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 3grw_1_A DATA FIRST_RESID 150 DATA SEQUENCE APYWTRPERM DKKLLAVPAA NTVRFRcPAA GNPTPSISWL KNGREFRGEH DATA SEQUENCE RIGGIKLRHQ QWSLVMESVV PSDRGNYTcV VENKFGSIRQ TYTLDVLERS DATA SEQUENCE PHRPILQAGL PANQTAVLGS DVEFHcKVYS DAQPHIQWLK HVEVNGSKVG DATA SEQUENCE PDGTPYVTVL KSWISESVEA DVRLRLANVS ERDGGEYLcR ATNFIGVAEK DATA SEQUENCE AFWLSV 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 150 A HA 0.000 nan 4.320 nan 0.000 0.244 150 A C 0.000 177.656 177.584 0.120 0.000 1.274 150 A CA 0.000 52.150 52.037 0.189 0.000 0.836 150 A CB 0.000 19.072 19.000 0.120 0.000 0.831 151 P HA 0.553 nan 4.420 nan 0.000 0.276 151 P C -1.157 176.034 177.300 -0.180 0.000 1.230 151 P CA 0.289 63.291 63.100 -0.164 0.000 0.776 151 P CB 0.094 31.635 31.700 -0.266 0.000 0.888 152 Y N -1.295 118.801 120.300 -0.339 0.000 2.581 152 Y HA 0.637 5.186 4.550 -0.002 0.000 0.345 152 Y C -1.146 174.542 175.900 -0.354 0.000 1.036 152 Y CA -1.897 55.969 58.100 -0.390 0.000 1.042 152 Y CB 0.662 39.007 38.460 -0.191 0.000 1.289 152 Y HN 0.316 nan 8.280 nan 0.000 0.471 153 W N 2.093 123.390 121.300 -0.005 0.000 2.266 153 W HA 0.324 4.983 4.660 -0.002 0.000 0.317 153 W C 1.178 177.713 176.519 0.027 0.000 1.310 153 W CA 0.072 57.370 57.345 -0.079 0.000 1.207 153 W CB 1.512 30.955 29.460 -0.030 0.000 1.199 153 W HN 0.851 nan 8.180 nan 0.000 0.544 154 T N -0.006 114.656 114.554 0.180 0.000 2.951 154 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 154 T C 0.878 175.680 174.700 0.170 0.000 1.073 154 T CA 0.652 62.851 62.100 0.165 0.000 1.134 154 T CB -0.016 68.895 68.868 0.072 0.000 0.884 154 T HN 0.388 nan 8.240 nan 0.000 0.479 155 R N 1.586 122.175 120.500 0.149 0.000 2.547 155 R HA 0.303 4.642 4.340 -0.002 0.000 0.280 155 R C -2.197 174.158 176.300 0.092 0.000 1.630 155 R CA -1.757 54.407 56.100 0.106 0.000 1.470 155 R CB 1.613 31.952 30.300 0.065 0.000 1.178 155 R HN 0.177 nan 8.270 nan 0.000 0.591 156 P HA -0.232 nan 4.420 nan 0.000 0.220 156 P C 0.866 178.190 177.300 0.041 0.000 1.148 156 P CA 1.190 64.377 63.100 0.145 0.000 0.803 156 P CB 0.415 32.250 31.700 0.225 0.000 0.782 157 E N 1.326 121.550 120.200 0.041 0.000 2.204 157 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 157 E C 1.596 178.196 176.600 0.000 0.000 0.989 157 E CA 0.944 57.357 56.400 0.021 0.000 0.824 157 E CB -0.681 29.036 29.700 0.028 0.000 0.756 157 E HN 0.280 nan 8.360 nan 0.000 0.477 158 R N -0.465 120.030 120.500 -0.010 0.000 2.313 158 R HA 0.149 4.487 4.340 -0.002 0.000 0.199 158 R C 1.228 177.498 176.300 -0.049 0.000 0.958 158 R CA 0.372 56.462 56.100 -0.015 0.000 1.047 158 R CB -0.173 30.125 30.300 -0.004 0.000 0.955 158 R HN 0.157 nan 8.270 nan 0.000 0.481 159 M N 0.440 119.972 119.600 -0.113 0.000 2.371 159 M HA 0.069 4.548 4.480 -0.002 0.000 0.246 159 M C 0.612 176.832 176.300 -0.133 0.000 1.103 159 M CA 0.545 55.715 55.300 -0.217 0.000 1.010 159 M CB 0.369 32.662 32.600 -0.512 0.000 1.457 159 M HN -0.115 nan 8.290 nan 0.000 0.486 160 D N 0.685 121.051 120.400 -0.057 0.000 2.117 160 D HA -0.067 4.572 4.640 -0.002 0.000 0.198 160 D C 0.354 176.648 176.300 -0.011 0.000 0.982 160 D CA 0.949 54.932 54.000 -0.029 0.000 0.828 160 D CB 0.039 40.836 40.800 -0.006 0.000 0.967 160 D HN 0.287 nan 8.370 nan 0.000 0.464 161 K N 1.140 121.553 120.400 0.021 0.000 2.379 161 K HA 0.145 4.464 4.320 -0.002 0.000 0.284 161 K C 0.961 177.633 176.600 0.119 0.000 1.044 161 K CA 0.289 56.615 56.287 0.064 0.000 0.974 161 K CB 1.252 33.799 32.500 0.079 0.000 0.962 161 K HN -0.045 nan 8.250 nan 0.000 0.474 162 K N 1.635 122.099 120.400 0.106 0.000 2.502 162 K HA 0.186 4.505 4.320 -0.002 0.000 0.211 162 K C -0.125 176.602 176.600 0.211 0.000 1.259 162 K CA -0.112 56.252 56.287 0.128 0.000 0.983 162 K CB 0.685 33.164 32.500 -0.035 0.000 1.054 162 K HN 0.296 nan 8.250 nan 0.000 0.572 163 L N 2.416 123.730 121.223 0.152 0.000 2.282 163 L HA 0.453 4.792 4.340 -0.002 0.000 0.288 163 L C -0.847 176.106 176.870 0.138 0.000 1.033 163 L CA -0.660 54.261 54.840 0.134 0.000 0.807 163 L CB 1.136 43.243 42.059 0.080 0.000 1.209 163 L HN 0.026 nan 8.230 nan 0.000 0.423 164 L N 3.464 124.781 121.223 0.156 0.000 2.409 164 L HA 0.782 5.121 4.340 -0.002 0.000 0.272 164 L C -0.425 176.498 176.870 0.089 0.000 0.980 164 L CA -0.198 54.711 54.840 0.115 0.000 0.826 164 L CB 1.825 43.965 42.059 0.135 0.000 1.268 164 L HN 0.670 nan 8.230 nan 0.000 0.407 165 A N 4.415 127.265 122.820 0.051 0.000 2.317 165 A HA 0.794 5.113 4.320 -0.002 0.000 0.327 165 A C -1.322 176.268 177.584 0.010 0.000 1.178 165 A CA -0.510 51.548 52.037 0.035 0.000 0.817 165 A CB 1.611 20.628 19.000 0.030 0.000 1.189 165 A HN 0.902 nan 8.150 nan 0.000 0.489 166 V N 4.217 124.133 119.914 0.002 0.000 2.686 166 V HA 0.636 4.755 4.120 -0.002 0.000 0.306 166 V C -2.814 173.271 176.094 -0.015 0.000 1.065 166 V CA -2.191 60.095 62.300 -0.022 0.000 0.894 166 V CB 2.392 34.183 31.823 -0.054 0.000 1.004 166 V HN 0.766 nan 8.190 nan 0.000 0.424 167 P HA 0.323 nan 4.420 nan 0.000 0.271 167 P C -0.416 176.872 177.300 -0.020 0.000 1.218 167 P CA 0.084 63.176 63.100 -0.013 0.000 0.780 167 P CB 0.638 32.331 31.700 -0.012 0.000 0.901 168 A N 2.761 125.571 122.820 -0.016 0.000 2.507 168 A HA 0.362 4.681 4.320 -0.002 0.000 0.235 168 A C 1.294 178.862 177.584 -0.027 0.000 1.070 168 A CA 0.753 52.778 52.037 -0.021 0.000 0.768 168 A CB -1.331 17.656 19.000 -0.020 0.000 1.011 168 A HN 0.824 nan 8.150 nan 0.000 0.502 169 A N 1.313 124.113 122.820 -0.032 0.000 3.384 169 A HA -0.152 4.167 4.320 -0.002 0.000 0.260 169 A C 0.586 178.145 177.584 -0.042 0.000 1.168 169 A CA 0.974 52.990 52.037 -0.035 0.000 1.253 169 A CB -2.578 16.404 19.000 -0.030 0.000 1.122 169 A HN 0.890 nan 8.150 nan 0.000 0.934 170 N N -0.305 118.366 118.700 -0.049 0.000 2.448 170 N HA 0.523 5.262 4.740 -0.002 0.000 0.274 170 N C -0.124 175.335 175.510 -0.084 0.000 1.239 170 N CA 0.463 53.476 53.050 -0.062 0.000 0.982 170 N CB 0.574 39.026 38.487 -0.059 0.000 1.199 170 N HN 0.303 nan 8.380 nan 0.000 0.576 171 T N 0.533 115.024 114.554 -0.105 0.000 2.824 171 T HA 0.422 4.771 4.350 -0.002 0.000 0.280 171 T C -0.197 174.381 174.700 -0.203 0.000 0.995 171 T CA -0.521 61.493 62.100 -0.142 0.000 1.009 171 T CB 1.407 70.198 68.868 -0.129 0.000 0.955 171 T HN 0.062 nan 8.240 nan 0.000 0.452 172 V N 3.552 123.294 119.914 -0.287 0.000 2.513 172 V HA 0.602 4.721 4.120 -0.002 0.000 0.299 172 V C 0.081 175.823 176.094 -0.587 0.000 1.035 172 V CA -0.915 61.100 62.300 -0.475 0.000 0.889 172 V CB 1.666 33.125 31.823 -0.607 0.000 0.988 172 V HN 0.719 nan 8.190 nan 0.000 0.440 173 R N 3.481 123.602 120.500 -0.631 0.000 2.480 173 R HA 0.613 4.952 4.340 -0.002 0.000 0.306 173 R C -1.874 173.983 176.300 -0.738 0.000 0.958 173 R CA -0.468 55.285 56.100 -0.578 0.000 0.861 173 R CB 1.157 31.272 30.300 -0.307 0.000 1.171 173 R HN 0.511 nan 8.270 nan 0.000 0.445 174 F N 3.224 122.955 119.950 -0.366 0.000 2.443 174 F HA 0.562 5.088 4.527 -0.002 0.000 0.335 174 F C 0.394 176.158 175.800 -0.060 0.000 1.104 174 F CA -0.682 57.083 58.000 -0.392 0.000 1.013 174 F CB 1.579 40.319 39.000 -0.434 0.000 1.136 174 F HN 0.281 nan 8.300 nan 0.000 0.470 175 R N 1.492 122.139 120.500 0.244 0.000 2.740 175 R HA 0.709 5.048 4.340 -0.002 0.000 0.282 175 R C -1.572 174.981 176.300 0.422 0.000 0.969 175 R CA -0.720 55.606 56.100 0.377 0.000 0.918 175 R CB 1.862 32.291 30.300 0.216 0.000 1.175 175 R HN 0.636 nan 8.270 nan 0.000 0.464 176 c N 2.559 121.418 118.600 0.431 0.000 3.414 176 c HA 0.284 4.853 4.570 -0.002 0.000 0.208 176 c C -2.475 171.684 174.090 0.114 0.000 1.422 176 c CA -1.671 54.751 56.329 0.155 0.000 1.437 176 c CB 0.150 42.771 42.510 0.185 0.000 1.850 176 c HN 0.542 nan 8.230 nan 0.000 0.481 177 P HA 0.339 nan 4.420 nan 0.000 0.265 177 P C -0.103 176.975 177.300 -0.371 0.000 1.222 177 P CA 1.031 64.004 63.100 -0.211 0.000 0.767 177 P CB 0.684 32.421 31.700 0.063 0.000 0.801 178 A N 2.979 125.111 122.820 -1.147 0.000 2.486 178 A HA 0.950 5.268 4.320 -0.002 0.000 0.289 178 A C -1.142 175.936 177.584 -0.844 0.000 1.176 178 A CA -0.492 51.016 52.037 -0.882 0.000 0.757 178 A CB 1.730 20.158 19.000 -0.953 0.000 1.337 178 A HN 0.500 nan 8.150 nan 0.000 0.423 179 A N -1.328 120.988 122.820 -0.839 0.000 2.593 179 A HA 1.008 5.326 4.320 -0.002 0.000 0.290 179 A C -0.154 177.029 177.584 -0.668 0.000 1.126 179 A CA -0.153 51.483 52.037 -0.668 0.000 0.695 179 A CB 1.335 19.907 19.000 -0.715 0.000 1.290 179 A HN 2.695 nan 8.150 nan 0.000 0.414 180 G N -0.252 108.420 108.800 -0.214 0.000 2.325 180 G HA2 0.447 4.406 3.960 -0.002 0.000 0.297 180 G HA3 0.447 4.406 3.960 -0.002 0.000 0.297 180 G C -2.267 172.706 174.900 0.122 0.000 1.448 180 G CA -0.471 44.643 45.100 0.023 0.000 0.838 180 G HN 1.080 nan 8.290 nan 0.000 0.579 181 N N 1.142 119.952 118.700 0.182 0.000 2.549 181 N HA 0.564 5.303 4.740 -0.002 0.000 0.281 181 N C -2.502 173.191 175.510 0.305 0.000 1.084 181 N CA -1.306 51.859 53.050 0.192 0.000 0.862 181 N CB 2.616 41.197 38.487 0.156 0.000 1.333 181 N HN 0.399 nan 8.380 nan 0.000 0.523 182 P HA 0.123 nan 4.420 nan 0.000 0.272 182 P C -0.343 177.025 177.300 0.113 0.000 1.240 182 P CA -0.135 63.037 63.100 0.120 0.000 0.791 182 P CB 0.336 32.071 31.700 0.057 0.000 0.978 183 T N 3.602 118.228 114.554 0.120 0.000 2.831 183 T HA 0.132 4.480 4.350 -0.002 0.000 0.291 183 T C -1.798 173.010 174.700 0.180 0.000 0.981 183 T CA -0.163 62.040 62.100 0.173 0.000 1.174 183 T CB -0.791 68.195 68.868 0.195 0.000 0.929 183 T HN 0.407 nan 8.240 nan 0.000 0.532 184 P HA 0.248 nan 4.420 nan 0.000 0.274 184 P C -0.190 177.262 177.300 0.252 0.000 1.246 184 P CA -0.561 62.639 63.100 0.167 0.000 0.795 184 P CB 0.545 32.283 31.700 0.064 0.000 1.006 185 S N 0.055 115.832 115.700 0.129 0.000 2.592 185 S HA 0.401 4.870 4.470 -0.002 0.000 0.271 185 S C 0.291 175.005 174.600 0.190 0.000 1.326 185 S CA -0.300 57.957 58.200 0.096 0.000 1.024 185 S CB -0.144 63.068 63.200 0.021 0.000 0.921 185 S HN 0.433 nan 8.310 nan 0.000 0.527 186 I N 2.155 122.833 120.570 0.180 0.000 2.533 186 I HA 0.530 4.699 4.170 -0.002 0.000 0.290 186 I C -0.669 175.502 176.117 0.090 0.000 1.056 186 I CA -0.099 61.304 61.300 0.172 0.000 1.057 186 I CB 1.511 39.745 38.000 0.389 0.000 1.240 186 I HN 0.737 nan 8.210 nan 0.000 0.423 187 S N 4.496 120.180 115.700 -0.026 0.000 2.595 187 S HA 0.677 5.146 4.470 -0.002 0.000 0.281 187 S C -1.759 172.795 174.600 -0.076 0.000 1.117 187 S CA -0.708 57.527 58.200 0.059 0.000 0.873 187 S CB 1.364 64.616 63.200 0.085 0.000 1.108 187 S HN 0.614 nan 8.310 nan 0.000 0.477 188 W N 0.880 122.314 121.300 0.224 0.000 2.656 188 W HA 0.700 5.359 4.660 -0.002 0.000 0.327 188 W C -0.940 175.755 176.519 0.293 0.000 1.041 188 W CA -0.732 56.783 57.345 0.284 0.000 1.229 188 W CB 1.586 31.280 29.460 0.390 0.000 1.397 188 W HN 0.554 nan 8.180 nan 0.000 0.479 189 L N 2.971 124.442 121.223 0.414 0.000 2.342 189 L HA 0.610 4.949 4.340 -0.002 0.000 0.271 189 L C -0.155 176.765 176.870 0.083 0.000 1.008 189 L CA -1.300 53.684 54.840 0.239 0.000 0.818 189 L CB 1.786 43.902 42.059 0.095 0.000 1.296 189 L HN 0.289 nan 8.230 nan 0.000 0.427 190 K N 2.553 122.888 120.400 -0.109 0.000 2.358 190 K HA 0.279 4.598 4.320 -0.002 0.000 0.260 190 K C -0.470 175.931 176.600 -0.330 0.000 0.956 190 K CA -0.519 55.449 56.287 -0.532 0.000 0.834 190 K CB 0.790 32.787 32.500 -0.839 0.000 1.102 190 K HN 0.658 nan 8.250 nan 0.000 0.431 191 N N 3.063 121.553 118.700 -0.351 0.000 2.716 191 N HA -0.219 4.519 4.740 -0.002 0.000 0.250 191 N C 0.539 175.974 175.510 -0.125 0.000 1.033 191 N CA 1.499 54.423 53.050 -0.210 0.000 0.727 191 N CB -1.391 36.983 38.487 -0.189 0.000 0.950 191 N HN 1.099 nan 8.380 nan 0.000 0.541 192 G N -1.490 107.250 108.800 -0.100 0.000 2.184 192 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.264 192 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.264 192 G C 0.242 175.129 174.900 -0.021 0.000 0.975 192 G CA 0.843 45.913 45.100 -0.050 0.000 0.642 192 G HN 0.611 nan 8.290 nan 0.000 0.536 193 R N 0.204 120.692 120.500 -0.020 0.000 2.758 193 R HA 0.516 4.854 4.340 -0.002 0.000 0.265 193 R C 0.203 176.552 176.300 0.082 0.000 1.016 193 R CA -0.841 55.266 56.100 0.012 0.000 1.040 193 R CB 1.116 31.398 30.300 -0.030 0.000 1.152 193 R HN 0.304 nan 8.270 nan 0.000 0.503 194 E N 1.755 122.023 120.200 0.114 0.000 2.442 194 E HA -0.065 4.283 4.350 -0.002 0.000 0.262 194 E C -1.305 175.504 176.600 0.350 0.000 1.004 194 E CA 0.421 56.948 56.400 0.211 0.000 0.928 194 E CB 0.557 30.367 29.700 0.183 0.000 0.937 194 E HN 0.333 nan 8.360 nan 0.000 0.446 195 F N 4.131 124.233 119.950 0.252 0.000 2.449 195 F HA 0.452 4.978 4.527 -0.002 0.000 0.342 195 F C -0.355 175.654 175.800 0.347 0.000 1.127 195 F CA -0.731 57.486 58.000 0.361 0.000 0.975 195 F CB 0.954 40.152 39.000 0.330 0.000 1.146 195 F HN 0.365 nan 8.300 nan 0.000 0.444 196 R N 2.541 122.970 120.500 -0.118 0.000 2.837 196 R HA 0.354 4.692 4.340 -0.002 0.000 0.271 196 R C 0.897 176.817 176.300 -0.633 0.000 0.993 196 R CA -0.519 55.333 56.100 -0.413 0.000 0.931 196 R CB 1.630 31.691 30.300 -0.398 0.000 1.206 196 R HN 0.837 nan 8.270 nan 0.000 0.474 197 G N 1.193 109.735 108.800 -0.431 0.000 2.469 197 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.220 197 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.220 197 G C 0.989 175.724 174.900 -0.275 0.000 1.136 197 G CA 0.987 45.892 45.100 -0.325 0.000 0.759 197 G HN 0.762 nan 8.290 nan 0.000 0.562 198 E N 0.641 120.643 120.200 -0.331 0.000 2.409 198 E HA -0.148 4.200 4.350 -0.002 0.000 0.198 198 E C 1.417 177.907 176.600 -0.183 0.000 1.024 198 E CA 0.970 57.219 56.400 -0.252 0.000 0.861 198 E CB -0.668 28.884 29.700 -0.247 0.000 0.788 198 E HN 0.737 nan 8.360 nan 0.000 0.521 199 H N 1.066 120.110 119.070 -0.044 0.000 2.551 199 H HA 0.132 4.687 4.556 -0.002 0.000 0.266 199 H C 0.715 176.118 175.328 0.125 0.000 0.977 199 H CA 0.373 56.461 56.048 0.067 0.000 1.163 199 H CB 0.206 30.072 29.762 0.173 0.000 1.381 199 H HN 0.161 nan 8.280 nan 0.000 0.581 200 R N 0.502 121.096 120.500 0.156 0.000 2.771 200 R HA 0.410 4.749 4.340 -0.002 0.000 0.274 200 R C -1.324 175.009 176.300 0.053 0.000 0.987 200 R CA -0.910 55.274 56.100 0.139 0.000 0.908 200 R CB 1.489 31.910 30.300 0.200 0.000 1.213 200 R HN -0.062 nan 8.270 nan 0.000 0.468 201 I N 1.748 122.344 120.570 0.043 0.000 2.496 201 I HA 0.296 4.465 4.170 -0.002 0.000 0.285 201 I C 1.053 177.173 176.117 0.004 0.000 1.080 201 I CA 0.913 62.220 61.300 0.012 0.000 1.404 201 I CB 1.165 39.168 38.000 0.006 0.000 1.403 201 I HN 1.134 nan 8.210 nan 0.000 0.539 202 G N 3.607 112.400 108.800 -0.013 0.000 2.307 202 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.210 202 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.210 202 G C 0.655 175.535 174.900 -0.034 0.000 1.005 202 G CA -0.080 45.007 45.100 -0.021 0.000 0.634 202 G HN 1.498 nan 8.290 nan 0.000 0.496 203 G N 0.100 108.877 108.800 -0.038 0.000 2.697 203 G HA2 0.171 4.130 3.960 -0.002 0.000 0.240 203 G HA3 0.171 4.130 3.960 -0.002 0.000 0.240 203 G C 0.175 175.029 174.900 -0.077 0.000 1.346 203 G CA 0.596 45.651 45.100 -0.075 0.000 0.887 203 G HN 2.102 nan 8.290 nan 0.000 0.569 204 I N -3.349 117.152 120.570 -0.115 0.000 3.042 204 I HA 0.867 5.036 4.170 -0.002 0.000 0.310 204 I C -0.613 175.444 176.117 -0.100 0.000 1.117 204 I CA -1.400 59.836 61.300 -0.108 0.000 1.003 204 I CB 2.369 40.274 38.000 -0.158 0.000 1.228 204 I HN 0.517 nan 8.210 nan 0.000 0.443 205 K N 4.353 124.694 120.400 -0.100 0.000 2.483 205 K HA 0.595 4.914 4.320 -0.002 0.000 0.256 205 K C -1.360 175.186 176.600 -0.090 0.000 0.961 205 K CA -0.522 55.713 56.287 -0.087 0.000 0.873 205 K CB 2.255 34.705 32.500 -0.084 0.000 1.107 205 K HN 0.515 nan 8.250 nan 0.000 0.432 206 L N 2.704 123.895 121.223 -0.054 0.000 2.322 206 L HA 0.483 4.822 4.340 -0.002 0.000 0.279 206 L C 0.056 176.933 176.870 0.012 0.000 1.036 206 L CA -0.803 54.032 54.840 -0.008 0.000 0.807 206 L CB 1.096 43.187 42.059 0.052 0.000 1.226 206 L HN 0.370 nan 8.230 nan 0.000 0.433 207 R N 1.083 121.606 120.500 0.038 0.000 2.734 207 R HA 0.127 4.466 4.340 -0.002 0.000 0.268 207 R C 0.825 177.105 176.300 -0.034 0.000 1.785 207 R CA -0.314 55.771 56.100 -0.024 0.000 1.461 207 R CB -0.014 30.259 30.300 -0.045 0.000 1.308 207 R HN 0.681 nan 8.270 nan 0.000 0.586 208 H N 0.945 119.977 119.070 -0.063 0.000 2.387 208 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 208 H C 0.723 175.730 175.328 -0.535 0.000 1.090 208 H CA 1.163 57.105 56.048 -0.177 0.000 1.332 208 H CB 0.396 30.081 29.762 -0.129 0.000 1.386 208 H HN 0.407 nan 8.280 nan 0.000 0.516 209 Q N 1.162 120.414 119.800 -0.914 0.000 2.170 209 Q HA -0.126 4.213 4.340 -0.002 0.000 0.203 209 Q C 1.419 177.045 176.000 -0.624 0.000 0.976 209 Q CA 1.345 56.690 55.803 -0.763 0.000 0.858 209 Q CB 0.086 28.494 28.738 -0.551 0.000 0.907 209 Q HN 0.738 nan 8.270 nan 0.000 0.433 210 Q N -1.567 118.004 119.800 -0.382 0.000 2.280 210 Q HA 0.006 4.344 4.340 -0.002 0.000 0.201 210 Q C -0.772 175.315 176.000 0.145 0.000 0.890 210 Q CA -0.230 55.517 55.803 -0.093 0.000 0.947 210 Q CB 0.245 28.971 28.738 -0.020 0.000 1.081 210 Q HN 0.322 nan 8.270 nan 0.000 0.502 211 W N 0.395 121.803 121.300 0.180 0.000 5.121 211 W HA -0.235 4.424 4.660 -0.002 0.000 0.372 211 W C -0.480 176.287 176.519 0.412 0.000 1.394 211 W CA -0.013 57.507 57.345 0.291 0.000 0.885 211 W CB -2.421 27.186 29.460 0.246 0.000 2.520 211 W HN -0.097 nan 8.180 nan 0.000 1.455 212 S N 0.724 116.695 115.700 0.452 0.000 2.542 212 S HA 0.756 5.225 4.470 -0.002 0.000 0.293 212 S C -0.684 173.944 174.600 0.047 0.000 1.089 212 S CA -0.980 57.388 58.200 0.280 0.000 0.961 212 S CB 2.346 65.606 63.200 0.099 0.000 1.062 212 S HN 0.215 nan 8.310 nan 0.000 0.483 213 L N 3.335 124.354 121.223 -0.341 0.000 2.333 213 L HA 0.721 5.060 4.340 -0.002 0.000 0.280 213 L C -1.559 175.077 176.870 -0.390 0.000 1.004 213 L CA -0.623 53.860 54.840 -0.594 0.000 0.820 213 L CB 1.333 42.611 42.059 -1.301 0.000 1.247 213 L HN 0.443 nan 8.230 nan 0.000 0.416 214 V N 5.836 125.585 119.914 -0.274 0.000 2.555 214 V HA 0.500 4.618 4.120 -0.002 0.000 0.302 214 V C -0.131 175.843 176.094 -0.199 0.000 1.038 214 V CA -0.431 61.717 62.300 -0.254 0.000 0.887 214 V CB 1.982 33.695 31.823 -0.184 0.000 0.991 214 V HN 0.767 nan 8.190 nan 0.000 0.434 215 M N 4.005 123.473 119.600 -0.221 0.000 2.093 215 M HA 0.471 4.949 4.480 -0.002 0.000 0.297 215 M C -0.467 175.754 176.300 -0.133 0.000 0.938 215 M CA -0.345 54.874 55.300 -0.135 0.000 0.920 215 M CB 1.904 34.437 32.600 -0.112 0.000 1.517 215 M HN 0.626 nan 8.290 nan 0.000 0.427 216 E N 1.069 121.213 120.200 -0.093 0.000 2.319 216 E HA 0.340 4.688 4.350 -0.002 0.000 0.268 216 E C -0.059 176.504 176.600 -0.061 0.000 1.050 216 E CA -0.401 55.949 56.400 -0.082 0.000 0.878 216 E CB 0.928 30.586 29.700 -0.069 0.000 1.066 216 E HN 0.705 nan 8.360 nan 0.000 0.406 217 S N -0.063 115.601 115.700 -0.060 0.000 3.572 217 S HA -0.151 4.318 4.470 -0.002 0.000 0.394 217 S C 0.116 174.693 174.600 -0.037 0.000 0.923 217 S CA 0.314 58.487 58.200 -0.046 0.000 1.291 217 S CB -1.929 61.248 63.200 -0.038 0.000 0.914 217 S HN 0.512 nan 8.310 nan 0.000 0.545 218 V N -0.506 119.382 119.914 -0.044 0.000 2.843 218 V HA 0.742 4.861 4.120 -0.002 0.000 0.305 218 V C 0.690 176.775 176.094 -0.016 0.000 1.065 218 V CA -0.045 62.239 62.300 -0.027 0.000 1.116 218 V CB 1.351 33.150 31.823 -0.040 0.000 0.968 218 V HN 0.847 nan 8.190 nan 0.000 0.487 219 V N -0.271 119.644 119.914 0.001 0.000 3.102 219 V HA 0.596 4.714 4.120 -0.002 0.000 0.312 219 V C -2.068 174.034 176.094 0.013 0.000 1.135 219 V CA -2.058 60.239 62.300 -0.004 0.000 1.022 219 V CB 1.252 33.067 31.823 -0.014 0.000 1.056 219 V HN 0.554 nan 8.190 nan 0.000 0.436 220 P HA -0.171 nan 4.420 nan 0.000 0.217 220 P C 1.776 179.094 177.300 0.030 0.000 1.151 220 P CA 2.380 65.488 63.100 0.013 0.000 0.849 220 P CB 0.022 31.720 31.700 -0.004 0.000 0.787 221 S N -1.805 113.913 115.700 0.029 0.000 2.547 221 S HA -0.120 4.349 4.470 -0.002 0.000 0.235 221 S C 1.421 176.070 174.600 0.082 0.000 0.980 221 S CA 0.984 59.212 58.200 0.046 0.000 0.941 221 S CB -0.957 62.269 63.200 0.043 0.000 0.763 221 S HN 0.117 nan 8.310 nan 0.000 0.532 222 D N 1.378 121.839 120.400 0.102 0.000 2.347 222 D HA 0.076 4.715 4.640 -0.002 0.000 0.213 222 D C 0.578 177.005 176.300 0.212 0.000 0.985 222 D CA 0.157 54.263 54.000 0.176 0.000 0.879 222 D CB -0.081 40.807 40.800 0.146 0.000 0.919 222 D HN 0.492 nan 8.370 nan 0.000 0.526 223 R N 0.611 121.187 120.500 0.127 0.000 2.583 223 R HA 0.317 4.655 4.340 -0.002 0.000 0.274 223 R C 0.885 177.226 176.300 0.068 0.000 0.998 223 R CA 0.642 56.810 56.100 0.114 0.000 1.081 223 R CB 0.491 30.828 30.300 0.061 0.000 0.940 223 R HN 0.126 nan 8.270 nan 0.000 0.413 224 G N 1.650 110.489 108.800 0.065 0.000 2.350 224 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.282 224 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.282 224 G C -1.624 173.185 174.900 -0.152 0.000 1.314 224 G CA -0.944 44.094 45.100 -0.102 0.000 0.915 224 G HN 0.492 nan 8.290 nan 0.000 0.499 225 N N -0.101 118.396 118.700 -0.339 0.000 2.400 225 N HA 0.635 5.374 4.740 -0.002 0.000 0.288 225 N C -1.636 173.564 175.510 -0.517 0.000 1.024 225 N CA -0.076 52.819 53.050 -0.260 0.000 0.894 225 N CB 1.433 39.818 38.487 -0.169 0.000 1.173 225 N HN 0.426 nan 8.380 nan 0.000 0.487 226 Y N 0.124 120.335 120.300 -0.149 0.000 2.326 226 Y HA 0.299 4.848 4.550 -0.002 0.000 0.329 226 Y C 0.074 175.991 175.900 0.028 0.000 0.973 226 Y CA -0.625 57.405 58.100 -0.117 0.000 1.162 226 Y CB 1.734 39.971 38.460 -0.371 0.000 1.147 226 Y HN 0.231 nan 8.280 nan 0.000 0.456 227 T N 2.997 117.664 114.554 0.189 0.000 2.779 227 T HA 0.384 4.732 4.350 -0.002 0.000 0.280 227 T C -0.377 174.296 174.700 -0.045 0.000 0.987 227 T CA -0.708 61.425 62.100 0.054 0.000 0.966 227 T CB 0.167 69.024 68.868 -0.018 0.000 0.933 227 T HN 0.755 nan 8.240 nan 0.000 0.442 228 c N 2.216 120.596 118.600 -0.367 0.000 2.369 228 c HA 0.821 5.390 4.570 -0.002 0.000 0.358 228 c C 0.130 174.043 174.090 -0.296 0.000 1.274 228 c CA -0.899 54.959 56.329 -0.785 0.000 1.935 228 c CB -0.769 41.092 42.510 -1.083 0.000 2.431 228 c HN 0.631 nan 8.230 nan 0.000 0.545 229 V N 4.862 124.627 119.914 -0.249 0.000 2.350 229 V HA 0.456 4.575 4.120 -0.002 0.000 0.285 229 V C -0.041 176.000 176.094 -0.089 0.000 1.014 229 V CA -0.218 62.014 62.300 -0.112 0.000 0.831 229 V CB 1.220 33.003 31.823 -0.067 0.000 1.000 229 V HN 0.856 nan 8.190 nan 0.000 0.433 230 V N 4.981 124.846 119.914 -0.081 0.000 2.384 230 V HA 0.557 4.676 4.120 -0.002 0.000 0.287 230 V C -0.172 175.865 176.094 -0.095 0.000 1.020 230 V CA -0.425 61.835 62.300 -0.067 0.000 0.850 230 V CB 1.615 33.346 31.823 -0.154 0.000 0.987 230 V HN 0.931 nan 8.190 nan 0.000 0.436 231 E N 3.605 123.783 120.200 -0.037 0.000 2.308 231 E HA 0.472 4.821 4.350 -0.002 0.000 0.275 231 E C -1.125 175.457 176.600 -0.030 0.000 0.890 231 E CA -0.662 55.710 56.400 -0.046 0.000 0.754 231 E CB 2.526 32.203 29.700 -0.038 0.000 1.207 231 E HN 0.877 nan 8.360 nan 0.000 0.426 232 N N 0.994 119.666 118.700 -0.047 0.000 3.091 232 N HA 0.175 4.914 4.740 -0.002 0.000 0.329 232 N C 0.582 176.001 175.510 -0.152 0.000 1.430 232 N CA -0.742 52.260 53.050 -0.080 0.000 0.755 232 N CB 0.347 38.807 38.487 -0.045 0.000 1.626 232 N HN 0.375 nan 8.380 nan 0.000 0.614 233 K N -0.467 119.743 120.400 -0.317 0.000 2.209 233 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 233 K C 0.727 177.113 176.600 -0.357 0.000 1.048 233 K CA 1.272 57.312 56.287 -0.413 0.000 0.940 233 K CB -0.538 31.593 32.500 -0.615 0.000 0.729 233 K HN 0.498 nan 8.250 nan 0.000 0.451 234 F N 1.290 121.231 119.950 -0.014 0.000 2.743 234 F HA 0.250 4.775 4.527 -0.002 0.000 0.297 234 F C 1.325 177.107 175.800 -0.029 0.000 1.131 234 F CA 0.030 58.020 58.000 -0.017 0.000 1.426 234 F CB 0.825 39.818 39.000 -0.010 0.000 1.116 234 F HN 0.286 nan 8.300 nan 0.000 0.583 235 G N -0.870 107.977 108.800 0.079 0.000 2.320 235 G HA2 0.387 4.345 3.960 -0.002 0.000 0.296 235 G HA3 0.387 4.345 3.960 -0.002 0.000 0.296 235 G C -1.811 173.066 174.900 -0.038 0.000 1.306 235 G CA -0.631 44.481 45.100 0.021 0.000 0.836 235 G HN -0.120 nan 8.290 nan 0.000 0.517 236 S N -0.898 114.760 115.700 -0.070 0.000 2.536 236 S HA 0.786 5.254 4.470 -0.002 0.000 0.271 236 S C -0.701 173.804 174.600 -0.159 0.000 1.134 236 S CA -0.510 57.628 58.200 -0.103 0.000 0.897 236 S CB 0.874 64.032 63.200 -0.070 0.000 1.094 236 S HN 1.286 nan 8.310 nan 0.000 0.473 237 I N 1.414 121.845 120.570 -0.232 0.000 2.969 237 I HA 0.844 5.013 4.170 -0.002 0.000 0.307 237 I C -0.939 175.089 176.117 -0.148 0.000 1.149 237 I CA -1.313 59.815 61.300 -0.286 0.000 1.008 237 I CB 2.350 39.931 38.000 -0.697 0.000 1.232 237 I HN 0.766 nan 8.210 nan 0.000 0.435 238 R N 2.465 122.977 120.500 0.021 0.000 2.739 238 R HA 0.768 5.107 4.340 -0.002 0.000 0.271 238 R C -1.608 174.826 176.300 0.223 0.000 1.010 238 R CA -0.928 55.240 56.100 0.114 0.000 0.897 238 R CB 1.889 32.191 30.300 0.003 0.000 1.236 238 R HN 0.716 nan 8.270 nan 0.000 0.466 239 Q N 0.849 120.688 119.800 0.065 0.000 2.289 239 Q HA 0.381 4.720 4.340 -0.002 0.000 0.270 239 Q C -1.766 174.055 176.000 -0.299 0.000 1.038 239 Q CA -0.329 55.374 55.803 -0.166 0.000 0.812 239 Q CB 2.909 31.429 28.738 -0.363 0.000 1.300 239 Q HN 0.722 nan 8.270 nan 0.000 0.427 240 T N 4.134 118.479 114.554 -0.347 0.000 2.779 240 T HA 0.504 4.853 4.350 -0.002 0.000 0.280 240 T C -1.155 173.290 174.700 -0.425 0.000 0.987 240 T CA -0.205 61.719 62.100 -0.293 0.000 0.966 240 T CB 0.212 68.991 68.868 -0.148 0.000 0.933 240 T HN 0.420 nan 8.240 nan 0.000 0.442 241 Y N 1.183 121.429 120.300 -0.091 0.000 2.387 241 Y HA 0.481 5.030 4.550 -0.002 0.000 0.330 241 Y C 1.071 176.942 175.900 -0.049 0.000 1.133 241 Y CA -0.870 57.172 58.100 -0.097 0.000 1.152 241 Y CB 1.429 39.712 38.460 -0.295 0.000 1.215 241 Y HN 0.441 nan 8.280 nan 0.000 0.466 242 T N 4.747 119.405 114.554 0.173 0.000 2.770 242 T HA 0.359 4.707 4.350 -0.002 0.000 0.283 242 T C -0.835 173.992 174.700 0.212 0.000 0.988 242 T CA -0.635 61.550 62.100 0.142 0.000 0.957 242 T CB 0.497 69.410 68.868 0.075 0.000 0.930 242 T HN 0.406 nan 8.240 nan 0.000 0.443 243 L N 3.491 124.872 121.223 0.262 0.000 2.282 243 L HA 0.508 4.846 4.340 -0.002 0.000 0.288 243 L C -0.742 176.229 176.870 0.169 0.000 1.033 243 L CA -0.557 54.446 54.840 0.272 0.000 0.807 243 L CB 1.309 43.614 42.059 0.410 0.000 1.209 243 L HN 0.571 nan 8.230 nan 0.000 0.423 244 D N 3.151 123.621 120.400 0.117 0.000 2.185 244 D HA 0.487 5.126 4.640 -0.002 0.000 0.247 244 D C -1.089 175.247 176.300 0.060 0.000 1.027 244 D CA -0.185 53.861 54.000 0.077 0.000 0.861 244 D CB 2.410 43.244 40.800 0.056 0.000 1.202 244 D HN 0.173 nan 8.370 nan 0.000 0.453 245 V N 3.931 123.873 119.914 0.047 0.000 2.531 245 V HA 0.394 4.512 4.120 -0.002 0.000 0.301 245 V C -0.222 175.883 176.094 0.018 0.000 1.034 245 V CA -0.765 61.552 62.300 0.028 0.000 0.865 245 V CB 1.610 33.450 31.823 0.028 0.000 0.995 245 V HN 0.436 nan 8.190 nan 0.000 0.424 246 L N 4.521 125.750 121.223 0.010 0.000 2.296 246 L HA 0.717 5.055 4.340 -0.002 0.000 0.286 246 L C -0.132 176.739 176.870 0.003 0.000 1.023 246 L CA -0.102 54.743 54.840 0.009 0.000 0.812 246 L CB 1.507 43.571 42.059 0.010 0.000 1.223 246 L HN 0.690 nan 8.230 nan 0.000 0.421 247 E N 3.221 123.422 120.200 0.002 0.000 2.321 247 E HA 0.372 4.721 4.350 -0.002 0.000 0.278 247 E C -1.076 175.524 176.600 0.000 0.000 0.902 247 E CA -0.879 55.519 56.400 -0.004 0.000 0.758 247 E CB 1.996 31.686 29.700 -0.016 0.000 1.213 247 E HN 0.497 nan 8.360 nan 0.000 0.426 248 R N 0.959 121.463 120.500 0.007 0.000 2.643 248 R HA 0.192 4.531 4.340 -0.002 0.000 0.270 248 R C -0.035 176.258 176.300 -0.011 0.000 1.061 248 R CA -0.015 56.095 56.100 0.017 0.000 1.107 248 R CB 0.632 30.961 30.300 0.048 0.000 0.999 248 R HN 0.493 nan 8.270 nan 0.000 0.460 249 S N 3.054 118.733 115.700 -0.034 0.000 2.565 249 S HA 0.341 4.809 4.470 -0.002 0.000 0.274 249 S C -1.910 172.550 174.600 -0.234 0.000 1.309 249 S CA -1.311 56.827 58.200 -0.105 0.000 1.043 249 S CB 1.093 64.229 63.200 -0.107 0.000 0.939 249 S HN 0.428 nan 8.310 nan 0.000 0.504 250 P HA 0.515 nan 4.420 nan 0.000 0.278 250 P C -1.113 175.938 177.300 -0.416 0.000 1.266 250 P CA -0.435 62.556 63.100 -0.181 0.000 0.807 250 P CB 0.530 32.225 31.700 -0.008 0.000 1.094 251 H N -2.508 116.616 119.070 0.091 0.000 2.907 251 H HA 0.445 5.000 4.556 -0.002 0.000 0.361 251 H C 0.245 175.617 175.328 0.073 0.000 1.194 251 H CA -0.970 55.126 56.048 0.081 0.000 1.152 251 H CB 1.065 30.879 29.762 0.088 0.000 1.867 251 H HN 0.353 nan 8.280 nan 0.000 0.561 252 R N 0.745 121.355 120.500 0.183 0.000 2.738 252 R HA 0.281 4.620 4.340 -0.002 0.000 0.268 252 R C -2.582 173.785 176.300 0.112 0.000 1.062 252 R CA -1.447 54.715 56.100 0.102 0.000 1.158 252 R CB -0.300 30.033 30.300 0.055 0.000 1.046 252 R HN 0.254 nan 8.270 nan 0.000 0.493 253 P HA 0.096 nan 4.420 nan 0.000 0.270 253 P C -0.719 176.626 177.300 0.075 0.000 1.223 253 P CA -0.022 63.117 63.100 0.065 0.000 0.785 253 P CB 0.497 32.199 31.700 0.002 0.000 0.923 254 I N 1.729 122.370 120.570 0.118 0.000 2.436 254 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 254 I C -0.197 175.965 176.117 0.075 0.000 1.010 254 I CA -0.570 60.782 61.300 0.086 0.000 1.098 254 I CB 1.153 39.205 38.000 0.086 0.000 1.266 254 I HN 0.059 nan 8.210 nan 0.000 0.434 255 L N 5.794 127.037 121.223 0.033 0.000 2.331 255 L HA 0.568 4.907 4.340 -0.002 0.000 0.275 255 L C -0.427 176.467 176.870 0.039 0.000 1.022 255 L CA -0.594 54.262 54.840 0.028 0.000 0.812 255 L CB 1.866 43.918 42.059 -0.012 0.000 1.257 255 L HN 0.562 nan 8.230 nan 0.000 0.435 256 Q N 1.860 121.703 119.800 0.071 0.000 2.274 256 Q HA 0.549 4.888 4.340 -0.002 0.000 0.268 256 Q C -1.216 174.874 176.000 0.150 0.000 1.015 256 Q CA -0.566 55.288 55.803 0.084 0.000 0.775 256 Q CB 2.417 31.204 28.738 0.081 0.000 1.256 256 Q HN 0.780 nan 8.270 nan 0.000 0.442 257 A N 2.137 125.037 122.820 0.134 0.000 2.332 257 A HA 0.697 5.016 4.320 -0.002 0.000 0.258 257 A C 0.393 178.157 177.584 0.301 0.000 1.087 257 A CA 0.284 52.465 52.037 0.241 0.000 0.802 257 A CB 0.503 19.495 19.000 -0.013 0.000 1.042 257 A HN 0.753 nan 8.150 nan 0.000 0.489 258 G N -0.192 108.907 108.800 0.499 0.000 2.406 258 G HA2 0.402 4.361 3.960 -0.002 0.000 0.251 258 G HA3 0.402 4.361 3.960 -0.002 0.000 0.251 258 G C 0.939 176.007 174.900 0.280 0.000 1.271 258 G CA 0.067 45.394 45.100 0.378 0.000 0.859 258 G HN 1.315 nan 8.290 nan 0.000 0.540 259 L N 1.436 122.757 121.223 0.163 0.000 2.127 259 L HA 0.041 4.379 4.340 -0.002 0.000 0.211 259 L C -0.098 176.854 176.870 0.136 0.000 1.089 259 L CA 0.655 55.566 54.840 0.119 0.000 0.757 259 L CB -1.792 40.308 42.059 0.069 0.000 0.899 259 L HN 0.342 nan 8.230 nan 0.000 0.434 260 P HA -0.032 nan 4.420 nan 0.000 0.218 260 P C 0.745 178.200 177.300 0.259 0.000 1.148 260 P CA 1.358 64.564 63.100 0.177 0.000 0.822 260 P CB -0.175 31.619 31.700 0.158 0.000 0.784 261 A N 0.466 123.511 122.820 0.374 0.000 2.531 261 A HA 0.030 4.349 4.320 -0.002 0.000 0.236 261 A C 0.222 177.982 177.584 0.293 0.000 1.062 261 A CA 0.123 52.463 52.037 0.504 0.000 0.760 261 A CB -1.310 18.037 19.000 0.578 0.000 0.995 261 A HN 0.369 nan 8.150 nan 0.000 0.501 262 N N 0.694 119.611 118.700 0.362 0.000 2.473 262 N HA -0.151 4.588 4.740 -0.002 0.000 0.298 262 N C -0.509 175.199 175.510 0.329 0.000 1.390 262 N CA 1.019 54.293 53.050 0.374 0.000 0.659 262 N CB -0.435 38.195 38.487 0.238 0.000 0.968 262 N HN 0.853 nan 8.380 nan 0.000 0.508 263 Q N 0.398 120.430 119.800 0.386 0.000 2.496 263 Q HA 0.719 5.058 4.340 -0.002 0.000 0.286 263 Q C -0.615 175.505 176.000 0.201 0.000 1.103 263 Q CA -0.779 55.176 55.803 0.253 0.000 0.813 263 Q CB 2.519 31.376 28.738 0.198 0.000 1.444 263 Q HN 0.383 nan 8.270 nan 0.000 0.443 264 T N -0.516 114.109 114.554 0.119 0.000 2.912 264 T HA 0.839 5.188 4.350 -0.002 0.000 0.299 264 T C -1.956 172.774 174.700 0.049 0.000 1.052 264 T CA -0.301 61.855 62.100 0.093 0.000 0.996 264 T CB 1.486 70.399 68.868 0.076 0.000 1.070 264 T HN 0.670 nan 8.240 nan 0.000 0.465 265 A N 2.531 125.376 122.820 0.042 0.000 2.606 265 A HA 0.787 5.105 4.320 -0.002 0.000 0.293 265 A C -0.404 177.191 177.584 0.019 0.000 1.082 265 A CA -0.517 51.528 52.037 0.014 0.000 0.685 265 A CB 1.175 20.165 19.000 -0.015 0.000 1.284 265 A HN 1.526 nan 8.150 nan 0.000 0.408 266 V N -0.210 119.709 119.914 0.007 0.000 2.785 266 V HA 0.702 4.821 4.120 -0.002 0.000 0.300 266 V C 0.489 176.587 176.094 0.006 0.000 1.062 266 V CA -0.820 61.485 62.300 0.009 0.000 1.029 266 V CB 0.946 32.772 31.823 0.005 0.000 1.024 266 V HN 1.352 nan 8.190 nan 0.000 0.477 267 L N 4.562 125.791 121.223 0.010 0.000 2.615 267 L HA 0.439 4.778 4.340 -0.002 0.000 0.284 267 L C 1.331 178.201 176.870 -0.001 0.000 1.237 267 L CA 2.152 56.997 54.840 0.008 0.000 0.905 267 L CB -0.013 42.053 42.059 0.011 0.000 1.149 267 L HN 1.536 nan 8.230 nan 0.000 0.499 268 G N 2.122 110.919 108.800 -0.005 0.000 2.225 268 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.254 268 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.254 268 G C 0.317 175.204 174.900 -0.022 0.000 0.988 268 G CA 0.432 45.525 45.100 -0.012 0.000 0.625 268 G HN 1.202 nan 8.290 nan 0.000 0.527 269 S N 0.142 115.827 115.700 -0.025 0.000 2.669 269 S HA 0.635 5.104 4.470 -0.002 0.000 0.270 269 S C -0.559 174.006 174.600 -0.059 0.000 1.225 269 S CA -0.350 57.827 58.200 -0.038 0.000 0.991 269 S CB 1.921 65.100 63.200 -0.034 0.000 0.987 269 S HN 0.135 nan 8.310 nan 0.000 0.552 270 D N 0.695 121.051 120.400 -0.073 0.000 2.177 270 D HA 0.490 5.129 4.640 -0.002 0.000 0.247 270 D C -0.541 175.669 176.300 -0.150 0.000 1.063 270 D CA -0.318 53.618 54.000 -0.107 0.000 0.867 270 D CB 1.659 42.400 40.800 -0.098 0.000 1.168 270 D HN 0.511 nan 8.370 nan 0.000 0.445 271 V N 0.643 120.423 119.914 -0.224 0.000 2.604 271 V HA 0.554 4.673 4.120 -0.002 0.000 0.305 271 V C -0.966 174.836 176.094 -0.488 0.000 1.043 271 V CA -0.509 61.576 62.300 -0.359 0.000 0.888 271 V CB 1.985 33.552 31.823 -0.426 0.000 0.995 271 V HN 0.438 nan 8.190 nan 0.000 0.429 272 E N 5.008 124.893 120.200 -0.524 0.000 2.224 272 E HA 0.502 4.851 4.350 -0.002 0.000 0.265 272 E C -1.816 174.427 176.600 -0.595 0.000 0.878 272 E CA -0.416 55.672 56.400 -0.521 0.000 0.759 272 E CB 2.255 31.791 29.700 -0.274 0.000 1.164 272 E HN 0.693 nan 8.360 nan 0.000 0.414 273 F N 1.909 121.570 119.950 -0.483 0.000 2.422 273 F HA 0.353 4.879 4.527 -0.002 0.000 0.333 273 F C 0.637 176.192 175.800 -0.408 0.000 1.095 273 F CA -0.429 57.300 58.000 -0.452 0.000 1.038 273 F CB 1.078 39.531 39.000 -0.912 0.000 1.156 273 F HN 0.317 nan 8.300 nan 0.000 0.483 274 H N 1.108 120.314 119.070 0.226 0.000 2.572 274 H HA 0.518 5.073 4.556 -0.002 0.000 0.359 274 H C -1.168 174.423 175.328 0.438 0.000 1.134 274 H CA -0.631 55.604 56.048 0.311 0.000 1.187 274 H CB 2.332 32.229 29.762 0.225 0.000 1.597 274 H HN 0.700 nan 8.280 nan 0.000 0.524 275 c N 4.620 123.520 118.600 0.500 0.000 2.620 275 c HA 0.223 4.792 4.570 -0.002 0.000 0.356 275 c C -0.648 173.585 174.090 0.240 0.000 1.082 275 c CA -0.822 55.710 56.329 0.339 0.000 1.293 275 c CB 0.397 42.944 42.510 0.063 0.000 1.836 275 c HN 0.677 nan 8.230 nan 0.000 0.453 276 K N 4.492 125.017 120.400 0.209 0.000 2.258 276 K HA 0.579 4.898 4.320 -0.002 0.000 0.284 276 K C -0.922 175.748 176.600 0.116 0.000 1.051 276 K CA -0.068 56.318 56.287 0.165 0.000 0.923 276 K CB 1.369 33.963 32.500 0.156 0.000 1.046 276 K HN 0.652 nan 8.250 nan 0.000 0.474 277 V N 6.143 126.117 119.914 0.101 0.000 2.409 277 V HA 0.226 4.345 4.120 -0.002 0.000 0.291 277 V C -0.825 175.333 176.094 0.106 0.000 1.020 277 V CA -0.985 61.352 62.300 0.061 0.000 0.848 277 V CB 1.050 32.860 31.823 -0.022 0.000 0.990 277 V HN 0.628 nan 8.190 nan 0.000 0.430 278 Y N 3.764 124.072 120.300 0.014 0.000 2.331 278 Y HA 0.678 5.226 4.550 -0.002 0.000 0.338 278 Y C 0.160 176.070 175.900 0.017 0.000 0.992 278 Y CA 0.026 58.137 58.100 0.020 0.000 1.121 278 Y CB 1.753 40.223 38.460 0.016 0.000 1.184 278 Y HN 0.593 nan 8.280 nan 0.000 0.469 279 S N 4.629 120.037 115.700 -0.486 0.000 2.706 279 S HA 0.138 4.607 4.470 -0.002 0.000 0.270 279 S C -0.352 174.043 174.600 -0.342 0.000 1.163 279 S CA -0.697 57.353 58.200 -0.250 0.000 1.042 279 S CB 0.298 63.431 63.200 -0.111 0.000 1.079 279 S HN 0.878 nan 8.310 nan 0.000 0.474 280 D N 3.165 123.455 120.400 -0.184 0.000 2.363 280 D HA 0.230 4.869 4.640 -0.002 0.000 0.220 280 D C 0.544 176.824 176.300 -0.034 0.000 0.994 280 D CA 0.243 54.189 54.000 -0.089 0.000 0.890 280 D CB 0.140 41.009 40.800 0.115 0.000 0.906 280 D HN 0.507 nan 8.370 nan 0.000 0.530 281 A N -0.089 122.719 122.820 -0.020 0.000 2.374 281 A HA 0.435 4.754 4.320 -0.002 0.000 0.317 281 A C -0.388 177.187 177.584 -0.016 0.000 1.094 281 A CA -0.851 51.181 52.037 -0.008 0.000 0.765 281 A CB 1.138 20.163 19.000 0.041 0.000 1.268 281 A HN 0.100 nan 8.150 nan 0.000 0.438 282 Q N 2.197 121.987 119.800 -0.016 0.000 2.247 282 Q HA 0.216 4.554 4.340 -0.002 0.000 0.288 282 Q C -2.148 173.853 176.000 0.001 0.000 1.079 282 Q CA -0.908 54.887 55.803 -0.014 0.000 0.932 282 Q CB 0.414 29.146 28.738 -0.011 0.000 1.133 282 Q HN 0.497 nan 8.270 nan 0.000 0.377 283 P HA 0.126 nan 4.420 nan 0.000 0.290 283 P C -1.615 175.683 177.300 -0.004 0.000 1.283 283 P CA -0.404 62.683 63.100 -0.021 0.000 0.869 283 P CB 1.047 32.706 31.700 -0.069 0.000 1.100 284 H N 2.532 121.524 119.070 -0.129 0.000 2.594 284 H HA 0.448 5.002 4.556 -0.002 0.000 0.304 284 H C -0.602 174.555 175.328 -0.285 0.000 1.068 284 H CA -0.727 55.217 56.048 -0.174 0.000 1.308 284 H CB 0.267 29.963 29.762 -0.111 0.000 1.409 284 H HN 0.262 nan 8.280 nan 0.000 0.460 285 I N 5.183 125.509 120.570 -0.407 0.000 2.377 285 I HA 0.194 4.363 4.170 -0.002 0.000 0.293 285 I C -0.554 175.092 176.117 -0.785 0.000 0.987 285 I CA -0.407 60.463 61.300 -0.717 0.000 1.185 285 I CB 1.788 39.190 38.000 -0.996 0.000 1.341 285 I HN 0.572 nan 8.210 nan 0.000 0.455 286 Q N 4.772 124.176 119.800 -0.660 0.000 2.347 286 Q HA 0.371 4.709 4.340 -0.002 0.000 0.271 286 Q C -1.812 173.955 176.000 -0.389 0.000 1.064 286 Q CA -0.697 54.844 55.803 -0.436 0.000 0.800 286 Q CB 2.592 31.099 28.738 -0.385 0.000 1.304 286 Q HN 0.483 nan 8.270 nan 0.000 0.438 287 W N 3.491 124.716 121.300 -0.124 0.000 2.361 287 W HA 0.520 5.179 4.660 -0.002 0.000 0.309 287 W C -0.674 175.816 176.519 -0.048 0.000 1.122 287 W CA -0.272 57.037 57.345 -0.060 0.000 1.208 287 W CB 0.724 30.196 29.460 0.020 0.000 1.246 287 W HN 0.387 nan 8.180 nan 0.000 0.490 288 L N 3.098 124.412 121.223 0.151 0.000 2.279 288 L HA 0.685 5.024 4.340 -0.002 0.000 0.262 288 L C -0.406 176.434 176.870 -0.051 0.000 1.019 288 L CA -1.489 53.356 54.840 0.007 0.000 0.823 288 L CB 1.761 43.743 42.059 -0.128 0.000 1.358 288 L HN 0.108 nan 8.230 nan 0.000 0.432 289 K N -0.163 120.137 120.400 -0.167 0.000 2.507 289 K HA 0.384 4.702 4.320 -0.002 0.000 0.251 289 K C -1.149 175.290 176.600 -0.269 0.000 0.943 289 K CA -0.458 55.613 56.287 -0.360 0.000 0.794 289 K CB 0.904 33.188 32.500 -0.360 0.000 1.188 289 K HN 0.377 nan 8.250 nan 0.000 0.428 290 H N 2.696 121.634 119.070 -0.220 0.000 2.975 290 H HA 0.156 4.711 4.556 -0.002 0.000 0.303 290 H C 0.390 175.668 175.328 -0.083 0.000 1.023 290 H CA 0.223 56.204 56.048 -0.113 0.000 1.473 290 H CB 0.284 29.979 29.762 -0.111 0.000 1.498 290 H HN 0.510 nan 8.280 nan 0.000 0.549 291 V N 1.147 121.144 119.914 0.139 0.000 3.302 291 V HA 0.574 4.692 4.120 -0.002 0.000 0.304 291 V C 0.083 176.206 176.094 0.048 0.000 1.209 291 V CA -0.965 61.376 62.300 0.069 0.000 1.032 291 V CB 2.189 34.054 31.823 0.070 0.000 1.219 291 V HN 0.715 nan 8.190 nan 0.000 0.469 292 E N -0.817 119.370 120.200 -0.021 0.000 2.432 292 E HA 0.374 4.723 4.350 -0.002 0.000 0.272 292 E C -0.040 176.483 176.600 -0.129 0.000 0.937 292 E CA -0.289 56.076 56.400 -0.059 0.000 0.812 292 E CB 2.101 31.787 29.700 -0.022 0.000 1.377 292 E HN 0.659 nan 8.360 nan 0.000 0.399 293 V N 4.255 124.015 119.914 -0.256 0.000 2.343 293 V HA -0.041 4.077 4.120 -0.002 0.000 0.247 293 V C 0.153 176.155 176.094 -0.154 0.000 1.051 293 V CA 2.030 64.158 62.300 -0.286 0.000 1.036 293 V CB -0.044 31.480 31.823 -0.499 0.000 0.654 293 V HN 0.682 nan 8.190 nan 0.000 0.451 294 N N -0.992 117.638 118.700 -0.118 0.000 3.153 294 N HA 0.261 5.000 4.740 -0.002 0.000 0.208 294 N C 0.146 175.628 175.510 -0.046 0.000 1.462 294 N CA 0.588 53.598 53.050 -0.067 0.000 0.754 294 N CB 0.320 38.772 38.487 -0.058 0.000 1.558 294 N HN 0.534 nan 8.380 nan 0.000 0.605 295 G N 1.323 110.102 108.800 -0.035 0.000 2.187 295 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.261 295 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.261 295 G C 0.248 175.136 174.900 -0.019 0.000 1.000 295 G CA 0.728 45.816 45.100 -0.020 0.000 0.718 295 G HN 0.862 nan 8.290 nan 0.000 0.519 296 S N -0.313 115.366 115.700 -0.034 0.000 3.700 296 S HA 0.397 4.865 4.470 -0.002 0.000 0.192 296 S C 1.192 175.792 174.600 0.001 0.000 1.430 296 S CA 0.133 58.322 58.200 -0.019 0.000 0.999 296 S CB 0.056 63.225 63.200 -0.051 0.000 1.411 296 S HN 0.441 nan 8.310 nan 0.000 0.491 297 K N 2.211 122.612 120.400 0.000 0.000 2.632 297 K HA 0.230 4.549 4.320 -0.002 0.000 0.196 297 K C -0.008 176.580 176.600 -0.019 0.000 1.023 297 K CA 0.048 56.331 56.287 -0.008 0.000 1.098 297 K CB 0.028 32.523 32.500 -0.009 0.000 0.862 297 K HN 0.478 nan 8.250 nan 0.000 0.504 298 V N -2.274 117.652 119.914 0.021 0.000 3.304 298 V HA 0.557 4.675 4.120 -0.002 0.000 0.287 298 V C -1.715 174.428 176.094 0.080 0.000 1.640 298 V CA -0.540 61.777 62.300 0.028 0.000 1.051 298 V CB 1.881 33.705 31.823 0.002 0.000 1.175 298 V HN 0.102 nan 8.190 nan 0.000 0.475 299 G N 1.182 110.028 108.800 0.078 0.000 2.701 299 G HA2 0.653 4.612 3.960 -0.002 0.000 0.300 299 G HA3 0.653 4.612 3.960 -0.002 0.000 0.300 299 G C -3.057 171.875 174.900 0.054 0.000 1.410 299 G CA -1.413 43.748 45.100 0.102 0.000 1.014 299 G HN 0.558 nan 8.290 nan 0.000 0.509 300 P HA 0.018 nan 4.420 nan 0.000 0.131 300 P C -0.400 176.912 177.300 0.020 0.000 1.013 300 P CA 1.224 64.341 63.100 0.028 0.000 1.080 300 P CB 0.157 31.875 31.700 0.029 0.000 1.587 301 D N -0.560 119.848 120.400 0.013 0.000 5.010 301 D HA 0.079 4.718 4.640 -0.002 0.000 0.373 301 D C 1.098 177.397 176.300 -0.001 0.000 1.786 301 D CA 0.160 54.162 54.000 0.004 0.000 1.023 301 D CB -0.661 40.139 40.800 0.000 0.000 1.505 301 D HN -0.008 nan 8.370 nan 0.000 0.663 302 G N -1.066 107.729 108.800 -0.008 0.000 3.042 302 G HA2 0.288 4.247 3.960 -0.002 0.000 0.212 302 G HA3 0.288 4.247 3.960 -0.002 0.000 0.212 302 G C -0.092 174.800 174.900 -0.014 0.000 1.166 302 G CA 0.636 45.729 45.100 -0.012 0.000 0.767 302 G HN 0.262 nan 8.290 nan 0.000 0.546 303 T N 1.597 116.143 114.554 -0.014 0.000 3.318 303 T HA 0.292 4.641 4.350 -0.002 0.000 0.304 303 T C -3.012 171.681 174.700 -0.012 0.000 1.051 303 T CA -0.954 61.132 62.100 -0.023 0.000 1.546 303 T CB 2.127 70.974 68.868 -0.036 0.000 0.875 303 T HN -0.134 nan 8.240 nan 0.000 0.578 304 P HA 0.041 nan 4.420 nan 0.000 0.263 304 P C -0.579 176.754 177.300 0.055 0.000 1.175 304 P CA -0.124 62.956 63.100 -0.034 0.000 0.761 304 P CB 0.304 31.900 31.700 -0.174 0.000 0.794 305 Y N 3.213 123.521 120.300 0.013 0.000 2.346 305 Y HA 0.395 4.944 4.550 -0.002 0.000 0.330 305 Y C 0.353 176.322 175.900 0.115 0.000 1.178 305 Y CA 0.446 58.574 58.100 0.046 0.000 1.331 305 Y CB 0.809 39.281 38.460 0.019 0.000 1.253 305 Y HN 0.160 nan 8.280 nan 0.000 0.529 306 V N 5.081 125.071 119.914 0.127 0.000 2.932 306 V HA 0.571 4.690 4.120 -0.002 0.000 0.307 306 V C -0.911 175.225 176.094 0.069 0.000 1.147 306 V CA -0.017 62.340 62.300 0.094 0.000 0.951 306 V CB 2.297 34.106 31.823 -0.023 0.000 1.031 306 V HN 0.901 nan 8.190 nan 0.000 0.426 307 T N 3.139 117.734 114.554 0.067 0.000 2.932 307 T HA 0.771 5.120 4.350 -0.002 0.000 0.289 307 T C -0.851 173.865 174.700 0.027 0.000 1.039 307 T CA -0.656 61.481 62.100 0.061 0.000 1.024 307 T CB 1.740 70.661 68.868 0.087 0.000 1.090 307 T HN 0.796 nan 8.240 nan 0.000 0.496 308 V N 4.184 124.123 119.914 0.042 0.000 2.350 308 V HA 0.301 4.419 4.120 -0.002 0.000 0.276 308 V C 1.125 177.273 176.094 0.091 0.000 1.028 308 V CA -0.564 61.767 62.300 0.052 0.000 0.860 308 V CB 0.705 32.556 31.823 0.046 0.000 0.990 308 V HN 0.885 nan 8.190 nan 0.000 0.453 309 L N 2.920 124.220 121.223 0.128 0.000 2.202 309 L HA 0.293 4.631 4.340 -0.002 0.000 0.205 309 L C 0.987 177.961 176.870 0.173 0.000 1.083 309 L CA 0.913 55.840 54.840 0.146 0.000 0.790 309 L CB 0.011 42.175 42.059 0.175 0.000 0.942 309 L HN 0.515 nan 8.230 nan 0.000 0.452 310 K N -0.609 119.936 120.400 0.242 0.000 2.546 310 K HA 0.436 4.755 4.320 -0.002 0.000 0.264 310 K C -1.446 175.354 176.600 0.333 0.000 0.937 310 K CA -0.271 56.220 56.287 0.341 0.000 0.833 310 K CB 2.543 35.339 32.500 0.493 0.000 1.378 310 K HN -0.168 nan 8.250 nan 0.000 0.432 311 S N 2.883 118.835 115.700 0.420 0.000 2.566 311 S HA 0.754 5.223 4.470 -0.002 0.000 0.273 311 S C -2.174 172.763 174.600 0.562 0.000 1.157 311 S CA -0.640 57.754 58.200 0.323 0.000 0.938 311 S CB 0.444 63.814 63.200 0.284 0.000 1.087 311 S HN 0.611 nan 8.310 nan 0.000 0.474 312 W N 3.298 124.699 121.300 0.169 0.000 3.074 312 W HA 0.781 5.440 4.660 -0.001 0.000 0.332 312 W C -2.260 174.355 176.519 0.160 0.000 1.253 312 W CA -1.088 56.337 57.345 0.133 0.000 1.180 312 W CB 0.283 29.792 29.460 0.082 0.000 1.445 312 W HN 0.435 nan 8.180 nan 0.000 0.573 313 I N 2.878 123.590 120.570 0.237 0.000 2.312 313 I HA 0.276 4.445 4.170 -0.002 0.000 0.290 313 I C 0.573 176.808 176.117 0.197 0.000 1.008 313 I CA -0.163 61.200 61.300 0.105 0.000 1.226 313 I CB 1.385 39.406 38.000 0.035 0.000 1.371 313 I HN 0.483 nan 8.210 nan 0.000 0.468 314 S N 4.530 120.300 115.700 0.116 0.000 2.549 314 S HA 0.141 4.609 4.470 -0.002 0.000 0.279 314 S C 1.074 175.735 174.600 0.101 0.000 1.321 314 S CA -0.266 58.036 58.200 0.171 0.000 1.054 314 S CB 0.503 63.757 63.200 0.090 0.000 0.899 314 S HN 0.553 nan 8.310 nan 0.000 0.497 315 E N 2.235 122.498 120.200 0.106 0.000 2.474 315 E HA 0.183 4.532 4.350 -0.002 0.000 0.194 315 E C -0.111 176.509 176.600 0.032 0.000 1.041 315 E CA 0.214 56.648 56.400 0.057 0.000 0.874 315 E CB 0.514 30.246 29.700 0.054 0.000 0.914 315 E HN 0.474 nan 8.360 nan 0.000 0.498 316 S N -0.845 114.875 115.700 0.035 0.000 2.632 316 S HA 0.259 4.728 4.470 -0.002 0.000 0.289 316 S C 1.126 175.704 174.600 -0.037 0.000 1.115 316 S CA -0.694 57.510 58.200 0.006 0.000 0.889 316 S CB 2.375 65.591 63.200 0.027 0.000 1.116 316 S HN -0.173 nan 8.310 nan 0.000 0.486 317 V N 0.788 120.650 119.914 -0.087 0.000 2.515 317 V HA -0.035 4.083 4.120 -0.002 0.000 0.250 317 V C 0.690 176.635 176.094 -0.250 0.000 1.058 317 V CA 1.633 63.793 62.300 -0.234 0.000 1.064 317 V CB -0.389 31.262 31.823 -0.286 0.000 0.675 317 V HN 0.690 nan 8.190 nan 0.000 0.461 318 E N -0.554 119.611 120.200 -0.058 0.000 2.176 318 E HA 0.667 5.015 4.350 -0.002 0.000 0.267 318 E C -0.621 176.026 176.600 0.078 0.000 0.893 318 E CA -0.214 56.216 56.400 0.050 0.000 0.761 318 E CB 1.963 31.739 29.700 0.126 0.000 1.133 318 E HN 0.344 nan 8.360 nan 0.000 0.409 319 A N 3.592 126.476 122.820 0.107 0.000 2.393 319 A HA 0.369 4.688 4.320 -0.002 0.000 0.306 319 A C -1.049 176.647 177.584 0.188 0.000 1.050 319 A CA -0.809 51.326 52.037 0.163 0.000 0.724 319 A CB 1.216 20.343 19.000 0.211 0.000 1.248 319 A HN 0.566 nan 8.150 nan 0.000 0.424 320 D N 2.533 123.058 120.400 0.208 0.000 2.412 320 D HA 0.392 5.031 4.640 -0.002 0.000 0.224 320 D C -0.156 176.328 176.300 0.307 0.000 1.093 320 D CA 0.195 54.337 54.000 0.237 0.000 0.850 320 D CB 1.643 42.565 40.800 0.203 0.000 1.046 320 D HN 0.473 nan 8.370 nan 0.000 0.507 321 V N 1.081 121.230 119.914 0.392 0.000 2.472 321 V HA 0.656 4.774 4.120 -0.002 0.000 0.290 321 V C -0.202 176.246 176.094 0.590 0.000 1.037 321 V CA -0.761 61.912 62.300 0.623 0.000 0.908 321 V CB 1.948 34.158 31.823 0.645 0.000 0.985 321 V HN 0.314 nan 8.190 nan 0.000 0.454 322 R N 4.299 125.072 120.500 0.454 0.000 2.686 322 R HA 0.636 4.975 4.340 -0.002 0.000 0.286 322 R C -1.498 174.613 176.300 -0.315 0.000 0.969 322 R CA -0.857 55.241 56.100 -0.003 0.000 0.898 322 R CB 2.622 32.778 30.300 -0.240 0.000 1.183 322 R HN 0.735 nan 8.270 nan 0.000 0.456 323 L N 3.052 123.734 121.223 -0.902 0.000 2.319 323 L HA 0.472 4.810 4.340 -0.002 0.000 0.281 323 L C -0.620 175.873 176.870 -0.628 0.000 1.005 323 L CA -0.697 53.536 54.840 -1.012 0.000 0.828 323 L CB 1.456 42.490 42.059 -1.709 0.000 1.227 323 L HN 0.549 nan 8.230 nan 0.000 0.415 324 R N 5.539 125.785 120.500 -0.424 0.000 2.255 324 R HA 0.522 4.861 4.340 -0.002 0.000 0.326 324 R C -1.360 174.778 176.300 -0.271 0.000 0.986 324 R CA -0.543 55.358 56.100 -0.332 0.000 0.847 324 R CB 0.891 31.048 30.300 -0.238 0.000 1.111 324 R HN 0.625 nan 8.270 nan 0.000 0.452 325 L N 4.755 125.805 121.223 -0.287 0.000 2.272 325 L HA 0.482 4.821 4.340 -0.002 0.000 0.284 325 L C 0.089 176.868 176.870 -0.152 0.000 1.045 325 L CA -0.728 53.992 54.840 -0.200 0.000 0.842 325 L CB 1.510 43.432 42.059 -0.228 0.000 1.224 325 L HN 0.699 nan 8.230 nan 0.000 0.430 326 A N 2.751 125.507 122.820 -0.106 0.000 2.327 326 A HA 0.372 4.691 4.320 -0.002 0.000 0.283 326 A C 0.739 178.290 177.584 -0.055 0.000 1.127 326 A CA -0.281 51.707 52.037 -0.082 0.000 0.810 326 A CB 0.375 19.334 19.000 -0.069 0.000 1.066 326 A HN 0.848 nan 8.150 nan 0.000 0.492 327 N N 0.056 118.726 118.700 -0.049 0.000 2.714 327 N HA -0.152 4.586 4.740 -0.002 0.000 0.253 327 N C -0.127 175.372 175.510 -0.020 0.000 1.024 327 N CA 0.843 53.875 53.050 -0.031 0.000 0.726 327 N CB -1.833 36.640 38.487 -0.024 0.000 0.908 327 N HN 1.333 nan 8.380 nan 0.000 0.542 328 V N -0.860 119.040 119.914 -0.023 0.000 2.763 328 V HA 0.532 4.651 4.120 -0.002 0.000 0.306 328 V C 1.072 177.174 176.094 0.013 0.000 1.059 328 V CA 0.051 62.348 62.300 -0.004 0.000 1.138 328 V CB 1.193 33.012 31.823 -0.007 0.000 0.940 328 V HN 0.526 nan 8.190 nan 0.000 0.489 329 S N 2.179 117.896 115.700 0.028 0.000 2.759 329 S HA 0.498 4.966 4.470 -0.002 0.000 0.310 329 S C 0.676 175.306 174.600 0.051 0.000 1.123 329 S CA -0.515 57.705 58.200 0.033 0.000 0.959 329 S CB 1.565 64.783 63.200 0.030 0.000 1.172 329 S HN 0.756 nan 8.310 nan 0.000 0.539 330 E N 0.821 121.049 120.200 0.048 0.000 2.070 330 E HA -0.256 4.092 4.350 -0.002 0.000 0.197 330 E C 2.120 178.764 176.600 0.072 0.000 1.004 330 E CA 1.273 57.708 56.400 0.058 0.000 0.805 330 E CB -0.320 29.408 29.700 0.046 0.000 0.744 330 E HN 0.661 nan 8.360 nan 0.000 0.451 331 R N 1.203 121.741 120.500 0.062 0.000 2.165 331 R HA -0.247 4.092 4.340 -0.002 0.000 0.254 331 R C 1.349 177.709 176.300 0.099 0.000 1.153 331 R CA 2.241 58.381 56.100 0.067 0.000 0.971 331 R CB -0.255 30.077 30.300 0.053 0.000 0.878 331 R HN 0.138 nan 8.270 nan 0.000 0.449 332 D N -0.092 120.380 120.400 0.120 0.000 2.347 332 D HA 0.009 4.648 4.640 -0.002 0.000 0.215 332 D C 0.644 177.114 176.300 0.283 0.000 0.976 332 D CA 0.993 55.109 54.000 0.193 0.000 0.884 332 D CB -0.215 40.671 40.800 0.143 0.000 0.915 332 D HN 0.435 nan 8.370 nan 0.000 0.526 333 G N -0.252 108.677 108.800 0.215 0.000 2.491 333 G HA2 0.414 4.372 3.960 -0.002 0.000 0.238 333 G HA3 0.414 4.372 3.960 -0.002 0.000 0.238 333 G C 0.522 175.570 174.900 0.247 0.000 1.277 333 G CA 0.484 45.736 45.100 0.255 0.000 0.851 333 G HN 0.354 nan 8.290 nan 0.000 0.573 334 G N 0.240 109.227 108.800 0.312 0.000 2.350 334 G HA2 0.290 4.249 3.960 -0.002 0.000 0.282 334 G HA3 0.290 4.249 3.960 -0.002 0.000 0.282 334 G C -1.130 173.807 174.900 0.062 0.000 1.314 334 G CA -0.358 44.844 45.100 0.169 0.000 0.915 334 G HN 0.810 nan 8.290 nan 0.000 0.499 335 E N -0.426 119.623 120.200 -0.252 0.000 2.175 335 E HA 0.643 4.991 4.350 -0.002 0.000 0.278 335 E C -1.305 174.943 176.600 -0.587 0.000 0.969 335 E CA -0.644 55.385 56.400 -0.618 0.000 0.796 335 E CB 0.893 30.203 29.700 -0.651 0.000 1.104 335 E HN 0.402 nan 8.360 nan 0.000 0.395 336 Y N 2.905 122.968 120.300 -0.395 0.000 2.468 336 Y HA 0.460 5.009 4.550 -0.002 0.000 0.342 336 Y C -0.591 175.226 175.900 -0.139 0.000 1.021 336 Y CA -0.931 57.022 58.100 -0.244 0.000 1.079 336 Y CB 1.400 39.675 38.460 -0.308 0.000 1.226 336 Y HN 0.424 nan 8.280 nan 0.000 0.460 337 L N 2.435 123.693 121.223 0.059 0.000 2.362 337 L HA 0.448 4.786 4.340 -0.002 0.000 0.275 337 L C -0.890 175.931 176.870 -0.081 0.000 0.998 337 L CA -0.558 54.279 54.840 -0.006 0.000 0.820 337 L CB 1.751 43.694 42.059 -0.193 0.000 1.270 337 L HN 0.770 nan 8.230 nan 0.000 0.415 338 c N 5.210 123.653 118.600 -0.262 0.000 2.303 338 c HA 0.577 5.146 4.570 -0.002 0.000 0.341 338 c C 0.258 174.089 174.090 -0.432 0.000 1.244 338 c CA -0.508 55.349 56.329 -0.786 0.000 1.765 338 c CB -0.480 41.474 42.510 -0.926 0.000 2.379 338 c HN 0.836 nan 8.230 nan 0.000 0.530 339 R N 4.247 124.475 120.500 -0.454 0.000 2.637 339 R HA 0.734 5.073 4.340 -0.002 0.000 0.291 339 R C -1.015 175.066 176.300 -0.365 0.000 0.963 339 R CA -0.253 55.648 56.100 -0.332 0.000 0.901 339 R CB 1.764 31.896 30.300 -0.279 0.000 1.160 339 R HN 0.831 nan 8.270 nan 0.000 0.457 340 A N 2.063 124.724 122.820 -0.265 0.000 2.353 340 A HA 0.415 4.734 4.320 -0.002 0.000 0.299 340 A C -0.756 176.734 177.584 -0.157 0.000 1.089 340 A CA -0.615 51.282 52.037 -0.234 0.000 0.736 340 A CB 1.561 20.451 19.000 -0.183 0.000 1.195 340 A HN 0.693 nan 8.150 nan 0.000 0.447 341 T N 0.704 115.174 114.554 -0.140 0.000 2.812 341 T HA 0.652 5.000 4.350 -0.002 0.000 0.282 341 T C -0.401 174.291 174.700 -0.014 0.000 0.990 341 T CA -0.673 61.383 62.100 -0.072 0.000 0.960 341 T CB 0.908 69.732 68.868 -0.073 0.000 0.948 341 T HN 0.916 nan 8.240 nan 0.000 0.438 342 N N 2.580 121.283 118.700 0.006 0.000 2.815 342 N HA 0.367 5.106 4.740 -0.002 0.000 0.315 342 N C 0.557 176.120 175.510 0.088 0.000 1.320 342 N CA -1.624 51.460 53.050 0.057 0.000 0.846 342 N CB 0.044 38.567 38.487 0.059 0.000 1.344 342 N HN 0.424 nan 8.380 nan 0.000 0.593 343 F N 0.182 120.123 119.950 -0.015 0.000 2.115 343 F HA -0.094 4.432 4.527 -0.002 0.000 0.300 343 F C 1.523 177.314 175.800 -0.014 0.000 1.092 343 F CA 1.597 59.589 58.000 -0.014 0.000 1.245 343 F CB -0.024 38.965 39.000 -0.017 0.000 0.995 343 F HN 0.387 nan 8.300 nan 0.000 0.481 344 I N -0.606 119.952 120.570 -0.019 0.000 2.480 344 I HA 0.167 4.336 4.170 -0.002 0.000 0.251 344 I C 1.480 177.534 176.117 -0.105 0.000 1.124 344 I CA 1.383 62.619 61.300 -0.108 0.000 1.444 344 I CB -1.407 36.615 38.000 0.037 0.000 1.098 344 I HN 0.343 nan 8.210 nan 0.000 0.428 345 G N -0.155 108.614 108.800 -0.053 0.000 2.392 345 G HA2 0.403 4.362 3.960 -0.002 0.000 0.260 345 G HA3 0.403 4.362 3.960 -0.002 0.000 0.260 345 G C -1.700 173.177 174.900 -0.039 0.000 1.226 345 G CA -0.315 44.752 45.100 -0.054 0.000 0.913 345 G HN -0.176 nan 8.290 nan 0.000 0.483 346 V N 0.176 120.063 119.914 -0.044 0.000 2.789 346 V HA 0.869 4.988 4.120 -0.002 0.000 0.311 346 V C 0.216 176.279 176.094 -0.052 0.000 1.073 346 V CA -0.039 62.226 62.300 -0.058 0.000 0.921 346 V CB 1.310 33.090 31.823 -0.072 0.000 1.009 346 V HN 1.799 nan 8.190 nan 0.000 0.426 347 A N 3.551 126.331 122.820 -0.066 0.000 2.454 347 A HA 1.016 5.335 4.320 -0.002 0.000 0.302 347 A C -0.791 176.736 177.584 -0.095 0.000 1.079 347 A CA -0.584 51.416 52.037 -0.062 0.000 0.731 347 A CB 1.877 20.853 19.000 -0.041 0.000 1.299 347 A HN 1.011 nan 8.150 nan 0.000 0.413 348 E N 0.655 120.803 120.200 -0.088 0.000 2.392 348 E HA 0.629 4.978 4.350 -0.002 0.000 0.279 348 E C -1.668 174.876 176.600 -0.094 0.000 0.964 348 E CA -1.128 55.206 56.400 -0.110 0.000 0.777 348 E CB 1.774 31.403 29.700 -0.119 0.000 1.249 348 E HN 0.400 nan 8.360 nan 0.000 0.449 349 K N 0.757 121.099 120.400 -0.098 0.000 2.371 349 K HA 0.697 5.015 4.320 -0.002 0.000 0.251 349 K C -1.050 175.447 176.600 -0.172 0.000 0.934 349 K CA -1.038 55.157 56.287 -0.152 0.000 0.798 349 K CB 2.366 34.743 32.500 -0.204 0.000 1.204 349 K HN 0.634 nan 8.250 nan 0.000 0.427 350 A N 2.556 125.208 122.820 -0.281 0.000 2.303 350 A HA 0.805 5.124 4.320 -0.002 0.000 0.317 350 A C -1.065 176.234 177.584 -0.475 0.000 1.149 350 A CA -0.466 51.405 52.037 -0.277 0.000 0.822 350 A CB 0.143 18.967 19.000 -0.294 0.000 1.131 350 A HN 0.594 nan 8.150 nan 0.000 0.493 351 F N 0.817 120.611 119.950 -0.260 0.000 2.561 351 F HA 0.427 4.953 4.527 -0.002 0.000 0.313 351 F C -0.418 175.248 175.800 -0.224 0.000 1.126 351 F CA -0.522 57.337 58.000 -0.234 0.000 0.918 351 F CB 1.605 40.169 39.000 -0.727 0.000 1.199 351 F HN 0.565 nan 8.300 nan 0.000 0.444 352 W N 4.438 125.872 121.300 0.223 0.000 2.520 352 W HA 0.615 5.274 4.660 -0.002 0.000 0.323 352 W C -1.292 175.463 176.519 0.393 0.000 1.062 352 W CA -0.859 56.648 57.345 0.271 0.000 1.215 352 W CB 2.169 31.739 29.460 0.184 0.000 1.340 352 W HN 0.269 nan 8.180 nan 0.000 0.516 353 L N 2.912 124.523 121.223 0.647 0.000 2.365 353 L HA 0.530 4.868 4.340 -0.002 0.000 0.273 353 L C -0.577 176.531 176.870 0.396 0.000 1.000 353 L CA -0.223 54.922 54.840 0.508 0.000 0.819 353 L CB 2.067 44.416 42.059 0.484 0.000 1.284 353 L HN 0.204 nan 8.230 nan 0.000 0.418 354 S N 2.927 118.789 115.700 0.271 0.000 2.647 354 S HA 0.791 5.260 4.470 -0.002 0.000 0.300 354 S C -0.676 174.005 174.600 0.135 0.000 1.129 354 S CA -0.467 57.848 58.200 0.193 0.000 1.029 354 S CB 1.093 64.383 63.200 0.150 0.000 1.007 354 S HN 0.453 nan 8.310 nan 0.000 0.484 355 V N 0.000 119.984 119.914 0.117 0.000 2.409 355 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 355 V CA 0.000 62.348 62.300 0.080 0.000 1.235 355 V CB 0.000 31.869 31.823 0.077 0.000 1.184 355 V HN 0.000 nan 8.190 nan 0.000 0.556