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 2nsj_1_A DATA FIRST_RESID 7 DATA SEQUENCE PARVAIVMGS KSDWATMQFA AEIFEILNVP HHVEVVSAQR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGMIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQMPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR GA 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.309 177.300 0.015 0.000 1.155 7 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 7 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 8 A N 2.484 125.333 122.820 0.049 0.000 2.444 8 A HA 0.354 4.670 4.320 -0.006 0.000 0.273 8 A C 1.036 178.732 177.584 0.187 0.000 1.136 8 A CA -0.141 51.971 52.037 0.126 0.000 0.799 8 A CB 0.389 19.529 19.000 0.234 0.000 1.081 8 A HN 0.449 nan 8.150 nan 0.000 0.509 9 R N 1.248 121.816 120.500 0.114 0.000 2.334 9 R HA 0.240 4.576 4.340 -0.006 0.000 0.216 9 R C -0.037 176.360 176.300 0.161 0.000 0.905 9 R CA 0.463 56.642 56.100 0.133 0.000 1.064 9 R CB 0.540 30.862 30.300 0.037 0.000 1.046 9 R HN 0.512 nan 8.270 nan 0.000 0.508 10 V N -0.201 119.757 119.914 0.073 0.000 2.686 10 V HA 0.802 4.919 4.120 -0.006 0.000 0.306 10 V C -1.567 174.452 176.094 -0.125 0.000 1.065 10 V CA -0.947 61.324 62.300 -0.048 0.000 0.894 10 V CB 1.832 33.537 31.823 -0.197 0.000 1.004 10 V HN 0.078 nan 8.190 nan 0.000 0.424 11 A N 7.133 129.790 122.820 -0.272 0.000 2.330 11 A HA 0.868 5.184 4.320 -0.006 0.000 0.327 11 A C -0.783 176.814 177.584 0.022 0.000 1.155 11 A CA -0.603 51.278 52.037 -0.260 0.000 0.803 11 A CB 0.975 19.598 19.000 -0.628 0.000 1.208 11 A HN 0.821 nan 8.150 nan 0.000 0.477 12 I N 3.719 124.340 120.570 0.085 0.000 2.359 12 I HA 0.400 4.566 4.170 -0.006 0.000 0.284 12 I C -0.150 175.981 176.117 0.023 0.000 1.018 12 I CA -0.694 60.677 61.300 0.117 0.000 1.173 12 I CB 1.432 39.567 38.000 0.225 0.000 1.326 12 I HN 0.548 nan 8.210 nan 0.000 0.462 13 V N 5.071 124.985 119.914 -0.000 0.000 3.019 13 V HA 0.797 4.913 4.120 -0.006 0.000 0.317 13 V C -0.353 175.735 176.094 -0.010 0.000 1.094 13 V CA -0.724 61.529 62.300 -0.079 0.000 1.000 13 V CB 2.083 33.787 31.823 -0.199 0.000 1.060 13 V HN 0.800 nan 8.190 nan 0.000 0.443 14 M N 1.208 120.794 119.600 -0.023 0.000 2.520 14 M HA 0.644 5.120 4.480 -0.006 0.000 0.280 14 M C 0.435 176.734 176.300 -0.003 0.000 1.232 14 M CA -0.123 55.188 55.300 0.018 0.000 0.892 14 M CB 1.622 34.266 32.600 0.073 0.000 1.728 14 M HN 0.787 nan 8.290 nan 0.000 0.475 15 G N 0.549 109.355 108.800 0.010 0.000 2.534 15 G HA2 0.161 4.117 3.960 -0.006 0.000 0.217 15 G HA3 0.161 4.117 3.960 -0.006 0.000 0.217 15 G C 0.298 175.197 174.900 -0.000 0.000 1.128 15 G CA 0.943 46.045 45.100 0.002 0.000 0.784 15 G HN 0.859 nan 8.290 nan 0.000 0.542 16 S N -1.360 114.347 115.700 0.012 0.000 2.543 16 S HA 0.309 4.776 4.470 -0.006 0.000 0.274 16 S C 0.827 175.449 174.600 0.037 0.000 1.149 16 S CA -0.097 58.110 58.200 0.013 0.000 0.866 16 S CB 1.214 64.421 63.200 0.013 0.000 1.111 16 S HN 0.289 nan 8.310 nan 0.000 0.457 17 K N 1.309 121.723 120.400 0.024 0.000 2.442 17 K HA -0.025 4.291 4.320 -0.006 0.000 0.198 17 K C 1.499 178.167 176.600 0.114 0.000 1.044 17 K CA 1.841 58.158 56.287 0.049 0.000 0.948 17 K CB -0.380 32.116 32.500 -0.006 0.000 0.762 17 K HN 0.508 nan 8.250 nan 0.000 0.472 18 S N 0.694 116.441 115.700 0.078 0.000 2.515 18 S HA -0.083 4.383 4.470 -0.006 0.000 0.231 18 S C 1.052 175.709 174.600 0.095 0.000 0.987 18 S CA 0.773 59.020 58.200 0.079 0.000 0.936 18 S CB -0.059 63.167 63.200 0.043 0.000 0.766 18 S HN 0.275 nan 8.310 nan 0.000 0.528 19 D N 0.376 120.842 120.400 0.111 0.000 2.347 19 D HA 0.002 4.638 4.640 -0.006 0.000 0.213 19 D C 1.265 177.664 176.300 0.165 0.000 0.985 19 D CA 0.189 54.253 54.000 0.106 0.000 0.879 19 D CB -0.367 40.486 40.800 0.089 0.000 0.919 19 D HN 0.595 nan 8.370 nan 0.000 0.526 20 W N 1.938 123.239 121.300 0.002 0.000 2.374 20 W HA -0.192 4.465 4.660 -0.005 0.000 0.288 20 W C 1.841 178.376 176.519 0.027 0.000 1.218 20 W CA 1.304 58.651 57.345 0.003 0.000 1.245 20 W CB 0.183 29.635 29.460 -0.013 0.000 1.126 20 W HN -0.036 nan 8.180 nan 0.000 0.545 21 A N 0.100 122.911 122.820 -0.013 0.000 2.076 21 A HA -0.177 4.139 4.320 -0.006 0.000 0.220 21 A C 1.836 179.405 177.584 -0.025 0.000 1.160 21 A CA 2.284 54.278 52.037 -0.072 0.000 0.653 21 A CB -0.860 18.154 19.000 0.024 0.000 0.801 21 A HN 0.307 nan 8.150 nan 0.000 0.455 22 T N -0.828 113.711 114.554 -0.024 0.000 2.988 22 T HA 0.039 4.385 4.350 -0.006 0.000 0.240 22 T C 1.803 176.510 174.700 0.013 0.000 1.014 22 T CA 0.997 63.114 62.100 0.028 0.000 1.155 22 T CB -0.159 68.701 68.868 -0.013 0.000 0.872 22 T HN 0.258 nan 8.240 nan 0.000 0.440 23 M N 2.695 122.240 119.600 -0.092 0.000 2.446 23 M HA -0.066 4.410 4.480 -0.006 0.000 0.263 23 M C 2.296 178.326 176.300 -0.449 0.000 1.066 23 M CA 1.029 56.254 55.300 -0.125 0.000 1.087 23 M CB -1.336 31.312 32.600 0.081 0.000 1.406 23 M HN 0.504 nan 8.290 nan 0.000 0.459 24 Q N -0.719 118.489 119.800 -0.986 0.000 2.291 24 Q HA -0.141 4.195 4.340 -0.006 0.000 0.206 24 Q C 1.545 177.102 176.000 -0.738 0.000 0.976 24 Q CA 1.445 56.422 55.803 -1.375 0.000 0.875 24 Q CB -0.728 27.091 28.738 -1.532 0.000 0.927 24 Q HN 0.370 nan 8.270 nan 0.000 0.450 25 F N 1.282 120.982 119.950 -0.417 0.000 2.407 25 F HA 0.083 4.605 4.527 -0.008 0.000 0.299 25 F C 2.446 178.061 175.800 -0.307 0.000 1.097 25 F CA 0.785 58.613 58.000 -0.286 0.000 1.422 25 F CB -0.248 38.621 39.000 -0.218 0.000 1.067 25 F HN 0.215 nan 8.300 nan 0.000 0.539 26 A N 0.097 122.799 122.820 -0.197 0.000 1.872 26 A HA 0.032 4.348 4.320 -0.006 0.000 0.214 26 A C 2.429 179.675 177.584 -0.563 0.000 1.187 26 A CA 1.420 53.235 52.037 -0.370 0.000 0.614 26 A CB -1.211 17.626 19.000 -0.273 0.000 0.826 26 A HN 0.258 nan 8.150 nan 0.000 0.442 27 A N -0.143 122.481 122.820 -0.326 0.000 1.933 27 A HA -0.205 4.112 4.320 -0.006 0.000 0.218 27 A C 2.011 179.462 177.584 -0.222 0.000 1.175 27 A CA 1.855 53.764 52.037 -0.213 0.000 0.628 27 A CB -0.592 18.523 19.000 0.193 0.000 0.814 27 A HN 0.689 nan 8.150 nan 0.000 0.444 28 E N -0.288 119.774 120.200 -0.229 0.000 2.118 28 E HA -0.192 4.154 4.350 -0.006 0.000 0.195 28 E C 1.733 178.243 176.600 -0.151 0.000 0.992 28 E CA 1.297 57.598 56.400 -0.165 0.000 0.804 28 E CB -0.135 29.435 29.700 -0.217 0.000 0.741 28 E HN 0.514 nan 8.360 nan 0.000 0.458 29 I N 0.442 120.845 120.570 -0.279 0.000 2.252 29 I HA -0.231 3.935 4.170 -0.006 0.000 0.245 29 I C 2.145 178.142 176.117 -0.199 0.000 1.102 29 I CA 1.310 62.418 61.300 -0.321 0.000 1.385 29 I CB -1.151 36.540 38.000 -0.516 0.000 1.064 29 I HN 0.231 nan 8.210 nan 0.000 0.414 30 F N 1.292 121.089 119.950 -0.255 0.000 2.234 30 F HA -0.179 4.346 4.527 -0.004 0.000 0.299 30 F C 2.495 178.227 175.800 -0.113 0.000 1.087 30 F CA 0.529 58.372 58.000 -0.261 0.000 1.340 30 F CB -0.117 38.521 39.000 -0.602 0.000 1.031 30 F HN 0.180 nan 8.300 nan 0.000 0.500 31 E N 0.762 121.026 120.200 0.106 0.000 2.046 31 E HA -0.173 4.173 4.350 -0.006 0.000 0.190 31 E C 2.182 178.841 176.600 0.098 0.000 0.982 31 E CA 1.101 57.584 56.400 0.139 0.000 0.800 31 E CB -0.137 29.634 29.700 0.120 0.000 0.756 31 E HN 0.431 nan 8.360 nan 0.000 0.449 32 I N 0.961 121.570 120.570 0.065 0.000 2.286 32 I HA -0.248 3.918 4.170 -0.006 0.000 0.248 32 I C 1.982 178.150 176.117 0.084 0.000 1.115 32 I CA 1.065 62.416 61.300 0.084 0.000 1.392 32 I CB -0.004 38.060 38.000 0.106 0.000 1.065 32 I HN 0.109 nan 8.210 nan 0.000 0.418 33 L N -0.040 121.214 121.223 0.052 0.000 2.591 33 L HA 0.077 4.413 4.340 -0.006 0.000 0.228 33 L C 0.325 177.239 176.870 0.075 0.000 1.133 33 L CA -0.051 54.820 54.840 0.051 0.000 0.880 33 L CB -0.591 41.476 42.059 0.013 0.000 1.033 33 L HN 0.358 nan 8.230 nan 0.000 0.450 34 N N 0.599 119.355 118.700 0.093 0.000 2.671 34 N HA -0.181 4.555 4.740 -0.006 0.000 0.261 34 N C -1.150 174.406 175.510 0.076 0.000 1.053 34 N CA 0.178 53.283 53.050 0.092 0.000 0.732 34 N CB -0.556 37.975 38.487 0.073 0.000 0.887 34 N HN 0.002 nan 8.380 nan 0.000 0.546 35 V N 2.264 122.229 119.914 0.085 0.000 2.407 35 V HA 0.476 4.593 4.120 -0.006 0.000 0.291 35 V C -1.887 174.231 176.094 0.039 0.000 1.018 35 V CA -1.483 60.808 62.300 -0.015 0.000 0.842 35 V CB 1.914 33.632 31.823 -0.174 0.000 0.996 35 V HN 0.228 nan 8.190 nan 0.000 0.426 36 P HA 0.203 nan 4.420 nan 0.000 0.266 36 P C -0.875 176.470 177.300 0.076 0.000 1.195 36 P CA 0.399 63.540 63.100 0.069 0.000 0.768 36 P CB 0.244 31.961 31.700 0.027 0.000 0.838 37 H N 0.080 119.137 119.070 -0.021 0.000 3.046 37 H HA 0.425 4.977 4.556 -0.006 0.000 0.361 37 H C -1.623 173.787 175.328 0.136 0.000 1.235 37 H CA -0.811 55.235 56.048 -0.003 0.000 1.146 37 H CB 0.931 30.669 29.762 -0.041 0.000 1.859 37 H HN 0.453 nan 8.280 nan 0.000 0.548 38 H N 1.454 120.566 119.070 0.071 0.000 2.457 38 H HA 0.602 5.154 4.556 -0.005 0.000 0.335 38 H C -1.289 174.077 175.328 0.063 0.000 1.115 38 H CA -0.473 55.602 56.048 0.044 0.000 1.219 38 H CB 1.307 31.157 29.762 0.147 0.000 1.471 38 H HN 0.465 nan 8.280 nan 0.000 0.491 39 V N 5.063 124.663 119.914 -0.523 0.000 2.555 39 V HA 0.429 4.545 4.120 -0.006 0.000 0.302 39 V C -0.356 175.366 176.094 -0.620 0.000 1.038 39 V CA -0.718 61.353 62.300 -0.381 0.000 0.887 39 V CB 1.523 33.219 31.823 -0.212 0.000 0.991 39 V HN 0.922 nan 8.190 nan 0.000 0.434 40 E N 2.403 122.357 120.200 -0.410 0.000 2.380 40 E HA 0.482 4.828 4.350 -0.006 0.000 0.281 40 E C -2.042 174.424 176.600 -0.223 0.000 0.999 40 E CA -0.585 55.618 56.400 -0.329 0.000 0.800 40 E CB 2.519 32.042 29.700 -0.294 0.000 1.228 40 E HN 0.394 nan 8.360 nan 0.000 0.436 41 V N 3.693 123.503 119.914 -0.174 0.000 2.368 41 V HA 0.344 4.461 4.120 -0.006 0.000 0.266 41 V C -0.431 175.592 176.094 -0.119 0.000 1.045 41 V CA -0.318 61.911 62.300 -0.119 0.000 0.899 41 V CB 0.921 32.691 31.823 -0.089 0.000 1.006 41 V HN 0.404 nan 8.190 nan 0.000 0.470 42 V N 3.967 123.805 119.914 -0.127 0.000 2.588 42 V HA 0.612 4.728 4.120 -0.006 0.000 0.304 42 V C -0.134 175.934 176.094 -0.044 0.000 1.042 42 V CA -0.417 61.814 62.300 -0.115 0.000 0.877 42 V CB 2.112 33.791 31.823 -0.241 0.000 0.996 42 V HN 0.763 nan 8.190 nan 0.000 0.425 43 S N 2.478 118.175 115.700 -0.005 0.000 2.561 43 S HA 0.682 5.148 4.470 -0.006 0.000 0.303 43 S C 0.879 175.514 174.600 0.057 0.000 1.110 43 S CA 0.194 58.406 58.200 0.021 0.000 1.034 43 S CB 1.880 65.085 63.200 0.010 0.000 1.010 43 S HN 1.057 nan 8.310 nan 0.000 0.482 44 A N 3.968 126.840 122.820 0.088 0.000 2.014 44 A HA -0.001 4.315 4.320 -0.006 0.000 0.218 44 A C 1.858 179.508 177.584 0.109 0.000 1.163 44 A CA 1.082 53.199 52.037 0.133 0.000 0.652 44 A CB -0.369 18.739 19.000 0.180 0.000 0.808 44 A HN 0.880 nan 8.150 nan 0.000 0.449 45 Q N -1.114 118.733 119.800 0.077 0.000 2.204 45 Q HA 0.034 4.370 4.340 -0.006 0.000 0.198 45 Q C 2.045 178.063 176.000 0.031 0.000 0.946 45 Q CA 1.042 56.878 55.803 0.055 0.000 0.859 45 Q CB 0.069 28.816 28.738 0.015 0.000 0.946 45 Q HN 0.594 nan 8.270 nan 0.000 0.474 46 R N -0.104 120.409 120.500 0.022 0.000 2.254 46 R HA 0.048 4.384 4.340 -0.006 0.000 0.193 46 R C 0.585 176.893 176.300 0.013 0.000 0.929 46 R CA 1.153 57.261 56.100 0.012 0.000 1.038 46 R CB 0.833 31.135 30.300 0.004 0.000 1.009 46 R HN 0.101 nan 8.270 nan 0.000 0.512 47 T N -2.112 112.456 114.554 0.023 0.000 3.732 47 T HA 0.244 4.590 4.350 -0.006 0.000 0.234 47 T C -2.149 172.580 174.700 0.049 0.000 1.146 47 T CA -1.497 60.619 62.100 0.027 0.000 1.454 47 T CB 1.152 70.034 68.868 0.023 0.000 0.910 47 T HN -0.155 nan 8.240 nan 0.000 0.640 48 P HA -0.110 nan 4.420 nan 0.000 0.215 48 P C 0.796 178.115 177.300 0.032 0.000 1.153 48 P CA 1.216 64.339 63.100 0.038 0.000 0.853 48 P CB 0.292 31.976 31.700 -0.027 0.000 0.788 49 D N 0.068 120.464 120.400 -0.007 0.000 2.144 49 D HA -0.126 4.510 4.640 -0.006 0.000 0.200 49 D C 2.037 178.410 176.300 0.121 0.000 0.978 49 D CA 1.042 55.048 54.000 0.010 0.000 0.833 49 D CB -0.330 40.461 40.800 -0.015 0.000 0.961 49 D HN 0.309 nan 8.370 nan 0.000 0.470 50 K N 0.759 121.227 120.400 0.113 0.000 2.217 50 K HA -0.054 4.263 4.320 -0.006 0.000 0.202 50 K C 2.227 178.965 176.600 0.230 0.000 1.051 50 K CA 0.296 56.670 56.287 0.146 0.000 0.952 50 K CB -0.005 32.551 32.500 0.094 0.000 0.736 50 K HN 0.079 nan 8.250 nan 0.000 0.453 51 L N 0.202 121.567 121.223 0.237 0.000 2.027 51 L HA -0.125 4.211 4.340 -0.006 0.000 0.206 51 L C 1.976 179.087 176.870 0.402 0.000 1.074 51 L CA 1.166 56.194 54.840 0.312 0.000 0.745 51 L CB -0.293 41.928 42.059 0.270 0.000 0.898 51 L HN 0.090 nan 8.230 nan 0.000 0.433 52 F N -0.016 120.013 119.950 0.132 0.000 2.069 52 F HA -0.280 4.243 4.527 -0.007 0.000 0.298 52 F C 3.083 178.943 175.800 0.100 0.000 1.113 52 F CA 1.804 59.864 58.000 0.099 0.000 1.214 52 F CB -1.061 37.979 39.000 0.066 0.000 0.978 52 F HN 0.181 nan 8.300 nan 0.000 0.474 53 S N -0.400 115.488 115.700 0.312 0.000 2.365 53 S HA -0.294 4.172 4.470 -0.006 0.000 0.225 53 S C 2.134 176.838 174.600 0.173 0.000 1.039 53 S CA 1.632 59.950 58.200 0.197 0.000 1.033 53 S CB -0.872 62.433 63.200 0.174 0.000 0.887 53 S HN 0.336 nan 8.310 nan 0.000 0.447 54 F N 2.285 122.298 119.950 0.105 0.000 2.095 54 F HA -0.003 4.521 4.527 -0.005 0.000 0.298 54 F C 2.317 178.170 175.800 0.087 0.000 1.104 54 F CA 1.494 59.555 58.000 0.102 0.000 1.232 54 F CB -1.057 38.014 39.000 0.118 0.000 0.987 54 F HN 0.262 nan 8.300 nan 0.000 0.475 55 A N 0.195 122.992 122.820 -0.037 0.000 1.902 55 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 55 A C 2.088 179.555 177.584 -0.195 0.000 1.181 55 A CA 1.787 53.720 52.037 -0.173 0.000 0.623 55 A CB -0.926 18.049 19.000 -0.042 0.000 0.818 55 A HN 0.594 nan 8.150 nan 0.000 0.443 56 E N 0.329 120.453 120.200 -0.127 0.000 2.204 56 E HA -0.113 4.233 4.350 -0.006 0.000 0.195 56 E C 1.789 178.321 176.600 -0.113 0.000 0.990 56 E CA 1.301 57.636 56.400 -0.107 0.000 0.821 56 E CB -0.150 29.519 29.700 -0.052 0.000 0.750 56 E HN 0.763 nan 8.360 nan 0.000 0.477 57 S N -0.319 115.296 115.700 -0.142 0.000 2.540 57 S HA 0.360 4.827 4.470 -0.006 0.000 0.218 57 S C 1.825 176.293 174.600 -0.221 0.000 0.977 57 S CA 0.131 58.242 58.200 -0.149 0.000 0.918 57 S CB 0.740 63.877 63.200 -0.104 0.000 0.806 57 S HN 0.232 nan 8.310 nan 0.000 0.496 58 A N 2.685 125.338 122.820 -0.278 0.000 1.892 58 A HA -0.170 4.146 4.320 -0.006 0.000 0.218 58 A C 2.169 179.658 177.584 -0.159 0.000 1.188 58 A CA 1.782 53.683 52.037 -0.227 0.000 0.631 58 A CB -0.677 18.190 19.000 -0.221 0.000 0.822 58 A HN 0.615 nan 8.150 nan 0.000 0.447 59 E N -0.298 119.823 120.200 -0.130 0.000 2.031 59 E HA -0.222 4.124 4.350 -0.006 0.000 0.193 59 E C 2.032 178.545 176.600 -0.145 0.000 0.994 59 E CA 1.346 57.681 56.400 -0.109 0.000 0.800 59 E CB -0.310 29.341 29.700 -0.082 0.000 0.752 59 E HN 0.936 nan 8.360 nan 0.000 0.447 60 E N 0.802 120.915 120.200 -0.145 0.000 2.333 60 E HA -0.176 4.170 4.350 -0.006 0.000 0.198 60 E C 1.253 177.734 176.600 -0.198 0.000 1.007 60 E CA 0.998 57.313 56.400 -0.142 0.000 0.845 60 E CB -0.362 29.270 29.700 -0.113 0.000 0.766 60 E HN 0.265 nan 8.360 nan 0.000 0.507 61 N N 0.081 118.603 118.700 -0.296 0.000 2.412 61 N HA 0.049 4.785 4.740 -0.006 0.000 0.184 61 N C 0.765 175.949 175.510 -0.543 0.000 1.101 61 N CA 0.265 53.042 53.050 -0.455 0.000 0.881 61 N CB 0.526 38.614 38.487 -0.664 0.000 0.969 61 N HN 0.403 nan 8.380 nan 0.000 0.459 62 G N 0.433 109.007 108.800 -0.377 0.000 2.176 62 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.232 62 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.232 62 G C -0.202 174.605 174.900 -0.155 0.000 0.986 62 G CA -0.409 44.538 45.100 -0.254 0.000 0.643 62 G HN 0.375 nan 8.290 nan 0.000 0.522 63 Y N 0.991 121.255 120.300 -0.061 0.000 2.425 63 Y HA 0.328 4.875 4.550 -0.005 0.000 0.331 63 Y C 1.859 177.737 175.900 -0.036 0.000 1.157 63 Y CA 0.212 58.291 58.100 -0.036 0.000 1.372 63 Y CB 0.607 39.049 38.460 -0.031 0.000 1.253 63 Y HN 0.218 nan 8.280 nan 0.000 0.536 64 Q N 1.615 121.509 119.800 0.156 0.000 2.316 64 Q HA 0.235 4.571 4.340 -0.006 0.000 0.235 64 Q C -0.742 175.301 176.000 0.073 0.000 0.863 64 Q CA 0.198 56.046 55.803 0.075 0.000 0.939 64 Q CB 1.307 30.071 28.738 0.043 0.000 1.108 64 Q HN 0.412 nan 8.270 nan 0.000 0.522 65 V N 1.192 121.158 119.914 0.088 0.000 2.932 65 V HA 0.465 4.581 4.120 -0.006 0.000 0.307 65 V C -1.065 175.066 176.094 0.063 0.000 1.147 65 V CA -0.701 61.643 62.300 0.073 0.000 0.951 65 V CB 2.653 34.523 31.823 0.078 0.000 1.031 65 V HN 0.080 nan 8.190 nan 0.000 0.426 66 I N 4.191 124.803 120.570 0.071 0.000 2.498 66 I HA 0.544 4.710 4.170 -0.006 0.000 0.290 66 I C -1.002 175.171 176.117 0.093 0.000 1.032 66 I CA -0.484 60.863 61.300 0.077 0.000 1.073 66 I CB 2.225 40.295 38.000 0.116 0.000 1.251 66 I HN 0.427 nan 8.210 nan 0.000 0.426 67 I N 5.586 126.217 120.570 0.101 0.000 2.354 67 I HA 0.544 4.710 4.170 -0.006 0.000 0.286 67 I C -0.059 176.105 176.117 0.078 0.000 1.007 67 I CA -0.379 60.975 61.300 0.090 0.000 1.167 67 I CB 1.637 39.698 38.000 0.102 0.000 1.320 67 I HN 0.584 nan 8.210 nan 0.000 0.458 68 A N 4.976 127.837 122.820 0.068 0.000 2.318 68 A HA 0.842 5.158 4.320 -0.006 0.000 0.317 68 A C -0.052 177.560 177.584 0.048 0.000 1.159 68 A CA -0.500 51.573 52.037 0.060 0.000 0.799 68 A CB 1.230 20.274 19.000 0.074 0.000 1.194 68 A HN 0.771 nan 8.150 nan 0.000 0.479 69 G N 0.381 109.207 108.800 0.043 0.000 2.416 69 G HA2 0.812 4.768 3.960 -0.006 0.000 0.329 69 G HA3 0.812 4.768 3.960 -0.006 0.000 0.329 69 G C -0.505 174.414 174.900 0.032 0.000 1.173 69 G CA 0.018 45.139 45.100 0.035 0.000 0.929 69 G HN 1.783 nan 8.290 nan 0.000 0.475 70 A N 0.291 123.125 122.820 0.024 0.000 2.605 70 A HA 0.910 5.226 4.320 -0.006 0.000 0.294 70 A C -0.213 177.372 177.584 0.002 0.000 1.062 70 A CA -0.067 51.979 52.037 0.015 0.000 0.682 70 A CB 1.487 20.500 19.000 0.021 0.000 1.278 70 A HN 1.735 nan 8.150 nan 0.000 0.410 71 G N -0.576 108.218 108.800 -0.010 0.000 2.473 71 G HA2 0.799 4.756 3.960 -0.006 0.000 0.321 71 G HA3 0.799 4.756 3.960 -0.006 0.000 0.321 71 G C 0.601 175.481 174.900 -0.034 0.000 1.200 71 G CA 0.245 45.333 45.100 -0.020 0.000 0.963 71 G HN 2.457 nan 8.290 nan 0.000 0.483 72 G N 0.090 108.868 108.800 -0.037 0.000 2.509 72 G HA2 0.248 4.205 3.960 -0.006 0.000 0.259 72 G HA3 0.248 4.205 3.960 -0.006 0.000 0.259 72 G C 0.754 175.629 174.900 -0.042 0.000 1.169 72 G CA 0.343 45.417 45.100 -0.043 0.000 0.953 72 G HN 2.121 nan 8.290 nan 0.000 0.563 73 A N 0.660 123.435 122.820 -0.075 0.000 2.797 73 A HA 0.728 5.044 4.320 -0.006 0.000 0.296 73 A C 0.872 178.339 177.584 -0.196 0.000 1.580 73 A CA 1.408 53.392 52.037 -0.088 0.000 1.277 73 A CB -0.780 18.145 19.000 -0.125 0.000 1.101 73 A HN 2.375 nan 8.150 nan 0.000 0.562 74 A N 2.156 124.963 122.820 -0.021 0.000 2.395 74 A HA 0.416 4.733 4.320 -0.006 0.000 0.286 74 A C 0.572 178.275 177.584 0.198 0.000 1.193 74 A CA -0.089 51.963 52.037 0.026 0.000 0.852 74 A CB -0.420 18.611 19.000 0.051 0.000 1.118 74 A HN 0.939 nan 8.150 nan 0.000 0.524 75 H N 2.221 121.318 119.070 0.045 0.000 2.729 75 H HA 0.003 4.556 4.556 -0.005 0.000 0.263 75 H C 1.714 177.079 175.328 0.062 0.000 0.961 75 H CA 0.254 56.334 56.048 0.054 0.000 1.217 75 H CB 0.320 30.116 29.762 0.056 0.000 1.447 75 H HN 0.646 nan 8.280 nan 0.000 0.496 76 L N 2.582 123.910 121.223 0.175 0.000 1.976 76 L HA -0.141 4.195 4.340 -0.006 0.000 0.223 76 L C -0.994 175.947 176.870 0.118 0.000 1.081 76 L CA 2.095 57.011 54.840 0.127 0.000 0.784 76 L CB -1.085 41.022 42.059 0.080 0.000 0.896 76 L HN 0.068 nan 8.230 nan 0.000 0.438 77 P HA -0.143 nan 4.420 nan 0.000 0.214 77 P C 1.613 178.963 177.300 0.083 0.000 1.163 77 P CA 2.082 65.235 63.100 0.089 0.000 0.889 77 P CB -0.490 31.256 31.700 0.077 0.000 0.790 78 G N -1.023 107.826 108.800 0.082 0.000 2.422 78 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.218 78 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.218 78 G C 1.415 176.345 174.900 0.051 0.000 1.146 78 G CA 0.900 46.035 45.100 0.057 0.000 0.769 78 G HN 0.107 nan 8.290 nan 0.000 0.547 79 M N 0.274 119.921 119.600 0.078 0.000 2.229 79 M HA 0.169 4.646 4.480 -0.006 0.000 0.264 79 M C 2.554 178.883 176.300 0.048 0.000 1.063 79 M CA 0.642 55.992 55.300 0.083 0.000 1.114 79 M CB -0.835 31.858 32.600 0.156 0.000 1.387 79 M HN 0.239 nan 8.290 nan 0.000 0.420 80 I N -0.122 120.497 120.570 0.081 0.000 2.252 80 I HA -0.221 3.945 4.170 -0.006 0.000 0.245 80 I C 2.480 178.610 176.117 0.022 0.000 1.102 80 I CA 1.067 62.416 61.300 0.082 0.000 1.385 80 I CB -0.539 37.557 38.000 0.159 0.000 1.064 80 I HN 0.186 nan 8.210 nan 0.000 0.414 81 A N 0.779 123.616 122.820 0.029 0.000 1.972 81 A HA -0.151 4.165 4.320 -0.006 0.000 0.219 81 A C 2.473 180.044 177.584 -0.021 0.000 1.169 81 A CA 1.772 53.814 52.037 0.009 0.000 0.635 81 A CB -0.689 18.324 19.000 0.022 0.000 0.810 81 A HN 0.442 nan 8.150 nan 0.000 0.446 82 A N -1.191 121.609 122.820 -0.033 0.000 2.067 82 A HA -0.028 4.288 4.320 -0.006 0.000 0.219 82 A C 1.854 179.368 177.584 -0.116 0.000 1.158 82 A CA 1.398 53.400 52.037 -0.058 0.000 0.661 82 A CB -0.104 18.870 19.000 -0.044 0.000 0.801 82 A HN 0.280 nan 8.150 nan 0.000 0.452 83 K N -0.833 119.472 120.400 -0.159 0.000 2.358 83 K HA 0.142 4.458 4.320 -0.006 0.000 0.200 83 K C 0.052 176.561 176.600 -0.151 0.000 1.030 83 K CA 0.439 56.587 56.287 -0.232 0.000 1.097 83 K CB 0.453 32.708 32.500 -0.408 0.000 0.862 83 K HN 0.386 nan 8.250 nan 0.000 0.534 84 T N -0.772 113.724 114.554 -0.096 0.000 2.821 84 T HA 0.427 4.773 4.350 -0.006 0.000 0.306 84 T C -0.104 174.568 174.700 -0.045 0.000 1.313 84 T CA -0.598 61.457 62.100 -0.075 0.000 1.012 84 T CB 1.109 69.930 68.868 -0.078 0.000 1.298 84 T HN -0.058 nan 8.240 nan 0.000 0.502 85 L N 2.164 123.364 121.223 -0.039 0.000 2.607 85 L HA 0.356 4.692 4.340 -0.006 0.000 0.228 85 L C 0.332 177.195 176.870 -0.011 0.000 1.123 85 L CA -0.074 54.752 54.840 -0.023 0.000 0.890 85 L CB 0.669 42.713 42.059 -0.025 0.000 1.103 85 L HN 0.391 nan 8.230 nan 0.000 0.468 86 V N 1.692 121.600 119.914 -0.010 0.000 2.521 86 V HA 0.089 4.206 4.120 -0.006 0.000 0.286 86 V C -1.898 174.210 176.094 0.024 0.000 1.034 86 V CA -1.291 61.016 62.300 0.011 0.000 1.045 86 V CB 0.246 32.082 31.823 0.021 0.000 0.974 86 V HN 0.061 nan 8.190 nan 0.000 0.480 87 P HA 0.057 nan 4.420 nan 0.000 0.262 87 P C -0.700 176.629 177.300 0.048 0.000 1.182 87 P CA 0.310 63.432 63.100 0.037 0.000 0.761 87 P CB 0.333 32.058 31.700 0.041 0.000 0.795 88 V N 5.522 125.464 119.914 0.047 0.000 2.448 88 V HA 0.349 4.465 4.120 -0.006 0.000 0.295 88 V C 0.136 176.262 176.094 0.053 0.000 1.025 88 V CA -0.539 61.796 62.300 0.058 0.000 0.859 88 V CB 1.454 33.313 31.823 0.060 0.000 0.988 88 V HN 0.335 nan 8.190 nan 0.000 0.431 89 L N 4.284 125.541 121.223 0.057 0.000 2.313 89 L HA 0.743 5.079 4.340 -0.006 0.000 0.283 89 L C 0.695 177.592 176.870 0.046 0.000 1.013 89 L CA -0.406 54.462 54.840 0.047 0.000 0.816 89 L CB 1.723 43.809 42.059 0.045 0.000 1.236 89 L HN 0.751 nan 8.230 nan 0.000 0.419 90 G N 2.349 111.173 108.800 0.039 0.000 2.348 90 G HA2 0.555 4.512 3.960 -0.006 0.000 0.312 90 G HA3 0.555 4.512 3.960 -0.006 0.000 0.312 90 G C -0.833 174.082 174.900 0.025 0.000 1.126 90 G CA -0.315 44.808 45.100 0.039 0.000 0.865 90 G HN 0.305 nan 8.290 nan 0.000 0.474 91 V N 4.134 124.061 119.914 0.021 0.000 2.376 91 V HA 0.290 4.406 4.120 -0.006 0.000 0.287 91 V C -2.258 173.839 176.094 0.004 0.000 1.015 91 V CA -1.561 60.742 62.300 0.004 0.000 0.834 91 V CB 2.175 33.995 31.823 -0.004 0.000 1.001 91 V HN 0.581 nan 8.190 nan 0.000 0.428 92 P HA 0.195 nan 4.420 nan 0.000 0.275 92 P C -0.292 176.993 177.300 -0.025 0.000 1.276 92 P CA 0.068 63.162 63.100 -0.009 0.000 0.782 92 P CB 0.757 32.449 31.700 -0.014 0.000 0.851 93 V N 4.535 124.437 119.914 -0.019 0.000 2.649 93 V HA 0.091 4.207 4.120 -0.006 0.000 0.292 93 V C 0.880 176.952 176.094 -0.036 0.000 1.055 93 V CA -0.299 61.986 62.300 -0.026 0.000 1.023 93 V CB 0.929 32.746 31.823 -0.010 0.000 0.992 93 V HN 0.502 nan 8.190 nan 0.000 0.480 94 Q N 2.922 122.696 119.800 -0.044 0.000 2.262 94 Q HA 0.179 4.515 4.340 -0.006 0.000 0.272 94 Q C 0.302 176.278 176.000 -0.040 0.000 1.076 94 Q CA -0.241 55.532 55.803 -0.049 0.000 0.905 94 Q CB 0.618 29.322 28.738 -0.056 0.000 1.182 94 Q HN 0.968 nan 8.270 nan 0.000 0.390 95 S N 2.503 118.177 115.700 -0.043 0.000 2.632 95 S HA 0.472 4.938 4.470 -0.006 0.000 0.271 95 S C 0.900 175.478 174.600 -0.036 0.000 1.260 95 S CA -0.311 57.867 58.200 -0.037 0.000 1.010 95 S CB 1.690 64.865 63.200 -0.041 0.000 0.965 95 S HN 0.707 nan 8.310 nan 0.000 0.534 96 A N 2.456 125.259 122.820 -0.028 0.000 1.835 96 A HA 0.143 4.459 4.320 -0.006 0.000 0.215 96 A C 2.389 179.956 177.584 -0.028 0.000 1.199 96 A CA 1.873 53.895 52.037 -0.025 0.000 0.615 96 A CB -1.726 17.263 19.000 -0.019 0.000 0.838 96 A HN 1.355 nan 8.150 nan 0.000 0.444 97 A N -0.692 122.111 122.820 -0.027 0.000 1.855 97 A HA 0.070 4.386 4.320 -0.006 0.000 0.215 97 A C 1.863 179.426 177.584 -0.036 0.000 1.191 97 A CA 1.498 53.518 52.037 -0.027 0.000 0.613 97 A CB -0.525 18.462 19.000 -0.023 0.000 0.829 97 A HN 0.463 nan 8.150 nan 0.000 0.442 98 L N -0.139 121.056 121.223 -0.046 0.000 2.685 98 L HA 0.128 4.464 4.340 -0.006 0.000 0.233 98 L C 0.367 177.190 176.870 -0.078 0.000 1.173 98 L CA 0.056 54.858 54.840 -0.064 0.000 0.961 98 L CB -0.084 41.929 42.059 -0.077 0.000 1.217 98 L HN 0.299 nan 8.230 nan 0.000 0.478 99 S N 1.004 116.666 115.700 -0.063 0.000 3.486 99 S HA -0.246 4.220 4.470 -0.006 0.000 0.371 99 S C 1.449 176.001 174.600 -0.079 0.000 1.001 99 S CA 0.770 58.931 58.200 -0.064 0.000 1.164 99 S CB -1.364 61.800 63.200 -0.060 0.000 0.911 99 S HN 0.923 nan 8.310 nan 0.000 0.472 100 G N -1.922 106.829 108.800 -0.082 0.000 2.179 100 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.260 100 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.260 100 G C 0.753 175.572 174.900 -0.136 0.000 0.977 100 G CA 0.350 45.397 45.100 -0.089 0.000 0.641 100 G HN 0.929 nan 8.290 nan 0.000 0.533 101 V N 2.065 121.865 119.914 -0.190 0.000 2.515 101 V HA -0.120 3.996 4.120 -0.006 0.000 0.250 101 V C 2.748 178.585 176.094 -0.429 0.000 1.058 101 V CA 2.782 64.865 62.300 -0.362 0.000 1.064 101 V CB -0.344 31.249 31.823 -0.382 0.000 0.675 101 V HN 0.730 nan 8.190 nan 0.000 0.461 102 D N -0.472 119.793 120.400 -0.226 0.000 2.183 102 D HA -0.115 4.522 4.640 -0.006 0.000 0.203 102 D C 2.078 178.346 176.300 -0.052 0.000 0.969 102 D CA 1.445 55.373 54.000 -0.120 0.000 0.842 102 D CB -0.535 40.231 40.800 -0.057 0.000 0.957 102 D HN 0.404 nan 8.370 nan 0.000 0.484 103 S N 0.289 115.952 115.700 -0.062 0.000 2.368 103 S HA -0.068 4.399 4.470 -0.006 0.000 0.224 103 S C 1.787 176.392 174.600 0.009 0.000 1.029 103 S CA 0.614 58.803 58.200 -0.019 0.000 0.988 103 S CB -0.398 62.784 63.200 -0.030 0.000 0.838 103 S HN 0.228 nan 8.310 nan 0.000 0.462 104 L N 0.951 122.157 121.223 -0.028 0.000 1.994 104 L HA -0.090 4.246 4.340 -0.006 0.000 0.208 104 L C 2.057 179.036 176.870 0.182 0.000 1.071 104 L CA 1.885 56.745 54.840 0.033 0.000 0.745 104 L CB -0.913 41.129 42.059 -0.028 0.000 0.892 104 L HN 0.215 nan 8.230 nan 0.000 0.431 105 Y N 0.080 120.390 120.300 0.017 0.000 2.224 105 Y HA -0.139 4.409 4.550 -0.003 0.000 0.289 105 Y C 3.019 178.938 175.900 0.033 0.000 1.146 105 Y CA 0.979 59.091 58.100 0.021 0.000 1.182 105 Y CB -1.565 36.907 38.460 0.020 0.000 0.983 105 Y HN 0.502 nan 8.280 nan 0.000 0.524 106 S N -0.743 115.082 115.700 0.209 0.000 2.481 106 S HA -0.044 4.422 4.470 -0.006 0.000 0.231 106 S C 1.807 176.487 174.600 0.133 0.000 0.996 106 S CA 0.870 59.167 58.200 0.162 0.000 0.942 106 S CB -0.640 62.658 63.200 0.164 0.000 0.768 106 S HN 0.421 nan 8.310 nan 0.000 0.520 107 I N 0.030 120.671 120.570 0.117 0.000 2.685 107 I HA 0.096 4.262 4.170 -0.006 0.000 0.251 107 I C 2.421 178.585 176.117 0.078 0.000 1.102 107 I CA 0.404 61.759 61.300 0.091 0.000 1.442 107 I CB -0.260 37.784 38.000 0.074 0.000 1.194 107 I HN 0.229 nan 8.210 nan 0.000 0.448 108 V N 0.796 120.763 119.914 0.087 0.000 2.548 108 V HA -0.119 3.998 4.120 -0.006 0.000 0.249 108 V C 1.505 177.625 176.094 0.044 0.000 1.055 108 V CA 1.361 63.701 62.300 0.066 0.000 1.065 108 V CB -0.325 31.545 31.823 0.079 0.000 0.681 108 V HN 0.385 nan 8.190 nan 0.000 0.462 109 Q N 0.723 120.549 119.800 0.043 0.000 2.380 109 Q HA 0.165 4.501 4.340 -0.006 0.000 0.254 109 Q C -0.035 175.970 176.000 0.007 0.000 0.927 109 Q CA 0.123 55.927 55.803 0.003 0.000 0.950 109 Q CB -0.205 28.514 28.738 -0.032 0.000 1.206 109 Q HN 0.466 nan 8.270 nan 0.000 0.414 110 M N 2.357 121.966 119.600 0.015 0.000 2.219 110 M HA 0.199 4.676 4.480 -0.006 0.000 0.353 110 M C -1.573 174.729 176.300 0.002 0.000 1.304 110 M CA -1.567 53.739 55.300 0.012 0.000 1.115 110 M CB -0.170 32.440 32.600 0.017 0.000 1.664 110 M HN 0.047 nan 8.290 nan 0.000 0.459 111 P HA 0.239 nan 4.420 nan 0.000 0.277 111 P C -0.460 176.839 177.300 -0.002 0.000 1.271 111 P CA -0.651 62.446 63.100 -0.005 0.000 0.795 111 P CB 0.681 32.377 31.700 -0.006 0.000 1.101 112 R N -0.400 120.098 120.500 -0.003 0.000 2.504 112 R HA 0.236 4.572 4.340 -0.006 0.000 0.291 112 R C 1.021 177.320 176.300 -0.001 0.000 0.974 112 R CA 1.496 57.595 56.100 -0.002 0.000 1.077 112 R CB -0.727 29.571 30.300 -0.002 0.000 0.926 112 R HN 0.848 nan 8.270 nan 0.000 0.407 113 G N 3.567 112.367 108.800 -0.000 0.000 2.612 113 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.200 113 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.200 113 G C -0.478 174.421 174.900 -0.002 0.000 1.053 113 G CA -0.142 44.957 45.100 -0.001 0.000 0.707 113 G HN 0.512 nan 8.290 nan 0.000 0.497 114 I N 3.824 124.395 120.570 0.000 0.000 2.476 114 I HA 0.514 4.680 4.170 -0.006 0.000 0.281 114 I C -2.171 173.951 176.117 0.008 0.000 1.040 114 I CA -2.380 58.921 61.300 0.001 0.000 1.094 114 I CB 2.312 40.311 38.000 -0.002 0.000 1.219 114 I HN 0.077 nan 8.210 nan 0.000 0.450 115 P HA 0.600 nan 4.420 nan 0.000 0.283 115 P C -1.250 176.064 177.300 0.023 0.000 1.278 115 P CA -0.626 62.483 63.100 0.016 0.000 0.834 115 P CB 2.513 34.222 31.700 0.015 0.000 1.150 116 V N 0.157 120.087 119.914 0.027 0.000 2.624 116 V HA 0.373 4.490 4.120 -0.006 0.000 0.294 116 V C 0.424 176.538 176.094 0.033 0.000 1.077 116 V CA -0.676 61.645 62.300 0.034 0.000 0.905 116 V CB 1.682 33.530 31.823 0.042 0.000 1.025 116 V HN 0.847 nan 8.190 nan 0.000 0.440 117 G N 2.820 111.639 108.800 0.033 0.000 2.356 117 G HA2 0.460 4.416 3.960 -0.006 0.000 0.273 117 G HA3 0.460 4.416 3.960 -0.006 0.000 0.273 117 G C 0.059 174.976 174.900 0.029 0.000 1.213 117 G CA 0.121 45.238 45.100 0.029 0.000 0.955 117 G HN 0.578 nan 8.290 nan 0.000 0.454 118 T N 3.751 118.322 114.554 0.028 0.000 2.829 118 T HA 0.515 4.861 4.350 -0.006 0.000 0.282 118 T C 0.213 174.924 174.700 0.018 0.000 0.990 118 T CA -0.563 61.553 62.100 0.028 0.000 1.028 118 T CB 1.525 70.415 68.868 0.037 0.000 0.951 118 T HN 0.111 nan 8.240 nan 0.000 0.460 119 L N 1.415 122.643 121.223 0.009 0.000 2.347 119 L HA 0.736 5.072 4.340 -0.006 0.000 0.268 119 L C 0.980 177.845 176.870 -0.008 0.000 1.019 119 L CA -1.110 53.728 54.840 -0.003 0.000 0.806 119 L CB 0.612 42.661 42.059 -0.017 0.000 1.339 119 L HN 0.774 nan 8.230 nan 0.000 0.463 120 A N 0.460 123.269 122.820 -0.020 0.000 2.492 120 A HA 0.216 4.532 4.320 -0.006 0.000 0.236 120 A C 0.295 177.856 177.584 -0.039 0.000 1.078 120 A CA -0.106 51.914 52.037 -0.027 0.000 0.773 120 A CB -0.324 18.654 19.000 -0.037 0.000 1.023 120 A HN 0.538 nan 8.150 nan 0.000 0.504 121 I N 1.554 122.099 120.570 -0.043 0.000 2.648 121 I HA 0.379 4.546 4.170 -0.006 0.000 0.284 121 I C 1.330 177.403 176.117 -0.074 0.000 1.153 121 I CA 1.534 62.802 61.300 -0.054 0.000 1.426 121 I CB -0.269 37.695 38.000 -0.059 0.000 1.381 121 I HN 1.185 nan 8.210 nan 0.000 0.571 122 G N 5.330 114.083 108.800 -0.078 0.000 2.642 122 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.231 122 G HA3 -0.276 3.680 3.960 -0.006 0.000 0.231 122 G C 0.462 175.272 174.900 -0.150 0.000 1.338 122 G CA 0.120 45.154 45.100 -0.110 0.000 0.883 122 G HN 0.672 nan 8.290 nan 0.000 0.570 123 K N 0.116 120.367 120.400 -0.248 0.000 2.103 123 K HA 0.024 4.340 4.320 -0.006 0.000 0.207 123 K C 3.046 179.445 176.600 -0.335 0.000 1.048 123 K CA 2.076 58.111 56.287 -0.421 0.000 0.930 123 K CB -0.333 31.642 32.500 -0.875 0.000 0.716 123 K HN 0.814 nan 8.250 nan 0.000 0.444 124 A N 1.171 123.842 122.820 -0.249 0.000 1.972 124 A HA -0.075 4.242 4.320 -0.006 0.000 0.219 124 A C 2.400 179.919 177.584 -0.108 0.000 1.169 124 A CA 1.792 53.734 52.037 -0.159 0.000 0.635 124 A CB -0.976 17.954 19.000 -0.116 0.000 0.810 124 A HN 0.438 nan 8.150 nan 0.000 0.446 125 G N -0.786 107.953 108.800 -0.102 0.000 2.421 125 G HA2 0.122 4.078 3.960 -0.006 0.000 0.217 125 G HA3 0.122 4.078 3.960 -0.006 0.000 0.217 125 G C 1.666 176.520 174.900 -0.076 0.000 1.143 125 G CA 1.162 46.219 45.100 -0.072 0.000 0.784 125 G HN 0.708 nan 8.290 nan 0.000 0.541 126 A N 1.445 124.213 122.820 -0.087 0.000 1.858 126 A HA 0.253 4.569 4.320 -0.006 0.000 0.216 126 A C 2.836 180.352 177.584 -0.113 0.000 1.190 126 A CA 2.304 54.295 52.037 -0.077 0.000 0.617 126 A CB -0.945 18.033 19.000 -0.037 0.000 0.827 126 A HN 0.737 nan 8.150 nan 0.000 0.443 127 A N 0.128 122.893 122.820 -0.091 0.000 1.883 127 A HA -0.249 4.067 4.320 -0.006 0.000 0.217 127 A C 1.944 179.422 177.584 -0.176 0.000 1.186 127 A CA 1.837 53.798 52.037 -0.126 0.000 0.624 127 A CB -0.975 18.000 19.000 -0.042 0.000 0.822 127 A HN 0.729 nan 8.150 nan 0.000 0.444 128 N N -0.126 118.505 118.700 -0.116 0.000 2.166 128 N HA -0.098 4.638 4.740 -0.006 0.000 0.186 128 N C 1.954 177.403 175.510 -0.103 0.000 1.019 128 N CA 0.925 53.916 53.050 -0.099 0.000 0.856 128 N CB -0.234 38.221 38.487 -0.053 0.000 0.993 128 N HN 0.513 nan 8.380 nan 0.000 0.426 129 A N 1.137 123.900 122.820 -0.096 0.000 1.972 129 A HA -0.031 4.285 4.320 -0.006 0.000 0.219 129 A C 2.290 179.819 177.584 -0.092 0.000 1.169 129 A CA 1.654 53.652 52.037 -0.066 0.000 0.635 129 A CB -0.607 18.366 19.000 -0.045 0.000 0.810 129 A HN 0.366 nan 8.150 nan 0.000 0.446 130 A N -0.383 122.291 122.820 -0.243 0.000 1.897 130 A HA 0.058 4.374 4.320 -0.006 0.000 0.215 130 A C 2.151 179.600 177.584 -0.224 0.000 1.181 130 A CA 1.297 53.053 52.037 -0.467 0.000 0.620 130 A CB -0.520 17.867 19.000 -1.021 0.000 0.821 130 A HN 0.448 nan 8.150 nan 0.000 0.443 131 L N -1.025 120.048 121.223 -0.251 0.000 2.046 131 L HA -0.162 4.174 4.340 -0.006 0.000 0.208 131 L C 2.544 179.364 176.870 -0.084 0.000 1.077 131 L CA 1.093 55.801 54.840 -0.219 0.000 0.747 131 L CB -0.443 41.450 42.059 -0.278 0.000 0.896 131 L HN 0.451 nan 8.230 nan 0.000 0.432 132 L N 0.096 121.290 121.223 -0.050 0.000 2.046 132 L HA -0.143 4.193 4.340 -0.006 0.000 0.208 132 L C 2.605 179.499 176.870 0.040 0.000 1.077 132 L CA 2.029 56.869 54.840 -0.001 0.000 0.747 132 L CB -0.740 41.322 42.059 0.004 0.000 0.896 132 L HN 0.149 nan 8.230 nan 0.000 0.432 133 A N -0.623 122.243 122.820 0.077 0.000 1.933 133 A HA -0.080 4.236 4.320 -0.006 0.000 0.218 133 A C 2.438 180.099 177.584 0.129 0.000 1.175 133 A CA 1.679 53.795 52.037 0.132 0.000 0.628 133 A CB -1.083 18.062 19.000 0.243 0.000 0.814 133 A HN 0.557 nan 8.150 nan 0.000 0.444 134 A N -0.603 122.305 122.820 0.147 0.000 1.933 134 A HA -0.195 4.121 4.320 -0.006 0.000 0.218 134 A C 2.087 179.706 177.584 0.058 0.000 1.175 134 A CA 1.574 53.674 52.037 0.105 0.000 0.628 134 A CB -0.511 18.536 19.000 0.078 0.000 0.814 134 A HN 0.663 nan 8.150 nan 0.000 0.444 135 Q N -0.674 119.150 119.800 0.041 0.000 2.230 135 Q HA 0.004 4.340 4.340 -0.006 0.000 0.202 135 Q C 1.902 177.946 176.000 0.074 0.000 0.963 135 Q CA 1.074 56.905 55.803 0.047 0.000 0.866 135 Q CB -0.222 28.535 28.738 0.031 0.000 0.931 135 Q HN 0.736 nan 8.270 nan 0.000 0.452 136 I N 0.438 121.052 120.570 0.073 0.000 2.252 136 I HA -0.262 3.904 4.170 -0.006 0.000 0.245 136 I C 2.051 178.231 176.117 0.105 0.000 1.102 136 I CA 1.053 62.403 61.300 0.084 0.000 1.385 136 I CB -0.115 37.930 38.000 0.076 0.000 1.064 136 I HN 0.202 nan 8.210 nan 0.000 0.414 137 L N 0.455 121.733 121.223 0.092 0.000 2.072 137 L HA -0.118 4.219 4.340 -0.006 0.000 0.205 137 L C 2.810 179.748 176.870 0.115 0.000 1.079 137 L CA 1.079 55.976 54.840 0.095 0.000 0.752 137 L CB -0.765 41.327 42.059 0.054 0.000 0.906 137 L HN 0.198 nan 8.230 nan 0.000 0.436 138 A N -0.357 122.529 122.820 0.110 0.000 2.076 138 A HA -0.211 4.105 4.320 -0.006 0.000 0.220 138 A C 2.296 179.954 177.584 0.125 0.000 1.160 138 A CA 2.134 54.256 52.037 0.143 0.000 0.653 138 A CB -0.878 18.227 19.000 0.174 0.000 0.801 138 A HN 0.391 nan 8.150 nan 0.000 0.455 139 T N -0.805 113.803 114.554 0.090 0.000 2.803 139 T HA -0.153 4.193 4.350 -0.006 0.000 0.269 139 T C 0.718 175.263 174.700 -0.259 0.000 1.052 139 T CA 1.982 64.052 62.100 -0.050 0.000 1.136 139 T CB -0.315 68.557 68.868 0.006 0.000 0.864 139 T HN 0.780 nan 8.240 nan 0.000 0.467 140 H N -0.063 119.020 119.070 0.021 0.000 2.562 140 H HA 0.391 4.943 4.556 -0.006 0.000 0.249 140 H C -0.814 174.523 175.328 0.015 0.000 1.195 140 H CA -0.564 55.489 56.048 0.008 0.000 0.938 140 H CB 0.533 30.299 29.762 0.007 0.000 1.891 140 H HN 0.028 nan 8.280 nan 0.000 0.595 141 D N 0.807 121.260 120.400 0.087 0.000 2.351 141 D HA 0.042 4.678 4.640 -0.006 0.000 0.235 141 D C 0.559 176.907 176.300 0.079 0.000 1.331 141 D CA -0.320 53.727 54.000 0.079 0.000 0.959 141 D CB 0.651 41.501 40.800 0.084 0.000 1.432 141 D HN -0.055 nan 8.370 nan 0.000 0.544 142 K N 1.341 121.768 120.400 0.046 0.000 2.152 142 K HA -0.159 4.158 4.320 -0.006 0.000 0.206 142 K C 1.492 178.156 176.600 0.107 0.000 1.048 142 K CA 0.909 57.226 56.287 0.050 0.000 0.933 142 K CB 0.264 32.769 32.500 0.008 0.000 0.721 142 K HN 0.537 nan 8.250 nan 0.000 0.447 143 E N 0.586 120.835 120.200 0.081 0.000 2.047 143 E HA -0.150 4.196 4.350 -0.006 0.000 0.191 143 E C 1.950 178.603 176.600 0.088 0.000 0.987 143 E CA 0.627 57.073 56.400 0.077 0.000 0.799 143 E CB -0.040 29.694 29.700 0.056 0.000 0.752 143 E HN 0.086 nan 8.360 nan 0.000 0.449 144 L N 0.378 121.653 121.223 0.088 0.000 2.083 144 L HA -0.175 4.161 4.340 -0.006 0.000 0.209 144 L C 2.169 179.089 176.870 0.084 0.000 1.083 144 L CA 2.217 57.103 54.840 0.076 0.000 0.752 144 L CB -0.695 41.404 42.059 0.066 0.000 0.899 144 L HN 0.232 nan 8.230 nan 0.000 0.433 145 H N -1.219 117.870 119.070 0.033 0.000 2.387 145 H HA -0.214 4.338 4.556 -0.006 0.000 0.299 145 H C 2.228 177.581 175.328 0.043 0.000 1.099 145 H CA 2.066 58.133 56.048 0.032 0.000 1.315 145 H CB 0.133 29.906 29.762 0.019 0.000 1.380 145 H HN 0.469 nan 8.280 nan 0.000 0.513 146 Q N 0.652 120.532 119.800 0.133 0.000 2.083 146 Q HA -0.047 4.289 4.340 -0.006 0.000 0.198 146 Q C 2.241 178.269 176.000 0.047 0.000 0.969 146 Q CA 1.481 57.339 55.803 0.091 0.000 0.838 146 Q CB -0.041 28.759 28.738 0.103 0.000 0.900 146 Q HN 0.466 nan 8.270 nan 0.000 0.436 147 R N -0.427 120.106 120.500 0.055 0.000 2.092 147 R HA -0.041 4.296 4.340 -0.006 0.000 0.231 147 R C 2.371 178.720 176.300 0.082 0.000 1.119 147 R CA 1.200 57.342 56.100 0.071 0.000 0.970 147 R CB -0.404 29.937 30.300 0.069 0.000 0.864 147 R HN 0.296 nan 8.270 nan 0.000 0.440 148 L N 0.666 121.901 121.223 0.019 0.000 2.083 148 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 148 L C 1.973 178.875 176.870 0.052 0.000 1.083 148 L CA 1.320 56.166 54.840 0.009 0.000 0.752 148 L CB -0.278 41.725 42.059 -0.094 0.000 0.899 148 L HN 0.222 nan 8.230 nan 0.000 0.433 149 N N -0.656 118.020 118.700 -0.040 0.000 2.331 149 N HA -0.172 4.564 4.740 -0.006 0.000 0.180 149 N C 1.416 176.958 175.510 0.054 0.000 1.019 149 N CA 0.828 53.869 53.050 -0.015 0.000 0.881 149 N CB 0.182 38.635 38.487 -0.056 0.000 0.972 149 N HN 0.209 nan 8.380 nan 0.000 0.435 150 D N -0.743 119.704 120.400 0.077 0.000 2.117 150 D HA -0.155 4.481 4.640 -0.006 0.000 0.198 150 D C 1.397 177.758 176.300 0.103 0.000 0.982 150 D CA 0.623 54.669 54.000 0.077 0.000 0.828 150 D CB -0.394 40.455 40.800 0.082 0.000 0.967 150 D HN 0.393 nan 8.370 nan 0.000 0.464 151 W N 2.242 123.531 121.300 -0.018 0.000 2.355 151 W HA -0.129 4.526 4.660 -0.008 0.000 0.309 151 W C 2.432 178.939 176.519 -0.019 0.000 1.206 151 W CA 1.364 58.700 57.345 -0.015 0.000 1.284 151 W CB -0.003 29.449 29.460 -0.014 0.000 1.145 151 W HN -0.180 nan 8.180 nan 0.000 0.502 152 R N 0.296 120.944 120.500 0.247 0.000 2.096 152 R HA -0.141 4.195 4.340 -0.006 0.000 0.235 152 R C 2.143 178.401 176.300 -0.070 0.000 1.127 152 R CA 1.607 57.758 56.100 0.085 0.000 0.968 152 R CB -0.499 29.887 30.300 0.144 0.000 0.861 152 R HN 0.268 nan 8.270 nan 0.000 0.440 153 K N 0.283 120.661 120.400 -0.037 0.000 2.032 153 K HA -0.127 4.189 4.320 -0.006 0.000 0.209 153 K C 2.159 178.690 176.600 -0.114 0.000 1.048 153 K CA 1.565 57.819 56.287 -0.055 0.000 0.927 153 K CB -0.186 32.299 32.500 -0.024 0.000 0.712 153 K HN 0.124 nan 8.250 nan 0.000 0.441 154 A N 1.504 124.222 122.820 -0.170 0.000 1.902 154 A HA -0.191 4.126 4.320 -0.006 0.000 0.217 154 A C 2.102 179.510 177.584 -0.293 0.000 1.181 154 A CA 1.295 53.200 52.037 -0.221 0.000 0.623 154 A CB -0.313 18.534 19.000 -0.254 0.000 0.818 154 A HN 0.227 nan 8.150 nan 0.000 0.443 155 Q N -0.417 119.114 119.800 -0.448 0.000 2.119 155 Q HA -0.101 4.235 4.340 -0.006 0.000 0.201 155 Q C 2.105 177.965 176.000 -0.234 0.000 0.972 155 Q CA 1.927 57.469 55.803 -0.435 0.000 0.847 155 Q CB -1.200 27.145 28.738 -0.656 0.000 0.903 155 Q HN 0.639 nan 8.270 nan 0.000 0.433 156 T N 1.983 116.431 114.554 -0.177 0.000 2.732 156 T HA -0.098 4.248 4.350 -0.006 0.000 0.261 156 T C 1.380 176.027 174.700 -0.088 0.000 1.040 156 T CA 1.272 63.309 62.100 -0.104 0.000 1.145 156 T CB -0.212 68.613 68.868 -0.071 0.000 0.866 156 T HN 0.222 nan 8.240 nan 0.000 0.427 157 D N 0.769 121.116 120.400 -0.089 0.000 2.178 157 D HA -0.105 4.532 4.640 -0.006 0.000 0.201 157 D C 2.119 178.376 176.300 -0.073 0.000 0.980 157 D CA 0.885 54.843 54.000 -0.069 0.000 0.842 157 D CB -0.198 40.565 40.800 -0.063 0.000 0.948 157 D HN 0.564 nan 8.370 nan 0.000 0.472 158 E N 0.578 120.720 120.200 -0.097 0.000 2.085 158 E HA -0.154 4.192 4.350 -0.006 0.000 0.194 158 E C 2.035 178.593 176.600 -0.070 0.000 0.994 158 E CA 0.935 57.282 56.400 -0.088 0.000 0.801 158 E CB 0.214 29.844 29.700 -0.116 0.000 0.743 158 E HN 0.020 nan 8.360 nan 0.000 0.453 159 V N 1.102 120.973 119.914 -0.072 0.000 2.323 159 V HA -0.218 3.898 4.120 -0.006 0.000 0.244 159 V C 2.459 178.528 176.094 -0.043 0.000 1.041 159 V CA 1.329 63.596 62.300 -0.055 0.000 1.025 159 V CB -0.456 31.334 31.823 -0.055 0.000 0.656 159 V HN 0.325 nan 8.190 nan 0.000 0.451 160 L N 0.829 122.026 121.223 -0.044 0.000 2.012 160 L HA -0.209 4.127 4.340 -0.006 0.000 0.210 160 L C 2.494 179.346 176.870 -0.030 0.000 1.073 160 L CA 2.166 56.986 54.840 -0.034 0.000 0.748 160 L CB -0.723 41.316 42.059 -0.033 0.000 0.891 160 L HN 0.566 nan 8.230 nan 0.000 0.431 161 E N -0.728 119.452 120.200 -0.034 0.000 2.485 161 E HA -0.053 4.294 4.350 -0.006 0.000 0.194 161 E C -0.059 176.525 176.600 -0.027 0.000 1.098 161 E CA 0.182 56.565 56.400 -0.029 0.000 0.878 161 E CB -0.084 29.598 29.700 -0.030 0.000 0.939 161 E HN 0.451 nan 8.360 nan 0.000 0.503 162 N N 1.502 120.185 118.700 -0.029 0.000 2.664 162 N HA 0.081 4.817 4.740 -0.006 0.000 0.287 162 N C -1.978 173.518 175.510 -0.024 0.000 1.869 162 N CA -0.618 52.416 53.050 -0.026 0.000 0.832 162 N CB 1.357 39.827 38.487 -0.029 0.000 1.293 162 N HN 0.186 nan 8.380 nan 0.000 0.498 163 P HA -0.069 nan 4.420 nan 0.000 0.218 163 P C 0.060 177.350 177.300 -0.016 0.000 1.149 163 P CA 1.064 64.153 63.100 -0.019 0.000 0.817 163 P CB 0.491 32.181 31.700 -0.016 0.000 0.785 164 D N 1.035 121.426 120.400 -0.015 0.000 2.396 164 D HA 0.114 4.750 4.640 -0.006 0.000 0.225 164 D C -1.053 175.239 176.300 -0.014 0.000 1.121 164 D CA -2.281 51.711 54.000 -0.013 0.000 0.853 164 D CB 1.065 41.858 40.800 -0.012 0.000 1.043 164 D HN 0.066 nan 8.370 nan 0.000 0.500 165 P HA -0.053 nan 4.420 nan 0.000 0.226 165 P C 0.200 177.493 177.300 -0.012 0.000 1.153 165 P CA 0.253 63.344 63.100 -0.014 0.000 0.777 165 P CB 0.566 32.257 31.700 -0.014 0.000 0.794 166 R N 0.326 120.819 120.500 -0.011 0.000 2.738 166 R HA 0.397 4.734 4.340 -0.006 0.000 0.268 166 R C 1.043 177.338 176.300 -0.010 0.000 1.062 166 R CA -0.035 56.059 56.100 -0.010 0.000 1.158 166 R CB 0.021 30.316 30.300 -0.009 0.000 1.046 166 R HN 0.044 nan 8.270 nan 0.000 0.493 167 G N 0.445 109.240 108.800 -0.009 0.000 2.442 167 G HA2 0.379 4.335 3.960 -0.006 0.000 0.249 167 G HA3 0.379 4.335 3.960 -0.006 0.000 0.249 167 G C 0.023 174.919 174.900 -0.008 0.000 1.263 167 G CA -0.302 44.793 45.100 -0.008 0.000 0.846 167 G HN 0.701 nan 8.290 nan 0.000 0.555 168 A N 0.000 122.815 122.820 -0.008 0.000 2.254 168 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 168 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 168 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486