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 3e87_1_B DATA FIRST_RESID 146 DATA SEQUENCE KVTMNDFDYL KLLGKGTFGK VILVREKATG RYYAMKILRK EVIIAKDEVA DATA SEQUENCE HTVTESRVLQ NTRHPFLTAL KYAFQTHDRL CFVMEYANGG ELFFHLSRER DATA SEQUENCE VFTEERARFY GAEIVSALEY LHSRDVVYRD IKLENLMLDK DGHIKITDFG DATA SEQUENCE LCKEGISDGA TMKXFCGTPE YLAPEVLEDN DYGRAVDWWG LGVVMYEMMC DATA SEQUENCE GRLPFYNQDH ERLFELILME EIRFPRTLSP EAKSLLAGLL KKDPKQRLGG DATA SEQUENCE GPSDAKEVME HRFFLSINWQ DVVQKKLLPP FKPQVTSEVD TRYFDDEFTA DATA SEQUENCE QSITIXPPXX XXXXXXXXXX QRTHFPQFDY SASIR 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 146 K HA 0.000 nan 4.320 nan 0.000 0.191 146 K C 0.000 176.484 176.600 -0.193 0.000 0.988 146 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 146 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 147 V N 2.258 121.989 119.914 -0.305 0.000 2.686 147 V HA 0.459 4.578 4.120 -0.002 0.000 0.295 147 V C 0.445 176.116 176.094 -0.705 0.000 1.057 147 V CA -0.096 61.845 62.300 -0.598 0.000 1.012 147 V CB 1.303 32.589 31.823 -0.894 0.000 1.006 147 V HN 0.981 nan 8.190 nan 0.000 0.477 148 T N 1.083 115.259 114.554 -0.631 0.000 2.864 148 T HA 0.485 4.834 4.350 -0.002 0.000 0.289 148 T C 0.562 175.199 174.700 -0.105 0.000 1.082 148 T CA -0.792 61.114 62.100 -0.324 0.000 1.009 148 T CB 1.525 70.327 68.868 -0.110 0.000 1.234 148 T HN 0.288 nan 8.240 nan 0.000 0.526 149 M N 1.968 121.696 119.600 0.214 0.000 2.108 149 M HA -0.040 4.438 4.480 -0.002 0.000 0.261 149 M C 1.797 178.346 176.300 0.415 0.000 1.066 149 M CA 1.727 57.285 55.300 0.430 0.000 1.107 149 M CB -0.697 32.078 32.600 0.293 0.000 1.356 149 M HN 0.762 nan 8.290 nan 0.000 0.406 150 N N -1.131 117.684 118.700 0.191 0.000 2.521 150 N HA -0.099 4.640 4.740 -0.002 0.000 0.188 150 N C 0.166 175.668 175.510 -0.012 0.000 1.146 150 N CA 0.694 53.817 53.050 0.123 0.000 0.893 150 N CB -0.650 37.871 38.487 0.057 0.000 0.975 150 N HN 0.369 nan 8.380 nan 0.000 0.451 151 D N -0.162 120.153 120.400 -0.143 0.000 2.355 151 D HA 0.087 4.726 4.640 -0.002 0.000 0.218 151 D C -0.416 175.437 176.300 -0.745 0.000 1.004 151 D CA 0.397 54.095 54.000 -0.504 0.000 0.880 151 D CB 0.051 40.373 40.800 -0.796 0.000 0.911 151 D HN 0.231 nan 8.370 nan 0.000 0.528 152 F N 0.601 120.492 119.950 -0.098 0.000 2.563 152 F HA 0.287 4.812 4.527 -0.003 0.000 0.316 152 F C 0.432 176.054 175.800 -0.297 0.000 1.076 152 F CA -1.252 56.603 58.000 -0.241 0.000 0.921 152 F CB 1.547 40.303 39.000 -0.408 0.000 1.209 152 F HN -0.388 nan 8.300 nan 0.000 0.462 153 D N 1.018 121.361 120.400 -0.095 0.000 2.210 153 D HA 0.177 4.816 4.640 -0.002 0.000 0.249 153 D C -1.128 175.040 176.300 -0.221 0.000 1.062 153 D CA 0.012 53.977 54.000 -0.058 0.000 0.891 153 D CB 1.322 42.120 40.800 -0.004 0.000 1.186 153 D HN 0.361 nan 8.370 nan 0.000 0.432 154 Y N 1.390 121.752 120.300 0.103 0.000 2.369 154 Y HA 0.224 4.774 4.550 0.000 0.000 0.337 154 Y C 1.056 176.989 175.900 0.056 0.000 0.961 154 Y CA -0.473 57.674 58.100 0.077 0.000 1.186 154 Y CB 1.159 39.659 38.460 0.067 0.000 1.139 154 Y HN 0.201 nan 8.280 nan 0.000 0.494 155 L N 1.777 123.077 121.223 0.128 0.000 2.435 155 L HA 0.336 4.674 4.340 -0.002 0.000 0.195 155 L C 0.139 177.044 176.870 0.059 0.000 1.072 155 L CA 0.462 55.352 54.840 0.084 0.000 0.833 155 L CB 0.305 42.403 42.059 0.065 0.000 1.081 155 L HN 0.308 nan 8.230 nan 0.000 0.485 156 K N 0.709 121.124 120.400 0.025 0.000 2.525 156 K HA 0.384 4.703 4.320 -0.002 0.000 0.254 156 K C -1.656 174.938 176.600 -0.010 0.000 0.934 156 K CA -0.797 55.494 56.287 0.006 0.000 0.802 156 K CB 3.152 35.634 32.500 -0.030 0.000 1.295 156 K HN -0.173 nan 8.250 nan 0.000 0.433 157 L N 4.386 125.628 121.223 0.030 0.000 2.369 157 L HA 0.177 4.516 4.340 -0.002 0.000 0.279 157 L C 0.269 177.139 176.870 -0.001 0.000 1.108 157 L CA 0.414 55.274 54.840 0.033 0.000 0.852 157 L CB 0.190 42.311 42.059 0.104 0.000 1.169 157 L HN 0.737 nan 8.230 nan 0.000 0.452 158 L N 4.564 125.708 121.223 -0.131 0.000 2.408 158 L HA 0.438 4.777 4.340 -0.002 0.000 0.215 158 L C 0.978 177.646 176.870 -0.338 0.000 1.081 158 L CA 0.354 55.039 54.840 -0.258 0.000 0.840 158 L CB -0.157 41.617 42.059 -0.475 0.000 1.002 158 L HN 0.777 nan 8.230 nan 0.000 0.468 159 G N 0.092 108.634 108.800 -0.429 0.000 2.718 159 G HA2 0.539 4.498 3.960 -0.002 0.000 0.295 159 G HA3 0.539 4.498 3.960 -0.002 0.000 0.295 159 G C -1.849 172.780 174.900 -0.453 0.000 1.421 159 G CA -0.314 44.323 45.100 -0.773 0.000 0.902 159 G HN -0.152 nan 8.290 nan 0.000 0.501 160 K N 0.078 120.223 120.400 -0.426 0.000 2.546 160 K HA 0.769 5.088 4.320 -0.002 0.000 0.264 160 K C -0.208 176.440 176.600 0.079 0.000 0.937 160 K CA -0.150 56.130 56.287 -0.011 0.000 0.833 160 K CB 2.248 34.864 32.500 0.194 0.000 1.378 160 K HN 1.306 nan 8.250 nan 0.000 0.432 161 G N -0.259 108.594 108.800 0.088 0.000 2.435 161 G HA2 0.116 4.075 3.960 -0.002 0.000 0.296 161 G HA3 0.116 4.075 3.960 -0.002 0.000 0.296 161 G C 0.412 175.379 174.900 0.111 0.000 1.240 161 G CA 0.068 45.228 45.100 0.101 0.000 0.872 161 G HN 0.563 nan 8.290 nan 0.000 0.480 162 T N -1.758 112.872 114.554 0.127 0.000 2.821 162 T HA 0.029 4.378 4.350 -0.002 0.000 0.267 162 T C 1.917 176.755 174.700 0.231 0.000 1.046 162 T CA 1.814 64.009 62.100 0.158 0.000 1.139 162 T CB -0.226 68.740 68.868 0.164 0.000 0.871 162 T HN 0.164 nan 8.240 nan 0.000 0.454 163 F N 2.408 122.362 119.950 0.007 0.000 2.293 163 F HA 0.427 4.954 4.527 0.000 0.000 0.297 163 F C 1.858 177.653 175.800 -0.007 0.000 1.089 163 F CA 0.351 58.353 58.000 0.004 0.000 1.377 163 F CB -0.296 38.709 39.000 0.008 0.000 1.051 163 F HN 0.606 nan 8.300 nan 0.000 0.511 164 G N -0.751 108.140 108.800 0.152 0.000 2.564 164 G HA2 0.295 4.254 3.960 -0.002 0.000 0.139 164 G HA3 0.295 4.254 3.960 -0.002 0.000 0.139 164 G C -1.320 173.611 174.900 0.052 0.000 1.147 164 G CA -0.314 44.822 45.100 0.060 0.000 1.031 164 G HN 0.167 nan 8.290 nan 0.000 0.482 165 K N -1.354 119.065 120.400 0.031 0.000 2.579 165 K HA 0.741 5.060 4.320 -0.002 0.000 0.284 165 K C -1.826 174.778 176.600 0.006 0.000 0.990 165 K CA -0.938 55.353 56.287 0.006 0.000 0.880 165 K CB 2.302 34.808 32.500 0.010 0.000 1.488 165 K HN 0.632 nan 8.250 nan 0.000 0.425 166 V N 2.229 122.125 119.914 -0.030 0.000 2.487 166 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 166 V C -0.621 175.454 176.094 -0.032 0.000 1.028 166 V CA -0.669 61.621 62.300 -0.017 0.000 0.860 166 V CB 1.282 33.086 31.823 -0.032 0.000 0.991 166 V HN 0.639 nan 8.190 nan 0.000 0.427 167 I N 4.741 125.315 120.570 0.008 0.000 2.545 167 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 167 I C -0.708 175.390 176.117 -0.032 0.000 1.040 167 I CA -0.982 60.325 61.300 0.012 0.000 1.068 167 I CB 2.217 40.298 38.000 0.134 0.000 1.251 167 I HN 0.442 nan 8.210 nan 0.000 0.424 168 L N 8.345 129.498 121.223 -0.117 0.000 2.433 168 L HA 0.357 4.695 4.340 -0.002 0.000 0.275 168 L C -0.205 176.613 176.870 -0.087 0.000 1.128 168 L CA 0.312 55.025 54.840 -0.211 0.000 0.875 168 L CB 0.592 42.416 42.059 -0.392 0.000 1.171 168 L HN 0.436 nan 8.230 nan 0.000 0.463 169 V N 3.243 123.122 119.914 -0.058 0.000 3.019 169 V HA 0.699 4.818 4.120 -0.002 0.000 0.317 169 V C -0.380 175.737 176.094 0.039 0.000 1.094 169 V CA -1.079 61.181 62.300 -0.065 0.000 1.000 169 V CB 1.774 33.462 31.823 -0.225 0.000 1.060 169 V HN 0.883 nan 8.190 nan 0.000 0.443 170 R N 1.411 121.898 120.500 -0.022 0.000 2.437 170 R HA 0.415 4.754 4.340 -0.002 0.000 0.310 170 R C -0.248 176.062 176.300 0.017 0.000 0.955 170 R CA -0.425 55.567 56.100 -0.180 0.000 0.851 170 R CB 1.479 31.552 30.300 -0.379 0.000 1.161 170 R HN 1.019 nan 8.270 nan 0.000 0.446 171 E N 3.833 124.103 120.200 0.117 0.000 2.265 171 E HA -0.019 4.330 4.350 -0.002 0.000 0.272 171 E C 0.130 176.652 176.600 -0.131 0.000 1.067 171 E CA 0.070 56.487 56.400 0.029 0.000 0.900 171 E CB 0.838 30.679 29.700 0.235 0.000 1.017 171 E HN 0.553 nan 8.360 nan 0.000 0.431 172 K N 3.176 123.447 120.400 -0.215 0.000 2.063 172 K HA -0.229 4.089 4.320 -0.002 0.000 0.208 172 K C 1.856 178.379 176.600 -0.129 0.000 1.048 172 K CA 1.455 57.646 56.287 -0.160 0.000 0.928 172 K CB -0.096 32.305 32.500 -0.164 0.000 0.713 172 K HN 0.574 nan 8.250 nan 0.000 0.442 173 A N 1.069 123.803 122.820 -0.143 0.000 1.877 173 A HA -0.174 4.145 4.320 -0.002 0.000 0.216 173 A C 2.262 179.815 177.584 -0.053 0.000 1.186 173 A CA 2.361 54.341 52.037 -0.094 0.000 0.620 173 A CB -0.854 18.087 19.000 -0.099 0.000 0.822 173 A HN 0.500 nan 8.150 nan 0.000 0.443 174 T N -5.302 109.233 114.554 -0.032 0.000 3.015 174 T HA 0.412 4.761 4.350 -0.002 0.000 0.250 174 T C 1.472 176.147 174.700 -0.041 0.000 1.057 174 T CA 1.113 63.209 62.100 -0.006 0.000 1.066 174 T CB 0.186 69.087 68.868 0.055 0.000 0.959 174 T HN 1.756 nan 8.240 nan 0.000 0.488 175 G N 1.876 110.621 108.800 -0.093 0.000 2.148 175 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.254 175 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.254 175 G C 0.114 174.828 174.900 -0.310 0.000 0.981 175 G CA 0.053 45.046 45.100 -0.178 0.000 0.670 175 G HN 0.688 nan 8.290 nan 0.000 0.528 176 R N -0.983 119.383 120.500 -0.225 0.000 2.500 176 R HA 0.606 4.945 4.340 -0.002 0.000 0.277 176 R C -0.452 175.569 176.300 -0.465 0.000 1.026 176 R CA -0.611 55.329 56.100 -0.267 0.000 1.058 176 R CB 0.654 30.865 30.300 -0.149 0.000 1.078 176 R HN 0.234 nan 8.270 nan 0.000 0.509 177 Y N 0.917 121.032 120.300 -0.310 0.000 2.361 177 Y HA 0.373 4.922 4.550 -0.002 0.000 0.332 177 Y C -0.374 175.237 175.900 -0.482 0.000 1.101 177 Y CA -0.248 57.692 58.100 -0.266 0.000 1.137 177 Y CB 1.064 39.420 38.460 -0.174 0.000 1.207 177 Y HN 0.421 nan 8.280 nan 0.000 0.463 178 Y N -0.242 120.156 120.300 0.163 0.000 2.615 178 Y HA 0.690 5.239 4.550 -0.002 0.000 0.341 178 Y C -0.587 175.348 175.900 0.059 0.000 1.089 178 Y CA -1.722 56.471 58.100 0.155 0.000 1.049 178 Y CB 1.742 40.287 38.460 0.143 0.000 1.296 178 Y HN 0.595 nan 8.280 nan 0.000 0.470 179 A N 2.573 125.585 122.820 0.319 0.000 2.260 179 A HA 0.643 4.961 4.320 -0.002 0.000 0.308 179 A C -0.818 176.851 177.584 0.141 0.000 1.254 179 A CA -0.533 51.618 52.037 0.190 0.000 0.874 179 A CB 0.337 19.495 19.000 0.263 0.000 1.153 179 A HN 0.766 nan 8.150 nan 0.000 0.527 180 M N 3.671 123.308 119.600 0.062 0.000 2.072 180 M HA 0.323 4.802 4.480 -0.002 0.000 0.331 180 M C -0.357 175.986 176.300 0.072 0.000 1.004 180 M CA -0.427 54.895 55.300 0.036 0.000 0.952 180 M CB 0.641 33.202 32.600 -0.065 0.000 1.511 180 M HN 0.685 nan 8.290 nan 0.000 0.422 181 K N 6.126 126.604 120.400 0.131 0.000 2.316 181 K HA 0.417 4.736 4.320 -0.002 0.000 0.289 181 K C -1.382 175.294 176.600 0.125 0.000 1.070 181 K CA -0.148 56.230 56.287 0.152 0.000 0.928 181 K CB 0.439 33.075 32.500 0.226 0.000 1.039 181 K HN 0.728 nan 8.250 nan 0.000 0.480 182 I N 6.967 127.567 120.570 0.051 0.000 2.354 182 I HA 0.245 4.414 4.170 -0.002 0.000 0.286 182 I C -0.620 175.477 176.117 -0.033 0.000 1.007 182 I CA -0.742 60.538 61.300 -0.034 0.000 1.167 182 I CB 0.987 38.958 38.000 -0.048 0.000 1.320 182 I HN 0.398 nan 8.210 nan 0.000 0.458 183 L N 6.227 127.400 121.223 -0.083 0.000 2.329 183 L HA 0.569 4.908 4.340 -0.002 0.000 0.279 183 L C 0.128 176.850 176.870 -0.246 0.000 1.014 183 L CA -0.859 53.916 54.840 -0.109 0.000 0.814 183 L CB 1.421 43.455 42.059 -0.042 0.000 1.257 183 L HN 0.508 nan 8.230 nan 0.000 0.424 184 R N 2.293 122.645 120.500 -0.245 0.000 2.248 184 R HA 0.160 4.499 4.340 -0.002 0.000 0.328 184 R C 0.606 176.711 176.300 -0.326 0.000 1.067 184 R CA -0.414 55.529 56.100 -0.260 0.000 0.924 184 R CB 1.210 31.401 30.300 -0.183 0.000 1.013 184 R HN 0.587 nan 8.270 nan 0.000 0.454 185 K N 2.030 122.223 120.400 -0.346 0.000 2.063 185 K HA -0.257 4.062 4.320 -0.002 0.000 0.208 185 K C 1.735 178.253 176.600 -0.137 0.000 1.048 185 K CA 1.538 57.637 56.287 -0.314 0.000 0.928 185 K CB 0.076 32.394 32.500 -0.303 0.000 0.713 185 K HN 0.609 nan 8.250 nan 0.000 0.442 186 E N 0.855 120.981 120.200 -0.123 0.000 2.114 186 E HA -0.224 4.125 4.350 -0.002 0.000 0.199 186 E C 1.842 178.390 176.600 -0.087 0.000 1.008 186 E CA 1.616 57.973 56.400 -0.072 0.000 0.810 186 E CB 0.121 29.783 29.700 -0.064 0.000 0.739 186 E HN 0.078 nan 8.360 nan 0.000 0.456 187 V N 1.021 120.842 119.914 -0.155 0.000 2.379 187 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 187 V C 2.373 178.315 176.094 -0.253 0.000 1.044 187 V CA 1.436 63.627 62.300 -0.183 0.000 1.036 187 V CB -0.369 31.313 31.823 -0.235 0.000 0.664 187 V HN 0.322 nan 8.190 nan 0.000 0.453 188 I N -0.202 120.143 120.570 -0.375 0.000 2.226 188 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 188 I C 2.279 178.386 176.117 -0.017 0.000 1.100 188 I CA 1.793 62.910 61.300 -0.305 0.000 1.374 188 I CB -0.272 37.579 38.000 -0.249 0.000 1.057 188 I HN 0.248 nan 8.210 nan 0.000 0.413 189 I N 0.700 121.282 120.570 0.020 0.000 2.202 189 I HA -0.237 3.932 4.170 -0.002 0.000 0.242 189 I C 2.830 178.962 176.117 0.026 0.000 1.091 189 I CA 1.247 62.572 61.300 0.043 0.000 1.368 189 I CB -0.493 37.535 38.000 0.045 0.000 1.058 189 I HN 0.141 nan 8.210 nan 0.000 0.410 190 A N 0.829 123.656 122.820 0.010 0.000 1.940 190 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 190 A C 2.185 179.797 177.584 0.048 0.000 1.176 190 A CA 1.659 53.709 52.037 0.021 0.000 0.631 190 A CB -0.433 18.574 19.000 0.011 0.000 0.814 190 A HN 0.362 nan 8.150 nan 0.000 0.446 191 K N -1.106 119.336 120.400 0.070 0.000 2.444 191 K HA 0.023 4.341 4.320 -0.002 0.000 0.193 191 K C -0.095 176.587 176.600 0.136 0.000 1.024 191 K CA 0.525 56.888 56.287 0.128 0.000 1.077 191 K CB 0.110 32.744 32.500 0.225 0.000 0.833 191 K HN 0.409 nan 8.250 nan 0.000 0.517 192 D N 1.827 122.288 120.400 0.101 0.000 2.699 192 D HA -0.142 4.496 4.640 -0.002 0.000 0.239 192 D C -0.363 176.013 176.300 0.127 0.000 1.136 192 D CA 0.595 54.646 54.000 0.086 0.000 0.668 192 D CB -0.760 40.078 40.800 0.063 0.000 1.060 192 D HN 0.172 nan 8.370 nan 0.000 0.429 193 E N -0.449 119.865 120.200 0.190 0.000 2.789 193 E HA 0.141 4.490 4.350 -0.002 0.000 0.208 193 E C 1.708 178.472 176.600 0.272 0.000 0.988 193 E CA -0.080 56.504 56.400 0.307 0.000 1.092 193 E CB 0.547 30.585 29.700 0.563 0.000 1.066 193 E HN 0.285 nan 8.360 nan 0.000 0.465 194 V N 0.753 120.765 119.914 0.162 0.000 2.427 194 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 194 V C 2.438 178.619 176.094 0.145 0.000 1.051 194 V CA 2.101 64.504 62.300 0.172 0.000 1.048 194 V CB -0.539 31.268 31.823 -0.026 0.000 0.666 194 V HN 0.307 nan 8.190 nan 0.000 0.456 195 A N -0.694 122.143 122.820 0.030 0.000 1.933 195 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 195 A C 1.984 179.586 177.584 0.031 0.000 1.175 195 A CA 2.152 54.173 52.037 -0.026 0.000 0.628 195 A CB -0.832 18.076 19.000 -0.153 0.000 0.814 195 A HN 0.721 nan 8.150 nan 0.000 0.444 196 H N -1.114 118.045 119.070 0.149 0.000 2.423 196 H HA -0.050 4.504 4.556 -0.002 0.000 0.297 196 H C 2.211 177.671 175.328 0.220 0.000 1.075 196 H CA 1.539 57.677 56.048 0.149 0.000 1.342 196 H CB 0.078 29.915 29.762 0.125 0.000 1.395 196 H HN 0.477 nan 8.280 nan 0.000 0.530 197 T N -0.222 114.585 114.554 0.421 0.000 2.857 197 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 197 T C 2.217 177.228 174.700 0.518 0.000 1.048 197 T CA 0.996 63.395 62.100 0.498 0.000 1.139 197 T CB -0.194 68.961 68.868 0.478 0.000 0.874 197 T HN 0.099 nan 8.240 nan 0.000 0.455 198 V N 1.574 121.724 119.914 0.393 0.000 2.453 198 V HA -0.143 3.976 4.120 -0.002 0.000 0.247 198 V C 2.785 179.004 176.094 0.207 0.000 1.048 198 V CA 1.752 64.243 62.300 0.318 0.000 1.049 198 V CB -1.071 30.881 31.823 0.216 0.000 0.672 198 V HN 0.485 nan 8.190 nan 0.000 0.457 199 T N -0.453 114.209 114.554 0.181 0.000 2.708 199 T HA -0.238 4.110 4.350 -0.002 0.000 0.266 199 T C 1.884 176.657 174.700 0.122 0.000 1.037 199 T CA 1.861 64.038 62.100 0.129 0.000 1.146 199 T CB -0.189 68.762 68.868 0.139 0.000 0.865 199 T HN 0.628 nan 8.240 nan 0.000 0.435 200 E N 0.475 120.780 120.200 0.174 0.000 2.058 200 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 200 E C 2.410 179.043 176.600 0.054 0.000 0.997 200 E CA 1.348 57.820 56.400 0.121 0.000 0.801 200 E CB -0.189 29.565 29.700 0.089 0.000 0.746 200 E HN 0.351 nan 8.360 nan 0.000 0.450 201 S N -0.149 115.641 115.700 0.151 0.000 2.368 201 S HA -0.169 4.300 4.470 -0.002 0.000 0.224 201 S C 2.041 176.583 174.600 -0.096 0.000 1.029 201 S CA 1.426 59.657 58.200 0.051 0.000 0.988 201 S CB -0.236 62.856 63.200 -0.181 0.000 0.838 201 S HN 0.278 nan 8.310 nan 0.000 0.462 202 R N 0.255 120.727 120.500 -0.047 0.000 2.081 202 R HA -0.026 4.313 4.340 -0.002 0.000 0.235 202 R C 2.033 178.260 176.300 -0.122 0.000 1.131 202 R CA 1.652 57.704 56.100 -0.079 0.000 0.960 202 R CB -0.454 29.836 30.300 -0.017 0.000 0.856 202 R HN 0.342 nan 8.270 nan 0.000 0.436 203 V N 1.064 120.912 119.914 -0.110 0.000 2.358 203 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 203 V C 2.317 178.228 176.094 -0.304 0.000 1.047 203 V CA 1.665 63.857 62.300 -0.181 0.000 1.035 203 V CB -0.382 31.346 31.823 -0.158 0.000 0.658 203 V HN 0.342 nan 8.190 nan 0.000 0.452 204 L N -0.542 120.493 121.223 -0.313 0.000 2.083 204 L HA -0.246 4.092 4.340 -0.002 0.000 0.209 204 L C 2.685 179.373 176.870 -0.305 0.000 1.083 204 L CA 1.634 56.283 54.840 -0.320 0.000 0.752 204 L CB -0.519 41.425 42.059 -0.190 0.000 0.899 204 L HN 0.395 nan 8.230 nan 0.000 0.433 205 Q N -0.345 119.217 119.800 -0.396 0.000 2.119 205 Q HA -0.133 4.206 4.340 -0.002 0.000 0.201 205 Q C 1.204 177.022 176.000 -0.303 0.000 0.972 205 Q CA 1.198 56.631 55.803 -0.615 0.000 0.847 205 Q CB 0.012 28.300 28.738 -0.749 0.000 0.903 205 Q HN 0.464 nan 8.270 nan 0.000 0.433 206 N N 0.234 118.816 118.700 -0.197 0.000 2.270 206 N HA 0.005 4.744 4.740 -0.002 0.000 0.198 206 N C -0.496 174.987 175.510 -0.045 0.000 1.117 206 N CA 0.356 53.348 53.050 -0.097 0.000 0.845 206 N CB 0.809 39.245 38.487 -0.084 0.000 0.980 206 N HN 0.202 nan 8.380 nan 0.000 0.486 207 T N -2.026 112.492 114.554 -0.060 0.000 2.856 207 T HA 0.696 5.045 4.350 -0.002 0.000 0.283 207 T C -0.263 174.465 174.700 0.046 0.000 1.008 207 T CA -0.833 61.306 62.100 0.066 0.000 0.997 207 T CB 2.309 71.175 68.868 -0.004 0.000 0.992 207 T HN -0.117 nan 8.240 nan 0.000 0.454 208 R N 1.416 121.973 120.500 0.095 0.000 2.531 208 R HA 0.447 4.786 4.340 -0.002 0.000 0.293 208 R C -1.557 174.595 176.300 -0.246 0.000 1.124 208 R CA -0.628 55.444 56.100 -0.047 0.000 0.945 208 R CB 1.129 31.420 30.300 -0.014 0.000 1.195 208 R HN 0.860 nan 8.270 nan 0.000 0.433 209 H N 3.882 122.703 119.070 -0.415 0.000 3.085 209 H HA 0.198 4.753 4.556 -0.002 0.000 0.356 209 H C -2.143 172.935 175.328 -0.417 0.000 1.178 209 H CA -1.837 53.856 56.048 -0.591 0.000 1.214 209 H CB 2.629 31.854 29.762 -0.894 0.000 1.881 209 H HN 0.299 nan 8.280 nan 0.000 0.538 210 P HA -0.124 nan 4.420 nan 0.000 0.216 210 P C 0.561 177.571 177.300 -0.482 0.000 1.150 210 P CA 1.278 63.886 63.100 -0.819 0.000 0.843 210 P CB 0.049 30.942 31.700 -1.346 0.000 0.787 211 F N -0.947 119.025 119.950 0.037 0.000 2.684 211 F HA 0.340 4.865 4.527 -0.002 0.000 0.298 211 F C 0.917 176.813 175.800 0.159 0.000 1.120 211 F CA -0.709 57.371 58.000 0.133 0.000 1.332 211 F CB -0.575 38.517 39.000 0.154 0.000 0.986 211 F HN -0.224 nan 8.300 nan 0.000 0.524 212 L N -0.057 121.319 121.223 0.256 0.000 2.346 212 L HA 0.477 4.816 4.340 -0.002 0.000 0.274 212 L C 0.319 177.313 176.870 0.206 0.000 1.007 212 L CA -0.784 54.211 54.840 0.258 0.000 0.818 212 L CB 1.931 44.105 42.059 0.192 0.000 1.284 212 L HN -0.137 nan 8.230 nan 0.000 0.424 213 T N 1.977 116.699 114.554 0.279 0.000 2.916 213 T HA 0.329 4.678 4.350 -0.002 0.000 0.303 213 T C 0.245 175.043 174.700 0.162 0.000 1.025 213 T CA -0.322 61.910 62.100 0.220 0.000 1.142 213 T CB 1.003 70.017 68.868 0.244 0.000 0.947 213 T HN 0.642 nan 8.240 nan 0.000 0.544 214 A N 3.125 126.022 122.820 0.128 0.000 2.290 214 A HA 0.627 4.946 4.320 -0.002 0.000 0.310 214 A C -0.298 177.353 177.584 0.112 0.000 1.202 214 A CA -0.722 51.370 52.037 0.092 0.000 0.837 214 A CB 0.410 19.460 19.000 0.082 0.000 1.139 214 A HN 0.732 nan 8.150 nan 0.000 0.509 215 L N 1.996 123.273 121.223 0.089 0.000 2.319 215 L HA 0.450 4.789 4.340 -0.002 0.000 0.280 215 L C 1.050 177.991 176.870 0.118 0.000 1.099 215 L CA 0.167 55.082 54.840 0.125 0.000 0.828 215 L CB 0.973 43.096 42.059 0.106 0.000 1.150 215 L HN 0.851 nan 8.230 nan 0.000 0.442 216 K N 4.247 124.656 120.400 0.015 0.000 2.108 216 K HA 0.155 4.474 4.320 -0.002 0.000 0.204 216 K C -0.792 175.588 176.600 -0.368 0.000 1.036 216 K CA 1.195 57.325 56.287 -0.263 0.000 0.965 216 K CB 0.092 32.272 32.500 -0.534 0.000 0.804 216 K HN 0.516 nan 8.250 nan 0.000 0.454 217 Y N -0.557 119.819 120.300 0.127 0.000 2.442 217 Y HA 0.638 5.188 4.550 -0.001 0.000 0.344 217 Y C -0.936 175.105 175.900 0.235 0.000 0.976 217 Y CA -1.523 56.701 58.100 0.207 0.000 1.040 217 Y CB 2.179 40.808 38.460 0.280 0.000 1.228 217 Y HN 0.081 nan 8.280 nan 0.000 0.451 218 A N 4.704 127.753 122.820 0.382 0.000 2.273 218 A HA 0.824 5.143 4.320 -0.002 0.000 0.315 218 A C -1.196 176.566 177.584 0.297 0.000 1.256 218 A CA -0.456 51.630 52.037 0.081 0.000 0.851 218 A CB -0.220 18.617 19.000 -0.271 0.000 1.172 218 A HN 0.670 nan 8.150 nan 0.000 0.508 219 F N 0.625 120.694 119.950 0.200 0.000 2.692 219 F HA 0.828 5.353 4.527 -0.003 0.000 0.320 219 F C -0.714 175.150 175.800 0.107 0.000 1.123 219 F CA -0.984 57.127 58.000 0.185 0.000 0.961 219 F CB 1.381 40.440 39.000 0.098 0.000 1.383 219 F HN 0.655 nan 8.300 nan 0.000 0.483 220 Q N 0.429 120.348 119.800 0.198 0.000 2.418 220 Q HA 0.649 4.988 4.340 -0.002 0.000 0.282 220 Q C -1.443 174.610 176.000 0.089 0.000 1.044 220 Q CA -0.834 54.912 55.803 -0.094 0.000 0.813 220 Q CB 2.503 31.064 28.738 -0.295 0.000 1.428 220 Q HN 0.971 nan 8.270 nan 0.000 0.402 221 T N -2.980 111.554 114.554 -0.034 0.000 2.819 221 T HA 0.259 4.607 4.350 -0.002 0.000 0.271 221 T C 1.237 175.911 174.700 -0.042 0.000 0.986 221 T CA 0.139 62.254 62.100 0.026 0.000 0.989 221 T CB 0.321 69.194 68.868 0.009 0.000 1.396 221 T HN 0.851 nan 8.240 nan 0.000 0.597 222 H N 0.731 119.802 119.070 0.001 0.000 2.422 222 H HA -0.034 4.522 4.556 0.001 0.000 0.298 222 H C 0.587 175.894 175.328 -0.034 0.000 1.098 222 H CA 1.922 57.971 56.048 0.000 0.000 1.315 222 H CB -0.297 29.470 29.762 0.009 0.000 1.382 222 H HN 0.772 nan 8.280 nan 0.000 0.523 223 D N -0.735 119.269 120.400 -0.660 0.000 2.539 223 D HA 0.180 4.819 4.640 -0.002 0.000 0.232 223 D C 0.268 176.323 176.300 -0.409 0.000 1.256 223 D CA -0.400 53.326 54.000 -0.457 0.000 0.810 223 D CB 0.394 40.920 40.800 -0.456 0.000 1.090 223 D HN 0.205 nan 8.370 nan 0.000 0.519 224 R N 0.084 120.330 120.500 -0.423 0.000 2.744 224 R HA 0.666 5.005 4.340 -0.002 0.000 0.279 224 R C -0.990 175.003 176.300 -0.512 0.000 0.977 224 R CA -0.812 55.046 56.100 -0.402 0.000 0.906 224 R CB 2.494 32.615 30.300 -0.299 0.000 1.197 224 R HN -0.066 nan 8.270 nan 0.000 0.463 225 L N 1.733 122.605 121.223 -0.585 0.000 2.313 225 L HA 0.545 4.884 4.340 -0.002 0.000 0.283 225 L C -0.840 175.696 176.870 -0.557 0.000 1.013 225 L CA -0.836 53.547 54.840 -0.762 0.000 0.816 225 L CB 1.955 43.406 42.059 -1.014 0.000 1.236 225 L HN 0.605 nan 8.230 nan 0.000 0.419 226 C N 3.134 122.026 119.300 -0.681 0.000 2.340 226 C HA 0.523 4.982 4.460 -0.002 0.000 0.323 226 C C -0.283 174.363 174.990 -0.574 0.000 1.260 226 C CA -0.827 57.772 59.018 -0.699 0.000 1.464 226 C CB 0.303 27.213 27.740 -1.383 0.000 2.156 226 C HN 0.470 nan 8.230 nan 0.000 0.476 227 F N 2.626 122.529 119.950 -0.079 0.000 2.361 227 F HA 0.424 4.950 4.527 -0.001 0.000 0.364 227 F C 0.316 176.116 175.800 0.000 0.000 1.120 227 F CA -0.535 57.464 58.000 -0.000 0.000 1.102 227 F CB 1.000 40.028 39.000 0.045 0.000 1.183 227 F HN 0.248 nan 8.300 nan 0.000 0.476 228 V N 5.793 125.820 119.914 0.189 0.000 2.406 228 V HA 0.416 4.535 4.120 -0.002 0.000 0.272 228 V C 0.146 176.307 176.094 0.111 0.000 1.043 228 V CA -0.334 62.028 62.300 0.102 0.000 0.915 228 V CB 0.841 32.727 31.823 0.104 0.000 0.988 228 V HN 0.709 nan 8.190 nan 0.000 0.466 229 M N 3.603 123.307 119.600 0.174 0.000 2.619 229 M HA 0.500 4.979 4.480 -0.002 0.000 0.297 229 M C -0.181 176.358 176.300 0.398 0.000 1.229 229 M CA -0.780 54.659 55.300 0.231 0.000 0.860 229 M CB 2.490 35.218 32.600 0.214 0.000 1.741 229 M HN 0.762 nan 8.290 nan 0.000 0.462 230 E N 1.112 121.540 120.200 0.380 0.000 2.452 230 E HA -0.041 4.308 4.350 -0.002 0.000 0.261 230 E C -1.441 175.371 176.600 0.354 0.000 0.987 230 E CA -0.065 56.575 56.400 0.401 0.000 0.926 230 E CB 0.506 30.364 29.700 0.263 0.000 0.934 230 E HN 0.549 nan 8.360 nan 0.000 0.452 231 Y N 2.754 123.162 120.300 0.179 0.000 2.452 231 Y HA 0.347 4.896 4.550 -0.001 0.000 0.348 231 Y C -0.465 175.534 175.900 0.164 0.000 0.985 231 Y CA -1.217 56.978 58.100 0.157 0.000 1.214 231 Y CB 0.449 38.978 38.460 0.116 0.000 1.136 231 Y HN 0.632 nan 8.280 nan 0.000 0.523 232 A N 6.886 129.639 122.820 -0.112 0.000 2.527 232 A HA 0.146 4.465 4.320 -0.002 0.000 0.313 232 A C 0.846 178.172 177.584 -0.429 0.000 1.410 232 A CA -0.310 51.626 52.037 -0.168 0.000 1.060 232 A CB -0.605 18.412 19.000 0.028 0.000 1.137 232 A HN 0.932 nan 8.150 nan 0.000 0.542 233 N N 2.776 121.124 118.700 -0.586 0.000 2.515 233 N HA -0.078 4.661 4.740 -0.002 0.000 0.185 233 N C 1.188 176.700 175.510 0.003 0.000 1.109 233 N CA 0.958 53.750 53.050 -0.430 0.000 0.903 233 N CB 0.178 38.524 38.487 -0.235 0.000 0.969 233 N HN 0.560 nan 8.380 nan 0.000 0.450 234 G N 0.349 109.120 108.800 -0.049 0.000 2.650 234 G HA2 0.298 4.257 3.960 -0.002 0.000 0.214 234 G HA3 0.298 4.257 3.960 -0.002 0.000 0.214 234 G C 0.816 175.640 174.900 -0.126 0.000 1.136 234 G CA 0.407 45.473 45.100 -0.057 0.000 0.789 234 G HN 0.677 nan 8.290 nan 0.000 0.536 235 G N -0.355 108.235 108.800 -0.349 0.000 2.760 235 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.246 235 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.246 235 G C -0.382 174.347 174.900 -0.285 0.000 1.359 235 G CA -0.344 44.288 45.100 -0.779 0.000 0.861 235 G HN 0.476 nan 8.290 nan 0.000 0.541 236 E N -0.709 119.347 120.200 -0.239 0.000 2.373 236 E HA 0.359 4.708 4.350 -0.002 0.000 0.263 236 E C 1.287 177.947 176.600 0.099 0.000 1.073 236 E CA -0.742 55.667 56.400 0.015 0.000 0.894 236 E CB 1.081 30.867 29.700 0.144 0.000 1.008 236 E HN 0.370 nan 8.360 nan 0.000 0.420 237 L N 2.230 123.524 121.223 0.118 0.000 2.201 237 L HA -0.122 4.217 4.340 -0.002 0.000 0.212 237 L C 1.667 178.647 176.870 0.183 0.000 1.105 237 L CA 1.336 56.256 54.840 0.134 0.000 0.775 237 L CB -0.462 41.601 42.059 0.006 0.000 0.913 237 L HN 0.639 nan 8.230 nan 0.000 0.440 238 F N -0.989 118.989 119.950 0.046 0.000 2.171 238 F HA -0.289 4.237 4.527 -0.002 0.000 0.300 238 F C 2.281 178.099 175.800 0.030 0.000 1.090 238 F CA 1.449 59.470 58.000 0.034 0.000 1.293 238 F CB -0.547 38.485 39.000 0.054 0.000 1.013 238 F HN 0.167 nan 8.300 nan 0.000 0.486 239 F N 0.375 120.211 119.950 -0.191 0.000 2.102 239 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 239 F C 2.717 178.303 175.800 -0.356 0.000 1.105 239 F CA 2.178 59.972 58.000 -0.343 0.000 1.239 239 F CB -0.673 38.118 39.000 -0.349 0.000 0.991 239 F HN 0.010 nan 8.300 nan 0.000 0.474 240 H N -0.611 118.476 119.070 0.028 0.000 2.395 240 H HA -0.071 4.485 4.556 -0.002 0.000 0.299 240 H C 2.187 177.466 175.328 -0.082 0.000 1.070 240 H CA 1.550 57.572 56.048 -0.043 0.000 1.356 240 H CB -0.582 29.159 29.762 -0.036 0.000 1.401 240 H HN 0.317 nan 8.280 nan 0.000 0.524 241 L N 0.686 121.882 121.223 -0.046 0.000 2.156 241 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 241 L C 2.267 178.917 176.870 -0.367 0.000 1.095 241 L CA 1.058 55.666 54.840 -0.387 0.000 0.770 241 L CB -0.379 41.384 42.059 -0.492 0.000 0.914 241 L HN -0.014 nan 8.230 nan 0.000 0.439 242 S N -0.541 114.894 115.700 -0.441 0.000 2.383 242 S HA -0.186 4.283 4.470 -0.002 0.000 0.227 242 S C 2.058 176.434 174.600 -0.375 0.000 1.026 242 S CA 1.360 59.274 58.200 -0.476 0.000 0.981 242 S CB -0.337 62.435 63.200 -0.714 0.000 0.818 242 S HN 0.472 nan 8.310 nan 0.000 0.472 243 R N 1.300 121.563 120.500 -0.396 0.000 2.075 243 R HA -0.014 4.325 4.340 -0.002 0.000 0.232 243 R C 1.534 177.737 176.300 -0.163 0.000 1.126 243 R CA 1.428 57.345 56.100 -0.304 0.000 0.963 243 R CB -0.065 30.027 30.300 -0.346 0.000 0.858 243 R HN 0.400 nan 8.270 nan 0.000 0.435 244 E N -0.608 119.524 120.200 -0.113 0.000 2.472 244 E HA 0.048 4.397 4.350 -0.002 0.000 0.196 244 E C 0.312 176.858 176.600 -0.091 0.000 1.033 244 E CA -0.215 56.161 56.400 -0.039 0.000 0.886 244 E CB 0.560 30.322 29.700 0.105 0.000 0.944 244 E HN 0.207 nan 8.360 nan 0.000 0.492 245 R N -1.153 119.243 120.500 -0.173 0.000 1.680 245 R HA -0.180 4.159 4.340 -0.002 0.000 0.092 245 R C 0.229 176.393 176.300 -0.227 0.000 0.930 245 R CA 1.555 57.547 56.100 -0.181 0.000 1.943 245 R CB -1.776 28.453 30.300 -0.119 0.000 0.490 245 R HN 0.267 nan 8.270 nan 0.000 0.707 246 V N 0.791 120.587 119.914 -0.197 0.000 3.087 246 V HA 0.684 4.803 4.120 -0.002 0.000 0.306 246 V C -1.242 174.821 176.094 -0.052 0.000 1.187 246 V CA -0.904 61.270 62.300 -0.211 0.000 0.999 246 V CB 2.088 33.845 31.823 -0.110 0.000 1.049 246 V HN 0.086 nan 8.190 nan 0.000 0.431 247 F N 2.144 122.090 119.950 -0.007 0.000 2.440 247 F HA 0.684 5.210 4.527 -0.002 0.000 0.328 247 F C 1.069 176.871 175.800 0.005 0.000 1.070 247 F CA -0.512 57.496 58.000 0.015 0.000 1.011 247 F CB 1.488 40.534 39.000 0.077 0.000 1.226 247 F HN 0.688 nan 8.300 nan 0.000 0.491 248 T N -2.283 112.396 114.554 0.208 0.000 2.813 248 T HA 0.148 4.497 4.350 -0.002 0.000 0.297 248 T C 0.904 175.677 174.700 0.122 0.000 1.036 248 T CA -0.472 61.689 62.100 0.101 0.000 1.044 248 T CB 0.636 69.524 68.868 0.034 0.000 0.993 248 T HN 0.649 nan 8.240 nan 0.000 0.535 249 E N 0.555 120.811 120.200 0.093 0.000 2.153 249 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 249 E C 2.008 178.675 176.600 0.112 0.000 0.988 249 E CA 1.268 57.761 56.400 0.155 0.000 0.811 249 E CB -0.039 29.751 29.700 0.149 0.000 0.746 249 E HN 0.730 nan 8.360 nan 0.000 0.466 250 E N 0.626 120.830 120.200 0.007 0.000 2.072 250 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 250 E C 1.976 178.547 176.600 -0.047 0.000 0.985 250 E CA 0.894 57.259 56.400 -0.058 0.000 0.801 250 E CB -0.098 29.549 29.700 -0.089 0.000 0.750 250 E HN 0.083 nan 8.360 nan 0.000 0.452 251 R N 0.296 120.758 120.500 -0.063 0.000 2.090 251 R HA -0.010 4.329 4.340 -0.002 0.000 0.228 251 R C 2.120 178.383 176.300 -0.061 0.000 1.110 251 R CA 1.237 57.224 56.100 -0.189 0.000 0.973 251 R CB -0.209 29.922 30.300 -0.280 0.000 0.869 251 R HN 0.208 nan 8.270 nan 0.000 0.440 252 A N 1.058 123.991 122.820 0.188 0.000 1.933 252 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 252 A C 2.162 179.958 177.584 0.354 0.000 1.175 252 A CA 1.489 53.741 52.037 0.359 0.000 0.628 252 A CB -0.555 18.650 19.000 0.341 0.000 0.814 252 A HN 0.425 nan 8.150 nan 0.000 0.444 253 R N -1.493 119.203 120.500 0.327 0.000 2.081 253 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 253 R C 1.919 178.392 176.300 0.290 0.000 1.131 253 R CA 1.856 58.178 56.100 0.370 0.000 0.960 253 R CB -0.501 29.803 30.300 0.007 0.000 0.856 253 R HN 0.497 nan 8.270 nan 0.000 0.436 254 F N 0.371 120.292 119.950 -0.049 0.000 2.046 254 F HA -0.245 4.281 4.527 -0.002 0.000 0.297 254 F C 1.475 177.209 175.800 -0.110 0.000 1.123 254 F CA 1.593 59.483 58.000 -0.183 0.000 1.199 254 F CB -0.541 38.206 39.000 -0.422 0.000 0.972 254 F HN -0.004 nan 8.300 nan 0.000 0.474 255 Y N 0.820 121.140 120.300 0.033 0.000 2.181 255 Y HA -0.024 4.526 4.550 -0.001 0.000 0.288 255 Y C 2.789 178.669 175.900 -0.032 0.000 1.146 255 Y CA 0.942 58.992 58.100 -0.084 0.000 1.164 255 Y CB -1.540 36.986 38.460 0.111 0.000 0.982 255 Y HN 0.171 nan 8.280 nan 0.000 0.515 256 G N -0.430 108.558 108.800 0.314 0.000 2.440 256 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.218 256 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.218 256 G C 1.960 177.043 174.900 0.305 0.000 1.154 256 G CA 1.194 46.525 45.100 0.385 0.000 0.767 256 G HN 0.484 nan 8.290 nan 0.000 0.552 257 A N 0.898 123.852 122.820 0.225 0.000 1.877 257 A HA -0.028 4.290 4.320 -0.002 0.000 0.216 257 A C 2.173 179.789 177.584 0.054 0.000 1.186 257 A CA 1.877 53.942 52.037 0.047 0.000 0.620 257 A CB -0.400 18.441 19.000 -0.265 0.000 0.822 257 A HN 0.453 nan 8.150 nan 0.000 0.443 258 E N -0.506 119.548 120.200 -0.244 0.000 2.150 258 E HA -0.124 4.225 4.350 -0.002 0.000 0.193 258 E C 1.829 178.351 176.600 -0.129 0.000 0.985 258 E CA 1.077 57.183 56.400 -0.491 0.000 0.814 258 E CB -0.259 28.688 29.700 -1.256 0.000 0.752 258 E HN 0.728 nan 8.360 nan 0.000 0.466 259 I N 0.476 121.030 120.570 -0.026 0.000 2.286 259 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 259 I C 2.311 178.493 176.117 0.108 0.000 1.104 259 I CA 0.571 61.899 61.300 0.047 0.000 1.397 259 I CB -0.098 37.941 38.000 0.066 0.000 1.072 259 I HN -0.054 nan 8.210 nan 0.000 0.417 260 V N -0.002 120.022 119.914 0.185 0.000 2.343 260 V HA -0.305 3.813 4.120 -0.002 0.000 0.247 260 V C 2.625 178.828 176.094 0.180 0.000 1.051 260 V CA 2.231 64.667 62.300 0.228 0.000 1.036 260 V CB -0.620 31.243 31.823 0.067 0.000 0.654 260 V HN 0.486 nan 8.190 nan 0.000 0.451 261 S N -0.081 115.778 115.700 0.266 0.000 2.368 261 S HA -0.190 4.279 4.470 -0.002 0.000 0.225 261 S C 2.131 176.846 174.600 0.191 0.000 1.030 261 S CA 1.693 60.094 58.200 0.335 0.000 0.999 261 S CB -0.312 63.234 63.200 0.578 0.000 0.844 261 S HN 0.614 nan 8.310 nan 0.000 0.459 262 A N 1.189 124.109 122.820 0.167 0.000 1.898 262 A HA 0.101 4.420 4.320 -0.002 0.000 0.216 262 A C 2.243 179.760 177.584 -0.111 0.000 1.181 262 A CA 1.341 53.317 52.037 -0.102 0.000 0.620 262 A CB -0.746 18.294 19.000 0.067 0.000 0.819 262 A HN 0.573 nan 8.150 nan 0.000 0.442 263 L N -0.917 120.241 121.223 -0.109 0.000 2.093 263 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 263 L C 2.643 179.350 176.870 -0.272 0.000 1.085 263 L CA 1.565 56.219 54.840 -0.310 0.000 0.755 263 L CB -0.412 41.274 42.059 -0.623 0.000 0.904 263 L HN 0.578 nan 8.230 nan 0.000 0.435 264 E N -0.246 119.941 120.200 -0.022 0.000 2.085 264 E HA -0.303 4.046 4.350 -0.002 0.000 0.194 264 E C 2.177 178.817 176.600 0.066 0.000 0.994 264 E CA 1.609 58.047 56.400 0.063 0.000 0.801 264 E CB -0.167 29.579 29.700 0.077 0.000 0.743 264 E HN 0.446 nan 8.360 nan 0.000 0.453 265 Y N 1.206 121.443 120.300 -0.105 0.000 2.097 265 Y HA -0.224 4.324 4.550 -0.002 0.000 0.282 265 Y C 2.052 177.917 175.900 -0.059 0.000 1.152 265 Y CA 1.843 59.868 58.100 -0.125 0.000 1.136 265 Y CB -0.419 37.804 38.460 -0.395 0.000 0.975 265 Y HN 0.016 nan 8.280 nan 0.000 0.498 266 L N -0.717 120.457 121.223 -0.082 0.000 2.046 266 L HA -0.291 4.048 4.340 -0.002 0.000 0.208 266 L C 2.525 179.411 176.870 0.027 0.000 1.077 266 L CA 1.784 56.581 54.840 -0.071 0.000 0.747 266 L CB -0.776 41.337 42.059 0.091 0.000 0.896 266 L HN 0.417 nan 8.230 nan 0.000 0.432 267 H N -1.002 118.018 119.070 -0.084 0.000 2.389 267 H HA -0.115 4.440 4.556 -0.002 0.000 0.299 267 H C 2.543 177.841 175.328 -0.049 0.000 1.081 267 H CA 1.267 57.292 56.048 -0.037 0.000 1.345 267 H CB 0.195 29.982 29.762 0.042 0.000 1.393 267 H HN 0.423 nan 8.280 nan 0.000 0.520 268 S N 0.952 116.685 115.700 0.054 0.000 2.447 268 S HA -0.068 4.401 4.470 -0.002 0.000 0.233 268 S C 1.735 176.277 174.600 -0.096 0.000 1.006 268 S CA 0.589 58.778 58.200 -0.018 0.000 0.957 268 S CB 0.001 63.187 63.200 -0.022 0.000 0.773 268 S HN 0.282 nan 8.310 nan 0.000 0.507 269 R N 1.208 121.599 120.500 -0.181 0.000 2.356 269 R HA 0.150 4.489 4.340 -0.002 0.000 0.234 269 R C -0.524 175.704 176.300 -0.120 0.000 0.929 269 R CA 0.385 56.365 56.100 -0.200 0.000 1.084 269 R CB -0.695 29.391 30.300 -0.356 0.000 1.105 269 R HN 0.349 nan 8.270 nan 0.000 0.515 270 D N 0.262 120.612 120.400 -0.084 0.000 2.772 270 D HA -0.125 4.514 4.640 -0.002 0.000 0.233 270 D C -0.664 175.590 176.300 -0.076 0.000 1.143 270 D CA 0.740 54.694 54.000 -0.077 0.000 0.700 270 D CB -1.494 39.268 40.800 -0.064 0.000 1.076 270 D HN 0.005 nan 8.370 nan 0.000 0.430 271 V N 0.478 120.354 119.914 -0.063 0.000 2.448 271 V HA 0.433 4.552 4.120 -0.002 0.000 0.295 271 V C 0.580 176.677 176.094 0.005 0.000 1.025 271 V CA -0.882 61.407 62.300 -0.018 0.000 0.859 271 V CB 2.368 34.196 31.823 0.008 0.000 0.988 271 V HN -0.043 nan 8.190 nan 0.000 0.431 272 V N 5.117 125.026 119.914 -0.007 0.000 2.370 272 V HA 0.209 4.328 4.120 -0.002 0.000 0.279 272 V C 0.515 176.683 176.094 0.123 0.000 1.029 272 V CA -0.280 62.025 62.300 0.009 0.000 0.870 272 V CB 1.031 32.824 31.823 -0.050 0.000 0.984 272 V HN 0.884 nan 8.190 nan 0.000 0.451 273 Y N 4.763 125.092 120.300 0.049 0.000 2.184 273 Y HA -0.023 4.525 4.550 -0.002 0.000 0.290 273 Y C 1.918 177.811 175.900 -0.011 0.000 1.129 273 Y CA 1.420 59.545 58.100 0.041 0.000 1.144 273 Y CB 0.044 38.516 38.460 0.020 0.000 0.995 273 Y HN 0.675 nan 8.280 nan 0.000 0.513 274 R N -0.373 120.064 120.500 -0.104 0.000 3.994 274 R HA -0.236 4.103 4.340 -0.002 0.000 0.403 274 R C -0.492 175.609 176.300 -0.331 0.000 1.126 274 R CA 1.133 57.128 56.100 -0.174 0.000 1.143 274 R CB -1.947 28.281 30.300 -0.120 0.000 1.695 274 R HN 0.393 nan 8.270 nan 0.000 0.555 275 D N 0.077 120.133 120.400 -0.573 0.000 2.914 275 D HA 0.166 4.805 4.640 -0.002 0.000 0.349 275 D C -0.240 175.922 176.300 -0.230 0.000 1.540 275 D CA -0.301 53.399 54.000 -0.500 0.000 0.778 275 D CB 0.352 40.762 40.800 -0.651 0.000 1.213 275 D HN 0.038 nan 8.370 nan 0.000 0.451 276 I N 2.561 123.157 120.570 0.043 0.000 2.662 276 I HA 0.052 4.221 4.170 -0.002 0.000 0.285 276 I C 0.736 176.673 176.117 -0.300 0.000 1.161 276 I CA 0.916 62.261 61.300 0.074 0.000 1.415 276 I CB -0.420 37.641 38.000 0.101 0.000 1.385 276 I HN 0.230 nan 8.210 nan 0.000 0.552 277 K N 4.713 124.905 120.400 -0.347 0.000 2.658 277 K HA 0.353 4.672 4.320 -0.002 0.000 0.293 277 K C -0.185 176.286 176.600 -0.216 0.000 1.026 277 K CA -0.915 54.973 56.287 -0.665 0.000 0.871 277 K CB 0.777 32.535 32.500 -1.238 0.000 1.524 277 K HN 0.155 nan 8.250 nan 0.000 0.400 278 L N 0.584 121.776 121.223 -0.051 0.000 2.131 278 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 278 L C 1.595 178.505 176.870 0.067 0.000 1.092 278 L CA 1.566 56.460 54.840 0.089 0.000 0.759 278 L CB -0.413 41.805 42.059 0.265 0.000 0.903 278 L HN 0.716 nan 8.230 nan 0.000 0.435 279 E N -0.245 119.920 120.200 -0.057 0.000 2.208 279 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 279 E C 1.463 178.034 176.600 -0.047 0.000 0.988 279 E CA 0.593 56.957 56.400 -0.061 0.000 0.828 279 E CB -0.041 29.541 29.700 -0.198 0.000 0.763 279 E HN 0.347 nan 8.360 nan 0.000 0.478 280 N N -0.132 118.516 118.700 -0.087 0.000 2.336 280 N HA 0.088 4.827 4.740 -0.002 0.000 0.189 280 N C -0.585 174.886 175.510 -0.064 0.000 1.113 280 N CA 0.262 53.265 53.050 -0.080 0.000 0.858 280 N CB 0.432 38.872 38.487 -0.078 0.000 0.970 280 N HN 0.116 nan 8.380 nan 0.000 0.471 281 L N 1.218 122.418 121.223 -0.038 0.000 2.277 281 L HA 0.406 4.745 4.340 -0.002 0.000 0.284 281 L C -0.096 176.769 176.870 -0.007 0.000 1.028 281 L CA -0.260 54.559 54.840 -0.034 0.000 0.835 281 L CB 0.878 42.913 42.059 -0.040 0.000 1.215 281 L HN -0.160 nan 8.230 nan 0.000 0.425 282 M N 3.819 123.425 119.600 0.009 0.000 2.573 282 M HA 0.564 5.043 4.480 -0.002 0.000 0.309 282 M C -0.434 175.887 176.300 0.035 0.000 1.202 282 M CA -0.574 54.744 55.300 0.030 0.000 0.975 282 M CB 2.183 34.821 32.600 0.064 0.000 1.600 282 M HN 0.389 nan 8.290 nan 0.000 0.479 283 L N 1.466 122.710 121.223 0.035 0.000 2.346 283 L HA 0.350 4.689 4.340 -0.002 0.000 0.276 283 L C -0.096 176.807 176.870 0.056 0.000 1.006 283 L CA -1.008 53.871 54.840 0.064 0.000 0.817 283 L CB 1.762 43.853 42.059 0.052 0.000 1.272 283 L HN 0.680 nan 8.230 nan 0.000 0.421 284 D N 2.138 122.599 120.400 0.101 0.000 2.433 284 D HA 0.044 4.683 4.640 -0.002 0.000 0.255 284 D C 0.913 177.238 176.300 0.042 0.000 1.226 284 D CA -0.622 53.422 54.000 0.074 0.000 1.015 284 D CB 0.659 41.538 40.800 0.132 0.000 1.091 284 D HN 0.563 nan 8.370 nan 0.000 0.527 285 K N -0.510 119.906 120.400 0.026 0.000 2.211 285 K HA -0.189 4.130 4.320 -0.002 0.000 0.204 285 K C 0.304 176.904 176.600 -0.001 0.000 1.047 285 K CA 1.383 57.677 56.287 0.011 0.000 0.935 285 K CB -0.227 32.287 32.500 0.022 0.000 0.728 285 K HN 0.295 nan 8.250 nan 0.000 0.452 286 D N 0.218 120.647 120.400 0.047 0.000 2.348 286 D HA 0.042 4.681 4.640 -0.002 0.000 0.211 286 D C 0.965 177.215 176.300 -0.083 0.000 0.998 286 D CA 1.066 55.083 54.000 0.028 0.000 0.873 286 D CB 0.689 41.602 40.800 0.189 0.000 0.925 286 D HN 0.569 nan 8.370 nan 0.000 0.524 287 G N 1.068 109.849 108.800 -0.032 0.000 2.131 287 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.223 287 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.223 287 G C 0.151 175.100 174.900 0.083 0.000 0.990 287 G CA -0.362 44.722 45.100 -0.026 0.000 0.671 287 G HN 0.353 nan 8.290 nan 0.000 0.521 288 H N -0.131 119.092 119.070 0.254 0.000 2.482 288 H HA 0.399 4.954 4.556 -0.002 0.000 0.344 288 H C 0.987 176.431 175.328 0.194 0.000 1.151 288 H CA -0.384 55.837 56.048 0.289 0.000 1.300 288 H CB 1.086 31.047 29.762 0.331 0.000 1.494 288 H HN 0.043 nan 8.280 nan 0.000 0.542 289 I N 2.255 122.926 120.570 0.168 0.000 2.692 289 I HA -0.047 4.122 4.170 -0.002 0.000 0.284 289 I C 0.563 176.804 176.117 0.206 0.000 1.159 289 I CA 0.378 61.726 61.300 0.081 0.000 1.423 289 I CB 0.225 38.157 38.000 -0.113 0.000 1.380 289 I HN 0.255 nan 8.210 nan 0.000 0.580 290 K N 7.327 127.815 120.400 0.147 0.000 2.640 290 K HA 0.476 4.795 4.320 -0.002 0.000 0.245 290 K C -0.650 175.998 176.600 0.079 0.000 0.962 290 K CA -0.589 55.795 56.287 0.162 0.000 0.896 290 K CB 1.913 34.505 32.500 0.153 0.000 1.147 290 K HN 0.435 nan 8.250 nan 0.000 0.445 291 I N 2.884 123.489 120.570 0.058 0.000 2.556 291 I HA 0.056 4.225 4.170 -0.002 0.000 0.284 291 I C 1.042 177.072 176.117 -0.145 0.000 1.114 291 I CA 0.330 61.563 61.300 -0.110 0.000 1.418 291 I CB 0.764 38.607 38.000 -0.262 0.000 1.394 291 I HN 0.548 nan 8.210 nan 0.000 0.552 292 T N 0.914 115.314 114.554 -0.257 0.000 2.916 292 T HA 0.382 4.731 4.350 -0.002 0.000 0.292 292 T C -0.510 173.913 174.700 -0.461 0.000 1.064 292 T CA -0.790 61.149 62.100 -0.269 0.000 1.011 292 T CB 1.968 70.796 68.868 -0.068 0.000 1.152 292 T HN 0.677 nan 8.240 nan 0.000 0.510 293 D N 0.136 120.301 120.400 -0.391 0.000 4.465 293 D HA -0.154 4.485 4.640 -0.002 0.000 0.244 293 D C -0.988 175.068 176.300 -0.407 0.000 1.062 293 D CA 0.245 54.058 54.000 -0.311 0.000 1.227 293 D CB -0.974 39.688 40.800 -0.229 0.000 0.829 293 D HN 0.612 nan 8.370 nan 0.000 0.402 294 F N 0.666 120.605 119.950 -0.019 0.000 2.837 294 F HA 0.352 4.877 4.527 -0.002 0.000 0.298 294 F C 2.084 177.841 175.800 -0.072 0.000 1.161 294 F CA 0.045 58.061 58.000 0.026 0.000 1.353 294 F CB 0.794 39.830 39.000 0.060 0.000 0.951 294 F HN 0.335 nan 8.300 nan 0.000 0.508 295 G N 0.116 108.888 108.800 -0.047 0.000 2.421 295 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.217 295 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.217 295 G C 1.293 176.114 174.900 -0.131 0.000 1.143 295 G CA 0.406 45.474 45.100 -0.053 0.000 0.784 295 G HN 0.393 nan 8.290 nan 0.000 0.541 296 L N 0.797 121.867 121.223 -0.254 0.000 2.741 296 L HA 0.277 4.616 4.340 -0.002 0.000 0.237 296 L C 0.445 177.236 176.870 -0.131 0.000 1.178 296 L CA -0.895 53.769 54.840 -0.294 0.000 0.973 296 L CB 0.089 41.911 42.059 -0.395 0.000 1.255 296 L HN 0.071 nan 8.230 nan 0.000 0.498 297 C N 0.929 120.216 119.300 -0.021 0.000 2.689 297 C HA 0.187 4.646 4.460 -0.002 0.000 0.409 297 C C 0.802 175.838 174.990 0.077 0.000 1.293 297 C CA -0.070 58.985 59.018 0.062 0.000 2.136 297 C CB 0.481 28.322 27.740 0.169 0.000 2.719 297 C HN 0.242 nan 8.230 nan 0.000 0.644 298 K N 1.989 122.421 120.400 0.054 0.000 2.345 298 K HA 0.429 4.748 4.320 -0.002 0.000 0.255 298 K C -0.529 176.076 176.600 0.008 0.000 0.934 298 K CA -0.095 56.211 56.287 0.031 0.000 0.801 298 K CB 0.865 33.369 32.500 0.007 0.000 1.137 298 K HN 0.737 nan 8.250 nan 0.000 0.424 299 E N 1.179 121.379 120.200 -0.001 0.000 2.239 299 E HA 0.466 4.815 4.350 -0.002 0.000 0.261 299 E C 0.113 176.694 176.600 -0.033 0.000 1.016 299 E CA -0.587 55.801 56.400 -0.019 0.000 0.882 299 E CB 1.133 30.824 29.700 -0.014 0.000 1.190 299 E HN 0.764 nan 8.360 nan 0.000 0.415 300 G N 1.105 109.881 108.800 -0.040 0.000 2.160 300 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.251 300 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.251 300 G C -0.015 174.854 174.900 -0.052 0.000 1.008 300 G CA -0.257 44.818 45.100 -0.042 0.000 0.724 300 G HN 0.302 nan 8.290 nan 0.000 0.514 301 I N 2.660 123.191 120.570 -0.064 0.000 2.276 301 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 301 I C 1.254 177.322 176.117 -0.081 0.000 1.109 301 I CA -0.326 60.926 61.300 -0.080 0.000 1.229 301 I CB -0.203 37.736 38.000 -0.102 0.000 1.452 301 I HN 0.332 nan 8.210 nan 0.000 0.497 302 S N 4.116 119.781 115.700 -0.059 0.000 2.607 302 S HA 0.321 4.790 4.470 -0.002 0.000 0.272 302 S C -0.113 174.466 174.600 -0.035 0.000 1.166 302 S CA -0.818 57.356 58.200 -0.044 0.000 1.021 302 S CB 0.574 63.755 63.200 -0.031 0.000 1.113 302 S HN 0.469 nan 8.310 nan 0.000 0.531 303 D N 1.076 121.467 120.400 -0.015 0.000 2.455 303 D HA 0.401 5.039 4.640 -0.002 0.000 0.265 303 D C 1.310 177.608 176.300 -0.004 0.000 1.284 303 D CA 1.705 55.706 54.000 0.001 0.000 0.944 303 D CB -0.654 40.152 40.800 0.011 0.000 1.121 303 D HN 1.018 nan 8.370 nan 0.000 0.525 304 G N 1.350 110.149 108.800 -0.002 0.000 2.176 304 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.253 304 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.253 304 G C 0.568 175.454 174.900 -0.024 0.000 0.979 304 G CA 0.059 45.157 45.100 -0.004 0.000 0.641 304 G HN 0.877 nan 8.290 nan 0.000 0.530 305 A N 0.269 123.066 122.820 -0.039 0.000 2.445 305 A HA 0.727 5.046 4.320 -0.002 0.000 0.242 305 A C 0.879 178.413 177.584 -0.083 0.000 1.075 305 A CA 1.382 53.383 52.037 -0.059 0.000 0.777 305 A CB 0.337 19.299 19.000 -0.062 0.000 1.013 305 A HN 1.823 nan 8.150 nan 0.000 0.493 306 T N -0.625 113.863 114.554 -0.111 0.000 2.930 306 T HA 0.784 5.133 4.350 -0.002 0.000 0.290 306 T C -0.294 174.247 174.700 -0.266 0.000 1.052 306 T CA -0.734 61.258 62.100 -0.179 0.000 1.017 306 T CB 1.156 69.934 68.868 -0.150 0.000 1.137 306 T HN 0.542 nan 8.240 nan 0.000 0.511 307 M N 0.843 120.138 119.600 -0.508 0.000 2.591 307 M HA 0.552 5.031 4.480 -0.002 0.000 0.306 307 M C -0.429 175.446 176.300 -0.709 0.000 1.190 307 M CA -0.805 54.138 55.300 -0.595 0.000 0.889 307 M CB 2.796 34.992 32.600 -0.672 0.000 1.728 307 M HN 0.601 nan 8.290 nan 0.000 0.458 311 C N 2.739 121.823 119.300 -0.362 0.000 3.311 311 C HA 1.067 5.526 4.460 -0.002 0.000 0.325 311 C C 0.118 174.876 174.990 -0.388 0.000 1.352 311 C CA 0.117 58.913 59.018 -0.370 0.000 1.308 311 C CB 1.277 28.910 27.740 -0.179 0.000 1.619 311 C HN 1.949 nan 8.230 nan 0.000 0.469 312 G N 0.839 109.431 108.800 -0.348 0.000 2.240 312 G HA2 0.448 4.407 3.960 -0.002 0.000 0.199 312 G HA3 0.448 4.407 3.960 -0.002 0.000 0.199 312 G C -0.845 173.910 174.900 -0.242 0.000 1.342 312 G CA 0.190 45.117 45.100 -0.288 0.000 1.145 312 G HN 1.424 nan 8.290 nan 0.000 0.477 313 T N 2.600 117.068 114.554 -0.143 0.000 2.848 313 T HA 0.598 4.947 4.350 -0.002 0.000 0.285 313 T C -1.712 173.013 174.700 0.041 0.000 0.995 313 T CA -0.655 61.417 62.100 -0.046 0.000 0.970 313 T CB 2.652 71.528 68.868 0.013 0.000 0.976 313 T HN 0.224 nan 8.240 nan 0.000 0.441 314 P HA -0.157 nan 4.420 nan 0.000 0.217 314 P C 1.091 178.492 177.300 0.169 0.000 1.158 314 P CA 1.289 64.413 63.100 0.041 0.000 0.887 314 P CB 0.285 31.798 31.700 -0.310 0.000 0.792 315 E N -2.597 117.705 120.200 0.169 0.000 2.268 315 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 315 E C 1.106 177.726 176.600 0.033 0.000 0.995 315 E CA 0.944 57.415 56.400 0.118 0.000 0.836 315 E CB -0.583 29.164 29.700 0.079 0.000 0.763 315 E HN 0.471 nan 8.360 nan 0.000 0.491 316 Y N -0.486 119.910 120.300 0.160 0.000 2.467 316 Y HA 0.260 4.809 4.550 -0.002 0.000 0.250 316 Y C 0.221 176.265 175.900 0.240 0.000 1.155 316 Y CA -0.413 57.816 58.100 0.214 0.000 1.249 316 Y CB 0.372 38.902 38.460 0.116 0.000 1.146 316 Y HN -0.123 nan 8.280 nan 0.000 0.524 317 L N 1.183 122.528 121.223 0.203 0.000 2.499 317 L HA 0.201 4.540 4.340 -0.002 0.000 0.273 317 L C 0.758 177.487 176.870 -0.235 0.000 1.195 317 L CA -0.495 54.314 54.840 -0.051 0.000 0.882 317 L CB 0.386 42.331 42.059 -0.190 0.000 1.133 317 L HN 0.132 nan 8.230 nan 0.000 0.483 318 A N 5.609 128.101 122.820 -0.546 0.000 2.407 318 A HA 0.325 4.644 4.320 -0.002 0.000 0.248 318 A C -1.527 175.542 177.584 -0.858 0.000 1.082 318 A CA -1.200 50.111 52.037 -1.210 0.000 0.785 318 A CB 0.167 18.692 19.000 -0.792 0.000 1.020 318 A HN 0.604 nan 8.150 nan 0.000 0.489 319 P HA -0.243 nan 4.420 nan 0.000 0.216 319 P C 1.367 178.439 177.300 -0.380 0.000 1.154 319 P CA 1.798 64.556 63.100 -0.569 0.000 0.865 319 P CB 0.096 31.482 31.700 -0.523 0.000 0.789 320 E N -0.174 119.819 120.200 -0.346 0.000 2.153 320 E HA -0.107 4.242 4.350 -0.002 0.000 0.194 320 E C 1.778 178.257 176.600 -0.201 0.000 0.988 320 E CA 1.292 57.571 56.400 -0.202 0.000 0.811 320 E CB -1.391 28.244 29.700 -0.107 0.000 0.746 320 E HN 0.113 nan 8.360 nan 0.000 0.466 321 V N 1.602 121.310 119.914 -0.343 0.000 2.626 321 V HA -0.162 3.957 4.120 -0.002 0.000 0.252 321 V C 2.420 178.406 176.094 -0.179 0.000 1.067 321 V CA 1.142 63.227 62.300 -0.357 0.000 1.081 321 V CB -0.529 30.957 31.823 -0.561 0.000 0.686 321 V HN 0.208 nan 8.190 nan 0.000 0.468 322 L N -0.454 120.616 121.223 -0.255 0.000 2.599 322 L HA 0.126 4.465 4.340 -0.002 0.000 0.230 322 L C 0.836 177.553 176.870 -0.255 0.000 1.141 322 L CA 0.451 55.114 54.840 -0.294 0.000 0.877 322 L CB -0.253 41.608 42.059 -0.328 0.000 1.009 322 L HN 0.414 nan 8.230 nan 0.000 0.447 323 E N -0.691 119.392 120.200 -0.194 0.000 2.243 323 E HA 0.225 4.573 4.350 -0.002 0.000 0.260 323 E C -0.737 175.788 176.600 -0.125 0.000 0.985 323 E CA -1.018 55.294 56.400 -0.147 0.000 0.858 323 E CB 1.149 30.785 29.700 -0.107 0.000 1.210 323 E HN -0.039 nan 8.360 nan 0.000 0.411 324 D N 1.032 121.370 120.400 -0.104 0.000 2.363 324 D HA 0.046 4.685 4.640 -0.002 0.000 0.240 324 D C 0.608 176.887 176.300 -0.036 0.000 1.236 324 D CA 0.275 54.226 54.000 -0.082 0.000 0.927 324 D CB 0.340 41.096 40.800 -0.073 0.000 1.150 324 D HN 0.361 nan 8.370 nan 0.000 0.458 325 N N -0.159 118.527 118.700 -0.023 0.000 4.095 325 N HA -0.181 4.558 4.740 -0.002 0.000 0.258 325 N C -1.134 174.391 175.510 0.025 0.000 0.898 325 N CA 1.029 54.073 53.050 -0.009 0.000 0.984 325 N CB -0.705 37.772 38.487 -0.017 0.000 0.928 325 N HN 0.584 nan 8.380 nan 0.000 0.560 326 D N -0.580 119.820 120.400 -0.000 0.000 2.437 326 D HA 0.581 5.220 4.640 -0.002 0.000 0.259 326 D C -0.125 176.197 176.300 0.036 0.000 1.118 326 D CA -0.025 53.942 54.000 -0.056 0.000 1.017 326 D CB 0.529 41.256 40.800 -0.123 0.000 1.120 326 D HN 0.611 nan 8.370 nan 0.000 0.541 327 Y N -3.611 116.671 120.300 -0.030 0.000 2.597 327 Y HA 0.691 5.240 4.550 -0.002 0.000 0.340 327 Y C -0.072 175.813 175.900 -0.024 0.000 1.097 327 Y CA -1.404 56.677 58.100 -0.031 0.000 1.037 327 Y CB 1.083 39.517 38.460 -0.044 0.000 1.305 327 Y HN 0.549 nan 8.280 nan 0.000 0.463 328 G N 0.649 109.545 108.800 0.160 0.000 2.568 328 G HA2 0.401 4.360 3.960 -0.002 0.000 0.293 328 G HA3 0.401 4.360 3.960 -0.002 0.000 0.293 328 G C 0.114 175.092 174.900 0.131 0.000 1.347 328 G CA -1.023 44.125 45.100 0.080 0.000 1.039 328 G HN 0.959 nan 8.290 nan 0.000 0.523 329 R N -1.276 119.250 120.500 0.043 0.000 2.316 329 R HA 0.185 4.524 4.340 -0.002 0.000 0.202 329 R C 1.889 178.247 176.300 0.096 0.000 1.029 329 R CA 1.097 57.180 56.100 -0.029 0.000 1.018 329 R CB -0.238 29.897 30.300 -0.275 0.000 0.888 329 R HN 0.324 nan 8.270 nan 0.000 0.471 330 A N 1.930 124.877 122.820 0.213 0.000 2.172 330 A HA -0.060 4.259 4.320 -0.002 0.000 0.216 330 A C 2.296 180.050 177.584 0.283 0.000 1.154 330 A CA 1.157 53.408 52.037 0.357 0.000 0.701 330 A CB -0.447 18.753 19.000 0.333 0.000 0.789 330 A HN 0.333 nan 8.150 nan 0.000 0.465 331 V N -2.034 117.985 119.914 0.174 0.000 2.568 331 V HA -0.239 3.880 4.120 -0.002 0.000 0.253 331 V C 1.603 177.792 176.094 0.158 0.000 1.072 331 V CA 2.424 64.801 62.300 0.129 0.000 1.084 331 V CB -0.794 31.027 31.823 -0.004 0.000 0.676 331 V HN 0.394 nan 8.190 nan 0.000 0.469 332 D N -0.073 120.352 120.400 0.042 0.000 2.178 332 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 332 D C 1.774 177.999 176.300 -0.125 0.000 0.974 332 D CA 1.732 55.672 54.000 -0.100 0.000 0.841 332 D CB -0.315 40.324 40.800 -0.270 0.000 0.953 332 D HN 0.768 nan 8.370 nan 0.000 0.478 333 W N 0.150 121.592 121.300 0.236 0.000 2.518 333 W HA 0.005 4.664 4.660 -0.001 0.000 0.273 333 W C 2.314 178.962 176.519 0.215 0.000 1.247 333 W CA -0.540 56.915 57.345 0.183 0.000 1.288 333 W CB -0.357 29.199 29.460 0.159 0.000 1.107 333 W HN 0.028 nan 8.180 nan 0.000 0.586 334 W N 1.612 123.075 121.300 0.273 0.000 2.355 334 W HA -0.138 4.521 4.660 -0.002 0.000 0.309 334 W C 1.925 178.559 176.519 0.192 0.000 1.206 334 W CA 2.329 59.793 57.345 0.198 0.000 1.284 334 W CB -0.989 28.553 29.460 0.137 0.000 1.145 334 W HN -0.028 nan 8.180 nan 0.000 0.502 335 G N 1.707 110.743 108.800 0.392 0.000 2.446 335 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.217 335 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.217 335 G C 1.406 176.433 174.900 0.212 0.000 1.168 335 G CA 1.279 46.566 45.100 0.310 0.000 0.771 335 G HN 0.297 nan 8.290 nan 0.000 0.551 336 L N 1.777 123.114 121.223 0.191 0.000 2.043 336 L HA 0.025 4.364 4.340 -0.002 0.000 0.212 336 L C 2.761 179.723 176.870 0.153 0.000 1.075 336 L CA 2.579 57.540 54.840 0.201 0.000 0.752 336 L CB -1.081 41.170 42.059 0.320 0.000 0.891 336 L HN 0.172 nan 8.230 nan 0.000 0.432 337 G N -1.247 107.602 108.800 0.082 0.000 2.442 337 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 337 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 337 G C 1.508 176.359 174.900 -0.081 0.000 1.141 337 G CA 1.106 46.179 45.100 -0.046 0.000 0.763 337 G HN 0.372 nan 8.290 nan 0.000 0.554 338 V N 1.156 120.995 119.914 -0.125 0.000 2.358 338 V HA -0.177 3.942 4.120 -0.002 0.000 0.246 338 V C 3.175 179.329 176.094 0.099 0.000 1.047 338 V CA 1.765 64.006 62.300 -0.098 0.000 1.035 338 V CB -0.393 31.367 31.823 -0.105 0.000 0.658 338 V HN 0.413 nan 8.190 nan 0.000 0.452 339 V N -2.580 117.465 119.914 0.217 0.000 2.427 339 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 339 V C 2.348 178.540 176.094 0.162 0.000 1.051 339 V CA 1.738 64.176 62.300 0.231 0.000 1.048 339 V CB -0.753 31.202 31.823 0.221 0.000 0.666 339 V HN 0.353 nan 8.190 nan 0.000 0.456 340 M N -0.523 119.160 119.600 0.138 0.000 2.117 340 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 340 M C 2.327 178.656 176.300 0.049 0.000 1.065 340 M CA 2.186 57.541 55.300 0.092 0.000 1.114 340 M CB -1.290 31.329 32.600 0.032 0.000 1.361 340 M HN 0.612 nan 8.290 nan 0.000 0.408 341 Y N 1.519 121.785 120.300 -0.056 0.000 2.145 341 Y HA -0.223 4.326 4.550 -0.002 0.000 0.286 341 Y C 2.233 178.090 175.900 -0.072 0.000 1.145 341 Y CA 1.969 60.024 58.100 -0.075 0.000 1.148 341 Y CB -0.194 38.181 38.460 -0.142 0.000 0.981 341 Y HN 0.336 nan 8.280 nan 0.000 0.507 342 E N -0.417 119.866 120.200 0.139 0.000 2.051 342 E HA -0.258 4.091 4.350 -0.002 0.000 0.192 342 E C 2.219 178.762 176.600 -0.095 0.000 0.991 342 E CA 1.705 58.127 56.400 0.036 0.000 0.799 342 E CB -0.253 29.485 29.700 0.063 0.000 0.748 342 E HN 0.548 nan 8.360 nan 0.000 0.449 343 M N -0.349 119.216 119.600 -0.057 0.000 2.159 343 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 343 M C 2.226 178.481 176.300 -0.076 0.000 1.063 343 M CA 1.483 56.724 55.300 -0.099 0.000 1.110 343 M CB -0.072 32.654 32.600 0.210 0.000 1.374 343 M HN 0.162 nan 8.290 nan 0.000 0.411 344 M N -1.834 117.719 119.600 -0.077 0.000 2.466 344 M HA -0.040 4.438 4.480 -0.002 0.000 0.265 344 M C 1.569 177.756 176.300 -0.188 0.000 1.122 344 M CA 0.633 55.877 55.300 -0.094 0.000 1.157 344 M CB 0.343 32.881 32.600 -0.103 0.000 1.352 344 M HN 0.325 nan 8.290 nan 0.000 0.464 345 C N -0.071 119.036 119.300 -0.321 0.000 2.926 345 C HA 0.397 4.856 4.460 -0.002 0.000 0.272 345 C C 1.615 176.477 174.990 -0.213 0.000 1.249 345 C CA 0.010 58.811 59.018 -0.362 0.000 1.691 345 C CB -0.668 26.580 27.740 -0.820 0.000 1.983 345 C HN 0.807 nan 8.230 nan 0.000 0.615 346 G N 2.221 110.912 108.800 -0.180 0.000 2.179 346 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 346 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 346 G C -0.003 174.838 174.900 -0.098 0.000 1.010 346 G CA 0.746 45.756 45.100 -0.150 0.000 0.736 346 G HN 0.829 nan 8.290 nan 0.000 0.513 347 R N -2.035 118.441 120.500 -0.040 0.000 2.728 347 R HA 0.677 5.016 4.340 -0.002 0.000 0.274 347 R C -0.557 175.794 176.300 0.087 0.000 1.030 347 R CA -1.343 54.759 56.100 0.003 0.000 0.876 347 R CB 0.611 30.916 30.300 0.008 0.000 1.259 347 R HN 0.141 nan 8.270 nan 0.000 0.468 348 L N 1.942 123.159 121.223 -0.010 0.000 2.461 348 L HA 0.222 4.561 4.340 -0.002 0.000 0.272 348 L C -1.216 175.507 176.870 -0.245 0.000 1.197 348 L CA -1.752 53.030 54.840 -0.096 0.000 0.836 348 L CB 0.846 42.848 42.059 -0.095 0.000 1.105 348 L HN 0.630 nan 8.230 nan 0.000 0.477 349 P HA -0.101 nan 4.420 nan 0.000 0.221 349 P C -0.349 176.237 177.300 -1.189 0.000 1.150 349 P CA 1.289 63.535 63.100 -1.425 0.000 0.800 349 P CB 0.169 30.684 31.700 -1.976 0.000 0.787 350 F N -1.249 118.593 119.950 -0.180 0.000 2.561 350 F HA 0.524 5.050 4.527 -0.002 0.000 0.313 350 F C -0.456 175.381 175.800 0.061 0.000 1.126 350 F CA -1.226 56.745 58.000 -0.049 0.000 0.918 350 F CB 1.444 40.433 39.000 -0.019 0.000 1.199 350 F HN -0.253 nan 8.300 nan 0.000 0.444 351 Y N 3.106 123.460 120.300 0.089 0.000 2.479 351 Y HA 0.550 5.099 4.550 -0.002 0.000 0.338 351 Y C -1.562 174.357 175.900 0.032 0.000 1.055 351 Y CA -0.942 57.184 58.100 0.045 0.000 1.023 351 Y CB 1.675 40.141 38.460 0.010 0.000 1.287 351 Y HN 0.719 nan 8.280 nan 0.000 0.447 352 N N 3.997 122.187 118.700 -0.851 0.000 2.446 352 N HA 0.086 4.825 4.740 -0.002 0.000 0.272 352 N C -0.124 174.846 175.510 -0.899 0.000 1.127 352 N CA -0.193 52.409 53.050 -0.747 0.000 0.896 352 N CB 2.209 40.508 38.487 -0.315 0.000 1.658 352 N HN 0.961 nan 8.380 nan 0.000 0.483 353 Q N 0.738 120.164 119.800 -0.623 0.000 2.230 353 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 353 Q C -0.294 175.516 176.000 -0.317 0.000 0.963 353 Q CA 1.096 56.683 55.803 -0.360 0.000 0.866 353 Q CB 0.054 28.715 28.738 -0.128 0.000 0.931 353 Q HN 0.397 nan 8.270 nan 0.000 0.452 354 D N 0.377 120.610 120.400 -0.279 0.000 2.338 354 D HA 0.034 4.673 4.640 -0.002 0.000 0.255 354 D C 0.086 176.227 176.300 -0.265 0.000 1.237 354 D CA 0.020 53.870 54.000 -0.250 0.000 0.883 354 D CB 0.541 41.238 40.800 -0.171 0.000 1.087 354 D HN 0.300 nan 8.370 nan 0.000 0.485 355 H N 2.294 121.138 119.070 -0.376 0.000 2.421 355 H HA -0.098 4.457 4.556 -0.002 0.000 0.298 355 H C 1.474 176.343 175.328 -0.765 0.000 1.087 355 H CA 0.756 56.369 56.048 -0.726 0.000 1.330 355 H CB 0.620 29.974 29.762 -0.679 0.000 1.388 355 H HN 0.567 nan 8.280 nan 0.000 0.526 356 E N 0.587 120.656 120.200 -0.218 0.000 2.070 356 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 356 E C 2.288 178.824 176.600 -0.107 0.000 1.004 356 E CA 0.933 57.276 56.400 -0.094 0.000 0.805 356 E CB 0.167 29.840 29.700 -0.044 0.000 0.744 356 E HN 0.401 nan 8.360 nan 0.000 0.451 357 R N 0.141 120.556 120.500 -0.141 0.000 2.090 357 R HA -0.107 4.232 4.340 -0.002 0.000 0.228 357 R C 2.494 178.714 176.300 -0.133 0.000 1.110 357 R CA 0.499 56.530 56.100 -0.115 0.000 0.973 357 R CB -0.732 29.498 30.300 -0.116 0.000 0.869 357 R HN 0.198 nan 8.270 nan 0.000 0.440 358 L N 0.629 121.715 121.223 -0.229 0.000 1.989 358 L HA -0.112 4.227 4.340 -0.002 0.000 0.211 358 L C 2.068 178.886 176.870 -0.086 0.000 1.071 358 L CA 1.741 56.454 54.840 -0.212 0.000 0.749 358 L CB -0.685 41.173 42.059 -0.336 0.000 0.890 358 L HN 0.038 nan 8.230 nan 0.000 0.431 359 F N -0.384 119.526 119.950 -0.067 0.000 2.234 359 F HA -0.173 4.353 4.527 -0.002 0.000 0.299 359 F C 2.553 178.272 175.800 -0.135 0.000 1.087 359 F CA 0.911 58.850 58.000 -0.101 0.000 1.340 359 F CB -0.248 38.717 39.000 -0.059 0.000 1.031 359 F HN 0.275 nan 8.300 nan 0.000 0.500 360 E N 1.163 121.396 120.200 0.054 0.000 2.106 360 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 360 E C 2.204 178.756 176.600 -0.080 0.000 0.984 360 E CA 0.794 57.184 56.400 -0.018 0.000 0.806 360 E CB -0.071 29.618 29.700 -0.018 0.000 0.750 360 E HN 0.421 nan 8.360 nan 0.000 0.458 361 L N 0.447 121.611 121.223 -0.098 0.000 2.017 361 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 361 L C 2.516 179.051 176.870 -0.559 0.000 1.073 361 L CA 0.981 55.726 54.840 -0.158 0.000 0.745 361 L CB -0.359 41.699 42.059 -0.001 0.000 0.894 361 L HN 0.240 nan 8.230 nan 0.000 0.432 362 I N -0.377 119.827 120.570 -0.609 0.000 2.208 362 I HA -0.329 3.840 4.170 -0.002 0.000 0.245 362 I C 2.393 178.212 176.117 -0.497 0.000 1.097 362 I CA 1.445 62.256 61.300 -0.815 0.000 1.363 362 I CB -0.157 37.659 38.000 -0.307 0.000 1.051 362 I HN 0.217 nan 8.210 nan 0.000 0.413 363 L N -0.762 120.289 121.223 -0.288 0.000 2.095 363 L HA -0.125 4.214 4.340 -0.002 0.000 0.204 363 L C 2.291 179.079 176.870 -0.137 0.000 1.080 363 L CA 0.939 55.662 54.840 -0.195 0.000 0.759 363 L CB -0.186 41.793 42.059 -0.134 0.000 0.914 363 L HN 0.252 nan 8.230 nan 0.000 0.439 364 M N -1.585 117.941 119.600 -0.122 0.000 2.567 364 M HA 0.147 4.626 4.480 -0.002 0.000 0.261 364 M C 0.616 176.904 176.300 -0.020 0.000 1.180 364 M CA 0.283 55.549 55.300 -0.056 0.000 1.143 364 M CB -0.560 32.017 32.600 -0.039 0.000 1.319 364 M HN -0.063 nan 8.290 nan 0.000 0.490 365 E N 2.250 122.435 120.200 -0.026 0.000 2.301 365 E HA 0.165 4.514 4.350 -0.002 0.000 0.275 365 E C -0.656 176.062 176.600 0.198 0.000 1.030 365 E CA -0.010 56.447 56.400 0.094 0.000 0.852 365 E CB 0.922 30.727 29.700 0.174 0.000 1.060 365 E HN 0.156 nan 8.360 nan 0.000 0.401 366 E N 4.150 124.435 120.200 0.142 0.000 2.259 366 E HA 0.196 4.545 4.350 -0.002 0.000 0.281 366 E C 0.031 176.658 176.600 0.045 0.000 1.027 366 E CA -0.581 55.883 56.400 0.107 0.000 0.838 366 E CB 0.464 30.195 29.700 0.050 0.000 1.066 366 E HN 0.592 nan 8.360 nan 0.000 0.401 367 I N 1.298 121.839 120.570 -0.049 0.000 2.836 367 I HA 0.262 4.431 4.170 -0.002 0.000 0.285 367 I C -0.135 175.714 176.117 -0.446 0.000 1.174 367 I CA -0.394 60.688 61.300 -0.364 0.000 1.405 367 I CB 0.607 38.273 38.000 -0.557 0.000 1.385 367 I HN 0.429 nan 8.210 nan 0.000 0.594 368 R N 3.466 123.676 120.500 -0.484 0.000 2.854 368 R HA 0.718 5.057 4.340 -0.002 0.000 0.271 368 R C -1.595 174.417 176.300 -0.481 0.000 0.996 368 R CA -0.644 55.224 56.100 -0.387 0.000 0.961 368 R CB 2.011 32.225 30.300 -0.144 0.000 1.182 368 R HN 0.486 nan 8.270 nan 0.000 0.479 369 F N 0.510 120.489 119.950 0.049 0.000 2.563 369 F HA 0.427 4.953 4.527 -0.002 0.000 0.316 369 F C -1.878 173.902 175.800 -0.033 0.000 1.076 369 F CA -2.752 55.243 58.000 -0.008 0.000 0.921 369 F CB 0.966 39.956 39.000 -0.017 0.000 1.209 369 F HN 0.264 nan 8.300 nan 0.000 0.462 370 P HA 0.220 nan 4.420 nan 0.000 0.266 370 P C 0.649 177.988 177.300 0.065 0.000 1.195 370 P CA -0.169 62.963 63.100 0.054 0.000 0.768 370 P CB 0.767 32.466 31.700 -0.002 0.000 0.838 371 R N 0.826 121.352 120.500 0.044 0.000 2.105 371 R HA -0.121 4.218 4.340 -0.002 0.000 0.239 371 R C 1.744 178.053 176.300 0.015 0.000 1.135 371 R CA 2.074 58.195 56.100 0.036 0.000 0.967 371 R CB -0.920 29.394 30.300 0.024 0.000 0.861 371 R HN 0.667 nan 8.270 nan 0.000 0.442 372 T N -1.327 113.229 114.554 0.003 0.000 3.113 372 T HA 0.080 4.428 4.350 -0.002 0.000 0.256 372 T C 0.740 175.428 174.700 -0.020 0.000 1.131 372 T CA -0.238 61.857 62.100 -0.009 0.000 1.074 372 T CB -0.042 68.820 68.868 -0.010 0.000 0.944 372 T HN -0.058 nan 8.240 nan 0.000 0.516 373 L N 4.027 125.232 121.223 -0.029 0.000 2.490 373 L HA 0.274 4.613 4.340 -0.002 0.000 0.274 373 L C 0.749 177.577 176.870 -0.069 0.000 1.201 373 L CA 0.011 54.815 54.840 -0.061 0.000 0.869 373 L CB 0.470 42.468 42.059 -0.101 0.000 1.123 373 L HN 0.456 nan 8.230 nan 0.000 0.484 374 S N 4.472 120.142 115.700 -0.050 0.000 2.573 374 S HA 0.216 4.685 4.470 -0.002 0.000 0.277 374 S C -1.736 172.826 174.600 -0.064 0.000 1.346 374 S CA -0.696 57.485 58.200 -0.032 0.000 1.034 374 S CB 0.516 63.722 63.200 0.011 0.000 0.879 374 S HN 0.627 nan 8.310 nan 0.000 0.528 375 P HA -0.193 nan 4.420 nan 0.000 0.216 375 P C 1.710 178.991 177.300 -0.031 0.000 1.153 375 P CA 1.564 64.632 63.100 -0.053 0.000 0.858 375 P CB -0.069 31.616 31.700 -0.026 0.000 0.789 376 E N 0.104 120.324 120.200 0.033 0.000 2.106 376 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 376 E C 1.904 178.605 176.600 0.168 0.000 0.984 376 E CA 1.616 58.103 56.400 0.145 0.000 0.806 376 E CB -1.193 28.606 29.700 0.165 0.000 0.750 376 E HN 0.146 nan 8.360 nan 0.000 0.458 377 A N 1.965 124.830 122.820 0.076 0.000 1.898 377 A HA -0.140 4.179 4.320 -0.002 0.000 0.216 377 A C 2.216 179.554 177.584 -0.410 0.000 1.181 377 A CA 1.617 53.521 52.037 -0.222 0.000 0.620 377 A CB -0.370 18.556 19.000 -0.123 0.000 0.819 377 A HN 0.195 nan 8.150 nan 0.000 0.442 378 K N -0.371 119.746 120.400 -0.472 0.000 2.057 378 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 378 K C 2.452 178.745 176.600 -0.511 0.000 1.049 378 K CA 1.460 57.203 56.287 -0.908 0.000 0.931 378 K CB -0.236 31.797 32.500 -0.778 0.000 0.714 378 K HN 0.460 nan 8.250 nan 0.000 0.440 379 S N 1.098 116.682 115.700 -0.193 0.000 2.368 379 S HA -0.127 4.342 4.470 -0.002 0.000 0.225 379 S C 1.944 176.513 174.600 -0.052 0.000 1.030 379 S CA 0.892 59.101 58.200 0.014 0.000 0.999 379 S CB -0.167 63.143 63.200 0.184 0.000 0.844 379 S HN 0.245 nan 8.310 nan 0.000 0.459 380 L N 1.548 122.615 121.223 -0.260 0.000 1.994 380 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 380 L C 2.194 178.873 176.870 -0.318 0.000 1.071 380 L CA 1.766 56.237 54.840 -0.614 0.000 0.745 380 L CB -0.661 40.967 42.059 -0.719 0.000 0.892 380 L HN 0.386 nan 8.230 nan 0.000 0.431 381 L N -0.541 120.540 121.223 -0.237 0.000 2.046 381 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 381 L C 2.700 179.635 176.870 0.107 0.000 1.077 381 L CA 1.171 55.998 54.840 -0.023 0.000 0.747 381 L CB -1.003 41.149 42.059 0.156 0.000 0.896 381 L HN 0.395 nan 8.230 nan 0.000 0.432 382 A N 0.328 123.248 122.820 0.166 0.000 1.933 382 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 382 A C 2.395 180.050 177.584 0.118 0.000 1.175 382 A CA 1.805 53.974 52.037 0.221 0.000 0.628 382 A CB -1.181 17.956 19.000 0.228 0.000 0.814 382 A HN 0.452 nan 8.150 nan 0.000 0.444 383 G N -0.349 108.478 108.800 0.045 0.000 2.394 383 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.214 383 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.214 383 G C 1.544 176.481 174.900 0.060 0.000 1.176 383 G CA 0.922 46.048 45.100 0.043 0.000 0.786 383 G HN 0.420 nan 8.290 nan 0.000 0.533 384 L N -0.167 121.067 121.223 0.018 0.000 2.093 384 L HA 0.124 4.463 4.340 -0.002 0.000 0.208 384 L C 1.887 178.802 176.870 0.076 0.000 1.085 384 L CA 0.544 55.427 54.840 0.072 0.000 0.755 384 L CB -0.153 41.927 42.059 0.035 0.000 0.904 384 L HN 0.137 nan 8.230 nan 0.000 0.435 385 L N -0.295 120.910 121.223 -0.030 0.000 2.912 385 L HA 0.130 4.469 4.340 -0.002 0.000 0.240 385 L C 0.178 177.197 176.870 0.248 0.000 1.262 385 L CA -0.317 54.406 54.840 -0.194 0.000 1.058 385 L CB -0.130 41.673 42.059 -0.428 0.000 1.383 385 L HN -0.058 nan 8.230 nan 0.000 0.512 386 K N 0.995 121.580 120.400 0.309 0.000 2.379 386 K HA 0.060 4.378 4.320 -0.002 0.000 0.284 386 K C 1.084 177.931 176.600 0.412 0.000 1.044 386 K CA 0.209 56.679 56.287 0.306 0.000 0.974 386 K CB 0.715 33.341 32.500 0.209 0.000 0.962 386 K HN 0.040 nan 8.250 nan 0.000 0.474 387 K N 1.214 121.806 120.400 0.321 0.000 2.097 387 K HA -0.113 4.205 4.320 -0.002 0.000 0.205 387 K C 0.200 176.830 176.600 0.051 0.000 1.050 387 K CA 0.881 57.267 56.287 0.164 0.000 0.938 387 K CB 0.043 32.594 32.500 0.085 0.000 0.718 387 K HN 0.576 nan 8.250 nan 0.000 0.442 388 D N 1.314 121.764 120.400 0.084 0.000 2.339 388 D HA 0.018 4.657 4.640 -0.002 0.000 0.256 388 D C -1.617 174.740 176.300 0.096 0.000 1.214 388 D CA -2.307 51.729 54.000 0.061 0.000 0.877 388 D CB 1.326 42.161 40.800 0.059 0.000 1.111 388 D HN -0.068 nan 8.370 nan 0.000 0.478 389 P HA -0.135 nan 4.420 nan 0.000 0.220 389 P C 0.847 178.219 177.300 0.121 0.000 1.148 389 P CA 0.970 64.145 63.100 0.124 0.000 0.803 389 P CB 0.438 32.199 31.700 0.103 0.000 0.782 390 K N -0.133 120.320 120.400 0.087 0.000 2.148 390 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 390 K C 2.129 178.775 176.600 0.077 0.000 1.050 390 K CA 1.151 57.483 56.287 0.075 0.000 0.942 390 K CB -0.176 32.357 32.500 0.055 0.000 0.724 390 K HN 0.270 nan 8.250 nan 0.000 0.446 391 Q N 0.166 120.017 119.800 0.085 0.000 2.319 391 Q HA 0.064 4.403 4.340 -0.002 0.000 0.202 391 Q C 0.118 176.180 176.000 0.104 0.000 0.896 391 Q CA -0.207 55.647 55.803 0.085 0.000 0.942 391 Q CB 0.629 29.415 28.738 0.080 0.000 1.083 391 Q HN 0.129 nan 8.270 nan 0.000 0.510 392 R N 1.186 121.764 120.500 0.129 0.000 2.490 392 R HA 0.162 4.501 4.340 -0.002 0.000 0.278 392 R C -0.561 175.800 176.300 0.102 0.000 1.069 392 R CA -0.472 55.721 56.100 0.156 0.000 1.080 392 R CB 0.494 30.935 30.300 0.235 0.000 1.030 392 R HN 0.020 nan 8.270 nan 0.000 0.491 393 L N 4.508 125.773 121.223 0.071 0.000 2.500 393 L HA 0.164 4.502 4.340 -0.002 0.000 0.272 393 L C 0.992 177.768 176.870 -0.155 0.000 1.149 393 L CA 1.964 56.789 54.840 -0.024 0.000 0.897 393 L CB 0.813 42.848 42.059 -0.041 0.000 1.178 393 L HN 0.992 nan 8.230 nan 0.000 0.473 394 G N 2.858 111.492 108.800 -0.276 0.000 2.194 394 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.236 394 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.236 394 G C 0.836 175.683 174.900 -0.088 0.000 0.987 394 G CA 0.217 44.967 45.100 -0.583 0.000 0.635 394 G HN 1.164 nan 8.290 nan 0.000 0.520 395 G N 0.523 109.365 108.800 0.069 0.000 2.813 395 G HA2 0.487 4.446 3.960 -0.002 0.000 0.209 395 G HA3 0.487 4.446 3.960 -0.002 0.000 0.209 395 G C 1.034 176.001 174.900 0.111 0.000 1.150 395 G CA 1.171 46.372 45.100 0.168 0.000 0.785 395 G HN 1.191 nan 8.290 nan 0.000 0.535 396 G N 0.355 109.191 108.800 0.059 0.000 2.563 396 G HA2 0.417 4.376 3.960 -0.002 0.000 0.283 396 G HA3 0.417 4.376 3.960 -0.002 0.000 0.283 396 G C -1.014 173.918 174.900 0.054 0.000 1.309 396 G CA -0.661 44.467 45.100 0.046 0.000 1.022 396 G HN -0.030 nan 8.290 nan 0.000 0.501 397 P HA -0.070 nan 4.420 nan 0.000 0.218 397 P C 2.029 179.353 177.300 0.040 0.000 1.149 397 P CA 1.747 64.871 63.100 0.041 0.000 0.817 397 P CB 0.140 31.856 31.700 0.027 0.000 0.785 398 S N -2.411 113.300 115.700 0.019 0.000 2.562 398 S HA -0.016 4.453 4.470 -0.002 0.000 0.221 398 S C 0.945 175.546 174.600 0.002 0.000 0.975 398 S CA 0.651 58.853 58.200 0.003 0.000 0.918 398 S CB -0.972 62.214 63.200 -0.023 0.000 0.772 398 S HN 0.116 nan 8.310 nan 0.000 0.531 399 D N 1.810 122.227 120.400 0.028 0.000 4.100 399 D HA -0.350 4.288 4.640 -0.002 0.000 0.138 399 D C 1.310 177.515 176.300 -0.159 0.000 0.819 399 D CA 2.128 56.187 54.000 0.098 0.000 1.117 399 D CB -1.558 39.413 40.800 0.285 0.000 0.537 399 D HN 0.545 nan 8.370 nan 0.000 0.539 400 A N -0.490 122.285 122.820 -0.075 0.000 2.070 400 A HA -0.175 4.144 4.320 -0.002 0.000 0.220 400 A C 1.893 179.216 177.584 -0.434 0.000 1.159 400 A CA 2.142 53.953 52.037 -0.377 0.000 0.656 400 A CB -0.399 18.577 19.000 -0.040 0.000 0.800 400 A HN 0.377 nan 8.150 nan 0.000 0.453 401 K N 0.238 120.475 120.400 -0.271 0.000 2.044 401 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 401 K C 1.754 178.210 176.600 -0.241 0.000 1.049 401 K CA 1.837 57.977 56.287 -0.246 0.000 0.927 401 K CB -0.468 31.952 32.500 -0.133 0.000 0.713 401 K HN 0.720 nan 8.250 nan 0.000 0.443 402 E N 0.452 120.521 120.200 -0.219 0.000 2.097 402 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 402 E C 2.108 178.615 176.600 -0.154 0.000 1.000 402 E CA 1.432 57.738 56.400 -0.157 0.000 0.804 402 E CB -0.118 29.488 29.700 -0.157 0.000 0.740 402 E HN 0.037 nan 8.360 nan 0.000 0.454 403 V N 1.097 120.807 119.914 -0.340 0.000 2.358 403 V HA -0.247 3.871 4.120 -0.002 0.000 0.246 403 V C 2.290 178.302 176.094 -0.135 0.000 1.047 403 V CA 1.611 63.750 62.300 -0.269 0.000 1.035 403 V CB -0.409 31.056 31.823 -0.596 0.000 0.658 403 V HN 0.287 nan 8.190 nan 0.000 0.452 404 M N -0.401 118.916 119.600 -0.471 0.000 2.213 404 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 404 M C 1.891 178.178 176.300 -0.022 0.000 1.062 404 M CA 1.696 56.570 55.300 -0.710 0.000 1.105 404 M CB -0.364 31.381 32.600 -1.425 0.000 1.385 404 M HN 0.359 nan 8.290 nan 0.000 0.417 405 E N -1.015 119.187 120.200 0.002 0.000 2.489 405 E HA -0.015 4.334 4.350 -0.002 0.000 0.193 405 E C 0.457 177.173 176.600 0.193 0.000 1.057 405 E CA -0.182 56.286 56.400 0.113 0.000 0.866 405 E CB 0.060 29.776 29.700 0.027 0.000 0.916 405 E HN 0.358 nan 8.360 nan 0.000 0.500 406 H N 1.739 120.930 119.070 0.202 0.000 2.815 406 H HA 0.024 4.579 4.556 -0.002 0.000 0.350 406 H C 1.413 176.885 175.328 0.240 0.000 1.080 406 H CA 0.397 56.569 56.048 0.207 0.000 1.433 406 H CB 0.752 30.651 29.762 0.229 0.000 1.432 406 H HN 0.135 nan 8.280 nan 0.000 0.592 407 R N 3.751 124.087 120.500 -0.273 0.000 2.200 407 R HA -0.179 4.160 4.340 -0.002 0.000 0.234 407 R C 1.619 177.964 176.300 0.075 0.000 1.127 407 R CA 1.346 57.392 56.100 -0.091 0.000 0.989 407 R CB -0.678 29.502 30.300 -0.201 0.000 0.869 407 R HN 0.519 nan 8.270 nan 0.000 0.459 408 F N 1.550 121.575 119.950 0.125 0.000 2.171 408 F HA -0.052 4.474 4.527 -0.002 0.000 0.300 408 F C 1.013 176.692 175.800 -0.203 0.000 1.090 408 F CA 1.232 59.188 58.000 -0.073 0.000 1.293 408 F CB -0.044 38.829 39.000 -0.212 0.000 1.013 408 F HN -0.097 nan 8.300 nan 0.000 0.486 409 F N -0.351 119.757 119.950 0.263 0.000 2.660 409 F HA 0.127 4.653 4.527 -0.002 0.000 0.297 409 F C 1.555 177.403 175.800 0.080 0.000 1.132 409 F CA -0.435 57.658 58.000 0.157 0.000 1.372 409 F CB -0.220 39.091 39.000 0.519 0.000 1.003 409 F HN -0.023 nan 8.300 nan 0.000 0.524 410 L N 0.914 122.215 121.223 0.129 0.000 2.043 410 L HA -0.258 4.081 4.340 -0.002 0.000 0.212 410 L C 2.465 179.350 176.870 0.025 0.000 1.075 410 L CA 2.328 57.213 54.840 0.075 0.000 0.752 410 L CB -0.852 41.209 42.059 0.004 0.000 0.891 410 L HN 0.216 nan 8.230 nan 0.000 0.432 411 S N -1.344 114.331 115.700 -0.043 0.000 2.607 411 S HA 0.114 4.583 4.470 -0.002 0.000 0.224 411 S C 0.795 175.334 174.600 -0.102 0.000 0.969 411 S CA -0.233 57.922 58.200 -0.075 0.000 0.927 411 S CB -0.656 62.476 63.200 -0.113 0.000 0.772 411 S HN 0.227 nan 8.310 nan 0.000 0.533 412 I N 3.458 123.948 120.570 -0.134 0.000 2.331 412 I HA 0.332 4.501 4.170 -0.002 0.000 0.292 412 I C -0.010 175.878 176.117 -0.382 0.000 0.998 412 I CA -0.577 60.509 61.300 -0.356 0.000 1.267 412 I CB 0.728 38.298 38.000 -0.717 0.000 1.386 412 I HN 0.208 nan 8.210 nan 0.000 0.476 413 N N 5.649 124.175 118.700 -0.290 0.000 2.414 413 N HA 0.077 4.816 4.740 -0.002 0.000 0.256 413 N C 0.340 175.729 175.510 -0.202 0.000 1.029 413 N CA -0.211 52.748 53.050 -0.152 0.000 0.948 413 N CB 0.792 39.248 38.487 -0.052 0.000 1.102 413 N HN 0.454 nan 8.380 nan 0.000 0.496 414 W N 1.910 123.225 121.300 0.024 0.000 2.584 414 W HA 0.087 4.746 4.660 -0.002 0.000 0.264 414 W C 1.950 178.490 176.519 0.034 0.000 1.264 414 W CA -0.017 57.340 57.345 0.021 0.000 1.306 414 W CB 0.322 29.785 29.460 0.004 0.000 1.110 414 W HN 0.581 nan 8.180 nan 0.000 0.606 415 Q N -0.036 119.885 119.800 0.202 0.000 2.172 415 Q HA -0.147 4.192 4.340 -0.002 0.000 0.200 415 Q C 1.304 177.347 176.000 0.072 0.000 0.964 415 Q CA 1.144 57.022 55.803 0.124 0.000 0.855 415 Q CB -0.232 28.560 28.738 0.091 0.000 0.918 415 Q HN 0.239 nan 8.270 nan 0.000 0.444 416 D N 0.177 120.603 120.400 0.043 0.000 2.183 416 D HA -0.088 4.551 4.640 -0.002 0.000 0.203 416 D C 1.979 178.302 176.300 0.038 0.000 0.969 416 D CA 0.630 54.642 54.000 0.020 0.000 0.842 416 D CB 0.072 40.868 40.800 -0.007 0.000 0.957 416 D HN 0.031 nan 8.370 nan 0.000 0.484 417 V N 0.866 120.807 119.914 0.044 0.000 2.237 417 V HA -0.197 3.922 4.120 -0.002 0.000 0.245 417 V C 2.570 178.798 176.094 0.224 0.000 1.046 417 V CA 1.315 63.680 62.300 0.109 0.000 1.007 417 V CB -0.636 31.244 31.823 0.094 0.000 0.638 417 V HN 0.081 nan 8.190 nan 0.000 0.445 418 V N -0.348 119.661 119.914 0.159 0.000 2.490 418 V HA -0.271 3.848 4.120 -0.002 0.000 0.250 418 V C 2.216 178.208 176.094 -0.170 0.000 1.061 418 V CA 2.040 64.317 62.300 -0.038 0.000 1.064 418 V CB -0.388 31.431 31.823 -0.007 0.000 0.670 418 V HN 0.669 nan 8.190 nan 0.000 0.461 419 Q N -0.579 119.183 119.800 -0.063 0.000 2.415 419 Q HA 0.063 4.402 4.340 -0.002 0.000 0.206 419 Q C 0.590 176.544 176.000 -0.078 0.000 0.946 419 Q CA 0.038 55.792 55.803 -0.081 0.000 0.951 419 Q CB 0.050 28.769 28.738 -0.033 0.000 1.026 419 Q HN 0.584 nan 8.270 nan 0.000 0.510 420 K N -0.326 120.040 120.400 -0.058 0.000 3.069 420 K HA -0.246 4.072 4.320 -0.002 0.000 0.267 420 K C 0.210 176.854 176.600 0.073 0.000 1.082 420 K CA 0.707 56.959 56.287 -0.059 0.000 0.782 420 K CB -0.781 31.564 32.500 -0.259 0.000 1.230 420 K HN 0.231 nan 8.250 nan 0.000 0.488 421 K N 0.300 120.752 120.400 0.086 0.000 2.379 421 K HA 0.147 4.466 4.320 -0.002 0.000 0.194 421 K C 0.635 177.300 176.600 0.108 0.000 1.031 421 K CA 0.121 56.454 56.287 0.078 0.000 1.037 421 K CB 0.254 32.774 32.500 0.034 0.000 0.824 421 K HN 0.175 nan 8.250 nan 0.000 0.516 422 L N 2.327 123.655 121.223 0.175 0.000 2.367 422 L HA 0.114 4.453 4.340 -0.002 0.000 0.275 422 L C -0.005 177.017 176.870 0.252 0.000 1.129 422 L CA -0.685 54.275 54.840 0.201 0.000 0.839 422 L CB 0.311 42.518 42.059 0.247 0.000 1.133 422 L HN 0.022 nan 8.230 nan 0.000 0.453 423 L N 7.136 128.392 121.223 0.054 0.000 2.361 423 L HA 0.329 4.668 4.340 -0.002 0.000 0.278 423 L C -2.129 174.486 176.870 -0.424 0.000 1.113 423 L CA -1.181 53.596 54.840 -0.105 0.000 0.849 423 L CB 0.342 42.324 42.059 -0.129 0.000 1.155 423 L HN 0.302 nan 8.230 nan 0.000 0.452 424 P HA 0.170 nan 4.420 nan 0.000 0.267 424 P C -2.123 174.686 177.300 -0.819 0.000 1.205 424 P CA -0.980 61.417 63.100 -1.171 0.000 0.765 424 P CB 0.120 31.370 31.700 -0.749 0.000 0.828 425 P HA -0.003 nan 4.420 nan 0.000 0.229 425 P C -0.213 176.910 177.300 -0.295 0.000 1.160 425 P CA 0.865 63.654 63.100 -0.518 0.000 0.777 425 P CB 0.242 31.621 31.700 -0.535 0.000 0.814 426 F N 0.605 120.273 119.950 -0.470 0.000 2.539 426 F HA 0.544 5.069 4.527 -0.002 0.000 0.318 426 F C -0.592 175.026 175.800 -0.304 0.000 1.135 426 F CA -1.343 56.454 58.000 -0.338 0.000 0.915 426 F CB 1.952 40.743 39.000 -0.348 0.000 1.176 426 F HN -0.439 nan 8.300 nan 0.000 0.440 427 K N 8.054 127.892 120.400 -0.938 0.000 2.367 427 K HA 0.496 4.815 4.320 -0.002 0.000 0.263 427 K C -2.722 173.275 176.600 -1.005 0.000 1.000 427 K CA -2.164 53.676 56.287 -0.745 0.000 0.891 427 K CB 1.350 33.604 32.500 -0.411 0.000 1.117 427 K HN 0.300 nan 8.250 nan 0.000 0.443 428 P HA -0.087 nan 4.420 nan 0.000 0.261 428 P C -0.820 176.458 177.300 -0.038 0.000 1.173 428 P CA 0.191 63.061 63.100 -0.383 0.000 0.760 428 P CB 0.507 32.130 31.700 -0.128 0.000 0.783 429 Q N 2.064 122.003 119.800 0.230 0.000 3.122 429 Q HA 0.148 4.487 4.340 -0.002 0.000 0.360 429 Q C 0.033 176.108 176.000 0.124 0.000 1.300 429 Q CA -0.326 55.550 55.803 0.122 0.000 0.982 429 Q CB -0.274 28.534 28.738 0.117 0.000 1.534 429 Q HN 0.319 nan 8.270 nan 0.000 0.474 430 V N -1.255 118.739 119.914 0.134 0.000 2.488 430 V HA 0.259 4.378 4.120 -0.002 0.000 0.277 430 V C 1.384 177.502 176.094 0.040 0.000 1.046 430 V CA -0.051 62.303 62.300 0.090 0.000 0.986 430 V CB 0.965 32.862 31.823 0.123 0.000 0.989 430 V HN 0.415 nan 8.190 nan 0.000 0.475 431 T N 1.241 115.808 114.554 0.020 0.000 2.976 431 T HA 0.169 4.518 4.350 -0.002 0.000 0.257 431 T C 0.902 175.604 174.700 0.004 0.000 1.051 431 T CA 0.729 62.834 62.100 0.009 0.000 1.141 431 T CB -0.131 68.738 68.868 0.003 0.000 0.881 431 T HN 1.205 nan 8.240 nan 0.000 0.461 432 S N -0.407 115.291 115.700 -0.004 0.000 2.811 432 S HA 0.541 5.010 4.470 -0.002 0.000 0.311 432 S C 0.394 174.958 174.600 -0.061 0.000 1.152 432 S CA -0.890 57.291 58.200 -0.031 0.000 0.864 432 S CB 1.766 64.940 63.200 -0.043 0.000 1.226 432 S HN -0.001 nan 8.310 nan 0.000 0.541 433 E N 0.029 120.120 120.200 -0.182 0.000 2.230 433 E HA 0.035 4.384 4.350 -0.002 0.000 0.192 433 E C 1.586 177.902 176.600 -0.474 0.000 0.987 433 E CA 0.639 56.825 56.400 -0.356 0.000 0.841 433 E CB -0.032 29.230 29.700 -0.729 0.000 0.783 433 E HN 0.437 nan 8.360 nan 0.000 0.481 434 V N 1.856 121.517 119.914 -0.422 0.000 3.646 434 V HA -0.041 4.078 4.120 -0.002 0.000 0.277 434 V C 0.007 176.050 176.094 -0.085 0.000 1.274 434 V CA 0.231 62.371 62.300 -0.265 0.000 1.164 434 V CB -0.211 31.520 31.823 -0.154 0.000 0.926 434 V HN -0.036 nan 8.190 nan 0.000 0.442 435 D N 0.893 121.279 120.400 -0.024 0.000 2.339 435 D HA 0.148 4.787 4.640 -0.002 0.000 0.256 435 D C 0.855 177.236 176.300 0.135 0.000 1.214 435 D CA 0.406 54.427 54.000 0.036 0.000 0.877 435 D CB 1.425 42.240 40.800 0.026 0.000 1.111 435 D HN 0.442 nan 8.370 nan 0.000 0.478 436 T N 0.570 115.198 114.554 0.124 0.000 3.355 436 T HA 0.139 4.488 4.350 -0.002 0.000 0.276 436 T C 1.396 176.198 174.700 0.170 0.000 1.003 436 T CA -0.658 61.602 62.100 0.267 0.000 0.943 436 T CB -0.105 68.871 68.868 0.179 0.000 1.158 436 T HN 0.467 nan 8.240 nan 0.000 0.513 437 R N 0.249 120.720 120.500 -0.048 0.000 2.152 437 R HA -0.070 4.269 4.340 -0.002 0.000 0.232 437 R C 0.588 176.649 176.300 -0.399 0.000 1.117 437 R CA 1.068 57.026 56.100 -0.236 0.000 0.981 437 R CB -0.903 29.145 30.300 -0.419 0.000 0.870 437 R HN 0.518 nan 8.270 nan 0.000 0.451 438 Y N 0.188 120.337 120.300 -0.250 0.000 2.537 438 Y HA 0.298 4.846 4.550 -0.002 0.000 0.303 438 Y C -0.306 174.638 175.900 -1.593 0.000 1.176 438 Y CA -0.780 56.755 58.100 -0.943 0.000 1.273 438 Y CB 0.141 38.260 38.460 -0.568 0.000 1.110 438 Y HN -0.100 nan 8.280 nan 0.000 0.518 439 F N -0.792 118.824 119.950 -0.556 0.000 2.577 439 F HA 0.319 4.845 4.527 -0.001 0.000 0.318 439 F C -0.038 175.738 175.800 -0.041 0.000 1.065 439 F CA -1.674 56.157 58.000 -0.281 0.000 0.929 439 F CB 0.957 39.951 39.000 -0.011 0.000 1.237 439 F HN -0.193 nan 8.300 nan 0.000 0.468 440 D N 1.399 122.044 120.400 0.407 0.000 2.455 440 D HA 0.033 4.671 4.640 -0.002 0.000 0.241 440 D C 0.564 177.020 176.300 0.261 0.000 1.138 440 D CA 0.425 54.657 54.000 0.386 0.000 0.877 440 D CB 0.882 41.897 40.800 0.358 0.000 1.187 440 D HN 0.477 nan 8.370 nan 0.000 0.451 441 D N 1.214 121.714 120.400 0.167 0.000 2.178 441 D HA -0.168 4.471 4.640 -0.002 0.000 0.201 441 D C 1.651 177.967 176.300 0.026 0.000 0.980 441 D CA 0.786 54.845 54.000 0.098 0.000 0.842 441 D CB 0.046 40.888 40.800 0.070 0.000 0.948 441 D HN 0.609 nan 8.370 nan 0.000 0.472 442 E N -0.705 119.450 120.200 -0.074 0.000 2.136 442 E HA -0.249 4.100 4.350 -0.002 0.000 0.202 442 E C 1.442 177.853 176.600 -0.314 0.000 1.019 442 E CA 1.304 57.536 56.400 -0.279 0.000 0.819 442 E CB -0.107 29.273 29.700 -0.532 0.000 0.739 442 E HN 0.372 nan 8.360 nan 0.000 0.458 443 F N -0.481 119.530 119.950 0.102 0.000 2.243 443 F HA -0.008 4.517 4.527 -0.003 0.000 0.287 443 F C 2.876 178.713 175.800 0.061 0.000 1.067 443 F CA 0.925 58.974 58.000 0.082 0.000 1.304 443 F CB -0.552 38.506 39.000 0.096 0.000 1.087 443 F HN 0.059 nan 8.300 nan 0.000 0.513 444 T N -1.423 113.285 114.554 0.256 0.000 3.007 444 T HA -0.038 4.311 4.350 -0.002 0.000 0.270 444 T C 1.816 176.577 174.700 0.102 0.000 1.107 444 T CA 0.900 63.091 62.100 0.150 0.000 1.118 444 T CB -0.467 68.485 68.868 0.140 0.000 0.889 444 T HN 0.205 nan 8.240 nan 0.000 0.506 445 A N 0.791 123.664 122.820 0.089 0.000 2.123 445 A HA 0.194 4.513 4.320 -0.002 0.000 0.214 445 A C 1.320 178.938 177.584 0.057 0.000 1.152 445 A CA -0.097 51.975 52.037 0.060 0.000 0.728 445 A CB -0.315 18.710 19.000 0.041 0.000 0.814 445 A HN 0.663 nan 8.150 nan 0.000 0.464 446 Q N 0.845 120.690 119.800 0.074 0.000 2.327 446 Q HA 0.328 4.667 4.340 -0.002 0.000 0.254 446 Q C -0.519 175.519 176.000 0.064 0.000 0.952 446 Q CA -0.276 55.568 55.803 0.069 0.000 0.884 446 Q CB 0.802 29.596 28.738 0.094 0.000 1.224 446 Q HN 0.316 nan 8.270 nan 0.000 0.422 447 S N 2.359 118.090 115.700 0.051 0.000 2.528 447 S HA 0.213 4.682 4.470 -0.002 0.000 0.277 447 S C 0.315 174.943 174.600 0.046 0.000 1.297 447 S CA -0.643 57.585 58.200 0.046 0.000 1.052 447 S CB 0.019 63.241 63.200 0.037 0.000 0.917 447 S HN 0.458 nan 8.310 nan 0.000 0.492 448 I N 2.129 122.728 120.570 0.049 0.000 2.598 448 I HA 0.436 4.605 4.170 -0.002 0.000 0.284 448 I C 0.418 176.545 176.117 0.016 0.000 1.140 448 I CA -0.123 61.201 61.300 0.040 0.000 1.420 448 I CB -0.069 37.971 38.000 0.067 0.000 1.387 448 I HN 0.528 nan 8.210 nan 0.000 0.553 449 T N 3.572 118.123 114.554 -0.005 0.000 2.883 449 T HA 0.711 5.060 4.350 -0.002 0.000 0.301 449 T C -0.247 174.424 174.700 -0.048 0.000 1.158 449 T CA -0.878 61.210 62.100 -0.019 0.000 1.007 449 T CB 1.701 70.568 68.868 -0.002 0.000 1.186 449 T HN 0.525 nan 8.240 nan 0.000 0.499 467 R N 0.944 121.478 120.500 0.057 0.000 3.782 467 R HA 0.204 4.543 4.340 -0.002 0.000 0.291 467 R C 0.411 176.769 176.300 0.096 0.000 1.539 467 R CA 0.543 56.688 56.100 0.076 0.000 1.345 467 R CB -0.757 29.570 30.300 0.045 0.000 1.408 467 R HN 0.452 nan 8.270 nan 0.000 0.654 468 T N -0.809 113.816 114.554 0.119 0.000 3.324 468 T HA 0.006 4.355 4.350 -0.002 0.000 0.250 468 T C -0.037 174.790 174.700 0.212 0.000 1.059 468 T CA -0.238 61.943 62.100 0.135 0.000 0.951 468 T CB -0.709 68.236 68.868 0.127 0.000 1.030 468 T HN 0.528 nan 8.240 nan 0.000 0.576 469 H N 0.154 119.290 119.070 0.109 0.000 2.732 469 H HA 0.308 4.863 4.556 -0.003 0.000 0.351 469 H C -0.827 174.612 175.328 0.185 0.000 1.090 469 H CA -0.095 56.040 56.048 0.145 0.000 1.431 469 H CB 0.174 29.990 29.762 0.090 0.000 1.447 469 H HN 0.234 nan 8.280 nan 0.000 0.582 470 F N 6.904 126.433 119.950 -0.701 0.000 2.334 470 F HA 0.257 4.783 4.527 -0.003 0.000 0.367 470 F C -1.818 173.625 175.800 -0.596 0.000 1.115 470 F CA -2.194 55.501 58.000 -0.507 0.000 1.116 470 F CB 1.137 39.858 39.000 -0.465 0.000 1.230 470 F HN 0.536 nan 8.300 nan 0.000 0.484 471 P HA -0.061 nan 4.420 nan 0.000 0.275 471 P C -0.494 176.903 177.300 0.161 0.000 1.227 471 P CA 0.060 63.242 63.100 0.137 0.000 0.781 471 P CB 1.204 32.999 31.700 0.159 0.000 0.906 472 Q N 0.852 120.783 119.800 0.218 0.000 2.464 472 Q HA -0.204 4.135 4.340 -0.002 0.000 0.304 472 Q C -1.083 175.061 176.000 0.240 0.000 1.401 472 Q CA 0.433 56.351 55.803 0.191 0.000 0.806 472 Q CB -1.555 27.262 28.738 0.132 0.000 1.134 472 Q HN 0.676 nan 8.270 nan 0.000 0.411 473 F N -0.489 119.521 119.950 0.100 0.000 2.496 473 F HA 0.209 4.736 4.527 0.000 0.000 0.274 473 F C 0.443 176.306 175.800 0.105 0.000 0.924 473 F CA 0.073 58.120 58.000 0.078 0.000 1.147 473 F CB 0.431 39.440 39.000 0.016 0.000 0.969 473 F HN 0.042 nan 8.300 nan 0.000 0.749 474 D N 0.847 121.449 120.400 0.338 0.000 2.423 474 D HA 0.183 4.822 4.640 -0.002 0.000 0.238 474 D C -1.229 175.237 176.300 0.276 0.000 1.142 474 D CA 1.091 55.272 54.000 0.303 0.000 0.884 474 D CB 0.623 41.621 40.800 0.329 0.000 1.199 474 D HN 0.284 nan 8.370 nan 0.000 0.438 475 Y N -0.706 119.662 120.300 0.114 0.000 2.620 475 Y HA 0.345 4.894 4.550 -0.002 0.000 0.331 475 Y C -1.688 174.321 175.900 0.182 0.000 1.173 475 Y CA -0.568 57.592 58.100 0.100 0.000 1.076 475 Y CB 1.234 39.708 38.460 0.024 0.000 1.336 475 Y HN 0.301 nan 8.280 nan 0.000 0.459 476 S N 2.590 117.853 115.700 -0.728 0.000 2.538 476 S HA 0.669 5.138 4.470 -0.002 0.000 0.288 476 S C 0.235 174.248 174.600 -0.977 0.000 1.108 476 S CA -0.237 57.664 58.200 -0.499 0.000 0.971 476 S CB 1.761 64.912 63.200 -0.082 0.000 1.041 476 S HN 0.959 nan 8.310 nan 0.000 0.483 477 A N 2.038 124.551 122.820 -0.512 0.000 2.015 477 A HA -0.008 4.311 4.320 -0.002 0.000 0.219 477 A C 1.941 179.429 177.584 -0.160 0.000 1.163 477 A CA 1.581 53.487 52.037 -0.219 0.000 0.646 477 A CB -0.538 18.419 19.000 -0.071 0.000 0.806 477 A HN 0.636 nan 8.150 nan 0.000 0.448 478 S N -0.305 115.296 115.700 -0.164 0.000 2.377 478 S HA 0.038 4.507 4.470 -0.002 0.000 0.223 478 S C 1.711 176.265 174.600 -0.075 0.000 1.030 478 S CA 1.051 59.202 58.200 -0.081 0.000 0.970 478 S CB -0.350 62.825 63.200 -0.043 0.000 0.830 478 S HN 0.551 nan 8.310 nan 0.000 0.473 479 I N 0.380 120.881 120.570 -0.116 0.000 2.546 479 I HA -0.040 4.129 4.170 -0.002 0.000 0.255 479 I C 1.302 177.373 176.117 -0.076 0.000 1.163 479 I CA 0.956 62.203 61.300 -0.088 0.000 1.457 479 I CB 0.060 38.004 38.000 -0.093 0.000 1.092 479 I HN 0.047 nan 8.210 nan 0.000 0.434 480 R N 0.000 120.425 120.500 -0.124 0.000 2.786 480 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 480 R CA 0.000 56.107 56.100 0.012 0.000 0.921 480 R CB 0.000 30.375 30.300 0.125 0.000 0.687 480 R HN 0.000 nan 8.270 nan 0.000 0.535