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 1s55_1_A DATA FIRST_RESID 161 DATA SEQUENCE AQPFAHLTIN AASIPSGSHK VTLSSWYHDR GWAKISNMTL SNGKLRVNQD DATA SEQUENCE GFYYLYANIC FRHHETSGSV PTDYLQLMVY VVKTSIKIPS SHNLMKGGST DATA SEQUENCE KNWSGNSEFH FYSINVGGFF KLRAGEEISI QVSNPSLLDP DQDATYFGAF DATA SEQUENCE KVQDID 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 161 A HA 0.000 nan 4.320 nan 0.000 0.244 161 A C 0.000 177.645 177.584 0.101 0.000 1.274 161 A CA 0.000 52.091 52.037 0.089 0.000 0.836 161 A CB 0.000 19.034 19.000 0.056 0.000 0.831 162 Q N 0.844 120.727 119.800 0.139 0.000 2.315 162 Q HA 0.139 4.480 4.340 0.002 0.000 0.289 162 Q C -2.344 173.781 176.000 0.207 0.000 1.044 162 Q CA -0.438 55.457 55.803 0.153 0.000 0.920 162 Q CB 0.313 29.153 28.738 0.170 0.000 1.214 162 Q HN 0.381 nan 8.270 nan 0.000 0.392 163 P HA 0.120 nan 4.420 nan 0.000 0.271 163 P C -0.931 176.570 177.300 0.336 0.000 1.216 163 P CA 0.171 63.356 63.100 0.142 0.000 0.776 163 P CB 0.387 32.228 31.700 0.235 0.000 0.881 164 F N -0.274 119.814 119.950 0.229 0.000 2.807 164 F HA 0.834 5.362 4.527 0.002 0.000 0.316 164 F C -2.009 173.895 175.800 0.174 0.000 1.162 164 F CA -1.584 56.575 58.000 0.264 0.000 0.910 164 F CB 0.539 39.691 39.000 0.253 0.000 1.314 164 F HN 0.487 nan 8.300 nan 0.000 0.454 165 A N 0.981 124.134 122.820 0.555 0.000 2.582 165 A HA 0.619 4.940 4.320 0.002 0.000 0.297 165 A C -2.538 175.215 177.584 0.282 0.000 1.059 165 A CA -0.482 51.741 52.037 0.310 0.000 0.705 165 A CB 1.018 20.013 19.000 -0.008 0.000 1.279 165 A HN 1.513 nan 8.150 nan 0.000 0.404 166 H N 1.541 120.697 119.070 0.144 0.000 3.078 166 H HA 0.675 5.232 4.556 0.002 0.000 0.319 166 H C -1.629 173.724 175.328 0.041 0.000 0.995 166 H CA -0.351 55.758 56.048 0.102 0.000 1.417 166 H CB 0.712 30.591 29.762 0.196 0.000 1.598 166 H HN 0.585 nan 8.280 nan 0.000 0.515 167 L N 4.587 125.557 121.223 -0.421 0.000 2.329 167 L HA 0.522 4.863 4.340 0.002 0.000 0.279 167 L C 0.123 177.049 176.870 0.093 0.000 1.014 167 L CA -0.917 53.792 54.840 -0.218 0.000 0.814 167 L CB 1.981 43.679 42.059 -0.601 0.000 1.257 167 L HN 0.693 nan 8.230 nan 0.000 0.424 168 T N -0.344 114.456 114.554 0.409 0.000 2.888 168 T HA 0.536 4.887 4.350 0.002 0.000 0.284 168 T C -0.268 174.781 174.700 0.582 0.000 1.017 168 T CA -0.739 61.694 62.100 0.554 0.000 1.022 168 T CB 2.127 71.253 68.868 0.430 0.000 1.013 168 T HN 0.314 nan 8.240 nan 0.000 0.465 169 I N 2.680 123.443 120.570 0.322 0.000 2.752 169 I HA 0.218 4.389 4.170 0.002 0.000 0.287 169 I C 0.275 176.214 176.117 -0.297 0.000 1.188 169 I CA 0.006 61.129 61.300 -0.295 0.000 1.427 169 I CB 0.346 38.129 38.000 -0.362 0.000 1.365 169 I HN 0.779 nan 8.210 nan 0.000 0.585 170 N N 6.417 124.763 118.700 -0.590 0.000 2.546 170 N HA 0.314 5.055 4.740 0.002 0.000 0.238 170 N C 0.561 175.872 175.510 -0.332 0.000 0.984 170 N CA 0.283 52.924 53.050 -0.683 0.000 0.935 170 N CB 1.315 39.266 38.487 -0.893 0.000 1.122 170 N HN 0.779 nan 8.380 nan 0.000 0.510 171 A N 4.445 127.176 122.820 -0.148 0.000 1.884 171 A HA -0.210 4.111 4.320 0.002 0.000 0.219 171 A C 2.184 179.721 177.584 -0.078 0.000 1.197 171 A CA 2.330 54.318 52.037 -0.081 0.000 0.637 171 A CB -1.188 17.814 19.000 0.003 0.000 0.827 171 A HN 0.797 nan 8.150 nan 0.000 0.450 172 A N -0.703 122.086 122.820 -0.051 0.000 1.887 172 A HA -0.198 4.123 4.320 0.002 0.000 0.225 172 A C 1.586 179.135 177.584 -0.058 0.000 1.464 172 A CA 2.210 54.226 52.037 -0.035 0.000 0.717 172 A CB -1.291 17.697 19.000 -0.020 0.000 0.848 172 A HN 0.696 nan 8.150 nan 0.000 0.477 173 S N -0.277 115.365 115.700 -0.098 0.000 2.404 173 S HA 0.638 5.109 4.470 0.002 0.000 0.309 173 S C -0.532 173.993 174.600 -0.125 0.000 1.076 173 S CA -0.030 58.112 58.200 -0.096 0.000 1.095 173 S CB 0.157 63.298 63.200 -0.097 0.000 0.972 173 S HN 0.355 nan 8.310 nan 0.000 0.484 174 I N 3.861 124.378 120.570 -0.089 0.000 2.611 174 I HA 0.254 4.425 4.170 0.002 0.000 0.287 174 I C -2.587 173.502 176.117 -0.047 0.000 1.184 174 I CA -2.071 59.177 61.300 -0.088 0.000 1.054 174 I CB 2.195 40.143 38.000 -0.087 0.000 1.257 174 I HN 0.321 nan 8.210 nan 0.000 0.435 175 P HA -0.013 nan 4.420 nan 0.000 0.258 175 P C 0.504 177.803 177.300 -0.001 0.000 1.172 175 P CA 0.398 63.484 63.100 -0.023 0.000 0.762 175 P CB 0.706 32.394 31.700 -0.022 0.000 0.764 176 S N 1.987 117.687 115.700 0.000 0.000 2.575 176 S HA 0.164 4.635 4.470 0.002 0.000 0.215 176 S C 1.147 175.762 174.600 0.025 0.000 0.966 176 S CA 0.249 58.460 58.200 0.019 0.000 0.911 176 S CB -0.428 62.782 63.200 0.016 0.000 0.780 176 S HN 0.622 nan 8.310 nan 0.000 0.514 177 G N 0.853 109.661 108.800 0.012 0.000 2.529 177 G HA2 0.264 4.225 3.960 0.002 0.000 0.277 177 G HA3 0.264 4.225 3.960 0.002 0.000 0.277 177 G C 0.670 175.621 174.900 0.084 0.000 1.383 177 G CA 0.273 45.389 45.100 0.026 0.000 1.050 177 G HN 0.556 nan 8.290 nan 0.000 0.526 178 S N -1.871 113.939 115.700 0.183 0.000 2.603 178 S HA 0.239 4.710 4.470 0.002 0.000 0.232 178 S C 0.206 174.905 174.600 0.166 0.000 1.016 178 S CA -0.367 57.920 58.200 0.145 0.000 0.976 178 S CB -0.007 63.243 63.200 0.083 0.000 0.921 178 S HN 0.505 nan 8.310 nan 0.000 0.516 179 H N 2.561 121.616 119.070 -0.025 0.000 2.508 179 H HA 0.505 5.062 4.556 0.002 0.000 0.358 179 H C 0.174 175.489 175.328 -0.022 0.000 1.212 179 H CA -0.737 55.293 56.048 -0.030 0.000 1.356 179 H CB 0.530 30.272 29.762 -0.033 0.000 1.525 179 H HN 0.233 nan 8.280 nan 0.000 0.578 180 K N 1.504 121.953 120.400 0.080 0.000 2.401 180 K HA 0.355 4.676 4.320 0.002 0.000 0.278 180 K C -0.572 176.052 176.600 0.040 0.000 1.018 180 K CA -0.272 56.042 56.287 0.045 0.000 0.981 180 K CB 0.233 32.725 32.500 -0.013 0.000 0.933 180 K HN 0.466 nan 8.250 nan 0.000 0.477 181 V N -0.247 119.688 119.914 0.035 0.000 3.181 181 V HA 0.451 4.572 4.120 0.002 0.000 0.308 181 V C -0.699 175.399 176.094 0.005 0.000 1.214 181 V CA -0.985 61.320 62.300 0.009 0.000 1.053 181 V CB 1.794 33.621 31.823 0.007 0.000 1.069 181 V HN 0.741 nan 8.190 nan 0.000 0.441 182 T N 3.340 117.889 114.554 -0.009 0.000 2.771 182 T HA 0.573 4.925 4.350 0.002 0.000 0.291 182 T C -0.057 174.653 174.700 0.016 0.000 0.954 182 T CA -0.145 61.955 62.100 -0.000 0.000 1.045 182 T CB 0.439 69.298 68.868 -0.015 0.000 0.917 182 T HN 0.604 nan 8.240 nan 0.000 0.484 183 L N 3.503 124.757 121.223 0.052 0.000 2.360 183 L HA 0.240 4.581 4.340 0.002 0.000 0.276 183 L C 1.232 178.163 176.870 0.102 0.000 1.121 183 L CA -0.246 54.601 54.840 0.011 0.000 0.845 183 L CB 0.755 42.806 42.059 -0.012 0.000 1.143 183 L HN 0.768 nan 8.230 nan 0.000 0.452 184 S N -0.877 114.814 115.700 -0.015 0.000 2.650 184 S HA 0.210 4.681 4.470 0.002 0.000 0.240 184 S C 0.294 174.903 174.600 0.015 0.000 1.007 184 S CA -0.528 57.708 58.200 0.060 0.000 0.984 184 S CB 0.455 63.669 63.200 0.023 0.000 0.910 184 S HN 0.458 nan 8.310 nan 0.000 0.509 185 S N 1.807 117.385 115.700 -0.203 0.000 2.718 185 S HA 0.585 5.057 4.470 0.002 0.000 0.294 185 S C -1.488 172.826 174.600 -0.476 0.000 1.157 185 S CA -0.681 57.373 58.200 -0.244 0.000 1.121 185 S CB 0.306 63.347 63.200 -0.266 0.000 1.015 185 S HN 0.563 nan 8.310 nan 0.000 0.479 186 W N 1.358 122.607 121.300 -0.085 0.000 2.962 186 W HA 0.581 5.242 4.660 0.002 0.000 0.341 186 W C -0.806 175.678 176.519 -0.059 0.000 1.155 186 W CA -0.951 56.351 57.345 -0.073 0.000 1.165 186 W CB 0.836 30.353 29.460 0.096 0.000 1.435 186 W HN 0.496 nan 8.180 nan 0.000 0.546 187 Y N 1.974 122.486 120.300 0.354 0.000 2.352 187 Y HA 0.191 4.742 4.550 0.002 0.000 0.326 187 Y C 1.470 177.518 175.900 0.247 0.000 1.166 187 Y CA -0.390 57.849 58.100 0.232 0.000 1.182 187 Y CB 1.198 39.730 38.460 0.120 0.000 1.216 187 Y HN 0.546 nan 8.280 nan 0.000 0.474 188 H N -0.182 119.059 119.070 0.286 0.000 3.540 188 H HA 0.150 4.707 4.556 0.002 0.000 0.259 188 H C -0.703 174.714 175.328 0.149 0.000 1.197 188 H CA 0.019 56.171 56.048 0.173 0.000 1.136 188 H CB 0.412 30.240 29.762 0.110 0.000 1.605 188 H HN 0.763 nan 8.280 nan 0.000 0.657 189 D N 0.916 121.053 120.400 -0.438 0.000 2.760 189 D HA 0.163 4.804 4.640 0.002 0.000 0.314 189 D C 0.318 176.497 176.300 -0.202 0.000 1.464 189 D CA -0.379 53.387 54.000 -0.389 0.000 0.797 189 D CB 0.594 41.018 40.800 -0.626 0.000 1.149 189 D HN 0.577 nan 8.370 nan 0.000 0.455 190 R N -1.897 118.517 120.500 -0.143 0.000 2.687 190 R HA 0.516 4.858 4.340 0.002 0.000 0.265 190 R C 0.379 176.582 176.300 -0.162 0.000 1.048 190 R CA -0.450 55.538 56.100 -0.185 0.000 0.884 190 R CB 0.471 30.573 30.300 -0.329 0.000 1.258 190 R HN 0.054 nan 8.270 nan 0.000 0.469 191 G N 1.600 110.264 108.800 -0.226 0.000 2.574 191 G HA2 -0.361 3.600 3.960 0.002 0.000 0.286 191 G HA3 -0.361 3.600 3.960 0.002 0.000 0.286 191 G C 0.148 174.987 174.900 -0.101 0.000 1.212 191 G CA 0.477 45.333 45.100 -0.408 0.000 0.979 191 G HN 0.824 nan 8.290 nan 0.000 0.557 192 W N 1.510 122.859 121.300 0.082 0.000 2.800 192 W HA 0.509 5.170 4.660 0.002 0.000 0.249 192 W C 1.973 178.635 176.519 0.239 0.000 1.294 192 W CA -0.219 57.194 57.345 0.114 0.000 1.402 192 W CB -0.062 29.466 29.460 0.113 0.000 1.126 192 W HN 0.776 nan 8.180 nan 0.000 0.652 193 A N 2.632 125.685 122.820 0.388 0.000 2.511 193 A HA 0.347 4.668 4.320 0.002 0.000 0.242 193 A C 0.327 178.074 177.584 0.273 0.000 1.069 193 A CA 0.403 52.633 52.037 0.321 0.000 0.763 193 A CB -0.057 19.088 19.000 0.243 0.000 1.001 193 A HN 0.357 nan 8.150 nan 0.000 0.498 194 K N 1.216 121.802 120.400 0.311 0.000 2.642 194 K HA 0.746 5.067 4.320 0.002 0.000 0.290 194 K C -1.596 175.207 176.600 0.338 0.000 1.006 194 K CA -0.888 55.594 56.287 0.325 0.000 0.869 194 K CB 1.354 34.097 32.500 0.405 0.000 1.499 194 K HN 0.505 nan 8.250 nan 0.000 0.403 195 I N 0.776 121.485 120.570 0.231 0.000 2.842 195 I HA 0.488 4.659 4.170 0.002 0.000 0.297 195 I C -1.869 174.063 176.117 -0.309 0.000 1.380 195 I CA 0.014 61.312 61.300 -0.003 0.000 1.018 195 I CB 2.413 40.449 38.000 0.059 0.000 1.311 195 I HN 0.857 nan 8.210 nan 0.000 0.439 196 S N 6.480 121.781 115.700 -0.666 0.000 2.689 196 S HA 0.482 4.953 4.470 0.002 0.000 0.274 196 S C -0.425 173.941 174.600 -0.390 0.000 1.176 196 S CA -0.331 57.480 58.200 -0.648 0.000 1.014 196 S CB 0.497 62.966 63.200 -1.218 0.000 1.071 196 S HN 0.722 nan 8.310 nan 0.000 0.478 197 N N 2.061 120.648 118.700 -0.188 0.000 2.747 197 N HA -0.137 4.604 4.740 0.002 0.000 0.249 197 N C -0.761 174.713 175.510 -0.059 0.000 1.107 197 N CA 1.621 54.618 53.050 -0.089 0.000 0.707 197 N CB -1.366 37.091 38.487 -0.049 0.000 1.054 197 N HN 0.762 nan 8.380 nan 0.000 0.555 198 M N -0.927 118.619 119.600 -0.090 0.000 2.622 198 M HA 0.325 4.806 4.480 0.002 0.000 0.276 198 M C -0.581 175.664 176.300 -0.091 0.000 1.265 198 M CA -0.461 54.792 55.300 -0.078 0.000 0.850 198 M CB 2.596 35.148 32.600 -0.081 0.000 1.720 198 M HN -0.165 nan 8.290 nan 0.000 0.465 199 T N 2.175 116.674 114.554 -0.091 0.000 2.881 199 T HA 0.513 4.864 4.350 0.002 0.000 0.291 199 T C -1.286 173.353 174.700 -0.101 0.000 0.990 199 T CA -0.539 61.502 62.100 -0.098 0.000 0.976 199 T CB 1.496 70.318 68.868 -0.076 0.000 0.970 199 T HN 0.466 nan 8.240 nan 0.000 0.438 200 L N 4.560 125.704 121.223 -0.132 0.000 2.260 200 L HA 0.650 4.991 4.340 0.002 0.000 0.289 200 L C -0.197 176.632 176.870 -0.068 0.000 1.057 200 L CA 0.121 54.903 54.840 -0.096 0.000 0.811 200 L CB 0.297 42.288 42.059 -0.114 0.000 1.184 200 L HN 0.713 nan 8.230 nan 0.000 0.429 201 S N 3.266 118.952 115.700 -0.023 0.000 2.672 201 S HA 0.497 4.968 4.470 0.002 0.000 0.291 201 S C -0.272 174.340 174.600 0.019 0.000 1.145 201 S CA -0.874 57.319 58.200 -0.011 0.000 1.013 201 S CB 1.101 64.287 63.200 -0.025 0.000 1.017 201 S HN 0.641 nan 8.310 nan 0.000 0.487 202 N N 1.625 120.345 118.700 0.032 0.000 2.727 202 N HA -0.200 4.541 4.740 0.002 0.000 0.249 202 N C 1.044 176.604 175.510 0.085 0.000 1.048 202 N CA 1.426 54.501 53.050 0.043 0.000 0.714 202 N CB -1.491 37.006 38.487 0.018 0.000 0.959 202 N HN 1.843 nan 8.380 nan 0.000 0.544 203 G N -1.207 107.688 108.800 0.157 0.000 2.184 203 G HA2 -0.356 3.606 3.960 0.002 0.000 0.264 203 G HA3 -0.356 3.606 3.960 0.002 0.000 0.264 203 G C 0.021 175.052 174.900 0.219 0.000 0.975 203 G CA 0.989 46.274 45.100 0.309 0.000 0.642 203 G HN 0.518 nan 8.290 nan 0.000 0.536 204 K N -0.288 120.175 120.400 0.104 0.000 2.206 204 K HA 0.586 4.907 4.320 0.002 0.000 0.264 204 K C -0.606 176.010 176.600 0.027 0.000 0.967 204 K CA -1.062 55.253 56.287 0.047 0.000 0.844 204 K CB 2.099 34.598 32.500 -0.001 0.000 1.099 204 K HN 0.087 nan 8.250 nan 0.000 0.441 205 L N 4.246 125.489 121.223 0.033 0.000 2.282 205 L HA 0.214 4.555 4.340 0.002 0.000 0.287 205 L C -0.083 176.738 176.870 -0.081 0.000 1.075 205 L CA 0.081 54.898 54.840 -0.037 0.000 0.839 205 L CB 0.151 42.184 42.059 -0.043 0.000 1.219 205 L HN 0.477 nan 8.230 nan 0.000 0.434 206 R N 3.748 124.196 120.500 -0.086 0.000 2.340 206 R HA 0.454 4.796 4.340 0.002 0.000 0.300 206 R C -1.062 175.164 176.300 -0.124 0.000 1.069 206 R CA -0.590 55.452 56.100 -0.097 0.000 0.984 206 R CB 0.914 31.170 30.300 -0.073 0.000 1.003 206 R HN 0.519 nan 8.270 nan 0.000 0.459 207 V N 5.296 125.116 119.914 -0.157 0.000 2.488 207 V HA 0.064 4.185 4.120 0.002 0.000 0.277 207 V C 0.517 176.557 176.094 -0.090 0.000 1.046 207 V CA -0.166 62.021 62.300 -0.188 0.000 0.986 207 V CB 1.378 33.023 31.823 -0.296 0.000 0.989 207 V HN 0.851 nan 8.190 nan 0.000 0.475 208 N N 3.021 121.698 118.700 -0.038 0.000 2.220 208 N HA 0.090 4.831 4.740 0.002 0.000 0.195 208 N C 0.211 175.737 175.510 0.025 0.000 1.123 208 N CA 0.196 53.239 53.050 -0.010 0.000 0.874 208 N CB 0.883 39.363 38.487 -0.012 0.000 0.995 208 N HN 0.767 nan 8.380 nan 0.000 0.498 209 Q N 1.097 120.944 119.800 0.078 0.000 2.263 209 Q HA 0.205 4.546 4.340 0.002 0.000 0.266 209 Q C -1.736 174.362 176.000 0.163 0.000 1.002 209 Q CA -0.615 55.251 55.803 0.105 0.000 0.790 209 Q CB 1.321 30.126 28.738 0.112 0.000 1.272 209 Q HN -0.070 nan 8.270 nan 0.000 0.435 210 D N 1.800 122.252 120.400 0.087 0.000 2.478 210 D HA 0.443 5.084 4.640 0.002 0.000 0.234 210 D C 0.271 176.630 176.300 0.098 0.000 1.154 210 D CA 1.798 55.839 54.000 0.069 0.000 0.874 210 D CB 0.913 41.721 40.800 0.014 0.000 1.198 210 D HN 0.775 nan 8.370 nan 0.000 0.455 211 G N -0.183 108.656 108.800 0.066 0.000 2.320 211 G HA2 0.295 4.257 3.960 0.002 0.000 0.297 211 G HA3 0.295 4.257 3.960 0.002 0.000 0.297 211 G C -1.712 173.105 174.900 -0.139 0.000 1.344 211 G CA -1.082 44.004 45.100 -0.023 0.000 0.851 211 G HN 0.228 nan 8.290 nan 0.000 0.567 212 F N 0.401 120.288 119.950 -0.105 0.000 2.408 212 F HA 0.732 5.261 4.527 0.002 0.000 0.344 212 F C -0.236 175.344 175.800 -0.366 0.000 1.112 212 F CA -0.215 57.621 58.000 -0.273 0.000 1.096 212 F CB 1.596 40.361 39.000 -0.392 0.000 1.129 212 F HN 0.342 nan 8.300 nan 0.000 0.486 213 Y N 1.760 121.869 120.300 -0.318 0.000 2.499 213 Y HA 0.354 4.905 4.550 0.002 0.000 0.347 213 Y C -0.863 174.881 175.900 -0.260 0.000 0.987 213 Y CA -1.460 56.514 58.100 -0.210 0.000 1.044 213 Y CB 1.320 39.711 38.460 -0.116 0.000 1.245 213 Y HN 0.454 nan 8.280 nan 0.000 0.461 214 Y N 3.451 123.577 120.300 -0.289 0.000 2.313 214 Y HA 0.632 5.183 4.550 0.002 0.000 0.332 214 Y C -1.221 174.626 175.900 -0.088 0.000 1.071 214 Y CA -1.035 56.924 58.100 -0.236 0.000 1.169 214 Y CB 0.514 38.618 38.460 -0.594 0.000 1.192 214 Y HN 0.482 nan 8.280 nan 0.000 0.487 215 L N 7.809 128.743 121.223 -0.482 0.000 2.346 215 L HA 0.530 4.872 4.340 0.002 0.000 0.274 215 L C -1.273 175.438 176.870 -0.266 0.000 1.007 215 L CA -1.242 53.450 54.840 -0.247 0.000 0.818 215 L CB 1.682 43.682 42.059 -0.099 0.000 1.284 215 L HN 0.742 nan 8.230 nan 0.000 0.424 216 Y N 0.816 121.085 120.300 -0.051 0.000 2.638 216 Y HA 0.901 5.453 4.550 0.002 0.000 0.335 216 Y C -1.177 174.830 175.900 0.178 0.000 1.155 216 Y CA -1.241 56.900 58.100 0.069 0.000 1.046 216 Y CB 1.803 40.409 38.460 0.244 0.000 1.303 216 Y HN 0.625 nan 8.280 nan 0.000 0.460 217 A N 2.166 125.162 122.820 0.293 0.000 2.566 217 A HA 0.571 4.892 4.320 0.002 0.000 0.297 217 A C -2.120 175.504 177.584 0.066 0.000 1.059 217 A CA -0.782 51.348 52.037 0.155 0.000 0.691 217 A CB 1.734 20.739 19.000 0.008 0.000 1.282 217 A HN 0.878 nan 8.150 nan 0.000 0.401 218 N N 2.270 120.844 118.700 -0.210 0.000 2.410 218 N HA 0.523 5.264 4.740 0.002 0.000 0.287 218 N C -1.618 173.690 175.510 -0.338 0.000 1.044 218 N CA -0.377 52.468 53.050 -0.342 0.000 0.881 218 N CB 0.979 39.070 38.487 -0.661 0.000 1.405 218 N HN 0.507 nan 8.380 nan 0.000 0.490 219 I N 2.986 123.414 120.570 -0.237 0.000 2.436 219 I HA 0.364 4.535 4.170 0.002 0.000 0.289 219 I C -0.130 175.757 176.117 -0.383 0.000 1.010 219 I CA -0.643 60.477 61.300 -0.300 0.000 1.098 219 I CB 1.057 38.867 38.000 -0.317 0.000 1.266 219 I HN 0.431 nan 8.210 nan 0.000 0.434 220 C N 6.379 125.447 119.300 -0.388 0.000 2.351 220 C HA 0.648 5.109 4.460 0.002 0.000 0.326 220 C C -0.095 174.620 174.990 -0.458 0.000 1.272 220 C CA -0.550 58.241 59.018 -0.378 0.000 1.650 220 C CB 0.515 28.207 27.740 -0.079 0.000 2.257 220 C HN 0.514 nan 8.230 nan 0.000 0.505 221 F N 4.117 123.928 119.950 -0.232 0.000 2.480 221 F HA 0.792 5.320 4.527 0.002 0.000 0.329 221 F C 0.572 176.402 175.800 0.049 0.000 1.091 221 F CA -0.482 57.523 58.000 0.008 0.000 0.972 221 F CB 1.236 40.286 39.000 0.083 0.000 1.150 221 F HN 0.540 nan 8.300 nan 0.000 0.467 222 R N 1.875 122.626 120.500 0.418 0.000 2.734 222 R HA 0.561 4.902 4.340 0.002 0.000 0.271 222 R C -2.350 174.132 176.300 0.303 0.000 1.021 222 R CA -0.912 55.318 56.100 0.217 0.000 0.893 222 R CB 1.673 32.194 30.300 0.368 0.000 1.244 222 R HN 0.819 nan 8.270 nan 0.000 0.464 223 H N 0.542 119.515 119.070 -0.162 0.000 3.099 223 H HA 0.497 5.054 4.556 0.002 0.000 0.342 223 H C -1.659 173.670 175.328 0.001 0.000 1.054 223 H CA -0.391 55.691 56.048 0.057 0.000 1.328 223 H CB 0.964 30.813 29.762 0.146 0.000 1.876 223 H HN 0.790 nan 8.280 nan 0.000 0.495 224 H N 3.158 122.012 119.070 -0.360 0.000 2.469 224 H HA 0.210 4.767 4.556 0.002 0.000 0.342 224 H C 0.820 175.853 175.328 -0.492 0.000 1.115 224 H CA -0.732 55.201 56.048 -0.191 0.000 1.204 224 H CB 1.660 31.427 29.762 0.007 0.000 1.492 224 H HN 0.610 nan 8.280 nan 0.000 0.499 225 E N 1.706 121.829 120.200 -0.129 0.000 2.267 225 E HA -0.119 4.232 4.350 0.002 0.000 0.197 225 E C 1.160 177.781 176.600 0.035 0.000 0.998 225 E CA 1.113 57.506 56.400 -0.011 0.000 0.830 225 E CB -0.002 29.745 29.700 0.078 0.000 0.751 225 E HN 0.682 nan 8.360 nan 0.000 0.491 226 T N -0.053 114.521 114.554 0.034 0.000 2.995 226 T HA -0.025 4.326 4.350 0.002 0.000 0.269 226 T C 1.725 176.450 174.700 0.042 0.000 1.091 226 T CA 0.836 62.956 62.100 0.034 0.000 1.128 226 T CB 0.013 68.886 68.868 0.008 0.000 0.891 226 T HN 0.027 nan 8.240 nan 0.000 0.492 227 S N 0.247 115.977 115.700 0.049 0.000 2.603 227 S HA 0.427 4.898 4.470 0.002 0.000 0.220 227 S C 1.311 176.016 174.600 0.174 0.000 0.967 227 S CA 0.264 58.526 58.200 0.103 0.000 0.920 227 S CB -0.064 63.227 63.200 0.151 0.000 0.773 227 S HN 0.804 nan 8.310 nan 0.000 0.529 228 G N 0.789 109.697 108.800 0.181 0.000 2.408 228 G HA2 -0.068 3.894 3.960 0.002 0.000 0.204 228 G HA3 -0.068 3.894 3.960 0.002 0.000 0.204 228 G C -0.646 174.452 174.900 0.331 0.000 1.186 228 G CA -0.434 44.793 45.100 0.211 0.000 1.139 228 G HN 0.314 nan 8.290 nan 0.000 0.563 229 S N -0.720 115.132 115.700 0.252 0.000 2.599 229 S HA 0.751 5.222 4.470 0.002 0.000 0.294 229 S C 0.431 175.030 174.600 -0.001 0.000 1.094 229 S CA -0.013 58.291 58.200 0.174 0.000 0.931 229 S CB 1.663 64.927 63.200 0.107 0.000 1.093 229 S HN 1.804 nan 8.310 nan 0.000 0.488 230 V N 1.332 121.140 119.914 -0.177 0.000 3.051 230 V HA 0.349 4.471 4.120 0.002 0.000 0.306 230 V C -1.220 174.821 176.094 -0.089 0.000 1.083 230 V CA -0.923 61.249 62.300 -0.212 0.000 1.104 230 V CB -0.362 31.320 31.823 -0.236 0.000 1.027 230 V HN 0.827 nan 8.190 nan 0.000 0.483 231 P HA 0.040 nan 4.420 nan 0.000 0.221 231 P C 0.581 177.844 177.300 -0.061 0.000 1.150 231 P CA 1.221 64.287 63.100 -0.057 0.000 0.800 231 P CB 0.309 31.972 31.700 -0.062 0.000 0.787 232 T N -1.878 112.624 114.554 -0.087 0.000 2.802 232 T HA 0.246 4.597 4.350 0.002 0.000 0.311 232 T C -0.186 174.471 174.700 -0.072 0.000 1.405 232 T CA -0.508 61.550 62.100 -0.070 0.000 1.016 232 T CB 1.339 70.160 68.868 -0.078 0.000 1.352 232 T HN -0.360 nan 8.240 nan 0.000 0.498 233 D N 0.490 120.874 120.400 -0.028 0.000 2.103 233 D HA 0.044 4.686 4.640 0.002 0.000 0.199 233 D C -0.038 176.282 176.300 0.033 0.000 0.978 233 D CA 1.490 55.492 54.000 0.003 0.000 0.829 233 D CB 0.010 40.824 40.800 0.024 0.000 0.981 233 D HN 0.407 nan 8.370 nan 0.000 0.464 234 Y N 1.359 121.572 120.300 -0.145 0.000 2.700 234 Y HA 0.346 4.898 4.550 0.002 0.000 0.333 234 Y C -0.434 175.317 175.900 -0.249 0.000 1.036 234 Y CA -0.797 57.191 58.100 -0.187 0.000 1.287 234 Y CB -0.239 38.137 38.460 -0.140 0.000 1.132 234 Y HN -0.215 nan 8.280 nan 0.000 0.510 235 L N 4.567 125.466 121.223 -0.540 0.000 2.395 235 L HA 0.344 4.685 4.340 0.002 0.000 0.269 235 L C -0.024 176.422 176.870 -0.706 0.000 1.133 235 L CA -0.343 54.135 54.840 -0.603 0.000 0.812 235 L CB 0.787 42.397 42.059 -0.749 0.000 1.125 235 L HN 0.388 nan 8.230 nan 0.000 0.452 236 Q N 3.823 123.301 119.800 -0.536 0.000 2.368 236 Q HA 0.455 4.796 4.340 0.002 0.000 0.256 236 Q C -1.178 174.512 176.000 -0.517 0.000 0.980 236 Q CA -0.218 55.302 55.803 -0.472 0.000 0.887 236 Q CB 1.502 30.066 28.738 -0.290 0.000 1.221 236 Q HN 0.491 nan 8.270 nan 0.000 0.458 237 L N 4.235 125.089 121.223 -0.615 0.000 2.297 237 L HA 0.492 4.833 4.340 0.002 0.000 0.277 237 L C -0.582 176.122 176.870 -0.278 0.000 1.040 237 L CA -0.235 54.138 54.840 -0.778 0.000 0.867 237 L CB 0.230 41.695 42.059 -0.990 0.000 1.244 237 L HN 0.475 nan 8.230 nan 0.000 0.433 238 M N 3.119 122.640 119.600 -0.132 0.000 2.644 238 M HA 0.579 5.060 4.480 0.002 0.000 0.304 238 M C -0.873 175.421 176.300 -0.011 0.000 1.215 238 M CA -0.785 54.460 55.300 -0.091 0.000 0.871 238 M CB 2.928 35.404 32.600 -0.206 0.000 1.740 238 M HN 0.200 nan 8.290 nan 0.000 0.464 239 V N 2.334 122.106 119.914 -0.237 0.000 2.760 239 V HA 0.668 4.789 4.120 0.002 0.000 0.309 239 V C -2.145 173.702 176.094 -0.412 0.000 1.077 239 V CA -0.353 61.856 62.300 -0.151 0.000 0.910 239 V CB 2.406 34.199 31.823 -0.051 0.000 1.008 239 V HN 0.765 nan 8.190 nan 0.000 0.424 240 Y N 4.222 124.502 120.300 -0.034 0.000 2.361 240 Y HA 0.625 5.176 4.550 0.002 0.000 0.337 240 Y C -0.091 175.737 175.900 -0.119 0.000 0.965 240 Y CA -0.992 57.071 58.100 -0.062 0.000 1.091 240 Y CB 2.154 40.581 38.460 -0.056 0.000 1.182 240 Y HN 0.377 nan 8.280 nan 0.000 0.450 241 V N 5.115 125.016 119.914 -0.021 0.000 2.364 241 V HA 0.449 4.570 4.120 0.002 0.000 0.272 241 V C -0.170 175.839 176.094 -0.140 0.000 1.036 241 V CA -0.682 61.531 62.300 -0.145 0.000 0.880 241 V CB 0.872 32.583 31.823 -0.187 0.000 0.991 241 V HN 0.579 nan 8.190 nan 0.000 0.460 242 V N 4.785 124.608 119.914 -0.152 0.000 2.667 242 V HA 0.539 4.660 4.120 0.002 0.000 0.308 242 V C -0.086 175.916 176.094 -0.152 0.000 1.048 242 V CA -0.994 61.228 62.300 -0.129 0.000 0.928 242 V CB 2.089 33.850 31.823 -0.103 0.000 1.004 242 V HN 0.834 nan 8.190 nan 0.000 0.444 243 K N 2.274 122.604 120.400 -0.117 0.000 2.323 243 K HA 0.693 5.014 4.320 0.002 0.000 0.259 243 K C -0.396 176.175 176.600 -0.049 0.000 0.947 243 K CA -0.301 55.925 56.287 -0.102 0.000 0.819 243 K CB 1.633 34.066 32.500 -0.110 0.000 1.109 243 K HN 1.005 nan 8.250 nan 0.000 0.429 244 T N -0.983 113.533 114.554 -0.064 0.000 2.773 244 T HA 0.530 4.881 4.350 0.002 0.000 0.278 244 T C -0.643 174.030 174.700 -0.044 0.000 1.011 244 T CA -0.850 61.217 62.100 -0.055 0.000 1.014 244 T CB 1.617 70.442 68.868 -0.071 0.000 1.293 244 T HN 0.353 nan 8.240 nan 0.000 0.554 245 S N -0.895 114.781 115.700 -0.040 0.000 2.549 245 S HA 0.455 4.926 4.470 0.002 0.000 0.280 245 S C 0.914 175.492 174.600 -0.036 0.000 1.109 245 S CA -0.854 57.324 58.200 -0.035 0.000 0.905 245 S CB 0.930 64.118 63.200 -0.019 0.000 1.081 245 S HN 0.914 nan 8.310 nan 0.000 0.477 246 I N 1.707 122.255 120.570 -0.036 0.000 2.928 246 I HA 0.134 4.305 4.170 0.002 0.000 0.266 246 I C 1.533 177.634 176.117 -0.026 0.000 1.234 246 I CA 0.626 61.907 61.300 -0.032 0.000 1.483 246 I CB -0.120 37.861 38.000 -0.032 0.000 1.097 246 I HN 0.447 nan 8.210 nan 0.000 0.455 247 K N 1.921 122.307 120.400 -0.024 0.000 2.063 247 K HA 0.225 4.546 4.320 0.002 0.000 0.204 247 K C 0.887 177.475 176.600 -0.019 0.000 1.039 247 K CA 0.723 56.998 56.287 -0.019 0.000 0.957 247 K CB 0.033 32.523 32.500 -0.016 0.000 0.764 247 K HN 0.303 nan 8.250 nan 0.000 0.447 248 I N -0.367 120.192 120.570 -0.018 0.000 2.562 248 I HA 0.262 4.433 4.170 0.002 0.000 0.301 248 I C -2.527 173.572 176.117 -0.030 0.000 1.003 248 I CA -2.798 58.490 61.300 -0.019 0.000 1.127 248 I CB 0.999 38.993 38.000 -0.009 0.000 1.304 248 I HN -0.068 nan 8.210 nan 0.000 0.446 249 P HA 0.002 nan 4.420 nan 0.000 0.263 249 P C 0.293 177.544 177.300 -0.080 0.000 1.386 249 P CA 0.074 63.142 63.100 -0.054 0.000 0.797 249 P CB -0.504 31.166 31.700 -0.049 0.000 1.381 250 S N -0.847 114.806 115.700 -0.079 0.000 2.579 250 S HA 0.302 4.774 4.470 0.002 0.000 0.275 250 S C 0.206 174.671 174.600 -0.224 0.000 1.345 250 S CA -0.349 57.762 58.200 -0.149 0.000 1.031 250 S CB 0.623 63.802 63.200 -0.035 0.000 0.892 250 S HN 0.123 nan 8.310 nan 0.000 0.529 251 S N 1.196 116.632 115.700 -0.440 0.000 2.720 251 S HA 0.489 4.960 4.470 0.002 0.000 0.278 251 S C -1.759 172.528 174.600 -0.523 0.000 1.172 251 S CA -0.724 57.266 58.200 -0.350 0.000 1.019 251 S CB 0.281 63.349 63.200 -0.221 0.000 1.049 251 S HN 0.868 nan 8.310 nan 0.000 0.483 252 H N 2.217 121.242 119.070 -0.077 0.000 2.690 252 H HA 0.496 5.053 4.556 0.002 0.000 0.368 252 H C -0.747 174.530 175.328 -0.085 0.000 1.150 252 H CA -0.874 55.133 56.048 -0.069 0.000 1.174 252 H CB 1.040 30.765 29.762 -0.062 0.000 1.684 252 H HN 0.479 nan 8.280 nan 0.000 0.538 253 N N 1.671 120.411 118.700 0.068 0.000 2.422 253 N HA 0.165 4.906 4.740 0.002 0.000 0.264 253 N C 0.384 175.884 175.510 -0.016 0.000 1.063 253 N CA -0.233 52.831 53.050 0.023 0.000 0.959 253 N CB 1.044 39.574 38.487 0.071 0.000 1.087 253 N HN 0.501 nan 8.380 nan 0.000 0.483 254 L N 0.925 122.067 121.223 -0.135 0.000 2.221 254 L HA 0.314 4.655 4.340 0.002 0.000 0.202 254 L C 0.413 177.229 176.870 -0.089 0.000 1.074 254 L CA 0.895 55.558 54.840 -0.295 0.000 0.795 254 L CB 0.021 41.571 42.059 -0.848 0.000 0.960 254 L HN 0.390 nan 8.230 nan 0.000 0.458 255 M N -0.754 118.806 119.600 -0.067 0.000 2.531 255 M HA 0.387 4.868 4.480 0.002 0.000 0.286 255 M C -1.080 175.219 176.300 -0.003 0.000 1.232 255 M CA -0.382 54.934 55.300 0.027 0.000 0.877 255 M CB 3.385 36.013 32.600 0.047 0.000 1.726 255 M HN -0.198 nan 8.290 nan 0.000 0.463 256 K N 0.642 121.033 120.400 -0.014 0.000 2.498 256 K HA 0.877 5.198 4.320 0.002 0.000 0.254 256 K C -1.376 175.156 176.600 -0.113 0.000 0.933 256 K CA -0.532 55.682 56.287 -0.123 0.000 0.806 256 K CB 2.666 35.113 32.500 -0.088 0.000 1.301 256 K HN 0.893 nan 8.250 nan 0.000 0.432 257 G N 0.508 109.194 108.800 -0.190 0.000 2.623 257 G HA2 0.727 4.688 3.960 0.002 0.000 0.290 257 G HA3 0.727 4.688 3.960 0.002 0.000 0.290 257 G C -0.673 174.174 174.900 -0.089 0.000 1.437 257 G CA -0.232 44.815 45.100 -0.088 0.000 0.798 257 G HN 1.008 nan 8.290 nan 0.000 0.488 258 G N -1.187 107.630 108.800 0.028 0.000 2.293 258 G HA2 0.618 4.579 3.960 0.002 0.000 0.282 258 G HA3 0.618 4.579 3.960 0.002 0.000 0.282 258 G C -0.269 174.657 174.900 0.043 0.000 1.299 258 G CA 0.640 45.813 45.100 0.121 0.000 1.018 258 G HN 2.676 nan 8.290 nan 0.000 0.478 259 S N -2.304 113.319 115.700 -0.128 0.000 2.627 259 S HA 0.776 5.247 4.470 0.002 0.000 0.268 259 S C -0.522 173.782 174.600 -0.494 0.000 1.130 259 S CA 0.487 58.511 58.200 -0.293 0.000 0.819 259 S CB 1.141 64.154 63.200 -0.312 0.000 1.100 259 S HN 2.343 nan 8.310 nan 0.000 0.465 260 T N 0.656 114.916 114.554 -0.490 0.000 2.806 260 T HA 0.720 5.071 4.350 0.002 0.000 0.290 260 T C -0.768 173.413 174.700 -0.864 0.000 0.966 260 T CA -0.722 60.907 62.100 -0.787 0.000 1.060 260 T CB 0.630 69.023 68.868 -0.792 0.000 0.927 260 T HN 0.601 nan 8.240 nan 0.000 0.485 261 K N 2.777 122.575 120.400 -1.003 0.000 2.422 261 K HA 0.377 4.698 4.320 0.002 0.000 0.251 261 K C -0.903 175.398 176.600 -0.498 0.000 0.933 261 K CA -0.815 55.071 56.287 -0.669 0.000 0.798 261 K CB 2.234 34.248 32.500 -0.811 0.000 1.238 261 K HN 0.653 nan 8.250 nan 0.000 0.428 262 N N 2.322 121.040 118.700 0.029 0.000 2.462 262 N HA 0.105 4.846 4.740 0.002 0.000 0.242 262 N C -0.688 174.965 175.510 0.238 0.000 1.010 262 N CA -0.188 52.981 53.050 0.199 0.000 0.939 262 N CB 0.352 39.000 38.487 0.269 0.000 1.127 262 N HN 0.472 nan 8.380 nan 0.000 0.509 263 W N 2.330 123.476 121.300 -0.257 0.000 2.862 263 W HA 0.207 4.869 4.660 0.003 0.000 0.426 263 W C 0.544 176.786 176.519 -0.462 0.000 0.950 263 W CA -0.916 56.053 57.345 -0.626 0.000 2.150 263 W CB -0.949 28.048 29.460 -0.772 0.000 1.161 263 W HN 0.400 nan 8.180 nan 0.000 0.696 264 S N -0.072 115.643 115.700 0.026 0.000 2.516 264 S HA 0.445 4.916 4.470 0.002 0.000 0.282 264 S C 1.366 176.034 174.600 0.113 0.000 1.286 264 S CA 0.233 58.465 58.200 0.053 0.000 1.066 264 S CB 0.952 64.186 63.200 0.056 0.000 0.884 264 S HN 0.471 nan 8.310 nan 0.000 0.491 265 G N 3.995 112.878 108.800 0.138 0.000 2.557 265 G HA2 -0.460 3.502 3.960 0.002 0.000 0.734 265 G HA3 -0.460 3.502 3.960 0.002 0.000 0.734 265 G C 0.675 175.702 174.900 0.212 0.000 1.327 265 G CA 1.029 46.236 45.100 0.178 0.000 0.910 265 G HN 1.265 nan 8.290 nan 0.000 0.553 266 N N -1.835 116.946 118.700 0.135 0.000 2.255 266 N HA -0.241 4.501 4.740 0.002 0.000 0.167 266 N C 0.976 176.531 175.510 0.076 0.000 0.511 266 N CA 2.089 55.201 53.050 0.102 0.000 1.462 266 N CB -1.623 36.930 38.487 0.110 0.000 1.370 266 N HN 1.281 nan 8.380 nan 0.000 0.407 267 S N 1.240 116.965 115.700 0.042 0.000 2.550 267 S HA -0.061 4.410 4.470 0.002 0.000 0.285 267 S C 1.474 175.997 174.600 -0.127 0.000 1.326 267 S CA 0.668 58.799 58.200 -0.115 0.000 1.037 267 S CB 0.816 63.802 63.200 -0.357 0.000 0.838 267 S HN 0.512 nan 8.310 nan 0.000 0.519 268 E N -0.144 119.992 120.200 -0.107 0.000 2.400 268 E HA 0.133 4.484 4.350 0.002 0.000 0.195 268 E C -0.388 176.188 176.600 -0.040 0.000 1.012 268 E CA 0.174 56.554 56.400 -0.033 0.000 0.875 268 E CB 0.304 30.008 29.700 0.007 0.000 0.859 268 E HN 0.506 nan 8.360 nan 0.000 0.498 269 F N 0.690 120.388 119.950 -0.421 0.000 2.581 269 F HA 0.377 4.905 4.527 0.002 0.000 0.311 269 F C -1.357 173.989 175.800 -0.758 0.000 1.113 269 F CA -0.870 56.836 58.000 -0.490 0.000 0.935 269 F CB 1.421 40.216 39.000 -0.342 0.000 1.232 269 F HN -0.125 nan 8.300 nan 0.000 0.445 270 H N 5.863 124.166 119.070 -1.277 0.000 2.538 270 H HA 0.501 5.058 4.556 0.002 0.000 0.353 270 H C -1.683 172.679 175.328 -1.609 0.000 1.109 270 H CA -0.572 54.558 56.048 -1.531 0.000 1.192 270 H CB 2.474 30.928 29.762 -2.180 0.000 1.555 270 H HN 0.692 nan 8.280 nan 0.000 0.518 271 F N 3.017 122.409 119.950 -0.931 0.000 2.608 271 F HA 0.420 4.948 4.527 0.002 0.000 0.309 271 F C -2.002 173.994 175.800 0.328 0.000 1.103 271 F CA -0.708 57.116 58.000 -0.293 0.000 0.954 271 F CB 1.911 40.773 39.000 -0.229 0.000 1.267 271 F HN 0.472 nan 8.300 nan 0.000 0.444 272 Y N 3.860 123.951 120.300 -0.349 0.000 2.424 272 Y HA 0.523 5.074 4.550 0.002 0.000 0.323 272 Y C -1.590 174.186 175.900 -0.205 0.000 1.174 272 Y CA -0.768 57.317 58.100 -0.024 0.000 1.060 272 Y CB 1.534 40.146 38.460 0.253 0.000 1.314 272 Y HN 0.696 nan 8.280 nan 0.000 0.439 273 S N 5.321 120.536 115.700 -0.808 0.000 2.566 273 S HA 0.932 5.403 4.470 0.002 0.000 0.298 273 S C -1.394 172.719 174.600 -0.812 0.000 1.083 273 S CA -0.609 57.219 58.200 -0.620 0.000 0.978 273 S CB 2.129 65.243 63.200 -0.143 0.000 1.073 273 S HN 0.458 nan 8.310 nan 0.000 0.491 274 I N 1.892 122.197 120.570 -0.441 0.000 2.689 274 I HA 0.615 4.787 4.170 0.002 0.000 0.299 274 I C -0.479 175.576 176.117 -0.104 0.000 1.059 274 I CA -0.577 60.581 61.300 -0.237 0.000 1.055 274 I CB 2.020 39.967 38.000 -0.088 0.000 1.243 274 I HN 0.875 nan 8.210 nan 0.000 0.425 275 N N 3.140 121.827 118.700 -0.021 0.000 2.260 275 N HA 0.839 5.581 4.740 0.002 0.000 0.293 275 N C -1.608 173.948 175.510 0.077 0.000 1.058 275 N CA -0.568 52.507 53.050 0.041 0.000 0.824 275 N CB 2.037 40.572 38.487 0.080 0.000 1.551 275 N HN 0.559 nan 8.380 nan 0.000 0.475 276 V N -0.279 119.700 119.914 0.108 0.000 3.007 276 V HA 1.065 5.186 4.120 0.002 0.000 0.311 276 V C -0.054 176.148 176.094 0.179 0.000 1.120 276 V CA -0.569 61.803 62.300 0.120 0.000 0.980 276 V CB 1.352 33.215 31.823 0.067 0.000 1.033 276 V HN 0.762 nan 8.190 nan 0.000 0.429 277 G N -0.127 108.785 108.800 0.186 0.000 2.692 277 G HA2 0.948 4.909 3.960 0.002 0.000 0.291 277 G HA3 0.948 4.909 3.960 0.002 0.000 0.291 277 G C -0.527 174.444 174.900 0.118 0.000 1.423 277 G CA -0.281 44.903 45.100 0.140 0.000 0.843 277 G HN 1.864 nan 8.290 nan 0.000 0.486 278 G N -1.338 107.357 108.800 -0.175 0.000 2.411 278 G HA2 0.519 4.480 3.960 0.002 0.000 0.295 278 G HA3 0.519 4.480 3.960 0.002 0.000 0.295 278 G C -2.067 172.802 174.900 -0.053 0.000 1.542 278 G CA -0.730 44.409 45.100 0.064 0.000 0.814 278 G HN 0.868 nan 8.290 nan 0.000 0.557 279 F N 1.391 121.166 119.950 -0.291 0.000 2.361 279 F HA 0.803 5.331 4.527 0.002 0.000 0.364 279 F C -0.985 174.509 175.800 -0.511 0.000 1.120 279 F CA -1.172 56.749 58.000 -0.131 0.000 1.102 279 F CB 0.553 39.559 39.000 0.010 0.000 1.183 279 F HN 0.266 nan 8.300 nan 0.000 0.476 280 F N 4.061 123.911 119.950 -0.167 0.000 2.577 280 F HA 0.417 4.945 4.527 0.002 0.000 0.318 280 F C -0.330 175.341 175.800 -0.215 0.000 1.065 280 F CA -1.190 56.745 58.000 -0.108 0.000 0.929 280 F CB 1.802 40.743 39.000 -0.098 0.000 1.237 280 F HN 0.213 nan 8.300 nan 0.000 0.468 281 K N 3.171 123.554 120.400 -0.028 0.000 2.227 281 K HA 0.680 5.001 4.320 0.002 0.000 0.280 281 K C -1.578 174.900 176.600 -0.203 0.000 1.041 281 K CA -0.176 55.867 56.287 -0.405 0.000 0.905 281 K CB 0.510 32.725 32.500 -0.475 0.000 1.068 281 K HN 0.647 nan 8.250 nan 0.000 0.470 282 L N 4.236 125.341 121.223 -0.197 0.000 2.388 282 L HA 0.605 4.947 4.340 0.002 0.000 0.264 282 L C -0.248 176.553 176.870 -0.115 0.000 0.998 282 L CA -1.132 53.616 54.840 -0.154 0.000 0.817 282 L CB 2.242 44.146 42.059 -0.259 0.000 1.338 282 L HN 0.616 nan 8.230 nan 0.000 0.414 283 R N 0.859 121.294 120.500 -0.109 0.000 2.803 283 R HA 0.716 5.057 4.340 0.002 0.000 0.276 283 R C -0.527 175.732 176.300 -0.068 0.000 0.978 283 R CA -0.985 55.073 56.100 -0.070 0.000 0.939 283 R CB 2.062 32.324 30.300 -0.063 0.000 1.179 283 R HN 0.730 nan 8.270 nan 0.000 0.472 284 A N 0.614 123.411 122.820 -0.038 0.000 2.565 284 A HA 0.348 4.669 4.320 0.002 0.000 0.237 284 A C 1.257 178.813 177.584 -0.047 0.000 1.053 284 A CA 1.292 53.306 52.037 -0.037 0.000 0.755 284 A CB -0.532 18.458 19.000 -0.016 0.000 0.980 284 A HN 0.978 nan 8.150 nan 0.000 0.506 285 G N 1.396 110.162 108.800 -0.056 0.000 2.258 285 G HA2 -0.195 3.767 3.960 0.002 0.000 0.233 285 G HA3 -0.195 3.767 3.960 0.002 0.000 0.233 285 G C 0.127 174.989 174.900 -0.063 0.000 1.006 285 G CA 0.374 45.443 45.100 -0.051 0.000 0.620 285 G HN 0.874 nan 8.290 nan 0.000 0.511 286 E N 1.108 121.258 120.200 -0.083 0.000 2.366 286 E HA 0.505 4.856 4.350 0.002 0.000 0.266 286 E C -0.191 176.341 176.600 -0.114 0.000 1.051 286 E CA 0.061 56.405 56.400 -0.094 0.000 0.884 286 E CB 0.673 30.305 29.700 -0.112 0.000 1.006 286 E HN 0.577 nan 8.360 nan 0.000 0.417 287 E N 1.879 122.017 120.200 -0.104 0.000 2.248 287 E HA 0.367 4.718 4.350 0.002 0.000 0.267 287 E C -0.769 175.761 176.600 -0.115 0.000 0.877 287 E CA -0.724 55.614 56.400 -0.103 0.000 0.759 287 E CB 1.718 31.374 29.700 -0.073 0.000 1.182 287 E HN 0.234 nan 8.360 nan 0.000 0.418 288 I N 2.453 122.955 120.570 -0.113 0.000 2.359 288 I HA 0.323 4.494 4.170 0.002 0.000 0.294 288 I C 0.304 176.346 176.117 -0.124 0.000 0.987 288 I CA -0.358 60.867 61.300 -0.126 0.000 1.225 288 I CB 0.834 38.776 38.000 -0.096 0.000 1.366 288 I HN 0.584 nan 8.210 nan 0.000 0.466 289 S N 6.790 122.353 115.700 -0.227 0.000 2.661 289 S HA 0.771 5.242 4.470 0.002 0.000 0.285 289 S C -1.007 173.340 174.600 -0.423 0.000 1.138 289 S CA -0.835 57.186 58.200 -0.299 0.000 0.855 289 S CB 2.629 65.748 63.200 -0.135 0.000 1.136 289 S HN 0.288 nan 8.310 nan 0.000 0.484 290 I N 1.437 121.764 120.570 -0.406 0.000 2.406 290 I HA 0.456 4.627 4.170 0.002 0.000 0.290 290 I C -0.341 175.749 176.117 -0.046 0.000 0.999 290 I CA -0.400 60.731 61.300 -0.282 0.000 1.124 290 I CB 1.411 39.213 38.000 -0.331 0.000 1.289 290 I HN 0.793 nan 8.210 nan 0.000 0.441 291 Q N 4.927 124.738 119.800 0.019 0.000 2.337 291 Q HA 0.755 5.096 4.340 0.002 0.000 0.266 291 Q C -0.764 175.358 176.000 0.204 0.000 1.023 291 Q CA -0.757 55.095 55.803 0.082 0.000 0.829 291 Q CB 3.415 32.167 28.738 0.022 0.000 1.306 291 Q HN 0.575 nan 8.270 nan 0.000 0.449 292 V N -1.453 118.567 119.914 0.178 0.000 3.130 292 V HA 0.813 4.934 4.120 0.002 0.000 0.310 292 V C -0.321 175.905 176.094 0.219 0.000 1.158 292 V CA -0.923 61.525 62.300 0.246 0.000 1.029 292 V CB 1.828 33.785 31.823 0.223 0.000 1.057 292 V HN 0.849 nan 8.190 nan 0.000 0.436 293 S N 0.319 116.156 115.700 0.227 0.000 2.713 293 S HA 0.530 5.001 4.470 0.002 0.000 0.283 293 S C 0.132 174.789 174.600 0.095 0.000 1.161 293 S CA 0.013 58.272 58.200 0.097 0.000 0.999 293 S CB 0.487 63.690 63.200 0.005 0.000 1.039 293 S HN 1.361 nan 8.310 nan 0.000 0.548 294 N N 1.068 119.774 118.700 0.011 0.000 2.707 294 N HA -0.114 4.627 4.740 0.002 0.000 0.253 294 N C -1.961 173.674 175.510 0.207 0.000 0.998 294 N CA 0.711 53.773 53.050 0.021 0.000 0.751 294 N CB -0.879 37.492 38.487 -0.193 0.000 0.920 294 N HN 0.600 nan 8.380 nan 0.000 0.539 295 P HA -0.223 nan 4.420 nan 0.000 0.219 295 P C 1.135 178.506 177.300 0.118 0.000 1.146 295 P CA 1.610 64.793 63.100 0.138 0.000 0.808 295 P CB 0.030 31.767 31.700 0.063 0.000 0.779 296 S N -0.672 115.096 115.700 0.114 0.000 2.507 296 S HA -0.026 4.445 4.470 0.002 0.000 0.235 296 S C 1.801 176.505 174.600 0.172 0.000 0.988 296 S CA 0.561 58.828 58.200 0.112 0.000 0.944 296 S CB -1.291 61.964 63.200 0.093 0.000 0.762 296 S HN 0.151 nan 8.310 nan 0.000 0.526 297 L N 0.690 122.059 121.223 0.242 0.000 2.607 297 L HA 0.390 4.732 4.340 0.002 0.000 0.228 297 L C 0.280 177.366 176.870 0.361 0.000 1.123 297 L CA -0.215 54.835 54.840 0.350 0.000 0.890 297 L CB -0.164 42.123 42.059 0.380 0.000 1.103 297 L HN 0.238 nan 8.230 nan 0.000 0.468 298 L N 0.802 122.143 121.223 0.196 0.000 2.490 298 L HA 0.010 4.351 4.340 0.002 0.000 0.274 298 L C 0.456 177.358 176.870 0.054 0.000 1.201 298 L CA 0.085 54.916 54.840 -0.015 0.000 0.869 298 L CB 0.296 42.282 42.059 -0.121 0.000 1.123 298 L HN 0.032 nan 8.230 nan 0.000 0.484 299 D N 5.445 125.863 120.400 0.031 0.000 2.317 299 D HA 0.108 4.749 4.640 0.002 0.000 0.252 299 D C -1.595 174.758 176.300 0.090 0.000 1.174 299 D CA -1.838 52.244 54.000 0.138 0.000 0.866 299 D CB 1.628 42.558 40.800 0.216 0.000 1.127 299 D HN 0.265 nan 8.370 nan 0.000 0.467 300 P HA 0.028 nan 4.420 nan 0.000 0.241 300 P C -0.348 177.027 177.300 0.126 0.000 1.191 300 P CA -0.070 63.077 63.100 0.078 0.000 0.771 300 P CB 0.473 32.214 31.700 0.069 0.000 0.929 301 D N 0.884 121.381 120.400 0.162 0.000 2.414 301 D HA -0.025 4.616 4.640 0.002 0.000 0.242 301 D C 1.706 178.152 176.300 0.244 0.000 1.129 301 D CA 0.143 54.253 54.000 0.183 0.000 0.885 301 D CB 0.649 41.564 40.800 0.192 0.000 1.198 301 D HN 0.248 nan 8.370 nan 0.000 0.437 302 Q N 1.539 121.481 119.800 0.236 0.000 2.226 302 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 302 Q C 0.579 176.870 176.000 0.486 0.000 0.975 302 Q CA 1.276 57.270 55.803 0.319 0.000 0.866 302 Q CB -0.001 28.833 28.738 0.161 0.000 0.915 302 Q HN 0.492 nan 8.270 nan 0.000 0.440 303 D N 0.244 120.911 120.400 0.443 0.000 2.347 303 D HA 0.019 4.660 4.640 0.002 0.000 0.213 303 D C 1.460 178.097 176.300 0.562 0.000 0.985 303 D CA 0.859 55.167 54.000 0.514 0.000 0.879 303 D CB 0.183 41.222 40.800 0.398 0.000 0.919 303 D HN 0.385 nan 8.370 nan 0.000 0.526 304 A N 0.549 123.638 122.820 0.449 0.000 1.881 304 A HA 0.155 4.476 4.320 0.002 0.000 0.210 304 A C 1.175 178.865 177.584 0.178 0.000 1.239 304 A CA 0.599 52.834 52.037 0.330 0.000 0.629 304 A CB -0.117 19.052 19.000 0.282 0.000 0.906 304 A HN 0.179 nan 8.150 nan 0.000 0.460 305 T N 0.574 115.256 114.554 0.212 0.000 2.833 305 T HA 0.602 4.953 4.350 0.002 0.000 0.297 305 T C -1.077 173.851 174.700 0.381 0.000 1.015 305 T CA -0.192 61.971 62.100 0.105 0.000 0.963 305 T CB 0.588 69.475 68.868 0.031 0.000 0.955 305 T HN 0.496 nan 8.240 nan 0.000 0.449 306 Y N 1.194 121.743 120.300 0.414 0.000 2.713 306 Y HA 0.799 5.350 4.550 0.002 0.000 0.335 306 Y C -1.716 174.339 175.900 0.258 0.000 1.222 306 Y CA -2.723 55.616 58.100 0.399 0.000 1.061 306 Y CB 0.906 39.450 38.460 0.140 0.000 1.314 306 Y HN 0.629 nan 8.280 nan 0.000 0.453 307 F N -0.572 119.344 119.950 -0.056 0.000 2.668 307 F HA 1.039 5.567 4.527 0.002 0.000 0.309 307 F C -0.520 174.997 175.800 -0.472 0.000 1.117 307 F CA -0.769 57.053 58.000 -0.296 0.000 0.951 307 F CB 1.859 40.557 39.000 -0.503 0.000 1.323 307 F HN 1.044 nan 8.300 nan 0.000 0.451 308 G N 0.200 108.428 108.800 -0.953 0.000 2.606 308 G HA2 0.877 4.839 3.960 0.002 0.000 0.300 308 G HA3 0.877 4.839 3.960 0.002 0.000 0.300 308 G C -2.292 172.244 174.900 -0.606 0.000 1.360 308 G CA -0.481 44.103 45.100 -0.859 0.000 0.783 308 G HN 1.676 nan 8.290 nan 0.000 0.484 309 A N -1.163 121.632 122.820 -0.042 0.000 2.601 309 A HA 0.942 5.264 4.320 0.002 0.000 0.291 309 A C -1.643 176.280 177.584 0.564 0.000 1.075 309 A CA -0.416 51.733 52.037 0.185 0.000 0.671 309 A CB 1.294 20.322 19.000 0.045 0.000 1.277 309 A HN 2.256 nan 8.150 nan 0.000 0.417 310 F N -0.759 119.486 119.950 0.492 0.000 2.639 310 F HA 0.646 5.174 4.527 0.002 0.000 0.320 310 F C -0.788 175.165 175.800 0.256 0.000 1.128 310 F CA -0.815 57.441 58.000 0.427 0.000 1.037 310 F CB 1.227 40.440 39.000 0.355 0.000 1.288 310 F HN 0.644 nan 8.300 nan 0.000 0.463 311 K N 2.573 123.000 120.400 0.045 0.000 2.368 311 K HA 0.481 4.802 4.320 0.002 0.000 0.282 311 K C -0.308 176.303 176.600 0.018 0.000 1.035 311 K CA -0.296 55.678 56.287 -0.522 0.000 0.973 311 K CB 1.433 33.435 32.500 -0.829 0.000 0.957 311 K HN 0.743 nan 8.250 nan 0.000 0.474 312 V N 3.721 123.675 119.914 0.067 0.000 3.085 312 V HA -0.026 4.095 4.120 0.002 0.000 0.245 312 V C 0.074 176.279 176.094 0.185 0.000 1.114 312 V CA 0.692 63.144 62.300 0.254 0.000 1.108 312 V CB -0.333 31.764 31.823 0.457 0.000 0.798 312 V HN 0.959 nan 8.190 nan 0.000 0.471 313 Q N -0.949 118.950 119.800 0.165 0.000 2.594 313 Q HA 0.348 4.689 4.340 0.002 0.000 0.278 313 Q C -2.104 174.025 176.000 0.214 0.000 0.961 313 Q CA -0.876 55.026 55.803 0.164 0.000 0.844 313 Q CB 1.215 30.050 28.738 0.162 0.000 1.475 313 Q HN 0.182 nan 8.270 nan 0.000 0.389 314 D N 1.214 121.713 120.400 0.164 0.000 2.361 314 D HA 0.273 4.914 4.640 0.002 0.000 0.239 314 D C -0.181 176.303 176.300 0.307 0.000 1.200 314 D CA 0.020 54.118 54.000 0.163 0.000 0.915 314 D CB 0.639 41.501 40.800 0.103 0.000 1.170 314 D HN 0.401 nan 8.370 nan 0.000 0.444 315 I N 1.986 122.686 120.570 0.218 0.000 2.496 315 I HA 0.042 4.213 4.170 0.002 0.000 0.285 315 I C 0.104 176.371 176.117 0.250 0.000 1.080 315 I CA -0.119 61.352 61.300 0.286 0.000 1.404 315 I CB 0.174 38.182 38.000 0.012 0.000 1.403 315 I HN 0.373 nan 8.210 nan 0.000 0.539 316 D N 0.000 120.588 120.400 0.314 0.000 6.856 316 D HA 0.000 4.641 4.640 0.002 0.000 0.175 316 D CA 0.000 54.103 54.000 0.172 0.000 0.868 316 D CB 0.000 40.875 40.800 0.124 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683