REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ojm_1_A DATA FIRST_RESID 170 DATA SEQUENCE VKDTYTDRLD DWNGIIAGNQ YYDSKNDQMA KLNQELEGKV ADSLSSISSQ DATA SEQUENCE ADRIYLWEKF SNYKTSANLT ATYRKLEEMA KQVTNPSSRY YQDETVVRTV DATA SEQUENCE RDSMEWMHKH VYNSEKSIVG NWWDYEIGTP RAINNTLSLM KEYFSDEEIK DATA SEQUENCE KYTDVIEKFV PDPEHFRKTT DNPFKALGGN LVDMGRVKVI AGLLRKDDQE DATA SEQUENCE ISSTIRSIEQ VFKLVDQGEG FYQDGSYIDH TNVAYTGAYG NVLIDGLSQL DATA SEQUENCE LPVIQKTKNP IDKDKMQTMY HWIDKSFAPL LVNGELMDMS RGRSISRANS DATA SEQUENCE EGHVAAVEVL RGIHRIADMS EGETKQRLQS LVKTIVQSDS YYDVFKNLKT DATA SEQUENCE YKDISLMQSL LSDAGVASVP RTSYLSAFNK MDKTAMYNAE KGFGFGLSLF DATA SEQUENCE SSRTLNYEHM NKENKRGWYT SDGMFYLYNG DLSHYSDGYW PTVNPYKMPG DATA SEQUENCE TTETDAKRAD SDTGKVLPSA FVGTSKLDDA NATATMDFTN WNQTLTAHKS DATA SEQUENCE WFMLKDKIAF LGSNIQNTST DTAATTIDQR KLESSNPYKV YVNDKEASLT DATA SEQUENCE EQEKDYPETQ SVFLESSDSK KNIGYFFFKK SSISMSKALQ KGAWKDINEG DATA SEQUENCE QSDKEVENEF LTISQAHKQN GDSYGYMLIP NVDRATFNQM IKELESSLIE DATA SEQUENCE NNETLQSVYD AKQGVWGIVK YDDSVSTISN QFQVLKRGVY TIRKEGDEYK DATA SEQUENCE IAYYNPETQE SAPDQEVFKK LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 170 V HA 0.000 nan 4.120 nan 0.000 0.244 170 V C 0.000 176.132 176.094 0.063 0.000 1.182 170 V CA 0.000 62.329 62.300 0.049 0.000 1.235 170 V CB 0.000 31.857 31.823 0.057 0.000 1.184 171 K N 3.838 124.266 120.400 0.046 0.000 2.419 171 K HA 0.336 4.655 4.320 -0.002 0.000 0.282 171 K C -0.156 176.471 176.600 0.046 0.000 1.056 171 K CA 0.652 56.967 56.287 0.046 0.000 1.035 171 K CB 0.443 32.960 32.500 0.028 0.000 0.921 171 K HN 0.877 nan 8.250 nan 0.000 0.472 172 D N 1.092 121.527 120.400 0.057 0.000 3.009 172 D HA 0.019 4.658 4.640 -0.002 0.000 0.318 172 D C 0.829 177.109 176.300 -0.034 0.000 1.273 172 D CA -0.387 53.625 54.000 0.021 0.000 1.001 172 D CB -0.047 40.796 40.800 0.072 0.000 1.411 172 D HN 0.351 nan 8.370 nan 0.000 0.577 173 T N -2.759 111.693 114.554 -0.169 0.000 2.833 173 T HA -0.166 4.183 4.350 -0.002 0.000 0.269 173 T C 1.592 176.176 174.700 -0.193 0.000 1.054 173 T CA 1.182 63.147 62.100 -0.224 0.000 1.135 173 T CB -0.794 67.861 68.868 -0.354 0.000 0.869 173 T HN 0.373 nan 8.240 nan 0.000 0.466 174 Y N 2.839 123.146 120.300 0.012 0.000 2.163 174 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 174 Y C 3.282 179.196 175.900 0.023 0.000 1.136 174 Y CA 1.323 59.429 58.100 0.009 0.000 1.147 174 Y CB -1.402 37.059 38.460 0.002 0.000 0.987 174 Y HN 0.452 nan 8.280 nan 0.000 0.509 175 T N -2.685 111.975 114.554 0.177 0.000 2.867 175 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 175 T C 1.418 176.175 174.700 0.095 0.000 1.057 175 T CA 1.461 63.635 62.100 0.124 0.000 1.136 175 T CB -0.410 68.517 68.868 0.098 0.000 0.874 175 T HN 0.161 nan 8.240 nan 0.000 0.466 176 D N 1.229 121.668 120.400 0.064 0.000 2.097 176 D HA -0.056 4.583 4.640 -0.002 0.000 0.195 176 D C 2.502 178.847 176.300 0.076 0.000 0.989 176 D CA 0.878 54.909 54.000 0.051 0.000 0.827 176 D CB -0.187 40.623 40.800 0.016 0.000 0.966 176 D HN 0.246 nan 8.370 nan 0.000 0.456 177 R N 0.303 120.850 120.500 0.077 0.000 2.096 177 R HA -0.010 4.329 4.340 -0.002 0.000 0.235 177 R C 2.569 178.963 176.300 0.157 0.000 1.127 177 R CA 0.333 56.493 56.100 0.101 0.000 0.968 177 R CB -0.927 29.420 30.300 0.077 0.000 0.861 177 R HN 0.319 nan 8.270 nan 0.000 0.440 178 L N 0.739 122.055 121.223 0.156 0.000 2.141 178 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 178 L C 1.841 178.850 176.870 0.233 0.000 1.094 178 L CA 1.054 56.020 54.840 0.211 0.000 0.763 178 L CB -0.394 41.764 42.059 0.165 0.000 0.908 178 L HN 0.065 nan 8.230 nan 0.000 0.437 179 D N 0.082 120.578 120.400 0.161 0.000 2.117 179 D HA -0.175 4.464 4.640 -0.002 0.000 0.198 179 D C 1.751 178.136 176.300 0.142 0.000 0.982 179 D CA 1.174 55.251 54.000 0.128 0.000 0.828 179 D CB -0.119 40.732 40.800 0.084 0.000 0.967 179 D HN 0.292 nan 8.370 nan 0.000 0.464 180 D N -0.108 120.390 120.400 0.162 0.000 2.117 180 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 180 D C 1.911 178.354 176.300 0.239 0.000 0.987 180 D CA 0.442 54.548 54.000 0.176 0.000 0.829 180 D CB -0.410 40.492 40.800 0.170 0.000 0.961 180 D HN 0.429 nan 8.370 nan 0.000 0.460 181 W N 1.839 123.179 121.300 0.067 0.000 2.358 181 W HA -0.189 4.469 4.660 -0.002 0.000 0.303 181 W C 1.499 178.060 176.519 0.070 0.000 1.208 181 W CA 0.759 58.143 57.345 0.065 0.000 1.274 181 W CB -0.025 29.470 29.460 0.057 0.000 1.138 181 W HN -0.062 nan 8.180 nan 0.000 0.515 182 N N 0.443 119.202 118.700 0.099 0.000 2.166 182 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 182 N C 1.879 177.367 175.510 -0.037 0.000 1.019 182 N CA 1.825 54.862 53.050 -0.021 0.000 0.856 182 N CB -1.280 37.253 38.487 0.077 0.000 0.993 182 N HN 0.268 nan 8.380 nan 0.000 0.426 183 G N 0.411 109.231 108.800 0.034 0.000 2.471 183 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.219 183 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.219 183 G C 1.578 176.560 174.900 0.137 0.000 1.125 183 G CA 0.212 45.378 45.100 0.110 0.000 0.775 183 G HN 0.271 nan 8.290 nan 0.000 0.548 184 I N 0.736 121.284 120.570 -0.037 0.000 2.494 184 I HA 0.081 4.250 4.170 -0.002 0.000 0.250 184 I C 2.470 178.414 176.117 -0.288 0.000 1.112 184 I CA 0.564 61.782 61.300 -0.138 0.000 1.438 184 I CB -0.018 37.880 38.000 -0.169 0.000 1.111 184 I HN 0.244 nan 8.210 nan 0.000 0.431 185 I N -1.877 118.394 120.570 -0.499 0.000 3.251 185 I HA 0.221 4.390 4.170 -0.002 0.000 0.277 185 I C 1.796 177.752 176.117 -0.269 0.000 1.268 185 I CA 0.936 61.950 61.300 -0.477 0.000 1.449 185 I CB -0.002 37.568 38.000 -0.717 0.000 1.083 185 I HN 0.063 nan 8.210 nan 0.000 0.464 186 A N 0.989 123.701 122.820 -0.180 0.000 1.690 186 A HA 0.533 4.852 4.320 -0.002 0.000 0.213 186 A C 1.765 179.336 177.584 -0.021 0.000 1.785 186 A CA 0.614 52.574 52.037 -0.129 0.000 1.230 186 A CB -0.296 18.669 19.000 -0.057 0.000 1.175 186 A HN 0.709 nan 8.150 nan 0.000 0.468 187 G N 0.935 109.805 108.800 0.116 0.000 2.198 187 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.257 187 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.257 187 G C 0.478 175.634 174.900 0.427 0.000 1.042 187 G CA 0.662 45.968 45.100 0.342 0.000 0.791 187 G HN 0.381 nan 8.290 nan 0.000 0.502 188 N N 0.393 119.269 118.700 0.294 0.000 2.192 188 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 188 N C 2.454 178.008 175.510 0.073 0.000 1.013 188 N CA 1.756 54.954 53.050 0.246 0.000 0.863 188 N CB -0.249 38.318 38.487 0.134 0.000 0.990 188 N HN 0.962 nan 8.380 nan 0.000 0.430 189 Q N -0.469 119.275 119.800 -0.094 0.000 2.291 189 Q HA -0.138 4.201 4.340 -0.002 0.000 0.206 189 Q C 0.695 176.532 176.000 -0.272 0.000 0.976 189 Q CA 1.265 56.915 55.803 -0.255 0.000 0.875 189 Q CB -0.334 28.138 28.738 -0.443 0.000 0.927 189 Q HN 0.429 nan 8.270 nan 0.000 0.450 190 Y N -1.011 119.346 120.300 0.095 0.000 2.482 190 Y HA 0.162 4.711 4.550 -0.002 0.000 0.270 190 Y C 0.252 176.137 175.900 -0.024 0.000 1.152 190 Y CA -1.096 57.037 58.100 0.054 0.000 1.292 190 Y CB -0.243 38.275 38.460 0.097 0.000 1.070 190 Y HN 0.119 nan 8.280 nan 0.000 0.528 191 Y N 2.444 122.679 120.300 -0.107 0.000 2.702 191 Y HA 0.156 4.704 4.550 -0.002 0.000 0.336 191 Y C -0.180 175.579 175.900 -0.236 0.000 1.235 191 Y CA -0.114 57.747 58.100 -0.398 0.000 1.492 191 Y CB 0.370 38.478 38.460 -0.586 0.000 1.308 191 Y HN 0.088 nan 8.280 nan 0.000 0.589 192 D N 2.979 122.718 120.400 -1.101 0.000 2.479 192 D HA 0.135 4.774 4.640 -0.002 0.000 0.246 192 D C 0.344 176.103 176.300 -0.902 0.000 1.336 192 D CA 0.043 53.625 54.000 -0.696 0.000 0.967 192 D CB 1.052 41.630 40.800 -0.370 0.000 1.275 192 D HN 0.497 nan 8.370 nan 0.000 0.577 193 S N 3.302 118.650 115.700 -0.587 0.000 2.440 193 S HA -0.178 4.291 4.470 -0.002 0.000 0.238 193 S C 1.306 175.775 174.600 -0.217 0.000 1.010 193 S CA 0.741 58.766 58.200 -0.292 0.000 0.972 193 S CB -0.149 63.037 63.200 -0.023 0.000 0.774 193 S HN 0.500 nan 8.310 nan 0.000 0.501 194 K N 1.294 121.565 120.400 -0.215 0.000 2.459 194 K HA 0.156 4.475 4.320 -0.002 0.000 0.193 194 K C 0.436 176.934 176.600 -0.170 0.000 1.030 194 K CA 0.018 56.214 56.287 -0.152 0.000 1.026 194 K CB -0.118 32.310 32.500 -0.120 0.000 0.809 194 K HN 0.305 nan 8.250 nan 0.000 0.504 195 N N 1.928 120.482 118.700 -0.244 0.000 2.437 195 N HA -0.042 4.697 4.740 -0.002 0.000 0.243 195 N C -0.034 175.353 175.510 -0.205 0.000 1.041 195 N CA 0.247 53.161 53.050 -0.227 0.000 0.940 195 N CB 1.354 39.677 38.487 -0.273 0.000 1.133 195 N HN -0.016 nan 8.380 nan 0.000 0.506 196 D N 2.228 122.527 120.400 -0.169 0.000 2.106 196 D HA -0.192 4.447 4.640 -0.002 0.000 0.191 196 D C 1.370 177.576 176.300 -0.156 0.000 0.997 196 D CA 1.640 55.553 54.000 -0.146 0.000 0.834 196 D CB 0.486 41.200 40.800 -0.143 0.000 0.956 196 D HN 0.518 nan 8.370 nan 0.000 0.448 197 Q N -0.609 119.045 119.800 -0.244 0.000 2.124 197 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 197 Q C 2.387 178.347 176.000 -0.068 0.000 0.977 197 Q CA 0.926 56.566 55.803 -0.272 0.000 0.850 197 Q CB -0.323 28.027 28.738 -0.647 0.000 0.901 197 Q HN 0.509 nan 8.270 nan 0.000 0.429 198 M N -0.281 119.291 119.600 -0.047 0.000 2.132 198 M HA -0.087 4.391 4.480 -0.002 0.000 0.263 198 M C 2.246 178.684 176.300 0.229 0.000 1.065 198 M CA 1.407 56.782 55.300 0.124 0.000 1.122 198 M CB -0.408 32.093 32.600 -0.165 0.000 1.365 198 M HN 0.136 nan 8.290 nan 0.000 0.411 199 A N 0.374 123.229 122.820 0.057 0.000 1.978 199 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 199 A C 2.135 179.804 177.584 0.142 0.000 1.170 199 A CA 1.915 54.041 52.037 0.148 0.000 0.636 199 A CB -0.631 18.387 19.000 0.030 0.000 0.810 199 A HN 0.452 nan 8.150 nan 0.000 0.448 200 K N -0.907 119.545 120.400 0.087 0.000 2.057 200 K HA -0.089 4.229 4.320 -0.002 0.000 0.206 200 K C 1.883 178.548 176.600 0.108 0.000 1.050 200 K CA 1.361 57.688 56.287 0.066 0.000 0.935 200 K CB -0.233 32.277 32.500 0.016 0.000 0.715 200 K HN 0.367 nan 8.250 nan 0.000 0.439 201 L N 1.936 123.263 121.223 0.173 0.000 2.056 201 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 201 L C 1.949 178.940 176.870 0.202 0.000 1.078 201 L CA 1.744 56.687 54.840 0.171 0.000 0.749 201 L CB -0.918 41.257 42.059 0.193 0.000 0.901 201 L HN 0.305 nan 8.230 nan 0.000 0.433 202 N N -0.633 118.268 118.700 0.335 0.000 2.069 202 N HA -0.319 4.420 4.740 -0.002 0.000 0.191 202 N C 1.963 177.543 175.510 0.117 0.000 1.031 202 N CA 1.763 54.950 53.050 0.229 0.000 0.852 202 N CB -0.080 38.481 38.487 0.123 0.000 1.018 202 N HN 0.514 nan 8.380 nan 0.000 0.423 203 Q N 1.303 121.168 119.800 0.108 0.000 2.152 203 Q HA -0.194 4.145 4.340 -0.002 0.000 0.206 203 Q C 1.909 177.947 176.000 0.064 0.000 0.985 203 Q CA 1.967 57.813 55.803 0.071 0.000 0.863 203 Q CB -0.285 28.487 28.738 0.056 0.000 0.904 203 Q HN 0.523 nan 8.270 nan 0.000 0.422 204 E N -0.589 119.649 120.200 0.064 0.000 2.077 204 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 204 E C 1.831 178.455 176.600 0.041 0.000 0.989 204 E CA 1.210 57.636 56.400 0.044 0.000 0.800 204 E CB -0.175 29.546 29.700 0.036 0.000 0.746 204 E HN 0.490 nan 8.360 nan 0.000 0.452 205 L N 0.896 122.150 121.223 0.051 0.000 2.141 205 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 205 L C 2.594 179.514 176.870 0.084 0.000 1.094 205 L CA 0.782 55.649 54.840 0.045 0.000 0.763 205 L CB -0.320 41.766 42.059 0.044 0.000 0.908 205 L HN 0.137 nan 8.230 nan 0.000 0.437 206 E N 0.299 120.568 120.200 0.116 0.000 2.051 206 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 206 E C 2.201 178.912 176.600 0.185 0.000 0.991 206 E CA 1.497 58.014 56.400 0.195 0.000 0.799 206 E CB -0.433 29.334 29.700 0.112 0.000 0.748 206 E HN 0.516 nan 8.360 nan 0.000 0.449 207 G N 1.579 110.439 108.800 0.101 0.000 2.418 207 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.217 207 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.217 207 G C 1.627 176.558 174.900 0.051 0.000 1.158 207 G CA 0.777 45.922 45.100 0.075 0.000 0.771 207 G HN 0.213 nan 8.290 nan 0.000 0.545 208 K N -0.083 120.333 120.400 0.026 0.000 2.026 208 K HA -0.003 4.316 4.320 -0.002 0.000 0.208 208 K C 2.573 179.150 176.600 -0.039 0.000 1.048 208 K CA 1.061 57.337 56.287 -0.019 0.000 0.929 208 K CB -0.320 32.156 32.500 -0.040 0.000 0.713 208 K HN 0.196 nan 8.250 nan 0.000 0.439 209 V N 1.454 121.348 119.914 -0.035 0.000 2.343 209 V HA -0.253 3.865 4.120 -0.002 0.000 0.247 209 V C 2.358 178.381 176.094 -0.119 0.000 1.051 209 V CA 1.989 64.207 62.300 -0.138 0.000 1.036 209 V CB -0.665 30.990 31.823 -0.279 0.000 0.654 209 V HN 0.362 nan 8.190 nan 0.000 0.451 210 A N 0.066 122.908 122.820 0.036 0.000 1.883 210 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 210 A C 2.016 179.643 177.584 0.070 0.000 1.186 210 A CA 2.165 54.275 52.037 0.121 0.000 0.624 210 A CB -0.691 18.422 19.000 0.189 0.000 0.822 210 A HN 0.550 nan 8.150 nan 0.000 0.444 211 D N -0.159 120.271 120.400 0.049 0.000 2.117 211 D HA -0.078 4.560 4.640 -0.002 0.000 0.197 211 D C 2.286 178.631 176.300 0.076 0.000 0.987 211 D CA 1.579 55.606 54.000 0.046 0.000 0.829 211 D CB -0.392 40.417 40.800 0.016 0.000 0.961 211 D HN 0.391 nan 8.370 nan 0.000 0.460 212 S N 0.415 116.141 115.700 0.045 0.000 2.368 212 S HA -0.045 4.424 4.470 -0.002 0.000 0.224 212 S C 2.226 177.059 174.600 0.389 0.000 1.029 212 S CA 0.438 58.731 58.200 0.155 0.000 0.988 212 S CB -0.146 63.032 63.200 -0.037 0.000 0.838 212 S HN 0.236 nan 8.310 nan 0.000 0.462 213 L N 1.685 123.008 121.223 0.167 0.000 2.093 213 L HA -0.087 4.251 4.340 -0.002 0.000 0.208 213 L C 2.609 179.540 176.870 0.102 0.000 1.085 213 L CA 1.409 56.314 54.840 0.108 0.000 0.755 213 L CB -0.660 41.401 42.059 0.002 0.000 0.904 213 L HN 0.421 nan 8.230 nan 0.000 0.435 214 S N -1.611 114.153 115.700 0.107 0.000 2.522 214 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 214 S C 1.765 176.420 174.600 0.092 0.000 0.986 214 S CA 0.704 58.953 58.200 0.081 0.000 0.929 214 S CB -0.101 63.141 63.200 0.071 0.000 0.769 214 S HN 0.493 nan 8.310 nan 0.000 0.529 215 S N 0.057 115.859 115.700 0.171 0.000 2.526 215 S HA 0.381 4.849 4.470 -0.002 0.000 0.220 215 S C 0.461 175.132 174.600 0.119 0.000 1.017 215 S CA -0.609 57.705 58.200 0.190 0.000 0.930 215 S CB -0.591 62.774 63.200 0.274 0.000 0.856 215 S HN 0.556 nan 8.310 nan 0.000 0.497 216 I N 2.915 123.495 120.570 0.015 0.000 2.813 216 I HA 0.099 4.268 4.170 -0.002 0.000 0.287 216 I C 0.202 176.084 176.117 -0.392 0.000 1.196 216 I CA 0.029 60.971 61.300 -0.597 0.000 1.421 216 I CB 0.967 38.605 38.000 -0.603 0.000 1.365 216 I HN 0.175 nan 8.210 nan 0.000 0.591 217 S N 3.981 119.386 115.700 -0.493 0.000 2.584 217 S HA 0.016 4.485 4.470 -0.002 0.000 0.270 217 S C 0.220 174.624 174.600 -0.328 0.000 1.346 217 S CA -0.366 57.617 58.200 -0.362 0.000 1.018 217 S CB 0.665 63.587 63.200 -0.464 0.000 0.899 217 S HN 0.741 nan 8.310 nan 0.000 0.542 218 S N 2.469 118.013 115.700 -0.260 0.000 3.869 218 S HA 0.123 4.592 4.470 -0.002 0.000 0.241 218 S C 0.697 175.181 174.600 -0.194 0.000 1.363 218 S CA -0.515 57.568 58.200 -0.195 0.000 0.894 218 S CB -0.203 62.912 63.200 -0.142 0.000 1.519 218 S HN 0.687 nan 8.310 nan 0.000 0.470 219 Q N 0.811 120.490 119.800 -0.203 0.000 2.570 219 Q HA -0.249 4.090 4.340 -0.002 0.000 0.218 219 Q C 0.525 176.472 176.000 -0.089 0.000 0.973 219 Q CA 1.075 56.787 55.803 -0.152 0.000 0.953 219 Q CB -0.684 27.996 28.738 -0.097 0.000 0.942 219 Q HN 0.951 nan 8.270 nan 0.000 0.552 220 A N 2.172 124.932 122.820 -0.100 0.000 2.412 220 A HA 0.237 4.556 4.320 -0.002 0.000 0.334 220 A C 0.153 177.690 177.584 -0.077 0.000 1.419 220 A CA -0.173 51.824 52.037 -0.065 0.000 0.930 220 A CB 0.274 19.238 19.000 -0.059 0.000 1.149 220 A HN 0.458 nan 8.150 nan 0.000 0.515 221 D N 2.242 122.612 120.400 -0.050 0.000 2.699 221 D HA -0.213 4.426 4.640 -0.002 0.000 0.239 221 D C -0.089 176.147 176.300 -0.107 0.000 1.136 221 D CA 1.104 55.074 54.000 -0.050 0.000 0.668 221 D CB -1.477 39.297 40.800 -0.042 0.000 1.060 221 D HN 0.873 nan 8.370 nan 0.000 0.429 222 R N -0.256 120.156 120.500 -0.146 0.000 2.441 222 R HA 0.598 4.937 4.340 -0.002 0.000 0.284 222 R C 1.147 177.335 176.300 -0.187 0.000 1.070 222 R CA -0.761 55.154 56.100 -0.308 0.000 1.047 222 R CB 0.782 30.796 30.300 -0.478 0.000 1.016 222 R HN 0.192 nan 8.270 nan 0.000 0.477 223 I N 1.378 121.751 120.570 -0.329 0.000 3.941 223 I HA 0.123 4.292 4.170 -0.002 0.000 0.321 223 I C -0.411 175.839 176.117 0.221 0.000 1.284 223 I CA -0.101 61.189 61.300 -0.016 0.000 1.226 223 I CB 0.154 38.128 38.000 -0.043 0.000 1.045 223 I HN 0.684 nan 8.210 nan 0.000 0.420 224 Y N -3.406 116.875 120.300 -0.032 0.000 2.713 224 Y HA 0.460 5.009 4.550 -0.002 0.000 0.335 224 Y C -0.159 175.434 175.900 -0.512 0.000 1.222 224 Y CA -1.323 56.733 58.100 -0.073 0.000 1.061 224 Y CB 0.371 38.833 38.460 0.003 0.000 1.314 224 Y HN -0.322 nan 8.280 nan 0.000 0.453 225 L N -0.521 120.615 121.223 -0.144 0.000 2.130 225 L HA 0.160 4.499 4.340 -0.002 0.000 0.200 225 L C -0.057 176.536 176.870 -0.462 0.000 1.075 225 L CA 0.752 55.269 54.840 -0.537 0.000 0.768 225 L CB 0.234 41.948 42.059 -0.574 0.000 0.933 225 L HN 0.489 nan 8.230 nan 0.000 0.451 226 W N 0.550 121.960 121.300 0.184 0.000 2.600 226 W HA 0.215 4.874 4.660 -0.002 0.000 0.325 226 W C 0.993 177.373 176.519 -0.232 0.000 1.034 226 W CA -0.651 56.742 57.345 0.081 0.000 1.226 226 W CB 1.391 30.960 29.460 0.182 0.000 1.379 226 W HN 0.094 nan 8.180 nan 0.000 0.466 227 E N 2.115 122.168 120.200 -0.245 0.000 2.160 227 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 227 E C 1.166 177.445 176.600 -0.535 0.000 0.991 227 E CA 1.389 57.324 56.400 -0.774 0.000 0.810 227 E CB 0.381 29.847 29.700 -0.390 0.000 0.742 227 E HN 0.442 nan 8.360 nan 0.000 0.466 228 K N -0.792 119.345 120.400 -0.438 0.000 2.486 228 K HA -0.035 4.284 4.320 -0.002 0.000 0.194 228 K C 0.137 176.280 176.600 -0.762 0.000 1.033 228 K CA 0.298 56.207 56.287 -0.631 0.000 1.004 228 K CB 0.203 32.234 32.500 -0.782 0.000 0.798 228 K HN 0.029 nan 8.250 nan 0.000 0.495 229 F N -0.212 119.662 119.950 -0.127 0.000 2.761 229 F HA 0.130 4.656 4.527 -0.002 0.000 0.367 229 F C 1.118 176.766 175.800 -0.252 0.000 1.386 229 F CA -0.659 57.276 58.000 -0.107 0.000 1.177 229 F CB 0.439 39.441 39.000 0.004 0.000 1.092 229 F HN -0.118 nan 8.300 nan 0.000 0.517 230 S N -1.598 113.904 115.700 -0.329 0.000 2.470 230 S HA 0.012 4.481 4.470 -0.002 0.000 0.222 230 S C 0.818 175.046 174.600 -0.620 0.000 1.024 230 S CA 0.027 57.881 58.200 -0.577 0.000 0.931 230 S CB -0.276 62.462 63.200 -0.769 0.000 0.791 230 S HN 0.293 nan 8.310 nan 0.000 0.513 231 N N 1.242 119.737 118.700 -0.341 0.000 2.508 231 N HA 0.134 4.873 4.740 -0.002 0.000 0.253 231 N C -0.478 174.971 175.510 -0.103 0.000 1.145 231 N CA -0.480 52.468 53.050 -0.170 0.000 0.973 231 N CB -0.317 38.133 38.487 -0.061 0.000 1.305 231 N HN 0.235 nan 8.380 nan 0.000 0.506 232 Y N 1.637 122.029 120.300 0.154 0.000 2.632 232 Y HA 0.065 4.614 4.550 -0.002 0.000 0.301 232 Y C 1.684 177.682 175.900 0.163 0.000 1.172 232 Y CA 0.273 58.471 58.100 0.163 0.000 1.328 232 Y CB 0.139 38.714 38.460 0.191 0.000 1.016 232 Y HN 0.436 nan 8.280 nan 0.000 0.529 233 K N -0.369 120.174 120.400 0.238 0.000 2.243 233 K HA 0.065 4.384 4.320 -0.002 0.000 0.201 233 K C 0.352 177.064 176.600 0.187 0.000 1.051 233 K CA 0.521 56.929 56.287 0.201 0.000 0.970 233 K CB -0.179 32.405 32.500 0.140 0.000 0.755 233 K HN 0.072 nan 8.250 nan 0.000 0.465 234 T N 2.219 116.868 114.554 0.158 0.000 2.782 234 T HA 0.042 4.391 4.350 -0.002 0.000 0.298 234 T C 1.286 176.084 174.700 0.164 0.000 0.944 234 T CA -0.097 62.083 62.100 0.135 0.000 1.001 234 T CB 0.995 69.917 68.868 0.090 0.000 0.932 234 T HN 0.209 nan 8.240 nan 0.000 0.524 235 S N 3.280 119.094 115.700 0.190 0.000 2.392 235 S HA -0.247 4.222 4.470 -0.002 0.000 0.232 235 S C 2.433 177.079 174.600 0.077 0.000 1.041 235 S CA 1.030 59.336 58.200 0.176 0.000 1.026 235 S CB -0.508 62.856 63.200 0.274 0.000 0.845 235 S HN 0.754 nan 8.310 nan 0.000 0.465 236 A N 2.396 125.264 122.820 0.080 0.000 2.024 236 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 236 A C 2.054 179.656 177.584 0.031 0.000 1.164 236 A CA 1.639 53.704 52.037 0.047 0.000 0.643 236 A CB -1.117 17.908 19.000 0.042 0.000 0.806 236 A HN 0.776 nan 8.150 nan 0.000 0.451 237 N N -0.770 117.987 118.700 0.095 0.000 2.309 237 N HA -0.067 4.672 4.740 -0.002 0.000 0.182 237 N C 1.318 176.904 175.510 0.127 0.000 1.018 237 N CA 0.829 53.964 53.050 0.141 0.000 0.876 237 N CB -0.154 38.449 38.487 0.193 0.000 0.972 237 N HN 0.322 nan 8.380 nan 0.000 0.434 238 L N 0.542 121.818 121.223 0.089 0.000 2.005 238 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 238 L C 2.374 179.235 176.870 -0.016 0.000 1.072 238 L CA 1.568 56.413 54.840 0.008 0.000 0.744 238 L CB -0.962 40.969 42.059 -0.212 0.000 0.895 238 L HN 0.096 nan 8.230 nan 0.000 0.433 239 T N -0.389 114.117 114.554 -0.080 0.000 2.708 239 T HA -0.207 4.142 4.350 -0.002 0.000 0.266 239 T C 1.974 176.597 174.700 -0.128 0.000 1.037 239 T CA 1.379 63.431 62.100 -0.081 0.000 1.146 239 T CB -0.468 68.374 68.868 -0.044 0.000 0.865 239 T HN 0.400 nan 8.240 nan 0.000 0.435 240 A N 1.214 123.883 122.820 -0.252 0.000 1.933 240 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 240 A C 2.553 179.797 177.584 -0.566 0.000 1.175 240 A CA 2.076 53.785 52.037 -0.547 0.000 0.628 240 A CB -1.223 17.152 19.000 -1.042 0.000 0.814 240 A HN 0.475 nan 8.150 nan 0.000 0.444 241 T N -1.324 113.028 114.554 -0.338 0.000 2.701 241 T HA -0.134 4.215 4.350 -0.002 0.000 0.263 241 T C 1.724 176.336 174.700 -0.147 0.000 1.040 241 T CA 1.781 63.786 62.100 -0.158 0.000 1.147 241 T CB -0.442 68.464 68.868 0.063 0.000 0.865 241 T HN 0.544 nan 8.240 nan 0.000 0.426 242 Y N 1.358 121.608 120.300 -0.084 0.000 2.352 242 Y HA 0.024 4.573 4.550 -0.002 0.000 0.292 242 Y C 2.595 178.428 175.900 -0.112 0.000 1.136 242 Y CA 0.673 58.727 58.100 -0.077 0.000 1.227 242 Y CB -0.245 38.136 38.460 -0.132 0.000 0.991 242 Y HN 0.063 nan 8.280 nan 0.000 0.545 243 R N 0.028 120.507 120.500 -0.034 0.000 2.148 243 R HA -0.125 4.214 4.340 -0.002 0.000 0.227 243 R C 2.030 178.242 176.300 -0.146 0.000 1.103 243 R CA 1.093 57.137 56.100 -0.093 0.000 0.983 243 R CB -0.117 30.098 30.300 -0.141 0.000 0.874 243 R HN 0.314 nan 8.270 nan 0.000 0.451 244 K N 0.475 120.722 120.400 -0.255 0.000 2.097 244 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 244 K C 1.992 178.516 176.600 -0.127 0.000 1.050 244 K CA 0.952 57.039 56.287 -0.332 0.000 0.938 244 K CB 0.015 32.032 32.500 -0.806 0.000 0.718 244 K HN 0.160 nan 8.250 nan 0.000 0.442 245 L N 0.669 121.886 121.223 -0.009 0.000 2.093 245 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 245 L C 2.538 179.443 176.870 0.057 0.000 1.085 245 L CA 1.108 55.999 54.840 0.085 0.000 0.755 245 L CB -0.381 41.769 42.059 0.152 0.000 0.904 245 L HN 0.290 nan 8.230 nan 0.000 0.435 246 E N 0.783 121.004 120.200 0.035 0.000 2.110 246 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 246 E C 1.910 178.514 176.600 0.006 0.000 0.988 246 E CA 1.294 57.711 56.400 0.030 0.000 0.804 246 E CB 0.116 29.823 29.700 0.011 0.000 0.745 246 E HN 0.519 nan 8.360 nan 0.000 0.458 247 E N 0.037 120.219 120.200 -0.030 0.000 2.110 247 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 247 E C 2.169 178.755 176.600 -0.024 0.000 0.988 247 E CA 1.343 57.719 56.400 -0.040 0.000 0.804 247 E CB -0.096 29.559 29.700 -0.075 0.000 0.745 247 E HN 0.379 nan 8.360 nan 0.000 0.458 248 M N 0.364 119.947 119.600 -0.027 0.000 2.175 248 M HA -0.130 4.349 4.480 -0.002 0.000 0.264 248 M C 2.493 178.801 176.300 0.014 0.000 1.063 248 M CA 1.321 56.598 55.300 -0.038 0.000 1.119 248 M CB -0.189 32.393 32.600 -0.030 0.000 1.377 248 M HN 0.137 nan 8.290 nan 0.000 0.415 249 A N 0.641 123.491 122.820 0.051 0.000 1.902 249 A HA -0.171 4.147 4.320 -0.002 0.000 0.217 249 A C 2.091 179.735 177.584 0.101 0.000 1.181 249 A CA 1.642 53.737 52.037 0.096 0.000 0.623 249 A CB -0.499 18.576 19.000 0.124 0.000 0.818 249 A HN 0.427 nan 8.150 nan 0.000 0.443 250 K N -0.740 119.701 120.400 0.069 0.000 2.097 250 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 250 K C 2.135 178.795 176.600 0.100 0.000 1.049 250 K CA 1.386 57.715 56.287 0.069 0.000 0.933 250 K CB -0.101 32.412 32.500 0.021 0.000 0.717 250 K HN 0.417 nan 8.250 nan 0.000 0.442 251 Q N 0.166 120.026 119.800 0.100 0.000 2.269 251 Q HA -0.015 4.324 4.340 -0.002 0.000 0.201 251 Q C 2.181 178.305 176.000 0.206 0.000 0.946 251 Q CA 0.752 56.645 55.803 0.150 0.000 0.877 251 Q CB 0.024 28.881 28.738 0.198 0.000 0.963 251 Q HN 0.124 nan 8.270 nan 0.000 0.472 252 V N 1.400 121.412 119.914 0.163 0.000 2.759 252 V HA -0.138 3.981 4.120 -0.002 0.000 0.256 252 V C 2.033 178.288 176.094 0.268 0.000 1.080 252 V CA 2.029 64.421 62.300 0.153 0.000 1.101 252 V CB -0.837 30.989 31.823 0.005 0.000 0.698 252 V HN 0.466 nan 8.190 nan 0.000 0.477 253 T N -3.258 111.470 114.554 0.290 0.000 3.105 253 T HA 0.113 4.462 4.350 -0.002 0.000 0.253 253 T C 0.510 175.400 174.700 0.316 0.000 1.047 253 T CA -0.119 62.193 62.100 0.354 0.000 0.944 253 T CB -0.622 68.399 68.868 0.254 0.000 1.016 253 T HN 0.491 nan 8.240 nan 0.000 0.544 254 N N 1.834 120.677 118.700 0.239 0.000 2.485 254 N HA 0.277 5.015 4.740 -0.002 0.000 0.243 254 N C -2.143 173.184 175.510 -0.305 0.000 0.987 254 N CA -2.300 50.735 53.050 -0.025 0.000 0.940 254 N CB 1.615 40.063 38.487 -0.065 0.000 1.122 254 N HN -0.137 nan 8.380 nan 0.000 0.509 255 P HA -0.138 nan 4.420 nan 0.000 0.217 255 P C 0.374 177.316 177.300 -0.596 0.000 1.148 255 P CA 1.253 63.569 63.100 -1.307 0.000 0.834 255 P CB 0.309 31.554 31.700 -0.758 0.000 0.783 256 S N -1.986 113.495 115.700 -0.365 0.000 2.575 256 S HA 0.070 4.539 4.470 -0.002 0.000 0.215 256 S C 0.941 175.428 174.600 -0.189 0.000 0.966 256 S CA -0.108 57.964 58.200 -0.213 0.000 0.911 256 S CB -0.360 62.782 63.200 -0.096 0.000 0.780 256 S HN 0.127 nan 8.310 nan 0.000 0.514 257 S N 1.795 117.393 115.700 -0.171 0.000 2.584 257 S HA 0.171 4.640 4.470 -0.002 0.000 0.273 257 S C 1.323 175.885 174.600 -0.065 0.000 1.311 257 S CA -0.783 57.368 58.200 -0.082 0.000 1.034 257 S CB 0.687 63.907 63.200 0.033 0.000 0.939 257 S HN 0.536 nan 8.310 nan 0.000 0.513 258 R N 2.334 122.710 120.500 -0.207 0.000 2.285 258 R HA -0.022 4.317 4.340 -0.002 0.000 0.213 258 R C 0.120 176.214 176.300 -0.343 0.000 1.068 258 R CA 1.436 57.352 56.100 -0.307 0.000 1.004 258 R CB -0.422 29.598 30.300 -0.466 0.000 0.873 258 R HN 0.708 nan 8.270 nan 0.000 0.467 259 Y N -0.752 119.582 120.300 0.057 0.000 2.485 259 Y HA 0.163 4.712 4.550 -0.002 0.000 0.260 259 Y C -0.075 175.879 175.900 0.090 0.000 1.173 259 Y CA -1.580 56.550 58.100 0.051 0.000 1.252 259 Y CB -0.371 38.108 38.460 0.032 0.000 1.123 259 Y HN -0.002 nan 8.280 nan 0.000 0.524 260 Y N 2.688 123.030 120.300 0.071 0.000 2.721 260 Y HA -0.052 4.496 4.550 -0.002 0.000 0.329 260 Y C 1.075 177.014 175.900 0.065 0.000 1.211 260 Y CA -0.051 58.086 58.100 0.061 0.000 1.512 260 Y CB 0.022 38.497 38.460 0.026 0.000 1.249 260 Y HN 0.407 nan 8.280 nan 0.000 0.549 261 Q N 1.748 121.355 119.800 -0.322 0.000 2.436 261 Q HA -0.348 3.991 4.340 -0.002 0.000 0.264 261 Q C -0.490 175.426 176.000 -0.141 0.000 1.093 261 Q CA 1.194 56.819 55.803 -0.296 0.000 0.994 261 Q CB -1.018 27.428 28.738 -0.486 0.000 1.434 261 Q HN 0.727 nan 8.270 nan 0.000 0.520 262 D N 0.712 121.077 120.400 -0.059 0.000 2.382 262 D HA -0.010 4.629 4.640 -0.002 0.000 0.259 262 D C 1.036 177.291 176.300 -0.074 0.000 1.224 262 D CA 0.455 54.449 54.000 -0.010 0.000 0.894 262 D CB 0.876 41.742 40.800 0.111 0.000 1.127 262 D HN 0.285 nan 8.370 nan 0.000 0.487 263 E N 1.486 121.649 120.200 -0.062 0.000 2.118 263 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 263 E C 1.748 178.301 176.600 -0.078 0.000 0.992 263 E CA 1.964 58.316 56.400 -0.079 0.000 0.804 263 E CB -0.731 28.942 29.700 -0.045 0.000 0.741 263 E HN 0.563 nan 8.360 nan 0.000 0.458 264 T N -1.246 113.283 114.554 -0.042 0.000 2.867 264 T HA -0.058 4.291 4.350 -0.002 0.000 0.268 264 T C 2.000 176.664 174.700 -0.059 0.000 1.057 264 T CA 1.071 63.148 62.100 -0.037 0.000 1.136 264 T CB -0.612 68.252 68.868 -0.005 0.000 0.874 264 T HN 0.088 nan 8.240 nan 0.000 0.466 265 V N 1.160 121.035 119.914 -0.066 0.000 2.488 265 V HA -0.052 4.067 4.120 -0.002 0.000 0.246 265 V C 2.919 178.930 176.094 -0.139 0.000 1.046 265 V CA 0.918 63.160 62.300 -0.097 0.000 1.053 265 V CB -0.594 31.169 31.823 -0.099 0.000 0.679 265 V HN 0.361 nan 8.190 nan 0.000 0.458 266 V N 0.332 120.113 119.914 -0.221 0.000 2.287 266 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 266 V C 2.592 178.555 176.094 -0.218 0.000 1.053 266 V CA 2.594 64.685 62.300 -0.348 0.000 1.027 266 V CB -0.737 30.759 31.823 -0.544 0.000 0.646 266 V HN 0.498 nan 8.190 nan 0.000 0.447 267 R N -0.389 120.020 120.500 -0.151 0.000 2.096 267 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 267 R C 2.354 178.617 176.300 -0.061 0.000 1.127 267 R CA 1.995 58.038 56.100 -0.095 0.000 0.968 267 R CB -0.453 29.806 30.300 -0.069 0.000 0.861 267 R HN 0.536 nan 8.270 nan 0.000 0.440 268 T N 0.230 114.746 114.554 -0.063 0.000 2.746 268 T HA -0.112 4.237 4.350 -0.002 0.000 0.267 268 T C 1.779 176.474 174.700 -0.007 0.000 1.039 268 T CA 1.531 63.603 62.100 -0.047 0.000 1.142 268 T CB -0.129 68.710 68.868 -0.048 0.000 0.866 268 T HN 0.039 nan 8.240 nan 0.000 0.444 269 V N 1.313 121.233 119.914 0.010 0.000 2.307 269 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 269 V C 2.622 178.808 176.094 0.152 0.000 1.045 269 V CA 1.630 63.985 62.300 0.092 0.000 1.024 269 V CB -0.548 31.345 31.823 0.116 0.000 0.651 269 V HN 0.368 nan 8.190 nan 0.000 0.449 270 R N 0.011 120.569 120.500 0.097 0.000 2.083 270 R HA -0.172 4.167 4.340 -0.002 0.000 0.237 270 R C 2.081 178.467 176.300 0.142 0.000 1.137 270 R CA 1.880 58.066 56.100 0.143 0.000 0.951 270 R CB -0.451 29.803 30.300 -0.076 0.000 0.851 270 R HN 0.510 nan 8.270 nan 0.000 0.434 271 D N -0.248 120.199 120.400 0.077 0.000 2.178 271 D HA -0.053 4.586 4.640 -0.002 0.000 0.202 271 D C 1.850 178.218 176.300 0.113 0.000 0.974 271 D CA 1.074 55.129 54.000 0.091 0.000 0.841 271 D CB -0.074 40.747 40.800 0.036 0.000 0.953 271 D HN 0.042 nan 8.370 nan 0.000 0.478 272 S N 0.123 115.860 115.700 0.063 0.000 2.387 272 S HA -0.056 4.413 4.470 -0.002 0.000 0.226 272 S C 1.940 176.599 174.600 0.098 0.000 1.026 272 S CA 0.604 58.838 58.200 0.057 0.000 0.972 272 S CB 0.035 63.236 63.200 0.002 0.000 0.814 272 S HN 0.188 nan 8.310 nan 0.000 0.477 273 M N 1.212 120.831 119.600 0.030 0.000 2.086 273 M HA -0.069 4.410 4.480 -0.002 0.000 0.261 273 M C 2.256 178.474 176.300 -0.137 0.000 1.067 273 M CA 1.473 56.682 55.300 -0.152 0.000 1.116 273 M CB -1.344 30.951 32.600 -0.509 0.000 1.348 273 M HN 0.243 nan 8.290 nan 0.000 0.407 274 E N -0.680 119.535 120.200 0.026 0.000 2.077 274 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 274 E C 1.871 178.631 176.600 0.266 0.000 0.989 274 E CA 1.623 58.181 56.400 0.263 0.000 0.800 274 E CB -0.397 29.478 29.700 0.291 0.000 0.746 274 E HN 0.480 nan 8.360 nan 0.000 0.452 275 W N 0.098 121.448 121.300 0.083 0.000 2.354 275 W HA -0.188 4.471 4.660 -0.002 0.000 0.315 275 W C 1.891 178.451 176.519 0.069 0.000 1.206 275 W CA 1.859 59.259 57.345 0.092 0.000 1.290 275 W CB -0.183 29.321 29.460 0.072 0.000 1.152 275 W HN 0.086 nan 8.180 nan 0.000 0.489 276 M N -0.527 119.240 119.600 0.279 0.000 2.159 276 M HA -0.253 4.225 4.480 -0.002 0.000 0.263 276 M C 2.254 178.581 176.300 0.044 0.000 1.063 276 M CA 1.981 57.333 55.300 0.087 0.000 1.110 276 M CB -2.189 30.456 32.600 0.076 0.000 1.374 276 M HN 0.280 nan 8.290 nan 0.000 0.411 277 H N 0.803 119.914 119.070 0.069 0.000 2.387 277 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 277 H C 1.759 177.036 175.328 -0.085 0.000 1.099 277 H CA 1.637 57.745 56.048 0.101 0.000 1.315 277 H CB 0.218 30.152 29.762 0.288 0.000 1.380 277 H HN 0.360 nan 8.280 nan 0.000 0.513 278 K N -0.744 119.478 120.400 -0.297 0.000 2.098 278 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 278 K C 1.469 177.596 176.600 -0.788 0.000 1.051 278 K CA 0.817 56.735 56.287 -0.615 0.000 0.957 278 K CB 0.186 32.187 32.500 -0.832 0.000 0.738 278 K HN 0.493 nan 8.250 nan 0.000 0.447 279 H N -1.215 117.538 119.070 -0.529 0.000 2.755 279 H HA 0.173 4.728 4.556 -0.002 0.000 0.273 279 H C 1.308 176.380 175.328 -0.427 0.000 1.055 279 H CA 0.302 56.015 56.048 -0.558 0.000 1.191 279 H CB 1.024 30.215 29.762 -0.951 0.000 1.536 279 H HN -0.064 nan 8.280 nan 0.000 0.529 280 V N -1.138 118.612 119.914 -0.274 0.000 3.177 280 V HA 0.054 4.173 4.120 -0.002 0.000 0.220 280 V C -0.727 175.410 176.094 0.072 0.000 1.395 280 V CA 0.045 62.241 62.300 -0.174 0.000 1.317 280 V CB 1.000 32.537 31.823 -0.477 0.000 1.148 280 V HN 0.120 nan 8.190 nan 0.000 0.499 281 Y N 4.382 124.654 120.300 -0.047 0.000 2.363 281 Y HA 0.647 5.196 4.550 -0.002 0.000 0.325 281 Y C -0.415 175.536 175.900 0.085 0.000 0.984 281 Y CA -1.213 56.933 58.100 0.076 0.000 1.248 281 Y CB 0.759 39.292 38.460 0.121 0.000 1.116 281 Y HN 0.518 nan 8.280 nan 0.000 0.470 282 N N 1.232 119.841 118.700 -0.152 0.000 2.927 282 N HA 0.134 4.873 4.740 -0.002 0.000 0.248 282 N C -0.401 174.986 175.510 -0.204 0.000 1.443 282 N CA -0.745 52.165 53.050 -0.235 0.000 0.870 282 N CB 1.367 39.649 38.487 -0.342 0.000 1.444 282 N HN 0.233 nan 8.380 nan 0.000 0.519 283 S N -0.014 115.548 115.700 -0.229 0.000 2.462 283 S HA -0.142 4.327 4.470 -0.002 0.000 0.243 283 S C 1.017 175.469 174.600 -0.246 0.000 1.003 283 S CA 1.272 59.302 58.200 -0.283 0.000 0.970 283 S CB -0.363 62.711 63.200 -0.210 0.000 0.762 283 S HN 0.539 nan 8.310 nan 0.000 0.510 284 E N 0.208 120.312 120.200 -0.161 0.000 2.442 284 E HA 0.054 4.402 4.350 -0.002 0.000 0.195 284 E C 0.400 176.972 176.600 -0.046 0.000 1.030 284 E CA 0.329 56.665 56.400 -0.108 0.000 0.869 284 E CB 0.301 29.947 29.700 -0.090 0.000 0.857 284 E HN 0.273 nan 8.360 nan 0.000 0.505 285 K N 0.825 121.234 120.400 0.016 0.000 2.102 285 K HA 0.342 4.661 4.320 -0.002 0.000 0.244 285 K C 0.031 176.783 176.600 0.254 0.000 1.021 285 K CA -0.102 56.290 56.287 0.176 0.000 0.913 285 K CB 1.560 34.260 32.500 0.333 0.000 1.062 285 K HN -0.162 nan 8.250 nan 0.000 0.485 286 S N 0.107 115.969 115.700 0.271 0.000 2.599 286 S HA 0.473 4.942 4.470 -0.002 0.000 0.294 286 S C 0.073 174.683 174.600 0.018 0.000 1.094 286 S CA -0.807 57.529 58.200 0.227 0.000 0.931 286 S CB 1.181 64.437 63.200 0.092 0.000 1.093 286 S HN 0.379 nan 8.310 nan 0.000 0.488 287 I N 2.133 122.598 120.570 -0.175 0.000 2.668 287 I HA 0.096 4.265 4.170 -0.002 0.000 0.285 287 I C -0.800 175.089 176.117 -0.379 0.000 1.168 287 I CA 0.206 61.039 61.300 -0.777 0.000 1.424 287 I CB 0.174 37.930 38.000 -0.407 0.000 1.377 287 I HN 0.147 nan 8.210 nan 0.000 0.560 288 V N 6.735 126.437 119.914 -0.354 0.000 2.419 288 V HA 0.745 4.863 4.120 -0.002 0.000 0.287 288 V C 0.514 176.691 176.094 0.138 0.000 1.017 288 V CA 0.223 62.535 62.300 0.019 0.000 0.844 288 V CB 0.582 32.494 31.823 0.149 0.000 1.011 288 V HN 1.178 nan 8.190 nan 0.000 0.429 289 G N 5.011 113.875 108.800 0.107 0.000 2.715 289 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.221 289 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.221 289 G C -0.343 174.644 174.900 0.145 0.000 1.204 289 G CA -0.091 45.095 45.100 0.143 0.000 1.063 289 G HN 0.688 nan 8.290 nan 0.000 0.586 290 N N 1.835 120.633 118.700 0.164 0.000 2.434 290 N HA 0.212 4.951 4.740 -0.002 0.000 0.272 290 N C 1.693 177.292 175.510 0.148 0.000 1.040 290 N CA 0.045 53.174 53.050 0.132 0.000 0.956 290 N CB 0.580 39.088 38.487 0.036 0.000 1.108 290 N HN 0.759 nan 8.380 nan 0.000 0.481 291 W N 3.829 125.231 121.300 0.169 0.000 2.350 291 W HA -0.144 4.514 4.660 -0.002 0.000 0.289 291 W C 1.316 177.958 176.519 0.205 0.000 1.215 291 W CA 0.060 57.498 57.345 0.156 0.000 1.236 291 W CB -1.154 28.400 29.460 0.157 0.000 1.130 291 W HN 0.652 nan 8.180 nan 0.000 0.541 292 W N 3.116 123.578 121.300 -1.397 0.000 2.321 292 W HA -0.233 4.426 4.660 -0.002 0.000 0.306 292 W C 2.151 178.354 176.519 -0.526 0.000 1.217 292 W CA 2.820 59.362 57.345 -1.339 0.000 1.257 292 W CB -0.487 28.247 29.460 -1.210 0.000 1.145 292 W HN -0.162 nan 8.180 nan 0.000 0.509 293 D N -1.245 119.116 120.400 -0.065 0.000 2.117 293 D HA -0.232 4.406 4.640 -0.002 0.000 0.197 293 D C 1.833 177.943 176.300 -0.317 0.000 0.987 293 D CA 1.713 55.627 54.000 -0.143 0.000 0.829 293 D CB -0.794 39.995 40.800 -0.019 0.000 0.961 293 D HN 0.261 nan 8.370 nan 0.000 0.460 294 Y N 1.252 121.397 120.300 -0.258 0.000 2.314 294 Y HA -0.042 4.507 4.550 -0.002 0.000 0.293 294 Y C 2.194 177.991 175.900 -0.173 0.000 1.129 294 Y CA 0.884 58.816 58.100 -0.279 0.000 1.201 294 Y CB 0.112 38.284 38.460 -0.480 0.000 0.999 294 Y HN 0.029 nan 8.280 nan 0.000 0.541 295 E N -1.464 118.741 120.200 0.009 0.000 2.413 295 E HA 0.145 4.494 4.350 -0.002 0.000 0.203 295 E C 1.265 177.814 176.600 -0.085 0.000 0.957 295 E CA 0.457 56.929 56.400 0.121 0.000 0.950 295 E CB 0.469 30.436 29.700 0.444 0.000 0.957 295 E HN 0.418 nan 8.360 nan 0.000 0.497 296 I N -0.706 119.535 120.570 -0.548 0.000 3.669 296 I HA 0.119 4.288 4.170 -0.002 0.000 0.255 296 I C 2.281 177.875 176.117 -0.872 0.000 1.144 296 I CA 0.406 61.253 61.300 -0.755 0.000 1.447 296 I CB -0.261 36.991 38.000 -1.247 0.000 1.622 296 I HN 0.046 nan 8.210 nan 0.000 0.435 297 G N 0.918 108.860 108.800 -1.430 0.000 2.514 297 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.217 297 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.217 297 G C 1.581 176.203 174.900 -0.463 0.000 1.198 297 G CA 1.983 46.527 45.100 -0.926 0.000 0.780 297 G HN 0.256 nan 8.290 nan 0.000 0.565 298 T N 1.860 116.128 114.554 -0.477 0.000 2.737 298 T HA -0.025 4.324 4.350 -0.002 0.000 0.265 298 T C 0.264 174.691 174.700 -0.455 0.000 1.038 298 T CA 1.511 63.306 62.100 -0.508 0.000 1.144 298 T CB -0.808 67.575 68.868 -0.809 0.000 0.866 298 T HN 0.215 nan 8.240 nan 0.000 0.434 299 P HA -0.033 nan 4.420 nan 0.000 0.215 299 P C 1.508 178.718 177.300 -0.150 0.000 1.153 299 P CA 1.161 64.165 63.100 -0.160 0.000 0.853 299 P CB 0.001 31.669 31.700 -0.053 0.000 0.788 300 R N -0.636 119.767 120.500 -0.161 0.000 2.081 300 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 300 R C 2.277 178.550 176.300 -0.046 0.000 1.131 300 R CA 1.632 57.689 56.100 -0.073 0.000 0.960 300 R CB -0.995 29.260 30.300 -0.075 0.000 0.856 300 R HN 0.147 nan 8.270 nan 0.000 0.436 301 A N 0.873 123.626 122.820 -0.111 0.000 1.930 301 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 301 A C 2.112 179.654 177.584 -0.070 0.000 1.175 301 A CA 1.078 53.076 52.037 -0.065 0.000 0.627 301 A CB -0.381 18.587 19.000 -0.054 0.000 0.815 301 A HN 0.178 nan 8.150 nan 0.000 0.443 302 I N 0.007 120.457 120.570 -0.200 0.000 2.202 302 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 302 I C 2.199 178.270 176.117 -0.077 0.000 1.091 302 I CA 1.138 62.319 61.300 -0.197 0.000 1.368 302 I CB -0.478 37.330 38.000 -0.321 0.000 1.058 302 I HN 0.300 nan 8.210 nan 0.000 0.410 303 N N 1.270 119.941 118.700 -0.048 0.000 2.036 303 N HA -0.193 4.546 4.740 -0.002 0.000 0.195 303 N C 1.574 177.142 175.510 0.097 0.000 1.037 303 N CA 1.535 54.589 53.050 0.007 0.000 0.855 303 N CB -0.716 37.770 38.487 -0.001 0.000 1.033 303 N HN 0.334 nan 8.380 nan 0.000 0.423 304 N N 0.131 118.922 118.700 0.150 0.000 2.120 304 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 304 N C 1.684 177.275 175.510 0.135 0.000 1.024 304 N CA 1.144 54.319 53.050 0.210 0.000 0.852 304 N CB -0.823 37.760 38.487 0.161 0.000 1.003 304 N HN 0.269 nan 8.380 nan 0.000 0.424 305 T N 1.591 116.196 114.554 0.085 0.000 2.708 305 T HA 0.007 4.356 4.350 -0.002 0.000 0.266 305 T C 2.075 176.835 174.700 0.100 0.000 1.037 305 T CA 0.717 62.873 62.100 0.092 0.000 1.146 305 T CB -0.290 68.624 68.868 0.077 0.000 0.865 305 T HN 0.129 nan 8.240 nan 0.000 0.435 306 L N 0.736 121.967 121.223 0.012 0.000 2.056 306 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 306 L C 2.898 179.830 176.870 0.103 0.000 1.078 306 L CA 1.026 55.843 54.840 -0.038 0.000 0.749 306 L CB -0.634 41.346 42.059 -0.131 0.000 0.901 306 L HN 0.282 nan 8.230 nan 0.000 0.433 307 S N 0.270 116.051 115.700 0.134 0.000 2.356 307 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 307 S C 2.018 176.737 174.600 0.199 0.000 1.032 307 S CA 1.228 59.541 58.200 0.190 0.000 1.005 307 S CB -0.204 63.179 63.200 0.305 0.000 0.867 307 S HN 0.285 nan 8.310 nan 0.000 0.449 308 L N 0.249 121.587 121.223 0.193 0.000 2.083 308 L HA 0.056 4.394 4.340 -0.002 0.000 0.209 308 L C 2.009 179.019 176.870 0.233 0.000 1.083 308 L CA 1.117 56.066 54.840 0.182 0.000 0.752 308 L CB -0.249 41.900 42.059 0.150 0.000 0.899 308 L HN 0.360 nan 8.230 nan 0.000 0.433 309 M N -0.243 119.537 119.600 0.299 0.000 2.655 309 M HA 0.054 4.533 4.480 -0.002 0.000 0.311 309 M C 1.401 177.979 176.300 0.463 0.000 1.229 309 M CA -0.022 55.546 55.300 0.447 0.000 0.972 309 M CB 0.347 33.275 32.600 0.547 0.000 1.366 309 M HN 0.127 nan 8.290 nan 0.000 0.500 310 K N 0.058 120.635 120.400 0.296 0.000 2.281 310 K HA -0.132 4.187 4.320 -0.002 0.000 0.203 310 K C 0.686 177.383 176.600 0.163 0.000 1.046 310 K CA 1.254 57.691 56.287 0.249 0.000 0.938 310 K CB -0.182 32.413 32.500 0.159 0.000 0.737 310 K HN 0.457 nan 8.250 nan 0.000 0.458 311 E N -0.162 120.056 120.200 0.028 0.000 2.502 311 E HA -0.049 4.300 4.350 -0.002 0.000 0.194 311 E C 0.140 176.526 176.600 -0.357 0.000 1.062 311 E CA 0.322 56.612 56.400 -0.183 0.000 0.867 311 E CB 0.094 29.608 29.700 -0.310 0.000 0.888 311 E HN 0.461 nan 8.360 nan 0.000 0.510 312 Y N -1.321 119.002 120.300 0.040 0.000 2.500 312 Y HA 0.256 4.805 4.550 -0.002 0.000 0.246 312 Y C -0.041 175.665 175.900 -0.324 0.000 1.146 312 Y CA -0.287 57.726 58.100 -0.145 0.000 1.230 312 Y CB 0.647 38.975 38.460 -0.220 0.000 1.214 312 Y HN -0.124 nan 8.280 nan 0.000 0.526 313 F N -0.528 119.519 119.950 0.161 0.000 2.563 313 F HA 0.486 5.012 4.527 -0.002 0.000 0.316 313 F C 0.446 176.289 175.800 0.072 0.000 1.076 313 F CA -1.513 56.568 58.000 0.134 0.000 0.921 313 F CB 1.502 40.600 39.000 0.163 0.000 1.209 313 F HN -0.272 nan 8.300 nan 0.000 0.462 314 S N 0.069 115.919 115.700 0.250 0.000 2.669 314 S HA 0.238 4.707 4.470 -0.002 0.000 0.270 314 S C 0.456 175.116 174.600 0.101 0.000 1.225 314 S CA -0.702 57.573 58.200 0.125 0.000 0.991 314 S CB 1.115 64.358 63.200 0.071 0.000 0.987 314 S HN 0.597 nan 8.310 nan 0.000 0.552 315 D N 0.570 120.999 120.400 0.048 0.000 2.178 315 D HA -0.108 4.531 4.640 -0.002 0.000 0.201 315 D C 1.661 177.948 176.300 -0.022 0.000 0.980 315 D CA 1.323 55.331 54.000 0.013 0.000 0.842 315 D CB -0.217 40.582 40.800 -0.002 0.000 0.948 315 D HN 0.845 nan 8.370 nan 0.000 0.472 316 E N 0.724 120.908 120.200 -0.027 0.000 2.106 316 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 316 E C 1.698 178.224 176.600 -0.124 0.000 0.984 316 E CA 0.759 57.118 56.400 -0.068 0.000 0.806 316 E CB 0.208 29.874 29.700 -0.057 0.000 0.750 316 E HN 0.304 nan 8.360 nan 0.000 0.458 317 E N 0.279 120.425 120.200 -0.089 0.000 2.072 317 E HA -0.157 4.192 4.350 -0.002 0.000 0.191 317 E C 2.192 178.646 176.600 -0.243 0.000 0.985 317 E CA 0.949 57.230 56.400 -0.198 0.000 0.801 317 E CB -0.032 29.735 29.700 0.112 0.000 0.750 317 E HN 0.366 nan 8.360 nan 0.000 0.452 318 I N 1.266 121.796 120.570 -0.066 0.000 2.286 318 I HA -0.266 3.902 4.170 -0.002 0.000 0.248 318 I C 2.592 178.653 176.117 -0.093 0.000 1.115 318 I CA 1.080 62.342 61.300 -0.064 0.000 1.392 318 I CB -0.154 37.833 38.000 -0.021 0.000 1.065 318 I HN 0.025 nan 8.210 nan 0.000 0.418 319 K N 1.400 121.732 120.400 -0.113 0.000 2.097 319 K HA -0.212 4.107 4.320 -0.002 0.000 0.205 319 K C 2.270 178.786 176.600 -0.140 0.000 1.050 319 K CA 1.213 57.434 56.287 -0.111 0.000 0.938 319 K CB 0.007 32.446 32.500 -0.103 0.000 0.718 319 K HN 0.095 nan 8.250 nan 0.000 0.442 320 K N -0.068 120.183 120.400 -0.248 0.000 2.026 320 K HA -0.178 4.141 4.320 -0.002 0.000 0.208 320 K C 1.631 178.070 176.600 -0.268 0.000 1.048 320 K CA 1.558 57.639 56.287 -0.344 0.000 0.929 320 K CB -0.162 31.958 32.500 -0.632 0.000 0.713 320 K HN 0.184 nan 8.250 nan 0.000 0.439 321 Y N 0.682 120.907 120.300 -0.125 0.000 2.583 321 Y HA -0.046 4.503 4.550 -0.002 0.000 0.293 321 Y C 2.086 177.970 175.900 -0.026 0.000 1.157 321 Y CA 1.218 59.279 58.100 -0.065 0.000 1.315 321 Y CB -0.268 38.122 38.460 -0.117 0.000 1.021 321 Y HN 0.271 nan 8.280 nan 0.000 0.536 322 T N -5.346 109.245 114.554 0.062 0.000 3.054 322 T HA 0.070 4.418 4.350 -0.002 0.000 0.255 322 T C 1.173 175.876 174.700 0.004 0.000 1.035 322 T CA 0.111 62.227 62.100 0.026 0.000 0.941 322 T CB 0.067 68.925 68.868 -0.016 0.000 1.026 322 T HN -0.025 nan 8.240 nan 0.000 0.533 323 D N 1.706 122.103 120.400 -0.005 0.000 2.117 323 D HA -0.079 4.560 4.640 -0.002 0.000 0.197 323 D C 2.164 178.435 176.300 -0.049 0.000 0.987 323 D CA 0.762 54.743 54.000 -0.033 0.000 0.829 323 D CB -0.410 40.371 40.800 -0.030 0.000 0.961 323 D HN 0.285 nan 8.370 nan 0.000 0.460 324 V N 0.870 120.760 119.914 -0.040 0.000 2.490 324 V HA -0.206 3.913 4.120 -0.002 0.000 0.250 324 V C 2.158 178.245 176.094 -0.011 0.000 1.061 324 V CA 1.141 63.366 62.300 -0.125 0.000 1.064 324 V CB -0.286 31.367 31.823 -0.284 0.000 0.670 324 V HN 0.161 nan 8.190 nan 0.000 0.461 325 I N -0.249 120.354 120.570 0.055 0.000 2.315 325 I HA -0.117 4.052 4.170 -0.002 0.000 0.248 325 I C 2.508 178.670 176.117 0.075 0.000 1.117 325 I CA 1.254 62.627 61.300 0.121 0.000 1.404 325 I CB -0.424 37.620 38.000 0.074 0.000 1.071 325 I HN 0.303 nan 8.210 nan 0.000 0.419 326 E N 0.865 121.066 120.200 0.001 0.000 2.208 326 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 326 E C 1.989 178.552 176.600 -0.062 0.000 0.988 326 E CA 0.675 57.057 56.400 -0.030 0.000 0.828 326 E CB -0.259 29.409 29.700 -0.053 0.000 0.763 326 E HN 0.347 nan 8.360 nan 0.000 0.478 327 K N 0.408 120.734 120.400 -0.123 0.000 2.025 327 K HA -0.075 4.244 4.320 -0.002 0.000 0.207 327 K C 1.806 178.244 176.600 -0.269 0.000 1.049 327 K CA 0.892 57.021 56.287 -0.264 0.000 0.933 327 K CB -0.203 32.026 32.500 -0.451 0.000 0.714 327 K HN 0.069 nan 8.250 nan 0.000 0.438 328 F N 0.402 120.357 119.950 0.009 0.000 2.512 328 F HA 0.028 4.554 4.527 -0.002 0.000 0.296 328 F C 1.013 176.862 175.800 0.082 0.000 1.110 328 F CA 0.311 58.355 58.000 0.074 0.000 1.446 328 F CB 0.487 39.588 39.000 0.167 0.000 1.092 328 F HN -0.276 nan 8.300 nan 0.000 0.554 329 V N 1.900 121.935 119.914 0.200 0.000 2.464 329 V HA 0.175 4.294 4.120 -0.002 0.000 0.255 329 V C -1.801 174.297 176.094 0.006 0.000 0.946 329 V CA -0.784 61.579 62.300 0.105 0.000 0.988 329 V CB 0.836 32.743 31.823 0.140 0.000 1.210 329 V HN -0.072 nan 8.190 nan 0.000 0.523 330 P HA 0.070 nan 4.420 nan 0.000 0.230 330 P C 0.140 177.403 177.300 -0.063 0.000 1.168 330 P CA 0.729 63.800 63.100 -0.049 0.000 0.793 330 P CB 0.820 32.485 31.700 -0.057 0.000 0.851 331 D N 1.190 121.544 120.400 -0.077 0.000 2.392 331 D HA 0.156 4.795 4.640 -0.002 0.000 0.228 331 D C -1.600 174.609 176.300 -0.151 0.000 1.074 331 D CA -2.739 51.213 54.000 -0.080 0.000 0.838 331 D CB 1.422 42.199 40.800 -0.038 0.000 1.067 331 D HN -0.023 nan 8.370 nan 0.000 0.511 332 P HA -0.053 nan 4.420 nan 0.000 0.234 332 P C 0.338 177.486 177.300 -0.254 0.000 1.167 332 P CA 0.746 63.729 63.100 -0.195 0.000 0.763 332 P CB 0.530 32.160 31.700 -0.117 0.000 0.835 333 E N -1.470 118.586 120.200 -0.239 0.000 2.431 333 E HA 0.048 4.397 4.350 -0.002 0.000 0.200 333 E C -0.105 176.082 176.600 -0.688 0.000 0.995 333 E CA 0.193 56.364 56.400 -0.382 0.000 0.915 333 E CB 0.151 29.658 29.700 -0.323 0.000 0.930 333 E HN 0.506 nan 8.360 nan 0.000 0.496 334 H N -1.558 117.285 119.070 -0.379 0.000 2.928 334 H HA 0.415 4.970 4.556 -0.002 0.000 0.371 334 H C -1.143 173.778 175.328 -0.679 0.000 1.186 334 H CA -0.646 55.122 56.048 -0.467 0.000 1.134 334 H CB 1.121 30.701 29.762 -0.304 0.000 1.824 334 H HN -0.157 nan 8.280 nan 0.000 0.554 335 F N 0.056 119.628 119.950 -0.631 0.000 2.594 335 F HA 0.462 4.988 4.527 -0.002 0.000 0.335 335 F C 0.803 176.240 175.800 -0.604 0.000 1.058 335 F CA -0.858 56.761 58.000 -0.634 0.000 0.981 335 F CB 1.272 39.697 39.000 -0.958 0.000 1.289 335 F HN 0.494 nan 8.300 nan 0.000 0.490 336 R N 0.050 120.521 120.500 -0.048 0.000 3.770 336 R HA -0.250 4.089 4.340 -0.002 0.000 0.305 336 R C 1.220 177.509 176.300 -0.017 0.000 1.184 336 R CA 0.646 56.727 56.100 -0.032 0.000 0.823 336 R CB -1.123 29.070 30.300 -0.179 0.000 1.285 336 R HN 0.517 nan 8.270 nan 0.000 0.499 337 K N 1.019 121.417 120.400 -0.004 0.000 2.211 337 K HA -0.086 4.233 4.320 -0.002 0.000 0.204 337 K C 1.812 178.407 176.600 -0.009 0.000 1.047 337 K CA 2.138 58.403 56.287 -0.037 0.000 0.935 337 K CB -0.052 32.423 32.500 -0.042 0.000 0.728 337 K HN 0.467 nan 8.250 nan 0.000 0.452 338 T N -2.620 111.968 114.554 0.057 0.000 3.107 338 T HA 0.077 4.426 4.350 -0.002 0.000 0.249 338 T C 0.798 175.527 174.700 0.050 0.000 1.096 338 T CA 0.195 62.325 62.100 0.049 0.000 1.012 338 T CB -0.474 68.452 68.868 0.096 0.000 0.977 338 T HN 0.271 nan 8.240 nan 0.000 0.527 339 T N -1.598 112.982 114.554 0.043 0.000 2.892 339 T HA 0.404 4.752 4.350 -0.002 0.000 0.280 339 T C 0.071 174.775 174.700 0.006 0.000 1.004 339 T CA -0.683 61.437 62.100 0.033 0.000 0.950 339 T CB 1.144 70.038 68.868 0.044 0.000 1.309 339 T HN -0.118 nan 8.240 nan 0.000 0.592 340 D N 0.921 121.325 120.400 0.006 0.000 2.395 340 D HA 0.192 4.831 4.640 -0.002 0.000 0.226 340 D C -0.261 176.035 176.300 -0.006 0.000 1.146 340 D CA 0.062 54.059 54.000 -0.004 0.000 0.830 340 D CB -0.418 40.382 40.800 0.001 0.000 0.958 340 D HN 0.704 nan 8.370 nan 0.000 0.501 341 N N -1.283 117.413 118.700 -0.007 0.000 2.820 341 N HA 0.171 4.910 4.740 -0.002 0.000 0.209 341 N C -3.133 172.383 175.510 0.009 0.000 1.406 341 N CA -0.863 52.186 53.050 -0.002 0.000 0.916 341 N CB 0.448 38.935 38.487 -0.001 0.000 1.532 341 N HN -0.206 nan 8.380 nan 0.000 0.559 342 P HA 0.389 nan 4.420 nan 0.000 0.273 342 P C -0.793 176.556 177.300 0.082 0.000 1.250 342 P CA -0.172 62.904 63.100 -0.040 0.000 0.793 342 P CB 0.340 31.974 31.700 -0.109 0.000 1.011 343 F N -2.431 117.516 119.950 -0.005 0.000 2.645 343 F HA 0.677 5.203 4.527 -0.002 0.000 0.310 343 F C -0.711 175.154 175.800 0.108 0.000 1.102 343 F CA -1.893 56.123 58.000 0.028 0.000 0.952 343 F CB 1.090 40.042 39.000 -0.080 0.000 1.326 343 F HN -0.049 nan 8.300 nan 0.000 0.456 344 K N 2.327 122.919 120.400 0.321 0.000 2.379 344 K HA 0.627 4.945 4.320 -0.002 0.000 0.284 344 K C -0.452 176.256 176.600 0.180 0.000 1.044 344 K CA 0.147 56.454 56.287 0.032 0.000 0.974 344 K CB 0.663 33.181 32.500 0.030 0.000 0.962 344 K HN 0.950 nan 8.250 nan 0.000 0.474 345 A N 5.799 128.586 122.820 -0.055 0.000 2.354 345 A HA 0.511 4.830 4.320 -0.002 0.000 0.281 345 A C -0.717 176.942 177.584 0.125 0.000 1.174 345 A CA -0.347 51.790 52.037 0.167 0.000 0.828 345 A CB -0.201 18.770 19.000 -0.047 0.000 1.099 345 A HN 0.736 nan 8.150 nan 0.000 0.516 346 L N 1.676 123.020 121.223 0.201 0.000 2.397 346 L HA 0.709 5.048 4.340 -0.002 0.000 0.251 346 L C 1.229 178.166 176.870 0.113 0.000 1.064 346 L CA -0.347 54.552 54.840 0.098 0.000 0.859 346 L CB 1.519 43.599 42.059 0.035 0.000 1.468 346 L HN 1.112 nan 8.230 nan 0.000 0.411 347 G N 0.511 109.350 108.800 0.065 0.000 2.627 347 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.312 347 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.312 347 G C 0.893 175.854 174.900 0.102 0.000 1.299 347 G CA 0.662 45.816 45.100 0.089 0.000 0.989 347 G HN 1.097 nan 8.290 nan 0.000 0.547 348 G N -0.251 108.625 108.800 0.128 0.000 2.469 348 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.219 348 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.219 348 G C 1.595 176.632 174.900 0.228 0.000 1.150 348 G CA 1.661 46.850 45.100 0.149 0.000 0.763 348 G HN 0.835 nan 8.290 nan 0.000 0.561 349 N N -0.159 118.718 118.700 0.295 0.000 2.104 349 N HA -0.120 4.619 4.740 -0.002 0.000 0.190 349 N C 2.035 177.839 175.510 0.491 0.000 1.024 349 N CA 0.942 54.234 53.050 0.403 0.000 0.853 349 N CB -0.174 38.621 38.487 0.513 0.000 1.008 349 N HN 0.236 nan 8.380 nan 0.000 0.424 350 L N 0.996 122.426 121.223 0.346 0.000 2.083 350 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 350 L C 1.891 178.864 176.870 0.173 0.000 1.083 350 L CA 1.331 56.309 54.840 0.230 0.000 0.752 350 L CB -0.455 41.670 42.059 0.111 0.000 0.899 350 L HN -0.010 nan 8.230 nan 0.000 0.433 351 V N -0.333 119.671 119.914 0.151 0.000 2.358 351 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 351 V C 2.256 178.439 176.094 0.150 0.000 1.047 351 V CA 1.896 64.267 62.300 0.119 0.000 1.035 351 V CB -0.699 31.184 31.823 0.100 0.000 0.658 351 V HN 0.446 nan 8.190 nan 0.000 0.452 352 D N -0.625 119.896 120.400 0.202 0.000 2.178 352 D HA -0.168 4.471 4.640 -0.002 0.000 0.202 352 D C 2.008 178.449 176.300 0.235 0.000 0.974 352 D CA 1.149 55.264 54.000 0.192 0.000 0.841 352 D CB -0.112 40.791 40.800 0.172 0.000 0.953 352 D HN 0.366 nan 8.370 nan 0.000 0.478 353 M N 0.479 120.288 119.600 0.349 0.000 2.202 353 M HA -0.044 4.435 4.480 -0.002 0.000 0.262 353 M C 1.838 178.179 176.300 0.068 0.000 1.063 353 M CA 1.586 57.026 55.300 0.232 0.000 1.097 353 M CB -0.584 32.029 32.600 0.021 0.000 1.382 353 M HN -0.038 nan 8.290 nan 0.000 0.413 354 G N -0.418 108.418 108.800 0.061 0.000 2.394 354 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.215 354 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.215 354 G C 1.656 176.528 174.900 -0.046 0.000 1.165 354 G CA 0.342 45.444 45.100 0.002 0.000 0.784 354 G HN 0.490 nan 8.290 nan 0.000 0.535 355 R N -0.165 120.334 120.500 -0.002 0.000 2.285 355 R HA 0.082 4.421 4.340 -0.002 0.000 0.213 355 R C 2.143 178.408 176.300 -0.060 0.000 1.068 355 R CA 0.375 56.450 56.100 -0.041 0.000 1.004 355 R CB -0.043 30.322 30.300 0.108 0.000 0.873 355 R HN 0.345 nan 8.270 nan 0.000 0.467 356 V N 0.497 120.399 119.914 -0.021 0.000 2.490 356 V HA -0.092 4.027 4.120 -0.002 0.000 0.238 356 V C 1.859 177.923 176.094 -0.051 0.000 1.056 356 V CA 1.286 63.575 62.300 -0.019 0.000 1.075 356 V CB -0.065 31.790 31.823 0.053 0.000 0.746 356 V HN 0.160 nan 8.190 nan 0.000 0.479 357 K N -0.166 120.205 120.400 -0.048 0.000 2.243 357 K HA 0.026 4.345 4.320 -0.002 0.000 0.201 357 K C 1.963 178.509 176.600 -0.091 0.000 1.051 357 K CA 0.711 56.959 56.287 -0.065 0.000 0.970 357 K CB 0.004 32.468 32.500 -0.061 0.000 0.755 357 K HN 0.259 nan 8.250 nan 0.000 0.465 358 V N 1.964 121.809 119.914 -0.115 0.000 2.358 358 V HA -0.219 3.900 4.120 -0.002 0.000 0.246 358 V C 2.162 178.140 176.094 -0.192 0.000 1.047 358 V CA 1.341 63.560 62.300 -0.135 0.000 1.035 358 V CB -0.317 31.416 31.823 -0.150 0.000 0.658 358 V HN 0.238 nan 8.190 nan 0.000 0.452 359 I N 0.745 121.142 120.570 -0.289 0.000 2.252 359 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 359 I C 2.715 178.723 176.117 -0.182 0.000 1.102 359 I CA 1.818 62.912 61.300 -0.344 0.000 1.385 359 I CB -1.716 35.983 38.000 -0.501 0.000 1.064 359 I HN 0.295 nan 8.210 nan 0.000 0.414 360 A N 1.230 123.969 122.820 -0.135 0.000 1.933 360 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 360 A C 2.518 180.043 177.584 -0.099 0.000 1.175 360 A CA 1.802 53.783 52.037 -0.093 0.000 0.628 360 A CB -1.325 17.635 19.000 -0.066 0.000 0.814 360 A HN 0.423 nan 8.150 nan 0.000 0.444 361 G N -0.054 108.686 108.800 -0.099 0.000 2.440 361 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.218 361 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.218 361 G C 1.562 176.390 174.900 -0.120 0.000 1.154 361 G CA 1.108 46.150 45.100 -0.098 0.000 0.767 361 G HN 0.440 nan 8.290 nan 0.000 0.552 362 L N -0.184 120.991 121.223 -0.080 0.000 2.017 362 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 362 L C 2.919 179.737 176.870 -0.087 0.000 1.073 362 L CA 0.601 55.429 54.840 -0.020 0.000 0.745 362 L CB -0.423 41.645 42.059 0.014 0.000 0.894 362 L HN 0.169 nan 8.230 nan 0.000 0.432 363 L N -0.537 120.637 121.223 -0.082 0.000 2.131 363 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 363 L C 2.402 179.199 176.870 -0.120 0.000 1.092 363 L CA 1.297 56.095 54.840 -0.069 0.000 0.759 363 L CB -0.318 41.709 42.059 -0.053 0.000 0.903 363 L HN 0.221 nan 8.230 nan 0.000 0.435 364 R N -0.162 120.242 120.500 -0.161 0.000 2.317 364 R HA 0.066 4.405 4.340 -0.002 0.000 0.208 364 R C 0.128 176.248 176.300 -0.301 0.000 0.914 364 R CA -0.114 55.877 56.100 -0.181 0.000 1.060 364 R CB 0.176 30.394 30.300 -0.138 0.000 1.015 364 R HN 0.120 nan 8.270 nan 0.000 0.498 365 K N 1.419 121.510 120.400 -0.515 0.000 3.077 365 K HA -0.181 4.138 4.320 -0.002 0.000 0.264 365 K C -0.674 175.550 176.600 -0.628 0.000 1.008 365 K CA 0.809 56.426 56.287 -1.115 0.000 0.740 365 K CB -1.036 30.885 32.500 -0.964 0.000 1.273 365 K HN 0.183 nan 8.250 nan 0.000 0.477 366 D N 0.997 121.194 120.400 -0.339 0.000 2.443 366 D HA 0.086 4.725 4.640 -0.002 0.000 0.221 366 D C 0.628 176.892 176.300 -0.059 0.000 1.097 366 D CA -0.335 53.572 54.000 -0.155 0.000 0.865 366 D CB 0.796 41.526 40.800 -0.117 0.000 1.034 366 D HN 0.025 nan 8.370 nan 0.000 0.511 367 D N 2.060 122.465 120.400 0.008 0.000 2.117 367 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 367 D C 1.553 177.868 176.300 0.026 0.000 0.987 367 D CA 0.766 54.806 54.000 0.067 0.000 0.829 367 D CB 0.260 41.114 40.800 0.090 0.000 0.961 367 D HN 0.523 nan 8.370 nan 0.000 0.460 368 Q N 1.001 120.803 119.800 0.002 0.000 2.124 368 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 368 Q C 1.949 177.939 176.000 -0.016 0.000 0.977 368 Q CA 1.271 57.070 55.803 -0.007 0.000 0.850 368 Q CB -0.008 28.720 28.738 -0.016 0.000 0.901 368 Q HN 0.443 nan 8.270 nan 0.000 0.429 369 E N -0.183 120.000 120.200 -0.028 0.000 2.072 369 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 369 E C 2.174 178.756 176.600 -0.030 0.000 0.985 369 E CA 1.009 57.387 56.400 -0.038 0.000 0.801 369 E CB -0.130 29.538 29.700 -0.053 0.000 0.750 369 E HN 0.413 nan 8.360 nan 0.000 0.452 370 I N 1.257 121.818 120.570 -0.015 0.000 2.142 370 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 370 I C 2.778 178.897 176.117 0.003 0.000 1.078 370 I CA 1.423 62.721 61.300 -0.003 0.000 1.343 370 I CB -0.484 37.536 38.000 0.034 0.000 1.046 370 I HN 0.228 nan 8.210 nan 0.000 0.405 371 S N 0.768 116.475 115.700 0.011 0.000 2.356 371 S HA -0.204 4.265 4.470 -0.002 0.000 0.223 371 S C 2.180 176.783 174.600 0.004 0.000 1.032 371 S CA 1.410 59.617 58.200 0.012 0.000 1.005 371 S CB -1.000 62.209 63.200 0.014 0.000 0.867 371 S HN 0.561 nan 8.310 nan 0.000 0.449 372 S N 1.540 117.237 115.700 -0.006 0.000 2.382 372 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 372 S C 1.909 176.497 174.600 -0.021 0.000 1.027 372 S CA 1.538 59.730 58.200 -0.014 0.000 0.991 372 S CB -1.565 61.622 63.200 -0.022 0.000 0.823 372 S HN 0.583 nan 8.310 nan 0.000 0.469 373 T N 2.633 117.171 114.554 -0.026 0.000 2.777 373 T HA 0.177 4.526 4.350 -0.002 0.000 0.266 373 T C 1.732 176.425 174.700 -0.012 0.000 1.040 373 T CA 1.342 63.422 62.100 -0.034 0.000 1.141 373 T CB -0.435 68.407 68.868 -0.043 0.000 0.868 373 T HN 0.392 nan 8.240 nan 0.000 0.444 374 I N 0.725 121.298 120.570 0.006 0.000 2.226 374 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 374 I C 2.829 178.975 176.117 0.049 0.000 1.100 374 I CA 1.145 62.466 61.300 0.035 0.000 1.374 374 I CB -0.353 37.671 38.000 0.040 0.000 1.057 374 I HN 0.135 nan 8.210 nan 0.000 0.413 375 R N 0.485 121.003 120.500 0.031 0.000 2.083 375 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 375 R C 2.520 178.838 176.300 0.031 0.000 1.137 375 R CA 1.995 58.116 56.100 0.035 0.000 0.951 375 R CB -0.262 30.049 30.300 0.018 0.000 0.851 375 R HN 0.206 nan 8.270 nan 0.000 0.434 376 S N 0.209 115.910 115.700 0.002 0.000 2.368 376 S HA -0.083 4.386 4.470 -0.002 0.000 0.225 376 S C 1.975 176.574 174.600 -0.002 0.000 1.030 376 S CA 1.087 59.275 58.200 -0.020 0.000 0.999 376 S CB -0.158 63.004 63.200 -0.063 0.000 0.844 376 S HN 0.312 nan 8.310 nan 0.000 0.459 377 I N 2.052 122.630 120.570 0.014 0.000 2.264 377 I HA -0.139 4.030 4.170 -0.002 0.000 0.248 377 I C 2.251 178.387 176.117 0.031 0.000 1.111 377 I CA 1.386 62.696 61.300 0.017 0.000 1.382 377 I CB -1.545 36.479 38.000 0.040 0.000 1.060 377 I HN 0.492 nan 8.210 nan 0.000 0.418 378 E N 0.491 120.770 120.200 0.132 0.000 2.273 378 E HA -0.265 4.084 4.350 -0.002 0.000 0.198 378 E C 2.000 178.736 176.600 0.226 0.000 1.002 378 E CA 0.823 57.395 56.400 0.287 0.000 0.828 378 E CB -0.196 29.649 29.700 0.241 0.000 0.747 378 E HN 0.637 nan 8.360 nan 0.000 0.491 379 Q N 0.297 120.155 119.800 0.097 0.000 2.170 379 Q HA -0.119 4.220 4.340 -0.002 0.000 0.203 379 Q C 2.344 178.389 176.000 0.075 0.000 0.976 379 Q CA 0.922 56.772 55.803 0.079 0.000 0.858 379 Q CB -0.148 28.608 28.738 0.030 0.000 0.907 379 Q HN 0.168 nan 8.270 nan 0.000 0.433 380 V N 0.217 120.116 119.914 -0.024 0.000 2.720 380 V HA -0.208 3.910 4.120 -0.002 0.000 0.256 380 V C 1.166 177.336 176.094 0.128 0.000 1.082 380 V CA 1.437 63.714 62.300 -0.038 0.000 1.101 380 V CB -0.362 31.352 31.823 -0.180 0.000 0.693 380 V HN 0.279 nan 8.190 nan 0.000 0.479 381 F N 0.453 120.610 119.950 0.345 0.000 2.780 381 F HA 0.239 4.766 4.527 -0.000 0.000 0.299 381 F C 1.341 177.289 175.800 0.248 0.000 1.146 381 F CA 0.124 58.318 58.000 0.324 0.000 1.428 381 F CB -0.254 38.818 39.000 0.120 0.000 1.115 381 F HN 0.049 nan 8.300 nan 0.000 0.583 382 K N 1.664 122.264 120.400 0.334 0.000 2.258 382 K HA 0.333 4.652 4.320 -0.002 0.000 0.284 382 K C -0.173 176.549 176.600 0.204 0.000 1.051 382 K CA -0.290 56.125 56.287 0.214 0.000 0.923 382 K CB 1.045 33.624 32.500 0.131 0.000 1.046 382 K HN 0.062 nan 8.250 nan 0.000 0.474 383 L N 3.320 124.640 121.223 0.160 0.000 2.417 383 L HA 0.228 4.567 4.340 -0.002 0.000 0.268 383 L C 0.327 177.184 176.870 -0.022 0.000 1.158 383 L CA -0.604 54.308 54.840 0.120 0.000 0.819 383 L CB 0.803 42.907 42.059 0.075 0.000 1.112 383 L HN 0.401 nan 8.230 nan 0.000 0.458 384 V N -1.307 118.494 119.914 -0.188 0.000 2.919 384 V HA 0.508 4.627 4.120 -0.002 0.000 0.316 384 V C -0.410 175.374 176.094 -0.517 0.000 1.077 384 V CA -0.643 61.458 62.300 -0.331 0.000 0.977 384 V CB 1.893 33.476 31.823 -0.401 0.000 1.039 384 V HN 0.841 nan 8.190 nan 0.000 0.441 385 D N -0.292 119.936 120.400 -0.286 0.000 2.469 385 D HA 0.288 4.927 4.640 -0.002 0.000 0.215 385 D C 0.231 176.571 176.300 0.066 0.000 1.154 385 D CA 0.075 54.026 54.000 -0.083 0.000 0.832 385 D CB 0.423 41.240 40.800 0.027 0.000 1.008 385 D HN 0.757 nan 8.370 nan 0.000 0.506 386 Q N -0.334 119.422 119.800 -0.073 0.000 2.545 386 Q HA 0.442 4.781 4.340 -0.002 0.000 0.273 386 Q C -0.190 175.823 176.000 0.023 0.000 0.975 386 Q CA -0.191 55.668 55.803 0.094 0.000 0.876 386 Q CB 1.516 30.291 28.738 0.061 0.000 1.472 386 Q HN 0.236 nan 8.270 nan 0.000 0.389 387 G N 1.870 110.735 108.800 0.108 0.000 2.642 387 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.231 387 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.231 387 G C -0.998 173.907 174.900 0.009 0.000 1.338 387 G CA -0.078 45.042 45.100 0.033 0.000 0.883 387 G HN 0.653 nan 8.290 nan 0.000 0.570 388 E N 0.573 120.722 120.200 -0.086 0.000 2.354 388 E HA 0.505 4.854 4.350 -0.002 0.000 0.269 388 E C 0.712 177.144 176.600 -0.280 0.000 1.036 388 E CA 0.425 56.702 56.400 -0.205 0.000 0.876 388 E CB 1.132 30.711 29.700 -0.202 0.000 1.009 388 E HN 1.929 nan 8.360 nan 0.000 0.416 389 G N 1.357 109.840 108.800 -0.528 0.000 2.334 389 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.315 389 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.315 389 G C -1.463 173.197 174.900 -0.400 0.000 1.284 389 G CA -1.165 43.662 45.100 -0.454 0.000 0.985 389 G HN 0.283 nan 8.290 nan 0.000 0.504 390 F N 0.394 120.336 119.950 -0.013 0.000 2.396 390 F HA 0.723 5.249 4.527 -0.002 0.000 0.343 390 F C 0.381 176.234 175.800 0.087 0.000 1.104 390 F CA -0.096 57.991 58.000 0.146 0.000 1.161 390 F CB 1.104 40.177 39.000 0.122 0.000 1.146 390 F HN 0.404 nan 8.300 nan 0.000 0.522 391 Y N 0.562 121.054 120.300 0.321 0.000 2.534 391 Y HA 0.220 4.769 4.550 -0.001 0.000 0.329 391 Y C 1.274 177.347 175.900 0.288 0.000 1.154 391 Y CA -0.819 57.418 58.100 0.228 0.000 1.192 391 Y CB 1.026 39.578 38.460 0.152 0.000 1.275 391 Y HN 0.519 nan 8.280 nan 0.000 0.491 392 Q N 1.394 121.402 119.800 0.346 0.000 2.135 392 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 392 Q C 1.136 177.382 176.000 0.409 0.000 0.981 392 Q CA 2.359 58.333 55.803 0.285 0.000 0.856 392 Q CB -0.373 28.463 28.738 0.164 0.000 0.902 392 Q HN 0.786 nan 8.270 nan 0.000 0.425 393 D N -1.848 118.762 120.400 0.350 0.000 2.352 393 D HA 0.081 4.720 4.640 -0.002 0.000 0.232 393 D C 1.063 177.591 176.300 0.380 0.000 1.055 393 D CA 0.862 55.031 54.000 0.281 0.000 0.891 393 D CB -0.286 40.622 40.800 0.179 0.000 0.897 393 D HN 0.447 nan 8.370 nan 0.000 0.529 394 G N -0.619 108.450 108.800 0.448 0.000 2.213 394 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.236 394 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.236 394 G C 0.425 175.477 174.900 0.254 0.000 0.991 394 G CA 0.167 45.524 45.100 0.429 0.000 0.629 394 G HN 0.436 nan 8.290 nan 0.000 0.517 395 S N -0.310 115.545 115.700 0.259 0.000 2.579 395 S HA 0.520 4.988 4.470 -0.002 0.000 0.275 395 S C -0.462 174.220 174.600 0.138 0.000 1.345 395 S CA 0.287 58.482 58.200 -0.008 0.000 1.031 395 S CB 1.249 64.362 63.200 -0.145 0.000 0.892 395 S HN 0.823 nan 8.310 nan 0.000 0.529 396 Y N 2.098 122.300 120.300 -0.164 0.000 2.354 396 Y HA 0.527 5.076 4.550 -0.002 0.000 0.330 396 Y C -1.307 174.494 175.900 -0.165 0.000 1.011 396 Y CA -0.843 57.121 58.100 -0.227 0.000 1.099 396 Y CB 0.578 38.704 38.460 -0.557 0.000 1.179 396 Y HN 0.424 nan 8.280 nan 0.000 0.442 397 I N 5.700 125.878 120.570 -0.653 0.000 2.493 397 I HA 0.418 4.586 4.170 -0.002 0.000 0.298 397 I C -0.594 175.147 176.117 -0.627 0.000 0.998 397 I CA -0.385 60.663 61.300 -0.419 0.000 1.137 397 I CB 1.786 39.697 38.000 -0.148 0.000 1.310 397 I HN 0.710 nan 8.210 nan 0.000 0.445 398 D N 2.637 122.869 120.400 -0.279 0.000 2.626 398 D HA 0.308 4.947 4.640 -0.002 0.000 0.278 398 D C -0.418 175.828 176.300 -0.089 0.000 1.211 398 D CA -0.259 53.566 54.000 -0.291 0.000 0.903 398 D CB 1.468 42.019 40.800 -0.415 0.000 1.408 398 D HN 0.645 nan 8.370 nan 0.000 0.454 399 H N 0.618 119.529 119.070 -0.265 0.000 2.604 399 H HA -0.226 4.329 4.556 -0.002 0.000 0.321 399 H C 0.461 175.712 175.328 -0.127 0.000 1.132 399 H CA 0.557 56.485 56.048 -0.201 0.000 1.129 399 H CB -1.074 28.625 29.762 -0.103 0.000 1.526 399 H HN 0.540 nan 8.280 nan 0.000 0.415 400 T N -1.473 113.064 114.554 -0.028 0.000 12.655 400 T HA -0.337 4.012 4.350 -0.002 0.000 0.417 400 T C 0.891 175.581 174.700 -0.016 0.000 1.457 400 T CA 1.998 64.078 62.100 -0.033 0.000 2.398 400 T CB -0.969 67.878 68.868 -0.035 0.000 2.819 400 T HN 0.746 nan 8.240 nan 0.000 0.750 401 N N 0.377 119.075 118.700 -0.002 0.000 2.453 401 N HA 0.405 5.144 4.740 -0.002 0.000 0.267 401 N C -1.077 174.428 175.510 -0.010 0.000 1.482 401 N CA -0.218 52.831 53.050 -0.003 0.000 0.841 401 N CB 0.021 38.520 38.487 0.019 0.000 1.408 401 N HN 0.493 nan 8.380 nan 0.000 0.490 402 V N 0.647 120.554 119.914 -0.012 0.000 2.435 402 V HA 0.796 4.915 4.120 -0.002 0.000 0.290 402 V C 0.586 176.623 176.094 -0.095 0.000 1.030 402 V CA -1.235 61.031 62.300 -0.058 0.000 0.881 402 V CB 1.254 33.051 31.823 -0.044 0.000 0.983 402 V HN 0.439 nan 8.190 nan 0.000 0.445 403 A N 3.928 126.660 122.820 -0.148 0.000 2.522 403 A HA 0.370 4.689 4.320 -0.002 0.000 0.256 403 A C -0.304 177.185 177.584 -0.158 0.000 1.086 403 A CA 0.529 52.482 52.037 -0.139 0.000 0.763 403 A CB -0.430 18.488 19.000 -0.137 0.000 1.024 403 A HN 0.838 nan 8.150 nan 0.000 0.502 404 Y N 1.724 122.021 120.300 -0.006 0.000 2.809 404 Y HA 0.113 4.662 4.550 -0.002 0.000 0.251 404 Y C 1.864 177.814 175.900 0.083 0.000 1.136 404 Y CA 0.085 58.231 58.100 0.075 0.000 1.185 404 Y CB -0.130 38.418 38.460 0.145 0.000 1.260 404 Y HN 0.737 nan 8.280 nan 0.000 0.576 405 T N -1.427 113.200 114.554 0.121 0.000 2.699 405 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 405 T C 2.055 176.699 174.700 -0.093 0.000 1.036 405 T CA 1.865 63.852 62.100 -0.188 0.000 1.147 405 T CB -0.336 68.334 68.868 -0.329 0.000 0.862 405 T HN 0.569 nan 8.240 nan 0.000 0.446 406 G N -0.477 108.320 108.800 -0.006 0.000 3.026 406 G HA2 0.426 4.385 3.960 -0.002 0.000 0.208 406 G HA3 0.426 4.385 3.960 -0.002 0.000 0.208 406 G C 0.897 175.798 174.900 0.002 0.000 1.169 406 G CA 0.632 45.742 45.100 0.016 0.000 0.788 406 G HN 0.613 nan 8.290 nan 0.000 0.533 407 A N -0.653 122.163 122.820 -0.007 0.000 1.728 407 A HA 0.399 4.718 4.320 -0.002 0.000 0.202 407 A C 1.572 178.907 177.584 -0.415 0.000 1.758 407 A CA 0.098 52.013 52.037 -0.203 0.000 1.146 407 A CB -0.322 18.573 19.000 -0.175 0.000 1.056 407 A HN 0.080 nan 8.150 nan 0.000 0.539 408 Y N 1.285 121.380 120.300 -0.342 0.000 2.314 408 Y HA 0.059 4.608 4.550 -0.002 0.000 0.293 408 Y C 2.661 178.321 175.900 -0.399 0.000 1.129 408 Y CA 1.303 59.187 58.100 -0.359 0.000 1.201 408 Y CB -0.410 37.814 38.460 -0.393 0.000 0.999 408 Y HN 0.388 nan 8.280 nan 0.000 0.541 409 G N -0.240 108.279 108.800 -0.469 0.000 2.422 409 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 409 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 409 G C 1.485 176.374 174.900 -0.019 0.000 1.140 409 G CA 1.042 45.786 45.100 -0.592 0.000 0.775 409 G HN 0.303 nan 8.290 nan 0.000 0.545 410 N N 0.488 119.171 118.700 -0.028 0.000 2.058 410 N HA -0.112 4.627 4.740 -0.002 0.000 0.191 410 N C 2.300 177.751 175.510 -0.098 0.000 1.037 410 N CA 1.217 54.225 53.050 -0.070 0.000 0.848 410 N CB -0.729 37.698 38.487 -0.100 0.000 1.021 410 N HN 0.153 nan 8.380 nan 0.000 0.422 411 V N 1.440 121.285 119.914 -0.116 0.000 2.332 411 V HA -0.204 3.914 4.120 -0.002 0.000 0.248 411 V C 2.320 178.405 176.094 -0.014 0.000 1.055 411 V CA 1.280 63.541 62.300 -0.064 0.000 1.038 411 V CB -0.614 31.169 31.823 -0.066 0.000 0.651 411 V HN 0.313 nan 8.190 nan 0.000 0.450 412 L N -0.630 120.572 121.223 -0.035 0.000 1.970 412 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 412 L C 2.329 179.222 176.870 0.038 0.000 1.071 412 L CA 2.128 56.959 54.840 -0.015 0.000 0.751 412 L CB -0.210 41.771 42.059 -0.130 0.000 0.889 412 L HN 0.278 nan 8.230 nan 0.000 0.432 413 I N -0.556 120.035 120.570 0.034 0.000 2.353 413 I HA -0.289 3.879 4.170 -0.002 0.000 0.248 413 I C 2.030 178.150 176.117 0.006 0.000 1.119 413 I CA 1.684 63.014 61.300 0.050 0.000 1.417 413 I CB -0.076 37.841 38.000 -0.139 0.000 1.078 413 I HN 0.438 nan 8.210 nan 0.000 0.421 414 D N 0.450 120.828 120.400 -0.037 0.000 2.084 414 D HA -0.154 4.485 4.640 -0.002 0.000 0.194 414 D C 2.104 178.426 176.300 0.037 0.000 0.990 414 D CA 1.799 55.785 54.000 -0.023 0.000 0.826 414 D CB -0.425 40.348 40.800 -0.045 0.000 0.971 414 D HN 0.362 nan 8.370 nan 0.000 0.453 415 G N 0.147 108.984 108.800 0.063 0.000 2.402 415 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 415 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 415 G C 1.568 176.559 174.900 0.152 0.000 1.162 415 G CA 0.828 46.000 45.100 0.120 0.000 0.777 415 G HN 0.350 nan 8.290 nan 0.000 0.539 416 L N 1.979 123.284 121.223 0.136 0.000 2.093 416 L HA -0.028 4.311 4.340 -0.002 0.000 0.208 416 L C 3.076 180.048 176.870 0.171 0.000 1.085 416 L CA 2.412 57.350 54.840 0.164 0.000 0.755 416 L CB -0.588 41.588 42.059 0.195 0.000 0.904 416 L HN 0.333 nan 8.230 nan 0.000 0.435 417 S N -1.815 113.967 115.700 0.137 0.000 2.423 417 S HA -0.210 4.259 4.470 -0.002 0.000 0.231 417 S C 1.829 176.500 174.600 0.117 0.000 1.014 417 S CA 1.055 59.320 58.200 0.108 0.000 0.965 417 S CB -0.506 62.730 63.200 0.060 0.000 0.785 417 S HN 0.660 nan 8.310 nan 0.000 0.495 418 Q N 0.601 120.490 119.800 0.148 0.000 2.096 418 Q HA 0.188 4.527 4.340 -0.002 0.000 0.197 418 Q C 2.264 178.493 176.000 0.383 0.000 0.964 418 Q CA 1.155 57.074 55.803 0.193 0.000 0.838 418 Q CB -0.290 28.553 28.738 0.175 0.000 0.906 418 Q HN 0.525 nan 8.270 nan 0.000 0.444 419 L N 0.453 121.892 121.223 0.361 0.000 2.056 419 L HA -0.178 4.161 4.340 -0.002 0.000 0.207 419 L C 2.299 179.287 176.870 0.197 0.000 1.078 419 L CA 0.739 55.746 54.840 0.279 0.000 0.749 419 L CB -0.382 41.771 42.059 0.156 0.000 0.901 419 L HN 0.251 nan 8.230 nan 0.000 0.433 420 L N -0.188 121.143 121.223 0.180 0.000 2.021 420 L HA -0.232 4.107 4.340 -0.002 0.000 0.215 420 L C -0.181 176.765 176.870 0.126 0.000 1.074 420 L CA 1.784 56.714 54.840 0.150 0.000 0.760 420 L CB -1.830 40.316 42.059 0.144 0.000 0.889 420 L HN 0.229 nan 8.230 nan 0.000 0.433 421 P HA -0.132 nan 4.420 nan 0.000 0.218 421 P C 1.804 179.179 177.300 0.125 0.000 1.148 421 P CA 1.107 64.278 63.100 0.119 0.000 0.822 421 P CB 0.124 31.899 31.700 0.125 0.000 0.784 422 V N -0.783 119.225 119.914 0.156 0.000 2.379 422 V HA -0.155 3.964 4.120 -0.002 0.000 0.243 422 V C 2.314 178.453 176.094 0.075 0.000 1.035 422 V CA 1.289 63.667 62.300 0.129 0.000 1.035 422 V CB -0.974 30.935 31.823 0.144 0.000 0.673 422 V HN 0.024 nan 8.190 nan 0.000 0.457 423 I N 0.118 120.730 120.570 0.071 0.000 2.151 423 I HA -0.279 3.890 4.170 -0.002 0.000 0.243 423 I C 2.572 178.720 176.117 0.053 0.000 1.080 423 I CA 1.368 62.701 61.300 0.056 0.000 1.339 423 I CB -0.390 37.655 38.000 0.075 0.000 1.039 423 I HN 0.333 nan 8.210 nan 0.000 0.409 424 Q N 0.596 120.432 119.800 0.060 0.000 2.508 424 Q HA -0.133 4.205 4.340 -0.002 0.000 0.214 424 Q C 1.509 177.529 176.000 0.034 0.000 0.979 424 Q CA 1.134 56.963 55.803 0.044 0.000 0.911 424 Q CB -0.209 28.555 28.738 0.045 0.000 0.969 424 Q HN 0.517 nan 8.270 nan 0.000 0.504 425 K N 0.445 120.867 120.400 0.037 0.000 2.373 425 K HA 0.067 4.386 4.320 -0.002 0.000 0.202 425 K C 0.646 177.251 176.600 0.009 0.000 1.025 425 K CA 0.056 56.358 56.287 0.025 0.000 1.115 425 K CB 0.723 33.244 32.500 0.036 0.000 0.858 425 K HN 0.221 nan 8.250 nan 0.000 0.525 426 T N -2.102 112.459 114.554 0.012 0.000 2.867 426 T HA 0.220 4.569 4.350 -0.002 0.000 0.286 426 T C 0.854 175.552 174.700 -0.004 0.000 1.022 426 T CA -0.607 61.493 62.100 0.001 0.000 0.933 426 T CB 0.960 69.839 68.868 0.018 0.000 1.280 426 T HN -0.125 nan 8.240 nan 0.000 0.566 427 K N 0.238 120.635 120.400 -0.005 0.000 2.458 427 K HA 0.177 4.496 4.320 -0.002 0.000 0.194 427 K C -0.015 176.589 176.600 0.007 0.000 1.024 427 K CA 0.176 56.460 56.287 -0.004 0.000 1.108 427 K CB -0.227 32.269 32.500 -0.007 0.000 0.846 427 K HN 0.526 nan 8.250 nan 0.000 0.518 428 N N 1.429 120.137 118.700 0.014 0.000 2.642 428 N HA 0.102 4.841 4.740 -0.002 0.000 0.308 428 N C -2.784 172.741 175.510 0.025 0.000 1.914 428 N CA -1.112 51.949 53.050 0.019 0.000 0.893 428 N CB 0.964 39.466 38.487 0.023 0.000 1.322 428 N HN 0.035 nan 8.380 nan 0.000 0.490 429 P HA 0.048 nan 4.420 nan 0.000 0.269 429 P C -0.178 177.134 177.300 0.021 0.000 1.215 429 P CA 0.121 63.234 63.100 0.022 0.000 0.780 429 P CB 1.453 33.161 31.700 0.012 0.000 0.898 430 I N 1.888 122.472 120.570 0.023 0.000 2.428 430 I HA 0.114 4.283 4.170 -0.002 0.000 0.289 430 I C 0.863 176.949 176.117 -0.052 0.000 1.019 430 I CA -0.485 60.819 61.300 0.005 0.000 1.351 430 I CB 0.275 38.295 38.000 0.035 0.000 1.412 430 I HN 0.199 nan 8.210 nan 0.000 0.513 431 D N 6.710 127.074 120.400 -0.061 0.000 2.525 431 D HA -0.038 4.601 4.640 -0.002 0.000 0.235 431 D C 1.013 177.235 176.300 -0.131 0.000 1.137 431 D CA 0.135 54.089 54.000 -0.076 0.000 0.868 431 D CB 0.895 41.658 40.800 -0.062 0.000 1.180 431 D HN 0.359 nan 8.370 nan 0.000 0.465 432 K N 2.040 122.382 120.400 -0.096 0.000 2.209 432 K HA -0.145 4.174 4.320 -0.002 0.000 0.204 432 K C 1.174 177.700 176.600 -0.123 0.000 1.048 432 K CA 1.125 57.351 56.287 -0.102 0.000 0.940 432 K CB -0.232 32.236 32.500 -0.054 0.000 0.729 432 K HN 0.557 nan 8.250 nan 0.000 0.451 433 D N 0.187 120.523 120.400 -0.108 0.000 2.277 433 D HA -0.073 4.565 4.640 -0.002 0.000 0.208 433 D C 1.463 177.674 176.300 -0.149 0.000 0.962 433 D CA 0.687 54.628 54.000 -0.099 0.000 0.865 433 D CB -0.053 40.709 40.800 -0.062 0.000 0.939 433 D HN 0.104 nan 8.370 nan 0.000 0.510 434 K N -0.003 120.270 120.400 -0.212 0.000 2.103 434 K HA 0.071 4.390 4.320 -0.002 0.000 0.204 434 K C 1.866 178.099 176.600 -0.612 0.000 1.052 434 K CA 0.906 57.027 56.287 -0.277 0.000 0.945 434 K CB -0.133 32.225 32.500 -0.237 0.000 0.722 434 K HN 0.215 nan 8.250 nan 0.000 0.443 435 M N 0.629 119.746 119.600 -0.805 0.000 2.619 435 M HA -0.070 4.409 4.480 -0.002 0.000 0.251 435 M C 1.847 177.827 176.300 -0.533 0.000 1.106 435 M CA 0.731 55.401 55.300 -1.050 0.000 1.086 435 M CB 0.105 32.267 32.600 -0.731 0.000 1.465 435 M HN -0.008 nan 8.290 nan 0.000 0.506 436 Q N 0.757 120.389 119.800 -0.280 0.000 2.234 436 Q HA -0.136 4.203 4.340 -0.002 0.000 0.206 436 Q C 1.942 177.854 176.000 -0.147 0.000 0.980 436 Q CA 2.207 57.976 55.803 -0.056 0.000 0.869 436 Q CB -0.445 28.287 28.738 -0.011 0.000 0.912 436 Q HN 0.614 nan 8.270 nan 0.000 0.436 437 T N -2.483 111.906 114.554 -0.274 0.000 3.007 437 T HA -0.111 4.238 4.350 -0.002 0.000 0.270 437 T C 1.689 175.804 174.700 -0.976 0.000 1.107 437 T CA 1.097 62.975 62.100 -0.370 0.000 1.118 437 T CB -0.215 68.552 68.868 -0.169 0.000 0.889 437 T HN 0.240 nan 8.240 nan 0.000 0.506 438 M N 0.086 118.974 119.600 -1.187 0.000 2.149 438 M HA -0.053 4.426 4.480 -0.002 0.000 0.261 438 M C 1.876 177.667 176.300 -0.848 0.000 1.064 438 M CA 1.770 56.144 55.300 -1.544 0.000 1.102 438 M CB -0.602 31.367 32.600 -1.052 0.000 1.369 438 M HN 0.286 nan 8.290 nan 0.000 0.408 439 Y N -1.413 118.697 120.300 -0.316 0.000 2.352 439 Y HA -0.195 4.353 4.550 -0.003 0.000 0.292 439 Y C 2.555 178.403 175.900 -0.086 0.000 1.136 439 Y CA 1.180 59.198 58.100 -0.137 0.000 1.227 439 Y CB -1.059 37.341 38.460 -0.100 0.000 0.991 439 Y HN 0.366 nan 8.280 nan 0.000 0.545 440 H N -0.672 118.329 119.070 -0.115 0.000 2.363 440 H HA -0.165 4.390 4.556 -0.002 0.000 0.301 440 H C 1.432 176.776 175.328 0.027 0.000 1.074 440 H CA 1.804 57.830 56.048 -0.037 0.000 1.354 440 H CB -0.175 29.558 29.762 -0.048 0.000 1.397 440 H HN 0.310 nan 8.280 nan 0.000 0.516 441 W N 1.138 122.367 121.300 -0.118 0.000 2.358 441 W HA -0.110 4.550 4.660 -0.001 0.000 0.303 441 W C 2.607 179.104 176.519 -0.037 0.000 1.208 441 W CA 0.171 57.313 57.345 -0.339 0.000 1.274 441 W CB -1.199 27.853 29.460 -0.679 0.000 1.138 441 W HN 0.195 nan 8.180 nan 0.000 0.515 442 I N 0.478 121.234 120.570 0.311 0.000 2.127 442 I HA -0.300 3.869 4.170 -0.002 0.000 0.241 442 I C 2.092 178.299 176.117 0.150 0.000 1.075 442 I CA 1.761 63.238 61.300 0.294 0.000 1.334 442 I CB -0.591 37.511 38.000 0.169 0.000 1.040 442 I HN -0.146 nan 8.210 nan 0.000 0.405 443 D N 0.330 120.757 120.400 0.045 0.000 2.162 443 D HA -0.146 4.493 4.640 -0.002 0.000 0.203 443 D C 2.075 178.325 176.300 -0.084 0.000 0.967 443 D CA 1.204 55.185 54.000 -0.031 0.000 0.840 443 D CB 0.025 40.796 40.800 -0.049 0.000 0.972 443 D HN 0.261 nan 8.370 nan 0.000 0.482 444 K N -0.145 120.168 120.400 -0.146 0.000 2.335 444 K HA 0.135 4.454 4.320 -0.002 0.000 0.195 444 K C 1.856 178.509 176.600 0.089 0.000 1.058 444 K CA 0.328 56.552 56.287 -0.105 0.000 0.988 444 K CB 0.541 32.838 32.500 -0.338 0.000 0.880 444 K HN -0.169 nan 8.250 nan 0.000 0.513 445 S N -0.429 115.278 115.700 0.011 0.000 2.452 445 S HA 0.138 4.607 4.470 -0.002 0.000 0.225 445 S C 1.299 175.756 174.600 -0.240 0.000 1.057 445 S CA 0.291 58.419 58.200 -0.120 0.000 0.949 445 S CB -0.133 62.942 63.200 -0.208 0.000 0.836 445 S HN 0.129 nan 8.310 nan 0.000 0.518 446 F N 2.172 122.146 119.950 0.040 0.000 2.147 446 F HA 0.291 4.817 4.527 -0.002 0.000 0.291 446 F C 2.651 178.425 175.800 -0.043 0.000 1.093 446 F CA 0.536 58.532 58.000 -0.006 0.000 1.263 446 F CB -1.122 37.883 39.000 0.008 0.000 1.036 446 F HN 0.147 nan 8.300 nan 0.000 0.481 447 A N 0.780 123.677 122.820 0.129 0.000 1.903 447 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 447 A C -0.208 177.289 177.584 -0.145 0.000 1.191 447 A CA 2.137 54.156 52.037 -0.030 0.000 0.638 447 A CB -2.140 16.806 19.000 -0.091 0.000 0.823 447 A HN 0.252 nan 8.150 nan 0.000 0.451 448 P HA -0.081 nan 4.420 nan 0.000 0.220 448 P C 1.049 178.410 177.300 0.100 0.000 1.148 448 P CA 0.766 63.732 63.100 -0.223 0.000 0.803 448 P CB -0.099 31.599 31.700 -0.005 0.000 0.782 449 L N -1.945 119.320 121.223 0.070 0.000 2.599 449 L HA 0.055 4.394 4.340 -0.002 0.000 0.230 449 L C 0.663 177.481 176.870 -0.086 0.000 1.141 449 L CA 0.108 54.952 54.840 0.006 0.000 0.877 449 L CB -0.377 41.660 42.059 -0.036 0.000 1.009 449 L HN -0.028 nan 8.230 nan 0.000 0.447 450 L N 0.655 121.836 121.223 -0.070 0.000 2.276 450 L HA 0.394 4.733 4.340 -0.002 0.000 0.286 450 L C -0.796 175.971 176.870 -0.172 0.000 1.024 450 L CA -0.354 54.409 54.840 -0.129 0.000 0.826 450 L CB 1.768 43.778 42.059 -0.083 0.000 1.211 450 L HN -0.245 nan 8.230 nan 0.000 0.422 451 V N 3.546 123.298 119.914 -0.269 0.000 2.443 451 V HA 0.312 4.431 4.120 -0.002 0.000 0.293 451 V C 0.046 176.043 176.094 -0.162 0.000 1.021 451 V CA -0.781 61.354 62.300 -0.275 0.000 0.848 451 V CB 1.425 33.050 31.823 -0.330 0.000 0.998 451 V HN 0.856 nan 8.190 nan 0.000 0.424 452 N N 4.023 122.674 118.700 -0.082 0.000 2.727 452 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 452 N C 1.187 176.764 175.510 0.112 0.000 1.048 452 N CA 1.518 54.605 53.050 0.062 0.000 0.714 452 N CB -0.913 37.676 38.487 0.169 0.000 0.959 452 N HN 1.569 nan 8.380 nan 0.000 0.544 453 G N -0.555 108.250 108.800 0.009 0.000 2.159 453 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.256 453 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.256 453 G C -0.211 174.572 174.900 -0.195 0.000 0.977 453 G CA 0.721 45.844 45.100 0.038 0.000 0.652 453 G HN 0.692 nan 8.290 nan 0.000 0.531 454 E N -0.290 119.655 120.200 -0.427 0.000 2.183 454 E HA 0.618 4.967 4.350 -0.002 0.000 0.271 454 E C -0.490 175.894 176.600 -0.360 0.000 0.919 454 E CA -1.133 54.894 56.400 -0.622 0.000 0.781 454 E CB 1.012 30.279 29.700 -0.721 0.000 1.140 454 E HN 0.205 nan 8.360 nan 0.000 0.402 455 L N 5.550 126.621 121.223 -0.253 0.000 2.260 455 L HA 0.308 4.646 4.340 -0.002 0.000 0.289 455 L C -0.270 176.481 176.870 -0.198 0.000 1.057 455 L CA -0.000 54.730 54.840 -0.182 0.000 0.811 455 L CB 0.677 42.674 42.059 -0.104 0.000 1.184 455 L HN 0.733 nan 8.230 nan 0.000 0.429 456 M N 4.561 124.001 119.600 -0.267 0.000 2.409 456 M HA -0.072 4.407 4.480 -0.002 0.000 0.376 456 M C 0.778 176.923 176.300 -0.258 0.000 1.631 456 M CA 0.185 55.307 55.300 -0.297 0.000 0.987 456 M CB 0.003 32.427 32.600 -0.295 0.000 2.090 456 M HN 0.581 nan 8.290 nan 0.000 0.474 457 D N 3.468 123.707 120.400 -0.270 0.000 2.221 457 D HA -0.185 4.454 4.640 -0.002 0.000 0.204 457 D C 1.885 178.050 176.300 -0.226 0.000 0.982 457 D CA 1.532 55.439 54.000 -0.155 0.000 0.857 457 D CB -0.133 40.773 40.800 0.177 0.000 0.934 457 D HN 0.743 nan 8.370 nan 0.000 0.475 458 M N -0.036 119.315 119.600 -0.414 0.000 2.539 458 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 458 M C 1.493 177.685 176.300 -0.181 0.000 1.069 458 M CA 1.364 56.531 55.300 -0.223 0.000 1.081 458 M CB -0.105 32.365 32.600 -0.216 0.000 1.412 458 M HN -0.087 nan 8.290 nan 0.000 0.482 459 S N -0.275 115.310 115.700 -0.191 0.000 2.539 459 S HA 0.254 4.723 4.470 -0.002 0.000 0.221 459 S C 1.426 175.957 174.600 -0.115 0.000 0.987 459 S CA -0.743 57.358 58.200 -0.164 0.000 0.929 459 S CB 0.002 63.102 63.200 -0.167 0.000 0.832 459 S HN 0.640 nan 8.310 nan 0.000 0.492 460 R N 1.413 121.836 120.500 -0.128 0.000 2.359 460 R HA 0.354 4.693 4.340 -0.002 0.000 0.231 460 R C 1.601 177.866 176.300 -0.058 0.000 0.913 460 R CA 0.283 56.351 56.100 -0.053 0.000 1.075 460 R CB -0.230 30.025 30.300 -0.074 0.000 1.087 460 R HN 0.486 nan 8.270 nan 0.000 0.515 461 G N 3.015 111.615 108.800 -0.334 0.000 2.614 461 G HA2 -0.450 3.509 3.960 -0.002 0.000 0.303 461 G HA3 -0.450 3.509 3.960 -0.002 0.000 0.303 461 G C 0.711 175.509 174.900 -0.171 0.000 1.270 461 G CA 0.758 45.578 45.100 -0.468 0.000 0.988 461 G HN 0.520 nan 8.290 nan 0.000 0.551 462 R N -0.056 120.442 120.500 -0.003 0.000 2.280 462 R HA 0.206 4.545 4.340 -0.002 0.000 0.207 462 R C 2.300 178.560 176.300 -0.065 0.000 1.043 462 R CA 1.829 57.914 56.100 -0.024 0.000 1.006 462 R CB -0.380 29.957 30.300 0.062 0.000 0.885 462 R HN 0.297 nan 8.270 nan 0.000 0.467 463 S N 1.802 117.471 115.700 -0.051 0.000 2.469 463 S HA -0.042 4.427 4.470 -0.002 0.000 0.238 463 S C 1.838 176.368 174.600 -0.117 0.000 0.998 463 S CA 1.184 59.327 58.200 -0.095 0.000 0.957 463 S CB -0.351 62.788 63.200 -0.102 0.000 0.764 463 S HN 0.577 nan 8.310 nan 0.000 0.514 464 I N 0.635 121.074 120.570 -0.218 0.000 2.700 464 I HA -0.050 4.119 4.170 -0.002 0.000 0.261 464 I C 1.715 177.735 176.117 -0.162 0.000 1.219 464 I CA 1.212 62.291 61.300 -0.368 0.000 1.463 464 I CB -0.542 36.845 38.000 -1.021 0.000 1.092 464 I HN 0.217 nan 8.210 nan 0.000 0.452 465 S N 0.613 116.277 115.700 -0.060 0.000 2.634 465 S HA 0.257 4.726 4.470 -0.002 0.000 0.221 465 S C 0.626 175.395 174.600 0.281 0.000 0.952 465 S CA -0.643 57.674 58.200 0.194 0.000 0.930 465 S CB -0.336 62.890 63.200 0.043 0.000 0.780 465 S HN 0.477 nan 8.310 nan 0.000 0.498 466 R N 0.666 121.203 120.500 0.062 0.000 2.265 466 R HA 0.596 4.935 4.340 -0.002 0.000 0.328 466 R C 1.122 177.059 176.300 -0.606 0.000 0.969 466 R CA 0.088 56.071 56.100 -0.195 0.000 0.832 466 R CB 1.121 31.319 30.300 -0.169 0.000 1.139 466 R HN 0.266 nan 8.270 nan 0.000 0.457 467 A N 3.183 125.268 122.820 -1.226 0.000 1.978 467 A HA -0.219 4.099 4.320 -0.002 0.000 0.220 467 A C 1.532 178.694 177.584 -0.702 0.000 1.170 467 A CA 1.720 52.692 52.037 -1.774 0.000 0.636 467 A CB -0.333 17.523 19.000 -1.906 0.000 0.810 467 A HN 0.825 nan 8.150 nan 0.000 0.448 468 N N -0.755 117.683 118.700 -0.438 0.000 2.383 468 N HA 0.045 4.784 4.740 -0.002 0.000 0.192 468 N C -0.093 175.316 175.510 -0.168 0.000 1.141 468 N CA 0.899 53.809 53.050 -0.233 0.000 0.851 468 N CB -0.052 38.327 38.487 -0.179 0.000 0.976 468 N HN 0.145 nan 8.380 nan 0.000 0.465 469 S N 0.095 115.687 115.700 -0.180 0.000 2.617 469 S HA 0.179 4.648 4.470 -0.002 0.000 0.237 469 S C -0.217 174.362 174.600 -0.036 0.000 1.142 469 S CA -0.693 57.440 58.200 -0.111 0.000 1.167 469 S CB 0.642 63.769 63.200 -0.123 0.000 1.068 469 S HN 0.268 nan 8.310 nan 0.000 0.470 470 E N 0.611 120.822 120.200 0.018 0.000 2.410 470 E HA 0.223 4.572 4.350 -0.002 0.000 0.255 470 E C 1.609 178.271 176.600 0.103 0.000 1.194 470 E CA 0.005 56.506 56.400 0.169 0.000 0.955 470 E CB 0.339 30.202 29.700 0.272 0.000 0.988 470 E HN 0.363 nan 8.360 nan 0.000 0.461 471 G N 1.064 109.974 108.800 0.184 0.000 2.663 471 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.222 471 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.222 471 G C 1.118 175.977 174.900 -0.067 0.000 1.146 471 G CA 1.159 46.301 45.100 0.069 0.000 0.764 471 G HN 0.615 nan 8.290 nan 0.000 0.608 472 H N -0.432 118.605 119.070 -0.055 0.000 2.428 472 H HA 0.030 4.585 4.556 -0.002 0.000 0.296 472 H C 2.839 177.897 175.328 -0.450 0.000 1.062 472 H CA 1.115 57.058 56.048 -0.175 0.000 1.350 472 H CB 0.012 29.716 29.762 -0.097 0.000 1.403 472 H HN 0.282 nan 8.280 nan 0.000 0.533 473 V N 1.193 120.824 119.914 -0.470 0.000 2.307 473 V HA -0.204 3.914 4.120 -0.002 0.000 0.245 473 V C 2.857 178.865 176.094 -0.143 0.000 1.045 473 V CA 1.514 63.572 62.300 -0.405 0.000 1.024 473 V CB -0.945 30.715 31.823 -0.271 0.000 0.651 473 V HN 0.425 nan 8.190 nan 0.000 0.449 474 A N 0.116 122.867 122.820 -0.116 0.000 1.972 474 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 474 A C 2.406 179.942 177.584 -0.079 0.000 1.169 474 A CA 2.000 53.985 52.037 -0.087 0.000 0.635 474 A CB -0.725 18.231 19.000 -0.075 0.000 0.810 474 A HN 0.579 nan 8.150 nan 0.000 0.446 475 A N -0.479 122.290 122.820 -0.084 0.000 1.933 475 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 475 A C 2.154 179.706 177.584 -0.053 0.000 1.175 475 A CA 1.746 53.738 52.037 -0.074 0.000 0.628 475 A CB -0.834 18.112 19.000 -0.090 0.000 0.814 475 A HN 0.426 nan 8.150 nan 0.000 0.444 476 V N 0.052 119.957 119.914 -0.014 0.000 2.490 476 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 476 V C 2.319 178.389 176.094 -0.040 0.000 1.061 476 V CA 2.031 64.334 62.300 0.005 0.000 1.064 476 V CB -0.828 31.052 31.823 0.095 0.000 0.670 476 V HN 0.607 nan 8.190 nan 0.000 0.461 477 E N -0.012 120.153 120.200 -0.057 0.000 2.085 477 E HA -0.193 4.155 4.350 -0.002 0.000 0.194 477 E C 2.265 178.789 176.600 -0.125 0.000 0.994 477 E CA 1.688 58.039 56.400 -0.081 0.000 0.801 477 E CB -0.136 29.510 29.700 -0.091 0.000 0.743 477 E HN 0.490 nan 8.360 nan 0.000 0.453 478 V N 1.216 121.033 119.914 -0.162 0.000 2.323 478 V HA -0.224 3.895 4.120 -0.002 0.000 0.244 478 V C 2.345 178.305 176.094 -0.224 0.000 1.041 478 V CA 1.251 63.378 62.300 -0.289 0.000 1.025 478 V CB -0.398 31.241 31.823 -0.307 0.000 0.656 478 V HN 0.244 nan 8.190 nan 0.000 0.451 479 L N 0.635 121.776 121.223 -0.137 0.000 2.042 479 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 479 L C 2.845 179.681 176.870 -0.056 0.000 1.076 479 L CA 2.215 56.996 54.840 -0.097 0.000 0.749 479 L CB -0.766 41.246 42.059 -0.079 0.000 0.893 479 L HN 0.446 nan 8.230 nan 0.000 0.432 480 R N 0.235 120.707 120.500 -0.047 0.000 2.115 480 R HA -0.071 4.268 4.340 -0.002 0.000 0.230 480 R C 2.162 178.457 176.300 -0.009 0.000 1.111 480 R CA 1.361 57.457 56.100 -0.006 0.000 0.976 480 R CB -0.998 29.287 30.300 -0.025 0.000 0.870 480 R HN 0.272 nan 8.270 nan 0.000 0.445 481 G N 1.993 110.758 108.800 -0.059 0.000 2.404 481 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 481 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 481 G C 1.569 176.450 174.900 -0.031 0.000 1.174 481 G CA 0.767 45.833 45.100 -0.057 0.000 0.780 481 G HN 0.213 nan 8.290 nan 0.000 0.537 482 I N -0.179 120.354 120.570 -0.061 0.000 2.208 482 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 482 I C 2.473 178.636 176.117 0.078 0.000 1.097 482 I CA 1.519 62.809 61.300 -0.016 0.000 1.363 482 I CB -0.445 37.527 38.000 -0.048 0.000 1.051 482 I HN 0.302 nan 8.210 nan 0.000 0.413 483 H N 1.110 120.153 119.070 -0.045 0.000 2.353 483 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 483 H C 2.525 177.842 175.328 -0.018 0.000 1.090 483 H CA 1.207 57.236 56.048 -0.032 0.000 1.327 483 H CB 0.233 29.966 29.762 -0.048 0.000 1.383 483 H HN 0.217 nan 8.280 nan 0.000 0.508 484 R N 0.100 120.614 120.500 0.022 0.000 2.081 484 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 484 R C 2.475 178.781 176.300 0.009 0.000 1.131 484 R CA 1.448 57.523 56.100 -0.042 0.000 0.960 484 R CB -0.107 30.180 30.300 -0.022 0.000 0.856 484 R HN 0.379 nan 8.270 nan 0.000 0.436 485 I N 0.631 121.226 120.570 0.043 0.000 2.226 485 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 485 I C 2.578 178.759 176.117 0.106 0.000 1.100 485 I CA 1.187 62.522 61.300 0.059 0.000 1.374 485 I CB -0.380 37.637 38.000 0.029 0.000 1.057 485 I HN 0.213 nan 8.210 nan 0.000 0.413 486 A N 0.316 123.208 122.820 0.121 0.000 1.902 486 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 486 A C 1.987 179.622 177.584 0.084 0.000 1.181 486 A CA 2.285 54.401 52.037 0.132 0.000 0.623 486 A CB -0.712 18.392 19.000 0.173 0.000 0.818 486 A HN 0.440 nan 8.150 nan 0.000 0.443 487 D N -0.100 120.321 120.400 0.035 0.000 2.178 487 D HA -0.149 4.490 4.640 -0.002 0.000 0.201 487 D C 1.942 178.246 176.300 0.006 0.000 0.980 487 D CA 1.632 55.620 54.000 -0.020 0.000 0.842 487 D CB -0.196 40.533 40.800 -0.118 0.000 0.948 487 D HN 0.618 nan 8.370 nan 0.000 0.472 488 M N -1.702 117.916 119.600 0.030 0.000 2.495 488 M HA 0.283 4.762 4.480 -0.002 0.000 0.237 488 M C 0.356 176.691 176.300 0.058 0.000 1.131 488 M CA -0.174 55.150 55.300 0.040 0.000 1.032 488 M CB 0.792 33.420 32.600 0.048 0.000 1.513 488 M HN -0.284 nan 8.290 nan 0.000 0.488 489 S N 1.474 117.216 115.700 0.071 0.000 2.666 489 S HA 0.507 4.976 4.470 -0.002 0.000 0.279 489 S C -0.163 174.450 174.600 0.022 0.000 1.149 489 S CA -0.788 57.453 58.200 0.069 0.000 1.020 489 S CB 1.005 64.262 63.200 0.095 0.000 1.127 489 S HN 0.595 nan 8.310 nan 0.000 0.537 490 E N -1.197 118.997 120.200 -0.010 0.000 2.433 490 E HA 0.597 4.946 4.350 -0.002 0.000 0.278 490 E C 0.280 176.856 176.600 -0.039 0.000 0.976 490 E CA -0.903 55.486 56.400 -0.019 0.000 0.793 490 E CB 0.789 30.478 29.700 -0.017 0.000 1.311 490 E HN 0.772 nan 8.360 nan 0.000 0.460 491 G N 1.835 110.617 108.800 -0.029 0.000 2.614 491 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.303 491 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.303 491 G C 0.798 175.673 174.900 -0.042 0.000 1.270 491 G CA 0.680 45.759 45.100 -0.035 0.000 0.988 491 G HN 0.764 nan 8.290 nan 0.000 0.551 492 E N 0.573 120.742 120.200 -0.053 0.000 2.204 492 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 492 E C 2.796 179.350 176.600 -0.077 0.000 0.990 492 E CA 2.498 58.864 56.400 -0.056 0.000 0.821 492 E CB -0.541 29.126 29.700 -0.056 0.000 0.750 492 E HN 0.755 nan 8.360 nan 0.000 0.477 493 T N -0.882 113.600 114.554 -0.120 0.000 2.737 493 T HA -0.165 4.184 4.350 -0.002 0.000 0.265 493 T C 2.040 176.684 174.700 -0.092 0.000 1.038 493 T CA 1.574 63.564 62.100 -0.183 0.000 1.144 493 T CB -0.270 68.390 68.868 -0.347 0.000 0.866 493 T HN 0.106 nan 8.240 nan 0.000 0.434 494 K N 0.981 121.350 120.400 -0.050 0.000 2.026 494 K HA -0.158 4.160 4.320 -0.002 0.000 0.208 494 K C 2.645 179.251 176.600 0.010 0.000 1.048 494 K CA 1.428 57.718 56.287 0.004 0.000 0.929 494 K CB -0.226 32.280 32.500 0.009 0.000 0.713 494 K HN 0.506 nan 8.250 nan 0.000 0.439 495 Q N 0.271 120.067 119.800 -0.008 0.000 2.061 495 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 495 Q C 2.230 178.226 176.000 -0.008 0.000 0.984 495 Q CA 2.131 57.931 55.803 -0.004 0.000 0.846 495 Q CB -0.241 28.490 28.738 -0.012 0.000 0.902 495 Q HN 0.441 nan 8.270 nan 0.000 0.421 496 R N 0.596 121.085 120.500 -0.019 0.000 2.096 496 R HA -0.113 4.226 4.340 -0.002 0.000 0.235 496 R C 2.018 178.314 176.300 -0.007 0.000 1.127 496 R CA 1.288 57.377 56.100 -0.018 0.000 0.968 496 R CB -0.523 29.759 30.300 -0.031 0.000 0.861 496 R HN 0.202 nan 8.270 nan 0.000 0.440 497 L N 0.767 121.995 121.223 0.008 0.000 2.109 497 L HA -0.089 4.250 4.340 -0.002 0.000 0.207 497 L C 2.765 179.639 176.870 0.006 0.000 1.086 497 L CA 1.357 56.215 54.840 0.029 0.000 0.760 497 L CB -0.497 41.610 42.059 0.080 0.000 0.910 497 L HN 0.314 nan 8.230 nan 0.000 0.437 498 Q N -0.425 119.383 119.800 0.013 0.000 2.096 498 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 498 Q C 2.444 178.408 176.000 -0.060 0.000 0.982 498 Q CA 1.843 57.634 55.803 -0.020 0.000 0.850 498 Q CB -0.107 28.644 28.738 0.022 0.000 0.901 498 Q HN 0.395 nan 8.270 nan 0.000 0.422 499 S N 0.899 116.580 115.700 -0.031 0.000 2.382 499 S HA -0.145 4.324 4.470 -0.002 0.000 0.228 499 S C 1.798 176.374 174.600 -0.040 0.000 1.027 499 S CA 0.908 59.090 58.200 -0.031 0.000 0.991 499 S CB -0.251 62.939 63.200 -0.015 0.000 0.823 499 S HN 0.240 nan 8.310 nan 0.000 0.469 500 L N 1.912 123.112 121.223 -0.037 0.000 1.994 500 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 500 L C 2.206 179.036 176.870 -0.067 0.000 1.071 500 L CA 1.689 56.505 54.840 -0.040 0.000 0.745 500 L CB -0.861 41.182 42.059 -0.026 0.000 0.892 500 L HN 0.131 nan 8.230 nan 0.000 0.431 501 V N -0.022 119.831 119.914 -0.102 0.000 2.287 501 V HA -0.342 3.777 4.120 -0.002 0.000 0.248 501 V C 2.658 178.660 176.094 -0.154 0.000 1.053 501 V CA 2.246 64.451 62.300 -0.158 0.000 1.027 501 V CB -0.790 30.857 31.823 -0.293 0.000 0.646 501 V HN 0.533 nan 8.190 nan 0.000 0.447 502 K N -0.419 119.892 120.400 -0.148 0.000 2.032 502 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 502 K C 2.386 178.949 176.600 -0.061 0.000 1.048 502 K CA 2.121 58.343 56.287 -0.107 0.000 0.927 502 K CB -0.456 31.996 32.500 -0.080 0.000 0.712 502 K HN 0.465 nan 8.250 nan 0.000 0.441 503 T N 0.552 115.079 114.554 -0.044 0.000 2.788 503 T HA -0.073 4.276 4.350 -0.002 0.000 0.268 503 T C 1.815 176.503 174.700 -0.019 0.000 1.044 503 T CA 1.330 63.419 62.100 -0.019 0.000 1.139 503 T CB -0.140 68.724 68.868 -0.007 0.000 0.867 503 T HN 0.227 nan 8.240 nan 0.000 0.454 504 I N 0.528 121.076 120.570 -0.038 0.000 2.179 504 I HA -0.130 4.038 4.170 -0.002 0.000 0.242 504 I C 2.520 178.628 176.117 -0.014 0.000 1.088 504 I CA 0.976 62.255 61.300 -0.034 0.000 1.357 504 I CB -0.380 37.589 38.000 -0.053 0.000 1.051 504 I HN 0.132 nan 8.210 nan 0.000 0.409 505 V N 0.492 120.384 119.914 -0.037 0.000 2.295 505 V HA -0.306 3.812 4.120 -0.002 0.000 0.246 505 V C 2.354 178.446 176.094 -0.003 0.000 1.049 505 V CA 1.850 64.130 62.300 -0.032 0.000 1.024 505 V CB -0.725 31.040 31.823 -0.097 0.000 0.648 505 V HN 0.491 nan 8.190 nan 0.000 0.447 506 Q N 0.190 119.986 119.800 -0.006 0.000 2.364 506 Q HA -0.125 4.214 4.340 -0.002 0.000 0.207 506 Q C 2.279 178.303 176.000 0.040 0.000 0.970 506 Q CA 1.545 57.357 55.803 0.015 0.000 0.888 506 Q CB -0.205 28.539 28.738 0.010 0.000 0.951 506 Q HN 0.808 nan 8.270 nan 0.000 0.469 507 S N -0.167 115.561 115.700 0.046 0.000 2.527 507 S HA -0.048 4.421 4.470 -0.002 0.000 0.222 507 S C 0.561 175.228 174.600 0.111 0.000 0.985 507 S CA 0.037 58.280 58.200 0.072 0.000 0.921 507 S CB 0.217 63.451 63.200 0.057 0.000 0.772 507 S HN 0.085 nan 8.310 nan 0.000 0.529 508 D N 2.663 123.135 120.400 0.121 0.000 2.441 508 D HA 0.277 4.916 4.640 -0.002 0.000 0.221 508 D C 0.815 177.205 176.300 0.150 0.000 1.156 508 D CA -0.048 54.067 54.000 0.192 0.000 0.896 508 D CB 1.123 42.072 40.800 0.247 0.000 1.028 508 D HN 0.361 nan 8.370 nan 0.000 0.509 509 S N 2.677 118.471 115.700 0.156 0.000 2.593 509 S HA -0.075 4.394 4.470 -0.002 0.000 0.217 509 S C 1.400 176.082 174.600 0.136 0.000 0.966 509 S CA -0.219 58.051 58.200 0.118 0.000 0.914 509 S CB -0.162 63.103 63.200 0.109 0.000 0.776 509 S HN 0.559 nan 8.310 nan 0.000 0.523 510 Y N 1.120 121.426 120.300 0.009 0.000 2.422 510 Y HA 0.396 4.945 4.550 -0.002 0.000 0.291 510 Y C 0.210 176.098 175.900 -0.019 0.000 1.144 510 Y CA -0.450 57.616 58.100 -0.056 0.000 1.208 510 Y CB 0.038 38.378 38.460 -0.200 0.000 1.195 510 Y HN 0.295 nan 8.280 nan 0.000 0.535 511 Y N 2.182 122.263 120.300 -0.364 0.000 2.341 511 Y HA 0.336 4.885 4.550 -0.002 0.000 0.337 511 Y C -0.714 175.105 175.900 -0.135 0.000 1.014 511 Y CA -1.919 55.960 58.100 -0.369 0.000 1.111 511 Y CB 0.614 38.965 38.460 -0.183 0.000 1.194 511 Y HN 0.061 nan 8.280 nan 0.000 0.462 512 D N 5.287 125.246 120.400 -0.735 0.000 2.344 512 D HA -0.017 4.622 4.640 -0.002 0.000 0.253 512 D C 1.059 176.945 176.300 -0.691 0.000 1.255 512 D CA 0.384 54.082 54.000 -0.504 0.000 0.894 512 D CB 1.304 41.900 40.800 -0.341 0.000 1.067 512 D HN 0.622 nan 8.370 nan 0.000 0.492 513 V N 5.273 124.955 119.914 -0.387 0.000 2.370 513 V HA -0.292 3.827 4.120 -0.002 0.000 0.252 513 V C 1.715 177.599 176.094 -0.351 0.000 1.068 513 V CA 1.758 63.861 62.300 -0.328 0.000 1.061 513 V CB -0.624 30.981 31.823 -0.364 0.000 0.656 513 V HN 0.546 nan 8.190 nan 0.000 0.455 514 F N 0.482 120.340 119.950 -0.153 0.000 2.333 514 F HA -0.076 4.450 4.527 -0.002 0.000 0.300 514 F C 2.268 178.006 175.800 -0.104 0.000 1.083 514 F CA 1.458 59.401 58.000 -0.096 0.000 1.395 514 F CB -0.522 38.431 39.000 -0.078 0.000 1.056 514 F HN 0.157 nan 8.300 nan 0.000 0.529 515 K N -0.430 119.923 120.400 -0.077 0.000 2.360 515 K HA -0.164 4.154 4.320 -0.002 0.000 0.201 515 K C 0.844 177.490 176.600 0.077 0.000 1.046 515 K CA 1.069 57.327 56.287 -0.049 0.000 0.945 515 K CB -0.208 32.167 32.500 -0.207 0.000 0.750 515 K HN 0.088 nan 8.250 nan 0.000 0.464 516 N N 0.327 119.084 118.700 0.095 0.000 2.365 516 N HA 0.143 4.882 4.740 -0.002 0.000 0.257 516 N C -1.363 174.173 175.510 0.043 0.000 1.287 516 N CA -0.065 53.049 53.050 0.107 0.000 0.882 516 N CB 0.538 39.133 38.487 0.179 0.000 1.250 516 N HN -0.054 nan 8.380 nan 0.000 0.507 517 L N 1.317 122.563 121.223 0.038 0.000 2.313 517 L HA 0.413 4.752 4.340 -0.002 0.000 0.273 517 L C 0.493 177.379 176.870 0.027 0.000 1.028 517 L CA -0.491 54.364 54.840 0.026 0.000 0.871 517 L CB 1.142 43.231 42.059 0.051 0.000 1.242 517 L HN -0.169 nan 8.230 nan 0.000 0.434 518 K N 1.545 121.930 120.400 -0.025 0.000 2.500 518 K HA 0.190 4.509 4.320 -0.002 0.000 0.206 518 K C 0.396 176.900 176.600 -0.160 0.000 1.034 518 K CA -0.009 56.235 56.287 -0.071 0.000 1.179 518 K CB 0.265 32.725 32.500 -0.067 0.000 0.884 518 K HN 0.608 nan 8.250 nan 0.000 0.493 519 T N -3.790 110.667 114.554 -0.162 0.000 2.900 519 T HA 0.355 4.704 4.350 -0.002 0.000 0.303 519 T C 0.627 175.227 174.700 -0.167 0.000 1.142 519 T CA -0.720 61.222 62.100 -0.264 0.000 1.007 519 T CB 0.753 69.521 68.868 -0.167 0.000 1.156 519 T HN -0.069 nan 8.240 nan 0.000 0.490 520 Y N 0.885 121.250 120.300 0.108 0.000 2.274 520 Y HA 0.080 4.629 4.550 -0.002 0.000 0.290 520 Y C 2.559 178.494 175.900 0.059 0.000 1.145 520 Y CA 1.089 59.270 58.100 0.136 0.000 1.203 520 Y CB -0.544 38.059 38.460 0.238 0.000 0.984 520 Y HN 0.621 nan 8.280 nan 0.000 0.533 521 K N 0.713 121.187 120.400 0.124 0.000 2.057 521 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 521 K C 1.428 177.958 176.600 -0.116 0.000 1.050 521 K CA 1.826 58.012 56.287 -0.168 0.000 0.935 521 K CB -0.447 31.915 32.500 -0.231 0.000 0.715 521 K HN 0.161 nan 8.250 nan 0.000 0.439 522 D N 0.236 120.606 120.400 -0.051 0.000 2.144 522 D HA -0.131 4.508 4.640 -0.002 0.000 0.199 522 D C 1.968 178.299 176.300 0.051 0.000 0.984 522 D CA 1.251 55.233 54.000 -0.031 0.000 0.834 522 D CB -0.039 40.746 40.800 -0.026 0.000 0.955 522 D HN 0.293 nan 8.370 nan 0.000 0.465 523 I N 0.468 121.113 120.570 0.125 0.000 2.202 523 I HA -0.240 3.929 4.170 -0.002 0.000 0.242 523 I C 2.610 178.861 176.117 0.223 0.000 1.091 523 I CA 0.726 62.191 61.300 0.275 0.000 1.368 523 I CB -0.280 37.890 38.000 0.284 0.000 1.058 523 I HN -0.066 nan 8.210 nan 0.000 0.410 524 S N 1.165 116.924 115.700 0.098 0.000 2.365 524 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 524 S C 2.104 176.715 174.600 0.019 0.000 1.039 524 S CA 1.511 59.727 58.200 0.027 0.000 1.033 524 S CB -0.388 62.767 63.200 -0.076 0.000 0.887 524 S HN 0.301 nan 8.310 nan 0.000 0.447 525 L N 0.249 121.449 121.223 -0.038 0.000 2.012 525 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 525 L C 2.727 179.707 176.870 0.184 0.000 1.073 525 L CA 1.775 56.574 54.840 -0.069 0.000 0.748 525 L CB -0.470 41.389 42.059 -0.335 0.000 0.891 525 L HN 0.410 nan 8.230 nan 0.000 0.431 526 M N -0.263 119.468 119.600 0.219 0.000 2.086 526 M HA -0.228 4.251 4.480 -0.002 0.000 0.261 526 M C 2.247 178.663 176.300 0.193 0.000 1.067 526 M CA 1.836 57.253 55.300 0.195 0.000 1.116 526 M CB -0.383 32.200 32.600 -0.028 0.000 1.348 526 M HN 0.137 nan 8.290 nan 0.000 0.407 527 Q N -0.714 119.248 119.800 0.270 0.000 2.096 527 Q HA -0.173 4.166 4.340 -0.002 0.000 0.204 527 Q C 2.084 178.158 176.000 0.123 0.000 0.982 527 Q CA 2.240 58.180 55.803 0.228 0.000 0.850 527 Q CB -0.449 28.383 28.738 0.156 0.000 0.901 527 Q HN 0.772 nan 8.270 nan 0.000 0.422 528 S N 0.975 116.734 115.700 0.099 0.000 2.383 528 S HA -0.150 4.319 4.470 -0.002 0.000 0.227 528 S C 1.933 176.579 174.600 0.075 0.000 1.026 528 S CA 0.886 59.126 58.200 0.067 0.000 0.981 528 S CB -0.592 62.635 63.200 0.044 0.000 0.818 528 S HN 0.443 nan 8.310 nan 0.000 0.472 529 L N 1.040 122.330 121.223 0.112 0.000 1.989 529 L HA -0.018 4.321 4.340 -0.002 0.000 0.211 529 L C 2.365 179.252 176.870 0.027 0.000 1.071 529 L CA 1.649 56.533 54.840 0.074 0.000 0.749 529 L CB -0.411 41.669 42.059 0.035 0.000 0.890 529 L HN 0.326 nan 8.230 nan 0.000 0.431 530 L N -0.065 121.179 121.223 0.035 0.000 2.275 530 L HA -0.119 4.220 4.340 -0.002 0.000 0.215 530 L C 2.505 179.395 176.870 0.034 0.000 1.119 530 L CA 1.193 56.050 54.840 0.028 0.000 0.790 530 L CB -0.488 41.603 42.059 0.053 0.000 0.919 530 L HN 0.492 nan 8.230 nan 0.000 0.443 531 S N -3.055 112.669 115.700 0.040 0.000 2.524 531 S HA 0.006 4.475 4.470 -0.002 0.000 0.215 531 S C 0.700 175.313 174.600 0.022 0.000 0.986 531 S CA -0.444 57.774 58.200 0.030 0.000 0.911 531 S CB -0.079 63.139 63.200 0.029 0.000 0.805 531 S HN 0.211 nan 8.310 nan 0.000 0.501 532 D N 2.319 122.733 120.400 0.024 0.000 2.359 532 D HA 0.481 5.120 4.640 -0.002 0.000 0.250 532 D C 1.091 177.399 176.300 0.014 0.000 1.264 532 D CA 0.064 54.075 54.000 0.019 0.000 0.911 532 D CB 1.152 41.966 40.800 0.024 0.000 1.056 532 D HN 0.253 nan 8.370 nan 0.000 0.499 533 A N 3.205 126.031 122.820 0.011 0.000 2.172 533 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 533 A C 1.997 179.585 177.584 0.008 0.000 1.154 533 A CA 1.236 53.278 52.037 0.009 0.000 0.701 533 A CB -0.240 18.765 19.000 0.008 0.000 0.789 533 A HN 0.598 nan 8.150 nan 0.000 0.465 534 G N -0.909 107.896 108.800 0.008 0.000 2.534 534 G HA2 0.203 4.162 3.960 -0.002 0.000 0.217 534 G HA3 0.203 4.162 3.960 -0.002 0.000 0.217 534 G C 0.448 175.352 174.900 0.006 0.000 1.128 534 G CA 0.691 45.795 45.100 0.007 0.000 0.784 534 G HN 0.273 nan 8.290 nan 0.000 0.542 535 V N 1.716 121.634 119.914 0.007 0.000 2.348 535 V HA 0.599 4.717 4.120 -0.002 0.000 0.270 535 V C 0.693 176.787 176.094 -0.000 0.000 1.037 535 V CA -1.115 61.187 62.300 0.003 0.000 0.872 535 V CB 0.604 32.428 31.823 0.002 0.000 1.002 535 V HN 0.383 nan 8.190 nan 0.000 0.464 536 A N 4.170 126.989 122.820 -0.001 0.000 2.462 536 A HA 0.512 4.830 4.320 -0.002 0.000 0.243 536 A C 0.529 178.112 177.584 -0.002 0.000 1.076 536 A CA 0.090 52.128 52.037 0.001 0.000 0.773 536 A CB 0.519 19.520 19.000 0.002 0.000 1.010 536 A HN 0.862 nan 8.150 nan 0.000 0.493 537 S N 1.946 117.647 115.700 0.002 0.000 2.664 537 S HA 0.513 4.982 4.470 -0.002 0.000 0.262 537 S C -1.050 173.558 174.600 0.012 0.000 1.229 537 S CA -0.475 57.726 58.200 0.002 0.000 1.151 537 S CB 0.054 63.254 63.200 -0.000 0.000 1.054 537 S HN 0.704 nan 8.310 nan 0.000 0.483 538 V N 6.262 126.186 119.914 0.016 0.000 2.495 538 V HA 0.522 4.641 4.120 -0.002 0.000 0.298 538 V C -2.264 173.853 176.094 0.039 0.000 1.031 538 V CA -2.157 60.159 62.300 0.027 0.000 0.871 538 V CB 1.632 33.471 31.823 0.025 0.000 0.988 538 V HN 0.629 nan 8.190 nan 0.000 0.432 539 P HA 0.047 nan 4.420 nan 0.000 0.263 539 P C -0.150 177.209 177.300 0.097 0.000 1.175 539 P CA 0.253 63.400 63.100 0.077 0.000 0.761 539 P CB 0.322 32.074 31.700 0.086 0.000 0.794 540 R N 1.269 121.840 120.500 0.119 0.000 2.590 540 R HA 0.214 4.553 4.340 -0.002 0.000 0.274 540 R C 0.932 177.385 176.300 0.255 0.000 1.061 540 R CA 0.029 56.222 56.100 0.155 0.000 1.081 540 R CB 0.171 30.542 30.300 0.118 0.000 0.984 540 R HN 0.420 nan 8.270 nan 0.000 0.448 541 T N 0.608 115.292 114.554 0.215 0.000 2.816 541 T HA 0.099 4.448 4.350 -0.002 0.000 0.282 541 T C 0.246 175.099 174.700 0.256 0.000 0.993 541 T CA -0.413 61.797 62.100 0.183 0.000 0.994 541 T CB 0.754 69.692 68.868 0.116 0.000 1.025 541 T HN 0.514 nan 8.240 nan 0.000 0.529 542 S N 1.865 117.608 115.700 0.073 0.000 2.568 542 S HA 0.408 4.877 4.470 -0.002 0.000 0.282 542 S C -0.922 173.740 174.600 0.104 0.000 1.338 542 S CA -0.049 58.115 58.200 -0.059 0.000 1.045 542 S CB -0.226 62.875 63.200 -0.164 0.000 0.873 542 S HN 0.666 nan 8.310 nan 0.000 0.516 543 Y N -0.447 119.893 120.300 0.066 0.000 2.656 543 Y HA 0.752 5.301 4.550 -0.001 0.000 0.334 543 Y C -1.581 174.336 175.900 0.029 0.000 1.179 543 Y CA -1.555 56.571 58.100 0.044 0.000 1.050 543 Y CB 1.104 39.599 38.460 0.058 0.000 1.308 543 Y HN 0.511 nan 8.280 nan 0.000 0.456 544 L N 2.319 123.694 121.223 0.253 0.000 2.541 544 L HA 0.613 4.952 4.340 -0.002 0.000 0.266 544 L C -1.462 175.426 176.870 0.030 0.000 0.966 544 L CA -0.300 54.617 54.840 0.128 0.000 0.871 544 L CB 1.880 43.962 42.059 0.038 0.000 1.232 544 L HN 0.824 nan 8.230 nan 0.000 0.408 545 S N 3.384 119.043 115.700 -0.067 0.000 2.429 545 S HA 0.653 5.122 4.470 -0.002 0.000 0.302 545 S C 0.110 174.358 174.600 -0.588 0.000 1.115 545 S CA -0.418 57.507 58.200 -0.459 0.000 1.095 545 S CB 1.561 64.234 63.200 -0.878 0.000 0.987 545 S HN 0.651 nan 8.310 nan 0.000 0.474 546 A N 3.576 126.113 122.820 -0.471 0.000 2.621 546 A HA 0.527 4.846 4.320 -0.002 0.000 0.329 546 A C -0.458 176.931 177.584 -0.325 0.000 1.458 546 A CA -0.501 51.334 52.037 -0.336 0.000 1.052 546 A CB -0.642 18.205 19.000 -0.256 0.000 1.142 546 A HN 0.687 nan 8.150 nan 0.000 0.523 547 F N 2.138 122.058 119.950 -0.050 0.000 2.659 547 F HA 0.109 4.635 4.527 -0.002 0.000 0.360 547 F C 1.381 177.133 175.800 -0.081 0.000 1.218 547 F CA -0.611 57.355 58.000 -0.056 0.000 1.317 547 F CB -0.530 38.442 39.000 -0.046 0.000 1.697 547 F HN 0.553 nan 8.300 nan 0.000 0.637 548 N N 0.903 119.616 118.700 0.021 0.000 2.223 548 N HA -0.151 4.587 4.740 -0.002 0.000 0.185 548 N C 1.755 177.263 175.510 -0.004 0.000 1.016 548 N CA 0.920 53.968 53.050 -0.005 0.000 0.863 548 N CB 0.130 38.575 38.487 -0.071 0.000 0.983 548 N HN 0.254 nan 8.380 nan 0.000 0.429 549 K N 0.849 121.213 120.400 -0.059 0.000 2.555 549 K HA 0.010 4.329 4.320 -0.002 0.000 0.193 549 K C 1.475 177.895 176.600 -0.301 0.000 1.032 549 K CA 0.384 56.523 56.287 -0.247 0.000 1.004 549 K CB -0.054 32.121 32.500 -0.541 0.000 0.804 549 K HN 0.500 nan 8.250 nan 0.000 0.496 550 M N -2.428 117.090 119.600 -0.136 0.000 2.414 550 M HA 0.258 4.737 4.480 -0.002 0.000 0.393 550 M C -1.077 175.219 176.300 -0.007 0.000 1.055 550 M CA -0.164 55.071 55.300 -0.107 0.000 0.937 550 M CB 0.687 33.197 32.600 -0.151 0.000 1.631 550 M HN -0.223 nan 8.290 nan 0.000 0.567 551 D N 2.159 122.575 120.400 0.027 0.000 2.708 551 D HA -0.109 4.530 4.640 -0.002 0.000 0.236 551 D C -0.749 175.592 176.300 0.067 0.000 1.146 551 D CA 1.072 55.106 54.000 0.057 0.000 0.662 551 D CB -0.478 40.373 40.800 0.084 0.000 1.059 551 D HN 0.498 nan 8.370 nan 0.000 0.428 552 K N -0.125 120.335 120.400 0.100 0.000 2.385 552 K HA 0.660 4.979 4.320 -0.002 0.000 0.248 552 K C 0.069 176.772 176.600 0.172 0.000 0.955 552 K CA -0.495 55.864 56.287 0.120 0.000 0.816 552 K CB 2.242 34.818 32.500 0.127 0.000 1.250 552 K HN -0.130 nan 8.250 nan 0.000 0.434 553 T N 0.478 115.091 114.554 0.098 0.000 2.921 553 T HA 0.625 4.973 4.350 -0.002 0.000 0.297 553 T C -1.185 173.574 174.700 0.098 0.000 1.013 553 T CA -0.706 61.423 62.100 0.049 0.000 0.990 553 T CB 1.744 70.617 68.868 0.008 0.000 1.023 553 T HN 0.587 nan 8.240 nan 0.000 0.447 554 A N 3.851 126.733 122.820 0.103 0.000 2.330 554 A HA 0.855 5.174 4.320 -0.002 0.000 0.313 554 A C -0.546 177.171 177.584 0.223 0.000 1.124 554 A CA -0.756 51.405 52.037 0.207 0.000 0.774 554 A CB 1.068 20.264 19.000 0.327 0.000 1.198 554 A HN 0.869 nan 8.150 nan 0.000 0.465 555 M N 3.149 122.900 119.600 0.251 0.000 2.393 555 M HA 0.682 5.161 4.480 -0.002 0.000 0.316 555 M C -2.250 174.052 176.300 0.003 0.000 1.087 555 M CA -0.671 54.715 55.300 0.143 0.000 0.937 555 M CB 1.893 34.655 32.600 0.270 0.000 1.668 555 M HN 0.771 nan 8.290 nan 0.000 0.438 556 Y N 4.383 124.354 120.300 -0.548 0.000 2.386 556 Y HA 0.445 4.994 4.550 -0.002 0.000 0.334 556 Y C -1.579 173.949 175.900 -0.621 0.000 1.002 556 Y CA -0.948 56.736 58.100 -0.692 0.000 1.068 556 Y CB 1.331 39.081 38.460 -1.185 0.000 1.203 556 Y HN 0.756 nan 8.280 nan 0.000 0.443 557 N N 4.492 122.338 118.700 -1.423 0.000 2.501 557 N HA 0.377 5.116 4.740 -0.002 0.000 0.245 557 N C 0.085 174.845 175.510 -1.250 0.000 0.974 557 N CA 0.515 52.867 53.050 -1.163 0.000 0.941 557 N CB 1.867 39.630 38.487 -1.206 0.000 1.122 557 N HN 0.897 nan 8.380 nan 0.000 0.507 558 A N 3.356 125.654 122.820 -0.870 0.000 1.968 558 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 558 A C 1.807 179.261 177.584 -0.216 0.000 1.169 558 A CA 1.036 52.803 52.037 -0.450 0.000 0.638 558 A CB -0.334 18.616 19.000 -0.084 0.000 0.812 558 A HN 0.824 nan 8.150 nan 0.000 0.446 559 E N -0.378 119.702 120.200 -0.200 0.000 2.072 559 E HA -0.192 4.157 4.350 -0.002 0.000 0.191 559 E C 1.575 178.140 176.600 -0.058 0.000 0.985 559 E CA 1.125 57.469 56.400 -0.093 0.000 0.801 559 E CB 0.004 29.658 29.700 -0.076 0.000 0.750 559 E HN 0.273 nan 8.360 nan 0.000 0.452 560 K N -0.741 119.607 120.400 -0.087 0.000 2.323 560 K HA 0.074 4.392 4.320 -0.002 0.000 0.197 560 K C 0.689 177.334 176.600 0.075 0.000 1.043 560 K CA 0.822 57.137 56.287 0.046 0.000 0.997 560 K CB 0.840 33.463 32.500 0.205 0.000 0.807 560 K HN 0.297 nan 8.250 nan 0.000 0.497 561 G N 2.514 111.262 108.800 -0.088 0.000 2.341 561 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.278 561 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.278 561 G C -0.272 174.745 174.900 0.195 0.000 1.111 561 G CA 0.448 45.566 45.100 0.030 0.000 0.982 561 G HN 0.278 nan 8.290 nan 0.000 0.502 562 F N -1.260 118.702 119.950 0.021 0.000 2.613 562 F HA 0.864 5.390 4.527 -0.002 0.000 0.310 562 F C 0.113 176.054 175.800 0.235 0.000 1.085 562 F CA -1.398 56.703 58.000 0.167 0.000 0.945 562 F CB 1.076 40.151 39.000 0.125 0.000 1.298 562 F HN 0.484 nan 8.300 nan 0.000 0.455 563 G N 1.177 110.361 108.800 0.640 0.000 2.473 563 G HA2 0.652 4.611 3.960 -0.002 0.000 0.321 563 G HA3 0.652 4.611 3.960 -0.002 0.000 0.321 563 G C -2.545 172.845 174.900 0.816 0.000 1.200 563 G CA -0.902 44.563 45.100 0.608 0.000 0.963 563 G HN 0.852 nan 8.290 nan 0.000 0.483 564 F N 0.839 121.089 119.950 0.500 0.000 2.557 564 F HA 0.691 5.216 4.527 -0.002 0.000 0.316 564 F C -0.008 176.026 175.800 0.390 0.000 1.141 564 F CA -0.811 57.476 58.000 0.478 0.000 0.922 564 F CB 2.228 41.486 39.000 0.431 0.000 1.194 564 F HN 0.720 nan 8.300 nan 0.000 0.443 565 G N 5.782 114.410 108.800 -0.287 0.000 2.544 565 G HA2 0.560 4.519 3.960 -0.002 0.000 0.313 565 G HA3 0.560 4.519 3.960 -0.002 0.000 0.313 565 G C -2.451 172.178 174.900 -0.453 0.000 1.316 565 G CA -0.688 44.285 45.100 -0.212 0.000 0.944 565 G HN 0.670 nan 8.290 nan 0.000 0.489 566 L N 2.577 123.599 121.223 -0.335 0.000 2.294 566 L HA 0.671 5.010 4.340 -0.002 0.000 0.283 566 L C 0.219 177.008 176.870 -0.135 0.000 1.015 566 L CA -0.583 54.062 54.840 -0.324 0.000 0.831 566 L CB 1.797 43.636 42.059 -0.366 0.000 1.217 566 L HN 0.374 nan 8.230 nan 0.000 0.420 567 S N 6.188 121.871 115.700 -0.029 0.000 2.423 567 S HA 0.719 5.187 4.470 -0.002 0.000 0.317 567 S C -0.439 174.222 174.600 0.101 0.000 1.065 567 S CA -0.564 57.679 58.200 0.071 0.000 1.111 567 S CB -0.197 63.126 63.200 0.204 0.000 0.968 567 S HN 0.598 nan 8.310 nan 0.000 0.474 568 L N 3.908 125.200 121.223 0.114 0.000 2.211 568 L HA 0.856 5.195 4.340 -0.002 0.000 0.259 568 L C -0.635 176.462 176.870 0.378 0.000 1.031 568 L CA -1.290 53.690 54.840 0.233 0.000 0.877 568 L CB 1.392 43.515 42.059 0.107 0.000 1.457 568 L HN 0.704 nan 8.230 nan 0.000 0.466 569 F N -1.205 118.834 119.950 0.149 0.000 2.741 569 F HA 0.819 5.344 4.527 -0.002 0.000 0.313 569 F C -0.653 175.241 175.800 0.157 0.000 1.153 569 F CA -0.626 57.455 58.000 0.134 0.000 0.931 569 F CB 1.219 40.312 39.000 0.155 0.000 1.335 569 F HN 0.565 nan 8.300 nan 0.000 0.460 570 S N -0.604 115.097 115.700 0.002 0.000 2.800 570 S HA 0.394 4.863 4.470 -0.002 0.000 0.293 570 S C 0.310 174.924 174.600 0.023 0.000 1.209 570 S CA -0.072 58.062 58.200 -0.110 0.000 0.884 570 S CB 0.542 63.730 63.200 -0.019 0.000 1.244 570 S HN 1.551 nan 8.310 nan 0.000 0.540 571 S N 0.316 116.030 115.700 0.023 0.000 2.500 571 S HA -0.028 4.441 4.470 -0.002 0.000 0.239 571 S C 1.345 175.991 174.600 0.076 0.000 0.989 571 S CA 0.649 58.886 58.200 0.062 0.000 0.951 571 S CB -0.625 62.602 63.200 0.046 0.000 0.759 571 S HN 0.666 nan 8.310 nan 0.000 0.523 572 R N 1.196 121.738 120.500 0.069 0.000 2.265 572 R HA 0.173 4.512 4.340 -0.002 0.000 0.194 572 R C 0.246 176.589 176.300 0.072 0.000 0.931 572 R CA 0.917 57.053 56.100 0.060 0.000 1.032 572 R CB 0.281 30.602 30.300 0.035 0.000 0.980 572 R HN 0.631 nan 8.270 nan 0.000 0.497 573 T N -1.921 112.711 114.554 0.129 0.000 2.903 573 T HA 0.417 4.766 4.350 -0.002 0.000 0.299 573 T C -0.751 174.091 174.700 0.237 0.000 1.093 573 T CA -0.942 61.243 62.100 0.142 0.000 1.002 573 T CB 1.930 70.875 68.868 0.129 0.000 1.127 573 T HN -0.135 nan 8.240 nan 0.000 0.488 574 L N 2.904 124.199 121.223 0.120 0.000 2.371 574 L HA 0.350 4.688 4.340 -0.002 0.000 0.272 574 L C 1.455 178.291 176.870 -0.056 0.000 1.124 574 L CA -0.200 54.673 54.840 0.054 0.000 0.816 574 L CB 0.599 42.638 42.059 -0.034 0.000 1.129 574 L HN 0.885 nan 8.230 nan 0.000 0.448 575 N N 2.520 121.006 118.700 -0.357 0.000 2.080 575 N HA -0.104 4.635 4.740 -0.002 0.000 0.189 575 N C -0.428 174.992 175.510 -0.150 0.000 1.036 575 N CA 1.649 54.281 53.050 -0.698 0.000 0.846 575 N CB -0.488 37.197 38.487 -1.337 0.000 1.015 575 N HN 0.585 nan 8.380 nan 0.000 0.423 576 Y N -2.371 117.785 120.300 -0.240 0.000 2.597 576 Y HA 0.635 5.184 4.550 -0.002 0.000 0.340 576 Y C -1.268 174.564 175.900 -0.113 0.000 1.097 576 Y CA -1.876 56.119 58.100 -0.176 0.000 1.037 576 Y CB 0.916 39.271 38.460 -0.175 0.000 1.305 576 Y HN 0.073 nan 8.280 nan 0.000 0.463 577 E N 2.409 122.460 120.200 -0.250 0.000 2.129 577 E HA 0.223 4.572 4.350 -0.002 0.000 0.268 577 E C -1.736 174.802 176.600 -0.102 0.000 0.900 577 E CA -0.706 55.553 56.400 -0.235 0.000 0.755 577 E CB 0.690 30.369 29.700 -0.035 0.000 1.117 577 E HN 0.883 nan 8.360 nan 0.000 0.410 578 H N 7.038 125.931 119.070 -0.296 0.000 2.685 578 H HA 0.445 5.000 4.556 -0.002 0.000 0.307 578 H C -0.930 174.349 175.328 -0.082 0.000 1.017 578 H CA -0.816 55.160 56.048 -0.121 0.000 1.237 578 H CB 0.694 30.421 29.762 -0.057 0.000 1.409 578 H HN 0.650 nan 8.280 nan 0.000 0.488 579 M N 3.546 123.107 119.600 -0.064 0.000 2.603 579 M HA 0.309 4.788 4.480 -0.002 0.000 0.275 579 M C -1.159 175.110 176.300 -0.052 0.000 1.226 579 M CA -0.752 54.453 55.300 -0.159 0.000 0.870 579 M CB 1.899 34.443 32.600 -0.093 0.000 1.716 579 M HN 0.534 nan 8.290 nan 0.000 0.482 580 N N 1.483 120.140 118.700 -0.071 0.000 2.725 580 N HA -0.181 4.558 4.740 -0.002 0.000 0.249 580 N C -0.907 174.606 175.510 0.004 0.000 1.103 580 N CA 1.601 54.631 53.050 -0.034 0.000 0.707 580 N CB -1.173 37.283 38.487 -0.052 0.000 1.043 580 N HN 0.961 nan 8.380 nan 0.000 0.553 581 K N -2.102 118.322 120.400 0.039 0.000 3.281 581 K HA -0.245 4.073 4.320 -0.002 0.000 0.295 581 K C -0.647 176.043 176.600 0.151 0.000 1.233 581 K CA 1.357 57.732 56.287 0.146 0.000 0.866 581 K CB -1.108 31.442 32.500 0.083 0.000 1.265 581 K HN 0.562 nan 8.250 nan 0.000 0.482 582 E N 0.806 121.103 120.200 0.161 0.000 2.195 582 E HA 0.283 4.632 4.350 -0.002 0.000 0.271 582 E C -0.100 176.567 176.600 0.112 0.000 0.923 582 E CA -1.092 55.363 56.400 0.092 0.000 0.790 582 E CB 1.165 30.884 29.700 0.031 0.000 1.155 582 E HN 0.193 nan 8.360 nan 0.000 0.402 583 N N 1.873 120.560 118.700 -0.021 0.000 2.746 583 N HA -0.180 4.559 4.740 -0.002 0.000 0.250 583 N C -0.071 175.278 175.510 -0.269 0.000 1.055 583 N CA 0.547 53.523 53.050 -0.122 0.000 0.699 583 N CB -0.707 37.742 38.487 -0.063 0.000 0.919 583 N HN 0.546 nan 8.380 nan 0.000 0.548 584 K N -0.098 120.044 120.400 -0.430 0.000 2.280 584 K HA -0.019 4.300 4.320 -0.002 0.000 0.202 584 K C 0.710 176.774 176.600 -0.893 0.000 1.047 584 K CA 1.006 56.858 56.287 -0.725 0.000 0.942 584 K CB 0.086 32.306 32.500 -0.467 0.000 0.739 584 K HN 0.398 nan 8.250 nan 0.000 0.457 585 R N -0.258 119.628 120.500 -1.022 0.000 2.700 585 R HA 0.111 4.450 4.340 -0.002 0.000 0.399 585 R C 0.803 176.197 176.300 -1.510 0.000 1.115 585 R CA -0.220 54.746 56.100 -1.890 0.000 1.058 585 R CB 1.161 30.599 30.300 -1.437 0.000 1.389 585 R HN 0.058 nan 8.270 nan 0.000 0.582 586 G N -0.005 108.119 108.800 -1.127 0.000 3.262 586 G HA2 -0.070 3.889 3.960 -0.002 0.000 0.228 586 G HA3 -0.070 3.889 3.960 -0.002 0.000 0.228 586 G C 0.706 174.922 174.900 -1.140 0.000 1.197 586 G CA -0.395 44.246 45.100 -0.765 0.000 0.819 586 G HN 0.320 nan 8.290 nan 0.000 0.531 587 W N 0.522 120.969 121.300 -1.421 0.000 2.275 587 W HA -0.202 4.457 4.660 -0.002 0.000 0.321 587 W C 0.998 176.953 176.519 -0.941 0.000 1.269 587 W CA 0.926 57.306 57.345 -1.607 0.000 1.274 587 W CB -0.875 27.620 29.460 -1.609 0.000 1.141 587 W HN 0.393 nan 8.180 nan 0.000 0.493 588 Y N 0.255 120.521 120.300 -0.058 0.000 2.555 588 Y HA 0.095 4.643 4.550 -0.002 0.000 0.259 588 Y C 2.179 178.128 175.900 0.083 0.000 1.179 588 Y CA 0.445 58.592 58.100 0.079 0.000 1.230 588 Y CB -1.265 37.279 38.460 0.141 0.000 1.146 588 Y HN -0.111 nan 8.280 nan 0.000 0.526 589 T N -4.409 110.217 114.554 0.119 0.000 3.155 589 T HA -0.034 4.315 4.350 -0.002 0.000 0.264 589 T C 1.190 176.011 174.700 0.201 0.000 1.160 589 T CA 1.163 63.366 62.100 0.172 0.000 1.075 589 T CB -0.178 68.767 68.868 0.129 0.000 0.921 589 T HN 0.134 nan 8.240 nan 0.000 0.533 590 S N 0.482 116.311 115.700 0.215 0.000 2.900 590 S HA 0.199 4.668 4.470 -0.002 0.000 0.253 590 S C -0.303 174.589 174.600 0.487 0.000 1.029 590 S CA -0.497 57.873 58.200 0.285 0.000 1.096 590 S CB 0.413 63.732 63.200 0.198 0.000 1.067 590 S HN 0.336 nan 8.310 nan 0.000 0.610 591 D N 2.276 122.942 120.400 0.444 0.000 3.085 591 D HA 0.393 5.032 4.640 -0.002 0.000 0.243 591 D C 1.144 177.569 176.300 0.208 0.000 1.232 591 D CA 0.339 54.600 54.000 0.435 0.000 0.913 591 D CB -0.323 40.706 40.800 0.383 0.000 1.108 591 D HN 0.448 nan 8.370 nan 0.000 0.468 592 G N 1.249 110.233 108.800 0.307 0.000 2.160 592 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.244 592 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.244 592 G C 0.345 175.461 174.900 0.360 0.000 1.022 592 G CA 0.083 45.403 45.100 0.367 0.000 0.741 592 G HN 0.437 nan 8.290 nan 0.000 0.508 593 M N 0.386 120.137 119.600 0.252 0.000 2.233 593 M HA 0.657 5.136 4.480 -0.002 0.000 0.350 593 M C 0.446 176.864 176.300 0.196 0.000 1.176 593 M CA -0.687 54.745 55.300 0.220 0.000 1.150 593 M CB 0.262 32.937 32.600 0.125 0.000 1.530 593 M HN 0.539 nan 8.290 nan 0.000 0.459 594 F N 3.140 123.131 119.950 0.069 0.000 2.579 594 F HA 0.736 5.261 4.527 -0.002 0.000 0.324 594 F C -2.284 173.439 175.800 -0.128 0.000 1.058 594 F CA -1.097 56.896 58.000 -0.012 0.000 0.944 594 F CB 0.866 40.023 39.000 0.261 0.000 1.245 594 F HN 0.462 nan 8.300 nan 0.000 0.477 595 Y N 2.157 122.277 120.300 -0.301 0.000 2.462 595 Y HA 0.650 5.199 4.550 -0.002 0.000 0.346 595 Y C -1.135 174.682 175.900 -0.138 0.000 0.976 595 Y CA -1.123 56.727 58.100 -0.416 0.000 1.044 595 Y CB 2.146 40.264 38.460 -0.569 0.000 1.230 595 Y HN 0.790 nan 8.280 nan 0.000 0.455 596 L N 3.858 125.089 121.223 0.015 0.000 2.349 596 L HA 0.557 4.896 4.340 -0.002 0.000 0.278 596 L C -2.048 174.782 176.870 -0.068 0.000 0.996 596 L CA -0.879 54.073 54.840 0.187 0.000 0.825 596 L CB 0.533 42.750 42.059 0.264 0.000 1.243 596 L HN 0.476 nan 8.230 nan 0.000 0.412 597 Y N 5.489 126.015 120.300 0.377 0.000 2.417 597 Y HA 0.469 5.018 4.550 -0.002 0.000 0.336 597 Y C 0.336 176.418 175.900 0.302 0.000 0.961 597 Y CA -0.543 57.749 58.100 0.321 0.000 1.215 597 Y CB 0.639 39.273 38.460 0.290 0.000 1.120 597 Y HN 0.798 nan 8.280 nan 0.000 0.499 598 N N -0.080 118.798 118.700 0.296 0.000 3.427 598 N HA 0.355 5.094 4.740 -0.002 0.000 0.364 598 N C 1.427 177.059 175.510 0.203 0.000 1.538 598 N CA -0.286 52.914 53.050 0.250 0.000 0.662 598 N CB -0.277 38.300 38.487 0.149 0.000 1.881 598 N HN 0.446 nan 8.380 nan 0.000 0.634 599 G N -1.397 107.492 108.800 0.148 0.000 2.479 599 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 599 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 599 G C -0.010 174.940 174.900 0.082 0.000 1.115 599 G CA 1.120 46.289 45.100 0.114 0.000 0.757 599 G HN 0.718 nan 8.290 nan 0.000 0.560 600 D N 0.297 120.733 120.400 0.060 0.000 2.522 600 D HA 0.248 4.887 4.640 -0.002 0.000 0.218 600 D C 1.474 177.789 176.300 0.025 0.000 1.149 600 D CA -0.560 53.446 54.000 0.010 0.000 0.981 600 D CB 0.362 41.151 40.800 -0.018 0.000 1.041 600 D HN -0.102 nan 8.370 nan 0.000 0.518 601 L N 2.272 123.513 121.223 0.029 0.000 2.353 601 L HA -0.106 4.232 4.340 -0.002 0.000 0.220 601 L C 2.317 179.061 176.870 -0.210 0.000 1.133 601 L CA 1.262 56.153 54.840 0.084 0.000 0.798 601 L CB -0.780 41.377 42.059 0.163 0.000 0.922 601 L HN 0.444 nan 8.230 nan 0.000 0.445 602 S N -2.678 112.693 115.700 -0.548 0.000 2.593 602 S HA -0.096 4.373 4.470 -0.002 0.000 0.217 602 S C 1.974 176.370 174.600 -0.340 0.000 0.966 602 S CA -0.114 57.594 58.200 -0.821 0.000 0.914 602 S CB -0.672 62.060 63.200 -0.780 0.000 0.776 602 S HN 0.512 nan 8.310 nan 0.000 0.523 603 H N 1.432 120.313 119.070 -0.315 0.000 2.289 603 H HA -0.194 4.360 4.556 -0.002 0.000 0.294 603 H C 0.494 175.445 175.328 -0.627 0.000 1.095 603 H CA 2.259 58.022 56.048 -0.476 0.000 1.256 603 H CB -0.392 28.987 29.762 -0.638 0.000 1.359 603 H HN 0.625 nan 8.280 nan 0.000 0.487 604 Y N 0.562 120.744 120.300 -0.195 0.000 2.462 604 Y HA 0.183 4.732 4.550 -0.002 0.000 0.293 604 Y C 1.103 176.993 175.900 -0.017 0.000 1.195 604 Y CA -0.193 57.666 58.100 -0.402 0.000 1.276 604 Y CB 0.414 38.759 38.460 -0.191 0.000 1.082 604 Y HN -0.004 nan 8.280 nan 0.000 0.514 605 S N -1.330 114.430 115.700 0.100 0.000 2.795 605 S HA 0.231 4.700 4.470 -0.002 0.000 0.308 605 S C -0.341 174.373 174.600 0.191 0.000 1.098 605 S CA -0.765 57.580 58.200 0.241 0.000 0.934 605 S CB 0.762 64.121 63.200 0.265 0.000 1.300 605 S HN 0.247 nan 8.310 nan 0.000 0.566 606 D N 0.569 121.131 120.400 0.270 0.000 2.708 606 D HA -0.136 4.503 4.640 -0.002 0.000 0.236 606 D C 0.707 177.130 176.300 0.205 0.000 1.146 606 D CA 1.469 55.603 54.000 0.222 0.000 0.662 606 D CB -1.587 39.285 40.800 0.119 0.000 1.059 606 D HN 1.146 nan 8.370 nan 0.000 0.428 607 G N -1.015 107.992 108.800 0.346 0.000 2.132 607 G HA2 -0.452 3.506 3.960 -0.002 0.000 0.234 607 G HA3 -0.452 3.506 3.960 -0.002 0.000 0.234 607 G C 0.586 175.464 174.900 -0.037 0.000 0.989 607 G CA 0.768 45.968 45.100 0.168 0.000 0.676 607 G HN 0.513 nan 8.290 nan 0.000 0.522 608 Y N -0.270 119.978 120.300 -0.088 0.000 2.070 608 Y HA -0.098 4.451 4.550 -0.002 0.000 0.280 608 Y C 2.585 178.291 175.900 -0.324 0.000 1.148 608 Y CA 2.712 60.685 58.100 -0.213 0.000 1.125 608 Y CB -0.365 37.871 38.460 -0.373 0.000 0.975 608 Y HN 0.355 nan 8.280 nan 0.000 0.492 609 W N 1.058 122.346 121.300 -0.021 0.000 2.342 609 W HA -0.164 4.495 4.660 -0.002 0.000 0.297 609 W C -0.397 175.794 176.519 -0.546 0.000 1.213 609 W CA 1.385 58.586 57.345 -0.241 0.000 1.251 609 W CB -1.433 28.020 29.460 -0.013 0.000 1.136 609 W HN 0.235 nan 8.180 nan 0.000 0.526 610 P HA 0.015 nan 4.420 nan 0.000 0.235 610 P C 1.156 178.207 177.300 -0.414 0.000 1.177 610 P CA 1.778 64.522 63.100 -0.593 0.000 0.785 610 P CB 0.124 31.238 31.700 -0.976 0.000 0.885 611 T N -3.756 110.561 114.554 -0.394 0.000 3.014 611 T HA 0.118 4.467 4.350 -0.002 0.000 0.250 611 T C 0.857 175.206 174.700 -0.585 0.000 1.060 611 T CA -0.158 61.760 62.100 -0.303 0.000 1.040 611 T CB -0.755 68.083 68.868 -0.050 0.000 0.971 611 T HN -0.121 nan 8.240 nan 0.000 0.497 612 V N 3.384 122.804 119.914 -0.823 0.000 2.740 612 V HA 0.258 4.377 4.120 -0.002 0.000 0.303 612 V C 0.171 175.844 176.094 -0.702 0.000 1.054 612 V CA -0.667 60.916 62.300 -1.195 0.000 1.106 612 V CB 0.521 31.569 31.823 -1.293 0.000 0.957 612 V HN 0.534 nan 8.190 nan 0.000 0.486 613 N N 8.328 126.657 118.700 -0.618 0.000 2.399 613 N HA 0.233 4.972 4.740 -0.002 0.000 0.259 613 N C -1.350 174.071 175.510 -0.148 0.000 1.160 613 N CA -1.839 51.049 53.050 -0.271 0.000 0.946 613 N CB 1.387 39.760 38.487 -0.189 0.000 1.156 613 N HN 0.507 nan 8.380 nan 0.000 0.489 614 P HA -0.127 nan 4.420 nan 0.000 0.225 614 P C 0.377 177.733 177.300 0.094 0.000 1.148 614 P CA 1.123 64.160 63.100 -0.104 0.000 0.779 614 P CB 0.024 31.525 31.700 -0.332 0.000 0.780 615 Y N 0.418 120.860 120.300 0.237 0.000 2.511 615 Y HA 0.142 4.691 4.550 -0.002 0.000 0.279 615 Y C 1.393 177.380 175.900 0.145 0.000 1.157 615 Y CA 0.618 58.890 58.100 0.287 0.000 1.300 615 Y CB 0.109 38.666 38.460 0.162 0.000 1.052 615 Y HN -0.094 nan 8.280 nan 0.000 0.529 616 K N 0.207 120.721 120.400 0.189 0.000 3.271 616 K HA 0.225 4.543 4.320 -0.002 0.000 0.192 616 K C -0.691 175.932 176.600 0.039 0.000 1.108 616 K CA -0.317 56.019 56.287 0.081 0.000 0.902 616 K CB 0.440 32.955 32.500 0.025 0.000 0.889 616 K HN -0.036 nan 8.250 nan 0.000 0.520 617 M N 2.961 122.615 119.600 0.089 0.000 2.239 617 M HA 0.097 4.576 4.480 -0.002 0.000 0.348 617 M C -2.136 174.194 176.300 0.050 0.000 1.239 617 M CA -2.738 52.597 55.300 0.058 0.000 1.114 617 M CB -0.659 32.023 32.600 0.136 0.000 1.641 617 M HN 0.072 nan 8.290 nan 0.000 0.453 618 P HA 0.025 nan 4.420 nan 0.000 0.260 618 P C 0.830 178.286 177.300 0.261 0.000 1.185 618 P CA 1.069 64.172 63.100 0.004 0.000 0.763 618 P CB 0.346 31.830 31.700 -0.360 0.000 0.776 619 G N 2.462 111.557 108.800 0.491 0.000 2.241 619 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 619 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 619 G C 0.312 175.461 174.900 0.415 0.000 0.998 619 G CA 0.347 45.841 45.100 0.657 0.000 0.621 619 G HN 0.876 nan 8.290 nan 0.000 0.519 620 T N -0.422 114.281 114.554 0.248 0.000 2.897 620 T HA 0.583 4.932 4.350 -0.002 0.000 0.294 620 T C -0.003 174.741 174.700 0.074 0.000 1.004 620 T CA 0.570 62.746 62.100 0.126 0.000 1.106 620 T CB 1.938 70.857 68.868 0.085 0.000 0.949 620 T HN 0.345 nan 8.240 nan 0.000 0.520 621 T N 4.226 118.794 114.554 0.023 0.000 2.756 621 T HA 0.532 4.881 4.350 -0.002 0.000 0.290 621 T C -0.524 174.268 174.700 0.154 0.000 0.985 621 T CA -0.721 61.467 62.100 0.146 0.000 0.955 621 T CB 0.749 69.763 68.868 0.244 0.000 0.930 621 T HN 0.698 nan 8.240 nan 0.000 0.451 622 E N 1.435 121.712 120.200 0.127 0.000 2.449 622 E HA 0.467 4.816 4.350 -0.002 0.000 0.278 622 E C -0.302 176.374 176.600 0.126 0.000 0.992 622 E CA -0.815 55.638 56.400 0.089 0.000 0.807 622 E CB 1.494 31.048 29.700 -0.244 0.000 1.350 622 E HN 0.636 nan 8.360 nan 0.000 0.462 623 T N -2.217 112.430 114.554 0.155 0.000 2.912 623 T HA 0.282 4.631 4.350 -0.002 0.000 0.280 623 T C 0.500 175.284 174.700 0.139 0.000 0.989 623 T CA -0.630 61.557 62.100 0.144 0.000 0.995 623 T CB 0.728 69.689 68.868 0.155 0.000 1.077 623 T HN 0.452 nan 8.240 nan 0.000 0.531 624 D N -0.334 120.122 120.400 0.093 0.000 2.370 624 D HA 0.227 4.866 4.640 -0.002 0.000 0.230 624 D C 0.760 177.076 176.300 0.025 0.000 1.143 624 D CA -0.518 53.508 54.000 0.043 0.000 0.834 624 D CB -0.770 40.016 40.800 -0.024 0.000 0.944 624 D HN 0.772 nan 8.370 nan 0.000 0.504 625 A N 1.500 124.404 122.820 0.139 0.000 2.483 625 A HA 0.245 4.564 4.320 -0.002 0.000 0.238 625 A C 0.964 178.613 177.584 0.108 0.000 1.070 625 A CA -0.475 51.654 52.037 0.153 0.000 0.770 625 A CB 0.358 19.547 19.000 0.314 0.000 1.008 625 A HN 0.297 nan 8.150 nan 0.000 0.497 626 K N 1.967 122.382 120.400 0.025 0.000 2.295 626 K HA 0.367 4.686 4.320 -0.002 0.000 0.270 626 K C -0.588 175.954 176.600 -0.098 0.000 1.011 626 K CA -0.270 56.008 56.287 -0.015 0.000 0.953 626 K CB 0.623 33.103 32.500 -0.034 0.000 0.956 626 K HN 0.576 nan 8.250 nan 0.000 0.477 627 R N 0.258 120.581 120.500 -0.296 0.000 2.740 627 R HA 0.480 4.819 4.340 -0.002 0.000 0.282 627 R C -0.718 175.261 176.300 -0.535 0.000 0.969 627 R CA -0.938 54.621 56.100 -0.901 0.000 0.918 627 R CB 1.991 30.933 30.300 -2.263 0.000 1.175 627 R HN 0.864 nan 8.270 nan 0.000 0.464 628 A N 1.148 123.751 122.820 -0.361 0.000 2.306 628 A HA 0.289 4.607 4.320 -0.002 0.000 0.314 628 A C 0.261 177.961 177.584 0.192 0.000 1.164 628 A CA -0.486 51.533 52.037 -0.030 0.000 0.822 628 A CB 0.427 19.426 19.000 -0.002 0.000 1.130 628 A HN 0.623 nan 8.150 nan 0.000 0.496 629 D N 1.290 121.826 120.400 0.226 0.000 2.218 629 D HA -0.128 4.511 4.640 -0.002 0.000 0.204 629 D C 2.106 178.480 176.300 0.123 0.000 0.976 629 D CA 1.924 56.020 54.000 0.160 0.000 0.853 629 D CB -0.067 40.758 40.800 0.041 0.000 0.939 629 D HN 0.639 nan 8.370 nan 0.000 0.481 630 S N -0.069 115.747 115.700 0.193 0.000 2.515 630 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 630 S C 0.648 175.427 174.600 0.297 0.000 0.987 630 S CA -0.116 58.243 58.200 0.265 0.000 0.936 630 S CB -0.002 63.294 63.200 0.160 0.000 0.766 630 S HN -0.046 nan 8.310 nan 0.000 0.528 631 D N 2.671 123.241 120.400 0.283 0.000 2.378 631 D HA 0.381 5.020 4.640 -0.002 0.000 0.238 631 D C 0.661 177.189 176.300 0.381 0.000 1.180 631 D CA 0.815 54.979 54.000 0.274 0.000 0.895 631 D CB 0.930 41.852 40.800 0.205 0.000 1.192 631 D HN 0.529 nan 8.370 nan 0.000 0.438 632 T N -2.618 112.065 114.554 0.215 0.000 2.907 632 T HA 0.695 5.044 4.350 -0.002 0.000 0.290 632 T C 0.558 175.200 174.700 -0.097 0.000 1.066 632 T CA -1.004 61.105 62.100 0.015 0.000 1.012 632 T CB 1.307 70.138 68.868 -0.061 0.000 1.184 632 T HN 0.264 nan 8.240 nan 0.000 0.522 633 G N 0.722 109.254 108.800 -0.446 0.000 2.664 633 G HA2 0.510 4.468 3.960 -0.002 0.000 0.242 633 G HA3 0.510 4.468 3.960 -0.002 0.000 0.242 633 G C -0.647 174.227 174.900 -0.044 0.000 1.225 633 G CA -0.436 44.459 45.100 -0.343 0.000 0.849 633 G HN 0.733 nan 8.290 nan 0.000 0.581 634 K N -0.987 119.438 120.400 0.042 0.000 2.533 634 K HA 0.475 4.794 4.320 -0.002 0.000 0.272 634 K C -0.195 176.540 176.600 0.225 0.000 0.985 634 K CA -0.709 55.664 56.287 0.143 0.000 0.876 634 K CB 1.829 34.468 32.500 0.232 0.000 1.452 634 K HN 0.535 nan 8.250 nan 0.000 0.439 635 V N -1.323 118.757 119.914 0.277 0.000 3.134 635 V HA 0.532 4.651 4.120 -0.002 0.000 0.313 635 V C 0.058 176.431 176.094 0.466 0.000 1.069 635 V CA -1.088 61.447 62.300 0.391 0.000 1.048 635 V CB 1.058 33.012 31.823 0.219 0.000 1.119 635 V HN 0.621 nan 8.190 nan 0.000 0.461 636 L N 2.814 124.225 121.223 0.315 0.000 2.350 636 L HA 0.525 4.864 4.340 -0.002 0.000 0.275 636 L C -1.737 175.161 176.870 0.046 0.000 1.099 636 L CA -1.373 53.486 54.840 0.031 0.000 0.808 636 L CB 1.271 43.059 42.059 -0.451 0.000 1.149 636 L HN 0.485 nan 8.230 nan 0.000 0.442 637 P HA -0.070 nan 4.420 nan 0.000 0.218 637 P C -0.211 177.108 177.300 0.033 0.000 1.149 637 P CA 0.803 63.927 63.100 0.039 0.000 0.817 637 P CB 0.247 31.963 31.700 0.026 0.000 0.785 638 S N -1.488 114.227 115.700 0.024 0.000 2.578 638 S HA 0.570 5.039 4.470 -0.002 0.000 0.283 638 S C 0.900 175.528 174.600 0.047 0.000 1.195 638 S CA -0.297 57.934 58.200 0.052 0.000 1.050 638 S CB 0.882 64.139 63.200 0.097 0.000 1.012 638 S HN 0.005 nan 8.310 nan 0.000 0.511 639 A N 3.400 126.263 122.820 0.072 0.000 2.348 639 A HA 0.333 4.652 4.320 -0.002 0.000 0.224 639 A C 0.369 177.995 177.584 0.069 0.000 1.227 639 A CA -0.242 51.827 52.037 0.053 0.000 0.885 639 A CB -0.290 18.735 19.000 0.042 0.000 0.933 639 A HN 0.737 nan 8.150 nan 0.000 0.506 640 F N 1.756 121.668 119.950 -0.063 0.000 2.661 640 F HA 0.430 4.956 4.527 -0.002 0.000 0.356 640 F C -0.507 175.258 175.800 -0.057 0.000 1.244 640 F CA -0.308 57.627 58.000 -0.108 0.000 1.290 640 F CB 0.054 38.961 39.000 -0.156 0.000 1.677 640 F HN -0.088 nan 8.300 nan 0.000 0.649 641 V N 2.517 122.318 119.914 -0.188 0.000 2.668 641 V HA 0.887 5.006 4.120 -0.002 0.000 0.304 641 V C -0.029 176.001 176.094 -0.106 0.000 1.071 641 V CA -0.471 61.766 62.300 -0.106 0.000 0.894 641 V CB 1.268 33.088 31.823 -0.004 0.000 1.008 641 V HN 0.654 nan 8.190 nan 0.000 0.425 642 G N 2.370 111.122 108.800 -0.079 0.000 2.368 642 G HA2 0.574 4.533 3.960 -0.002 0.000 0.293 642 G HA3 0.574 4.533 3.960 -0.002 0.000 0.293 642 G C -1.250 173.672 174.900 0.038 0.000 1.467 642 G CA -0.423 44.711 45.100 0.056 0.000 0.804 642 G HN 0.517 nan 8.290 nan 0.000 0.535 643 T N 0.285 114.837 114.554 -0.002 0.000 2.824 643 T HA 0.634 4.982 4.350 -0.002 0.000 0.282 643 T C -0.313 174.261 174.700 -0.209 0.000 0.993 643 T CA -0.383 61.666 62.100 -0.085 0.000 0.967 643 T CB 1.616 70.422 68.868 -0.103 0.000 0.960 643 T HN 0.729 nan 8.240 nan 0.000 0.441 644 S N 2.673 118.306 115.700 -0.111 0.000 2.448 644 S HA 0.410 4.879 4.470 -0.002 0.000 0.320 644 S C -0.340 174.211 174.600 -0.081 0.000 1.071 644 S CA -0.812 57.313 58.200 -0.125 0.000 1.113 644 S CB 0.102 63.279 63.200 -0.040 0.000 0.972 644 S HN 0.626 nan 8.310 nan 0.000 0.465 645 K N 4.793 125.123 120.400 -0.117 0.000 2.211 645 K HA 0.328 4.647 4.320 -0.002 0.000 0.275 645 K C 0.527 177.111 176.600 -0.026 0.000 1.024 645 K CA -0.708 55.540 56.287 -0.065 0.000 0.887 645 K CB 1.060 33.503 32.500 -0.095 0.000 1.084 645 K HN 0.589 nan 8.250 nan 0.000 0.463 646 L N 3.737 124.968 121.223 0.012 0.000 2.130 646 L HA 0.156 4.495 4.340 -0.002 0.000 0.200 646 L C -0.194 176.686 176.870 0.017 0.000 1.075 646 L CA 1.715 56.572 54.840 0.029 0.000 0.768 646 L CB -0.047 42.050 42.059 0.064 0.000 0.933 646 L HN 0.961 nan 8.230 nan 0.000 0.451 647 D N -3.762 116.649 120.400 0.018 0.000 2.895 647 D HA 0.167 4.806 4.640 -0.002 0.000 0.320 647 D C 0.071 176.379 176.300 0.013 0.000 1.249 647 D CA -0.316 53.692 54.000 0.014 0.000 0.997 647 D CB -0.309 40.502 40.800 0.018 0.000 1.430 647 D HN -0.144 nan 8.370 nan 0.000 0.558 648 D N -0.857 119.554 120.400 0.017 0.000 2.378 648 D HA 0.106 4.745 4.640 -0.002 0.000 0.222 648 D C 0.963 177.263 176.300 0.000 0.000 0.980 648 D CA 1.129 55.145 54.000 0.026 0.000 0.907 648 D CB 0.222 41.047 40.800 0.041 0.000 0.899 648 D HN 0.459 nan 8.370 nan 0.000 0.527 649 A N -0.254 122.563 122.820 -0.005 0.000 2.427 649 A HA 0.117 4.436 4.320 -0.002 0.000 0.225 649 A C 0.449 178.036 177.584 0.006 0.000 1.257 649 A CA -0.262 51.762 52.037 -0.021 0.000 0.985 649 A CB 0.689 19.669 19.000 -0.033 0.000 1.136 649 A HN -0.037 nan 8.150 nan 0.000 0.538 650 N N 0.244 118.958 118.700 0.025 0.000 2.352 650 N HA 0.664 5.403 4.740 -0.002 0.000 0.291 650 N C -0.936 174.606 175.510 0.053 0.000 1.040 650 N CA 0.298 53.379 53.050 0.050 0.000 0.864 650 N CB 2.180 40.708 38.487 0.069 0.000 1.440 650 N HN 0.354 nan 8.380 nan 0.000 0.483 651 A N 0.976 123.833 122.820 0.061 0.000 2.612 651 A HA 0.786 5.105 4.320 -0.002 0.000 0.293 651 A C -1.076 176.537 177.584 0.048 0.000 1.075 651 A CA -0.527 51.536 52.037 0.044 0.000 0.680 651 A CB 1.578 20.584 19.000 0.010 0.000 1.279 651 A HN 0.385 nan 8.150 nan 0.000 0.411 652 T N 0.416 114.981 114.554 0.019 0.000 2.893 652 T HA 0.818 5.167 4.350 -0.002 0.000 0.293 652 T C -0.328 174.331 174.700 -0.068 0.000 1.027 652 T CA 0.209 62.271 62.100 -0.064 0.000 0.988 652 T CB 1.733 70.601 68.868 0.000 0.000 1.043 652 T HN 1.840 nan 8.240 nan 0.000 0.461 653 A N 1.473 124.240 122.820 -0.087 0.000 2.556 653 A HA 0.948 5.267 4.320 -0.002 0.000 0.294 653 A C -0.496 177.171 177.584 0.138 0.000 1.091 653 A CA -0.801 51.270 52.037 0.057 0.000 0.704 653 A CB 2.271 21.356 19.000 0.142 0.000 1.300 653 A HN 0.761 nan 8.150 nan 0.000 0.406 654 T N 0.443 115.089 114.554 0.153 0.000 2.868 654 T HA 0.679 5.028 4.350 -0.002 0.000 0.306 654 T C -1.496 173.363 174.700 0.264 0.000 1.224 654 T CA -0.367 61.841 62.100 0.180 0.000 1.012 654 T CB 1.196 70.077 68.868 0.022 0.000 1.221 654 T HN 1.045 nan 8.240 nan 0.000 0.499 655 M N 3.655 123.477 119.600 0.371 0.000 2.182 655 M HA 0.367 4.845 4.480 -0.002 0.000 0.266 655 M C -1.612 174.945 176.300 0.428 0.000 0.989 655 M CA -0.596 54.932 55.300 0.380 0.000 1.003 655 M CB 1.510 34.426 32.600 0.527 0.000 1.812 655 M HN 0.581 nan 8.290 nan 0.000 0.472 656 D N 4.666 125.314 120.400 0.413 0.000 2.498 656 D HA 0.111 4.750 4.640 -0.002 0.000 0.229 656 D C -1.167 175.344 176.300 0.352 0.000 1.188 656 D CA 0.188 54.455 54.000 0.445 0.000 1.028 656 D CB -0.195 40.867 40.800 0.438 0.000 1.087 656 D HN 0.418 nan 8.370 nan 0.000 0.510 657 F N 2.384 122.479 119.950 0.241 0.000 2.443 657 F HA 0.372 4.898 4.527 -0.002 0.000 0.353 657 F C -0.053 175.856 175.800 0.182 0.000 1.101 657 F CA -0.017 58.105 58.000 0.203 0.000 1.226 657 F CB 0.978 40.133 39.000 0.259 0.000 1.140 657 F HN 0.007 nan 8.300 nan 0.000 0.557 658 T N 6.354 120.445 114.554 -0.771 0.000 2.921 658 T HA 0.240 4.589 4.350 -0.002 0.000 0.297 658 T C -0.567 173.547 174.700 -0.976 0.000 1.013 658 T CA -0.999 60.726 62.100 -0.625 0.000 0.990 658 T CB 1.083 69.814 68.868 -0.230 0.000 1.023 658 T HN 0.694 nan 8.240 nan 0.000 0.447 659 N N 2.224 120.530 118.700 -0.657 0.000 2.347 659 N HA 0.063 4.801 4.740 -0.002 0.000 0.253 659 N C 1.765 177.303 175.510 0.047 0.000 1.274 659 N CA -0.907 52.030 53.050 -0.189 0.000 0.941 659 N CB 0.397 38.976 38.487 0.153 0.000 1.200 659 N HN 0.868 nan 8.380 nan 0.000 0.514 660 W N 1.118 122.537 121.300 0.198 0.000 2.325 660 W HA -0.202 4.456 4.660 -0.002 0.000 0.299 660 W C 0.348 176.938 176.519 0.118 0.000 1.215 660 W CA 1.607 59.069 57.345 0.195 0.000 1.244 660 W CB -1.221 28.379 29.460 0.233 0.000 1.140 660 W HN 0.791 nan 8.180 nan 0.000 0.523 661 N N 0.616 118.694 118.700 -1.036 0.000 2.273 661 N HA 0.103 4.842 4.740 -0.002 0.000 0.231 661 N C -0.112 175.122 175.510 -0.460 0.000 1.134 661 N CA -0.072 52.415 53.050 -0.938 0.000 0.856 661 N CB -0.189 37.338 38.487 -1.601 0.000 1.068 661 N HN -0.120 nan 8.380 nan 0.000 0.510 662 Q N 0.324 119.948 119.800 -0.293 0.000 2.435 662 Q HA -0.169 4.170 4.340 -0.002 0.000 0.312 662 Q C 0.307 176.207 176.000 -0.166 0.000 1.333 662 Q CA 1.488 57.183 55.803 -0.180 0.000 0.883 662 Q CB -2.279 26.386 28.738 -0.121 0.000 1.170 662 Q HN 0.760 nan 8.270 nan 0.000 0.443 663 T N -3.863 110.585 114.554 -0.178 0.000 3.004 663 T HA 0.492 4.841 4.350 -0.002 0.000 0.266 663 T C 0.280 174.949 174.700 -0.052 0.000 0.986 663 T CA 0.075 62.107 62.100 -0.114 0.000 0.902 663 T CB 0.543 69.334 68.868 -0.128 0.000 1.118 663 T HN 0.327 nan 8.240 nan 0.000 0.522 664 L N 1.876 123.071 121.223 -0.045 0.000 2.472 664 L HA 0.751 5.090 4.340 -0.002 0.000 0.260 664 L C -1.196 175.676 176.870 0.003 0.000 0.963 664 L CA -0.377 54.477 54.840 0.024 0.000 0.829 664 L CB 2.326 44.456 42.059 0.119 0.000 1.348 664 L HN 0.345 nan 8.230 nan 0.000 0.408 665 T N 1.245 115.828 114.554 0.049 0.000 2.887 665 T HA 0.990 5.339 4.350 -0.002 0.000 0.292 665 T C -0.774 174.020 174.700 0.157 0.000 1.087 665 T CA -0.261 61.882 62.100 0.071 0.000 1.009 665 T CB 2.093 70.973 68.868 0.020 0.000 1.203 665 T HN 1.295 nan 8.240 nan 0.000 0.518 666 A N 1.048 124.011 122.820 0.238 0.000 2.585 666 A HA 0.540 4.859 4.320 -0.002 0.000 0.299 666 A C -1.696 176.067 177.584 0.299 0.000 1.047 666 A CA -0.893 51.250 52.037 0.177 0.000 0.723 666 A CB 0.553 19.698 19.000 0.240 0.000 1.275 666 A HN 0.940 nan 8.150 nan 0.000 0.408 667 H N 1.981 121.018 119.070 -0.055 0.000 2.820 667 H HA 0.369 4.924 4.556 -0.002 0.000 0.278 667 H C -0.238 175.052 175.328 -0.064 0.000 1.142 667 H CA 0.198 56.193 56.048 -0.089 0.000 1.346 667 H CB 0.477 29.967 29.762 -0.453 0.000 1.438 667 H HN 0.477 nan 8.280 nan 0.000 0.473 668 K N 2.117 122.588 120.400 0.119 0.000 2.183 668 K HA 0.544 4.863 4.320 -0.002 0.000 0.274 668 K C -0.255 176.050 176.600 -0.491 0.000 1.009 668 K CA -0.475 55.690 56.287 -0.204 0.000 0.888 668 K CB 1.475 33.912 32.500 -0.105 0.000 1.078 668 K HN 0.368 nan 8.250 nan 0.000 0.459 669 S N 1.597 116.861 115.700 -0.727 0.000 2.569 669 S HA 0.535 5.004 4.470 -0.002 0.000 0.280 669 S C -1.379 172.662 174.600 -0.933 0.000 1.111 669 S CA -0.948 56.877 58.200 -0.625 0.000 0.887 669 S CB 1.251 64.352 63.200 -0.165 0.000 1.095 669 S HN 0.448 nan 8.310 nan 0.000 0.476 670 W N 1.482 122.518 121.300 -0.439 0.000 2.883 670 W HA 0.511 5.170 4.660 -0.002 0.000 0.335 670 W C -1.933 174.145 176.519 -0.734 0.000 1.083 670 W CA -0.762 56.318 57.345 -0.442 0.000 1.233 670 W CB 1.370 30.638 29.460 -0.320 0.000 1.412 670 W HN 0.521 nan 8.180 nan 0.000 0.490 671 F N 2.410 122.403 119.950 0.071 0.000 2.430 671 F HA 0.388 4.914 4.527 -0.002 0.000 0.362 671 F C 0.264 176.073 175.800 0.015 0.000 1.103 671 F CA -0.780 57.262 58.000 0.071 0.000 1.045 671 F CB 0.909 39.953 39.000 0.072 0.000 1.276 671 F HN -0.072 nan 8.300 nan 0.000 0.444 672 M N 4.998 124.648 119.600 0.083 0.000 2.193 672 M HA 0.298 4.777 4.480 -0.002 0.000 0.342 672 M C -0.437 175.905 176.300 0.071 0.000 1.413 672 M CA 0.224 55.532 55.300 0.013 0.000 1.191 672 M CB 0.439 33.039 32.600 -0.001 0.000 1.633 672 M HN 0.489 nan 8.290 nan 0.000 0.458 673 L N 4.391 125.656 121.223 0.070 0.000 2.825 673 L HA 0.290 4.628 4.340 -0.002 0.000 0.236 673 L C 0.904 177.804 176.870 0.049 0.000 1.301 673 L CA -0.187 54.694 54.840 0.069 0.000 0.977 673 L CB -0.091 42.013 42.059 0.075 0.000 1.300 673 L HN 0.859 nan 8.230 nan 0.000 0.486 674 K N 1.279 121.704 120.400 0.041 0.000 10.392 674 K HA -0.310 4.009 4.320 -0.002 0.000 0.519 674 K C 0.606 177.259 176.600 0.087 0.000 0.376 674 K CA 2.538 58.839 56.287 0.024 0.000 1.951 674 K CB -0.750 31.752 32.500 0.004 0.000 0.744 674 K HN 0.710 nan 8.250 nan 0.000 1.160 675 D N 0.808 121.292 120.400 0.140 0.000 2.501 675 D HA 0.204 4.843 4.640 -0.002 0.000 0.224 675 D C -0.295 176.122 176.300 0.196 0.000 1.202 675 D CA 0.020 54.188 54.000 0.280 0.000 0.829 675 D CB 0.289 41.187 40.800 0.163 0.000 1.023 675 D HN 0.569 nan 8.370 nan 0.000 0.499 676 K N -0.888 119.590 120.400 0.130 0.000 2.642 676 K HA 0.565 4.884 4.320 -0.002 0.000 0.290 676 K C -1.843 174.750 176.600 -0.011 0.000 1.006 676 K CA -0.963 55.327 56.287 0.003 0.000 0.869 676 K CB 0.850 33.368 32.500 0.030 0.000 1.499 676 K HN -0.110 nan 8.250 nan 0.000 0.403 677 I N 1.125 121.666 120.570 -0.049 0.000 2.499 677 I HA 0.451 4.620 4.170 -0.002 0.000 0.288 677 I C -0.749 175.465 176.117 0.161 0.000 1.048 677 I CA -0.464 60.783 61.300 -0.088 0.000 1.062 677 I CB 2.052 39.736 38.000 -0.526 0.000 1.238 677 I HN 0.846 nan 8.210 nan 0.000 0.426 678 A N 5.805 128.766 122.820 0.234 0.000 2.301 678 A HA 0.811 5.130 4.320 -0.002 0.000 0.312 678 A C -1.152 176.627 177.584 0.324 0.000 1.182 678 A CA -0.187 52.089 52.037 0.398 0.000 0.826 678 A CB 0.189 19.445 19.000 0.426 0.000 1.134 678 A HN 0.454 nan 8.150 nan 0.000 0.501 679 F N 2.213 122.153 119.950 -0.017 0.000 2.375 679 F HA 0.498 5.024 4.527 -0.002 0.000 0.361 679 F C -0.095 175.670 175.800 -0.058 0.000 1.117 679 F CA -0.407 57.485 58.000 -0.181 0.000 1.037 679 F CB 1.401 40.031 39.000 -0.616 0.000 1.192 679 F HN 0.322 nan 8.300 nan 0.000 0.452 680 L N 2.912 124.193 121.223 0.096 0.000 2.346 680 L HA 0.875 5.214 4.340 -0.002 0.000 0.276 680 L C 0.136 176.687 176.870 -0.532 0.000 1.006 680 L CA -0.840 53.946 54.840 -0.090 0.000 0.817 680 L CB 2.190 44.283 42.059 0.057 0.000 1.272 680 L HN 0.715 nan 8.230 nan 0.000 0.421 681 G N 0.839 108.945 108.800 -1.157 0.000 2.687 681 G HA2 0.649 4.608 3.960 -0.002 0.000 0.301 681 G HA3 0.649 4.608 3.960 -0.002 0.000 0.301 681 G C -1.003 173.515 174.900 -0.637 0.000 1.416 681 G CA -0.255 44.134 45.100 -1.185 0.000 1.005 681 G HN 0.613 nan 8.290 nan 0.000 0.509 682 S N 0.463 115.950 115.700 -0.355 0.000 2.685 682 S HA 0.579 5.048 4.470 -0.002 0.000 0.282 682 S C 0.337 174.742 174.600 -0.324 0.000 1.159 682 S CA -0.285 57.746 58.200 -0.282 0.000 0.833 682 S CB 1.452 64.525 63.200 -0.212 0.000 1.151 682 S HN 1.251 nan 8.310 nan 0.000 0.485 683 N N -0.362 118.146 118.700 -0.320 0.000 2.725 683 N HA -0.147 4.592 4.740 -0.002 0.000 0.249 683 N C -0.954 174.400 175.510 -0.259 0.000 1.103 683 N CA 0.310 53.139 53.050 -0.367 0.000 0.707 683 N CB -1.155 36.880 38.487 -0.752 0.000 1.043 683 N HN 0.688 nan 8.380 nan 0.000 0.553 684 I N 1.798 122.251 120.570 -0.195 0.000 2.505 684 I HA 0.000 4.169 4.170 -0.002 0.000 0.287 684 I C 0.455 176.526 176.117 -0.077 0.000 1.104 684 I CA 0.636 61.858 61.300 -0.131 0.000 1.387 684 I CB 0.714 38.571 38.000 -0.238 0.000 1.404 684 I HN 0.163 nan 8.210 nan 0.000 0.528 685 Q N 5.247 125.025 119.800 -0.038 0.000 2.375 685 Q HA 0.471 4.810 4.340 -0.002 0.000 0.271 685 Q C -0.822 175.185 176.000 0.012 0.000 1.074 685 Q CA -0.984 54.806 55.803 -0.021 0.000 0.808 685 Q CB 2.699 31.413 28.738 -0.041 0.000 1.327 685 Q HN 0.467 nan 8.270 nan 0.000 0.441 686 N N 0.085 118.795 118.700 0.016 0.000 2.430 686 N HA 0.209 4.948 4.740 -0.002 0.000 0.290 686 N C -0.513 175.001 175.510 0.007 0.000 1.063 686 N CA -0.325 52.740 53.050 0.025 0.000 0.883 686 N CB 1.722 40.241 38.487 0.053 0.000 1.465 686 N HN 0.646 nan 8.380 nan 0.000 0.493 687 T N -1.004 113.546 114.554 -0.007 0.000 3.069 687 T HA 0.181 4.530 4.350 -0.002 0.000 0.252 687 T C 0.850 175.541 174.700 -0.015 0.000 1.053 687 T CA 0.006 62.097 62.100 -0.015 0.000 0.964 687 T CB -0.292 68.560 68.868 -0.027 0.000 1.005 687 T HN 0.413 nan 8.240 nan 0.000 0.532 688 S N 1.551 117.245 115.700 -0.009 0.000 2.713 688 S HA 0.407 4.876 4.470 -0.002 0.000 0.277 688 S C 1.145 175.749 174.600 0.007 0.000 1.168 688 S CA 0.037 58.233 58.200 -0.006 0.000 0.994 688 S CB 1.027 64.224 63.200 -0.004 0.000 1.054 688 S HN 0.367 nan 8.310 nan 0.000 0.555 689 T N -2.316 112.243 114.554 0.009 0.000 3.105 689 T HA 0.256 4.604 4.350 -0.002 0.000 0.253 689 T C -0.230 174.481 174.700 0.017 0.000 1.047 689 T CA -0.419 61.688 62.100 0.011 0.000 0.944 689 T CB -0.512 68.360 68.868 0.007 0.000 1.016 689 T HN 0.526 nan 8.240 nan 0.000 0.544 690 D N 3.293 123.709 120.400 0.027 0.000 2.283 690 D HA 0.266 4.905 4.640 -0.002 0.000 0.248 690 D C 0.454 176.777 176.300 0.039 0.000 1.072 690 D CA -0.004 54.018 54.000 0.036 0.000 0.929 690 D CB 1.622 42.458 40.800 0.060 0.000 1.182 690 D HN 0.400 nan 8.370 nan 0.000 0.433 691 T N -1.858 112.715 114.554 0.032 0.000 2.897 691 T HA 0.565 4.914 4.350 -0.002 0.000 0.294 691 T C -0.097 174.637 174.700 0.058 0.000 1.004 691 T CA -0.880 61.241 62.100 0.034 0.000 1.106 691 T CB 1.324 70.199 68.868 0.010 0.000 0.949 691 T HN 0.377 nan 8.240 nan 0.000 0.520 692 A N 1.755 124.623 122.820 0.080 0.000 2.340 692 A HA 0.984 5.303 4.320 -0.002 0.000 0.331 692 A C -0.053 177.594 177.584 0.105 0.000 1.140 692 A CA -0.570 51.546 52.037 0.132 0.000 0.801 692 A CB 1.141 20.254 19.000 0.189 0.000 1.234 692 A HN 1.815 nan 8.150 nan 0.000 0.469 693 A N 0.332 123.226 122.820 0.124 0.000 2.586 693 A HA 0.739 5.057 4.320 -0.002 0.000 0.291 693 A C -0.612 177.017 177.584 0.074 0.000 1.062 693 A CA -0.392 51.608 52.037 -0.063 0.000 0.666 693 A CB 0.687 19.619 19.000 -0.114 0.000 1.281 693 A HN 0.955 nan 8.150 nan 0.000 0.421 694 T N 1.775 116.324 114.554 -0.008 0.000 2.779 694 T HA 0.562 4.911 4.350 -0.002 0.000 0.280 694 T C -0.269 174.417 174.700 -0.022 0.000 0.987 694 T CA -0.035 62.120 62.100 0.092 0.000 0.966 694 T CB 1.179 70.137 68.868 0.151 0.000 0.933 694 T HN 0.595 nan 8.240 nan 0.000 0.442 695 T N 4.345 118.904 114.554 0.008 0.000 2.723 695 T HA 0.259 4.608 4.350 -0.002 0.000 0.297 695 T C 1.705 176.398 174.700 -0.013 0.000 0.925 695 T CA -0.320 61.772 62.100 -0.014 0.000 1.030 695 T CB 0.065 68.945 68.868 0.020 0.000 0.905 695 T HN 0.469 nan 8.240 nan 0.000 0.502 696 I N 1.582 122.061 120.570 -0.151 0.000 2.315 696 I HA 0.003 4.172 4.170 -0.002 0.000 0.248 696 I C 0.946 176.964 176.117 -0.164 0.000 1.117 696 I CA 1.088 62.189 61.300 -0.332 0.000 1.404 696 I CB 0.245 37.806 38.000 -0.733 0.000 1.071 696 I HN 0.535 nan 8.210 nan 0.000 0.419 697 D N -0.866 119.464 120.400 -0.116 0.000 2.728 697 D HA 0.181 4.819 4.640 -0.002 0.000 0.249 697 D C -1.412 174.883 176.300 -0.007 0.000 1.225 697 D CA -0.417 53.601 54.000 0.030 0.000 0.748 697 D CB 1.422 42.248 40.800 0.043 0.000 1.326 697 D HN -0.079 nan 8.370 nan 0.000 0.426 698 Q N 2.428 122.253 119.800 0.041 0.000 3.147 698 Q HA 0.334 4.673 4.340 -0.002 0.000 0.224 698 Q C -1.382 174.757 176.000 0.233 0.000 0.901 698 Q CA -0.642 55.214 55.803 0.089 0.000 0.729 698 Q CB 1.068 29.809 28.738 0.006 0.000 1.363 698 Q HN 0.202 nan 8.270 nan 0.000 0.467 699 R N 2.113 122.743 120.500 0.217 0.000 2.265 699 R HA 0.277 4.616 4.340 -0.002 0.000 0.319 699 R C -0.911 175.471 176.300 0.137 0.000 1.006 699 R CA -0.311 55.946 56.100 0.262 0.000 0.880 699 R CB 0.937 31.301 30.300 0.105 0.000 1.077 699 R HN 0.286 nan 8.270 nan 0.000 0.454 700 K N 5.112 125.473 120.400 -0.065 0.000 2.349 700 K HA 0.181 4.500 4.320 -0.002 0.000 0.288 700 K C -0.607 175.752 176.600 -0.402 0.000 1.058 700 K CA -0.225 55.561 56.287 -0.834 0.000 0.953 700 K CB 0.376 32.201 32.500 -1.124 0.000 0.997 700 K HN 0.512 nan 8.250 nan 0.000 0.477 701 L N 3.136 124.140 121.223 -0.366 0.000 2.439 701 L HA 0.323 4.662 4.340 -0.002 0.000 0.259 701 L C 0.136 176.879 176.870 -0.212 0.000 1.129 701 L CA -0.620 54.113 54.840 -0.179 0.000 0.803 701 L CB 1.003 43.004 42.059 -0.097 0.000 1.161 701 L HN 0.634 nan 8.230 nan 0.000 0.462 702 E N -0.355 119.734 120.200 -0.185 0.000 2.145 702 E HA 0.135 4.484 4.350 -0.002 0.000 0.270 702 E C 0.363 176.882 176.600 -0.136 0.000 0.906 702 E CA -0.251 56.052 56.400 -0.163 0.000 0.761 702 E CB 1.708 31.307 29.700 -0.168 0.000 1.116 702 E HN 0.688 nan 8.360 nan 0.000 0.408 703 S N 1.432 117.071 115.700 -0.102 0.000 2.419 703 S HA -0.156 4.313 4.470 -0.002 0.000 0.233 703 S C 1.640 176.197 174.600 -0.072 0.000 1.016 703 S CA 1.061 59.215 58.200 -0.077 0.000 0.974 703 S CB 0.051 63.218 63.200 -0.056 0.000 0.786 703 S HN 0.282 nan 8.310 nan 0.000 0.492 704 S N 2.160 117.815 115.700 -0.075 0.000 2.395 704 S HA 0.126 4.595 4.470 -0.002 0.000 0.225 704 S C 0.712 175.260 174.600 -0.086 0.000 1.027 704 S CA 0.285 58.446 58.200 -0.064 0.000 0.965 704 S CB -0.309 62.862 63.200 -0.048 0.000 0.812 704 S HN 0.649 nan 8.310 nan 0.000 0.482 705 N N 2.373 120.993 118.700 -0.132 0.000 3.012 705 N HA 0.226 4.964 4.740 -0.002 0.000 0.270 705 N C -2.971 172.377 175.510 -0.271 0.000 1.469 705 N CA -1.064 51.876 53.050 -0.185 0.000 0.928 705 N CB 1.286 39.643 38.487 -0.216 0.000 1.219 705 N HN 0.294 nan 8.380 nan 0.000 0.492 706 P HA 0.018 nan 4.420 nan 0.000 0.272 706 P C -0.999 176.202 177.300 -0.165 0.000 1.230 706 P CA 0.199 63.206 63.100 -0.154 0.000 0.788 706 P CB 0.835 32.493 31.700 -0.070 0.000 0.949 707 Y N 0.381 120.642 120.300 -0.066 0.000 2.361 707 Y HA 0.380 4.929 4.550 -0.002 0.000 0.332 707 Y C 1.162 177.016 175.900 -0.077 0.000 1.101 707 Y CA -0.281 57.773 58.100 -0.076 0.000 1.137 707 Y CB 1.478 39.877 38.460 -0.101 0.000 1.207 707 Y HN 0.267 nan 8.280 nan 0.000 0.463 708 K N 2.216 122.698 120.400 0.137 0.000 2.240 708 K HA 0.602 4.921 4.320 -0.002 0.000 0.271 708 K C -1.636 174.902 176.600 -0.103 0.000 1.018 708 K CA -0.438 55.831 56.287 -0.029 0.000 0.874 708 K CB 0.668 33.159 32.500 -0.015 0.000 1.098 708 K HN 0.479 nan 8.250 nan 0.000 0.458 709 V N 5.543 125.332 119.914 -0.208 0.000 2.439 709 V HA 0.327 4.445 4.120 -0.002 0.000 0.282 709 V C -0.894 175.027 176.094 -0.287 0.000 1.039 709 V CA -0.544 61.649 62.300 -0.179 0.000 0.913 709 V CB 0.483 32.217 31.823 -0.148 0.000 0.983 709 V HN 0.631 nan 8.190 nan 0.000 0.460 710 Y N 2.583 122.887 120.300 0.007 0.000 2.409 710 Y HA 0.695 5.243 4.550 -0.002 0.000 0.343 710 Y C -0.146 175.758 175.900 0.007 0.000 0.973 710 Y CA -0.977 57.150 58.100 0.046 0.000 1.064 710 Y CB 2.243 40.785 38.460 0.138 0.000 1.207 710 Y HN 0.331 nan 8.280 nan 0.000 0.452 711 V N 3.467 123.461 119.914 0.134 0.000 2.483 711 V HA 0.278 4.396 4.120 -0.002 0.000 0.297 711 V C -0.443 175.730 176.094 0.132 0.000 1.027 711 V CA -1.304 61.023 62.300 0.045 0.000 0.855 711 V CB 1.357 33.085 31.823 -0.158 0.000 0.995 711 V HN 0.949 nan 8.190 nan 0.000 0.424 712 N N 3.310 122.107 118.700 0.163 0.000 2.725 712 N HA -0.208 4.531 4.740 -0.002 0.000 0.249 712 N C 0.485 176.081 175.510 0.143 0.000 1.103 712 N CA 1.394 54.535 53.050 0.152 0.000 0.707 712 N CB -0.961 37.597 38.487 0.117 0.000 1.043 712 N HN 1.096 nan 8.380 nan 0.000 0.553 713 D N -2.274 118.235 120.400 0.181 0.000 3.076 713 D HA -0.178 4.461 4.640 -0.002 0.000 0.218 713 D C -0.927 175.515 176.300 0.236 0.000 1.156 713 D CA 1.318 55.402 54.000 0.141 0.000 0.921 713 D CB -0.206 40.613 40.800 0.031 0.000 1.113 713 D HN 0.363 nan 8.370 nan 0.000 0.418 714 K N 0.966 121.529 120.400 0.273 0.000 2.292 714 K HA 0.363 4.682 4.320 -0.002 0.000 0.257 714 K C -0.036 176.685 176.600 0.203 0.000 0.940 714 K CA -0.655 55.773 56.287 0.235 0.000 0.811 714 K CB 1.523 34.106 32.500 0.139 0.000 1.120 714 K HN 0.276 nan 8.250 nan 0.000 0.428 715 E N 1.600 121.856 120.200 0.093 0.000 2.465 715 E HA 0.197 4.546 4.350 -0.002 0.000 0.260 715 E C -0.885 175.664 176.600 -0.086 0.000 0.980 715 E CA -0.086 56.198 56.400 -0.194 0.000 0.927 715 E CB 0.584 30.149 29.700 -0.225 0.000 0.934 715 E HN 0.602 nan 8.360 nan 0.000 0.459 716 A N 3.466 126.211 122.820 -0.124 0.000 2.356 716 A HA 0.521 4.840 4.320 -0.002 0.000 0.323 716 A C -0.883 176.678 177.584 -0.038 0.000 1.119 716 A CA -0.728 51.293 52.037 -0.027 0.000 0.790 716 A CB 1.973 20.945 19.000 -0.046 0.000 1.273 716 A HN 0.515 nan 8.150 nan 0.000 0.452 717 S N 1.589 117.304 115.700 0.024 0.000 2.601 717 S HA 0.454 4.922 4.470 -0.002 0.000 0.312 717 S C -0.280 174.345 174.600 0.042 0.000 1.107 717 S CA -0.362 57.844 58.200 0.010 0.000 1.129 717 S CB 0.045 63.249 63.200 0.006 0.000 0.982 717 S HN 0.531 nan 8.310 nan 0.000 0.469 718 L N 3.225 124.464 121.223 0.026 0.000 2.436 718 L HA 0.528 4.867 4.340 -0.002 0.000 0.265 718 L C 0.986 177.871 176.870 0.024 0.000 1.168 718 L CA -0.300 54.566 54.840 0.043 0.000 0.815 718 L CB 0.796 42.866 42.059 0.018 0.000 1.109 718 L HN 0.603 nan 8.230 nan 0.000 0.462 719 T N -3.260 111.309 114.554 0.025 0.000 2.864 719 T HA 0.269 4.618 4.350 -0.002 0.000 0.289 719 T C 0.603 175.308 174.700 0.008 0.000 1.082 719 T CA -0.873 61.234 62.100 0.011 0.000 1.009 719 T CB 1.758 70.628 68.868 0.004 0.000 1.234 719 T HN 0.511 nan 8.240 nan 0.000 0.526 720 E N 0.016 120.217 120.200 0.002 0.000 2.110 720 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 720 E C 0.819 177.415 176.600 -0.005 0.000 0.988 720 E CA 0.907 57.307 56.400 0.000 0.000 0.804 720 E CB 0.095 29.793 29.700 -0.003 0.000 0.745 720 E HN 0.609 nan 8.360 nan 0.000 0.458 721 Q N 1.406 121.201 119.800 -0.009 0.000 2.314 721 Q HA 0.035 4.374 4.340 -0.002 0.000 0.258 721 Q C -0.439 175.553 176.000 -0.014 0.000 0.954 721 Q CA -0.059 55.734 55.803 -0.016 0.000 0.890 721 Q CB 0.779 29.504 28.738 -0.022 0.000 1.210 721 Q HN -0.011 nan 8.270 nan 0.000 0.410 722 E N 3.266 123.454 120.200 -0.020 0.000 2.415 722 E HA -0.008 4.340 4.350 -0.002 0.000 0.263 722 E C -0.989 175.590 176.600 -0.034 0.000 0.995 722 E CA 0.384 56.774 56.400 -0.017 0.000 0.915 722 E CB 0.599 30.282 29.700 -0.027 0.000 0.951 722 E HN 0.349 nan 8.360 nan 0.000 0.449 723 K N 3.532 123.919 120.400 -0.021 0.000 2.259 723 K HA 0.269 4.588 4.320 -0.002 0.000 0.252 723 K C -1.124 175.358 176.600 -0.197 0.000 0.936 723 K CA -0.915 55.295 56.287 -0.128 0.000 0.810 723 K CB 1.370 33.782 32.500 -0.147 0.000 1.143 723 K HN 0.479 nan 8.250 nan 0.000 0.427 724 D N 1.669 121.879 120.400 -0.317 0.000 2.210 724 D HA 0.182 4.821 4.640 -0.002 0.000 0.249 724 D C -0.773 175.224 176.300 -0.506 0.000 1.062 724 D CA 0.085 53.926 54.000 -0.265 0.000 0.891 724 D CB 0.894 41.591 40.800 -0.171 0.000 1.186 724 D HN 0.369 nan 8.370 nan 0.000 0.432 725 Y N 1.577 121.824 120.300 -0.088 0.000 2.681 725 Y HA 0.224 4.773 4.550 -0.002 0.000 0.347 725 Y C -2.051 173.783 175.900 -0.111 0.000 1.029 725 Y CA -1.876 56.171 58.100 -0.089 0.000 1.279 725 Y CB 1.642 40.046 38.460 -0.093 0.000 1.096 725 Y HN 0.107 nan 8.280 nan 0.000 0.580 726 P HA 0.057 nan 4.420 nan 0.000 0.274 726 P C -0.246 177.044 177.300 -0.017 0.000 1.237 726 P CA 0.046 63.127 63.100 -0.031 0.000 0.793 726 P CB 1.077 32.754 31.700 -0.039 0.000 0.977 727 E N -1.757 118.421 120.200 -0.037 0.000 2.320 727 E HA -0.126 4.223 4.350 -0.002 0.000 0.234 727 E C -0.589 175.996 176.600 -0.025 0.000 1.183 727 E CA 0.911 57.298 56.400 -0.022 0.000 0.713 727 E CB -2.689 27.014 29.700 0.004 0.000 1.226 727 E HN 0.454 nan 8.360 nan 0.000 0.382 728 T N 0.716 115.207 114.554 -0.106 0.000 2.780 728 T HA 0.252 4.600 4.350 -0.002 0.000 0.294 728 T C 1.310 175.966 174.700 -0.073 0.000 0.949 728 T CA -0.151 61.873 62.100 -0.127 0.000 1.074 728 T CB 1.615 70.292 68.868 -0.318 0.000 0.910 728 T HN 0.189 nan 8.240 nan 0.000 0.501 729 Q N 2.638 122.505 119.800 0.112 0.000 2.349 729 Q HA 0.185 4.524 4.340 -0.002 0.000 0.209 729 Q C 0.486 176.773 176.000 0.479 0.000 0.920 729 Q CA 0.269 56.223 55.803 0.252 0.000 0.901 729 Q CB 0.563 29.438 28.738 0.230 0.000 1.021 729 Q HN 0.765 nan 8.270 nan 0.000 0.519 730 S N -2.224 113.747 115.700 0.451 0.000 2.567 730 S HA 0.710 5.179 4.470 -0.002 0.000 0.270 730 S C -1.370 173.494 174.600 0.441 0.000 1.152 730 S CA -0.883 57.662 58.200 0.575 0.000 0.835 730 S CB 1.599 65.144 63.200 0.576 0.000 1.115 730 S HN -0.077 nan 8.310 nan 0.000 0.459 731 V N 1.981 122.160 119.914 0.442 0.000 2.686 731 V HA 0.749 4.868 4.120 -0.002 0.000 0.306 731 V C -1.639 174.563 176.094 0.180 0.000 1.065 731 V CA -0.527 61.921 62.300 0.246 0.000 0.894 731 V CB 1.690 33.604 31.823 0.151 0.000 1.004 731 V HN 0.921 nan 8.190 nan 0.000 0.424 732 F N 5.303 125.216 119.950 -0.063 0.000 2.539 732 F HA 0.688 5.214 4.527 -0.002 0.000 0.318 732 F C -0.908 174.832 175.800 -0.100 0.000 1.135 732 F CA -0.762 57.077 58.000 -0.269 0.000 0.915 732 F CB 1.587 40.378 39.000 -0.348 0.000 1.176 732 F HN 0.316 nan 8.300 nan 0.000 0.440 733 L N 5.664 126.378 121.223 -0.850 0.000 2.262 733 L HA 0.422 4.761 4.340 -0.002 0.000 0.288 733 L C -0.312 176.093 176.870 -0.775 0.000 1.035 733 L CA -0.449 53.941 54.840 -0.750 0.000 0.820 733 L CB 1.320 42.731 42.059 -1.080 0.000 1.204 733 L HN 0.609 nan 8.230 nan 0.000 0.424 734 E N 2.751 122.846 120.200 -0.176 0.000 2.134 734 E HA 0.331 4.680 4.350 -0.002 0.000 0.278 734 E C -0.850 175.902 176.600 0.254 0.000 0.959 734 E CA -0.200 56.249 56.400 0.082 0.000 0.783 734 E CB 1.629 31.603 29.700 0.457 0.000 1.095 734 E HN 0.532 nan 8.360 nan 0.000 0.399 735 S N 2.120 117.924 115.700 0.174 0.000 2.664 735 S HA 0.201 4.670 4.470 -0.002 0.000 0.304 735 S C 1.050 175.671 174.600 0.035 0.000 1.099 735 S CA -0.054 58.160 58.200 0.024 0.000 1.003 735 S CB 1.457 64.603 63.200 -0.091 0.000 1.092 735 S HN 0.596 nan 8.310 nan 0.000 0.525 736 S N 0.991 116.684 115.700 -0.011 0.000 2.453 736 S HA 0.003 4.472 4.470 -0.002 0.000 0.231 736 S C 0.279 174.891 174.600 0.020 0.000 1.005 736 S CA 0.581 58.789 58.200 0.014 0.000 0.949 736 S CB -0.353 62.844 63.200 -0.006 0.000 0.774 736 S HN 0.726 nan 8.310 nan 0.000 0.510 737 D N 1.769 122.173 120.400 0.006 0.000 2.392 737 D HA 0.362 5.000 4.640 -0.002 0.000 0.228 737 D C 1.128 177.455 176.300 0.045 0.000 1.074 737 D CA -0.039 53.974 54.000 0.023 0.000 0.838 737 D CB 1.787 42.591 40.800 0.008 0.000 1.067 737 D HN 0.180 nan 8.370 nan 0.000 0.511 738 S N 3.814 119.553 115.700 0.065 0.000 2.440 738 S HA -0.159 4.310 4.470 -0.002 0.000 0.238 738 S C 1.357 176.005 174.600 0.080 0.000 1.010 738 S CA 0.608 58.859 58.200 0.085 0.000 0.972 738 S CB -0.078 63.176 63.200 0.091 0.000 0.774 738 S HN 0.336 nan 8.310 nan 0.000 0.501 739 K N 1.166 121.612 120.400 0.076 0.000 2.525 739 K HA 0.202 4.520 4.320 -0.002 0.000 0.192 739 K C 0.983 177.634 176.600 0.085 0.000 1.029 739 K CA 0.430 56.773 56.287 0.092 0.000 1.029 739 K CB -0.015 32.546 32.500 0.101 0.000 0.814 739 K HN 0.554 nan 8.250 nan 0.000 0.503 740 K N 0.027 120.466 120.400 0.065 0.000 2.402 740 K HA 0.123 4.442 4.320 -0.002 0.000 0.204 740 K C -0.131 176.539 176.600 0.116 0.000 1.056 740 K CA -0.288 56.045 56.287 0.077 0.000 1.069 740 K CB 0.537 33.045 32.500 0.014 0.000 0.888 740 K HN -0.028 nan 8.250 nan 0.000 0.546 741 N N 1.626 120.343 118.700 0.028 0.000 2.492 741 N HA 0.145 4.884 4.740 -0.002 0.000 0.260 741 N C -0.540 174.794 175.510 -0.294 0.000 1.215 741 N CA 0.521 53.479 53.050 -0.155 0.000 0.923 741 N CB 0.616 39.038 38.487 -0.108 0.000 1.092 741 N HN 0.066 nan 8.380 nan 0.000 0.448 742 I N 0.245 120.465 120.570 -0.583 0.000 2.512 742 I HA 0.406 4.575 4.170 -0.002 0.000 0.287 742 I C 0.339 176.027 176.117 -0.716 0.000 1.069 742 I CA -0.821 60.151 61.300 -0.547 0.000 1.056 742 I CB 2.166 39.905 38.000 -0.435 0.000 1.229 742 I HN 0.386 nan 8.210 nan 0.000 0.429 743 G N 4.836 113.263 108.800 -0.622 0.000 2.452 743 G HA2 0.686 4.645 3.960 -0.002 0.000 0.324 743 G HA3 0.686 4.645 3.960 -0.002 0.000 0.324 743 G C -1.841 172.777 174.900 -0.469 0.000 1.214 743 G CA -0.357 44.314 45.100 -0.715 0.000 0.947 743 G HN 0.395 nan 8.290 nan 0.000 0.478 744 Y N 0.905 121.155 120.300 -0.084 0.000 2.331 744 Y HA 0.468 5.016 4.550 -0.002 0.000 0.334 744 Y C -0.780 175.173 175.900 0.088 0.000 0.960 744 Y CA -0.824 57.207 58.100 -0.115 0.000 1.130 744 Y CB 2.270 40.486 38.460 -0.406 0.000 1.164 744 Y HN 0.507 nan 8.280 nan 0.000 0.458 745 F N 5.252 125.159 119.950 -0.072 0.000 2.402 745 F HA 0.576 5.102 4.527 -0.002 0.000 0.355 745 F C -1.610 173.920 175.800 -0.451 0.000 1.123 745 F CA -2.119 55.795 58.000 -0.143 0.000 1.021 745 F CB 0.258 39.137 39.000 -0.201 0.000 1.160 745 F HN 0.244 nan 8.300 nan 0.000 0.451 746 F N 7.588 127.234 119.950 -0.506 0.000 2.404 746 F HA 0.273 4.799 4.527 -0.002 0.000 0.358 746 F C 0.680 175.912 175.800 -0.948 0.000 1.120 746 F CA -0.434 57.236 58.000 -0.549 0.000 1.144 746 F CB 0.303 39.209 39.000 -0.157 0.000 1.133 746 F HN 0.449 nan 8.300 nan 0.000 0.495 747 F N 1.113 120.750 119.950 -0.522 0.000 2.154 747 F HA -0.160 4.366 4.527 -0.002 0.000 0.301 747 F C 1.033 176.727 175.800 -0.177 0.000 1.087 747 F CA 1.242 58.968 58.000 -0.458 0.000 1.274 747 F CB -0.529 38.353 39.000 -0.197 0.000 1.009 747 F HN 0.209 nan 8.300 nan 0.000 0.485 748 K N -0.408 120.060 120.400 0.113 0.000 2.371 748 K HA 0.281 4.600 4.320 -0.002 0.000 0.251 748 K C -0.496 176.162 176.600 0.096 0.000 0.934 748 K CA -0.799 55.553 56.287 0.107 0.000 0.798 748 K CB 1.704 34.274 32.500 0.115 0.000 1.204 748 K HN -0.186 nan 8.250 nan 0.000 0.427 749 K N 1.474 121.913 120.400 0.065 0.000 2.504 749 K HA 0.030 4.349 4.320 -0.002 0.000 0.278 749 K C -0.470 176.117 176.600 -0.021 0.000 1.025 749 K CA 0.561 56.861 56.287 0.022 0.000 1.093 749 K CB 0.188 32.702 32.500 0.023 0.000 0.873 749 K HN 0.462 nan 8.250 nan 0.000 0.483 750 S N 1.138 116.748 115.700 -0.150 0.000 2.566 750 S HA 0.210 4.679 4.470 -0.002 0.000 0.298 750 S C -0.655 173.795 174.600 -0.250 0.000 1.083 750 S CA -0.879 57.207 58.200 -0.190 0.000 0.978 750 S CB 2.016 65.062 63.200 -0.257 0.000 1.073 750 S HN 0.525 nan 8.310 nan 0.000 0.491 751 S N 2.270 117.881 115.700 -0.149 0.000 2.410 751 S HA 0.600 5.069 4.470 -0.002 0.000 0.304 751 S C -0.209 174.299 174.600 -0.152 0.000 1.095 751 S CA -0.769 57.356 58.200 -0.125 0.000 1.089 751 S CB -1.017 62.143 63.200 -0.067 0.000 0.968 751 S HN 0.582 nan 8.310 nan 0.000 0.480 752 I N 2.072 122.542 120.570 -0.167 0.000 3.170 752 I HA 0.896 5.065 4.170 -0.002 0.000 0.312 752 I C -0.539 175.560 176.117 -0.029 0.000 1.085 752 I CA -1.009 60.202 61.300 -0.149 0.000 0.999 752 I CB 2.321 40.164 38.000 -0.261 0.000 1.233 752 I HN 0.553 nan 8.210 nan 0.000 0.467 753 S N 2.539 118.226 115.700 -0.022 0.000 2.549 753 S HA 0.818 5.287 4.470 -0.002 0.000 0.280 753 S C -0.860 173.765 174.600 0.042 0.000 1.109 753 S CA -0.841 57.387 58.200 0.047 0.000 0.905 753 S CB 1.903 65.092 63.200 -0.019 0.000 1.081 753 S HN 0.748 nan 8.310 nan 0.000 0.477 754 M N 2.008 121.681 119.600 0.122 0.000 2.575 754 M HA 0.665 5.144 4.480 -0.002 0.000 0.284 754 M C -1.099 175.239 176.300 0.063 0.000 1.253 754 M CA -0.519 54.810 55.300 0.049 0.000 0.861 754 M CB 2.739 35.331 32.600 -0.014 0.000 1.733 754 M HN 1.054 nan 8.290 nan 0.000 0.462 755 S N 0.819 116.530 115.700 0.018 0.000 2.565 755 S HA 0.687 5.156 4.470 -0.002 0.000 0.269 755 S C -1.534 173.074 174.600 0.015 0.000 1.153 755 S CA -1.027 57.184 58.200 0.020 0.000 0.835 755 S CB 2.724 65.928 63.200 0.008 0.000 1.122 755 S HN 0.749 nan 8.310 nan 0.000 0.462 756 K N 0.707 121.118 120.400 0.019 0.000 2.579 756 K HA 0.737 5.056 4.320 -0.002 0.000 0.250 756 K C -1.202 175.414 176.600 0.027 0.000 0.952 756 K CA -0.505 55.798 56.287 0.025 0.000 0.857 756 K CB 1.348 33.857 32.500 0.015 0.000 1.123 756 K HN 1.070 nan 8.250 nan 0.000 0.433 757 A N 3.438 126.285 122.820 0.046 0.000 2.556 757 A HA 0.541 4.860 4.320 -0.002 0.000 0.294 757 A C -1.935 175.687 177.584 0.064 0.000 1.091 757 A CA -0.822 51.237 52.037 0.037 0.000 0.704 757 A CB 1.350 20.362 19.000 0.020 0.000 1.300 757 A HN 0.645 nan 8.150 nan 0.000 0.406 758 L N 0.886 122.133 121.223 0.039 0.000 2.313 758 L HA 0.436 4.775 4.340 -0.002 0.000 0.282 758 L C -0.122 176.776 176.870 0.047 0.000 1.092 758 L CA 0.682 55.549 54.840 0.046 0.000 0.831 758 L CB 0.592 42.660 42.059 0.016 0.000 1.159 758 L HN 0.672 nan 8.230 nan 0.000 0.442 759 Q N 5.328 125.180 119.800 0.088 0.000 2.322 759 Q HA 0.454 4.793 4.340 -0.002 0.000 0.265 759 Q C -0.997 175.003 176.000 -0.001 0.000 0.985 759 Q CA -0.689 55.122 55.803 0.013 0.000 0.849 759 Q CB 2.096 30.788 28.738 -0.077 0.000 1.274 759 Q HN 0.541 nan 8.270 nan 0.000 0.449 760 K N 0.807 121.187 120.400 -0.033 0.000 2.156 760 K HA 0.859 5.178 4.320 -0.002 0.000 0.250 760 K C -0.235 176.323 176.600 -0.069 0.000 0.955 760 K CA -0.718 55.546 56.287 -0.038 0.000 0.855 760 K CB 1.867 34.354 32.500 -0.023 0.000 1.101 760 K HN 0.759 nan 8.250 nan 0.000 0.434 761 G N -0.293 108.460 108.800 -0.077 0.000 2.356 761 G HA2 0.557 4.516 3.960 -0.002 0.000 0.294 761 G HA3 0.557 4.516 3.960 -0.002 0.000 0.294 761 G C -2.021 172.820 174.900 -0.100 0.000 1.423 761 G CA -0.625 44.415 45.100 -0.100 0.000 0.806 761 G HN 0.634 nan 8.290 nan 0.000 0.527 762 A N -1.239 121.526 122.820 -0.091 0.000 2.454 762 A HA 0.669 4.988 4.320 -0.002 0.000 0.302 762 A C 0.153 177.713 177.584 -0.040 0.000 1.079 762 A CA -0.624 51.393 52.037 -0.033 0.000 0.731 762 A CB 0.924 19.945 19.000 0.035 0.000 1.299 762 A HN 0.884 nan 8.150 nan 0.000 0.413 763 W N 0.850 122.158 121.300 0.013 0.000 2.350 763 W HA -0.106 4.553 4.660 -0.002 0.000 0.289 763 W C 2.091 178.606 176.519 -0.007 0.000 1.215 763 W CA 1.775 59.128 57.345 0.014 0.000 1.236 763 W CB 0.231 29.705 29.460 0.024 0.000 1.130 763 W HN 0.814 nan 8.180 nan 0.000 0.541 764 K N 0.543 121.062 120.400 0.197 0.000 2.209 764 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 764 K C 1.296 177.926 176.600 0.050 0.000 1.048 764 K CA 1.711 58.062 56.287 0.107 0.000 0.940 764 K CB -0.226 32.320 32.500 0.077 0.000 0.729 764 K HN 0.023 nan 8.250 nan 0.000 0.451 765 D N 0.695 121.105 120.400 0.017 0.000 2.178 765 D HA -0.167 4.472 4.640 -0.002 0.000 0.201 765 D C 1.724 177.983 176.300 -0.068 0.000 0.980 765 D CA 1.484 55.466 54.000 -0.031 0.000 0.842 765 D CB -0.004 40.759 40.800 -0.063 0.000 0.948 765 D HN 0.567 nan 8.370 nan 0.000 0.472 766 I N -3.650 116.884 120.570 -0.059 0.000 4.018 766 I HA 0.238 4.407 4.170 -0.002 0.000 0.337 766 I C 0.074 176.168 176.117 -0.039 0.000 1.327 766 I CA -0.211 61.024 61.300 -0.107 0.000 1.100 766 I CB 0.455 38.377 38.000 -0.130 0.000 1.025 766 I HN -0.267 nan 8.210 nan 0.000 0.396 767 N N 1.845 120.567 118.700 0.036 0.000 2.599 767 N HA 0.077 4.816 4.740 -0.002 0.000 0.283 767 N C 0.441 175.986 175.510 0.057 0.000 1.160 767 N CA -0.086 52.997 53.050 0.056 0.000 0.869 767 N CB 1.361 39.906 38.487 0.096 0.000 1.448 767 N HN -0.012 nan 8.380 nan 0.000 0.535 768 E N 2.127 122.353 120.200 0.044 0.000 2.187 768 E HA -0.119 4.230 4.350 -0.002 0.000 0.199 768 E C 1.249 177.869 176.600 0.034 0.000 1.004 768 E CA 1.400 57.825 56.400 0.041 0.000 0.813 768 E CB -0.008 29.718 29.700 0.043 0.000 0.736 768 E HN 0.765 nan 8.360 nan 0.000 0.468 769 G N 0.262 109.077 108.800 0.025 0.000 2.920 769 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.208 769 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.208 769 G C 0.751 175.658 174.900 0.011 0.000 1.159 769 G CA -0.128 44.979 45.100 0.012 0.000 0.784 769 G HN 0.042 nan 8.290 nan 0.000 0.535 770 Q N 0.139 119.961 119.800 0.038 0.000 2.180 770 Q HA 0.343 4.682 4.340 -0.002 0.000 0.241 770 Q C 0.109 176.151 176.000 0.071 0.000 0.970 770 Q CA -0.451 55.380 55.803 0.048 0.000 0.919 770 Q CB 1.241 30.055 28.738 0.127 0.000 1.222 770 Q HN 0.106 nan 8.270 nan 0.000 0.482 771 S N 0.795 116.537 115.700 0.071 0.000 2.560 771 S HA -0.040 4.429 4.470 -0.002 0.000 0.284 771 S C 0.353 175.025 174.600 0.121 0.000 1.327 771 S CA -0.232 58.016 58.200 0.079 0.000 1.055 771 S CB 0.215 63.456 63.200 0.068 0.000 0.868 771 S HN 0.557 nan 8.310 nan 0.000 0.506 772 D N 2.682 123.129 120.400 0.078 0.000 2.328 772 D HA 0.052 4.691 4.640 -0.002 0.000 0.226 772 D C 0.404 176.745 176.300 0.068 0.000 1.066 772 D CA -0.077 53.964 54.000 0.069 0.000 0.861 772 D CB -0.027 40.797 40.800 0.041 0.000 0.912 772 D HN 0.252 nan 8.370 nan 0.000 0.521 773 K N 1.790 122.241 120.400 0.085 0.000 2.484 773 K HA -0.056 4.263 4.320 -0.002 0.000 0.280 773 K C 0.065 176.715 176.600 0.082 0.000 1.013 773 K CA -0.003 56.331 56.287 0.078 0.000 1.029 773 K CB 0.440 32.993 32.500 0.088 0.000 0.902 773 K HN 0.301 nan 8.250 nan 0.000 0.481 774 E N 2.807 123.038 120.200 0.052 0.000 2.384 774 E HA 0.093 4.442 4.350 -0.002 0.000 0.266 774 E C -0.940 175.685 176.600 0.042 0.000 1.012 774 E CA -0.371 56.050 56.400 0.034 0.000 0.901 774 E CB 0.759 30.470 29.700 0.019 0.000 0.967 774 E HN 0.209 nan 8.360 nan 0.000 0.435 775 V N 4.065 123.990 119.914 0.018 0.000 2.864 775 V HA 0.426 4.545 4.120 -0.002 0.000 0.314 775 V C -0.533 175.555 176.094 -0.010 0.000 1.073 775 V CA -0.655 61.656 62.300 0.019 0.000 0.956 775 V CB 1.831 33.651 31.823 -0.005 0.000 1.023 775 V HN 0.851 nan 8.190 nan 0.000 0.435 776 E N 2.468 122.670 120.200 0.003 0.000 2.366 776 E HA 0.621 4.970 4.350 -0.002 0.000 0.278 776 E C -1.776 174.826 176.600 0.002 0.000 0.923 776 E CA -1.016 55.386 56.400 0.004 0.000 0.761 776 E CB 2.651 32.354 29.700 0.004 0.000 1.231 776 E HN 0.541 nan 8.360 nan 0.000 0.443 777 N N 1.129 119.846 118.700 0.028 0.000 2.484 777 N HA 0.199 4.938 4.740 -0.002 0.000 0.269 777 N C -1.657 173.838 175.510 -0.025 0.000 1.237 777 N CA -0.665 52.347 53.050 -0.063 0.000 0.838 777 N CB 2.414 40.792 38.487 -0.182 0.000 1.593 777 N HN 0.676 nan 8.380 nan 0.000 0.485 778 E N 0.588 120.686 120.200 -0.169 0.000 2.249 778 E HA 0.520 4.869 4.350 -0.002 0.000 0.280 778 E C -1.400 175.053 176.600 -0.245 0.000 1.016 778 E CA -0.110 56.240 56.400 -0.084 0.000 0.830 778 E CB 0.570 30.220 29.700 -0.083 0.000 1.081 778 E HN 0.276 nan 8.360 nan 0.000 0.395 779 F N 3.013 122.921 119.950 -0.069 0.000 2.551 779 F HA 0.418 4.944 4.527 -0.002 0.000 0.316 779 F C -0.639 175.135 175.800 -0.044 0.000 1.089 779 F CA -0.896 57.064 58.000 -0.066 0.000 0.915 779 F CB 1.453 40.391 39.000 -0.104 0.000 1.186 779 F HN 0.337 nan 8.300 nan 0.000 0.456 780 L N 2.748 124.054 121.223 0.139 0.000 2.280 780 L HA 0.575 4.914 4.340 -0.002 0.000 0.287 780 L C -0.783 176.112 176.870 0.042 0.000 1.023 780 L CA 0.034 54.907 54.840 0.054 0.000 0.819 780 L CB 0.824 42.882 42.059 -0.001 0.000 1.212 780 L HN 0.627 nan 8.230 nan 0.000 0.420 781 T N 6.077 120.638 114.554 0.012 0.000 2.794 781 T HA 0.573 4.922 4.350 -0.002 0.000 0.280 781 T C -0.235 174.421 174.700 -0.073 0.000 0.987 781 T CA -0.230 61.855 62.100 -0.024 0.000 0.993 781 T CB 1.221 70.074 68.868 -0.024 0.000 0.939 781 T HN 0.359 nan 8.240 nan 0.000 0.449 782 I N 2.469 122.965 120.570 -0.123 0.000 2.436 782 I HA 0.493 4.662 4.170 -0.002 0.000 0.289 782 I C -0.068 175.946 176.117 -0.172 0.000 1.010 782 I CA -0.580 60.610 61.300 -0.184 0.000 1.098 782 I CB 1.846 39.645 38.000 -0.335 0.000 1.266 782 I HN 0.541 nan 8.210 nan 0.000 0.434 783 S N 4.732 120.348 115.700 -0.140 0.000 2.599 783 S HA 0.525 4.993 4.470 -0.002 0.000 0.287 783 S C -1.004 173.510 174.600 -0.143 0.000 1.105 783 S CA -0.779 57.344 58.200 -0.129 0.000 0.899 783 S CB 2.515 65.658 63.200 -0.094 0.000 1.100 783 S HN 0.629 nan 8.310 nan 0.000 0.482 784 Q N 1.091 120.791 119.800 -0.167 0.000 2.294 784 Q HA 0.641 4.980 4.340 -0.002 0.000 0.264 784 Q C -1.067 174.694 176.000 -0.397 0.000 0.992 784 Q CA -0.633 55.050 55.803 -0.200 0.000 0.747 784 Q CB 1.423 30.108 28.738 -0.087 0.000 1.262 784 Q HN 0.874 nan 8.270 nan 0.000 0.452 785 A N 3.427 126.075 122.820 -0.287 0.000 2.407 785 A HA 0.329 4.648 4.320 -0.002 0.000 0.248 785 A C -0.866 176.522 177.584 -0.326 0.000 1.082 785 A CA -0.055 51.811 52.037 -0.286 0.000 0.785 785 A CB 0.294 19.222 19.000 -0.119 0.000 1.020 785 A HN 0.789 nan 8.150 nan 0.000 0.489 786 H N 2.160 121.265 119.070 0.059 0.000 2.791 786 H HA 0.250 4.805 4.556 -0.002 0.000 0.272 786 H C -0.027 175.328 175.328 0.044 0.000 1.188 786 H CA -0.454 55.634 56.048 0.066 0.000 1.436 786 H CB 1.002 30.822 29.762 0.097 0.000 1.467 786 H HN 0.790 nan 8.280 nan 0.000 0.500 787 K N 0.732 121.203 120.400 0.119 0.000 2.379 787 K HA 0.084 4.402 4.320 -0.002 0.000 0.194 787 K C 0.274 176.910 176.600 0.060 0.000 1.031 787 K CA 0.283 56.611 56.287 0.070 0.000 1.037 787 K CB 0.749 33.270 32.500 0.036 0.000 0.824 787 K HN 0.356 nan 8.250 nan 0.000 0.516 788 Q N 0.622 120.463 119.800 0.069 0.000 2.413 788 Q HA 0.258 4.597 4.340 -0.002 0.000 0.276 788 Q C -0.831 175.187 176.000 0.030 0.000 1.099 788 Q CA -0.770 55.057 55.803 0.040 0.000 0.814 788 Q CB 1.368 30.123 28.738 0.029 0.000 1.379 788 Q HN -0.002 nan 8.270 nan 0.000 0.436 789 N N 0.243 118.948 118.700 0.009 0.000 2.492 789 N HA 0.228 4.966 4.740 -0.002 0.000 0.260 789 N C 0.954 176.448 175.510 -0.027 0.000 1.215 789 N CA 1.366 54.409 53.050 -0.010 0.000 0.923 789 N CB 0.638 39.115 38.487 -0.017 0.000 1.092 789 N HN 0.885 nan 8.380 nan 0.000 0.448 790 G N 0.944 109.711 108.800 -0.055 0.000 2.141 790 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 790 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 790 G C -0.037 174.820 174.900 -0.071 0.000 0.982 790 G CA -0.133 44.920 45.100 -0.077 0.000 0.662 790 G HN 0.565 nan 8.290 nan 0.000 0.527 791 D N 0.604 120.971 120.400 -0.055 0.000 2.369 791 D HA 0.618 5.256 4.640 -0.002 0.000 0.241 791 D C 0.958 177.196 176.300 -0.104 0.000 1.271 791 D CA 1.146 55.128 54.000 -0.030 0.000 0.942 791 D CB 1.258 42.087 40.800 0.048 0.000 1.129 791 D HN 0.874 nan 8.370 nan 0.000 0.476 792 S N -0.886 114.791 115.700 -0.039 0.000 2.615 792 S HA 0.659 5.128 4.470 -0.002 0.000 0.269 792 S C -1.486 173.189 174.600 0.125 0.000 1.161 792 S CA -1.004 57.138 58.200 -0.095 0.000 0.817 792 S CB 1.322 64.456 63.200 -0.110 0.000 1.131 792 S HN 0.478 nan 8.310 nan 0.000 0.467 793 Y N -1.694 118.692 120.300 0.144 0.000 2.588 793 Y HA 0.936 5.485 4.550 -0.002 0.000 0.343 793 Y C -0.398 175.639 175.900 0.228 0.000 1.065 793 Y CA -0.847 57.422 58.100 0.281 0.000 1.038 793 Y CB 1.329 40.039 38.460 0.418 0.000 1.297 793 Y HN 1.288 nan 8.280 nan 0.000 0.467 794 G N 1.998 111.147 108.800 0.583 0.000 2.552 794 G HA2 0.523 4.482 3.960 -0.002 0.000 0.288 794 G HA3 0.523 4.482 3.960 -0.002 0.000 0.288 794 G C -2.301 172.836 174.900 0.396 0.000 1.358 794 G CA -0.739 44.642 45.100 0.469 0.000 1.305 794 G HN 1.156 nan 8.290 nan 0.000 0.602 795 Y N -0.234 120.155 120.300 0.148 0.000 2.624 795 Y HA 0.842 5.391 4.550 -0.002 0.000 0.334 795 Y C -1.033 174.694 175.900 -0.289 0.000 1.155 795 Y CA -2.125 55.656 58.100 -0.533 0.000 1.046 795 Y CB 1.890 39.891 38.460 -0.765 0.000 1.316 795 Y HN 0.540 nan 8.280 nan 0.000 0.457 796 M N 3.429 122.858 119.600 -0.285 0.000 2.227 796 M HA 0.548 5.027 4.480 -0.002 0.000 0.335 796 M C -2.000 174.342 176.300 0.070 0.000 1.053 796 M CA -1.045 54.281 55.300 0.044 0.000 0.973 796 M CB 1.344 33.999 32.600 0.093 0.000 1.623 796 M HN 0.762 nan 8.290 nan 0.000 0.434 797 L N 7.328 128.593 121.223 0.070 0.000 2.265 797 L HA 0.600 4.939 4.340 -0.002 0.000 0.288 797 L C -1.457 175.305 176.870 -0.181 0.000 1.058 797 L CA 0.338 55.035 54.840 -0.239 0.000 0.809 797 L CB 0.207 42.149 42.059 -0.195 0.000 1.179 797 L HN 0.727 nan 8.230 nan 0.000 0.429 798 I N 8.334 128.782 120.570 -0.203 0.000 2.437 798 I HA 0.400 4.569 4.170 -0.002 0.000 0.279 798 I C -2.331 173.670 176.117 -0.194 0.000 1.028 798 I CA -1.490 59.750 61.300 -0.100 0.000 1.142 798 I CB 1.470 39.567 38.000 0.161 0.000 1.266 798 I HN 0.511 nan 8.210 nan 0.000 0.461 799 P HA 0.366 nan 4.420 nan 0.000 0.285 799 P C -0.628 176.574 177.300 -0.163 0.000 1.285 799 P CA -0.466 62.434 63.100 -0.334 0.000 0.854 799 P CB 0.980 32.349 31.700 -0.551 0.000 1.180 800 N N -2.651 116.015 118.700 -0.057 0.000 2.725 800 N HA -0.121 4.618 4.740 -0.002 0.000 0.249 800 N C -0.133 175.433 175.510 0.094 0.000 1.103 800 N CA 1.280 54.364 53.050 0.057 0.000 0.707 800 N CB -2.240 36.331 38.487 0.140 0.000 1.043 800 N HN 0.414 nan 8.380 nan 0.000 0.553 801 V N -3.395 116.593 119.914 0.122 0.000 2.914 801 V HA 0.786 4.905 4.120 -0.002 0.000 0.314 801 V C 0.337 176.565 176.094 0.223 0.000 1.084 801 V CA -1.277 61.110 62.300 0.144 0.000 0.963 801 V CB 2.348 34.252 31.823 0.136 0.000 1.025 801 V HN 0.157 nan 8.190 nan 0.000 0.432 802 D N 2.104 122.593 120.400 0.149 0.000 2.398 802 D HA 0.202 4.841 4.640 -0.002 0.000 0.247 802 D C 1.174 177.453 176.300 -0.035 0.000 1.227 802 D CA -0.284 53.811 54.000 0.158 0.000 0.980 802 D CB 0.727 41.573 40.800 0.077 0.000 1.106 802 D HN 0.676 nan 8.370 nan 0.000 0.493 803 R N -0.057 120.316 120.500 -0.212 0.000 2.096 803 R HA -0.221 4.118 4.340 -0.002 0.000 0.240 803 R C 2.011 178.057 176.300 -0.422 0.000 1.139 803 R CA 1.787 57.446 56.100 -0.736 0.000 0.952 803 R CB -0.715 29.265 30.300 -0.535 0.000 0.854 803 R HN 0.599 nan 8.270 nan 0.000 0.436 804 A N -0.185 122.498 122.820 -0.228 0.000 1.902 804 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 804 A C 2.181 179.674 177.584 -0.152 0.000 1.181 804 A CA 2.046 53.982 52.037 -0.168 0.000 0.623 804 A CB -0.815 18.121 19.000 -0.105 0.000 0.818 804 A HN 0.484 nan 8.150 nan 0.000 0.443 805 T N -0.880 113.608 114.554 -0.110 0.000 2.821 805 T HA -0.090 4.258 4.350 -0.002 0.000 0.267 805 T C 1.597 176.238 174.700 -0.099 0.000 1.046 805 T CA 1.429 63.481 62.100 -0.081 0.000 1.139 805 T CB -0.366 68.488 68.868 -0.023 0.000 0.871 805 T HN 0.495 nan 8.240 nan 0.000 0.454 806 F N 3.077 122.860 119.950 -0.278 0.000 2.102 806 F HA -0.108 4.418 4.527 -0.002 0.000 0.298 806 F C 2.024 177.635 175.800 -0.315 0.000 1.105 806 F CA 1.092 58.911 58.000 -0.302 0.000 1.239 806 F CB -0.502 38.195 39.000 -0.505 0.000 0.991 806 F HN 0.030 nan 8.300 nan 0.000 0.474 807 N N 0.528 118.984 118.700 -0.407 0.000 2.166 807 N HA -0.234 4.505 4.740 -0.002 0.000 0.186 807 N C 1.905 177.176 175.510 -0.399 0.000 1.019 807 N CA 1.505 54.288 53.050 -0.444 0.000 0.856 807 N CB -0.648 37.678 38.487 -0.269 0.000 0.993 807 N HN 0.567 nan 8.380 nan 0.000 0.426 808 Q N 0.293 119.916 119.800 -0.296 0.000 2.079 808 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 808 Q C 2.030 177.859 176.000 -0.283 0.000 0.974 808 Q CA 1.066 56.727 55.803 -0.237 0.000 0.840 808 Q CB 0.044 28.684 28.738 -0.163 0.000 0.898 808 Q HN 0.292 nan 8.270 nan 0.000 0.430 809 M N 0.581 119.987 119.600 -0.323 0.000 2.117 809 M HA -0.136 4.343 4.480 -0.002 0.000 0.262 809 M C 2.249 178.256 176.300 -0.488 0.000 1.065 809 M CA 1.418 56.521 55.300 -0.328 0.000 1.114 809 M CB -0.382 32.063 32.600 -0.258 0.000 1.361 809 M HN 0.455 nan 8.290 nan 0.000 0.408 810 I N -1.855 118.254 120.570 -0.770 0.000 2.454 810 I HA -0.226 3.943 4.170 -0.002 0.000 0.254 810 I C 1.835 177.461 176.117 -0.819 0.000 1.156 810 I CA 1.469 62.064 61.300 -1.175 0.000 1.433 810 I CB -0.516 36.575 38.000 -1.516 0.000 1.082 810 I HN 0.179 nan 8.210 nan 0.000 0.432 811 K N 1.357 121.468 120.400 -0.482 0.000 2.116 811 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 811 K C 2.007 178.487 176.600 -0.200 0.000 1.052 811 K CA 1.349 57.470 56.287 -0.276 0.000 0.952 811 K CB -0.061 32.319 32.500 -0.201 0.000 0.729 811 K HN 0.446 nan 8.250 nan 0.000 0.446 812 E N 0.653 120.722 120.200 -0.217 0.000 2.150 812 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 812 E C 1.341 177.869 176.600 -0.121 0.000 0.985 812 E CA 0.802 57.111 56.400 -0.151 0.000 0.814 812 E CB 0.038 29.645 29.700 -0.155 0.000 0.752 812 E HN 0.260 nan 8.360 nan 0.000 0.466 813 L N 0.930 122.061 121.223 -0.154 0.000 2.611 813 L HA 0.056 4.394 4.340 -0.002 0.000 0.229 813 L C 2.160 179.150 176.870 0.200 0.000 1.137 813 L CA -0.025 54.821 54.840 0.010 0.000 0.901 813 L CB -0.105 41.983 42.059 0.049 0.000 1.098 813 L HN 0.109 nan 8.230 nan 0.000 0.456 814 E N 0.810 121.066 120.200 0.093 0.000 2.147 814 E HA -0.243 4.106 4.350 -0.002 0.000 0.199 814 E C 1.024 177.767 176.600 0.239 0.000 1.005 814 E CA 1.569 58.100 56.400 0.217 0.000 0.810 814 E CB 0.184 29.942 29.700 0.095 0.000 0.736 814 E HN 0.383 nan 8.360 nan 0.000 0.460 815 S N -0.542 115.252 115.700 0.158 0.000 2.664 815 S HA 0.050 4.519 4.470 -0.002 0.000 0.245 815 S C 1.143 175.810 174.600 0.111 0.000 1.019 815 S CA 0.210 58.486 58.200 0.126 0.000 0.996 815 S CB 0.913 64.172 63.200 0.099 0.000 0.878 815 S HN 0.310 nan 8.310 nan 0.000 0.493 816 S N 1.042 116.818 115.700 0.127 0.000 2.423 816 S HA 0.043 4.512 4.470 -0.002 0.000 0.231 816 S C 0.648 175.153 174.600 -0.158 0.000 1.014 816 S CA 0.115 58.338 58.200 0.039 0.000 0.965 816 S CB -0.442 62.829 63.200 0.118 0.000 0.785 816 S HN 0.425 nan 8.310 nan 0.000 0.495 817 L N 2.435 123.474 121.223 -0.306 0.000 2.385 817 L HA 0.302 4.641 4.340 -0.002 0.000 0.281 817 L C 0.739 177.473 176.870 -0.226 0.000 1.106 817 L CA -0.171 54.352 54.840 -0.528 0.000 0.856 817 L CB 0.046 41.733 42.059 -0.620 0.000 1.186 817 L HN 0.089 nan 8.230 nan 0.000 0.453 818 I N 2.508 122.961 120.570 -0.195 0.000 2.494 818 I HA 0.200 4.369 4.170 -0.002 0.000 0.250 818 I C 0.558 176.615 176.117 -0.101 0.000 1.112 818 I CA 0.638 61.886 61.300 -0.088 0.000 1.438 818 I CB -0.597 37.393 38.000 -0.017 0.000 1.111 818 I HN 0.684 nan 8.210 nan 0.000 0.431 819 E N 0.285 120.404 120.200 -0.135 0.000 2.388 819 E HA 0.289 4.638 4.350 -0.002 0.000 0.281 819 E C -1.021 175.513 176.600 -0.110 0.000 1.046 819 E CA -0.420 55.922 56.400 -0.098 0.000 0.825 819 E CB 1.106 30.771 29.700 -0.058 0.000 1.243 819 E HN 0.134 nan 8.360 nan 0.000 0.438 820 N N 3.120 121.770 118.700 -0.082 0.000 2.732 820 N HA 0.184 4.923 4.740 -0.002 0.000 0.235 820 N C -1.318 174.153 175.510 -0.066 0.000 1.466 820 N CA -0.234 52.769 53.050 -0.078 0.000 0.751 820 N CB -0.041 38.385 38.487 -0.102 0.000 1.317 820 N HN 0.511 nan 8.380 nan 0.000 0.525 821 N N -0.262 118.411 118.700 -0.045 0.000 3.002 821 N HA 0.194 4.933 4.740 -0.002 0.000 0.331 821 N C 1.026 176.494 175.510 -0.070 0.000 1.384 821 N CA -0.580 52.434 53.050 -0.060 0.000 0.780 821 N CB 0.206 38.667 38.487 -0.043 0.000 1.492 821 N HN 0.039 nan 8.380 nan 0.000 0.608 822 E N -1.180 118.959 120.200 -0.101 0.000 2.409 822 E HA -0.137 4.212 4.350 -0.002 0.000 0.198 822 E C 0.552 177.146 176.600 -0.010 0.000 1.024 822 E CA 1.900 58.207 56.400 -0.155 0.000 0.861 822 E CB -0.816 28.779 29.700 -0.175 0.000 0.788 822 E HN 0.812 nan 8.360 nan 0.000 0.521 823 T N -2.515 112.069 114.554 0.051 0.000 2.958 823 T HA 0.351 4.700 4.350 -0.002 0.000 0.256 823 T C 0.290 175.110 174.700 0.200 0.000 0.983 823 T CA -0.323 61.862 62.100 0.142 0.000 0.924 823 T CB 0.213 69.137 68.868 0.093 0.000 1.136 823 T HN 0.072 nan 8.240 nan 0.000 0.506 824 L N 1.389 122.695 121.223 0.139 0.000 2.436 824 L HA 0.650 4.989 4.340 -0.002 0.000 0.268 824 L C -1.919 175.026 176.870 0.126 0.000 0.974 824 L CA -0.514 54.415 54.840 0.148 0.000 0.826 824 L CB 2.374 44.475 42.059 0.071 0.000 1.291 824 L HN 0.162 nan 8.230 nan 0.000 0.406 825 Q N 3.058 122.975 119.800 0.194 0.000 2.274 825 Q HA 0.716 5.055 4.340 -0.002 0.000 0.268 825 Q C -1.533 174.578 176.000 0.185 0.000 1.015 825 Q CA -0.579 55.325 55.803 0.169 0.000 0.775 825 Q CB 2.339 31.254 28.738 0.295 0.000 1.256 825 Q HN 0.641 nan 8.270 nan 0.000 0.442 826 S N 1.641 117.287 115.700 -0.090 0.000 2.533 826 S HA 0.717 5.186 4.470 -0.002 0.000 0.271 826 S C -1.599 172.733 174.600 -0.447 0.000 1.143 826 S CA -0.466 57.641 58.200 -0.155 0.000 0.891 826 S CB 1.627 64.859 63.200 0.053 0.000 1.105 826 S HN 0.309 nan 8.310 nan 0.000 0.468 827 V N 4.505 124.104 119.914 -0.525 0.000 2.709 827 V HA 0.576 4.694 4.120 -0.002 0.000 0.308 827 V C -1.418 174.658 176.094 -0.031 0.000 1.062 827 V CA -0.712 61.327 62.300 -0.435 0.000 0.901 827 V CB 1.833 33.257 31.823 -0.666 0.000 1.003 827 V HN 0.869 nan 8.190 nan 0.000 0.425 828 Y N 3.034 123.226 120.300 -0.180 0.000 2.364 828 Y HA 0.602 5.151 4.550 -0.002 0.000 0.340 828 Y C -0.500 175.259 175.900 -0.234 0.000 0.975 828 Y CA -1.431 56.504 58.100 -0.274 0.000 1.089 828 Y CB 1.796 40.065 38.460 -0.317 0.000 1.192 828 Y HN 0.696 nan 8.280 nan 0.000 0.454 829 D N 5.024 125.007 120.400 -0.695 0.000 2.485 829 D HA 0.332 4.970 4.640 -0.002 0.000 0.229 829 D C 0.630 176.292 176.300 -1.063 0.000 1.101 829 D CA 0.236 53.861 54.000 -0.626 0.000 0.906 829 D CB 1.226 41.855 40.800 -0.285 0.000 1.019 829 D HN 0.815 nan 8.370 nan 0.000 0.516 830 A N 4.335 126.425 122.820 -1.216 0.000 1.978 830 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 830 A C 2.025 179.358 177.584 -0.418 0.000 1.170 830 A CA 1.333 52.803 52.037 -0.945 0.000 0.636 830 A CB -0.203 18.514 19.000 -0.471 0.000 0.810 830 A HN 0.540 nan 8.150 nan 0.000 0.448 831 K N -0.797 119.413 120.400 -0.316 0.000 2.057 831 K HA -0.118 4.201 4.320 -0.002 0.000 0.206 831 K C 2.168 178.678 176.600 -0.150 0.000 1.050 831 K CA 1.522 57.701 56.287 -0.180 0.000 0.935 831 K CB -0.130 32.285 32.500 -0.141 0.000 0.715 831 K HN 0.610 nan 8.250 nan 0.000 0.439 832 Q N -1.206 118.486 119.800 -0.181 0.000 2.302 832 Q HA 0.060 4.399 4.340 -0.002 0.000 0.202 832 Q C 0.476 176.415 176.000 -0.100 0.000 0.936 832 Q CA 0.705 56.439 55.803 -0.114 0.000 0.886 832 Q CB 0.732 29.415 28.738 -0.092 0.000 0.986 832 Q HN 0.573 nan 8.270 nan 0.000 0.487 833 G N 0.959 109.641 108.800 -0.197 0.000 2.212 833 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.255 833 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.255 833 G C -0.358 174.504 174.900 -0.063 0.000 1.062 833 G CA 0.036 45.070 45.100 -0.110 0.000 0.815 833 G HN 0.172 nan 8.290 nan 0.000 0.497 834 V N 0.730 120.549 119.914 -0.159 0.000 2.604 834 V HA 0.752 4.871 4.120 -0.002 0.000 0.305 834 V C 0.010 176.167 176.094 0.106 0.000 1.043 834 V CA -1.027 61.315 62.300 0.071 0.000 0.888 834 V CB 1.778 33.646 31.823 0.076 0.000 0.995 834 V HN 0.327 nan 8.190 nan 0.000 0.429 835 W N 2.020 123.542 121.300 0.370 0.000 2.666 835 W HA 0.701 5.359 4.660 -0.002 0.000 0.334 835 W C 0.256 176.975 176.519 0.335 0.000 1.051 835 W CA -0.804 56.773 57.345 0.387 0.000 1.224 835 W CB 2.516 32.239 29.460 0.439 0.000 1.405 835 W HN 0.729 nan 8.180 nan 0.000 0.513 836 G N 3.095 112.243 108.800 0.580 0.000 2.417 836 G HA2 0.766 4.725 3.960 -0.002 0.000 0.320 836 G HA3 0.766 4.725 3.960 -0.002 0.000 0.320 836 G C -1.379 173.939 174.900 0.696 0.000 1.204 836 G CA -0.567 44.931 45.100 0.663 0.000 0.923 836 G HN 0.370 nan 8.290 nan 0.000 0.466 837 I N 1.557 122.491 120.570 0.608 0.000 2.569 837 I HA 0.369 4.538 4.170 -0.002 0.000 0.290 837 I C -0.797 175.625 176.117 0.508 0.000 1.088 837 I CA -1.110 60.497 61.300 0.511 0.000 1.047 837 I CB 2.712 40.880 38.000 0.280 0.000 1.237 837 I HN 0.121 nan 8.210 nan 0.000 0.421 838 V N 5.577 125.769 119.914 0.463 0.000 2.444 838 V HA 0.424 4.543 4.120 -0.002 0.000 0.294 838 V C -0.318 176.022 176.094 0.409 0.000 1.022 838 V CA -0.726 61.816 62.300 0.405 0.000 0.850 838 V CB 1.865 33.902 31.823 0.356 0.000 0.992 838 V HN 0.622 nan 8.190 nan 0.000 0.426 839 K N 3.427 124.074 120.400 0.412 0.000 2.323 839 K HA 0.465 4.784 4.320 -0.002 0.000 0.259 839 K C -0.618 176.132 176.600 0.250 0.000 0.947 839 K CA -0.606 55.887 56.287 0.343 0.000 0.819 839 K CB 1.906 34.597 32.500 0.318 0.000 1.109 839 K HN 0.593 nan 8.250 nan 0.000 0.429 840 Y N 0.881 121.231 120.300 0.083 0.000 2.482 840 Y HA -0.012 4.537 4.550 -0.002 0.000 0.270 840 Y C 0.263 176.078 175.900 -0.142 0.000 1.152 840 Y CA 0.027 58.044 58.100 -0.138 0.000 1.292 840 Y CB 0.394 38.764 38.460 -0.151 0.000 1.070 840 Y HN 0.668 nan 8.280 nan 0.000 0.528 841 D N -3.344 117.104 120.400 0.080 0.000 2.610 841 D HA 0.142 4.780 4.640 -0.002 0.000 0.271 841 D C -0.566 175.767 176.300 0.055 0.000 1.174 841 D CA -0.706 53.317 54.000 0.037 0.000 0.949 841 D CB 0.476 41.302 40.800 0.044 0.000 1.430 841 D HN -0.249 nan 8.370 nan 0.000 0.467 842 D N -0.300 120.122 120.400 0.035 0.000 2.370 842 D HA 0.095 4.734 4.640 -0.002 0.000 0.230 842 D C 0.188 176.502 176.300 0.022 0.000 1.143 842 D CA 0.079 54.102 54.000 0.039 0.000 0.834 842 D CB -0.126 40.690 40.800 0.025 0.000 0.944 842 D HN 0.421 nan 8.370 nan 0.000 0.504 843 S N -0.680 115.033 115.700 0.020 0.000 2.593 843 S HA 0.229 4.698 4.470 -0.002 0.000 0.269 843 S C 0.444 175.036 174.600 -0.013 0.000 1.334 843 S CA -0.774 57.426 58.200 0.000 0.000 1.015 843 S CB 1.739 64.939 63.200 -0.000 0.000 0.912 843 S HN -0.108 nan 8.310 nan 0.000 0.541 844 V N 2.738 122.631 119.914 -0.034 0.000 2.439 844 V HA 0.246 4.365 4.120 -0.002 0.000 0.271 844 V C 0.213 176.259 176.094 -0.079 0.000 1.040 844 V CA -0.158 62.105 62.300 -0.061 0.000 1.002 844 V CB 0.388 32.168 31.823 -0.072 0.000 1.000 844 V HN 0.925 nan 8.190 nan 0.000 0.477 845 S N 3.658 119.298 115.700 -0.101 0.000 2.433 845 S HA 0.403 4.872 4.470 -0.002 0.000 0.310 845 S C 0.222 174.700 174.600 -0.203 0.000 1.097 845 S CA -0.484 57.639 58.200 -0.128 0.000 1.103 845 S CB 1.204 64.338 63.200 -0.110 0.000 0.992 845 S HN 0.787 nan 8.310 nan 0.000 0.469 846 T N 4.719 119.143 114.554 -0.217 0.000 2.771 846 T HA 0.407 4.756 4.350 -0.002 0.000 0.291 846 T C -0.136 174.328 174.700 -0.394 0.000 0.954 846 T CA -0.417 61.501 62.100 -0.304 0.000 1.045 846 T CB 0.152 68.880 68.868 -0.234 0.000 0.917 846 T HN 0.344 nan 8.240 nan 0.000 0.484 847 I N 2.764 122.927 120.570 -0.677 0.000 2.362 847 I HA 0.275 4.443 4.170 -0.002 0.000 0.289 847 I C 0.894 176.522 176.117 -0.815 0.000 0.994 847 I CA -0.596 60.217 61.300 -0.811 0.000 1.158 847 I CB 0.792 38.048 38.000 -1.240 0.000 1.315 847 I HN 0.774 nan 8.210 nan 0.000 0.451 848 S N 4.530 119.982 115.700 -0.413 0.000 3.473 848 S HA -0.289 4.180 4.470 -0.002 0.000 0.339 848 S C 0.910 175.375 174.600 -0.225 0.000 1.148 848 S CA 1.284 59.339 58.200 -0.241 0.000 0.969 848 S CB -1.525 61.600 63.200 -0.125 0.000 0.936 848 S HN 0.967 nan 8.310 nan 0.000 0.530 849 N N -0.239 118.301 118.700 -0.268 0.000 2.721 849 N HA -0.264 4.475 4.740 -0.002 0.000 0.249 849 N C 0.390 175.794 175.510 -0.176 0.000 1.072 849 N CA 1.906 54.838 53.050 -0.196 0.000 0.710 849 N CB -0.833 37.590 38.487 -0.106 0.000 0.993 849 N HN 0.823 nan 8.380 nan 0.000 0.547 850 Q N -1.722 117.898 119.800 -0.300 0.000 2.384 850 Q HA 0.264 4.603 4.340 -0.002 0.000 0.264 850 Q C -0.182 175.721 176.000 -0.162 0.000 0.825 850 Q CA 0.774 56.496 55.803 -0.134 0.000 0.984 850 Q CB 0.735 29.494 28.738 0.035 0.000 1.183 850 Q HN 0.466 nan 8.270 nan 0.000 0.537 851 F N -1.257 118.433 119.950 -0.434 0.000 2.779 851 F HA 0.573 5.099 4.527 -0.002 0.000 0.316 851 F C -1.852 173.608 175.800 -0.565 0.000 1.164 851 F CA -1.252 56.368 58.000 -0.632 0.000 0.924 851 F CB 1.088 39.515 39.000 -0.955 0.000 1.348 851 F HN -0.337 nan 8.300 nan 0.000 0.467 852 Q N 1.411 121.001 119.800 -0.349 0.000 2.375 852 Q HA 0.717 5.056 4.340 -0.002 0.000 0.271 852 Q C -1.394 174.480 176.000 -0.211 0.000 1.074 852 Q CA -1.471 54.160 55.803 -0.287 0.000 0.808 852 Q CB 3.366 31.946 28.738 -0.263 0.000 1.327 852 Q HN 0.722 nan 8.270 nan 0.000 0.441 853 V N 0.098 119.912 119.914 -0.167 0.000 2.459 853 V HA 0.451 4.570 4.120 -0.002 0.000 0.295 853 V C 0.134 176.164 176.094 -0.106 0.000 1.029 853 V CA -0.647 61.541 62.300 -0.187 0.000 0.874 853 V CB 0.960 32.454 31.823 -0.548 0.000 0.985 853 V HN 0.825 nan 8.190 nan 0.000 0.438 854 L N 1.471 122.688 121.223 -0.010 0.000 2.664 854 L HA 0.472 4.811 4.340 -0.002 0.000 0.233 854 L C 0.784 177.690 176.870 0.059 0.000 1.113 854 L CA 0.216 55.059 54.840 0.005 0.000 0.896 854 L CB -0.055 41.989 42.059 -0.025 0.000 1.163 854 L HN 0.636 nan 8.230 nan 0.000 0.497 855 K N 0.985 121.483 120.400 0.163 0.000 2.426 855 K HA 0.405 4.724 4.320 -0.002 0.000 0.251 855 K C -0.634 176.167 176.600 0.336 0.000 0.941 855 K CA -0.922 55.468 56.287 0.171 0.000 0.808 855 K CB 2.833 35.355 32.500 0.038 0.000 1.265 855 K HN -0.095 nan 8.250 nan 0.000 0.432 856 R N 0.781 121.421 120.500 0.233 0.000 2.585 856 R HA 0.211 4.550 4.340 -0.002 0.000 0.275 856 R C 0.013 176.547 176.300 0.390 0.000 1.018 856 R CA 1.187 57.425 56.100 0.230 0.000 1.072 856 R CB 0.056 30.379 30.300 0.038 0.000 0.953 856 R HN 0.868 nan 8.270 nan 0.000 0.419 857 G N 1.272 110.343 108.800 0.452 0.000 2.362 857 G HA2 0.114 4.073 3.960 -0.002 0.000 0.288 857 G HA3 0.114 4.073 3.960 -0.002 0.000 0.288 857 G C -1.746 173.231 174.900 0.128 0.000 1.305 857 G CA -0.501 44.718 45.100 0.199 0.000 0.910 857 G HN 0.551 nan 8.290 nan 0.000 0.518 858 V N 0.530 120.316 119.914 -0.213 0.000 2.459 858 V HA 0.755 4.874 4.120 -0.002 0.000 0.295 858 V C -1.014 175.055 176.094 -0.043 0.000 1.029 858 V CA -0.635 61.651 62.300 -0.022 0.000 0.874 858 V CB 1.118 32.880 31.823 -0.100 0.000 0.985 858 V HN 0.663 nan 8.190 nan 0.000 0.438 859 Y N 1.192 121.597 120.300 0.176 0.000 2.499 859 Y HA 0.727 5.276 4.550 -0.002 0.000 0.347 859 Y C 0.297 176.324 175.900 0.212 0.000 0.987 859 Y CA -1.042 57.191 58.100 0.221 0.000 1.044 859 Y CB 2.506 41.136 38.460 0.283 0.000 1.245 859 Y HN 0.509 nan 8.280 nan 0.000 0.461 860 T N 4.212 118.970 114.554 0.340 0.000 2.949 860 T HA 0.643 4.992 4.350 -0.002 0.000 0.300 860 T C -0.786 174.065 174.700 0.252 0.000 0.988 860 T CA -0.420 61.852 62.100 0.286 0.000 0.993 860 T CB 0.394 69.371 68.868 0.182 0.000 0.984 860 T HN 0.396 nan 8.240 nan 0.000 0.442 861 I N 2.466 123.226 120.570 0.317 0.000 2.545 861 I HA 0.597 4.766 4.170 -0.002 0.000 0.292 861 I C -0.067 176.290 176.117 0.399 0.000 1.040 861 I CA -0.985 60.458 61.300 0.239 0.000 1.068 861 I CB 2.430 40.455 38.000 0.042 0.000 1.251 861 I HN 0.293 nan 8.210 nan 0.000 0.424 862 R N 5.139 125.811 120.500 0.287 0.000 2.534 862 R HA 0.438 4.777 4.340 -0.002 0.000 0.301 862 R C -1.086 175.398 176.300 0.306 0.000 0.961 862 R CA -0.802 55.480 56.100 0.303 0.000 0.871 862 R CB 1.715 32.107 30.300 0.152 0.000 1.170 862 R HN 0.553 nan 8.270 nan 0.000 0.446 863 K N 3.321 123.944 120.400 0.372 0.000 2.240 863 K HA 0.191 4.510 4.320 -0.002 0.000 0.271 863 K C -1.075 175.529 176.600 0.007 0.000 1.018 863 K CA -0.335 56.017 56.287 0.108 0.000 0.874 863 K CB 1.180 33.877 32.500 0.327 0.000 1.098 863 K HN 0.602 nan 8.250 nan 0.000 0.458 864 E N 3.630 123.771 120.200 -0.099 0.000 2.489 864 E HA 0.239 4.588 4.350 -0.002 0.000 0.232 864 E C 0.122 176.674 176.600 -0.081 0.000 0.990 864 E CA -0.401 55.968 56.400 -0.052 0.000 0.768 864 E CB 1.306 30.988 29.700 -0.029 0.000 1.270 864 E HN 1.018 nan 8.360 nan 0.000 0.423 865 G N 3.167 111.929 108.800 -0.063 0.000 2.552 865 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.267 865 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.267 865 G C 0.395 175.236 174.900 -0.099 0.000 1.174 865 G CA 0.120 45.189 45.100 -0.051 0.000 0.955 865 G HN 0.537 nan 8.290 nan 0.000 0.546 866 D N 1.833 122.183 120.400 -0.083 0.000 2.340 866 D HA 0.224 4.863 4.640 -0.002 0.000 0.217 866 D C 0.546 176.765 176.300 -0.136 0.000 1.081 866 D CA 0.276 54.228 54.000 -0.079 0.000 0.842 866 D CB 0.139 40.941 40.800 0.004 0.000 0.934 866 D HN 0.374 nan 8.370 nan 0.000 0.511 867 E N -0.056 120.028 120.200 -0.193 0.000 2.248 867 E HA 0.247 4.596 4.350 -0.002 0.000 0.272 867 E C -0.828 175.565 176.600 -0.345 0.000 1.008 867 E CA -0.425 55.885 56.400 -0.150 0.000 0.856 867 E CB 1.488 31.148 29.700 -0.068 0.000 1.120 867 E HN 0.038 nan 8.360 nan 0.000 0.397 868 Y N 0.465 120.748 120.300 -0.028 0.000 2.354 868 Y HA 0.236 4.785 4.550 -0.002 0.000 0.330 868 Y C 0.201 175.972 175.900 -0.216 0.000 1.011 868 Y CA -0.655 57.361 58.100 -0.140 0.000 1.099 868 Y CB 1.752 40.030 38.460 -0.304 0.000 1.179 868 Y HN 0.188 nan 8.280 nan 0.000 0.442 869 K N 4.923 125.320 120.400 -0.004 0.000 2.234 869 K HA 0.659 4.978 4.320 -0.002 0.000 0.277 869 K C -1.249 175.294 176.600 -0.095 0.000 1.038 869 K CA -0.248 56.014 56.287 -0.042 0.000 0.888 869 K CB 0.592 33.095 32.500 0.005 0.000 1.091 869 K HN 0.702 nan 8.250 nan 0.000 0.467 870 I N 2.681 123.165 120.570 -0.144 0.000 2.493 870 I HA 0.434 4.603 4.170 -0.002 0.000 0.298 870 I C -0.540 175.573 176.117 -0.006 0.000 0.998 870 I CA -0.901 60.320 61.300 -0.132 0.000 1.137 870 I CB 2.131 39.977 38.000 -0.256 0.000 1.310 870 I HN 0.638 nan 8.210 nan 0.000 0.445 871 A N 5.616 128.473 122.820 0.061 0.000 2.605 871 A HA 0.519 4.838 4.320 -0.002 0.000 0.293 871 A C -1.473 176.167 177.584 0.094 0.000 1.216 871 A CA -0.338 51.738 52.037 0.065 0.000 0.742 871 A CB 0.405 19.433 19.000 0.046 0.000 1.170 871 A HN 0.626 nan 8.150 nan 0.000 0.443 872 Y N 2.149 122.411 120.300 -0.063 0.000 2.409 872 Y HA 0.709 5.258 4.550 -0.002 0.000 0.339 872 Y C -1.594 174.267 175.900 -0.064 0.000 1.033 872 Y CA -1.383 56.588 58.100 -0.215 0.000 1.094 872 Y CB 1.478 39.756 38.460 -0.303 0.000 1.210 872 Y HN 0.615 nan 8.280 nan 0.000 0.456 873 Y N 5.630 125.172 120.300 -1.264 0.000 2.401 873 Y HA 0.318 4.867 4.550 -0.002 0.000 0.330 873 Y C -1.487 173.780 175.900 -1.056 0.000 1.071 873 Y CA -1.486 56.060 58.100 -0.923 0.000 1.049 873 Y CB 1.426 39.609 38.460 -0.461 0.000 1.239 873 Y HN 0.793 nan 8.280 nan 0.000 0.437 874 N N 8.216 126.223 118.700 -1.154 0.000 2.527 874 N HA 0.293 5.032 4.740 -0.002 0.000 0.236 874 N C -1.983 172.900 175.510 -1.045 0.000 0.999 874 N CA -2.107 50.491 53.050 -0.755 0.000 0.935 874 N CB 1.356 39.676 38.487 -0.278 0.000 1.132 874 N HN 0.364 nan 8.380 nan 0.000 0.511 875 P HA -0.155 nan 4.420 nan 0.000 0.220 875 P C 0.289 177.353 177.300 -0.392 0.000 1.148 875 P CA 1.291 63.899 63.100 -0.821 0.000 0.803 875 P CB 0.406 31.720 31.700 -0.644 0.000 0.782 876 E N -0.110 119.963 120.200 -0.212 0.000 2.046 876 E HA -0.086 4.263 4.350 -0.002 0.000 0.190 876 E C 1.981 178.535 176.600 -0.076 0.000 0.982 876 E CA 1.896 58.262 56.400 -0.056 0.000 0.800 876 E CB -0.516 29.218 29.700 0.057 0.000 0.756 876 E HN 0.376 nan 8.360 nan 0.000 0.449 877 T N -2.099 112.387 114.554 -0.114 0.000 3.065 877 T HA 0.013 4.362 4.350 -0.002 0.000 0.252 877 T C 0.508 175.156 174.700 -0.086 0.000 1.099 877 T CA -0.104 61.954 62.100 -0.070 0.000 1.063 877 T CB 0.099 68.942 68.868 -0.042 0.000 0.948 877 T HN 0.076 nan 8.240 nan 0.000 0.506 878 Q N 0.676 120.349 119.800 -0.213 0.000 2.463 878 Q HA -0.156 4.182 4.340 -0.002 0.000 0.299 878 Q C -0.688 175.329 176.000 0.028 0.000 1.353 878 Q CA 0.688 56.418 55.803 -0.121 0.000 0.828 878 Q CB -1.729 27.053 28.738 0.073 0.000 1.157 878 Q HN 0.750 nan 8.270 nan 0.000 0.436 879 E N -0.837 119.300 120.200 -0.106 0.000 2.408 879 E HA 0.585 4.934 4.350 -0.002 0.000 0.275 879 E C -0.663 175.957 176.600 0.033 0.000 0.935 879 E CA -0.328 56.094 56.400 0.037 0.000 0.775 879 E CB 2.219 31.941 29.700 0.037 0.000 1.277 879 E HN 0.108 nan 8.360 nan 0.000 0.455 880 S N 0.112 115.892 115.700 0.134 0.000 2.505 880 S HA 0.907 5.376 4.470 -0.002 0.000 0.273 880 S C -1.085 173.687 174.600 0.288 0.000 1.123 880 S CA 0.290 58.621 58.200 0.219 0.000 1.006 880 S CB 1.046 64.357 63.200 0.185 0.000 1.243 880 S HN 0.600 nan 8.310 nan 0.000 0.498 881 A N 0.578 123.560 122.820 0.271 0.000 2.590 881 A HA 0.657 4.976 4.320 -0.002 0.000 0.294 881 A C -3.163 174.458 177.584 0.060 0.000 1.046 881 A CA -1.124 50.987 52.037 0.122 0.000 0.684 881 A CB -0.017 19.009 19.000 0.043 0.000 1.279 881 A HN 0.555 nan 8.150 nan 0.000 0.415 882 P HA 0.111 nan 4.420 nan 0.000 0.265 882 P C 0.007 177.317 177.300 0.016 0.000 1.187 882 P CA 0.154 63.270 63.100 0.027 0.000 0.766 882 P CB 0.544 32.257 31.700 0.022 0.000 0.820 883 D N 2.081 122.500 120.400 0.032 0.000 2.133 883 D HA -0.223 4.416 4.640 -0.002 0.000 0.192 883 D C 1.847 178.196 176.300 0.082 0.000 1.001 883 D CA 1.416 55.447 54.000 0.051 0.000 0.844 883 D CB -0.374 40.454 40.800 0.046 0.000 0.944 883 D HN 0.558 nan 8.370 nan 0.000 0.447 884 Q N 1.250 121.087 119.800 0.060 0.000 2.297 884 Q HA -0.177 4.161 4.340 -0.002 0.000 0.208 884 Q C 1.450 177.460 176.000 0.015 0.000 0.981 884 Q CA 1.236 57.068 55.803 0.048 0.000 0.876 884 Q CB -0.481 28.276 28.738 0.032 0.000 0.921 884 Q HN 0.420 nan 8.270 nan 0.000 0.446 885 E N 0.447 120.643 120.200 -0.007 0.000 2.216 885 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 885 E C 1.812 178.370 176.600 -0.070 0.000 0.988 885 E CA 1.312 57.688 56.400 -0.040 0.000 0.834 885 E CB 0.451 30.118 29.700 -0.056 0.000 0.772 885 E HN 0.429 nan 8.360 nan 0.000 0.479 886 V N -2.697 117.175 119.914 -0.069 0.000 3.502 886 V HA 0.319 4.438 4.120 -0.002 0.000 0.288 886 V C -0.094 176.097 176.094 0.161 0.000 1.461 886 V CA -0.469 61.804 62.300 -0.046 0.000 1.029 886 V CB 0.101 31.701 31.823 -0.372 0.000 0.843 886 V HN 0.026 nan 8.190 nan 0.000 0.438 887 F N 1.502 121.426 119.950 -0.045 0.000 2.578 887 F HA 0.779 5.305 4.527 -0.002 0.000 0.311 887 F C -0.735 175.015 175.800 -0.083 0.000 1.094 887 F CA -0.903 57.054 58.000 -0.072 0.000 0.923 887 F CB 1.941 40.880 39.000 -0.102 0.000 1.230 887 F HN -0.002 nan 8.300 nan 0.000 0.450 888 K N 5.778 125.621 120.400 -0.928 0.000 2.581 888 K HA 0.274 4.593 4.320 -0.002 0.000 0.249 888 K C -1.691 174.405 176.600 -0.839 0.000 0.966 888 K CA -0.822 55.080 56.287 -0.642 0.000 0.811 888 K CB 1.713 34.028 32.500 -0.310 0.000 1.223 888 K HN 0.767 nan 8.250 nan 0.000 0.438 889 K N 5.356 125.418 120.400 -0.564 0.000 2.249 889 K HA 0.278 4.597 4.320 -0.002 0.000 0.280 889 K C -0.441 176.057 176.600 -0.170 0.000 1.033 889 K CA -0.495 55.595 56.287 -0.328 0.000 0.946 889 K CB 0.648 33.144 32.500 -0.008 0.000 1.005 889 K HN 0.551 nan 8.250 nan 0.000 0.469 890 L N 2.560 123.705 121.223 -0.130 0.000 2.439 890 L HA 0.435 4.774 4.340 -0.002 0.000 0.261 890 L C 0.568 177.420 176.870 -0.031 0.000 1.153 890 L CA 0.334 55.118 54.840 -0.092 0.000 0.808 890 L CB 1.228 43.223 42.059 -0.107 0.000 1.126 890 L HN 0.982 nan 8.230 nan 0.000 0.460 891 E N 0.000 120.183 120.200 -0.029 0.000 2.725 891 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 891 E CA 0.000 nan 56.400 nan 0.000 0.976 891 E CB 0.000 nan 29.700 nan 0.000 0.812 891 E HN 0.000 nan 8.360 nan 0.000 0.440