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 2z3j_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAELVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGKC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVWE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.302 177.300 0.004 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 L N 0.962 122.187 121.223 0.003 0.000 2.452 3 L HA 0.517 4.857 4.340 0.000 0.000 0.267 3 L C 1.754 178.625 176.870 0.002 0.000 1.188 3 L CA 0.442 55.283 54.840 0.003 0.000 0.821 3 L CB 1.131 43.191 42.059 0.003 0.000 1.102 3 L HN 0.803 nan 8.230 nan 0.000 0.470 4 S N 1.788 117.489 115.700 0.002 0.000 2.589 4 S HA 0.043 4.513 4.470 0.000 0.000 0.265 4 S C 0.865 175.464 174.600 -0.001 0.000 1.342 4 S CA -0.017 58.184 58.200 0.001 0.000 1.005 4 S CB 0.462 63.663 63.200 0.001 0.000 0.909 4 S HN 0.693 nan 8.310 nan 0.000 0.555 5 Q N 0.556 120.354 119.800 -0.002 0.000 2.061 5 Q HA -0.208 4.133 4.340 0.000 0.000 0.204 5 Q C 1.881 177.876 176.000 -0.007 0.000 0.984 5 Q CA 1.997 57.797 55.803 -0.005 0.000 0.846 5 Q CB -0.341 28.394 28.738 -0.005 0.000 0.902 5 Q HN 0.926 nan 8.270 nan 0.000 0.421 6 E N 0.044 120.239 120.200 -0.007 0.000 2.110 6 E HA -0.193 4.158 4.350 0.000 0.000 0.193 6 E C 1.911 178.506 176.600 -0.008 0.000 0.988 6 E CA 1.152 57.546 56.400 -0.010 0.000 0.804 6 E CB 0.095 29.790 29.700 -0.008 0.000 0.745 6 E HN 0.443 nan 8.360 nan 0.000 0.458 7 E N 0.065 120.263 120.200 -0.004 0.000 2.077 7 E HA -0.133 4.217 4.350 0.000 0.000 0.193 7 E C 2.178 178.776 176.600 -0.003 0.000 0.989 7 E CA 1.085 57.483 56.400 -0.002 0.000 0.800 7 E CB 0.046 29.747 29.700 0.002 0.000 0.746 7 E HN 0.040 nan 8.360 nan 0.000 0.452 8 S N 0.348 116.046 115.700 -0.003 0.000 2.382 8 S HA -0.144 4.326 4.470 0.000 0.000 0.228 8 S C 2.081 176.677 174.600 -0.007 0.000 1.027 8 S CA 1.427 59.625 58.200 -0.004 0.000 0.991 8 S CB -0.342 62.856 63.200 -0.004 0.000 0.823 8 S HN 0.294 nan 8.310 nan 0.000 0.469 9 T N 2.918 117.465 114.554 -0.011 0.000 2.833 9 T HA 0.013 4.363 4.350 0.000 0.000 0.269 9 T C 1.682 176.372 174.700 -0.017 0.000 1.054 9 T CA 0.886 62.976 62.100 -0.016 0.000 1.135 9 T CB -0.398 68.457 68.868 -0.023 0.000 0.869 9 T HN 0.282 nan 8.240 nan 0.000 0.466 10 L N 0.166 121.381 121.223 -0.013 0.000 2.017 10 L HA -0.039 4.301 4.340 0.000 0.000 0.208 10 L C 2.459 179.327 176.870 -0.003 0.000 1.073 10 L CA 1.270 56.104 54.840 -0.009 0.000 0.745 10 L CB -0.598 41.460 42.059 -0.003 0.000 0.894 10 L HN 0.260 nan 8.230 nan 0.000 0.432 11 I N -0.107 120.462 120.570 -0.001 0.000 2.163 11 I HA -0.307 3.863 4.170 0.000 0.000 0.243 11 I C 2.509 178.626 176.117 -0.000 0.000 1.085 11 I CA 1.450 62.751 61.300 0.002 0.000 1.347 11 I CB -0.351 37.651 38.000 0.002 0.000 1.044 11 I HN 0.300 nan 8.210 nan 0.000 0.408 12 E N 0.405 120.602 120.200 -0.004 0.000 2.038 12 E HA -0.236 4.114 4.350 0.000 0.000 0.195 12 E C 2.389 178.984 176.600 -0.007 0.000 1.000 12 E CA 1.046 57.443 56.400 -0.006 0.000 0.803 12 E CB -0.120 29.575 29.700 -0.009 0.000 0.750 12 E HN 0.344 nan 8.360 nan 0.000 0.448 13 R N 0.302 120.795 120.500 -0.011 0.000 2.073 13 R HA -0.052 4.288 4.340 0.000 0.000 0.234 13 R C 2.254 178.551 176.300 -0.004 0.000 1.134 13 R CA 1.276 57.368 56.100 -0.013 0.000 0.952 13 R CB -0.798 29.488 30.300 -0.024 0.000 0.850 13 R HN 0.185 nan 8.270 nan 0.000 0.433 14 A N 0.290 123.111 122.820 0.002 0.000 1.930 14 A HA -0.105 4.215 4.320 0.000 0.000 0.217 14 A C 2.231 179.821 177.584 0.011 0.000 1.175 14 A CA 1.855 53.898 52.037 0.010 0.000 0.627 14 A CB -0.664 18.344 19.000 0.015 0.000 0.815 14 A HN 0.310 nan 8.150 nan 0.000 0.443 15 T N 0.416 114.974 114.554 0.007 0.000 2.746 15 T HA -0.022 4.329 4.350 0.000 0.000 0.267 15 T C 2.251 176.955 174.700 0.007 0.000 1.039 15 T CA 1.538 63.643 62.100 0.008 0.000 1.142 15 T CB -0.474 68.398 68.868 0.006 0.000 0.866 15 T HN 0.589 nan 8.240 nan 0.000 0.444 16 A N 1.470 124.291 122.820 0.002 0.000 1.908 16 A HA -0.164 4.156 4.320 0.000 0.000 0.218 16 A C 2.564 180.150 177.584 0.003 0.000 1.181 16 A CA 2.231 54.268 52.037 0.001 0.000 0.627 16 A CB -1.367 17.630 19.000 -0.004 0.000 0.818 16 A HN 0.480 nan 8.150 nan 0.000 0.445 17 T N -0.170 114.387 114.554 0.004 0.000 2.674 17 T HA -0.147 4.203 4.350 0.000 0.000 0.265 17 T C 1.798 176.505 174.700 0.012 0.000 1.039 17 T CA 1.647 63.751 62.100 0.006 0.000 1.150 17 T CB -0.326 68.547 68.868 0.008 0.000 0.864 17 T HN 0.335 nan 8.240 nan 0.000 0.427 18 I N 1.703 122.284 120.570 0.018 0.000 2.676 18 I HA -0.003 4.167 4.170 0.000 0.000 0.259 18 I C 1.240 177.370 176.117 0.023 0.000 1.194 18 I CA 0.999 62.315 61.300 0.027 0.000 1.473 18 I CB -0.458 37.561 38.000 0.031 0.000 1.096 18 I HN 0.101 nan 8.210 nan 0.000 0.443 19 N N -0.854 117.855 118.700 0.015 0.000 2.383 19 N HA 0.061 4.801 4.740 0.000 0.000 0.192 19 N C 0.915 176.431 175.510 0.010 0.000 1.141 19 N CA 0.357 53.414 53.050 0.013 0.000 0.851 19 N CB 0.219 38.711 38.487 0.009 0.000 0.976 19 N HN 0.098 nan 8.380 nan 0.000 0.465 20 S N 0.062 115.768 115.700 0.009 0.000 2.650 20 S HA 0.278 4.748 4.470 0.000 0.000 0.240 20 S C 0.205 174.808 174.600 0.006 0.000 1.007 20 S CA -0.495 57.708 58.200 0.005 0.000 0.984 20 S CB 0.087 63.287 63.200 0.000 0.000 0.910 20 S HN 0.341 nan 8.310 nan 0.000 0.509 21 I N -1.435 119.144 120.570 0.014 0.000 2.828 21 I HA 0.687 4.857 4.170 0.000 0.000 0.302 21 I C -3.096 173.043 176.117 0.036 0.000 1.101 21 I CA -2.865 58.447 61.300 0.020 0.000 1.031 21 I CB 1.144 39.154 38.000 0.017 0.000 1.231 21 I HN -0.251 nan 8.210 nan 0.000 0.427 22 P HA 0.250 nan 4.420 nan 0.000 0.267 22 P C -0.456 176.881 177.300 0.062 0.000 1.200 22 P CA 0.055 63.184 63.100 0.050 0.000 0.772 22 P CB 0.410 32.145 31.700 0.057 0.000 0.855 23 I N 1.351 121.948 120.570 0.044 0.000 2.668 23 I HA 0.081 4.251 4.170 0.000 0.000 0.285 23 I C 0.877 177.019 176.117 0.041 0.000 1.168 23 I CA 0.951 62.274 61.300 0.038 0.000 1.424 23 I CB 0.043 38.055 38.000 0.020 0.000 1.377 23 I HN 0.280 nan 8.210 nan 0.000 0.560 24 S N 4.501 120.226 115.700 0.042 0.000 2.536 24 S HA 0.298 4.768 4.470 0.000 0.000 0.271 24 S C 0.337 174.914 174.600 -0.037 0.000 1.134 24 S CA -0.720 57.492 58.200 0.020 0.000 0.897 24 S CB 1.612 64.870 63.200 0.097 0.000 1.094 24 S HN 0.681 nan 8.310 nan 0.000 0.473 25 E N 1.540 121.682 120.200 -0.096 0.000 2.371 25 E HA -0.031 4.319 4.350 0.000 0.000 0.194 25 E C 0.290 176.758 176.600 -0.221 0.000 1.012 25 E CA 0.587 56.892 56.400 -0.157 0.000 0.860 25 E CB 0.170 29.765 29.700 -0.175 0.000 0.811 25 E HN 0.573 nan 8.360 nan 0.000 0.502 26 D N -0.465 119.770 120.400 -0.275 0.000 2.277 26 D HA -0.031 4.609 4.640 0.000 0.000 0.209 26 D C -0.082 175.985 176.300 -0.388 0.000 0.970 26 D CA 0.822 54.572 54.000 -0.417 0.000 0.874 26 D CB 0.335 40.660 40.800 -0.793 0.000 0.982 26 D HN 0.228 nan 8.370 nan 0.000 0.504 27 Y N 0.437 120.772 120.300 0.058 0.000 2.749 27 Y HA 0.227 4.777 4.550 0.000 0.000 0.343 27 Y C 0.735 176.657 175.900 0.037 0.000 1.015 27 Y CA -0.620 57.513 58.100 0.054 0.000 1.270 27 Y CB 1.274 39.760 38.460 0.043 0.000 1.097 27 Y HN -0.175 nan 8.280 nan 0.000 0.571 28 S N -0.543 115.246 115.700 0.148 0.000 2.687 28 S HA 0.349 4.819 4.470 0.000 0.000 0.247 28 S C -0.261 174.383 174.600 0.075 0.000 1.050 28 S CA -0.192 58.057 58.200 0.081 0.000 1.063 28 S CB 0.413 63.631 63.200 0.029 0.000 1.039 28 S HN 0.158 nan 8.310 nan 0.000 0.580 29 V N 1.575 121.545 119.914 0.093 0.000 2.760 29 V HA 0.854 4.974 4.120 0.000 0.000 0.309 29 V C -0.267 175.870 176.094 0.072 0.000 1.077 29 V CA -0.567 61.777 62.300 0.072 0.000 0.910 29 V CB 1.451 33.317 31.823 0.071 0.000 1.008 29 V HN 0.520 nan 8.190 nan 0.000 0.424 30 A N 2.672 125.524 122.820 0.053 0.000 2.337 30 A HA 0.959 5.279 4.320 0.000 0.000 0.331 30 A C -0.265 177.342 177.584 0.039 0.000 1.137 30 A CA -0.507 51.557 52.037 0.045 0.000 0.807 30 A CB 1.925 20.946 19.000 0.034 0.000 1.250 30 A HN 0.891 nan 8.150 nan 0.000 0.468 31 S N -0.775 114.948 115.700 0.039 0.000 2.569 31 S HA 0.806 5.276 4.470 0.000 0.000 0.280 31 S C -0.908 173.713 174.600 0.036 0.000 1.111 31 S CA 0.150 58.371 58.200 0.036 0.000 0.887 31 S CB 1.636 64.860 63.200 0.039 0.000 1.095 31 S HN 2.102 nan 8.310 nan 0.000 0.476 32 A N 1.718 124.557 122.820 0.031 0.000 2.427 32 A HA 0.904 5.224 4.320 0.000 0.000 0.298 32 A C -0.635 176.970 177.584 0.034 0.000 1.036 32 A CA -0.332 51.724 52.037 0.033 0.000 0.701 32 A CB 1.343 20.350 19.000 0.012 0.000 1.250 32 A HN 1.393 nan 8.150 nan 0.000 0.412 33 A N 1.270 124.127 122.820 0.062 0.000 2.374 33 A HA 0.778 5.098 4.320 0.000 0.000 0.317 33 A C -1.210 176.420 177.584 0.076 0.000 1.094 33 A CA -0.524 51.547 52.037 0.056 0.000 0.765 33 A CB 1.259 20.283 19.000 0.040 0.000 1.268 33 A HN 1.670 nan 8.150 nan 0.000 0.438 34 L N 1.528 122.777 121.223 0.043 0.000 2.282 34 L HA 0.650 4.990 4.340 0.000 0.000 0.288 34 L C 0.397 177.311 176.870 0.073 0.000 1.033 34 L CA 0.197 55.059 54.840 0.037 0.000 0.807 34 L CB 1.545 43.610 42.059 0.009 0.000 1.209 34 L HN 0.675 nan 8.230 nan 0.000 0.423 35 S N 1.537 117.310 115.700 0.121 0.000 2.616 35 S HA 0.293 4.763 4.470 0.000 0.000 0.277 35 S C 1.323 175.971 174.600 0.079 0.000 1.234 35 S CA 0.022 58.308 58.200 0.143 0.000 1.028 35 S CB 1.061 64.431 63.200 0.284 0.000 0.988 35 S HN 0.879 nan 8.310 nan 0.000 0.522 36 S N 1.974 117.715 115.700 0.070 0.000 2.440 36 S HA -0.176 4.294 4.470 0.000 0.000 0.238 36 S C 1.079 175.707 174.600 0.046 0.000 1.010 36 S CA 1.491 59.721 58.200 0.049 0.000 0.972 36 S CB -0.752 62.476 63.200 0.047 0.000 0.774 36 S HN 0.901 nan 8.310 nan 0.000 0.501 37 D N 0.382 120.820 120.400 0.063 0.000 2.363 37 D HA 0.265 4.905 4.640 0.000 0.000 0.226 37 D C 1.471 177.789 176.300 0.031 0.000 1.020 37 D CA 0.711 54.742 54.000 0.053 0.000 0.892 37 D CB -0.633 40.211 40.800 0.072 0.000 0.900 37 D HN 0.580 nan 8.370 nan 0.000 0.531 38 G N -0.176 108.636 108.800 0.020 0.000 2.234 38 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 38 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 38 G C 0.429 175.294 174.900 -0.059 0.000 0.997 38 G CA -0.089 45.003 45.100 -0.013 0.000 0.623 38 G HN 0.462 nan 8.290 nan 0.000 0.514 39 R N 0.137 120.589 120.500 -0.079 0.000 2.643 39 R HA 0.580 4.920 4.340 0.000 0.000 0.270 39 R C 0.239 176.299 176.300 -0.399 0.000 1.061 39 R CA 0.152 56.084 56.100 -0.280 0.000 1.107 39 R CB 0.577 30.652 30.300 -0.375 0.000 0.999 39 R HN 0.334 nan 8.270 nan 0.000 0.460 40 I N 2.772 123.016 120.570 -0.542 0.000 2.441 40 I HA 0.322 4.492 4.170 0.000 0.000 0.295 40 I C -0.737 174.956 176.117 -0.707 0.000 0.994 40 I CA -0.544 60.501 61.300 -0.424 0.000 1.144 40 I CB 1.162 39.039 38.000 -0.205 0.000 1.314 40 I HN 0.338 nan 8.210 nan 0.000 0.445 41 F N 3.013 122.953 119.950 -0.016 0.000 2.520 41 F HA 0.542 5.069 4.527 0.000 0.000 0.322 41 F C 0.600 176.392 175.800 -0.014 0.000 1.103 41 F CA -0.615 57.377 58.000 -0.014 0.000 0.926 41 F CB 2.190 41.181 39.000 -0.015 0.000 1.154 41 F HN 0.388 nan 8.300 nan 0.000 0.453 42 T N -0.648 113.991 114.554 0.142 0.000 2.927 42 T HA 0.988 5.338 4.350 0.000 0.000 0.286 42 T C -0.296 174.451 174.700 0.078 0.000 1.040 42 T CA -0.904 61.243 62.100 0.078 0.000 1.010 42 T CB 1.978 70.866 68.868 0.034 0.000 1.177 42 T HN 1.036 nan 8.240 nan 0.000 0.546 43 G N -0.738 108.093 108.800 0.050 0.000 2.519 43 G HA2 0.535 4.495 3.960 0.000 0.000 0.292 43 G HA3 0.535 4.495 3.960 0.000 0.000 0.292 43 G C -1.998 172.924 174.900 0.037 0.000 1.507 43 G CA -0.603 44.521 45.100 0.041 0.000 0.806 43 G HN 0.869 nan 8.290 nan 0.000 0.523 44 V N 1.590 121.524 119.914 0.035 0.000 2.914 44 V HA 0.508 4.628 4.120 0.000 0.000 0.314 44 V C 0.137 176.292 176.094 0.102 0.000 1.084 44 V CA -1.220 61.118 62.300 0.063 0.000 0.963 44 V CB 2.004 33.852 31.823 0.043 0.000 1.025 44 V HN 1.025 nan 8.190 nan 0.000 0.432 45 N N 2.281 121.066 118.700 0.142 0.000 2.340 45 N HA 0.153 4.893 4.740 0.000 0.000 0.236 45 N C -0.852 174.818 175.510 0.266 0.000 1.296 45 N CA -0.081 53.068 53.050 0.164 0.000 0.896 45 N CB 1.466 40.045 38.487 0.153 0.000 1.127 45 N HN 0.323 nan 8.380 nan 0.000 0.442 46 V N 1.642 121.685 119.914 0.215 0.000 2.327 46 V HA 0.109 4.229 4.120 0.000 0.000 0.272 46 V C -0.831 175.360 176.094 0.161 0.000 1.019 46 V CA -0.829 61.624 62.300 0.256 0.000 0.814 46 V CB -0.370 31.572 31.823 0.198 0.000 1.040 46 V HN 0.651 nan 8.190 nan 0.000 0.440 47 Y N 4.714 125.034 120.300 0.033 0.000 2.544 47 Y HA 0.360 4.910 4.550 0.000 0.000 0.330 47 Y C 0.193 176.146 175.900 0.088 0.000 1.136 47 Y CA 0.801 58.915 58.100 0.025 0.000 1.417 47 Y CB 0.150 38.591 38.460 -0.032 0.000 1.229 47 Y HN 0.675 nan 8.280 nan 0.000 0.532 48 H N 6.788 125.493 119.070 -0.609 0.000 3.112 48 H HA 0.031 4.587 4.556 0.000 0.000 0.347 48 H C -0.036 174.981 175.328 -0.517 0.000 1.188 48 H CA -0.470 55.336 56.048 -0.403 0.000 1.240 48 H CB 0.808 30.411 29.762 -0.264 0.000 1.920 48 H HN 0.728 nan 8.280 nan 0.000 0.535 49 F N 2.048 121.658 119.950 -0.566 0.000 2.269 49 F HA -0.117 4.410 4.527 0.000 0.000 0.301 49 F C 1.870 177.606 175.800 -0.107 0.000 1.082 49 F CA 1.376 59.194 58.000 -0.302 0.000 1.360 49 F CB -0.612 38.253 39.000 -0.225 0.000 1.041 49 F HN 0.389 nan 8.300 nan 0.000 0.512 50 T N -2.586 111.589 114.554 -0.631 0.000 3.160 50 T HA 0.375 4.725 4.350 0.000 0.000 0.257 50 T C 1.360 175.948 174.700 -0.186 0.000 1.147 50 T CA 0.370 62.239 62.100 -0.386 0.000 1.064 50 T CB -0.622 68.006 68.868 -0.399 0.000 0.949 50 T HN 1.127 nan 8.240 nan 0.000 0.526 51 G N 0.407 109.103 108.800 -0.172 0.000 2.427 51 G HA2 0.124 4.084 3.960 0.000 0.000 0.193 51 G HA3 0.124 4.084 3.960 0.000 0.000 0.193 51 G C 0.217 175.039 174.900 -0.129 0.000 1.086 51 G CA -0.511 44.505 45.100 -0.140 0.000 0.818 51 G HN 0.870 nan 8.290 nan 0.000 0.490 52 G N 0.690 109.406 108.800 -0.141 0.000 2.414 52 G HA2 0.516 4.476 3.960 0.000 0.000 0.236 52 G HA3 0.516 4.476 3.960 0.000 0.000 0.236 52 G C -1.141 173.724 174.900 -0.059 0.000 1.293 52 G CA -0.228 44.821 45.100 -0.086 0.000 0.869 52 G HN 0.357 nan 8.290 nan 0.000 0.556 53 P HA 0.131 nan 4.420 nan 0.000 0.268 53 P C 0.418 177.735 177.300 0.028 0.000 1.204 53 P CA -0.431 62.669 63.100 0.000 0.000 0.768 53 P CB 0.635 32.342 31.700 0.012 0.000 0.842 54 C N 2.200 121.516 119.300 0.027 0.000 2.745 54 C HA 0.177 4.637 4.460 0.000 0.000 0.387 54 C C 2.552 177.576 174.990 0.055 0.000 1.312 54 C CA 0.580 59.628 59.018 0.050 0.000 2.204 54 C CB -0.495 27.270 27.740 0.041 0.000 2.686 54 C HN 0.756 nan 8.230 nan 0.000 0.705 55 A N 0.872 123.732 122.820 0.065 0.000 1.917 55 A HA -0.189 4.131 4.320 0.000 0.000 0.219 55 A C 1.920 179.532 177.584 0.047 0.000 1.182 55 A CA 2.153 54.226 52.037 0.061 0.000 0.633 55 A CB -0.576 18.461 19.000 0.062 0.000 0.819 55 A HN 0.946 nan 8.150 nan 0.000 0.448 56 E N 0.099 120.324 120.200 0.042 0.000 2.085 56 E HA -0.146 4.204 4.350 0.000 0.000 0.194 56 E C 1.909 178.530 176.600 0.034 0.000 0.994 56 E CA 1.324 57.745 56.400 0.035 0.000 0.801 56 E CB -0.325 29.395 29.700 0.033 0.000 0.743 56 E HN 0.678 nan 8.360 nan 0.000 0.453 57 L N -0.097 121.147 121.223 0.035 0.000 2.109 57 L HA -0.111 4.229 4.340 0.000 0.000 0.207 57 L C 2.251 179.138 176.870 0.028 0.000 1.086 57 L CA 0.534 55.394 54.840 0.033 0.000 0.760 57 L CB -0.512 41.562 42.059 0.025 0.000 0.910 57 L HN 0.071 nan 8.230 nan 0.000 0.437 58 V N -0.313 119.619 119.914 0.030 0.000 2.332 58 V HA -0.252 3.869 4.120 0.000 0.000 0.248 58 V C 2.550 178.658 176.094 0.024 0.000 1.055 58 V CA 1.522 63.838 62.300 0.027 0.000 1.038 58 V CB -0.401 31.443 31.823 0.035 0.000 0.651 58 V HN 0.194 nan 8.190 nan 0.000 0.450 59 V N -0.162 119.772 119.914 0.033 0.000 2.287 59 V HA -0.288 3.832 4.120 0.000 0.000 0.248 59 V C 2.340 178.431 176.094 -0.004 0.000 1.053 59 V CA 2.098 64.421 62.300 0.039 0.000 1.027 59 V CB -0.552 31.300 31.823 0.049 0.000 0.646 59 V HN 0.454 nan 8.190 nan 0.000 0.447 60 L N 0.143 121.366 121.223 0.002 0.000 2.083 60 L HA -0.107 4.233 4.340 0.000 0.000 0.209 60 L C 2.588 179.448 176.870 -0.017 0.000 1.083 60 L CA 1.848 56.694 54.840 0.009 0.000 0.752 60 L CB -1.163 40.944 42.059 0.079 0.000 0.899 60 L HN 0.502 nan 8.230 nan 0.000 0.433 61 G N -1.106 107.686 108.800 -0.013 0.000 2.421 61 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 61 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 61 G C 1.577 176.438 174.900 -0.064 0.000 1.143 61 G CA 0.963 46.047 45.100 -0.027 0.000 0.784 61 G HN 0.260 nan 8.290 nan 0.000 0.541 62 T N 1.577 116.091 114.554 -0.067 0.000 2.812 62 T HA 0.085 4.435 4.350 0.000 0.000 0.264 62 T C 2.845 177.367 174.700 -0.297 0.000 1.042 62 T CA 1.308 63.361 62.100 -0.078 0.000 1.140 62 T CB -0.290 68.595 68.868 0.029 0.000 0.870 62 T HN 0.331 nan 8.240 nan 0.000 0.445 63 A N 1.604 124.124 122.820 -0.500 0.000 1.877 63 A HA 0.148 4.468 4.320 0.000 0.000 0.216 63 A C 2.653 179.906 177.584 -0.553 0.000 1.186 63 A CA 1.851 53.256 52.037 -1.053 0.000 0.620 63 A CB -1.167 17.397 19.000 -0.726 0.000 0.822 63 A HN 0.495 nan 8.150 nan 0.000 0.443 64 A N -0.102 122.562 122.820 -0.260 0.000 1.908 64 A HA 0.125 4.445 4.320 0.000 0.000 0.218 64 A C 2.471 179.982 177.584 -0.123 0.000 1.181 64 A CA 2.125 54.080 52.037 -0.136 0.000 0.627 64 A CB -1.015 17.948 19.000 -0.061 0.000 0.818 64 A HN 1.144 nan 8.150 nan 0.000 0.445 65 A N -0.596 122.151 122.820 -0.122 0.000 2.019 65 A HA 0.222 4.542 4.320 0.000 0.000 0.219 65 A C 2.123 179.670 177.584 -0.062 0.000 1.164 65 A CA 1.775 53.769 52.037 -0.072 0.000 0.644 65 A CB -0.599 18.372 19.000 -0.048 0.000 0.805 65 A HN 1.127 nan 8.150 nan 0.000 0.449 66 A N -1.784 120.965 122.820 -0.117 0.000 2.345 66 A HA 0.551 4.871 4.320 0.000 0.000 0.225 66 A C 1.279 178.843 177.584 -0.033 0.000 1.243 66 A CA 0.949 52.962 52.037 -0.040 0.000 0.875 66 A CB -0.891 18.135 19.000 0.042 0.000 0.929 66 A HN 1.946 nan 8.150 nan 0.000 0.502 67 A N -1.298 121.481 122.820 -0.069 0.000 2.687 67 A HA 0.061 4.381 4.320 0.000 0.000 0.299 67 A C 0.820 178.391 177.584 -0.023 0.000 1.497 67 A CA 0.712 52.726 52.037 -0.038 0.000 0.751 67 A CB -2.314 16.682 19.000 -0.007 0.000 1.048 67 A HN 2.142 nan 8.150 nan 0.000 0.464 68 A N 0.097 122.862 122.820 -0.092 0.000 2.498 68 A HA 0.553 4.873 4.320 0.000 0.000 0.239 68 A C 1.233 178.841 177.584 0.039 0.000 1.068 68 A CA 0.570 52.594 52.037 -0.021 0.000 0.766 68 A CB -0.008 18.859 19.000 -0.221 0.000 1.003 68 A HN 2.228 nan 8.150 nan 0.000 0.497 69 G N 1.244 110.097 108.800 0.088 0.000 2.544 69 G HA2 0.360 4.320 3.960 0.000 0.000 0.242 69 G HA3 0.360 4.320 3.960 0.000 0.000 0.242 69 G C 0.227 175.180 174.900 0.089 0.000 1.247 69 G CA -0.090 45.056 45.100 0.076 0.000 0.840 69 G HN 1.275 nan 8.290 nan 0.000 0.578 70 N N 0.275 119.029 118.700 0.090 0.000 2.052 70 N HA -0.050 4.690 4.740 0.000 0.000 0.283 70 N C -0.055 175.511 175.510 0.095 0.000 1.272 70 N CA 0.022 53.149 53.050 0.129 0.000 0.810 70 N CB 0.280 38.832 38.487 0.109 0.000 1.042 70 N HN 0.382 nan 8.380 nan 0.000 0.483 71 L N 1.517 122.769 121.223 0.049 0.000 2.380 71 L HA 0.175 4.515 4.340 0.000 0.000 0.273 71 L C 1.579 178.437 176.870 -0.021 0.000 1.138 71 L CA -0.385 54.409 54.840 -0.077 0.000 0.832 71 L CB 1.023 42.861 42.059 -0.368 0.000 1.124 71 L HN 0.953 nan 8.230 nan 0.000 0.454 72 T N -2.359 112.194 114.554 -0.002 0.000 2.969 72 T HA 0.122 4.472 4.350 0.000 0.000 0.250 72 T C 0.286 174.990 174.700 0.006 0.000 1.021 72 T CA -0.215 61.893 62.100 0.014 0.000 1.003 72 T CB 0.317 69.198 68.868 0.022 0.000 1.040 72 T HN 0.542 nan 8.240 nan 0.000 0.492 73 C N 0.235 119.532 119.300 -0.004 0.000 3.082 73 C HA 0.837 5.297 4.460 0.000 0.000 0.324 73 C C -1.679 173.308 174.990 -0.006 0.000 1.210 73 C CA -1.093 57.924 59.018 -0.001 0.000 1.366 73 C CB 1.025 28.768 27.740 0.005 0.000 1.756 73 C HN 0.690 nan 8.230 nan 0.000 0.485 74 I N 3.823 124.392 120.570 -0.001 0.000 2.894 74 I HA 0.832 5.002 4.170 0.000 0.000 0.302 74 I C -1.304 174.819 176.117 0.010 0.000 1.188 74 I CA -0.396 60.905 61.300 0.002 0.000 1.014 74 I CB 2.045 40.041 38.000 -0.006 0.000 1.242 74 I HN 0.583 nan 8.210 nan 0.000 0.430 75 V N 5.744 125.667 119.914 0.014 0.000 3.049 75 V HA 0.922 5.042 4.120 0.000 0.000 0.309 75 V C -1.165 174.941 176.094 0.021 0.000 1.148 75 V CA -0.191 62.118 62.300 0.016 0.000 0.990 75 V CB 2.086 33.916 31.823 0.013 0.000 1.039 75 V HN 0.879 nan 8.190 nan 0.000 0.430 76 A N 6.200 129.033 122.820 0.022 0.000 2.342 76 A HA 0.896 5.216 4.320 0.000 0.000 0.323 76 A C -1.197 176.402 177.584 0.025 0.000 1.125 76 A CA -0.581 51.473 52.037 0.027 0.000 0.785 76 A CB 1.104 20.123 19.000 0.031 0.000 1.221 76 A HN 0.638 nan 8.150 nan 0.000 0.463 77 I N 2.495 123.080 120.570 0.026 0.000 2.418 77 I HA 0.386 4.556 4.170 0.000 0.000 0.287 77 I C 0.838 176.971 176.117 0.028 0.000 1.008 77 I CA -0.271 61.043 61.300 0.023 0.000 1.104 77 I CB 0.974 38.985 38.000 0.019 0.000 1.264 77 I HN 0.760 nan 8.210 nan 0.000 0.438 78 G N 5.336 114.151 108.800 0.025 0.000 2.476 78 G HA2 0.269 4.229 3.960 0.000 0.000 0.269 78 G HA3 0.269 4.229 3.960 0.000 0.000 0.269 78 G C 0.354 175.269 174.900 0.024 0.000 1.195 78 G CA -0.391 44.725 45.100 0.027 0.000 0.843 78 G HN 0.740 nan 8.290 nan 0.000 0.545 79 N N -0.257 118.460 118.700 0.027 0.000 2.255 79 N HA -0.001 4.739 4.740 0.000 0.000 0.253 79 N C 0.394 175.913 175.510 0.015 0.000 1.313 79 N CA 0.232 53.296 53.050 0.023 0.000 0.912 79 N CB -0.005 38.499 38.487 0.029 0.000 1.145 79 N HN 0.740 nan 8.380 nan 0.000 0.511 80 E N -2.293 117.914 120.200 0.012 0.000 2.539 80 E HA -0.308 4.042 4.350 0.000 0.000 0.253 80 E C -0.689 175.915 176.600 0.007 0.000 1.145 80 E CA 0.657 57.061 56.400 0.007 0.000 0.738 80 E CB -1.735 27.967 29.700 0.002 0.000 1.308 80 E HN 0.681 nan 8.360 nan 0.000 0.409 81 N N -0.842 117.863 118.700 0.009 0.000 2.725 81 N HA -0.226 4.514 4.740 0.000 0.000 0.249 81 N C 0.598 176.112 175.510 0.008 0.000 1.103 81 N CA 1.408 54.463 53.050 0.008 0.000 0.707 81 N CB -0.590 37.901 38.487 0.006 0.000 1.043 81 N HN 0.449 nan 8.380 nan 0.000 0.553 82 R N -0.269 120.237 120.500 0.009 0.000 2.236 82 R HA 0.149 4.489 4.340 0.000 0.000 0.208 82 R C 1.669 177.975 176.300 0.010 0.000 1.036 82 R CA 0.798 56.903 56.100 0.009 0.000 1.001 82 R CB -0.082 30.225 30.300 0.011 0.000 0.896 82 R HN 0.462 nan 8.270 nan 0.000 0.464 83 G N 1.370 110.177 108.800 0.011 0.000 2.525 83 G HA2 -0.309 3.651 3.960 0.000 0.000 0.248 83 G HA3 -0.309 3.651 3.960 0.000 0.000 0.248 83 G C -0.114 174.794 174.900 0.013 0.000 1.238 83 G CA -0.437 44.669 45.100 0.011 0.000 0.926 83 G HN 0.158 nan 8.290 nan 0.000 0.574 84 I N 1.361 121.938 120.570 0.012 0.000 2.533 84 I HA 0.354 4.524 4.170 0.000 0.000 0.284 84 I C 0.530 176.657 176.117 0.016 0.000 1.109 84 I CA 0.124 61.433 61.300 0.014 0.000 1.412 84 I CB 0.416 38.423 38.000 0.012 0.000 1.396 84 I HN 0.352 nan 8.210 nan 0.000 0.543 85 L N 5.849 127.083 121.223 0.019 0.000 2.333 85 L HA 0.394 4.734 4.340 0.000 0.000 0.280 85 L C 0.168 177.051 176.870 0.021 0.000 1.004 85 L CA -0.536 54.316 54.840 0.021 0.000 0.820 85 L CB 1.619 43.693 42.059 0.025 0.000 1.247 85 L HN 0.517 nan 8.230 nan 0.000 0.416 86 S N 3.548 119.260 115.700 0.020 0.000 2.562 86 S HA 0.189 4.660 4.470 0.000 0.000 0.281 86 S C -2.069 172.545 174.600 0.023 0.000 1.333 86 S CA -0.778 57.434 58.200 0.020 0.000 1.052 86 S CB 0.243 63.454 63.200 0.019 0.000 0.884 86 S HN 0.417 nan 8.310 nan 0.000 0.506 87 P HA 0.087 nan 4.420 nan 0.000 0.266 87 P C 0.411 177.726 177.300 0.025 0.000 1.195 87 P CA -0.439 62.676 63.100 0.027 0.000 0.768 87 P CB -0.137 31.580 31.700 0.028 0.000 0.838 88 C N 1.078 120.393 119.300 0.025 0.000 2.705 88 C HA 0.379 4.840 4.460 0.000 0.000 0.365 88 C C 2.374 177.374 174.990 0.017 0.000 1.353 88 C CA 0.394 59.425 59.018 0.021 0.000 2.339 88 C CB -0.799 26.954 27.740 0.022 0.000 2.576 88 C HN 0.757 nan 8.230 nan 0.000 0.716 89 G N 0.476 109.282 108.800 0.011 0.000 2.440 89 G HA2 -0.262 3.698 3.960 0.000 0.000 0.218 89 G HA3 -0.262 3.698 3.960 0.000 0.000 0.218 89 G C 1.562 176.463 174.900 0.001 0.000 1.154 89 G CA 1.186 46.290 45.100 0.007 0.000 0.767 89 G HN 0.996 nan 8.290 nan 0.000 0.552 90 K N -0.354 120.041 120.400 -0.008 0.000 2.002 90 K HA -0.109 4.211 4.320 0.000 0.000 0.209 90 K C 2.544 179.142 176.600 -0.003 0.000 1.048 90 K CA 1.572 57.847 56.287 -0.019 0.000 0.930 90 K CB -0.525 31.957 32.500 -0.029 0.000 0.714 90 K HN 0.294 nan 8.250 nan 0.000 0.438 91 C N 0.878 120.184 119.300 0.010 0.000 2.413 91 C HA -0.047 4.413 4.460 0.000 0.000 0.276 91 C C 2.628 177.640 174.990 0.036 0.000 1.248 91 C CA 0.836 59.869 59.018 0.025 0.000 1.742 91 C CB -0.985 26.772 27.740 0.028 0.000 2.017 91 C HN 0.532 nan 8.230 nan 0.000 0.481 92 R N 0.208 120.727 120.500 0.032 0.000 2.083 92 R HA -0.206 4.134 4.340 0.000 0.000 0.237 92 R C 2.272 178.603 176.300 0.051 0.000 1.137 92 R CA 1.812 57.936 56.100 0.041 0.000 0.951 92 R CB -0.437 29.884 30.300 0.035 0.000 0.851 92 R HN 0.482 nan 8.270 nan 0.000 0.434 93 Q N 0.633 120.457 119.800 0.041 0.000 2.050 93 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 93 Q C 2.027 178.067 176.000 0.067 0.000 0.980 93 Q CA 1.682 57.517 55.803 0.054 0.000 0.840 93 Q CB -0.131 28.620 28.738 0.021 0.000 0.898 93 Q HN 0.148 nan 8.270 nan 0.000 0.424 94 V N 0.510 120.453 119.914 0.049 0.000 2.332 94 V HA -0.274 3.846 4.120 0.000 0.000 0.248 94 V C 2.323 178.484 176.094 0.113 0.000 1.055 94 V CA 1.821 64.165 62.300 0.074 0.000 1.038 94 V CB -0.696 31.159 31.823 0.054 0.000 0.651 94 V HN 0.354 nan 8.190 nan 0.000 0.450 95 L N -0.769 120.520 121.223 0.110 0.000 2.017 95 L HA -0.185 4.155 4.340 0.000 0.000 0.208 95 L C 2.479 179.428 176.870 0.132 0.000 1.073 95 L CA 1.326 56.252 54.840 0.143 0.000 0.745 95 L CB -0.671 41.450 42.059 0.103 0.000 0.894 95 L HN 0.339 nan 8.230 nan 0.000 0.432 96 L N -0.128 121.156 121.223 0.101 0.000 2.042 96 L HA -0.236 4.104 4.340 0.000 0.000 0.210 96 L C 2.020 178.943 176.870 0.089 0.000 1.076 96 L CA 1.957 56.850 54.840 0.089 0.000 0.749 96 L CB -0.696 41.412 42.059 0.081 0.000 0.893 96 L HN 0.211 nan 8.230 nan 0.000 0.432 97 D N -0.859 119.611 120.400 0.117 0.000 2.149 97 D HA -0.082 4.559 4.640 0.000 0.000 0.201 97 D C 2.235 178.576 176.300 0.069 0.000 0.972 97 D CA 1.440 55.526 54.000 0.143 0.000 0.835 97 D CB 0.100 41.081 40.800 0.301 0.000 0.966 97 D HN 0.390 nan 8.370 nan 0.000 0.476 98 L N -0.781 120.460 121.223 0.031 0.000 2.470 98 L HA 0.083 4.423 4.340 0.000 0.000 0.219 98 L C 0.475 177.106 176.870 -0.399 0.000 1.071 98 L CA 0.531 55.280 54.840 -0.151 0.000 0.850 98 L CB 0.407 42.389 42.059 -0.128 0.000 1.040 98 L HN 0.037 nan 8.230 nan 0.000 0.475 99 H N -0.164 118.929 119.070 0.038 0.000 2.597 99 H HA 0.191 4.748 4.556 0.000 0.000 0.225 99 H C -1.826 173.519 175.328 0.028 0.000 1.422 99 H CA -1.202 54.862 56.048 0.028 0.000 1.335 99 H CB 0.765 30.543 29.762 0.027 0.000 1.783 99 H HN 0.008 nan 8.280 nan 0.000 0.513 100 P HA -0.098 nan 4.420 nan 0.000 0.223 100 P C 1.574 178.912 177.300 0.064 0.000 1.144 100 P CA 0.987 64.127 63.100 0.066 0.000 0.783 100 P CB 0.051 31.771 31.700 0.033 0.000 0.771 101 G N -0.751 108.093 108.800 0.075 0.000 2.985 101 G HA2 0.047 4.007 3.960 0.000 0.000 0.209 101 G HA3 0.047 4.007 3.960 0.000 0.000 0.209 101 G C 0.618 175.555 174.900 0.060 0.000 1.165 101 G CA -0.245 44.892 45.100 0.060 0.000 0.776 101 G HN 0.285 nan 8.290 nan 0.000 0.541 102 I N 0.483 121.099 120.570 0.077 0.000 2.720 102 I HA 0.317 4.487 4.170 0.000 0.000 0.287 102 I C -0.223 175.917 176.117 0.038 0.000 1.090 102 I CA -0.482 60.849 61.300 0.052 0.000 1.384 102 I CB 0.943 38.970 38.000 0.046 0.000 1.420 102 I HN -0.081 nan 8.210 nan 0.000 0.575 103 K N 5.370 125.785 120.400 0.025 0.000 2.203 103 K HA 0.717 5.037 4.320 0.000 0.000 0.251 103 K C -1.110 175.500 176.600 0.017 0.000 0.944 103 K CA -0.803 55.497 56.287 0.022 0.000 0.829 103 K CB 1.904 34.415 32.500 0.018 0.000 1.125 103 K HN 0.611 nan 8.250 nan 0.000 0.430 104 A N 2.673 125.505 122.820 0.019 0.000 2.350 104 A HA 0.538 4.858 4.320 0.000 0.000 0.324 104 A C -0.445 177.149 177.584 0.015 0.000 1.118 104 A CA -0.824 51.223 52.037 0.017 0.000 0.783 104 A CB 0.373 19.385 19.000 0.021 0.000 1.236 104 A HN 0.714 nan 8.150 nan 0.000 0.457 105 I N 2.883 123.461 120.570 0.014 0.000 2.396 105 I HA 0.376 4.546 4.170 0.000 0.000 0.289 105 I C 0.180 176.306 176.117 0.014 0.000 1.056 105 I CA -0.144 61.163 61.300 0.012 0.000 1.365 105 I CB 0.893 38.900 38.000 0.010 0.000 1.407 105 I HN 0.551 nan 8.210 nan 0.000 0.509 106 V N 3.127 123.049 119.914 0.013 0.000 3.158 106 V HA 0.573 4.693 4.120 0.000 0.000 0.311 106 V C -0.515 175.586 176.094 0.011 0.000 1.181 106 V CA -1.217 61.091 62.300 0.013 0.000 1.054 106 V CB 1.908 33.739 31.823 0.015 0.000 1.085 106 V HN 0.540 nan 8.190 nan 0.000 0.446 107 K N 1.745 122.152 120.400 0.011 0.000 2.172 107 K HA 0.378 4.698 4.320 0.000 0.000 0.276 107 K C -0.540 176.065 176.600 0.009 0.000 1.013 107 K CA -0.444 55.849 56.287 0.010 0.000 0.913 107 K CB 1.056 33.561 32.500 0.009 0.000 1.055 107 K HN 0.998 nan 8.250 nan 0.000 0.461 108 D N 0.760 121.165 120.400 0.008 0.000 2.325 108 D HA -0.018 4.622 4.640 0.000 0.000 0.262 108 D C 0.619 176.923 176.300 0.007 0.000 1.263 108 D CA -0.255 53.749 54.000 0.008 0.000 1.020 108 D CB 0.111 40.915 40.800 0.007 0.000 1.117 108 D HN 0.242 nan 8.370 nan 0.000 0.545 109 S N -0.946 114.758 115.700 0.007 0.000 2.400 109 S HA -0.139 4.332 4.470 0.000 0.000 0.232 109 S C 0.774 175.377 174.600 0.005 0.000 1.025 109 S CA 1.427 59.630 58.200 0.006 0.000 0.993 109 S CB -0.401 62.802 63.200 0.006 0.000 0.808 109 S HN 0.492 nan 8.310 nan 0.000 0.478 110 D N 0.158 120.561 120.400 0.005 0.000 2.339 110 D HA 0.307 4.948 4.640 0.000 0.000 0.217 110 D C 1.333 177.636 176.300 0.005 0.000 1.050 110 D CA 0.621 54.623 54.000 0.005 0.000 0.856 110 D CB -0.157 40.646 40.800 0.004 0.000 0.922 110 D HN 0.404 nan 8.370 nan 0.000 0.518 111 G N 0.525 109.328 108.800 0.006 0.000 2.143 111 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 111 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 111 G C 0.011 174.914 174.900 0.006 0.000 0.991 111 G CA -0.258 44.845 45.100 0.006 0.000 0.689 111 G HN 0.160 nan 8.290 nan 0.000 0.522 112 Q N 0.203 120.006 119.800 0.006 0.000 2.257 112 Q HA 0.426 4.766 4.340 0.000 0.000 0.255 112 Q C -2.376 173.628 176.000 0.006 0.000 0.920 112 Q CA -2.181 53.625 55.803 0.005 0.000 0.927 112 Q CB 1.461 30.202 28.738 0.005 0.000 1.229 112 Q HN 0.191 nan 8.270 nan 0.000 0.433 113 P HA 0.001 nan 4.420 nan 0.000 0.264 113 P C -0.433 176.871 177.300 0.007 0.000 1.183 113 P CA 0.438 63.542 63.100 0.007 0.000 0.763 113 P CB 0.590 32.294 31.700 0.006 0.000 0.807 114 T N 1.621 116.180 114.554 0.008 0.000 2.993 114 T HA 0.640 4.990 4.350 0.000 0.000 0.312 114 T C -1.372 173.334 174.700 0.010 0.000 1.115 114 T CA -0.615 61.490 62.100 0.008 0.000 1.027 114 T CB 0.641 69.514 68.868 0.009 0.000 1.116 114 T HN 0.261 nan 8.240 nan 0.000 0.464 115 A N 3.361 126.187 122.820 0.010 0.000 2.289 115 A HA 0.716 5.036 4.320 0.000 0.000 0.298 115 A C 0.099 177.691 177.584 0.013 0.000 1.208 115 A CA -0.486 51.558 52.037 0.011 0.000 0.845 115 A CB 0.056 19.063 19.000 0.010 0.000 1.125 115 A HN 1.373 nan 8.150 nan 0.000 0.517 116 V N 1.041 120.964 119.914 0.015 0.000 2.656 116 V HA 0.859 4.979 4.120 0.000 0.000 0.307 116 V C 0.471 176.577 176.094 0.020 0.000 1.051 116 V CA -0.270 62.040 62.300 0.017 0.000 0.893 116 V CB 1.024 32.857 31.823 0.017 0.000 0.999 116 V HN 1.283 nan 8.190 nan 0.000 0.426 117 G N 2.423 111.236 108.800 0.021 0.000 2.353 117 G HA2 0.266 4.227 3.960 0.000 0.000 0.239 117 G HA3 0.266 4.227 3.960 0.000 0.000 0.239 117 G C 0.530 175.448 174.900 0.029 0.000 1.295 117 G CA 0.150 45.265 45.100 0.025 0.000 0.884 117 G HN 1.062 nan 8.290 nan 0.000 0.537 118 I N 1.778 122.370 120.570 0.035 0.000 2.248 118 I HA -0.193 3.977 4.170 0.000 0.000 0.248 118 I C 2.735 178.875 176.117 0.039 0.000 1.107 118 I CA 1.398 62.722 61.300 0.041 0.000 1.373 118 I CB -0.060 37.972 38.000 0.054 0.000 1.055 118 I HN 0.627 nan 8.210 nan 0.000 0.418 119 R N 0.128 120.650 120.500 0.036 0.000 2.120 119 R HA -0.171 4.169 4.340 0.000 0.000 0.234 119 R C 2.061 178.379 176.300 0.029 0.000 1.123 119 R CA 1.657 57.776 56.100 0.033 0.000 0.975 119 R CB -0.446 29.871 30.300 0.028 0.000 0.866 119 R HN 0.522 nan 8.270 nan 0.000 0.446 120 E N 0.581 120.797 120.200 0.026 0.000 2.204 120 E HA -0.124 4.226 4.350 0.000 0.000 0.194 120 E C 1.691 178.306 176.600 0.024 0.000 0.989 120 E CA 0.722 57.136 56.400 0.023 0.000 0.824 120 E CB 0.046 29.758 29.700 0.020 0.000 0.756 120 E HN 0.335 nan 8.360 nan 0.000 0.477 121 L N 0.194 121.433 121.223 0.027 0.000 2.492 121 L HA 0.065 4.406 4.340 0.000 0.000 0.223 121 L C 0.684 177.572 176.870 0.030 0.000 1.132 121 L CA 0.305 55.161 54.840 0.027 0.000 0.850 121 L CB 0.298 42.373 42.059 0.028 0.000 0.966 121 L HN 0.060 nan 8.230 nan 0.000 0.454 122 L N 1.529 122.773 121.223 0.035 0.000 2.488 122 L HA 0.344 4.684 4.340 0.000 0.000 0.250 122 L C -2.293 174.601 176.870 0.039 0.000 1.280 122 L CA -1.602 53.262 54.840 0.040 0.000 0.929 122 L CB 1.224 43.314 42.059 0.051 0.000 1.200 122 L HN -0.139 nan 8.230 nan 0.000 0.495 123 P HA 0.109 nan 4.420 nan 0.000 0.272 123 P C 0.310 177.632 177.300 0.036 0.000 1.230 123 P CA 0.168 63.287 63.100 0.030 0.000 0.788 123 P CB 0.868 32.583 31.700 0.025 0.000 0.949 124 S N -0.972 114.749 115.700 0.034 0.000 3.559 124 S HA -0.152 4.318 4.470 0.000 0.000 0.369 124 S C 0.939 175.574 174.600 0.059 0.000 0.987 124 S CA 0.741 58.965 58.200 0.041 0.000 1.187 124 S CB -2.119 61.104 63.200 0.039 0.000 0.914 124 S HN 1.015 nan 8.310 nan 0.000 0.480 125 G N 0.463 109.297 108.800 0.056 0.000 2.340 125 G HA2 0.296 4.256 3.960 0.000 0.000 0.245 125 G HA3 0.296 4.256 3.960 0.000 0.000 0.245 125 G C -0.273 174.688 174.900 0.102 0.000 1.294 125 G CA -0.324 44.823 45.100 0.078 0.000 0.896 125 G HN 0.507 nan 8.290 nan 0.000 0.522 126 Y N 3.073 123.391 120.300 0.029 0.000 2.526 126 Y HA 0.280 4.830 4.550 0.000 0.000 0.330 126 Y C 0.093 176.035 175.900 0.069 0.000 1.156 126 Y CA -0.053 58.070 58.100 0.039 0.000 1.419 126 Y CB 0.822 39.296 38.460 0.023 0.000 1.250 126 Y HN 0.285 nan 8.280 nan 0.000 0.540 127 V N 8.361 127.866 119.914 -0.682 0.000 2.311 127 V HA 0.012 4.132 4.120 0.000 0.000 0.275 127 V C -0.620 175.126 176.094 -0.581 0.000 1.022 127 V CA -0.928 61.106 62.300 -0.443 0.000 0.830 127 V CB 0.037 31.723 31.823 -0.227 0.000 1.012 127 V HN 0.813 nan 8.190 nan 0.000 0.452 128 W N 6.123 127.151 121.300 -0.453 0.000 2.529 128 W HA 0.322 4.982 4.660 0.000 0.000 0.319 128 W C 0.396 176.835 176.519 -0.133 0.000 1.362 128 W CA -0.480 56.746 57.345 -0.198 0.000 1.348 128 W CB 0.089 29.564 29.460 0.024 0.000 1.403 128 W HN 0.599 nan 8.180 nan 0.000 0.519 129 E N 0.000 120.140 120.200 -0.100 0.000 2.725 129 E HA 0.000 4.350 4.350 0.000 0.000 0.291 129 E CA 0.000 56.276 56.400 -0.206 0.000 0.976 129 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440