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 2x7o_1_B DATA FIRST_RESID 171 DATA SEQUENCE ISEGTTLKDL IYDMTTSGSG SGLPLLVQRT IARTIVLQES IGKGRFGEVW DATA SEQUENCE RGKWRGEEVA VKIFSSREER SWFREAEIYQ TVMLRHENIL GFIAADNKDN DATA SEQUENCE GTWTQLWLVS DYHEHGSLFD YLNRYTVTVE GMIKLALSTA SGLAHLHMEI DATA SEQUENCE VGTQGKPAIA HRDLKSKNIL VKKNGTCCIA DLGLAVRHDS ATDTIDIAPN DATA SEQUENCE HRVGTKRYMA PEVLDDSINM KHFESFKRAD IYAMGLVFWE IARRCSIGGI DATA SEQUENCE HEDYQLPYYD LVPSDPSVEE MRKVVCEQKL RPNIPNRWQS CEALRVMAKI DATA SEQUENCE MRECWYANGA ARLTALRIKK TLSQLSQQEG 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 171 I HA 0.000 nan 4.170 nan 0.000 0.288 171 I C 0.000 176.176 176.117 0.098 0.000 1.063 171 I CA 0.000 61.374 61.300 0.123 0.000 1.566 171 I CB 0.000 38.135 38.000 0.225 0.000 1.214 172 S N 3.069 118.818 115.700 0.081 0.000 2.600 172 S HA 0.463 4.934 4.470 0.000 0.000 0.265 172 S C -0.070 174.561 174.600 0.051 0.000 1.325 172 S CA -0.651 57.582 58.200 0.055 0.000 1.002 172 S CB 0.883 64.111 63.200 0.046 0.000 0.921 172 S HN 0.503 nan 8.310 nan 0.000 0.554 173 E N 0.338 120.553 120.200 0.025 0.000 2.384 173 E HA 0.460 4.810 4.350 0.000 0.000 0.266 173 E C 1.281 177.890 176.600 0.015 0.000 1.012 173 E CA 0.977 57.381 56.400 0.007 0.000 0.901 173 E CB 0.087 29.785 29.700 -0.004 0.000 0.967 173 E HN 1.039 nan 8.360 nan 0.000 0.435 174 G N 2.467 111.270 108.800 0.006 0.000 2.195 174 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 174 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 174 G C 0.376 175.304 174.900 0.047 0.000 0.984 174 G CA 0.176 45.285 45.100 0.015 0.000 0.633 174 G HN 0.546 nan 8.290 nan 0.000 0.525 175 T N 2.465 117.069 114.554 0.084 0.000 2.870 175 T HA 0.512 4.862 4.350 0.000 0.000 0.300 175 T C 0.727 175.576 174.700 0.247 0.000 0.989 175 T CA 0.799 62.992 62.100 0.156 0.000 1.139 175 T CB 1.367 70.350 68.868 0.193 0.000 0.920 175 T HN 0.903 nan 8.240 nan 0.000 0.537 176 T N 0.728 115.427 114.554 0.243 0.000 2.950 176 T HA 0.485 4.835 4.350 0.000 0.000 0.288 176 T C 1.187 176.072 174.700 0.309 0.000 1.035 176 T CA -1.052 61.239 62.100 0.320 0.000 1.028 176 T CB 1.269 70.236 68.868 0.165 0.000 1.109 176 T HN 0.266 nan 8.240 nan 0.000 0.514 177 L N 0.690 122.105 121.223 0.320 0.000 2.083 177 L HA 0.093 4.433 4.340 0.000 0.000 0.209 177 L C 2.616 179.506 176.870 0.032 0.000 1.083 177 L CA 1.808 56.688 54.840 0.067 0.000 0.752 177 L CB -0.582 41.544 42.059 0.112 0.000 0.899 177 L HN 0.797 nan 8.230 nan 0.000 0.433 178 K N -0.681 119.763 120.400 0.074 0.000 2.147 178 K HA -0.158 4.163 4.320 0.000 0.000 0.205 178 K C 1.674 178.312 176.600 0.064 0.000 1.049 178 K CA 1.535 57.856 56.287 0.057 0.000 0.936 178 K CB -0.034 32.497 32.500 0.052 0.000 0.722 178 K HN 0.403 nan 8.250 nan 0.000 0.446 179 D N 0.312 120.753 120.400 0.069 0.000 2.149 179 D HA -0.101 4.539 4.640 0.000 0.000 0.201 179 D C 1.794 178.155 176.300 0.102 0.000 0.972 179 D CA 0.855 54.901 54.000 0.077 0.000 0.835 179 D CB 0.050 40.891 40.800 0.069 0.000 0.966 179 D HN 0.175 nan 8.370 nan 0.000 0.476 180 L N 0.492 121.743 121.223 0.046 0.000 2.141 180 L HA -0.089 4.251 4.340 0.000 0.000 0.209 180 L C 2.407 179.280 176.870 0.005 0.000 1.094 180 L CA 0.514 55.350 54.840 -0.006 0.000 0.763 180 L CB -0.175 41.806 42.059 -0.130 0.000 0.908 180 L HN -0.023 nan 8.230 nan 0.000 0.437 181 I N -1.575 119.009 120.570 0.024 0.000 2.226 181 I HA -0.340 3.831 4.170 0.000 0.000 0.245 181 I C 2.441 178.602 176.117 0.075 0.000 1.100 181 I CA 1.422 62.742 61.300 0.033 0.000 1.374 181 I CB -0.322 37.700 38.000 0.037 0.000 1.057 181 I HN 0.171 nan 8.210 nan 0.000 0.413 182 Y N 1.590 121.887 120.300 -0.005 0.000 2.242 182 Y HA -0.266 4.284 4.550 0.000 0.000 0.291 182 Y C 2.203 178.106 175.900 0.004 0.000 1.137 182 Y CA 1.575 59.677 58.100 0.003 0.000 1.181 182 Y CB -0.201 38.263 38.460 0.007 0.000 0.989 182 Y HN 0.185 nan 8.280 nan 0.000 0.527 183 D N 0.117 120.573 120.400 0.094 0.000 2.218 183 D HA -0.180 4.460 4.640 0.000 0.000 0.204 183 D C 2.039 178.315 176.300 -0.040 0.000 0.976 183 D CA 1.959 55.975 54.000 0.026 0.000 0.853 183 D CB -0.147 40.688 40.800 0.059 0.000 0.939 183 D HN 0.635 nan 8.370 nan 0.000 0.481 184 M N -1.461 118.116 119.600 -0.038 0.000 2.545 184 M HA 0.106 4.586 4.480 0.000 0.000 0.264 184 M C 1.882 178.154 176.300 -0.048 0.000 1.155 184 M CA 0.688 55.970 55.300 -0.031 0.000 1.162 184 M CB -0.115 32.483 32.600 -0.004 0.000 1.330 184 M HN -0.328 nan 8.290 nan 0.000 0.479 185 T N 1.268 115.777 114.554 -0.076 0.000 2.770 185 T HA -0.064 4.286 4.350 0.000 0.000 0.263 185 T C 1.910 176.527 174.700 -0.138 0.000 1.039 185 T CA 2.125 64.177 62.100 -0.081 0.000 1.142 185 T CB -0.526 68.305 68.868 -0.061 0.000 0.868 185 T HN 0.670 nan 8.240 nan 0.000 0.435 186 T N -0.201 114.187 114.554 -0.277 0.000 3.169 186 T HA 0.244 4.594 4.350 0.000 0.000 0.250 186 T C 0.948 175.533 174.700 -0.192 0.000 1.111 186 T CA -0.226 61.689 62.100 -0.308 0.000 1.010 186 T CB -0.120 68.372 68.868 -0.627 0.000 0.984 186 T HN 0.160 nan 8.240 nan 0.000 0.537 187 S N -0.054 115.567 115.700 -0.131 0.000 2.608 187 S HA 0.494 4.964 4.470 0.000 0.000 0.261 187 S C 1.895 176.468 174.600 -0.046 0.000 1.314 187 S CA -0.026 58.131 58.200 -0.072 0.000 0.992 187 S CB 0.420 63.592 63.200 -0.046 0.000 0.935 187 S HN 0.446 nan 8.310 nan 0.000 0.564 188 G N 1.204 109.988 108.800 -0.027 0.000 2.446 188 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 188 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 188 G C 0.413 175.306 174.900 -0.012 0.000 1.168 188 G CA 0.994 46.084 45.100 -0.017 0.000 0.771 188 G HN 1.002 nan 8.290 nan 0.000 0.551 189 S N -0.390 115.304 115.700 -0.009 0.000 2.437 189 S HA 0.542 5.013 4.470 0.000 0.000 0.305 189 S C 0.884 175.483 174.600 -0.001 0.000 1.109 189 S CA -0.028 58.170 58.200 -0.003 0.000 1.099 189 S CB 1.880 65.079 63.200 -0.001 0.000 1.004 189 S HN 0.345 nan 8.310 nan 0.000 0.475 190 G N 1.991 110.795 108.800 0.007 0.000 3.094 190 G HA2 0.175 4.136 3.960 0.000 0.000 0.208 190 G HA3 0.175 4.136 3.960 0.000 0.000 0.208 190 G C 0.610 175.529 174.900 0.031 0.000 1.189 190 G CA 0.110 45.221 45.100 0.018 0.000 0.856 190 G HN 0.907 nan 8.290 nan 0.000 0.510 191 S N -0.728 114.987 115.700 0.025 0.000 2.661 191 S HA 0.658 5.128 4.470 0.000 0.000 0.265 191 S C 0.956 175.589 174.600 0.056 0.000 1.225 191 S CA -0.208 58.013 58.200 0.035 0.000 0.986 191 S CB 1.131 64.343 63.200 0.020 0.000 1.008 191 S HN 0.323 nan 8.310 nan 0.000 0.565 192 G N -0.647 108.205 108.800 0.087 0.000 2.653 192 G HA2 0.435 4.395 3.960 0.000 0.000 0.265 192 G HA3 0.435 4.395 3.960 0.000 0.000 0.265 192 G C -0.225 174.718 174.900 0.071 0.000 1.237 192 G CA -1.013 44.163 45.100 0.126 0.000 0.946 192 G HN 0.717 nan 8.290 nan 0.000 0.522 193 L N 0.980 122.232 121.223 0.049 0.000 2.483 193 L HA 0.174 4.514 4.340 0.000 0.000 0.275 193 L C -1.631 175.254 176.870 0.026 0.000 1.220 193 L CA -1.151 53.696 54.840 0.011 0.000 0.833 193 L CB 0.467 42.502 42.059 -0.039 0.000 1.102 193 L HN 0.287 nan 8.230 nan 0.000 0.490 194 P HA 0.009 nan 4.420 nan 0.000 0.268 194 P C 0.659 177.979 177.300 0.033 0.000 1.208 194 P CA -0.136 62.980 63.100 0.026 0.000 0.777 194 P CB 0.493 32.206 31.700 0.021 0.000 0.875 195 L N 1.563 122.812 121.223 0.043 0.000 2.081 195 L HA -0.220 4.120 4.340 0.000 0.000 0.212 195 L C 2.240 179.138 176.870 0.047 0.000 1.080 195 L CA 1.466 56.339 54.840 0.055 0.000 0.754 195 L CB -0.656 41.438 42.059 0.058 0.000 0.893 195 L HN 0.393 nan 8.230 nan 0.000 0.433 196 L N -1.219 120.025 121.223 0.036 0.000 2.109 196 L HA -0.122 4.218 4.340 0.000 0.000 0.207 196 L C 2.281 179.169 176.870 0.029 0.000 1.086 196 L CA 0.999 55.858 54.840 0.032 0.000 0.760 196 L CB -0.025 42.051 42.059 0.028 0.000 0.910 196 L HN -0.057 nan 8.230 nan 0.000 0.437 197 V N -0.840 119.087 119.914 0.022 0.000 2.358 197 V HA -0.281 3.839 4.120 0.000 0.000 0.246 197 V C 2.405 178.492 176.094 -0.013 0.000 1.047 197 V CA 1.749 64.054 62.300 0.009 0.000 1.035 197 V CB -0.677 31.143 31.823 -0.005 0.000 0.658 197 V HN 0.496 nan 8.190 nan 0.000 0.452 198 Q N -0.305 119.490 119.800 -0.009 0.000 2.124 198 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 198 Q C 2.504 178.512 176.000 0.012 0.000 0.977 198 Q CA 1.712 57.505 55.803 -0.017 0.000 0.850 198 Q CB -0.210 28.544 28.738 0.027 0.000 0.901 198 Q HN 0.516 nan 8.270 nan 0.000 0.429 199 R N -0.226 120.293 120.500 0.032 0.000 2.092 199 R HA -0.094 4.246 4.340 0.000 0.000 0.231 199 R C 2.018 178.330 176.300 0.020 0.000 1.119 199 R CA 1.609 57.726 56.100 0.028 0.000 0.970 199 R CB 0.067 30.385 30.300 0.029 0.000 0.864 199 R HN 0.206 nan 8.270 nan 0.000 0.440 200 T N 0.817 115.394 114.554 0.039 0.000 2.812 200 T HA -0.063 4.287 4.350 0.000 0.000 0.264 200 T C 1.814 176.605 174.700 0.151 0.000 1.042 200 T CA 1.265 63.414 62.100 0.081 0.000 1.140 200 T CB -0.114 68.811 68.868 0.096 0.000 0.870 200 T HN 0.143 nan 8.240 nan 0.000 0.445 201 I N 1.758 122.385 120.570 0.095 0.000 2.127 201 I HA -0.203 3.967 4.170 0.000 0.000 0.241 201 I C 2.974 179.189 176.117 0.163 0.000 1.075 201 I CA 1.350 62.680 61.300 0.050 0.000 1.334 201 I CB -0.541 37.246 38.000 -0.355 0.000 1.040 201 I HN 0.189 nan 8.210 nan 0.000 0.405 202 A N 0.568 123.440 122.820 0.088 0.000 1.978 202 A HA -0.186 4.135 4.320 0.000 0.000 0.220 202 A C 2.258 179.809 177.584 -0.056 0.000 1.170 202 A CA 1.557 53.663 52.037 0.114 0.000 0.636 202 A CB -0.570 18.476 19.000 0.076 0.000 0.810 202 A HN 0.381 nan 8.150 nan 0.000 0.448 203 R N -1.049 119.417 120.500 -0.057 0.000 2.320 203 R HA 0.105 4.445 4.340 0.000 0.000 0.211 203 R C 0.723 177.024 176.300 0.002 0.000 0.931 203 R CA 0.947 56.980 56.100 -0.111 0.000 1.071 203 R CB 0.085 30.321 30.300 -0.106 0.000 1.025 203 R HN 0.468 nan 8.270 nan 0.000 0.495 204 T N -0.276 114.358 114.554 0.134 0.000 2.959 204 T HA 0.266 4.616 4.350 0.000 0.000 0.254 204 T C 0.628 175.420 174.700 0.154 0.000 1.003 204 T CA -0.230 61.947 62.100 0.127 0.000 0.950 204 T CB 0.486 69.458 68.868 0.173 0.000 1.090 204 T HN -0.014 nan 8.240 nan 0.000 0.503 205 I N 3.012 123.775 120.570 0.323 0.000 2.662 205 I HA 0.043 4.213 4.170 0.000 0.000 0.285 205 I C -0.197 176.053 176.117 0.221 0.000 1.161 205 I CA -0.039 61.462 61.300 0.334 0.000 1.415 205 I CB 0.610 38.867 38.000 0.428 0.000 1.385 205 I HN -0.076 nan 8.210 nan 0.000 0.552 206 V N 8.324 128.318 119.914 0.133 0.000 2.368 206 V HA 0.189 4.309 4.120 0.000 0.000 0.266 206 V C 0.345 176.497 176.094 0.098 0.000 1.045 206 V CA -0.572 61.781 62.300 0.088 0.000 0.899 206 V CB 0.686 32.527 31.823 0.030 0.000 1.006 206 V HN 0.439 nan 8.190 nan 0.000 0.470 207 L N 5.352 126.641 121.223 0.109 0.000 2.410 207 L HA 0.182 4.522 4.340 0.000 0.000 0.273 207 L C 1.325 178.271 176.870 0.127 0.000 1.144 207 L CA 0.131 55.036 54.840 0.108 0.000 0.863 207 L CB 0.634 42.715 42.059 0.036 0.000 1.140 207 L HN 0.669 nan 8.230 nan 0.000 0.463 208 Q N 2.983 122.864 119.800 0.135 0.000 2.252 208 Q HA 0.135 4.475 4.340 0.000 0.000 0.195 208 Q C -0.057 176.029 176.000 0.144 0.000 0.974 208 Q CA 0.776 56.638 55.803 0.098 0.000 0.846 208 Q CB 0.481 29.231 28.738 0.022 0.000 0.943 208 Q HN 0.811 nan 8.270 nan 0.000 0.516 209 E N -0.811 119.478 120.200 0.149 0.000 2.407 209 E HA 0.420 4.770 4.350 0.000 0.000 0.279 209 E C -1.302 175.188 176.600 -0.184 0.000 1.012 209 E CA -0.540 55.883 56.400 0.038 0.000 0.800 209 E CB 1.329 31.009 29.700 -0.033 0.000 1.276 209 E HN -0.116 nan 8.360 nan 0.000 0.452 210 S N 1.154 116.423 115.700 -0.718 0.000 2.505 210 S HA 0.235 4.705 4.470 0.000 0.000 0.276 210 S C 0.737 175.027 174.600 -0.517 0.000 1.274 210 S CA -0.450 57.035 58.200 -1.192 0.000 1.053 210 S CB -0.054 62.248 63.200 -1.496 0.000 0.919 210 S HN 0.536 nan 8.310 nan 0.000 0.490 211 I N 4.532 124.888 120.570 -0.357 0.000 2.315 211 I HA 0.330 4.500 4.170 0.000 0.000 0.233 211 I C 1.493 177.533 176.117 -0.129 0.000 1.067 211 I CA 0.437 61.653 61.300 -0.140 0.000 1.376 211 I CB -0.518 37.482 38.000 0.000 0.000 1.143 211 I HN 0.681 nan 8.210 nan 0.000 0.421 212 G N -0.159 108.567 108.800 -0.123 0.000 2.749 212 G HA2 0.588 4.548 3.960 0.000 0.000 0.300 212 G HA3 0.588 4.548 3.960 0.000 0.000 0.300 212 G C -1.538 173.312 174.900 -0.082 0.000 1.352 212 G CA -0.530 44.523 45.100 -0.078 0.000 0.789 212 G HN -0.057 nan 8.290 nan 0.000 0.509 213 K N -0.779 119.594 120.400 -0.046 0.000 2.422 213 K HA 0.641 4.961 4.320 0.000 0.000 0.251 213 K C -0.100 176.483 176.600 -0.028 0.000 0.933 213 K CA -0.646 55.619 56.287 -0.036 0.000 0.798 213 K CB 2.602 35.084 32.500 -0.031 0.000 1.238 213 K HN 0.706 nan 8.250 nan 0.000 0.428 214 G N 0.591 109.374 108.800 -0.029 0.000 3.211 214 G HA2 0.196 4.156 3.960 0.000 0.000 0.167 214 G HA3 0.196 4.156 3.960 0.000 0.000 0.167 214 G C 0.404 175.254 174.900 -0.084 0.000 1.212 214 G CA -0.456 44.620 45.100 -0.040 0.000 0.928 214 G HN 0.651 nan 8.290 nan 0.000 0.607 215 R N -1.425 118.978 120.500 -0.163 0.000 2.173 215 R HA 0.290 4.630 4.340 0.000 0.000 0.208 215 R C -0.268 175.746 176.300 -0.477 0.000 1.035 215 R CA 0.589 56.459 56.100 -0.383 0.000 1.004 215 R CB -0.059 29.891 30.300 -0.584 0.000 0.917 215 R HN 0.231 nan 8.270 nan 0.000 0.462 216 F N 1.302 121.311 119.950 0.098 0.000 2.507 216 F HA 0.546 5.073 4.527 0.000 0.000 0.328 216 F C 0.820 176.580 175.800 -0.066 0.000 1.136 216 F CA -0.266 57.819 58.000 0.141 0.000 0.930 216 F CB 2.243 41.451 39.000 0.347 0.000 1.166 216 F HN 0.353 nan 8.300 nan 0.000 0.436 217 G N 2.655 111.506 108.800 0.084 0.000 2.697 217 G HA2 -0.203 3.757 3.960 0.000 0.000 0.240 217 G HA3 -0.203 3.757 3.960 0.000 0.000 0.240 217 G C -1.021 173.825 174.900 -0.090 0.000 1.346 217 G CA -0.373 44.631 45.100 -0.159 0.000 0.887 217 G HN 0.837 nan 8.290 nan 0.000 0.569 218 E N -1.593 118.566 120.200 -0.068 0.000 2.275 218 E HA 0.532 4.882 4.350 0.000 0.000 0.270 218 E C -0.474 176.181 176.600 0.092 0.000 0.882 218 E CA -0.899 55.525 56.400 0.040 0.000 0.758 218 E CB 1.976 31.788 29.700 0.186 0.000 1.195 218 E HN 0.604 nan 8.360 nan 0.000 0.419 219 V N 4.171 124.092 119.914 0.012 0.000 2.461 219 V HA 0.307 4.427 4.120 0.000 0.000 0.275 219 V C -0.722 175.371 176.094 -0.001 0.000 1.047 219 V CA -0.185 62.141 62.300 0.042 0.000 0.955 219 V CB 0.110 31.950 31.823 0.028 0.000 0.988 219 V HN 0.583 nan 8.190 nan 0.000 0.471 220 W N 3.331 124.572 121.300 -0.099 0.000 2.761 220 W HA 0.620 5.280 4.660 0.000 0.000 0.340 220 W C 0.212 176.682 176.519 -0.081 0.000 1.072 220 W CA -0.873 56.414 57.345 -0.098 0.000 1.215 220 W CB 1.454 30.813 29.460 -0.168 0.000 1.420 220 W HN 0.349 nan 8.180 nan 0.000 0.519 221 R N 1.806 122.384 120.500 0.130 0.000 2.202 221 R HA 0.590 4.930 4.340 0.000 0.000 0.334 221 R C 0.209 176.511 176.300 0.003 0.000 1.036 221 R CA -0.086 56.001 56.100 -0.022 0.000 0.878 221 R CB 0.072 30.288 30.300 -0.139 0.000 1.067 221 R HN 0.729 nan 8.270 nan 0.000 0.457 222 G N 2.653 111.436 108.800 -0.028 0.000 2.568 222 G HA2 0.425 4.385 3.960 0.000 0.000 0.313 222 G HA3 0.425 4.385 3.960 0.000 0.000 0.313 222 G C -1.215 173.686 174.900 0.001 0.000 1.227 222 G CA -0.624 44.490 45.100 0.024 0.000 0.979 222 G HN 0.467 nan 8.290 nan 0.000 0.486 223 K N 0.047 120.483 120.400 0.060 0.000 2.613 223 K HA 0.164 4.484 4.320 0.000 0.000 0.248 223 K C -1.984 174.695 176.600 0.131 0.000 0.959 223 K CA -0.453 55.872 56.287 0.063 0.000 0.855 223 K CB 2.404 34.908 32.500 0.008 0.000 1.143 223 K HN 0.515 nan 8.250 nan 0.000 0.437 224 W N 4.559 125.859 121.300 -0.000 0.000 2.283 224 W HA 0.227 4.887 4.660 0.000 0.000 0.317 224 W C 0.081 176.601 176.519 0.002 0.000 1.042 224 W CA -0.163 57.188 57.345 0.010 0.000 1.348 224 W CB 0.590 30.058 29.460 0.014 0.000 1.216 224 W HN 0.640 nan 8.180 nan 0.000 0.404 225 R N 4.639 124.877 120.500 -0.438 0.000 3.422 225 R HA -0.244 4.096 4.340 0.000 0.000 0.267 225 R C 1.036 177.263 176.300 -0.122 0.000 1.074 225 R CA 1.086 56.949 56.100 -0.395 0.000 0.718 225 R CB -1.729 28.182 30.300 -0.649 0.000 1.157 225 R HN 1.200 nan 8.270 nan 0.000 0.440 226 G N -0.586 108.174 108.800 -0.067 0.000 2.454 226 G HA2 -0.351 3.609 3.960 0.000 0.000 0.225 226 G HA3 -0.351 3.609 3.960 0.000 0.000 0.225 226 G C 0.046 174.957 174.900 0.018 0.000 1.138 226 G CA 0.347 45.434 45.100 -0.022 0.000 0.667 226 G HN 0.466 nan 8.290 nan 0.000 0.512 227 E N 1.991 122.230 120.200 0.065 0.000 2.384 227 E HA 0.428 4.778 4.350 0.000 0.000 0.266 227 E C 0.206 176.849 176.600 0.071 0.000 1.012 227 E CA -0.047 56.404 56.400 0.086 0.000 0.901 227 E CB 0.659 30.441 29.700 0.138 0.000 0.967 227 E HN 0.543 nan 8.360 nan 0.000 0.435 228 E N 1.407 121.622 120.200 0.026 0.000 2.360 228 E HA 0.207 4.557 4.350 0.000 0.000 0.269 228 E C -0.844 175.750 176.600 -0.011 0.000 1.022 228 E CA -0.049 56.312 56.400 -0.064 0.000 0.887 228 E CB 1.352 30.970 29.700 -0.137 0.000 0.990 228 E HN 0.073 nan 8.360 nan 0.000 0.426 229 V N 1.483 121.362 119.914 -0.059 0.000 3.114 229 V HA 0.629 4.749 4.120 0.000 0.000 0.308 229 V C -1.465 174.639 176.094 0.017 0.000 1.168 229 V CA -0.579 61.733 62.300 0.020 0.000 1.015 229 V CB 2.203 34.057 31.823 0.053 0.000 1.050 229 V HN 0.745 nan 8.190 nan 0.000 0.433 230 A N 4.096 126.964 122.820 0.080 0.000 2.288 230 A HA 0.833 5.153 4.320 0.000 0.000 0.320 230 A C -1.119 176.495 177.584 0.049 0.000 1.217 230 A CA -0.430 51.672 52.037 0.108 0.000 0.840 230 A CB 1.339 20.432 19.000 0.155 0.000 1.179 230 A HN 0.896 nan 8.150 nan 0.000 0.504 231 V N 2.965 122.897 119.914 0.029 0.000 2.531 231 V HA 0.384 4.504 4.120 0.000 0.000 0.301 231 V C -0.047 176.013 176.094 -0.056 0.000 1.034 231 V CA -0.633 61.630 62.300 -0.061 0.000 0.865 231 V CB 1.832 33.506 31.823 -0.248 0.000 0.995 231 V HN 0.894 nan 8.190 nan 0.000 0.424 232 K N 5.152 125.539 120.400 -0.022 0.000 2.334 232 K HA 0.580 4.900 4.320 0.000 0.000 0.265 232 K C -0.927 175.609 176.600 -0.107 0.000 1.039 232 K CA -0.493 55.768 56.287 -0.043 0.000 0.920 232 K CB 0.765 33.283 32.500 0.030 0.000 1.160 232 K HN 0.612 nan 8.250 nan 0.000 0.451 233 I N 5.519 125.957 120.570 -0.220 0.000 2.301 233 I HA 0.180 4.350 4.170 0.000 0.000 0.292 233 I C -0.402 175.678 176.117 -0.061 0.000 1.046 233 I CA -0.439 60.734 61.300 -0.211 0.000 1.282 233 I CB 0.239 37.989 38.000 -0.417 0.000 1.409 233 I HN 0.380 nan 8.210 nan 0.000 0.484 234 F N 3.807 123.829 119.950 0.120 0.000 2.379 234 F HA 0.333 4.860 4.527 0.000 0.000 0.332 234 F C 1.112 176.966 175.800 0.090 0.000 1.096 234 F CA -0.095 57.995 58.000 0.150 0.000 1.105 234 F CB 1.137 40.262 39.000 0.209 0.000 1.189 234 F HN 0.351 nan 8.300 nan 0.000 0.515 235 S N 0.374 116.242 115.700 0.279 0.000 2.614 235 S HA 0.057 4.527 4.470 0.000 0.000 0.265 235 S C 1.209 175.879 174.600 0.118 0.000 1.303 235 S CA -0.201 58.098 58.200 0.166 0.000 1.000 235 S CB 1.230 64.515 63.200 0.142 0.000 0.935 235 S HN 0.773 nan 8.310 nan 0.000 0.551 236 S N 1.907 117.629 115.700 0.037 0.000 2.399 236 S HA -0.133 4.337 4.470 0.000 0.000 0.231 236 S C 1.586 176.182 174.600 -0.007 0.000 1.022 236 S CA 0.744 58.934 58.200 -0.018 0.000 0.983 236 S CB -0.263 62.891 63.200 -0.077 0.000 0.803 236 S HN 0.625 nan 8.310 nan 0.000 0.480 237 R N 1.993 122.502 120.500 0.015 0.000 2.090 237 R HA 0.001 4.341 4.340 0.000 0.000 0.228 237 R C 1.314 177.653 176.300 0.065 0.000 1.110 237 R CA 1.424 57.541 56.100 0.029 0.000 0.973 237 R CB -0.245 30.076 30.300 0.035 0.000 0.869 237 R HN 0.780 nan 8.270 nan 0.000 0.440 238 E N 1.587 121.860 120.200 0.121 0.000 2.368 238 E HA -0.024 4.326 4.350 0.000 0.000 0.283 238 E C 0.225 176.887 176.600 0.103 0.000 1.476 238 E CA -0.067 56.417 56.400 0.139 0.000 1.786 238 E CB 0.178 30.052 29.700 0.289 0.000 1.518 238 E HN 0.487 nan 8.360 nan 0.000 0.456 239 E N 0.791 121.027 120.200 0.060 0.000 2.208 239 E HA -0.205 4.145 4.350 0.000 0.000 0.193 239 E C 1.977 178.650 176.600 0.121 0.000 0.988 239 E CA 0.251 56.699 56.400 0.081 0.000 0.828 239 E CB -0.034 29.688 29.700 0.036 0.000 0.763 239 E HN 0.119 nan 8.360 nan 0.000 0.478 240 R N 1.252 121.772 120.500 0.033 0.000 2.081 240 R HA -0.014 4.326 4.340 0.000 0.000 0.235 240 R C 2.164 178.427 176.300 -0.062 0.000 1.131 240 R CA 1.891 58.001 56.100 0.015 0.000 0.960 240 R CB -0.382 29.902 30.300 -0.026 0.000 0.856 240 R HN 0.127 nan 8.270 nan 0.000 0.436 241 S N -0.834 114.732 115.700 -0.223 0.000 2.406 241 S HA -0.124 4.346 4.470 0.000 0.000 0.228 241 S C 1.296 175.678 174.600 -0.363 0.000 1.020 241 S CA 1.024 59.013 58.200 -0.353 0.000 0.965 241 S CB -0.384 62.429 63.200 -0.645 0.000 0.798 241 S HN 0.553 nan 8.310 nan 0.000 0.488 242 W N 1.502 122.385 121.300 -0.696 0.000 2.407 242 W HA -0.047 4.613 4.660 0.000 0.000 0.305 242 W C 1.821 178.148 176.519 -0.321 0.000 1.196 242 W CA 0.816 57.615 57.345 -0.909 0.000 1.311 242 W CB -0.593 28.417 29.460 -0.750 0.000 1.135 242 W HN 0.248 nan 8.180 nan 0.000 0.514 243 F N 1.624 121.431 119.950 -0.238 0.000 2.146 243 F HA -0.089 4.438 4.527 0.000 0.000 0.298 243 F C 2.471 178.068 175.800 -0.339 0.000 1.096 243 F CA 2.143 59.931 58.000 -0.353 0.000 1.275 243 F CB -0.665 38.304 39.000 -0.052 0.000 1.008 243 F HN -0.263 nan 8.300 nan 0.000 0.480 244 R N 0.231 120.550 120.500 -0.301 0.000 2.091 244 R HA -0.200 4.140 4.340 0.000 0.000 0.238 244 R C 2.270 178.338 176.300 -0.387 0.000 1.136 244 R CA 1.917 57.815 56.100 -0.337 0.000 0.959 244 R CB -0.608 29.593 30.300 -0.164 0.000 0.856 244 R HN 0.442 nan 8.270 nan 0.000 0.437 245 E N -0.083 119.922 120.200 -0.325 0.000 2.072 245 E HA -0.115 4.235 4.350 0.000 0.000 0.190 245 E C 1.926 178.354 176.600 -0.286 0.000 0.982 245 E CA 0.936 57.212 56.400 -0.206 0.000 0.803 245 E CB 0.022 29.725 29.700 0.006 0.000 0.755 245 E HN 0.335 nan 8.360 nan 0.000 0.453 246 A N 0.827 123.331 122.820 -0.527 0.000 1.933 246 A HA -0.216 4.104 4.320 0.000 0.000 0.218 246 A C 1.993 179.215 177.584 -0.603 0.000 1.175 246 A CA 1.706 53.371 52.037 -0.620 0.000 0.628 246 A CB -0.390 18.091 19.000 -0.864 0.000 0.814 246 A HN 0.167 nan 8.150 nan 0.000 0.444 247 E N 0.009 119.778 120.200 -0.718 0.000 2.107 247 E HA -0.059 4.291 4.350 0.000 0.000 0.191 247 E C 1.683 178.019 176.600 -0.440 0.000 0.982 247 E CA 1.068 57.086 56.400 -0.636 0.000 0.809 247 E CB -0.296 28.862 29.700 -0.904 0.000 0.756 247 E HN 0.640 nan 8.360 nan 0.000 0.459 248 I N -0.601 119.708 120.570 -0.436 0.000 2.286 248 I HA -0.232 3.938 4.170 0.000 0.000 0.245 248 I C 1.549 177.425 176.117 -0.402 0.000 1.104 248 I CA 0.946 62.014 61.300 -0.386 0.000 1.397 248 I CB -0.160 37.602 38.000 -0.398 0.000 1.072 248 I HN 0.178 nan 8.210 nan 0.000 0.417 249 Y N 0.139 120.158 120.300 -0.468 0.000 2.373 249 Y HA -0.164 4.386 4.550 0.000 0.000 0.293 249 Y C 2.628 178.209 175.900 -0.532 0.000 1.129 249 Y CA 0.896 58.645 58.100 -0.585 0.000 1.226 249 Y CB 0.074 37.861 38.460 -1.120 0.000 1.000 249 Y HN 0.218 nan 8.280 nan 0.000 0.549 250 Q N -0.216 119.380 119.800 -0.340 0.000 2.050 250 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 250 Q C 2.391 178.332 176.000 -0.099 0.000 0.988 250 Q CA 1.575 57.272 55.803 -0.176 0.000 0.845 250 Q CB -0.283 28.361 28.738 -0.156 0.000 0.917 250 Q HN 0.434 nan 8.270 nan 0.000 0.481 251 T N -0.429 114.054 114.554 -0.118 0.000 2.685 251 T HA -0.172 4.179 4.350 0.000 0.000 0.268 251 T C 1.844 176.500 174.700 -0.074 0.000 1.034 251 T CA 2.155 64.203 62.100 -0.086 0.000 1.149 251 T CB -1.329 67.481 68.868 -0.096 0.000 0.860 251 T HN 0.309 nan 8.240 nan 0.000 0.449 252 V N -0.794 119.063 119.914 -0.094 0.000 3.241 252 V HA 0.086 4.206 4.120 0.000 0.000 0.269 252 V C 1.777 177.850 176.094 -0.034 0.000 1.151 252 V CA 1.248 63.502 62.300 -0.076 0.000 1.158 252 V CB -1.336 30.426 31.823 -0.101 0.000 0.764 252 V HN 0.618 nan 8.190 nan 0.000 0.508 253 M N -1.742 117.849 119.600 -0.015 0.000 7.319 253 M HA -0.450 4.030 4.480 0.000 0.000 0.137 253 M C 1.426 177.767 176.300 0.069 0.000 0.480 253 M CA 3.131 58.446 55.300 0.025 0.000 1.311 253 M CB -1.830 30.784 32.600 0.022 0.000 0.421 253 M HN 0.774 nan 8.290 nan 0.000 0.254 254 L N -2.396 118.889 121.223 0.104 0.000 3.516 254 L HA -0.353 3.987 4.340 0.000 0.000 0.053 254 L C 0.650 177.653 176.870 0.222 0.000 4.360 254 L CA 2.701 57.687 54.840 0.244 0.000 0.629 254 L CB -1.735 40.501 42.059 0.296 0.000 3.504 254 L HN 0.817 nan 8.230 nan 0.000 0.750 255 R N 1.318 121.905 120.500 0.144 0.000 2.557 255 R HA -0.178 4.162 4.340 0.000 0.000 0.289 255 R C -0.235 176.093 176.300 0.047 0.000 1.001 255 R CA 1.483 57.641 56.100 0.097 0.000 0.869 255 R CB -1.489 28.857 30.300 0.076 0.000 2.320 255 R HN 0.877 nan 8.270 nan 0.000 0.517 256 H N 1.218 120.197 119.070 -0.152 0.000 2.679 256 H HA 0.172 4.728 4.556 0.000 0.000 0.367 256 H C 0.406 175.659 175.328 -0.125 0.000 1.162 256 H CA -0.337 55.543 56.048 -0.279 0.000 1.181 256 H CB 1.817 31.149 29.762 -0.716 0.000 1.693 256 H HN 0.657 nan 8.280 nan 0.000 0.538 257 E N 2.444 122.227 120.200 -0.695 0.000 2.118 257 E HA -0.174 4.176 4.350 0.000 0.000 0.195 257 E C 0.125 176.570 176.600 -0.258 0.000 0.992 257 E CA 1.190 57.339 56.400 -0.419 0.000 0.804 257 E CB 0.151 29.592 29.700 -0.431 0.000 0.741 257 E HN 0.631 nan 8.360 nan 0.000 0.458 258 N N -0.097 118.463 118.700 -0.233 0.000 2.295 258 N HA 0.108 4.848 4.740 0.000 0.000 0.221 258 N C -0.801 174.787 175.510 0.130 0.000 1.129 258 N CA -0.208 52.863 53.050 0.035 0.000 0.836 258 N CB 0.692 39.254 38.487 0.124 0.000 1.040 258 N HN 0.014 nan 8.380 nan 0.000 0.494 259 I N 1.269 121.916 120.570 0.128 0.000 2.545 259 I HA 0.199 4.369 4.170 0.000 0.000 0.292 259 I C -0.132 176.096 176.117 0.185 0.000 1.040 259 I CA -1.230 60.170 61.300 0.167 0.000 1.068 259 I CB 1.630 39.734 38.000 0.174 0.000 1.251 259 I HN -0.012 nan 8.210 nan 0.000 0.424 260 L N 5.525 126.899 121.223 0.252 0.000 2.660 260 L HA 0.143 4.483 4.340 0.000 0.000 0.272 260 L C 1.003 178.012 176.870 0.232 0.000 1.194 260 L CA 0.488 55.483 54.840 0.259 0.000 0.945 260 L CB 0.108 42.342 42.059 0.292 0.000 1.212 260 L HN 0.783 nan 8.230 nan 0.000 0.490 261 G N 5.744 114.642 108.800 0.163 0.000 2.469 261 G HA2 0.037 3.997 3.960 0.000 0.000 0.293 261 G HA3 0.037 3.997 3.960 0.000 0.000 0.293 261 G C -0.292 174.643 174.900 0.058 0.000 0.982 261 G CA -0.453 44.714 45.100 0.113 0.000 1.401 261 G HN 0.610 nan 8.290 nan 0.000 0.453 262 F N 2.941 122.828 119.950 -0.104 0.000 2.471 262 F HA 0.415 4.942 4.527 0.000 0.000 0.353 262 F C 0.934 176.667 175.800 -0.112 0.000 1.113 262 F CA -0.442 57.427 58.000 -0.218 0.000 1.262 262 F CB 0.815 39.639 39.000 -0.294 0.000 1.146 262 F HN 0.312 nan 8.300 nan 0.000 0.578 263 I N 3.010 123.069 120.570 -0.851 0.000 3.534 263 I HA 0.407 4.577 4.170 0.000 0.000 0.251 263 I C 0.271 175.919 176.117 -0.781 0.000 1.136 263 I CA 0.265 61.197 61.300 -0.614 0.000 1.475 263 I CB 0.000 37.764 38.000 -0.394 0.000 1.526 263 I HN 0.632 nan 8.210 nan 0.000 0.454 264 A N 0.507 122.760 122.820 -0.945 0.000 2.594 264 A HA 0.905 5.225 4.320 0.000 0.000 0.291 264 A C -1.611 175.824 177.584 -0.247 0.000 1.105 264 A CA -0.292 51.450 52.037 -0.492 0.000 0.694 264 A CB 1.474 20.356 19.000 -0.196 0.000 1.291 264 A HN 0.177 nan 8.150 nan 0.000 0.410 265 A N 0.869 123.784 122.820 0.159 0.000 2.402 265 A HA 0.733 5.053 4.320 0.000 0.000 0.291 265 A C -1.488 176.363 177.584 0.444 0.000 1.051 265 A CA -0.179 52.099 52.037 0.401 0.000 0.716 265 A CB 1.331 20.546 19.000 0.358 0.000 1.223 265 A HN 0.958 nan 8.150 nan 0.000 0.425 266 D N 1.313 122.060 120.400 0.577 0.000 2.859 266 D HA 0.379 5.019 4.640 0.000 0.000 0.223 266 D C -1.181 175.266 176.300 0.245 0.000 1.218 266 D CA -0.374 53.849 54.000 0.372 0.000 0.850 266 D CB 1.375 42.264 40.800 0.147 0.000 1.656 266 D HN 0.557 nan 8.370 nan 0.000 0.484 267 N N 2.750 121.497 118.700 0.077 0.000 2.446 267 N HA 0.264 5.004 4.740 0.000 0.000 0.265 267 N C 0.013 175.458 175.510 -0.107 0.000 0.975 267 N CA -0.570 52.396 53.050 -0.140 0.000 0.928 267 N CB 2.456 40.829 38.487 -0.190 0.000 1.160 267 N HN 0.285 nan 8.380 nan 0.000 0.495 268 K N 1.287 121.595 120.400 -0.153 0.000 2.020 268 K HA -0.011 4.309 4.320 0.000 0.000 0.206 268 K C 0.145 176.691 176.600 -0.089 0.000 1.038 268 K CA 0.879 57.075 56.287 -0.152 0.000 0.947 268 K CB 0.019 32.377 32.500 -0.236 0.000 0.744 268 K HN 0.525 nan 8.250 nan 0.000 0.442 269 D N 0.047 120.410 120.400 -0.061 0.000 2.567 269 D HA 0.174 4.814 4.640 0.000 0.000 0.275 269 D C -1.118 175.174 176.300 -0.014 0.000 1.195 269 D CA -0.697 53.292 54.000 -0.017 0.000 1.087 269 D CB 0.783 41.601 40.800 0.030 0.000 1.165 269 D HN 0.173 nan 8.370 nan 0.000 0.609 270 N N -0.727 117.982 118.700 0.016 0.000 2.242 270 N HA 0.523 5.263 4.740 0.000 0.000 0.292 270 N C 0.213 175.741 175.510 0.030 0.000 1.125 270 N CA -0.521 52.533 53.050 0.007 0.000 0.783 270 N CB 2.346 40.834 38.487 0.002 0.000 1.558 270 N HN 0.653 nan 8.380 nan 0.000 0.472 271 G N 0.805 109.605 108.800 -0.000 0.000 2.545 271 G HA2 -0.316 3.644 3.960 0.000 0.000 0.240 271 G HA3 -0.316 3.644 3.960 0.000 0.000 0.240 271 G C 0.462 175.324 174.900 -0.064 0.000 1.172 271 G CA 0.368 45.460 45.100 -0.013 0.000 0.949 271 G HN 0.555 nan 8.290 nan 0.000 0.574 272 T N -0.102 114.374 114.554 -0.131 0.000 3.014 272 T HA 0.080 4.430 4.350 0.000 0.000 0.263 272 T C 1.345 175.767 174.700 -0.464 0.000 1.078 272 T CA 1.885 63.779 62.100 -0.344 0.000 1.135 272 T CB -0.068 68.509 68.868 -0.485 0.000 0.895 272 T HN 0.412 nan 8.240 nan 0.000 0.480 273 W N 2.663 123.961 121.300 -0.004 0.000 3.086 273 W HA 0.318 4.978 4.660 0.000 0.000 0.436 273 W C -0.052 176.458 176.519 -0.015 0.000 0.939 273 W CA -0.785 56.558 57.345 -0.003 0.000 2.108 273 W CB -0.556 28.902 29.460 -0.004 0.000 1.093 273 W HN -0.115 nan 8.180 nan 0.000 0.783 274 T N 1.743 116.347 114.554 0.084 0.000 2.834 274 T HA 0.091 4.441 4.350 0.000 0.000 0.298 274 T C 0.144 174.860 174.700 0.027 0.000 0.966 274 T CA 0.023 62.134 62.100 0.019 0.000 1.141 274 T CB 0.698 69.534 68.868 -0.053 0.000 0.905 274 T HN 0.051 nan 8.240 nan 0.000 0.535 275 Q N 2.724 122.532 119.800 0.014 0.000 2.340 275 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 275 Q C -0.828 175.177 176.000 0.007 0.000 0.964 275 Q CA -0.412 55.440 55.803 0.082 0.000 0.900 275 Q CB 1.078 29.874 28.738 0.096 0.000 1.228 275 Q HN 0.553 nan 8.270 nan 0.000 0.449 276 L N 3.163 124.406 121.223 0.033 0.000 2.294 276 L HA 0.468 4.808 4.340 0.000 0.000 0.283 276 L C -1.060 176.006 176.870 0.327 0.000 1.015 276 L CA -0.657 54.007 54.840 -0.294 0.000 0.831 276 L CB 0.667 42.182 42.059 -0.907 0.000 1.217 276 L HN 0.470 nan 8.230 nan 0.000 0.420 277 W N 4.396 125.796 121.300 0.167 0.000 2.551 277 W HA 0.644 5.304 4.660 0.000 0.000 0.330 277 W C -0.792 176.099 176.519 0.620 0.000 1.063 277 W CA -0.706 56.856 57.345 0.363 0.000 1.222 277 W CB 1.549 31.122 29.460 0.188 0.000 1.349 277 W HN 0.135 nan 8.180 nan 0.000 0.536 278 L N 3.337 124.945 121.223 0.642 0.000 2.446 278 L HA 0.513 4.854 4.340 0.000 0.000 0.268 278 L C -0.996 176.013 176.870 0.231 0.000 0.975 278 L CA -0.551 54.589 54.840 0.500 0.000 0.848 278 L CB 1.460 43.905 42.059 0.643 0.000 1.225 278 L HN 0.108 nan 8.230 nan 0.000 0.410 279 V N 3.110 123.046 119.914 0.038 0.000 2.427 279 V HA 0.878 4.998 4.120 0.000 0.000 0.286 279 V C 0.092 176.024 176.094 -0.270 0.000 1.034 279 V CA -0.230 62.010 62.300 -0.100 0.000 0.893 279 V CB 1.413 33.172 31.823 -0.107 0.000 0.982 279 V HN 0.862 nan 8.190 nan 0.000 0.452 280 S N 2.078 117.696 115.700 -0.137 0.000 2.671 280 S HA 0.522 4.992 4.470 0.000 0.000 0.277 280 S C -1.253 173.306 174.600 -0.068 0.000 1.165 280 S CA -1.092 57.034 58.200 -0.123 0.000 0.822 280 S CB 1.814 64.980 63.200 -0.058 0.000 1.150 280 S HN 0.542 nan 8.310 nan 0.000 0.479 281 D N 0.969 121.327 120.400 -0.070 0.000 2.423 281 D HA 0.200 4.840 4.640 0.000 0.000 0.238 281 D C -0.846 175.317 176.300 -0.228 0.000 1.142 281 D CA 0.506 54.428 54.000 -0.130 0.000 0.884 281 D CB 0.241 40.955 40.800 -0.144 0.000 1.199 281 D HN 0.558 nan 8.370 nan 0.000 0.438 282 Y N 2.462 122.550 120.300 -0.352 0.000 2.323 282 Y HA 0.191 4.741 4.550 0.000 0.000 0.331 282 Y C -0.399 175.214 175.900 -0.479 0.000 1.092 282 Y CA -0.382 57.536 58.100 -0.303 0.000 1.150 282 Y CB 0.755 39.145 38.460 -0.117 0.000 1.200 282 Y HN 0.301 nan 8.280 nan 0.000 0.472 283 H N 5.553 124.229 119.070 -0.656 0.000 2.727 283 H HA 0.147 4.703 4.556 0.000 0.000 0.330 283 H C 0.380 175.254 175.328 -0.757 0.000 0.986 283 H CA -0.433 55.316 56.048 -0.499 0.000 1.251 283 H CB 1.873 31.507 29.762 -0.213 0.000 1.493 283 H HN 0.903 nan 8.280 nan 0.000 0.515 284 E N 1.943 121.843 120.200 -0.499 0.000 2.153 284 E HA -0.163 4.187 4.350 0.000 0.000 0.194 284 E C 1.112 177.586 176.600 -0.211 0.000 0.988 284 E CA 0.923 57.119 56.400 -0.341 0.000 0.811 284 E CB 0.287 29.894 29.700 -0.156 0.000 0.746 284 E HN 0.562 nan 8.360 nan 0.000 0.466 285 H N -0.567 118.465 119.070 -0.063 0.000 2.389 285 H HA 0.016 4.572 4.556 0.000 0.000 0.299 285 H C 1.449 176.802 175.328 0.042 0.000 1.081 285 H CA 1.034 57.096 56.048 0.022 0.000 1.345 285 H CB 0.065 29.779 29.762 -0.079 0.000 1.393 285 H HN 0.330 nan 8.280 nan 0.000 0.520 286 G N 0.299 109.147 108.800 0.079 0.000 2.527 286 G HA2 -0.287 3.673 3.960 0.000 0.000 0.227 286 G HA3 -0.287 3.673 3.960 0.000 0.000 0.227 286 G C 0.092 175.032 174.900 0.066 0.000 1.291 286 G CA 0.171 45.308 45.100 0.063 0.000 0.904 286 G HN 0.615 nan 8.290 nan 0.000 0.577 287 S N -0.588 115.173 115.700 0.102 0.000 2.600 287 S HA 0.494 4.964 4.470 0.000 0.000 0.265 287 S C 1.524 176.198 174.600 0.123 0.000 1.325 287 S CA 0.372 58.636 58.200 0.108 0.000 1.002 287 S CB 1.596 64.886 63.200 0.151 0.000 0.921 287 S HN 1.737 nan 8.310 nan 0.000 0.554 288 L N 0.797 122.082 121.223 0.103 0.000 2.131 288 L HA 0.070 4.410 4.340 0.000 0.000 0.210 288 L C 2.007 178.952 176.870 0.125 0.000 1.092 288 L CA 1.555 56.455 54.840 0.099 0.000 0.759 288 L CB -0.762 41.348 42.059 0.085 0.000 0.903 288 L HN 0.845 nan 8.230 nan 0.000 0.435 289 F N 0.198 120.181 119.950 0.054 0.000 2.102 289 F HA -0.231 4.296 4.527 0.000 0.000 0.298 289 F C 2.190 177.959 175.800 -0.050 0.000 1.105 289 F CA 2.037 60.076 58.000 0.065 0.000 1.239 289 F CB -0.268 38.842 39.000 0.184 0.000 0.991 289 F HN 0.188 nan 8.300 nan 0.000 0.474 290 D N -1.214 119.242 120.400 0.093 0.000 2.183 290 D HA -0.193 4.447 4.640 0.000 0.000 0.203 290 D C 1.911 178.200 176.300 -0.019 0.000 0.969 290 D CA 1.164 55.168 54.000 0.007 0.000 0.842 290 D CB -0.505 40.380 40.800 0.143 0.000 0.957 290 D HN 0.399 nan 8.370 nan 0.000 0.484 291 Y N 1.289 121.548 120.300 -0.070 0.000 2.163 291 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 291 Y C 2.155 177.996 175.900 -0.098 0.000 1.136 291 Y CA 1.000 59.096 58.100 -0.008 0.000 1.147 291 Y CB -0.212 38.219 38.460 -0.049 0.000 0.987 291 Y HN -0.173 nan 8.280 nan 0.000 0.509 292 L N 0.455 121.524 121.223 -0.256 0.000 2.093 292 L HA -0.178 4.162 4.340 0.000 0.000 0.208 292 L C 2.062 178.559 176.870 -0.622 0.000 1.085 292 L CA 1.875 56.416 54.840 -0.498 0.000 0.755 292 L CB -1.078 40.564 42.059 -0.694 0.000 0.904 292 L HN 0.264 nan 8.230 nan 0.000 0.435 293 N N -1.147 117.105 118.700 -0.747 0.000 2.453 293 N HA -0.154 4.586 4.740 0.000 0.000 0.183 293 N C 1.964 177.303 175.510 -0.285 0.000 1.041 293 N CA 0.715 53.502 53.050 -0.438 0.000 0.900 293 N CB 0.114 38.348 38.487 -0.421 0.000 0.961 293 N HN 0.176 nan 8.380 nan 0.000 0.443 294 R N -1.722 118.587 120.500 -0.317 0.000 2.140 294 R HA 0.127 4.467 4.340 0.000 0.000 0.200 294 R C -0.327 175.657 176.300 -0.526 0.000 1.069 294 R CA 0.270 56.145 56.100 -0.374 0.000 1.088 294 R CB 0.256 30.347 30.300 -0.349 0.000 1.012 294 R HN 0.122 nan 8.270 nan 0.000 0.500 295 Y N 0.245 120.262 120.300 -0.473 0.000 2.496 295 Y HA 0.251 4.802 4.550 0.000 0.000 0.331 295 Y C -0.053 175.590 175.900 -0.429 0.000 1.140 295 Y CA -0.697 57.098 58.100 -0.508 0.000 1.166 295 Y CB 1.953 39.905 38.460 -0.845 0.000 1.249 295 Y HN -0.051 nan 8.280 nan 0.000 0.479 296 T N -0.527 113.916 114.554 -0.185 0.000 2.770 296 T HA 0.544 4.894 4.350 0.000 0.000 0.283 296 T C -0.717 173.880 174.700 -0.173 0.000 0.988 296 T CA -0.761 61.188 62.100 -0.253 0.000 0.957 296 T CB 0.990 69.592 68.868 -0.444 0.000 0.930 296 T HN 0.471 nan 8.240 nan 0.000 0.443 297 V N 3.679 123.503 119.914 -0.149 0.000 2.785 297 V HA 0.487 4.607 4.120 0.000 0.000 0.300 297 V C 0.593 176.614 176.094 -0.122 0.000 1.062 297 V CA -0.118 62.118 62.300 -0.105 0.000 1.029 297 V CB 1.537 33.316 31.823 -0.072 0.000 1.024 297 V HN 1.204 nan 8.190 nan 0.000 0.477 298 T N 4.142 118.634 114.554 -0.103 0.000 2.862 298 T HA 0.310 4.660 4.350 0.000 0.000 0.276 298 T C 1.242 175.874 174.700 -0.113 0.000 0.974 298 T CA -0.408 61.632 62.100 -0.100 0.000 0.966 298 T CB 1.500 70.321 68.868 -0.080 0.000 1.072 298 T HN 0.414 nan 8.240 nan 0.000 0.538 299 V N 0.623 120.473 119.914 -0.106 0.000 2.287 299 V HA -0.167 3.953 4.120 0.000 0.000 0.248 299 V C 2.625 178.654 176.094 -0.109 0.000 1.053 299 V CA 1.939 64.170 62.300 -0.114 0.000 1.027 299 V CB -0.729 31.037 31.823 -0.095 0.000 0.646 299 V HN 0.939 nan 8.190 nan 0.000 0.447 300 E N 0.269 120.414 120.200 -0.091 0.000 2.106 300 E HA -0.155 4.195 4.350 0.000 0.000 0.192 300 E C 2.289 178.829 176.600 -0.100 0.000 0.984 300 E CA 1.212 57.560 56.400 -0.086 0.000 0.806 300 E CB -0.338 29.319 29.700 -0.070 0.000 0.750 300 E HN 0.604 nan 8.360 nan 0.000 0.458 301 G N 1.258 109.996 108.800 -0.104 0.000 2.408 301 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 301 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 301 G C 1.527 176.346 174.900 -0.134 0.000 1.150 301 G CA 0.681 45.713 45.100 -0.113 0.000 0.776 301 G HN 0.229 nan 8.290 nan 0.000 0.542 302 M N 0.068 119.580 119.600 -0.146 0.000 2.117 302 M HA -0.021 4.459 4.480 0.000 0.000 0.262 302 M C 2.445 178.620 176.300 -0.209 0.000 1.065 302 M CA 1.440 56.629 55.300 -0.184 0.000 1.114 302 M CB -0.216 32.260 32.600 -0.207 0.000 1.361 302 M HN 0.268 nan 8.290 nan 0.000 0.408 303 I N 0.033 120.498 120.570 -0.174 0.000 2.252 303 I HA -0.299 3.871 4.170 0.000 0.000 0.245 303 I C 2.320 178.350 176.117 -0.144 0.000 1.102 303 I CA 1.172 62.376 61.300 -0.159 0.000 1.385 303 I CB -0.498 37.433 38.000 -0.115 0.000 1.064 303 I HN 0.237 nan 8.210 nan 0.000 0.414 304 K N 0.800 121.121 120.400 -0.131 0.000 2.103 304 K HA -0.145 4.175 4.320 0.000 0.000 0.207 304 K C 2.127 178.645 176.600 -0.137 0.000 1.048 304 K CA 1.379 57.594 56.287 -0.121 0.000 0.930 304 K CB -0.245 32.181 32.500 -0.124 0.000 0.716 304 K HN 0.323 nan 8.250 nan 0.000 0.444 305 L N 0.088 121.211 121.223 -0.166 0.000 2.072 305 L HA -0.105 4.235 4.340 0.000 0.000 0.205 305 L C 2.566 179.340 176.870 -0.160 0.000 1.079 305 L CA 0.963 55.702 54.840 -0.170 0.000 0.752 305 L CB -0.478 41.475 42.059 -0.178 0.000 0.906 305 L HN 0.141 nan 8.230 nan 0.000 0.436 306 A N -0.079 122.586 122.820 -0.258 0.000 1.897 306 A HA -0.149 4.171 4.320 0.000 0.000 0.215 306 A C 2.285 179.836 177.584 -0.055 0.000 1.181 306 A CA 1.202 52.995 52.037 -0.407 0.000 0.620 306 A CB -0.637 17.897 19.000 -0.776 0.000 0.821 306 A HN 0.329 nan 8.150 nan 0.000 0.443 307 L N 0.505 121.698 121.223 -0.050 0.000 2.046 307 L HA -0.198 4.142 4.340 0.000 0.000 0.208 307 L C 2.968 179.863 176.870 0.042 0.000 1.077 307 L CA 1.995 56.846 54.840 0.019 0.000 0.747 307 L CB -0.234 41.816 42.059 -0.016 0.000 0.896 307 L HN 0.573 nan 8.230 nan 0.000 0.432 308 S N -2.256 113.447 115.700 0.004 0.000 2.382 308 S HA -0.179 4.291 4.470 0.000 0.000 0.228 308 S C 1.800 176.426 174.600 0.045 0.000 1.027 308 S CA 1.565 59.770 58.200 0.009 0.000 0.991 308 S CB -0.951 62.220 63.200 -0.048 0.000 0.823 308 S HN 0.448 nan 8.310 nan 0.000 0.469 309 T N 2.519 117.116 114.554 0.072 0.000 2.821 309 T HA 0.184 4.534 4.350 0.000 0.000 0.267 309 T C 2.204 176.967 174.700 0.106 0.000 1.046 309 T CA 1.170 63.337 62.100 0.111 0.000 1.139 309 T CB -0.630 68.366 68.868 0.213 0.000 0.871 309 T HN 0.600 nan 8.240 nan 0.000 0.454 310 A N 1.436 124.351 122.820 0.160 0.000 1.897 310 A HA -0.014 4.306 4.320 0.000 0.000 0.215 310 A C 2.571 180.174 177.584 0.031 0.000 1.181 310 A CA 1.574 53.663 52.037 0.087 0.000 0.620 310 A CB -0.683 18.416 19.000 0.165 0.000 0.821 310 A HN 0.429 nan 8.150 nan 0.000 0.443 311 S N -0.211 115.527 115.700 0.064 0.000 2.406 311 S HA -0.004 4.466 4.470 0.000 0.000 0.228 311 S C 2.013 176.647 174.600 0.058 0.000 1.020 311 S CA 0.876 59.122 58.200 0.078 0.000 0.965 311 S CB -0.474 62.809 63.200 0.139 0.000 0.798 311 S HN 0.739 nan 8.310 nan 0.000 0.488 312 G N 1.613 110.453 108.800 0.066 0.000 2.414 312 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 312 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 312 G C 1.317 176.209 174.900 -0.013 0.000 1.188 312 G CA 0.598 45.731 45.100 0.054 0.000 0.783 312 G HN 0.423 nan 8.290 nan 0.000 0.537 313 L N 1.094 122.271 121.223 -0.077 0.000 2.291 313 L HA 0.323 4.663 4.340 0.000 0.000 0.214 313 L C 2.975 179.666 176.870 -0.298 0.000 1.120 313 L CA 1.476 56.193 54.840 -0.206 0.000 0.799 313 L CB -0.294 41.590 42.059 -0.293 0.000 0.925 313 L HN 0.234 nan 8.230 nan 0.000 0.446 314 A N -1.518 121.206 122.820 -0.161 0.000 1.930 314 A HA -0.269 4.051 4.320 0.000 0.000 0.217 314 A C 2.193 179.746 177.584 -0.051 0.000 1.175 314 A CA 1.686 53.665 52.037 -0.097 0.000 0.627 314 A CB -0.807 18.170 19.000 -0.039 0.000 0.815 314 A HN 0.635 nan 8.150 nan 0.000 0.443 315 H N -0.586 118.371 119.070 -0.188 0.000 2.395 315 H HA 0.121 4.677 4.556 0.000 0.000 0.299 315 H C 1.754 177.029 175.328 -0.088 0.000 1.070 315 H CA 1.531 57.443 56.048 -0.226 0.000 1.356 315 H CB -0.111 29.325 29.762 -0.543 0.000 1.401 315 H HN 0.360 nan 8.280 nan 0.000 0.524 316 L N -0.696 120.559 121.223 0.054 0.000 2.027 316 L HA -0.184 4.156 4.340 0.000 0.000 0.206 316 L C 2.223 179.207 176.870 0.190 0.000 1.074 316 L CA 1.541 56.447 54.840 0.109 0.000 0.745 316 L CB -0.449 41.699 42.059 0.148 0.000 0.898 316 L HN 0.503 nan 8.230 nan 0.000 0.433 317 H N -1.573 117.520 119.070 0.038 0.000 2.462 317 H HA -0.057 4.499 4.556 0.000 0.000 0.292 317 H C 1.013 176.365 175.328 0.040 0.000 1.049 317 H CA -0.266 55.826 56.048 0.072 0.000 1.334 317 H CB 0.195 29.989 29.762 0.054 0.000 1.404 317 H HN 0.190 nan 8.280 nan 0.000 0.544 318 M N 2.001 121.647 119.600 0.078 0.000 2.246 318 M HA -0.024 4.457 4.480 0.000 0.000 0.350 318 M C -0.211 176.059 176.300 -0.051 0.000 1.406 318 M CA 0.624 55.913 55.300 -0.019 0.000 1.089 318 M CB 0.454 32.983 32.600 -0.120 0.000 1.782 318 M HN 0.037 nan 8.290 nan 0.000 0.457 319 E N 5.380 125.565 120.200 -0.025 0.000 2.165 319 E HA 0.408 4.758 4.350 0.000 0.000 0.266 319 E C -1.586 174.982 176.600 -0.052 0.000 0.889 319 E CA -0.554 55.821 56.400 -0.043 0.000 0.756 319 E CB 0.956 30.644 29.700 -0.019 0.000 1.131 319 E HN 0.712 nan 8.360 nan 0.000 0.411 320 I N 4.704 125.233 120.570 -0.068 0.000 2.328 320 I HA 0.205 4.375 4.170 0.000 0.000 0.287 320 I C -0.434 175.650 176.117 -0.055 0.000 1.012 320 I CA -0.769 60.498 61.300 -0.055 0.000 1.195 320 I CB 1.443 39.410 38.000 -0.055 0.000 1.350 320 I HN 0.200 nan 8.210 nan 0.000 0.464 321 V N 5.314 125.200 119.914 -0.047 0.000 2.465 321 V HA 0.729 4.849 4.120 0.000 0.000 0.279 321 V C 0.896 176.966 176.094 -0.041 0.000 1.045 321 V CA -0.200 62.070 62.300 -0.051 0.000 0.938 321 V CB 0.943 32.736 31.823 -0.050 0.000 0.986 321 V HN 1.053 nan 8.190 nan 0.000 0.467 322 G N 2.532 111.305 108.800 -0.043 0.000 2.321 322 G HA2 0.053 4.013 3.960 0.000 0.000 0.219 322 G HA3 0.053 4.013 3.960 0.000 0.000 0.219 322 G C 0.292 175.172 174.900 -0.034 0.000 1.057 322 G CA 0.462 45.541 45.100 -0.035 0.000 0.849 322 G HN 0.921 nan 8.290 nan 0.000 0.520 323 T N -0.304 114.225 114.554 -0.042 0.000 12.481 323 T HA -0.447 3.904 4.350 0.000 0.000 0.418 323 T C 2.054 176.732 174.700 -0.037 0.000 1.450 323 T CA 3.326 65.401 62.100 -0.041 0.000 2.393 323 T CB -1.127 67.720 68.868 -0.034 0.000 2.837 323 T HN 1.412 nan 8.240 nan 0.000 0.792 324 Q N 3.249 123.032 119.800 -0.029 0.000 2.364 324 Q HA 0.364 4.704 4.340 0.000 0.000 0.207 324 Q C 1.519 177.504 176.000 -0.025 0.000 0.970 324 Q CA 1.514 57.303 55.803 -0.023 0.000 0.888 324 Q CB -0.722 28.007 28.738 -0.016 0.000 0.951 324 Q HN 0.882 nan 8.270 nan 0.000 0.469 325 G N 1.040 109.820 108.800 -0.034 0.000 2.485 325 G HA2 0.372 4.332 3.960 0.000 0.000 0.260 325 G HA3 0.372 4.332 3.960 0.000 0.000 0.260 325 G C -0.805 174.065 174.900 -0.051 0.000 1.459 325 G CA -0.501 44.575 45.100 -0.040 0.000 1.060 325 G HN 0.376 nan 8.290 nan 0.000 0.546 326 K N -0.091 120.269 120.400 -0.068 0.000 2.371 326 K HA 0.593 4.913 4.320 0.000 0.000 0.251 326 K C -3.018 173.525 176.600 -0.095 0.000 0.934 326 K CA -1.856 54.383 56.287 -0.079 0.000 0.798 326 K CB 2.899 35.352 32.500 -0.078 0.000 1.204 326 K HN 0.245 nan 8.250 nan 0.000 0.427 327 P HA 0.096 nan 4.420 nan 0.000 0.276 327 P C -0.774 176.471 177.300 -0.092 0.000 1.244 327 P CA -0.531 62.492 63.100 -0.129 0.000 0.801 327 P CB 0.995 32.597 31.700 -0.164 0.000 1.006 328 A N 2.572 125.344 122.820 -0.080 0.000 2.451 328 A HA 0.408 4.728 4.320 0.000 0.000 0.266 328 A C 0.162 177.806 177.584 0.099 0.000 1.119 328 A CA -0.150 51.915 52.037 0.047 0.000 0.786 328 A CB -1.020 18.069 19.000 0.149 0.000 1.061 328 A HN 0.423 nan 8.150 nan 0.000 0.503 329 I N 2.091 122.783 120.570 0.203 0.000 2.406 329 I HA 0.540 4.710 4.170 0.000 0.000 0.290 329 I C 0.474 176.786 176.117 0.324 0.000 0.999 329 I CA -0.190 61.245 61.300 0.226 0.000 1.124 329 I CB 2.079 40.119 38.000 0.066 0.000 1.289 329 I HN 0.631 nan 8.210 nan 0.000 0.441 330 A N 4.287 127.288 122.820 0.302 0.000 2.288 330 A HA 0.355 4.675 4.320 0.000 0.000 0.320 330 A C 0.725 178.398 177.584 0.148 0.000 1.217 330 A CA -0.404 51.723 52.037 0.149 0.000 0.840 330 A CB 0.306 19.223 19.000 -0.138 0.000 1.179 330 A HN 0.902 nan 8.150 nan 0.000 0.504 331 H N 1.978 121.119 119.070 0.119 0.000 2.357 331 H HA -0.096 4.460 4.556 0.000 0.000 0.301 331 H C 0.953 176.335 175.328 0.091 0.000 1.082 331 H CA 2.149 58.250 56.048 0.088 0.000 1.342 331 H CB 0.166 29.980 29.762 0.087 0.000 1.389 331 H HN 0.956 nan 8.280 nan 0.000 0.511 332 R N -0.776 119.856 120.500 0.220 0.000 4.037 332 R HA -0.231 4.109 4.340 0.000 0.000 0.418 332 R C -0.278 176.157 176.300 0.224 0.000 0.701 332 R CA 1.717 57.935 56.100 0.198 0.000 1.660 332 R CB -1.415 28.969 30.300 0.139 0.000 2.238 332 R HN 0.381 nan 8.270 nan 0.000 0.429 333 D N 0.466 121.045 120.400 0.298 0.000 2.405 333 D HA 0.356 4.996 4.640 0.000 0.000 0.264 333 D C -1.107 175.385 176.300 0.319 0.000 1.240 333 D CA -0.226 53.937 54.000 0.272 0.000 0.893 333 D CB 0.529 41.448 40.800 0.199 0.000 1.198 333 D HN 0.083 nan 8.370 nan 0.000 0.514 334 L N 3.743 125.057 121.223 0.152 0.000 2.275 334 L HA 0.538 4.878 4.340 0.000 0.000 0.288 334 L C 0.050 176.755 176.870 -0.274 0.000 1.046 334 L CA -0.280 54.520 54.840 -0.066 0.000 0.805 334 L CB 0.823 42.847 42.059 -0.058 0.000 1.193 334 L HN 0.330 nan 8.230 nan 0.000 0.426 335 K N -0.053 120.124 120.400 -0.373 0.000 2.548 335 K HA 0.362 4.682 4.320 0.000 0.000 0.282 335 K C 0.413 176.875 176.600 -0.231 0.000 1.006 335 K CA -0.461 55.400 56.287 -0.711 0.000 0.892 335 K CB 1.348 33.307 32.500 -0.901 0.000 1.499 335 K HN 0.316 nan 8.250 nan 0.000 0.433 336 S N 0.345 116.013 115.700 -0.054 0.000 2.399 336 S HA -0.152 4.318 4.470 0.000 0.000 0.231 336 S C 1.368 176.061 174.600 0.155 0.000 1.022 336 S CA 1.010 59.317 58.200 0.178 0.000 0.983 336 S CB -0.411 63.056 63.200 0.446 0.000 0.803 336 S HN 0.634 nan 8.310 nan 0.000 0.480 337 K N 1.259 121.698 120.400 0.064 0.000 2.155 337 K HA 0.112 4.432 4.320 0.000 0.000 0.203 337 K C 1.506 178.131 176.600 0.042 0.000 1.052 337 K CA 1.081 57.387 56.287 0.031 0.000 0.948 337 K CB -0.201 32.230 32.500 -0.115 0.000 0.728 337 K HN 0.294 nan 8.250 nan 0.000 0.448 338 N N 0.520 119.231 118.700 0.018 0.000 2.446 338 N HA 0.045 4.785 4.740 0.000 0.000 0.179 338 N C 0.090 175.634 175.510 0.055 0.000 1.054 338 N CA 0.607 53.694 53.050 0.061 0.000 0.905 338 N CB 0.300 38.837 38.487 0.083 0.000 0.973 338 N HN 0.114 nan 8.380 nan 0.000 0.448 339 I N 1.516 122.102 120.570 0.028 0.000 2.321 339 I HA 0.219 4.389 4.170 0.000 0.000 0.291 339 I C -0.243 175.881 176.117 0.011 0.000 0.998 339 I CA -0.463 60.845 61.300 0.012 0.000 1.227 339 I CB 1.250 39.248 38.000 -0.003 0.000 1.368 339 I HN -0.262 nan 8.210 nan 0.000 0.466 340 L N 6.678 127.893 121.223 -0.014 0.000 2.343 340 L HA 0.568 4.908 4.340 0.000 0.000 0.275 340 L C -0.257 176.492 176.870 -0.202 0.000 1.056 340 L CA -0.850 53.953 54.840 -0.061 0.000 0.804 340 L CB 1.934 43.992 42.059 -0.002 0.000 1.203 340 L HN 0.328 nan 8.230 nan 0.000 0.440 341 V N 3.171 122.927 119.914 -0.264 0.000 2.417 341 V HA 0.349 4.469 4.120 0.000 0.000 0.291 341 V C 0.044 175.876 176.094 -0.437 0.000 1.024 341 V CA -0.621 61.431 62.300 -0.412 0.000 0.861 341 V CB 1.555 33.012 31.823 -0.610 0.000 0.985 341 V HN 0.696 nan 8.190 nan 0.000 0.436 342 K N 3.962 124.078 120.400 -0.473 0.000 2.136 342 K HA 0.245 4.565 4.320 0.000 0.000 0.237 342 K C 1.077 177.592 176.600 -0.141 0.000 1.048 342 K CA -0.151 55.938 56.287 -0.329 0.000 0.880 342 K CB 0.460 32.799 32.500 -0.268 0.000 1.105 342 K HN 0.639 nan 8.250 nan 0.000 0.507 343 K N 1.087 121.512 120.400 0.042 0.000 2.148 343 K HA -0.122 4.198 4.320 0.000 0.000 0.204 343 K C 1.076 177.663 176.600 -0.022 0.000 1.050 343 K CA 1.463 57.821 56.287 0.119 0.000 0.942 343 K CB 0.029 32.596 32.500 0.112 0.000 0.724 343 K HN 0.554 nan 8.250 nan 0.000 0.446 344 N N -0.430 118.217 118.700 -0.089 0.000 2.314 344 N HA 0.001 4.741 4.740 0.000 0.000 0.200 344 N C 0.337 175.734 175.510 -0.188 0.000 1.135 344 N CA 0.865 53.849 53.050 -0.111 0.000 0.835 344 N CB 0.652 39.094 38.487 -0.076 0.000 0.989 344 N HN 0.205 nan 8.380 nan 0.000 0.478 345 G N 0.095 108.710 108.800 -0.309 0.000 2.256 345 G HA2 -0.223 3.737 3.960 0.000 0.000 0.272 345 G HA3 -0.223 3.737 3.960 0.000 0.000 0.272 345 G C -0.493 174.222 174.900 -0.307 0.000 1.076 345 G CA 0.445 45.313 45.100 -0.388 0.000 0.882 345 G HN 0.463 nan 8.290 nan 0.000 0.497 346 T N -0.472 113.910 114.554 -0.287 0.000 2.841 346 T HA 0.549 4.899 4.350 0.000 0.000 0.283 346 T C 0.324 174.874 174.700 -0.251 0.000 1.000 346 T CA -0.451 61.515 62.100 -0.223 0.000 0.977 346 T CB 2.085 70.853 68.868 -0.167 0.000 0.979 346 T HN 0.397 nan 8.240 nan 0.000 0.446 347 C N 2.823 122.007 119.300 -0.192 0.000 2.466 347 C HA 0.721 5.181 4.460 0.000 0.000 0.379 347 C C 0.852 175.769 174.990 -0.123 0.000 1.251 347 C CA -0.859 58.057 59.018 -0.169 0.000 2.263 347 C CB -0.855 26.817 27.740 -0.113 0.000 2.511 347 C HN 1.106 nan 8.230 nan 0.000 0.573 348 C N 3.943 123.172 119.300 -0.118 0.000 2.481 348 C HA 0.619 5.080 4.460 0.000 0.000 0.324 348 C C -0.538 174.462 174.990 0.016 0.000 1.170 348 C CA -0.922 58.071 59.018 -0.043 0.000 1.361 348 C CB -0.513 27.191 27.740 -0.060 0.000 1.977 348 C HN 0.698 nan 8.230 nan 0.000 0.459 349 I N 3.171 123.777 120.570 0.060 0.000 2.533 349 I HA 0.502 4.672 4.170 0.000 0.000 0.284 349 I C 0.782 177.010 176.117 0.186 0.000 1.109 349 I CA 0.565 61.910 61.300 0.074 0.000 1.412 349 I CB 0.039 38.062 38.000 0.040 0.000 1.396 349 I HN 1.051 nan 8.210 nan 0.000 0.543 350 A N 4.463 127.414 122.820 0.218 0.000 2.435 350 A HA 0.624 4.944 4.320 0.000 0.000 0.296 350 A C -0.291 177.520 177.584 0.379 0.000 1.147 350 A CA -0.577 51.650 52.037 0.317 0.000 0.775 350 A CB 0.854 20.001 19.000 0.246 0.000 1.340 350 A HN 0.796 nan 8.150 nan 0.000 0.427 351 D N -1.301 119.325 120.400 0.377 0.000 3.908 351 D HA -0.114 4.526 4.640 0.000 0.000 0.237 351 D C -0.579 175.812 176.300 0.152 0.000 1.091 351 D CA 0.626 54.814 54.000 0.314 0.000 1.147 351 D CB -1.111 39.857 40.800 0.280 0.000 0.857 351 D HN 0.442 nan 8.370 nan 0.000 0.410 352 L N 2.664 123.918 121.223 0.052 0.000 2.928 352 L HA 0.409 4.749 4.340 0.000 0.000 0.246 352 L C 2.250 179.032 176.870 -0.147 0.000 1.239 352 L CA 0.175 54.890 54.840 -0.208 0.000 1.035 352 L CB 0.405 42.233 42.059 -0.385 0.000 1.360 352 L HN 0.557 nan 8.230 nan 0.000 0.529 353 G N 0.016 108.812 108.800 -0.007 0.000 2.422 353 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 353 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 353 G C 1.263 176.152 174.900 -0.018 0.000 1.140 353 G CA 0.450 45.554 45.100 0.008 0.000 0.775 353 G HN 0.345 nan 8.290 nan 0.000 0.545 354 L N 0.635 121.860 121.223 0.003 0.000 2.640 354 L HA 0.429 4.769 4.340 0.000 0.000 0.230 354 L C 1.598 178.430 176.870 -0.063 0.000 1.123 354 L CA -0.442 54.410 54.840 0.020 0.000 0.900 354 L CB 0.256 42.382 42.059 0.111 0.000 1.146 354 L HN 0.178 nan 8.230 nan 0.000 0.484 355 A N 0.303 123.035 122.820 -0.146 0.000 2.406 355 A HA 0.401 4.721 4.320 0.000 0.000 0.243 355 A C -0.349 177.170 177.584 -0.108 0.000 1.082 355 A CA 0.018 51.966 52.037 -0.149 0.000 0.786 355 A CB 0.802 19.678 19.000 -0.208 0.000 1.029 355 A HN -0.031 nan 8.150 nan 0.000 0.495 356 V N 2.747 122.622 119.914 -0.065 0.000 2.531 356 V HA 0.543 4.663 4.120 0.000 0.000 0.301 356 V C -0.113 175.992 176.094 0.017 0.000 1.034 356 V CA -0.777 61.490 62.300 -0.056 0.000 0.865 356 V CB 1.373 33.104 31.823 -0.154 0.000 0.995 356 V HN 0.998 nan 8.190 nan 0.000 0.424 357 R N 3.961 124.408 120.500 -0.089 0.000 2.500 357 R HA 0.583 4.923 4.340 0.000 0.000 0.275 357 R C -1.100 175.031 176.300 -0.282 0.000 1.051 357 R CA -0.575 55.434 56.100 -0.150 0.000 1.088 357 R CB 1.190 31.396 30.300 -0.156 0.000 1.063 357 R HN 0.896 nan 8.270 nan 0.000 0.511 358 H N 0.152 118.887 119.070 -0.557 0.000 3.026 358 H HA 0.202 4.758 4.556 0.000 0.000 0.352 358 H C -1.915 173.145 175.328 -0.447 0.000 1.090 358 H CA -0.753 54.861 56.048 -0.724 0.000 1.268 358 H CB 1.593 30.339 29.762 -1.693 0.000 1.816 358 H HN 0.561 nan 8.280 nan 0.000 0.518 359 D N 2.257 122.119 120.400 -0.897 0.000 2.425 359 D HA 0.198 4.838 4.640 0.000 0.000 0.240 359 D C 0.686 176.541 176.300 -0.742 0.000 1.080 359 D CA -0.045 53.584 54.000 -0.617 0.000 0.836 359 D CB 1.475 42.061 40.800 -0.356 0.000 1.125 359 D HN 0.503 nan 8.370 nan 0.000 0.525 360 S N 2.646 118.068 115.700 -0.463 0.000 2.428 360 S HA -0.108 4.362 4.470 0.000 0.000 0.230 360 S C 2.011 176.515 174.600 -0.160 0.000 1.014 360 S CA 0.588 58.645 58.200 -0.238 0.000 0.957 360 S CB -0.149 63.006 63.200 -0.075 0.000 0.784 360 S HN 0.472 nan 8.310 nan 0.000 0.499 361 A N 1.862 124.585 122.820 -0.161 0.000 2.015 361 A HA 0.019 4.339 4.320 0.000 0.000 0.219 361 A C 2.312 179.833 177.584 -0.105 0.000 1.163 361 A CA 1.799 53.769 52.037 -0.111 0.000 0.646 361 A CB -0.897 18.042 19.000 -0.101 0.000 0.806 361 A HN 0.753 nan 8.150 nan 0.000 0.448 362 T N -4.656 109.814 114.554 -0.140 0.000 2.975 362 T HA 0.288 4.638 4.350 0.000 0.000 0.261 362 T C 0.160 174.795 174.700 -0.109 0.000 0.984 362 T CA 0.571 62.604 62.100 -0.112 0.000 0.911 362 T CB -0.003 68.802 68.868 -0.105 0.000 1.127 362 T HN 0.377 nan 8.240 nan 0.000 0.514 363 D N 1.546 121.850 120.400 -0.159 0.000 2.956 363 D HA -0.127 4.513 4.640 0.000 0.000 0.240 363 D C -0.911 175.362 176.300 -0.045 0.000 1.141 363 D CA 0.930 54.883 54.000 -0.079 0.000 0.820 363 D CB -1.247 39.555 40.800 0.004 0.000 0.988 363 D HN 0.542 nan 8.370 nan 0.000 0.417 364 T N 1.653 116.133 114.554 -0.124 0.000 2.909 364 T HA 0.654 5.004 4.350 0.000 0.000 0.299 364 T C 0.143 174.812 174.700 -0.051 0.000 1.073 364 T CA -0.834 61.227 62.100 -0.065 0.000 0.999 364 T CB 1.437 70.251 68.868 -0.091 0.000 1.098 364 T HN 0.412 nan 8.240 nan 0.000 0.477 365 I N -0.194 120.366 120.570 -0.016 0.000 2.447 365 I HA 0.488 4.658 4.170 0.000 0.000 0.287 365 I C 0.712 176.794 176.117 -0.059 0.000 1.023 365 I CA -1.080 60.193 61.300 -0.045 0.000 1.083 365 I CB 1.815 39.802 38.000 -0.022 0.000 1.245 365 I HN 0.533 nan 8.210 nan 0.000 0.434 366 D N 5.589 125.940 120.400 -0.081 0.000 2.149 366 D HA -0.187 4.453 4.640 0.000 0.000 0.198 366 D C 0.914 177.189 176.300 -0.042 0.000 0.990 366 D CA 1.247 55.211 54.000 -0.061 0.000 0.839 366 D CB -0.352 40.405 40.800 -0.072 0.000 0.948 366 D HN 0.693 nan 8.370 nan 0.000 0.460 367 I N -1.773 118.761 120.570 -0.061 0.000 3.211 367 I HA 0.458 4.628 4.170 0.000 0.000 0.297 367 I C 0.133 176.237 176.117 -0.022 0.000 1.095 367 I CA -1.221 60.051 61.300 -0.046 0.000 1.239 367 I CB 0.570 38.520 38.000 -0.083 0.000 1.455 367 I HN -0.019 nan 8.210 nan 0.000 0.630 368 A N 2.979 125.802 122.820 0.005 0.000 2.341 368 A HA 0.663 4.983 4.320 0.000 0.000 0.326 368 A C -2.427 175.164 177.584 0.011 0.000 1.402 368 A CA -1.372 50.686 52.037 0.034 0.000 0.957 368 A CB -0.739 18.310 19.000 0.081 0.000 1.151 368 A HN 0.638 nan 8.150 nan 0.000 0.533 369 P HA 0.297 nan 4.420 nan 0.000 0.291 369 P C -0.376 176.959 177.300 0.059 0.000 1.340 369 P CA -0.267 62.858 63.100 0.043 0.000 0.799 369 P CB 0.816 32.604 31.700 0.147 0.000 0.917 370 N N 0.653 119.366 118.700 0.022 0.000 2.003 370 N HA -0.029 4.711 4.740 0.000 0.000 0.271 370 N C 0.108 175.683 175.510 0.108 0.000 1.166 370 N CA -0.313 52.788 53.050 0.085 0.000 0.760 370 N CB -0.080 38.491 38.487 0.139 0.000 1.607 370 N HN 0.391 nan 8.380 nan 0.000 0.588 371 H N 0.233 119.351 119.070 0.080 0.000 2.670 371 H HA 0.523 5.079 4.556 0.000 0.000 0.361 371 H C -0.522 174.860 175.328 0.090 0.000 1.169 371 H CA -0.966 55.126 56.048 0.072 0.000 1.198 371 H CB 1.361 31.163 29.762 0.066 0.000 1.700 371 H HN 0.243 nan 8.280 nan 0.000 0.542 372 R N 0.948 121.551 120.500 0.171 0.000 2.438 372 R HA 0.462 4.802 4.340 0.000 0.000 0.287 372 R C -0.407 176.003 176.300 0.184 0.000 1.077 372 R CA -0.628 55.546 56.100 0.123 0.000 1.034 372 R CB 0.741 31.098 30.300 0.096 0.000 0.993 372 R HN 0.445 nan 8.270 nan 0.000 0.459 373 V N -0.972 119.031 119.914 0.147 0.000 2.876 373 V HA 0.911 5.031 4.120 0.000 0.000 0.312 373 V C 0.356 176.545 176.094 0.158 0.000 1.085 373 V CA 0.028 62.432 62.300 0.175 0.000 0.945 373 V CB 1.150 33.071 31.823 0.164 0.000 1.017 373 V HN 1.261 nan 8.190 nan 0.000 0.428 374 G N 2.216 111.112 108.800 0.160 0.000 2.610 374 G HA2 0.022 3.982 3.960 0.000 0.000 0.304 374 G HA3 0.022 3.982 3.960 0.000 0.000 0.304 374 G C -0.297 174.681 174.900 0.130 0.000 1.309 374 G CA -0.364 44.824 45.100 0.148 0.000 0.906 374 G HN 1.464 nan 8.290 nan 0.000 0.521 375 T N 0.977 115.618 114.554 0.145 0.000 2.870 375 T HA 0.373 4.723 4.350 0.000 0.000 0.300 375 T C 1.626 176.431 174.700 0.175 0.000 0.989 375 T CA 0.522 62.717 62.100 0.159 0.000 1.139 375 T CB 1.384 70.377 68.868 0.209 0.000 0.920 375 T HN 0.661 nan 8.240 nan 0.000 0.537 376 K N 1.938 122.407 120.400 0.116 0.000 2.147 376 K HA -0.054 4.266 4.320 0.000 0.000 0.205 376 K C 2.368 179.003 176.600 0.059 0.000 1.049 376 K CA 0.964 57.295 56.287 0.073 0.000 0.936 376 K CB 0.006 32.525 32.500 0.032 0.000 0.722 376 K HN 0.369 nan 8.250 nan 0.000 0.446 377 R N -0.650 119.901 120.500 0.084 0.000 2.092 377 R HA -0.097 4.243 4.340 0.000 0.000 0.231 377 R C 0.985 177.251 176.300 -0.058 0.000 1.119 377 R CA 1.403 57.503 56.100 0.000 0.000 0.970 377 R CB 0.034 30.339 30.300 0.008 0.000 0.864 377 R HN 0.268 nan 8.270 nan 0.000 0.440 378 Y N -0.789 119.590 120.300 0.132 0.000 2.485 378 Y HA 0.230 4.780 4.550 0.000 0.000 0.260 378 Y C 0.400 176.435 175.900 0.225 0.000 1.173 378 Y CA -0.293 57.909 58.100 0.169 0.000 1.252 378 Y CB 0.325 38.873 38.460 0.147 0.000 1.123 378 Y HN -0.067 nan 8.280 nan 0.000 0.524 379 M N 0.845 120.607 119.600 0.270 0.000 2.228 379 M HA 0.264 4.745 4.480 0.000 0.000 0.351 379 M C 0.566 176.970 176.300 0.173 0.000 1.233 379 M CA -0.252 55.164 55.300 0.194 0.000 1.129 379 M CB 0.600 33.255 32.600 0.091 0.000 1.604 379 M HN 0.224 nan 8.290 nan 0.000 0.457 380 A N 5.854 128.711 122.820 0.062 0.000 2.407 380 A HA 0.320 4.640 4.320 0.000 0.000 0.248 380 A C -1.555 175.842 177.584 -0.312 0.000 1.082 380 A CA -1.294 50.581 52.037 -0.269 0.000 0.785 380 A CB -0.337 18.560 19.000 -0.171 0.000 1.020 380 A HN 0.663 nan 8.150 nan 0.000 0.489 381 P HA -0.177 nan 4.420 nan 0.000 0.216 381 P C 0.646 177.830 177.300 -0.193 0.000 1.150 381 P CA 1.536 64.468 63.100 -0.280 0.000 0.837 381 P CB 0.140 31.672 31.700 -0.280 0.000 0.786 382 E N -0.103 119.980 120.200 -0.196 0.000 2.110 382 E HA -0.106 4.244 4.350 0.000 0.000 0.193 382 E C 2.114 178.630 176.600 -0.139 0.000 0.988 382 E CA 1.031 57.336 56.400 -0.158 0.000 0.804 382 E CB -1.007 28.591 29.700 -0.170 0.000 0.745 382 E HN 0.097 nan 8.360 nan 0.000 0.458 383 V N 0.742 120.576 119.914 -0.134 0.000 2.379 383 V HA -0.198 3.922 4.120 0.000 0.000 0.245 383 V C 2.193 178.246 176.094 -0.067 0.000 1.044 383 V CA 1.320 63.564 62.300 -0.093 0.000 1.036 383 V CB -0.469 31.319 31.823 -0.059 0.000 0.664 383 V HN 0.202 nan 8.190 nan 0.000 0.453 384 L N 1.171 122.345 121.223 -0.080 0.000 2.046 384 L HA -0.180 4.161 4.340 0.000 0.000 0.208 384 L C 1.977 178.806 176.870 -0.067 0.000 1.077 384 L CA 2.145 56.942 54.840 -0.072 0.000 0.747 384 L CB -0.592 41.409 42.059 -0.098 0.000 0.896 384 L HN 0.620 nan 8.230 nan 0.000 0.432 385 D N -2.962 117.391 120.400 -0.079 0.000 2.358 385 D HA -0.059 4.582 4.640 0.000 0.000 0.224 385 D C 0.367 176.631 176.300 -0.059 0.000 1.123 385 D CA -0.172 53.788 54.000 -0.067 0.000 0.833 385 D CB -0.025 40.730 40.800 -0.073 0.000 0.946 385 D HN 0.102 nan 8.370 nan 0.000 0.505 386 D N -0.381 119.985 120.400 -0.057 0.000 3.039 386 D HA -0.225 4.415 4.640 0.000 0.000 0.222 386 D C 0.898 177.162 176.300 -0.061 0.000 1.179 386 D CA 1.210 55.180 54.000 -0.050 0.000 0.880 386 D CB -1.120 39.662 40.800 -0.029 0.000 1.115 386 D HN 0.526 nan 8.370 nan 0.000 0.416 387 S N -0.449 115.205 115.700 -0.078 0.000 2.527 387 S HA 0.017 4.487 4.470 0.000 0.000 0.222 387 S C 0.973 175.508 174.600 -0.107 0.000 0.985 387 S CA -0.283 57.867 58.200 -0.084 0.000 0.921 387 S CB 0.434 63.583 63.200 -0.085 0.000 0.772 387 S HN 0.420 nan 8.310 nan 0.000 0.529 388 I N 3.386 123.878 120.570 -0.131 0.000 2.668 388 I HA 0.032 4.202 4.170 0.000 0.000 0.285 388 I C 0.312 176.329 176.117 -0.168 0.000 1.168 388 I CA 0.050 61.239 61.300 -0.185 0.000 1.424 388 I CB 0.372 38.224 38.000 -0.246 0.000 1.377 388 I HN 0.219 nan 8.210 nan 0.000 0.560 389 N N 7.793 126.387 118.700 -0.175 0.000 2.439 389 N HA 0.105 4.845 4.740 0.000 0.000 0.243 389 N C 0.611 176.065 175.510 -0.092 0.000 1.088 389 N CA -0.268 52.723 53.050 -0.098 0.000 0.940 389 N CB 0.798 39.236 38.487 -0.082 0.000 1.180 389 N HN 0.755 nan 8.380 nan 0.000 0.505 390 M N 2.143 121.722 119.600 -0.036 0.000 2.557 390 M HA -0.103 4.377 4.480 0.000 0.000 0.259 390 M C 2.055 178.527 176.300 0.287 0.000 1.086 390 M CA 0.905 56.270 55.300 0.109 0.000 1.096 390 M CB 0.091 32.793 32.600 0.170 0.000 1.424 390 M HN 0.467 nan 8.290 nan 0.000 0.488 391 K N -0.170 120.340 120.400 0.183 0.000 2.103 391 K HA -0.077 4.243 4.320 0.000 0.000 0.204 391 K C 0.526 177.241 176.600 0.191 0.000 1.052 391 K CA 0.732 57.121 56.287 0.170 0.000 0.945 391 K CB 0.112 32.686 32.500 0.124 0.000 0.722 391 K HN 0.280 nan 8.250 nan 0.000 0.443 392 H N -0.184 118.943 119.070 0.095 0.000 2.722 392 H HA -0.056 4.500 4.556 0.000 0.000 0.328 392 H C 0.416 175.847 175.328 0.172 0.000 1.067 392 H CA 0.244 56.337 56.048 0.075 0.000 1.447 392 H CB 0.829 30.583 29.762 -0.012 0.000 1.469 392 H HN 0.143 nan 8.280 nan 0.000 0.544 393 F N 3.247 123.186 119.950 -0.017 0.000 2.416 393 F HA -0.048 4.479 4.527 0.000 0.000 0.296 393 F C 1.975 177.803 175.800 0.047 0.000 1.099 393 F CA 0.484 58.474 58.000 -0.017 0.000 1.427 393 F CB 0.331 38.958 39.000 -0.621 0.000 1.079 393 F HN 0.524 nan 8.300 nan 0.000 0.536 394 E N 0.265 120.462 120.200 -0.005 0.000 2.153 394 E HA -0.185 4.165 4.350 0.000 0.000 0.194 394 E C 2.431 178.951 176.600 -0.133 0.000 0.988 394 E CA 1.346 57.706 56.400 -0.067 0.000 0.811 394 E CB -0.573 29.181 29.700 0.089 0.000 0.746 394 E HN 0.533 nan 8.360 nan 0.000 0.466 395 S N 0.061 115.685 115.700 -0.128 0.000 2.382 395 S HA -0.118 4.352 4.470 0.000 0.000 0.228 395 S C 1.991 176.381 174.600 -0.351 0.000 1.027 395 S CA 0.763 58.807 58.200 -0.260 0.000 0.991 395 S CB -0.660 62.332 63.200 -0.347 0.000 0.823 395 S HN 0.155 nan 8.310 nan 0.000 0.469 396 F N 1.891 121.665 119.950 -0.292 0.000 2.206 396 F HA 0.221 4.748 4.527 0.000 0.000 0.298 396 F C 2.642 178.232 175.800 -0.349 0.000 1.090 396 F CA 0.813 58.619 58.000 -0.322 0.000 1.323 396 F CB -0.215 38.520 39.000 -0.443 0.000 1.028 396 F HN 0.104 nan 8.300 nan 0.000 0.492 397 K N 0.250 120.432 120.400 -0.363 0.000 2.025 397 K HA -0.129 4.191 4.320 0.000 0.000 0.207 397 K C 2.127 178.679 176.600 -0.080 0.000 1.049 397 K CA 1.311 57.342 56.287 -0.427 0.000 0.933 397 K CB -0.162 31.960 32.500 -0.630 0.000 0.714 397 K HN 0.144 nan 8.250 nan 0.000 0.438 398 R N 0.129 120.587 120.500 -0.070 0.000 2.148 398 R HA -0.041 4.299 4.340 0.000 0.000 0.227 398 R C 2.191 178.527 176.300 0.060 0.000 1.103 398 R CA 1.041 57.150 56.100 0.014 0.000 0.983 398 R CB -0.167 30.122 30.300 -0.019 0.000 0.874 398 R HN 0.174 nan 8.270 nan 0.000 0.451 399 A N 1.063 123.899 122.820 0.027 0.000 1.969 399 A HA -0.149 4.171 4.320 0.000 0.000 0.218 399 A C 1.442 179.138 177.584 0.187 0.000 1.169 399 A CA 1.427 53.512 52.037 0.081 0.000 0.635 399 A CB -0.163 18.847 19.000 0.017 0.000 0.810 399 A HN 0.148 nan 8.150 nan 0.000 0.445 400 D N 0.057 120.561 120.400 0.173 0.000 2.183 400 D HA -0.086 4.554 4.640 0.000 0.000 0.203 400 D C 1.855 178.246 176.300 0.152 0.000 0.969 400 D CA 0.782 54.898 54.000 0.194 0.000 0.842 400 D CB -0.124 40.826 40.800 0.249 0.000 0.957 400 D HN 0.327 nan 8.370 nan 0.000 0.484 401 I N 0.512 121.171 120.570 0.149 0.000 2.226 401 I HA -0.259 3.911 4.170 0.000 0.000 0.245 401 I C 2.383 178.560 176.117 0.099 0.000 1.100 401 I CA 0.956 62.301 61.300 0.075 0.000 1.374 401 I CB -1.275 36.776 38.000 0.084 0.000 1.057 401 I HN 0.068 nan 8.210 nan 0.000 0.413 402 Y N 2.089 122.447 120.300 0.097 0.000 2.181 402 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 402 Y C 2.595 178.656 175.900 0.268 0.000 1.146 402 Y CA 1.940 60.161 58.100 0.201 0.000 1.164 402 Y CB -0.107 38.467 38.460 0.191 0.000 0.982 402 Y HN 0.093 nan 8.280 nan 0.000 0.515 403 A N 0.362 123.328 122.820 0.243 0.000 1.969 403 A HA -0.167 4.153 4.320 0.000 0.000 0.218 403 A C 2.376 180.073 177.584 0.187 0.000 1.169 403 A CA 1.580 53.764 52.037 0.246 0.000 0.635 403 A CB -0.742 18.427 19.000 0.282 0.000 0.810 403 A HN 0.621 nan 8.150 nan 0.000 0.445 404 M N -0.422 119.215 119.600 0.062 0.000 2.254 404 M HA -0.078 4.402 4.480 0.000 0.000 0.265 404 M C 2.045 178.277 176.300 -0.112 0.000 1.066 404 M CA 1.439 56.707 55.300 -0.053 0.000 1.123 404 M CB -0.445 32.028 32.600 -0.211 0.000 1.388 404 M HN 0.476 nan 8.290 nan 0.000 0.425 405 G N 0.334 109.069 108.800 -0.109 0.000 2.422 405 G HA2 -0.159 3.802 3.960 0.000 0.000 0.218 405 G HA3 -0.159 3.802 3.960 0.000 0.000 0.218 405 G C 1.390 176.469 174.900 0.298 0.000 1.140 405 G CA 0.372 45.392 45.100 -0.133 0.000 0.775 405 G HN 0.432 nan 8.290 nan 0.000 0.545 406 L N 0.227 121.707 121.223 0.428 0.000 2.156 406 L HA -0.012 4.328 4.340 0.000 0.000 0.208 406 L C 2.877 180.099 176.870 0.586 0.000 1.095 406 L CA 0.221 55.333 54.840 0.452 0.000 0.770 406 L CB -0.308 41.829 42.059 0.130 0.000 0.914 406 L HN 0.062 nan 8.230 nan 0.000 0.439 407 V N -0.879 119.357 119.914 0.537 0.000 2.379 407 V HA -0.245 3.875 4.120 0.000 0.000 0.245 407 V C 2.189 178.608 176.094 0.542 0.000 1.044 407 V CA 1.710 64.321 62.300 0.518 0.000 1.036 407 V CB -0.514 31.530 31.823 0.368 0.000 0.664 407 V HN 0.293 nan 8.190 nan 0.000 0.453 408 F N -1.264 118.835 119.950 0.248 0.000 2.269 408 F HA -0.217 4.310 4.527 0.000 0.000 0.301 408 F C 2.184 178.155 175.800 0.285 0.000 1.082 408 F CA 1.540 59.649 58.000 0.180 0.000 1.360 408 F CB -0.177 38.870 39.000 0.078 0.000 1.041 408 F HN 0.320 nan 8.300 nan 0.000 0.512 409 W N 2.113 123.659 121.300 0.409 0.000 2.381 409 W HA -0.189 4.471 4.660 0.000 0.000 0.301 409 W C 2.425 179.195 176.519 0.417 0.000 1.205 409 W CA 1.956 59.573 57.345 0.453 0.000 1.285 409 W CB -0.322 29.433 29.460 0.492 0.000 1.133 409 W HN 0.139 nan 8.180 nan 0.000 0.521 410 E N -0.212 120.178 120.200 0.317 0.000 2.216 410 E HA -0.163 4.187 4.350 0.000 0.000 0.192 410 E C 2.045 178.698 176.600 0.089 0.000 0.988 410 E CA 1.382 57.823 56.400 0.069 0.000 0.834 410 E CB -0.790 29.121 29.700 0.351 0.000 0.772 410 E HN 0.399 nan 8.360 nan 0.000 0.479 411 I N 2.083 122.709 120.570 0.093 0.000 2.163 411 I HA -0.202 3.968 4.170 0.000 0.000 0.240 411 I C 2.691 178.721 176.117 -0.146 0.000 1.081 411 I CA 1.342 62.626 61.300 -0.025 0.000 1.353 411 I CB -0.281 37.667 38.000 -0.087 0.000 1.054 411 I HN 0.160 nan 8.210 nan 0.000 0.407 412 A N 0.222 122.911 122.820 -0.219 0.000 2.066 412 A HA -0.161 4.159 4.320 0.000 0.000 0.218 412 A C 2.363 179.592 177.584 -0.592 0.000 1.157 412 A CA 1.127 52.871 52.037 -0.488 0.000 0.670 412 A CB -0.569 18.024 19.000 -0.678 0.000 0.804 412 A HN 0.306 nan 8.150 nan 0.000 0.453 413 R N -0.745 119.599 120.500 -0.260 0.000 2.148 413 R HA 0.024 4.364 4.340 0.000 0.000 0.223 413 R C 1.762 178.013 176.300 -0.083 0.000 1.088 413 R CA 0.756 56.810 56.100 -0.076 0.000 0.985 413 R CB -0.041 30.130 30.300 -0.216 0.000 0.880 413 R HN 0.279 nan 8.270 nan 0.000 0.451 414 R N -0.687 119.755 120.500 -0.097 0.000 2.317 414 R HA 0.055 4.396 4.340 0.000 0.000 0.208 414 R C 0.112 176.337 176.300 -0.125 0.000 0.914 414 R CA 0.012 56.070 56.100 -0.070 0.000 1.060 414 R CB -0.180 30.080 30.300 -0.066 0.000 1.015 414 R HN 0.144 nan 8.270 nan 0.000 0.498 415 C N 2.155 121.347 119.300 -0.181 0.000 2.624 415 C HA 0.220 4.680 4.460 0.000 0.000 0.397 415 C C 0.836 175.741 174.990 -0.142 0.000 1.331 415 C CA -0.079 58.820 59.018 -0.197 0.000 1.716 415 C CB -0.472 27.100 27.740 -0.279 0.000 2.452 415 C HN 0.241 nan 8.230 nan 0.000 0.586 416 S N 4.959 120.592 115.700 -0.113 0.000 2.429 416 S HA 0.689 5.159 4.470 0.000 0.000 0.302 416 S C -0.484 174.088 174.600 -0.048 0.000 1.115 416 S CA -0.600 57.578 58.200 -0.036 0.000 1.095 416 S CB 0.191 63.359 63.200 -0.052 0.000 0.987 416 S HN 0.637 nan 8.310 nan 0.000 0.474 417 I N 4.471 125.023 120.570 -0.030 0.000 2.620 417 I HA 0.443 4.613 4.170 0.000 0.000 0.280 417 I C 0.868 176.978 176.117 -0.011 0.000 1.143 417 I CA -0.242 61.037 61.300 -0.036 0.000 1.163 417 I CB 0.919 38.887 38.000 -0.054 0.000 1.461 417 I HN 0.870 nan 8.210 nan 0.000 0.530 418 G N 2.644 111.442 108.800 -0.003 0.000 2.303 418 G HA2 0.103 4.063 3.960 0.000 0.000 0.260 418 G HA3 0.103 4.063 3.960 0.000 0.000 0.260 418 G C 0.876 175.790 174.900 0.023 0.000 1.106 418 G CA 0.040 45.143 45.100 0.005 0.000 0.900 418 G HN 1.327 nan 8.290 nan 0.000 0.495 419 G N -1.038 107.797 108.800 0.059 0.000 2.336 419 G HA2 -0.122 3.838 3.960 0.000 0.000 0.233 419 G HA3 -0.122 3.838 3.960 0.000 0.000 0.233 419 G C 0.735 175.703 174.900 0.113 0.000 1.053 419 G CA 0.526 45.686 45.100 0.100 0.000 0.625 419 G HN 2.231 nan 8.290 nan 0.000 0.511 420 I N 1.693 122.294 120.570 0.050 0.000 2.483 420 I HA 0.611 4.781 4.170 0.000 0.000 0.291 420 I C 0.356 176.505 176.117 0.053 0.000 1.112 420 I CA -0.302 60.995 61.300 -0.004 0.000 1.350 420 I CB -0.113 37.886 38.000 -0.003 0.000 1.419 420 I HN 0.496 nan 8.210 nan 0.000 0.523 421 H N 2.685 121.738 119.070 -0.027 0.000 3.046 421 H HA 0.625 5.181 4.556 0.000 0.000 0.361 421 H C -1.441 173.876 175.328 -0.018 0.000 1.235 421 H CA -1.036 54.990 56.048 -0.038 0.000 1.146 421 H CB 0.997 30.722 29.762 -0.062 0.000 1.859 421 H HN 0.534 nan 8.280 nan 0.000 0.548 422 E N 1.141 121.387 120.200 0.077 0.000 2.248 422 E HA 0.222 4.572 4.350 0.000 0.000 0.272 422 E C -0.950 175.677 176.600 0.045 0.000 1.008 422 E CA -0.662 55.752 56.400 0.023 0.000 0.856 422 E CB 1.024 30.743 29.700 0.032 0.000 1.120 422 E HN 0.484 nan 8.360 nan 0.000 0.397 423 D N 0.914 121.310 120.400 -0.006 0.000 2.424 423 D HA -0.030 4.610 4.640 0.000 0.000 0.244 423 D C -0.858 175.417 176.300 -0.043 0.000 1.134 423 D CA 0.027 54.024 54.000 -0.006 0.000 0.881 423 D CB 0.220 40.996 40.800 -0.040 0.000 1.191 423 D HN 0.309 nan 8.370 nan 0.000 0.445 424 Y N 2.891 123.116 120.300 -0.125 0.000 2.569 424 Y HA 0.107 4.657 4.550 0.000 0.000 0.332 424 Y C -0.428 175.374 175.900 -0.163 0.000 1.120 424 Y CA 0.478 58.488 58.100 -0.150 0.000 1.416 424 Y CB 0.145 38.514 38.460 -0.151 0.000 1.210 424 Y HN 0.210 nan 8.280 nan 0.000 0.528 425 Q N 5.783 125.123 119.800 -0.766 0.000 2.345 425 Q HA 0.368 4.708 4.340 0.000 0.000 0.275 425 Q C -1.094 174.658 176.000 -0.413 0.000 1.063 425 Q CA -0.986 54.429 55.803 -0.648 0.000 0.819 425 Q CB 2.630 30.796 28.738 -0.953 0.000 1.356 425 Q HN 0.793 nan 8.270 nan 0.000 0.418 426 L N 2.502 123.651 121.223 -0.123 0.000 2.464 426 L HA 0.300 4.640 4.340 0.000 0.000 0.264 426 L C -2.003 175.005 176.870 0.230 0.000 1.199 426 L CA -1.457 53.468 54.840 0.142 0.000 0.818 426 L CB 0.092 42.273 42.059 0.204 0.000 1.102 426 L HN 0.285 nan 8.230 nan 0.000 0.473 427 P HA 0.007 nan 4.420 nan 0.000 0.268 427 P C -1.108 176.015 177.300 -0.296 0.000 1.204 427 P CA 0.153 62.949 63.100 -0.507 0.000 0.768 427 P CB 0.079 31.349 31.700 -0.716 0.000 0.842 428 Y N -0.093 120.006 120.300 -0.334 0.000 3.689 428 Y HA -0.292 4.258 4.550 0.000 0.000 0.221 428 Y C 1.355 177.161 175.900 -0.156 0.000 1.247 428 Y CA 0.450 58.380 58.100 -0.285 0.000 1.671 428 Y CB -3.145 35.145 38.460 -0.283 0.000 1.521 428 Y HN 0.493 nan 8.280 nan 0.000 0.632 429 Y N -0.267 120.020 120.300 -0.021 0.000 2.224 429 Y HA -0.142 4.408 4.550 0.000 0.000 0.289 429 Y C 1.771 177.684 175.900 0.022 0.000 1.146 429 Y CA 1.624 59.736 58.100 0.021 0.000 1.182 429 Y CB -0.479 38.006 38.460 0.042 0.000 0.983 429 Y HN 0.366 nan 8.280 nan 0.000 0.524 430 D N 0.433 120.465 120.400 -0.612 0.000 2.201 430 D HA -0.089 4.551 4.640 0.000 0.000 0.209 430 D C 1.729 177.907 176.300 -0.204 0.000 0.961 430 D CA 0.888 54.653 54.000 -0.393 0.000 0.861 430 D CB -0.727 39.739 40.800 -0.557 0.000 0.997 430 D HN 0.398 nan 8.370 nan 0.000 0.486 431 L N 0.152 121.257 121.223 -0.197 0.000 2.056 431 L HA 0.053 4.393 4.340 0.000 0.000 0.207 431 L C 0.761 177.584 176.870 -0.077 0.000 1.078 431 L CA 0.675 55.449 54.840 -0.110 0.000 0.749 431 L CB 0.025 42.041 42.059 -0.070 0.000 0.901 431 L HN 0.055 nan 8.230 nan 0.000 0.433 432 V N 0.030 119.913 119.914 -0.052 0.000 2.555 432 V HA 0.401 4.521 4.120 0.000 0.000 0.302 432 V C -2.039 174.055 176.094 -0.001 0.000 1.038 432 V CA -1.749 60.528 62.300 -0.038 0.000 0.887 432 V CB 2.203 33.988 31.823 -0.063 0.000 0.991 432 V HN -0.059 nan 8.190 nan 0.000 0.434 433 P HA 0.334 nan 4.420 nan 0.000 0.297 433 P C -0.578 176.746 177.300 0.040 0.000 1.307 433 P CA -0.520 62.596 63.100 0.027 0.000 0.773 433 P CB 0.556 32.266 31.700 0.016 0.000 1.265 434 S N -0.515 115.216 115.700 0.052 0.000 2.537 434 S HA 0.066 4.536 4.470 0.000 0.000 0.286 434 S C 0.033 174.656 174.600 0.039 0.000 1.299 434 S CA 0.566 58.800 58.200 0.057 0.000 1.067 434 S CB -1.246 61.991 63.200 0.063 0.000 0.864 434 S HN 0.727 nan 8.310 nan 0.000 0.494 435 D N 1.600 122.024 120.400 0.039 0.000 3.357 435 D HA -0.105 4.535 4.640 0.000 0.000 0.238 435 D C -2.437 173.874 176.300 0.018 0.000 1.126 435 D CA -0.037 53.980 54.000 0.028 0.000 0.984 435 D CB -0.247 40.567 40.800 0.023 0.000 0.925 435 D HN 0.274 nan 8.370 nan 0.000 0.414 436 P HA 0.317 nan 4.420 nan 0.000 0.282 436 P C -0.372 176.925 177.300 -0.005 0.000 1.259 436 P CA -0.698 62.400 63.100 -0.003 0.000 0.826 436 P CB 1.501 33.189 31.700 -0.020 0.000 1.064 437 S N -0.068 115.624 115.700 -0.014 0.000 2.669 437 S HA 0.208 4.678 4.470 0.000 0.000 0.270 437 S C 1.361 175.947 174.600 -0.023 0.000 1.225 437 S CA -0.654 57.539 58.200 -0.012 0.000 0.991 437 S CB 0.198 63.391 63.200 -0.013 0.000 0.987 437 S HN 0.175 nan 8.310 nan 0.000 0.552 438 V N 0.836 120.740 119.914 -0.016 0.000 2.358 438 V HA -0.132 3.988 4.120 0.000 0.000 0.246 438 V C 2.732 178.802 176.094 -0.040 0.000 1.047 438 V CA 2.198 64.485 62.300 -0.022 0.000 1.035 438 V CB -1.226 30.593 31.823 -0.007 0.000 0.658 438 V HN 1.008 nan 8.190 nan 0.000 0.452 439 E N -0.021 120.158 120.200 -0.036 0.000 2.106 439 E HA -0.227 4.123 4.350 0.000 0.000 0.192 439 E C 2.260 178.826 176.600 -0.057 0.000 0.984 439 E CA 1.270 57.645 56.400 -0.043 0.000 0.806 439 E CB 0.007 29.688 29.700 -0.032 0.000 0.750 439 E HN 0.690 nan 8.360 nan 0.000 0.458 440 E N -0.341 119.824 120.200 -0.058 0.000 2.072 440 E HA -0.154 4.196 4.350 0.000 0.000 0.191 440 E C 2.010 178.545 176.600 -0.109 0.000 0.985 440 E CA 0.813 57.170 56.400 -0.072 0.000 0.801 440 E CB 0.056 29.722 29.700 -0.058 0.000 0.750 440 E HN 0.262 nan 8.360 nan 0.000 0.452 441 M N 0.060 119.587 119.600 -0.122 0.000 2.319 441 M HA -0.069 4.411 4.480 0.000 0.000 0.265 441 M C 2.122 178.305 176.300 -0.195 0.000 1.068 441 M CA 1.087 56.274 55.300 -0.188 0.000 1.118 441 M CB -0.512 31.989 32.600 -0.166 0.000 1.395 441 M HN 0.010 nan 8.290 nan 0.000 0.435 442 R N 0.438 120.856 120.500 -0.135 0.000 2.115 442 R HA -0.113 4.227 4.340 0.000 0.000 0.230 442 R C 1.944 178.172 176.300 -0.121 0.000 1.111 442 R CA 1.185 57.212 56.100 -0.121 0.000 0.976 442 R CB 0.139 30.388 30.300 -0.086 0.000 0.870 442 R HN 0.287 nan 8.270 nan 0.000 0.445 443 K N -0.509 119.823 120.400 -0.113 0.000 2.211 443 K HA -0.059 4.261 4.320 0.000 0.000 0.203 443 K C 1.825 178.354 176.600 -0.118 0.000 1.050 443 K CA 1.087 57.314 56.287 -0.100 0.000 0.945 443 K CB 0.260 32.710 32.500 -0.084 0.000 0.732 443 K HN 0.046 nan 8.250 nan 0.000 0.451 444 V N 0.046 119.860 119.914 -0.167 0.000 2.341 444 V HA -0.132 3.988 4.120 0.000 0.000 0.240 444 V C 2.084 178.052 176.094 -0.209 0.000 1.035 444 V CA 1.034 63.216 62.300 -0.196 0.000 1.033 444 V CB 0.032 31.691 31.823 -0.274 0.000 0.678 444 V HN -0.009 nan 8.190 nan 0.000 0.464 445 V N -0.696 119.053 119.914 -0.274 0.000 2.323 445 V HA -0.193 3.927 4.120 0.000 0.000 0.244 445 V C 2.359 178.362 176.094 -0.152 0.000 1.041 445 V CA 2.097 64.258 62.300 -0.232 0.000 1.025 445 V CB -0.627 31.024 31.823 -0.287 0.000 0.656 445 V HN 0.610 nan 8.190 nan 0.000 0.451 446 C N -0.556 118.660 119.300 -0.141 0.000 2.611 446 C HA 0.057 4.517 4.460 0.000 0.000 0.283 446 C C 2.661 177.601 174.990 -0.083 0.000 1.340 446 C CA 0.106 59.060 59.018 -0.108 0.000 1.716 446 C CB -0.542 27.135 27.740 -0.105 0.000 2.134 446 C HN 0.553 nan 8.230 nan 0.000 0.526 447 E N 0.928 121.079 120.200 -0.082 0.000 2.017 447 E HA -0.242 4.108 4.350 0.000 0.000 0.193 447 E C 1.973 178.538 176.600 -0.058 0.000 0.997 447 E CA 1.371 57.732 56.400 -0.065 0.000 0.804 447 E CB -0.194 29.468 29.700 -0.064 0.000 0.757 447 E HN 0.605 nan 8.360 nan 0.000 0.448 448 Q N 0.042 119.803 119.800 -0.065 0.000 2.392 448 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 448 Q C -0.588 175.384 176.000 -0.048 0.000 0.917 448 Q CA 0.072 55.843 55.803 -0.054 0.000 0.939 448 Q CB 0.403 29.107 28.738 -0.057 0.000 1.063 448 Q HN 0.019 nan 8.270 nan 0.000 0.516 449 K N 0.449 120.816 120.400 -0.055 0.000 3.653 449 K HA -0.186 4.134 4.320 0.000 0.000 0.275 449 K C -1.362 175.220 176.600 -0.030 0.000 0.962 449 K CA 0.446 56.709 56.287 -0.040 0.000 0.773 449 K CB -1.769 30.720 32.500 -0.019 0.000 1.463 449 K HN 0.180 nan 8.250 nan 0.000 0.450 450 L N 0.978 122.173 121.223 -0.046 0.000 2.329 450 L HA 0.598 4.938 4.340 0.000 0.000 0.279 450 L C 0.539 177.410 176.870 0.001 0.000 1.014 450 L CA -1.120 53.701 54.840 -0.032 0.000 0.814 450 L CB 1.481 43.518 42.059 -0.036 0.000 1.257 450 L HN 0.088 nan 8.230 nan 0.000 0.424 451 R N 1.516 121.950 120.500 -0.110 0.000 2.854 451 R HA 0.585 4.925 4.340 0.000 0.000 0.271 451 R C -2.578 173.290 176.300 -0.720 0.000 0.996 451 R CA -2.427 53.420 56.100 -0.422 0.000 0.961 451 R CB 0.873 30.930 30.300 -0.405 0.000 1.182 451 R HN 0.273 nan 8.270 nan 0.000 0.479 452 P HA 0.019 nan 4.420 nan 0.000 0.266 452 P C -0.281 176.688 177.300 -0.551 0.000 1.195 452 P CA -0.078 62.256 63.100 -1.277 0.000 0.768 452 P CB 0.384 30.780 31.700 -2.172 0.000 0.838 453 N N 1.977 120.531 118.700 -0.244 0.000 2.483 453 N HA 0.105 4.846 4.740 0.000 0.000 0.264 453 N C -0.597 174.976 175.510 0.105 0.000 1.197 453 N CA 0.222 53.262 53.050 -0.016 0.000 0.927 453 N CB -0.171 38.324 38.487 0.013 0.000 1.065 453 N HN 0.237 nan 8.380 nan 0.000 0.461 454 I N 4.857 125.386 120.570 -0.069 0.000 2.330 454 I HA 0.298 4.468 4.170 0.000 0.000 0.286 454 I C -1.858 173.990 176.117 -0.448 0.000 1.025 454 I CA -1.852 59.218 61.300 -0.382 0.000 1.197 454 I CB 1.278 39.126 38.000 -0.254 0.000 1.358 454 I HN 0.371 nan 8.210 nan 0.000 0.467 455 P HA 0.158 nan 4.420 nan 0.000 0.270 455 P C 0.155 177.354 177.300 -0.169 0.000 1.223 455 P CA -0.251 62.663 63.100 -0.310 0.000 0.785 455 P CB 0.610 32.211 31.700 -0.164 0.000 0.923 456 N N 0.983 119.675 118.700 -0.014 0.000 2.309 456 N HA -0.138 4.602 4.740 0.000 0.000 0.182 456 N C 1.515 177.100 175.510 0.125 0.000 1.018 456 N CA 0.906 53.984 53.050 0.048 0.000 0.876 456 N CB -0.550 37.959 38.487 0.036 0.000 0.972 456 N HN 0.510 nan 8.380 nan 0.000 0.434 457 R N -0.709 119.906 120.500 0.192 0.000 2.237 457 R HA -0.033 4.307 4.340 0.000 0.000 0.219 457 R C 0.940 177.414 176.300 0.290 0.000 1.080 457 R CA 0.753 56.984 56.100 0.217 0.000 0.995 457 R CB -0.668 29.746 30.300 0.191 0.000 0.875 457 R HN 0.159 nan 8.270 nan 0.000 0.462 458 W N 1.405 122.711 121.300 0.010 0.000 2.595 458 W HA 0.065 4.725 4.660 0.000 0.000 0.257 458 W C 1.568 178.092 176.519 0.008 0.000 1.267 458 W CA 0.254 57.603 57.345 0.007 0.000 1.300 458 W CB -0.158 29.313 29.460 0.018 0.000 1.120 458 W HN 0.157 nan 8.180 nan 0.000 0.618 459 Q N -0.051 119.880 119.800 0.219 0.000 2.444 459 Q HA -0.030 4.310 4.340 0.000 0.000 0.206 459 Q C 2.092 178.141 176.000 0.081 0.000 0.948 459 Q CA 1.186 57.066 55.803 0.128 0.000 0.946 459 Q CB -0.356 28.442 28.738 0.099 0.000 1.027 459 Q HN 0.418 nan 8.270 nan 0.000 0.513 460 S N 0.219 115.963 115.700 0.073 0.000 2.335 460 S HA -0.081 4.389 4.470 0.000 0.000 0.217 460 S C 1.508 176.119 174.600 0.018 0.000 1.032 460 S CA 0.683 58.906 58.200 0.039 0.000 0.985 460 S CB -0.626 62.593 63.200 0.031 0.000 0.896 460 S HN 0.471 nan 8.310 nan 0.000 0.445 461 C N 0.452 119.753 119.300 0.002 0.000 2.401 461 C HA 0.781 5.241 4.460 0.000 0.000 0.356 461 C C 1.560 176.542 174.990 -0.012 0.000 1.192 461 C CA -0.481 58.528 59.018 -0.016 0.000 2.028 461 C CB 1.346 29.061 27.740 -0.042 0.000 2.344 461 C HN 0.520 nan 8.230 nan 0.000 0.525 462 E N 1.230 121.421 120.200 -0.016 0.000 2.051 462 E HA -0.060 4.290 4.350 0.000 0.000 0.192 462 E C 2.159 178.745 176.600 -0.024 0.000 0.991 462 E CA 2.232 58.625 56.400 -0.012 0.000 0.799 462 E CB -0.425 29.267 29.700 -0.013 0.000 0.748 462 E HN 0.857 nan 8.360 nan 0.000 0.449 463 A N 0.572 123.361 122.820 -0.051 0.000 1.908 463 A HA -0.157 4.164 4.320 0.000 0.000 0.218 463 A C 2.151 179.674 177.584 -0.101 0.000 1.181 463 A CA 1.337 53.327 52.037 -0.079 0.000 0.627 463 A CB -0.621 18.316 19.000 -0.106 0.000 0.818 463 A HN 0.350 nan 8.150 nan 0.000 0.445 464 L N -1.070 120.078 121.223 -0.124 0.000 2.156 464 L HA -0.021 4.319 4.340 0.000 0.000 0.208 464 L C 2.544 179.433 176.870 0.031 0.000 1.095 464 L CA 1.713 56.451 54.840 -0.170 0.000 0.770 464 L CB -0.981 40.916 42.059 -0.269 0.000 0.914 464 L HN 0.505 nan 8.230 nan 0.000 0.439 465 R N -0.849 119.683 120.500 0.053 0.000 2.090 465 R HA -0.078 4.262 4.340 0.000 0.000 0.228 465 R C 2.251 178.599 176.300 0.079 0.000 1.110 465 R CA 0.843 57.001 56.100 0.097 0.000 0.973 465 R CB 0.100 30.440 30.300 0.067 0.000 0.869 465 R HN 0.086 nan 8.270 nan 0.000 0.440 466 V N 0.767 120.706 119.914 0.042 0.000 2.358 466 V HA -0.256 3.864 4.120 0.000 0.000 0.246 466 V C 2.391 178.517 176.094 0.054 0.000 1.047 466 V CA 1.476 63.798 62.300 0.037 0.000 1.035 466 V CB -0.309 31.524 31.823 0.017 0.000 0.658 466 V HN 0.367 nan 8.190 nan 0.000 0.452 467 M N -0.217 119.414 119.600 0.052 0.000 2.159 467 M HA -0.153 4.327 4.480 0.000 0.000 0.263 467 M C 2.372 178.763 176.300 0.152 0.000 1.063 467 M CA 2.193 57.546 55.300 0.089 0.000 1.110 467 M CB -1.140 31.460 32.600 0.000 0.000 1.374 467 M HN 0.430 nan 8.290 nan 0.000 0.411 468 A N -0.311 122.633 122.820 0.206 0.000 1.969 468 A HA -0.172 4.148 4.320 0.000 0.000 0.218 468 A C 2.278 179.886 177.584 0.041 0.000 1.169 468 A CA 1.629 53.785 52.037 0.199 0.000 0.635 468 A CB -0.542 18.632 19.000 0.291 0.000 0.810 468 A HN 0.467 nan 8.150 nan 0.000 0.445 469 K N -0.326 120.098 120.400 0.039 0.000 2.097 469 K HA -0.031 4.289 4.320 0.000 0.000 0.205 469 K C 1.726 178.293 176.600 -0.055 0.000 1.050 469 K CA 1.312 57.600 56.287 0.001 0.000 0.938 469 K CB -0.252 32.263 32.500 0.026 0.000 0.718 469 K HN 0.506 nan 8.250 nan 0.000 0.442 470 I N 0.643 121.187 120.570 -0.043 0.000 2.202 470 I HA -0.276 3.894 4.170 0.000 0.000 0.242 470 I C 2.431 178.395 176.117 -0.255 0.000 1.091 470 I CA 1.104 62.352 61.300 -0.087 0.000 1.368 470 I CB -0.151 37.859 38.000 0.016 0.000 1.058 470 I HN 0.171 nan 8.210 nan 0.000 0.410 471 M N -0.074 119.329 119.600 -0.328 0.000 2.082 471 M HA -0.250 4.231 4.480 0.000 0.000 0.258 471 M C 2.453 178.140 176.300 -1.022 0.000 1.069 471 M CA 1.981 56.789 55.300 -0.820 0.000 1.102 471 M CB -0.349 31.786 32.600 -0.775 0.000 1.336 471 M HN 0.061 nan 8.290 nan 0.000 0.404 472 R N -0.377 119.814 120.500 -0.515 0.000 2.148 472 R HA -0.083 4.257 4.340 0.000 0.000 0.223 472 R C 1.531 177.523 176.300 -0.515 0.000 1.088 472 R CA 0.918 56.837 56.100 -0.301 0.000 0.985 472 R CB -0.095 30.140 30.300 -0.108 0.000 0.880 472 R HN 0.488 nan 8.270 nan 0.000 0.451 473 E N -0.999 118.899 120.200 -0.502 0.000 2.489 473 E HA -0.047 4.303 4.350 0.000 0.000 0.193 473 E C 0.962 177.258 176.600 -0.506 0.000 1.057 473 E CA 0.119 56.159 56.400 -0.600 0.000 0.866 473 E CB 0.369 29.977 29.700 -0.155 0.000 0.916 473 E HN 0.315 nan 8.360 nan 0.000 0.500 474 C N -0.484 118.553 119.300 -0.439 0.000 3.097 474 C HA 0.112 4.572 4.460 0.000 0.000 0.335 474 C C 0.942 175.972 174.990 0.068 0.000 1.283 474 C CA -0.629 58.262 59.018 -0.210 0.000 1.778 474 C CB -0.284 27.270 27.740 -0.311 0.000 2.365 474 C HN 0.546 nan 8.230 nan 0.000 0.627 475 W N 0.988 122.241 121.300 -0.079 0.000 3.364 475 W HA 0.358 5.018 4.660 0.000 0.000 0.397 475 W C 0.224 176.803 176.519 0.100 0.000 1.107 475 W CA -1.443 55.988 57.345 0.143 0.000 1.892 475 W CB -1.591 27.898 29.460 0.048 0.000 1.027 475 W HN 0.392 nan 8.180 nan 0.000 0.761 476 Y N 0.291 120.760 120.300 0.282 0.000 2.457 476 Y HA 0.155 4.706 4.550 0.000 0.000 0.341 476 Y C 1.766 177.704 175.900 0.064 0.000 1.240 476 Y CA 0.191 58.374 58.100 0.138 0.000 1.437 476 Y CB 0.844 39.351 38.460 0.079 0.000 1.328 476 Y HN -0.023 nan 8.280 nan 0.000 0.588 477 A N 2.254 125.198 122.820 0.207 0.000 1.968 477 A HA -0.140 4.181 4.320 0.000 0.000 0.217 477 A C 0.954 178.542 177.584 0.006 0.000 1.169 477 A CA 0.724 52.792 52.037 0.052 0.000 0.638 477 A CB -0.317 18.701 19.000 0.030 0.000 0.812 477 A HN 0.773 nan 8.150 nan 0.000 0.446 478 N N -0.329 118.384 118.700 0.022 0.000 2.479 478 N HA 0.269 5.009 4.740 0.000 0.000 0.285 478 N C 1.096 176.607 175.510 0.001 0.000 1.075 478 N CA 0.496 53.528 53.050 -0.030 0.000 0.967 478 N CB 1.527 39.968 38.487 -0.077 0.000 1.137 478 N HN 0.069 nan 8.380 nan 0.000 0.472 479 G N 2.640 111.417 108.800 -0.037 0.000 2.414 479 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 479 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 479 G C 1.334 176.230 174.900 -0.006 0.000 1.188 479 G CA 1.004 46.089 45.100 -0.026 0.000 0.783 479 G HN 0.703 nan 8.290 nan 0.000 0.537 480 A N 1.080 123.875 122.820 -0.041 0.000 1.978 480 A HA 0.248 4.568 4.320 0.000 0.000 0.220 480 A C 2.724 180.295 177.584 -0.021 0.000 1.170 480 A CA 2.167 54.183 52.037 -0.034 0.000 0.636 480 A CB -0.611 18.355 19.000 -0.057 0.000 0.810 480 A HN 0.797 nan 8.150 nan 0.000 0.448 481 A N -0.363 122.425 122.820 -0.054 0.000 2.015 481 A HA 0.021 4.341 4.320 0.000 0.000 0.219 481 A C 1.472 179.115 177.584 0.098 0.000 1.163 481 A CA 0.346 52.305 52.037 -0.130 0.000 0.646 481 A CB -0.224 18.498 19.000 -0.463 0.000 0.806 481 A HN 0.568 nan 8.150 nan 0.000 0.448 482 R N -0.557 120.092 120.500 0.249 0.000 2.784 482 R HA 0.363 4.703 4.340 0.000 0.000 0.266 482 R C -0.318 176.081 176.300 0.165 0.000 1.044 482 R CA -0.328 55.954 56.100 0.304 0.000 1.151 482 R CB 0.224 30.651 30.300 0.211 0.000 1.037 482 R HN 0.356 nan 8.270 nan 0.000 0.478 483 L N 0.792 122.086 121.223 0.118 0.000 2.472 483 L HA 0.128 4.468 4.340 0.000 0.000 0.260 483 L C 0.948 177.851 176.870 0.056 0.000 1.209 483 L CA -0.049 54.831 54.840 0.067 0.000 0.817 483 L CB 0.534 42.605 42.059 0.020 0.000 1.106 483 L HN 0.747 nan 8.230 nan 0.000 0.479 484 T N -1.831 112.754 114.554 0.052 0.000 2.934 484 T HA 0.448 4.798 4.350 0.000 0.000 0.283 484 T C 0.939 175.665 174.700 0.043 0.000 1.005 484 T CA -0.294 61.848 62.100 0.070 0.000 1.041 484 T CB 1.692 70.605 68.868 0.074 0.000 1.042 484 T HN 0.624 nan 8.240 nan 0.000 0.505 485 A N 1.048 123.903 122.820 0.058 0.000 1.978 485 A HA 0.030 4.350 4.320 0.000 0.000 0.220 485 A C 2.164 179.736 177.584 -0.021 0.000 1.170 485 A CA 1.165 53.175 52.037 -0.044 0.000 0.636 485 A CB -0.979 17.902 19.000 -0.199 0.000 0.810 485 A HN 0.838 nan 8.150 nan 0.000 0.448 486 L N -1.724 119.510 121.223 0.019 0.000 2.240 486 L HA -0.028 4.312 4.340 0.000 0.000 0.211 486 L C 2.627 179.512 176.870 0.026 0.000 1.106 486 L CA 0.996 55.850 54.840 0.024 0.000 0.793 486 L CB -0.128 41.951 42.059 0.034 0.000 0.927 486 L HN 0.347 nan 8.230 nan 0.000 0.446 487 R N 0.311 120.827 120.500 0.027 0.000 2.073 487 R HA -0.082 4.258 4.340 0.000 0.000 0.229 487 R C 2.022 178.337 176.300 0.026 0.000 1.120 487 R CA 1.529 57.645 56.100 0.027 0.000 0.967 487 R CB -0.335 29.983 30.300 0.030 0.000 0.862 487 R HN 0.271 nan 8.270 nan 0.000 0.436 488 I N 0.546 121.125 120.570 0.014 0.000 2.315 488 I HA -0.212 3.958 4.170 0.000 0.000 0.248 488 I C 2.436 178.590 176.117 0.062 0.000 1.117 488 I CA 1.142 62.458 61.300 0.026 0.000 1.404 488 I CB -0.322 37.653 38.000 -0.042 0.000 1.071 488 I HN 0.155 nan 8.210 nan 0.000 0.419 489 K N 1.619 122.045 120.400 0.044 0.000 2.057 489 K HA -0.221 4.099 4.320 0.000 0.000 0.206 489 K C 2.191 178.818 176.600 0.045 0.000 1.050 489 K CA 1.555 57.873 56.287 0.051 0.000 0.935 489 K CB 0.016 32.539 32.500 0.038 0.000 0.715 489 K HN 0.154 nan 8.250 nan 0.000 0.439 490 K N 0.073 120.496 120.400 0.037 0.000 2.103 490 K HA -0.088 4.232 4.320 0.000 0.000 0.204 490 K C 2.014 178.632 176.600 0.031 0.000 1.052 490 K CA 1.839 58.145 56.287 0.032 0.000 0.945 490 K CB -0.030 32.488 32.500 0.029 0.000 0.722 490 K HN 0.349 nan 8.250 nan 0.000 0.443 491 T N -0.436 114.140 114.554 0.036 0.000 2.821 491 T HA -0.104 4.247 4.350 0.000 0.000 0.267 491 T C 1.724 176.443 174.700 0.032 0.000 1.046 491 T CA 0.650 62.770 62.100 0.034 0.000 1.139 491 T CB -0.163 68.728 68.868 0.039 0.000 0.871 491 T HN -0.014 nan 8.240 nan 0.000 0.454 492 L N 1.467 122.716 121.223 0.044 0.000 2.156 492 L HA 0.186 4.526 4.340 0.000 0.000 0.208 492 L C 2.934 179.811 176.870 0.011 0.000 1.095 492 L CA 1.112 55.970 54.840 0.030 0.000 0.770 492 L CB -1.324 40.767 42.059 0.054 0.000 0.914 492 L HN 0.379 nan 8.230 nan 0.000 0.439 493 S N -1.263 114.448 115.700 0.018 0.000 2.402 493 S HA -0.185 4.285 4.470 0.000 0.000 0.229 493 S C 1.896 176.499 174.600 0.005 0.000 1.021 493 S CA 1.074 59.281 58.200 0.011 0.000 0.974 493 S CB 0.063 63.274 63.200 0.018 0.000 0.800 493 S HN 0.533 nan 8.310 nan 0.000 0.484 494 Q N -0.167 119.638 119.800 0.008 0.000 2.123 494 Q HA 0.026 4.366 4.340 0.000 0.000 0.199 494 Q C 2.104 178.103 176.000 -0.002 0.000 0.966 494 Q CA 1.093 56.899 55.803 0.005 0.000 0.845 494 Q CB -0.193 28.550 28.738 0.010 0.000 0.907 494 Q HN 0.435 nan 8.270 nan 0.000 0.439 495 L N 0.621 121.841 121.223 -0.004 0.000 2.109 495 L HA -0.136 4.204 4.340 0.000 0.000 0.207 495 L C 2.321 179.176 176.870 -0.024 0.000 1.086 495 L CA 1.716 56.548 54.840 -0.014 0.000 0.760 495 L CB -0.341 41.707 42.059 -0.017 0.000 0.910 495 L HN 0.178 nan 8.230 nan 0.000 0.437 496 S N -1.764 113.921 115.700 -0.025 0.000 2.402 496 S HA -0.223 4.247 4.470 0.000 0.000 0.229 496 S C 1.866 176.451 174.600 -0.025 0.000 1.021 496 S CA 0.958 59.139 58.200 -0.031 0.000 0.974 496 S CB -0.571 62.610 63.200 -0.031 0.000 0.800 496 S HN 0.602 nan 8.310 nan 0.000 0.484 497 Q N 0.672 120.462 119.800 -0.017 0.000 2.291 497 Q HA -0.020 4.320 4.340 0.000 0.000 0.205 497 Q C 2.311 178.302 176.000 -0.014 0.000 0.970 497 Q CA 1.026 56.822 55.803 -0.013 0.000 0.876 497 Q CB -0.207 28.527 28.738 -0.007 0.000 0.935 497 Q HN 0.716 nan 8.270 nan 0.000 0.455 498 Q N 0.522 120.312 119.800 -0.016 0.000 2.167 498 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 498 Q C 0.532 176.520 176.000 -0.020 0.000 0.970 498 Q CA 1.144 56.937 55.803 -0.016 0.000 0.855 498 Q CB 0.373 29.101 28.738 -0.017 0.000 0.911 498 Q HN 0.255 nan 8.270 nan 0.000 0.438 499 E N -1.237 118.948 120.200 -0.025 0.000 2.603 499 E HA 0.277 4.627 4.350 0.000 0.000 0.211 499 E C -0.286 176.297 176.600 -0.028 0.000 0.995 499 E CA 0.248 56.631 56.400 -0.029 0.000 0.990 499 E CB 1.546 31.224 29.700 -0.036 0.000 1.036 499 E HN 0.441 nan 8.360 nan 0.000 0.475 500 G N 0.000 108.785 108.800 -0.025 0.000 5.446 500 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 500 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 500 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 500 G HN 0.000 nan 8.290 nan 0.000 0.925