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 2edm_1_A DATA FIRST_RESID 41 DATA SEQUENCE SVVANYDQMM RVPIQRRAKV MSIRGERSYN TPLGKVAMKN GLSDKDMKDV DATA SEQUENCE SADLVISTVT APRTDPAGTG AENSNMTLKI LNNTGVDLLI NDITVRPTVI DATA SEQUENCE AGNIKGNTMS NTYFSSKDIK SSSSKITLID VCSKFEDGAA FEATMNIGFT DATA SEQUENCE SKNVIDIKDE I 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 41 S HA 0.000 nan 4.470 nan 0.000 0.327 41 S C 0.000 174.606 174.600 0.009 0.000 1.055 41 S CA 0.000 58.205 58.200 0.008 0.000 1.107 41 S CB 0.000 63.205 63.200 0.008 0.000 0.593 42 V N 4.288 124.208 119.914 0.011 0.000 2.864 42 V HA 0.812 4.932 4.120 0.000 0.000 0.314 42 V C -0.298 175.805 176.094 0.015 0.000 1.073 42 V CA -0.634 61.673 62.300 0.012 0.000 0.956 42 V CB 2.083 33.914 31.823 0.012 0.000 1.023 42 V HN 0.730 nan 8.190 nan 0.000 0.435 43 V N 1.583 121.507 119.914 0.016 0.000 2.914 43 V HA 0.990 5.110 4.120 0.000 0.000 0.314 43 V C -0.125 175.983 176.094 0.024 0.000 1.084 43 V CA -0.311 62.001 62.300 0.020 0.000 0.963 43 V CB 1.969 33.803 31.823 0.019 0.000 1.025 43 V HN 1.166 nan 8.190 nan 0.000 0.432 44 A N 3.218 126.057 122.820 0.031 0.000 2.574 44 A HA 0.892 5.212 4.320 0.000 0.000 0.297 44 A C -1.134 176.482 177.584 0.053 0.000 1.062 44 A CA -0.651 51.410 52.037 0.039 0.000 0.686 44 A CB 1.970 20.994 19.000 0.040 0.000 1.285 44 A HN 0.933 nan 8.150 nan 0.000 0.403 45 N N -0.134 118.606 118.700 0.066 0.000 2.902 45 N HA 0.523 5.263 4.740 0.000 0.000 0.268 45 N C -1.530 174.067 175.510 0.146 0.000 1.450 45 N CA -0.559 52.547 53.050 0.095 0.000 0.819 45 N CB 1.328 39.858 38.487 0.071 0.000 1.540 45 N HN 0.690 nan 8.380 nan 0.000 0.545 46 Y N -0.133 120.183 120.300 0.026 0.000 2.352 46 Y HA 0.495 5.045 4.550 0.000 0.000 0.339 46 Y C -1.436 174.490 175.900 0.044 0.000 0.992 46 Y CA -0.440 57.678 58.100 0.029 0.000 1.100 46 Y CB 1.474 39.948 38.460 0.023 0.000 1.192 46 Y HN 0.533 nan 8.280 nan 0.000 0.458 47 D N 3.869 123.846 120.400 -0.705 0.000 2.575 47 D HA 0.365 5.005 4.640 0.000 0.000 0.236 47 D C -1.536 174.325 176.300 -0.733 0.000 1.075 47 D CA -0.549 53.149 54.000 -0.504 0.000 0.860 47 D CB 1.929 42.590 40.800 -0.232 0.000 1.475 47 D HN 0.549 nan 8.370 nan 0.000 0.474 48 Q N 1.800 121.410 119.800 -0.316 0.000 2.281 48 Q HA 0.383 4.723 4.340 0.000 0.000 0.263 48 Q C -1.755 174.285 176.000 0.067 0.000 0.989 48 Q CA -0.819 54.903 55.803 -0.135 0.000 0.852 48 Q CB 1.862 30.593 28.738 -0.013 0.000 1.337 48 Q HN 0.359 nan 8.270 nan 0.000 0.418 49 M N 6.135 125.766 119.600 0.052 0.000 2.180 49 M HA 0.451 4.931 4.480 0.000 0.000 0.350 49 M C -1.435 174.939 176.300 0.124 0.000 1.125 49 M CA -0.489 54.857 55.300 0.076 0.000 1.031 49 M CB 1.123 33.733 32.600 0.016 0.000 1.623 49 M HN 0.914 nan 8.290 nan 0.000 0.451 50 M N 4.943 124.648 119.600 0.175 0.000 2.393 50 M HA 0.579 5.059 4.480 0.000 0.000 0.316 50 M C -1.330 175.040 176.300 0.116 0.000 1.087 50 M CA -0.576 54.836 55.300 0.187 0.000 0.937 50 M CB 2.006 34.784 32.600 0.297 0.000 1.668 50 M HN 0.577 nan 8.290 nan 0.000 0.438 51 R N 2.708 123.249 120.500 0.069 0.000 2.196 51 R HA 0.541 4.881 4.340 0.000 0.000 0.340 51 R C -1.141 175.193 176.300 0.056 0.000 1.043 51 R CA -0.648 55.475 56.100 0.037 0.000 0.883 51 R CB 1.356 31.654 30.300 -0.004 0.000 1.078 51 R HN 0.628 nan 8.270 nan 0.000 0.462 52 V N 6.183 126.134 119.914 0.062 0.000 2.350 52 V HA 0.229 4.349 4.120 0.000 0.000 0.276 52 V C -2.089 174.034 176.094 0.048 0.000 1.028 52 V CA -2.364 59.977 62.300 0.068 0.000 0.860 52 V CB 1.524 33.390 31.823 0.072 0.000 0.990 52 V HN 0.585 nan 8.190 nan 0.000 0.453 53 P HA 0.331 nan 4.420 nan 0.000 0.271 53 P C -0.420 176.895 177.300 0.026 0.000 1.233 53 P CA 0.175 63.293 63.100 0.030 0.000 0.764 53 P CB 0.448 32.162 31.700 0.022 0.000 0.825 54 I N -0.635 119.948 120.570 0.023 0.000 3.108 54 I HA 0.707 4.877 4.170 0.000 0.000 0.312 54 I C -1.014 175.078 176.117 -0.042 0.000 1.095 54 I CA -1.243 60.057 61.300 0.000 0.000 1.000 54 I CB 2.442 40.451 38.000 0.015 0.000 1.229 54 I HN 0.072 nan 8.210 nan 0.000 0.454 55 Q N 2.753 122.497 119.800 -0.094 0.000 2.347 55 Q HA 0.443 4.783 4.340 0.000 0.000 0.271 55 Q C -1.664 174.164 176.000 -0.286 0.000 1.064 55 Q CA -0.761 54.938 55.803 -0.173 0.000 0.800 55 Q CB 2.854 31.526 28.738 -0.110 0.000 1.304 55 Q HN 0.677 nan 8.270 nan 0.000 0.438 56 R N 3.262 123.426 120.500 -0.560 0.000 2.338 56 R HA 0.449 4.789 4.340 0.000 0.000 0.317 56 R C -1.046 175.000 176.300 -0.423 0.000 0.968 56 R CA -0.385 55.335 56.100 -0.633 0.000 0.849 56 R CB 0.758 30.229 30.300 -1.382 0.000 1.128 56 R HN 0.476 nan 8.270 nan 0.000 0.448 57 R N 3.114 123.480 120.500 -0.224 0.000 2.472 57 R HA 0.333 4.673 4.340 0.000 0.000 0.294 57 R C 0.216 176.475 176.300 -0.067 0.000 1.243 57 R CA 0.309 56.333 56.100 -0.127 0.000 1.023 57 R CB 1.034 31.282 30.300 -0.086 0.000 1.157 57 R HN 0.906 nan 8.270 nan 0.000 0.530 58 A N 2.774 125.567 122.820 -0.044 0.000 5.295 58 A HA -0.369 3.951 4.320 0.000 0.000 0.313 58 A C 1.112 178.713 177.584 0.029 0.000 1.912 58 A CA 1.709 53.750 52.037 0.006 0.000 0.714 58 A CB -0.834 18.169 19.000 0.006 0.000 1.319 58 A HN 0.574 nan 8.150 nan 0.000 0.375 59 K N -0.750 119.668 120.400 0.031 0.000 2.525 59 K HA 0.375 4.695 4.320 0.000 0.000 0.192 59 K C -0.165 176.459 176.600 0.040 0.000 1.029 59 K CA 0.909 57.223 56.287 0.045 0.000 1.029 59 K CB 0.032 32.553 32.500 0.035 0.000 0.814 59 K HN 0.479 nan 8.250 nan 0.000 0.503 60 V N 1.449 121.372 119.914 0.015 0.000 2.495 60 V HA 0.372 4.493 4.120 0.000 0.000 0.298 60 V C -0.439 175.645 176.094 -0.017 0.000 1.031 60 V CA -0.718 61.587 62.300 0.008 0.000 0.871 60 V CB 1.787 33.609 31.823 -0.002 0.000 0.988 60 V HN 0.106 nan 8.190 nan 0.000 0.432 61 M N 4.283 123.887 119.600 0.006 0.000 2.294 61 M HA 0.613 5.093 4.480 0.000 0.000 0.335 61 M C -0.281 176.014 176.300 -0.008 0.000 1.079 61 M CA -0.167 55.124 55.300 -0.015 0.000 0.982 61 M CB 2.125 34.756 32.600 0.051 0.000 1.651 61 M HN 0.819 nan 8.290 nan 0.000 0.437 62 S N 2.791 118.473 115.700 -0.029 0.000 2.627 62 S HA 0.714 5.184 4.470 0.000 0.000 0.283 62 S C -0.614 173.981 174.600 -0.008 0.000 1.127 62 S CA -1.044 57.150 58.200 -0.012 0.000 0.863 62 S CB 1.332 64.522 63.200 -0.017 0.000 1.121 62 S HN 0.640 nan 8.310 nan 0.000 0.479 63 I N 2.179 122.752 120.570 0.006 0.000 2.441 63 I HA 0.291 4.461 4.170 0.000 0.000 0.287 63 I C 0.746 176.866 176.117 0.006 0.000 1.049 63 I CA -0.463 60.845 61.300 0.013 0.000 1.381 63 I CB 0.598 38.613 38.000 0.026 0.000 1.409 63 I HN 0.654 nan 8.210 nan 0.000 0.523 64 R N 5.213 125.716 120.500 0.005 0.000 2.346 64 R HA 0.763 5.103 4.340 0.000 0.000 0.311 64 R C 0.240 176.545 176.300 0.010 0.000 0.983 64 R CA -0.259 55.842 56.100 0.001 0.000 0.880 64 R CB 1.333 31.628 30.300 -0.008 0.000 1.100 64 R HN 0.831 nan 8.270 nan 0.000 0.453 65 G N 1.409 110.214 108.800 0.009 0.000 2.642 65 G HA2 -0.304 3.656 3.960 0.000 0.000 0.231 65 G HA3 -0.304 3.656 3.960 0.000 0.000 0.231 65 G C -0.987 173.926 174.900 0.021 0.000 1.338 65 G CA 0.183 45.292 45.100 0.014 0.000 0.883 65 G HN 0.921 nan 8.290 nan 0.000 0.570 66 E N -0.418 119.799 120.200 0.028 0.000 2.304 66 E HA 0.619 4.969 4.350 0.000 0.000 0.277 66 E C -0.377 176.257 176.600 0.056 0.000 0.898 66 E CA -0.813 55.609 56.400 0.037 0.000 0.764 66 E CB 1.175 30.891 29.700 0.028 0.000 1.216 66 E HN 0.650 nan 8.360 nan 0.000 0.419 67 R N 1.780 122.331 120.500 0.086 0.000 2.670 67 R HA 0.557 4.897 4.340 0.000 0.000 0.289 67 R C -1.236 175.166 176.300 0.170 0.000 0.965 67 R CA -0.959 55.229 56.100 0.148 0.000 0.899 67 R CB 2.302 32.728 30.300 0.210 0.000 1.173 67 R HN 0.363 nan 8.270 nan 0.000 0.456 68 S N 2.438 118.267 115.700 0.215 0.000 2.720 68 S HA 0.570 5.040 4.470 0.000 0.000 0.278 68 S C -1.674 173.061 174.600 0.225 0.000 1.172 68 S CA -0.657 57.615 58.200 0.120 0.000 1.019 68 S CB 0.526 63.753 63.200 0.045 0.000 1.049 68 S HN 0.551 nan 8.310 nan 0.000 0.483 69 Y N 1.506 121.801 120.300 -0.009 0.000 2.705 69 Y HA 0.645 5.195 4.550 0.000 0.000 0.332 69 Y C -0.809 175.083 175.900 -0.013 0.000 1.221 69 Y CA -1.405 56.690 58.100 -0.008 0.000 1.059 69 Y CB 0.380 38.838 38.460 -0.003 0.000 1.298 69 Y HN 0.402 nan 8.280 nan 0.000 0.459 70 N N 0.185 118.940 118.700 0.093 0.000 2.466 70 N HA 0.637 5.377 4.740 0.000 0.000 0.294 70 N C -1.133 174.418 175.510 0.068 0.000 1.129 70 N CA -0.304 52.748 53.050 0.003 0.000 0.931 70 N CB 2.087 40.584 38.487 0.016 0.000 1.193 70 N HN 0.817 nan 8.380 nan 0.000 0.500 71 T N -0.403 114.153 114.554 0.002 0.000 2.821 71 T HA 0.328 4.678 4.350 0.000 0.000 0.306 71 T C -1.995 172.701 174.700 -0.007 0.000 1.313 71 T CA -1.375 60.754 62.100 0.047 0.000 1.012 71 T CB 1.194 70.104 68.868 0.071 0.000 1.298 71 T HN 0.060 nan 8.240 nan 0.000 0.502 72 P HA -0.082 nan 4.420 nan 0.000 0.218 72 P C 1.069 178.264 177.300 -0.176 0.000 1.152 72 P CA 1.373 64.408 63.100 -0.108 0.000 0.857 72 P CB -0.123 31.472 31.700 -0.175 0.000 0.787 73 L N -5.749 115.380 121.223 -0.156 0.000 2.685 73 L HA 0.567 4.907 4.340 0.000 0.000 0.233 73 L C 0.807 177.605 176.870 -0.120 0.000 1.173 73 L CA -0.115 54.633 54.840 -0.155 0.000 0.961 73 L CB -0.571 41.406 42.059 -0.137 0.000 1.217 73 L HN 0.009 nan 8.230 nan 0.000 0.478 74 G N 0.958 109.694 108.800 -0.106 0.000 2.434 74 G HA2 -0.150 3.810 3.960 0.000 0.000 0.671 74 G HA3 -0.150 3.810 3.960 0.000 0.000 0.671 74 G C -1.061 173.761 174.900 -0.130 0.000 1.280 74 G CA -0.559 44.480 45.100 -0.103 0.000 0.975 74 G HN 0.313 nan 8.290 nan 0.000 0.510 75 K N -0.335 119.987 120.400 -0.130 0.000 2.368 75 K HA 0.523 4.843 4.320 0.000 0.000 0.282 75 K C -0.017 176.435 176.600 -0.246 0.000 1.035 75 K CA -0.428 55.757 56.287 -0.171 0.000 0.973 75 K CB 0.654 33.084 32.500 -0.116 0.000 0.957 75 K HN 0.546 nan 8.250 nan 0.000 0.474 76 V N 2.738 122.402 119.914 -0.417 0.000 2.513 76 V HA 0.690 4.810 4.120 0.000 0.000 0.299 76 V C -0.507 175.351 176.094 -0.392 0.000 1.035 76 V CA -0.851 61.166 62.300 -0.472 0.000 0.889 76 V CB 1.371 32.750 31.823 -0.741 0.000 0.988 76 V HN 0.947 nan 8.190 nan 0.000 0.440 77 A N 6.046 128.738 122.820 -0.212 0.000 2.449 77 A HA 1.005 5.325 4.320 0.000 0.000 0.302 77 A C -0.764 176.794 177.584 -0.044 0.000 1.048 77 A CA -0.671 51.306 52.037 -0.101 0.000 0.708 77 A CB 1.936 20.895 19.000 -0.069 0.000 1.274 77 A HN 1.064 nan 8.150 nan 0.000 0.410 78 M N 1.244 120.850 119.600 0.010 0.000 2.433 78 M HA 0.851 5.331 4.480 0.000 0.000 0.290 78 M C -1.096 175.224 176.300 0.034 0.000 1.173 78 M CA -0.623 54.696 55.300 0.032 0.000 0.905 78 M CB 2.299 34.940 32.600 0.068 0.000 1.692 78 M HN 0.624 nan 8.290 nan 0.000 0.462 79 K N 2.083 122.499 120.400 0.026 0.000 2.610 79 K HA 0.313 4.633 4.320 0.000 0.000 0.267 79 K C -1.880 174.731 176.600 0.019 0.000 0.943 79 K CA -0.614 55.687 56.287 0.022 0.000 0.862 79 K CB 2.233 34.742 32.500 0.015 0.000 1.376 79 K HN 0.951 nan 8.250 nan 0.000 0.412 80 N N 0.759 119.468 118.700 0.016 0.000 2.371 80 N HA 0.176 4.916 4.740 0.000 0.000 0.243 80 N C 0.305 175.822 175.510 0.011 0.000 1.287 80 N CA 1.854 54.912 53.050 0.013 0.000 0.911 80 N CB 0.545 39.037 38.487 0.008 0.000 1.142 80 N HN 0.746 nan 8.380 nan 0.000 0.451 81 G N 1.059 109.865 108.800 0.011 0.000 2.385 81 G HA2 -0.244 3.716 3.960 0.000 0.000 0.284 81 G HA3 -0.244 3.716 3.960 0.000 0.000 0.284 81 G C -0.293 174.612 174.900 0.009 0.000 0.899 81 G CA 0.522 45.628 45.100 0.010 0.000 1.204 81 G HN 0.406 nan 8.290 nan 0.000 0.486 82 L N 0.354 121.583 121.223 0.009 0.000 2.379 82 L HA 0.544 4.884 4.340 0.000 0.000 0.269 82 L C 1.298 178.172 176.870 0.007 0.000 1.084 82 L CA -0.488 54.357 54.840 0.007 0.000 0.802 82 L CB 1.536 43.599 42.059 0.006 0.000 1.175 82 L HN 0.460 nan 8.230 nan 0.000 0.448 83 S N -0.699 115.005 115.700 0.006 0.000 2.632 83 S HA 0.117 4.588 4.470 0.000 0.000 0.267 83 S C 0.440 175.043 174.600 0.005 0.000 1.276 83 S CA -0.775 57.428 58.200 0.006 0.000 0.998 83 S CB 1.040 64.243 63.200 0.004 0.000 0.953 83 S HN 0.597 nan 8.310 nan 0.000 0.547 84 D N 0.739 121.142 120.400 0.006 0.000 2.378 84 D HA 0.010 4.650 4.640 0.000 0.000 0.227 84 D C 1.081 177.382 176.300 0.003 0.000 1.012 84 D CA 0.528 54.532 54.000 0.005 0.000 0.905 84 D CB 0.172 40.976 40.800 0.007 0.000 0.895 84 D HN 0.512 nan 8.370 nan 0.000 0.532 85 K N 0.001 120.402 120.400 0.002 0.000 2.306 85 K HA 0.056 4.376 4.320 0.000 0.000 0.200 85 K C 1.402 178.001 176.600 -0.001 0.000 1.083 85 K CA 0.146 56.433 56.287 0.000 0.000 0.959 85 K CB -0.195 32.305 32.500 0.001 0.000 0.994 85 K HN -0.046 nan 8.250 nan 0.000 0.492 86 D N 1.809 122.209 120.400 -0.001 0.000 2.097 86 D HA -0.060 4.580 4.640 0.000 0.000 0.195 86 D C 2.030 178.328 176.300 -0.004 0.000 0.989 86 D CA 1.189 55.188 54.000 -0.002 0.000 0.827 86 D CB -0.065 40.734 40.800 -0.000 0.000 0.966 86 D HN 0.122 nan 8.370 nan 0.000 0.456 87 M N 0.364 119.962 119.600 -0.003 0.000 2.106 87 M HA -0.211 4.269 4.480 0.000 0.000 0.259 87 M C 2.083 178.376 176.300 -0.010 0.000 1.068 87 M CA 1.365 56.661 55.300 -0.006 0.000 1.100 87 M CB -0.134 32.464 32.600 -0.003 0.000 1.351 87 M HN -0.190 nan 8.290 nan 0.000 0.404 88 K N 0.284 120.680 120.400 -0.008 0.000 2.283 88 K HA -0.100 4.220 4.320 0.000 0.000 0.202 88 K C 1.286 177.879 176.600 -0.012 0.000 1.048 88 K CA 1.047 57.328 56.287 -0.010 0.000 0.948 88 K CB -0.066 32.430 32.500 -0.007 0.000 0.742 88 K HN 0.312 nan 8.250 nan 0.000 0.458 89 D N -0.451 119.943 120.400 -0.010 0.000 2.271 89 D HA -0.027 4.613 4.640 0.000 0.000 0.206 89 D C -0.131 176.161 176.300 -0.014 0.000 0.967 89 D CA 0.228 54.222 54.000 -0.011 0.000 0.867 89 D CB 0.224 41.020 40.800 -0.008 0.000 0.960 89 D HN -0.135 nan 8.370 nan 0.000 0.509 90 V N 2.562 122.467 119.914 -0.015 0.000 2.644 90 V HA -0.098 4.022 4.120 0.000 0.000 0.305 90 V C 0.916 176.995 176.094 -0.026 0.000 1.053 90 V CA 0.161 62.450 62.300 -0.020 0.000 1.186 90 V CB 0.607 32.416 31.823 -0.022 0.000 0.895 90 V HN 0.162 nan 8.190 nan 0.000 0.490 91 S N 3.832 119.516 115.700 -0.026 0.000 3.036 91 S HA 0.704 5.174 4.470 0.000 0.000 0.301 91 S C -0.087 174.487 174.600 -0.043 0.000 1.205 91 S CA 0.075 58.257 58.200 -0.030 0.000 0.999 91 S CB 0.272 63.458 63.200 -0.024 0.000 1.337 91 S HN 1.443 nan 8.310 nan 0.000 0.515 92 A N 2.027 124.816 122.820 -0.052 0.000 2.586 92 A HA 0.576 4.897 4.320 0.000 0.000 0.291 92 A C -0.128 177.410 177.584 -0.076 0.000 1.062 92 A CA -0.786 51.207 52.037 -0.074 0.000 0.666 92 A CB 0.468 19.414 19.000 -0.091 0.000 1.281 92 A HN 0.447 nan 8.150 nan 0.000 0.421 93 D N -0.550 119.794 120.400 -0.094 0.000 2.333 93 D HA 0.142 4.782 4.640 0.000 0.000 0.208 93 D C -0.272 175.966 176.300 -0.103 0.000 0.984 93 D CA 1.144 55.090 54.000 -0.090 0.000 0.873 93 D CB 0.618 41.361 40.800 -0.094 0.000 0.935 93 D HN 0.264 nan 8.370 nan 0.000 0.521 94 L N 1.183 122.329 121.223 -0.129 0.000 2.491 94 L HA 0.232 4.572 4.340 0.000 0.000 0.267 94 L C -1.144 175.648 176.870 -0.130 0.000 0.971 94 L CA -0.899 53.855 54.840 -0.143 0.000 0.857 94 L CB 1.988 43.918 42.059 -0.214 0.000 1.226 94 L HN -0.208 nan 8.230 nan 0.000 0.408 95 V N 3.278 123.142 119.914 -0.083 0.000 2.384 95 V HA 0.724 4.844 4.120 0.000 0.000 0.287 95 V C -0.407 175.670 176.094 -0.028 0.000 1.020 95 V CA -0.376 61.889 62.300 -0.058 0.000 0.850 95 V CB 1.453 33.253 31.823 -0.039 0.000 0.987 95 V HN 0.612 nan 8.190 nan 0.000 0.436 96 I N 5.219 125.781 120.570 -0.013 0.000 2.377 96 I HA 0.759 4.929 4.170 0.000 0.000 0.293 96 I C 0.445 176.579 176.117 0.029 0.000 0.987 96 I CA 0.507 61.824 61.300 0.028 0.000 1.185 96 I CB 1.772 39.811 38.000 0.065 0.000 1.341 96 I HN 0.894 nan 8.210 nan 0.000 0.455 97 S N 2.779 118.498 115.700 0.032 0.000 2.998 97 S HA 0.854 5.324 4.470 0.000 0.000 0.321 97 S C -0.746 173.872 174.600 0.030 0.000 1.171 97 S CA -0.104 58.112 58.200 0.027 0.000 0.882 97 S CB 1.600 64.811 63.200 0.018 0.000 1.301 97 S HN 0.744 nan 8.310 nan 0.000 0.629 98 T N -1.416 113.153 114.554 0.025 0.000 2.816 98 T HA 0.636 4.986 4.350 0.000 0.000 0.299 98 T C -1.314 173.399 174.700 0.022 0.000 1.230 98 T CA -0.611 61.504 62.100 0.026 0.000 1.007 98 T CB 0.881 69.763 68.868 0.025 0.000 1.289 98 T HN 0.406 nan 8.240 nan 0.000 0.508 99 V N 3.148 123.076 119.914 0.023 0.000 2.356 99 V HA 0.179 4.299 4.120 0.000 0.000 0.258 99 V C 1.779 177.883 176.094 0.018 0.000 1.065 99 V CA 0.060 62.373 62.300 0.021 0.000 0.935 99 V CB -0.292 31.545 31.823 0.024 0.000 1.061 99 V HN 1.183 nan 8.190 nan 0.000 0.484 100 T N 3.616 118.178 114.554 0.014 0.000 2.668 100 T HA -0.269 4.081 4.350 0.000 0.000 0.265 100 T C 1.039 175.746 174.700 0.011 0.000 1.041 100 T CA 2.149 64.255 62.100 0.010 0.000 1.160 100 T CB -0.039 68.834 68.868 0.008 0.000 0.857 100 T HN 0.826 nan 8.240 nan 0.000 0.455 101 A N 2.321 125.149 122.820 0.012 0.000 2.690 101 A HA 0.475 4.796 4.320 0.000 0.000 0.342 101 A C -1.788 175.806 177.584 0.018 0.000 1.410 101 A CA -1.537 50.508 52.037 0.013 0.000 0.958 101 A CB 0.646 19.653 19.000 0.011 0.000 1.153 101 A HN 0.200 nan 8.150 nan 0.000 0.497 102 P HA -0.064 nan 4.420 nan 0.000 0.285 102 P C 1.031 178.348 177.300 0.028 0.000 1.521 102 P CA -0.157 62.960 63.100 0.028 0.000 0.792 102 P CB -0.154 31.566 31.700 0.033 0.000 1.613 103 R N -0.140 120.374 120.500 0.022 0.000 2.327 103 R HA -0.244 4.096 4.340 0.000 0.000 0.239 103 R C 1.416 177.730 176.300 0.023 0.000 1.085 103 R CA 2.267 58.379 56.100 0.020 0.000 0.890 103 R CB -2.478 27.832 30.300 0.017 0.000 0.983 103 R HN 0.348 nan 8.270 nan 0.000 0.419 104 T N 1.852 116.423 114.554 0.027 0.000 2.709 104 T HA -0.072 4.278 4.350 0.000 0.000 0.269 104 T C -0.072 174.648 174.700 0.033 0.000 1.008 104 T CA 0.802 62.920 62.100 0.030 0.000 1.194 104 T CB -0.028 nan 68.868 nan 0.000 0.986 104 T HN 0.227 nan 8.240 nan 0.000 0.508 105 D N 4.349 124.762 120.400 0.022 0.000 2.736 105 D HA 0.407 5.047 4.640 0.000 0.000 0.243 105 D C -2.536 173.766 176.300 0.003 0.000 1.304 105 D CA -1.365 52.647 54.000 0.020 0.000 0.934 105 D CB 1.593 42.404 40.800 0.018 0.000 1.382 105 D HN 0.257 nan 8.370 nan 0.000 0.571 106 P HA 0.277 nan 4.420 nan 0.000 0.266 106 P C -0.787 176.492 177.300 -0.034 0.000 1.195 106 P CA -0.371 62.705 63.100 -0.040 0.000 0.768 106 P CB 0.607 32.260 31.700 -0.078 0.000 0.838 107 A N 2.058 124.854 122.820 -0.040 0.000 2.401 107 A HA 0.523 4.843 4.320 0.000 0.000 0.259 107 A C 1.321 178.883 177.584 -0.038 0.000 1.103 107 A CA 0.456 52.474 52.037 -0.031 0.000 0.789 107 A CB -0.485 18.497 19.000 -0.030 0.000 1.035 107 A HN 0.895 nan 8.150 nan 0.000 0.491 108 G N 1.247 110.030 108.800 -0.027 0.000 2.184 108 G HA2 -0.134 3.826 3.960 0.000 0.000 0.206 108 G HA3 -0.134 3.826 3.960 0.000 0.000 0.206 108 G C 0.464 175.351 174.900 -0.023 0.000 0.995 108 G CA 0.531 45.614 45.100 -0.028 0.000 0.651 108 G HN 1.862 nan 8.290 nan 0.000 0.511 109 T N -0.419 114.125 114.554 -0.018 0.000 2.910 109 T HA 0.675 5.025 4.350 0.000 0.000 0.293 109 T C 0.863 175.566 174.700 0.005 0.000 1.015 109 T CA 0.533 62.629 62.100 -0.007 0.000 1.094 109 T CB 2.318 71.186 68.868 0.000 0.000 0.968 109 T HN 1.393 nan 8.240 nan 0.000 0.521 110 G N -0.376 108.433 108.800 0.014 0.000 3.175 110 G HA2 0.601 4.561 3.960 0.000 0.000 0.255 110 G HA3 0.601 4.561 3.960 0.000 0.000 0.255 110 G C 0.959 175.883 174.900 0.041 0.000 1.352 110 G CA -0.545 44.569 45.100 0.023 0.000 1.037 110 G HN 0.947 nan 8.290 nan 0.000 0.556 111 A N -0.800 122.048 122.820 0.047 0.000 2.070 111 A HA 0.043 4.363 4.320 0.000 0.000 0.220 111 A C 1.878 179.521 177.584 0.099 0.000 1.159 111 A CA 2.131 54.206 52.037 0.063 0.000 0.656 111 A CB -0.380 18.652 19.000 0.054 0.000 0.800 111 A HN 0.559 nan 8.150 nan 0.000 0.453 112 E N 0.939 121.200 120.200 0.101 0.000 2.482 112 E HA 0.036 4.386 4.350 0.000 0.000 0.196 112 E C 0.349 177.058 176.600 0.181 0.000 1.047 112 E CA 0.106 56.600 56.400 0.155 0.000 0.869 112 E CB -0.226 29.541 29.700 0.113 0.000 0.836 112 E HN 0.543 nan 8.360 nan 0.000 0.520 113 N N 0.258 119.024 118.700 0.111 0.000 2.458 113 N HA 0.392 5.132 4.740 0.000 0.000 0.271 113 N C -0.667 174.930 175.510 0.145 0.000 1.210 113 N CA -0.179 52.916 53.050 0.074 0.000 0.978 113 N CB 1.572 40.073 38.487 0.024 0.000 1.206 113 N HN -0.010 nan 8.380 nan 0.000 0.536 114 S N -0.268 115.510 115.700 0.130 0.000 2.537 114 S HA 0.401 4.871 4.470 0.000 0.000 0.271 114 S C -1.654 173.017 174.600 0.118 0.000 1.148 114 S CA -0.839 57.457 58.200 0.159 0.000 0.868 114 S CB 0.869 64.242 63.200 0.288 0.000 1.115 114 S HN 0.517 nan 8.310 nan 0.000 0.461 115 N N 2.007 120.762 118.700 0.093 0.000 2.453 115 N HA 0.684 5.424 4.740 0.000 0.000 0.290 115 N C -1.127 174.428 175.510 0.074 0.000 1.250 115 N CA -0.654 52.447 53.050 0.084 0.000 0.815 115 N CB 1.960 40.489 38.487 0.070 0.000 1.381 115 N HN 0.709 nan 8.380 nan 0.000 0.510 116 M N 0.191 119.835 119.600 0.073 0.000 2.490 116 M HA 0.229 4.709 4.480 0.000 0.000 0.286 116 M C -1.863 174.472 176.300 0.057 0.000 1.185 116 M CA -0.337 54.997 55.300 0.057 0.000 0.912 116 M CB 2.198 34.831 32.600 0.056 0.000 1.744 116 M HN 0.366 nan 8.290 nan 0.000 0.494 117 T N 4.497 119.079 114.554 0.046 0.000 2.864 117 T HA 0.496 4.846 4.350 0.000 0.000 0.310 117 T C -0.496 174.228 174.700 0.039 0.000 1.040 117 T CA -0.484 61.644 62.100 0.046 0.000 0.977 117 T CB 0.627 69.521 68.868 0.043 0.000 0.976 117 T HN 0.514 nan 8.240 nan 0.000 0.459 118 L N 3.278 124.524 121.223 0.038 0.000 2.397 118 L HA 0.403 4.743 4.340 0.000 0.000 0.271 118 L C 0.570 177.466 176.870 0.042 0.000 1.148 118 L CA -0.229 54.635 54.840 0.039 0.000 0.825 118 L CB 0.590 42.671 42.059 0.035 0.000 1.117 118 L HN 0.369 nan 8.230 nan 0.000 0.456 119 K N 4.835 125.260 120.400 0.042 0.000 2.358 119 K HA 0.625 4.945 4.320 0.000 0.000 0.260 119 K C -1.131 175.495 176.600 0.043 0.000 0.956 119 K CA -0.366 55.943 56.287 0.038 0.000 0.834 119 K CB 1.914 34.431 32.500 0.028 0.000 1.102 119 K HN 0.418 nan 8.250 nan 0.000 0.431 120 I N 3.876 124.474 120.570 0.047 0.000 2.466 120 I HA 0.270 4.440 4.170 0.000 0.000 0.289 120 I C -1.164 174.969 176.117 0.027 0.000 1.026 120 I CA -1.196 60.133 61.300 0.048 0.000 1.078 120 I CB 1.697 39.751 38.000 0.091 0.000 1.249 120 I HN 0.325 nan 8.210 nan 0.000 0.429 121 L N 6.758 127.984 121.223 0.005 0.000 2.294 121 L HA 0.486 4.826 4.340 0.000 0.000 0.283 121 L C -0.662 176.193 176.870 -0.024 0.000 1.015 121 L CA -0.106 54.730 54.840 -0.006 0.000 0.831 121 L CB 0.910 42.961 42.059 -0.012 0.000 1.217 121 L HN 0.514 nan 8.230 nan 0.000 0.420 122 N N 3.592 122.281 118.700 -0.018 0.000 2.469 122 N HA 0.360 5.100 4.740 0.000 0.000 0.253 122 N C -0.604 174.886 175.510 -0.033 0.000 0.970 122 N CA -0.055 52.974 53.050 -0.035 0.000 0.940 122 N CB 0.587 39.064 38.487 -0.017 0.000 1.128 122 N HN 0.536 nan 8.380 nan 0.000 0.503 123 N N 1.726 120.397 118.700 -0.048 0.000 2.351 123 N HA 0.027 4.767 4.740 0.000 0.000 0.254 123 N C 0.495 175.974 175.510 -0.052 0.000 1.241 123 N CA 0.159 53.184 53.050 -0.042 0.000 0.883 123 N CB 0.699 39.162 38.487 -0.041 0.000 1.202 123 N HN 0.689 nan 8.380 nan 0.000 0.512 124 T N -3.373 111.145 114.554 -0.060 0.000 3.067 124 T HA 0.122 4.473 4.350 0.000 0.000 0.261 124 T C 1.408 176.075 174.700 -0.055 0.000 1.110 124 T CA 0.886 62.944 62.100 -0.069 0.000 1.113 124 T CB 0.164 68.981 68.868 -0.085 0.000 0.917 124 T HN 0.231 nan 8.240 nan 0.000 0.499 125 G N 0.781 109.557 108.800 -0.039 0.000 2.137 125 G HA2 -0.122 3.839 3.960 0.000 0.000 0.237 125 G HA3 -0.122 3.839 3.960 0.000 0.000 0.237 125 G C 0.086 174.972 174.900 -0.024 0.000 1.002 125 G CA 0.299 45.381 45.100 -0.030 0.000 0.702 125 G HN 1.732 nan 8.290 nan 0.000 0.515 126 V N -3.133 116.769 119.914 -0.019 0.000 2.760 126 V HA 0.719 4.839 4.120 0.000 0.000 0.309 126 V C -0.500 175.604 176.094 0.018 0.000 1.077 126 V CA -1.511 60.788 62.300 -0.002 0.000 0.910 126 V CB 2.160 33.978 31.823 -0.008 0.000 1.008 126 V HN 0.066 nan 8.190 nan 0.000 0.424 127 D N 4.205 124.624 120.400 0.032 0.000 2.425 127 D HA 0.465 5.105 4.640 0.000 0.000 0.247 127 D C -0.396 175.949 176.300 0.075 0.000 1.147 127 D CA 0.593 54.620 54.000 0.046 0.000 0.879 127 D CB 1.653 42.479 40.800 0.044 0.000 1.179 127 D HN 0.564 nan 8.370 nan 0.000 0.456 128 L N 2.447 123.727 121.223 0.095 0.000 2.342 128 L HA 0.539 4.879 4.340 0.000 0.000 0.271 128 L C -0.641 176.328 176.870 0.166 0.000 1.008 128 L CA -1.045 53.890 54.840 0.159 0.000 0.818 128 L CB 1.940 44.116 42.059 0.196 0.000 1.296 128 L HN 0.129 nan 8.230 nan 0.000 0.427 129 L N 2.948 124.274 121.223 0.172 0.000 2.431 129 L HA 0.566 4.906 4.340 0.000 0.000 0.266 129 L C -0.986 175.896 176.870 0.020 0.000 0.978 129 L CA -0.118 54.780 54.840 0.097 0.000 0.822 129 L CB 1.979 44.081 42.059 0.072 0.000 1.310 129 L HN 0.373 nan 8.230 nan 0.000 0.409 130 I N 5.112 125.621 120.570 -0.101 0.000 2.352 130 I HA 0.250 4.420 4.170 0.000 0.000 0.290 130 I C 0.593 176.621 176.117 -0.148 0.000 1.036 130 I CA -0.271 60.816 61.300 -0.355 0.000 1.336 130 I CB 0.931 38.597 38.000 -0.556 0.000 1.407 130 I HN 0.786 nan 8.210 nan 0.000 0.497 131 N N 4.924 123.527 118.700 -0.161 0.000 2.282 131 N HA 0.050 4.790 4.740 0.000 0.000 0.185 131 N C -0.153 175.373 175.510 0.028 0.000 1.099 131 N CA 0.161 53.211 53.050 0.001 0.000 0.878 131 N CB 0.761 39.243 38.487 -0.009 0.000 0.993 131 N HN 0.591 nan 8.380 nan 0.000 0.481 132 D N -0.171 120.065 120.400 -0.274 0.000 2.706 132 D HA 0.369 5.010 4.640 0.000 0.000 0.227 132 D C -1.521 174.439 176.300 -0.568 0.000 1.233 132 D CA -0.408 53.429 54.000 -0.271 0.000 0.768 132 D CB 1.978 42.730 40.800 -0.080 0.000 1.490 132 D HN -0.030 nan 8.370 nan 0.000 0.458 133 I N 1.626 121.922 120.570 -0.456 0.000 2.607 133 I HA 0.348 4.518 4.170 0.000 0.000 0.290 133 I C -0.795 175.270 176.117 -0.087 0.000 1.129 133 I CA -0.471 60.616 61.300 -0.355 0.000 1.042 133 I CB 2.468 40.164 38.000 -0.505 0.000 1.242 133 I HN 0.217 nan 8.210 nan 0.000 0.421 134 T N 4.226 118.751 114.554 -0.049 0.000 2.952 134 T HA 0.453 4.803 4.350 0.000 0.000 0.305 134 T C -0.659 174.074 174.700 0.055 0.000 1.064 134 T CA -0.589 61.522 62.100 0.019 0.000 1.008 134 T CB 2.522 71.399 68.868 0.015 0.000 1.078 134 T HN 0.153 nan 8.240 nan 0.000 0.459 135 V N 3.624 123.608 119.914 0.116 0.000 2.370 135 V HA 0.543 4.663 4.120 0.000 0.000 0.279 135 V C 0.150 176.335 176.094 0.151 0.000 1.029 135 V CA -0.605 61.808 62.300 0.188 0.000 0.870 135 V CB 0.960 33.016 31.823 0.389 0.000 0.984 135 V HN 0.696 nan 8.190 nan 0.000 0.451 136 R N 4.668 125.230 120.500 0.103 0.000 2.892 136 R HA 0.589 4.929 4.340 0.000 0.000 0.265 136 R C -2.775 173.549 176.300 0.039 0.000 1.025 136 R CA -2.007 54.128 56.100 0.058 0.000 0.982 136 R CB 1.863 32.184 30.300 0.035 0.000 1.185 136 R HN 0.381 nan 8.270 nan 0.000 0.484 137 P HA 0.131 nan 4.420 nan 0.000 0.273 137 P C -0.780 176.523 177.300 0.005 0.000 1.250 137 P CA -0.162 62.928 63.100 -0.018 0.000 0.793 137 P CB 0.680 32.356 31.700 -0.039 0.000 1.011 138 T N -0.992 113.566 114.554 0.007 0.000 2.916 138 T HA 0.539 4.889 4.350 0.000 0.000 0.292 138 T C -0.767 173.934 174.700 0.002 0.000 1.064 138 T CA -0.599 61.507 62.100 0.009 0.000 1.011 138 T CB 1.216 70.096 68.868 0.020 0.000 1.152 138 T HN 0.025 nan 8.240 nan 0.000 0.510 139 V N 2.098 122.011 119.914 -0.001 0.000 2.407 139 V HA 0.524 4.644 4.120 0.000 0.000 0.291 139 V C -0.779 175.313 176.094 -0.002 0.000 1.018 139 V CA -0.630 61.668 62.300 -0.003 0.000 0.842 139 V CB 0.978 32.798 31.823 -0.006 0.000 0.996 139 V HN 0.737 nan 8.190 nan 0.000 0.426 140 I N 3.651 124.220 120.570 -0.001 0.000 2.447 140 I HA 0.605 4.775 4.170 0.000 0.000 0.287 140 I C 0.709 176.825 176.117 -0.001 0.000 1.023 140 I CA -0.812 60.488 61.300 -0.001 0.000 1.083 140 I CB 1.876 39.877 38.000 0.003 0.000 1.245 140 I HN 0.793 nan 8.210 nan 0.000 0.434 141 A N 4.622 127.440 122.820 -0.003 0.000 2.822 141 A HA -0.088 4.232 4.320 0.000 0.000 0.287 141 A C 1.322 178.905 177.584 -0.003 0.000 1.479 141 A CA 0.931 52.967 52.037 -0.003 0.000 0.779 141 A CB -1.961 17.039 19.000 -0.001 0.000 1.022 141 A HN 1.974 nan 8.150 nan 0.000 0.532 142 G N -1.730 107.068 108.800 -0.004 0.000 2.168 142 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 142 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 142 G C -0.181 174.717 174.900 -0.004 0.000 0.997 142 G CA 0.516 45.613 45.100 -0.004 0.000 0.708 142 G HN 1.243 nan 8.290 nan 0.000 0.520 143 N N -0.291 118.407 118.700 -0.004 0.000 2.372 143 N HA 0.478 5.218 4.740 0.000 0.000 0.285 143 N C -0.556 174.951 175.510 -0.005 0.000 1.008 143 N CA -0.628 52.420 53.050 -0.004 0.000 0.880 143 N CB 1.986 40.472 38.487 -0.002 0.000 1.239 143 N HN 0.191 nan 8.380 nan 0.000 0.484 144 I N 2.117 122.682 120.570 -0.009 0.000 2.529 144 I HA 0.132 4.302 4.170 0.000 0.000 0.284 144 I C -0.290 175.819 176.117 -0.014 0.000 1.082 144 I CA 0.276 61.568 61.300 -0.013 0.000 1.406 144 I CB 0.184 38.172 38.000 -0.020 0.000 1.405 144 I HN 0.310 nan 8.210 nan 0.000 0.548 145 K N 4.917 125.310 120.400 -0.011 0.000 2.426 145 K HA 0.613 4.933 4.320 0.000 0.000 0.251 145 K C 0.051 176.635 176.600 -0.027 0.000 0.941 145 K CA -0.440 55.846 56.287 -0.001 0.000 0.808 145 K CB 1.838 34.355 32.500 0.029 0.000 1.265 145 K HN 0.821 nan 8.250 nan 0.000 0.432 146 G N 1.673 110.426 108.800 -0.078 0.000 2.225 146 G HA2 -0.307 3.653 3.960 0.000 0.000 0.264 146 G HA3 -0.307 3.653 3.960 0.000 0.000 0.264 146 G C -0.186 174.534 174.900 -0.300 0.000 1.060 146 G CA 0.255 45.175 45.100 -0.301 0.000 0.833 146 G HN 0.837 nan 8.290 nan 0.000 0.498 147 N N 0.606 119.174 118.700 -0.220 0.000 3.103 147 N HA 0.306 5.046 4.740 0.000 0.000 0.305 147 N C 0.258 175.658 175.510 -0.182 0.000 1.232 147 N CA 0.769 53.728 53.050 -0.151 0.000 1.190 147 N CB 0.056 38.487 38.487 -0.095 0.000 1.461 147 N HN 0.401 nan 8.380 nan 0.000 0.538 148 T N 0.698 115.117 114.554 -0.225 0.000 2.883 148 T HA 0.319 4.669 4.350 0.000 0.000 0.301 148 T C -0.209 174.459 174.700 -0.054 0.000 1.158 148 T CA -0.778 61.218 62.100 -0.173 0.000 1.007 148 T CB 1.136 69.815 68.868 -0.315 0.000 1.186 148 T HN 0.015 nan 8.240 nan 0.000 0.499 149 M N 2.548 122.152 119.600 0.006 0.000 2.198 149 M HA 0.549 5.029 4.480 0.000 0.000 0.315 149 M C 0.438 176.809 176.300 0.119 0.000 1.134 149 M CA 0.004 55.329 55.300 0.043 0.000 1.171 149 M CB 0.810 33.427 32.600 0.028 0.000 1.413 149 M HN 0.738 nan 8.290 nan 0.000 0.467 150 S N 1.094 116.842 115.700 0.081 0.000 2.565 150 S HA 0.569 5.039 4.470 0.000 0.000 0.274 150 S C -1.711 172.879 174.600 -0.017 0.000 1.144 150 S CA -0.863 57.368 58.200 0.053 0.000 0.849 150 S CB 1.447 64.779 63.200 0.220 0.000 1.103 150 S HN 0.762 nan 8.310 nan 0.000 0.455 151 N N 0.880 119.519 118.700 -0.101 0.000 2.264 151 N HA 0.690 5.431 4.740 0.000 0.000 0.288 151 N C -1.829 173.638 175.510 -0.073 0.000 1.094 151 N CA -0.133 52.885 53.050 -0.053 0.000 0.817 151 N CB 2.415 40.878 38.487 -0.040 0.000 1.604 151 N HN 0.630 nan 8.380 nan 0.000 0.473 152 T N 1.537 116.098 114.554 0.012 0.000 2.912 152 T HA 0.328 4.678 4.350 0.000 0.000 0.299 152 T C -1.398 173.384 174.700 0.135 0.000 1.052 152 T CA -0.393 61.742 62.100 0.059 0.000 0.996 152 T CB 1.116 70.034 68.868 0.083 0.000 1.070 152 T HN 0.393 nan 8.240 nan 0.000 0.465 153 Y N 3.587 123.911 120.300 0.039 0.000 2.446 153 Y HA 0.764 5.314 4.550 0.000 0.000 0.338 153 Y C -1.487 174.477 175.900 0.107 0.000 1.055 153 Y CA -1.835 56.252 58.100 -0.023 0.000 1.101 153 Y CB 1.026 39.447 38.460 -0.065 0.000 1.221 153 Y HN 0.696 nan 8.280 nan 0.000 0.460 154 F N 1.724 120.849 119.950 -1.376 0.000 2.635 154 F HA 0.599 5.126 4.527 0.000 0.000 0.314 154 F C -1.080 174.100 175.800 -1.034 0.000 1.119 154 F CA -1.161 56.211 58.000 -1.047 0.000 1.000 154 F CB 0.443 39.176 39.000 -0.446 0.000 1.278 154 F HN 0.542 nan 8.300 nan 0.000 0.446 155 S N 1.102 116.503 115.700 -0.497 0.000 2.585 155 S HA 0.513 4.983 4.470 0.000 0.000 0.273 155 S C -0.071 174.516 174.600 -0.022 0.000 1.339 155 S CA -0.156 57.948 58.200 -0.160 0.000 1.028 155 S CB 0.987 64.218 63.200 0.051 0.000 0.906 155 S HN 1.202 nan 8.310 nan 0.000 0.528 156 S N 1.661 117.349 115.700 -0.019 0.000 2.423 156 S HA 0.511 4.981 4.470 0.000 0.000 0.317 156 S C -0.772 173.854 174.600 0.043 0.000 1.065 156 S CA -0.950 57.271 58.200 0.034 0.000 1.111 156 S CB -0.120 63.078 63.200 -0.002 0.000 0.968 156 S HN 0.731 nan 8.310 nan 0.000 0.474 157 K N 2.217 122.651 120.400 0.057 0.000 2.427 157 K HA 0.369 4.689 4.320 0.000 0.000 0.252 157 K C -1.376 175.257 176.600 0.055 0.000 0.931 157 K CA -0.874 55.443 56.287 0.050 0.000 0.793 157 K CB 1.517 34.048 32.500 0.050 0.000 1.211 157 K HN 0.540 nan 8.250 nan 0.000 0.426 158 D N 2.410 122.841 120.400 0.050 0.000 2.389 158 D HA 0.106 4.746 4.640 0.000 0.000 0.247 158 D C 0.054 176.391 176.300 0.062 0.000 1.128 158 D CA 0.243 54.276 54.000 0.056 0.000 0.884 158 D CB 0.932 41.760 40.800 0.046 0.000 1.194 158 D HN 0.341 nan 8.370 nan 0.000 0.441 159 I N 2.866 123.483 120.570 0.079 0.000 2.313 159 I HA 0.025 4.195 4.170 0.000 0.000 0.286 159 I C 0.036 176.190 176.117 0.061 0.000 1.091 159 I CA -0.848 60.502 61.300 0.083 0.000 1.216 159 I CB 0.114 38.193 38.000 0.132 0.000 1.434 159 I HN -0.081 nan 8.210 nan 0.000 0.487 160 K N 3.088 123.515 120.400 0.044 0.000 2.489 160 K HA 0.012 4.332 4.320 0.000 0.000 0.278 160 K C 0.810 177.423 176.600 0.022 0.000 1.000 160 K CA 0.070 56.376 56.287 0.031 0.000 1.012 160 K CB 0.287 32.802 32.500 0.025 0.000 0.903 160 K HN 0.332 nan 8.250 nan 0.000 0.485 161 S N 1.744 117.453 115.700 0.015 0.000 2.994 161 S HA 0.044 4.514 4.470 0.000 0.000 0.247 161 S C 0.173 174.772 174.600 -0.002 0.000 1.323 161 S CA -0.332 57.869 58.200 0.002 0.000 1.246 161 S CB -0.992 62.207 63.200 -0.002 0.000 0.994 161 S HN 0.655 nan 8.310 nan 0.000 0.484 162 S N 0.383 116.085 115.700 0.002 0.000 2.632 162 S HA 0.434 4.904 4.470 0.000 0.000 0.267 162 S C 0.893 175.490 174.600 -0.005 0.000 1.193 162 S CA -0.176 58.024 58.200 0.000 0.000 1.003 162 S CB 0.993 64.196 63.200 0.004 0.000 1.073 162 S HN 0.278 nan 8.310 nan 0.000 0.553 163 S N -1.162 114.535 115.700 -0.005 0.000 2.604 163 S HA 0.198 4.668 4.470 0.000 0.000 0.235 163 S C 1.184 175.781 174.600 -0.005 0.000 1.043 163 S CA 0.297 58.492 58.200 -0.008 0.000 0.997 163 S CB -0.310 62.885 63.200 -0.009 0.000 0.956 163 S HN 0.894 nan 8.310 nan 0.000 0.535 164 S N -0.465 115.234 115.700 -0.001 0.000 2.632 164 S HA 0.413 4.883 4.470 0.000 0.000 0.237 164 S C 0.177 174.779 174.600 0.004 0.000 1.037 164 S CA -0.353 57.847 58.200 0.001 0.000 1.009 164 S CB 0.093 63.294 63.200 0.001 0.000 0.974 164 S HN 0.084 nan 8.310 nan 0.000 0.544 165 K N 2.446 122.850 120.400 0.006 0.000 2.227 165 K HA 0.393 4.713 4.320 0.000 0.000 0.280 165 K C -1.088 175.519 176.600 0.012 0.000 1.041 165 K CA -0.629 55.664 56.287 0.010 0.000 0.905 165 K CB 0.679 33.187 32.500 0.012 0.000 1.068 165 K HN 0.265 nan 8.250 nan 0.000 0.470 166 I N 4.101 124.680 120.570 0.015 0.000 2.312 166 I HA 0.133 4.303 4.170 0.000 0.000 0.290 166 I C 0.355 176.487 176.117 0.025 0.000 1.008 166 I CA -0.458 60.853 61.300 0.018 0.000 1.226 166 I CB 1.057 39.066 38.000 0.016 0.000 1.371 166 I HN 0.361 nan 8.210 nan 0.000 0.468 167 T N 7.585 122.158 114.554 0.033 0.000 2.817 167 T HA 0.544 4.894 4.350 0.000 0.000 0.293 167 T C 0.321 175.047 174.700 0.044 0.000 0.964 167 T CA -0.340 61.784 62.100 0.040 0.000 1.085 167 T CB 0.955 69.853 68.868 0.050 0.000 0.921 167 T HN 0.264 nan 8.240 nan 0.000 0.502 168 L N 4.033 125.281 121.223 0.042 0.000 2.325 168 L HA 0.604 4.944 4.340 0.000 0.000 0.278 168 L C -0.472 176.427 176.870 0.047 0.000 1.023 168 L CA -1.069 53.797 54.840 0.043 0.000 0.811 168 L CB 1.236 43.319 42.059 0.040 0.000 1.249 168 L HN 0.379 nan 8.230 nan 0.000 0.431 169 I N 2.071 122.668 120.570 0.046 0.000 2.468 169 I HA 0.251 4.421 4.170 0.000 0.000 0.284 169 I C -0.696 175.449 176.117 0.048 0.000 1.038 169 I CA -0.536 60.790 61.300 0.043 0.000 1.083 169 I CB 1.760 39.774 38.000 0.023 0.000 1.223 169 I HN 0.511 nan 8.210 nan 0.000 0.443 170 D N 5.815 126.255 120.400 0.068 0.000 2.350 170 D HA 0.387 5.027 4.640 0.000 0.000 0.249 170 D C -0.214 176.134 176.300 0.080 0.000 1.119 170 D CA 0.036 54.095 54.000 0.099 0.000 0.886 170 D CB 2.649 43.548 40.800 0.164 0.000 1.195 170 D HN 0.091 nan 8.370 nan 0.000 0.437 171 V N 1.916 121.889 119.914 0.097 0.000 2.577 171 V HA 0.273 4.393 4.120 0.000 0.000 0.303 171 V C -0.343 175.840 176.094 0.148 0.000 1.042 171 V CA -0.796 61.560 62.300 0.093 0.000 0.872 171 V CB 2.177 34.034 31.823 0.056 0.000 0.998 171 V HN 0.710 nan 8.190 nan 0.000 0.423 172 C N 4.490 123.916 119.300 0.211 0.000 2.397 172 C HA 0.819 5.279 4.460 0.000 0.000 0.325 172 C C 0.223 175.263 174.990 0.084 0.000 1.201 172 C CA -0.027 59.089 59.018 0.162 0.000 1.377 172 C CB 0.642 28.496 27.740 0.190 0.000 2.038 172 C HN 0.933 nan 8.230 nan 0.000 0.457 173 S N 4.094 119.779 115.700 -0.025 0.000 2.568 173 S HA 0.605 5.075 4.470 0.000 0.000 0.302 173 S C -1.044 173.283 174.600 -0.456 0.000 1.082 173 S CA -0.645 57.407 58.200 -0.247 0.000 1.009 173 S CB 1.638 64.641 63.200 -0.328 0.000 1.069 173 S HN 0.822 nan 8.310 nan 0.000 0.500 174 K N 1.389 121.450 120.400 -0.564 0.000 2.221 174 K HA 0.645 4.965 4.320 0.000 0.000 0.258 174 K C -1.638 174.563 176.600 -0.665 0.000 0.944 174 K CA -0.414 55.608 56.287 -0.442 0.000 0.823 174 K CB 0.753 33.142 32.500 -0.184 0.000 1.113 174 K HN 0.554 nan 8.250 nan 0.000 0.431 175 F N 0.896 120.899 119.950 0.088 0.000 2.679 175 F HA 0.279 4.806 4.527 0.000 0.000 0.341 175 F C 1.491 177.315 175.800 0.040 0.000 1.095 175 F CA -0.821 57.223 58.000 0.073 0.000 1.004 175 F CB 1.330 40.426 39.000 0.160 0.000 1.388 175 F HN 0.616 nan 8.300 nan 0.000 0.505 176 E N -0.132 120.208 120.200 0.234 0.000 2.106 176 E HA -0.106 4.244 4.350 0.000 0.000 0.192 176 E C -0.618 176.049 176.600 0.111 0.000 0.984 176 E CA 1.640 58.109 56.400 0.114 0.000 0.806 176 E CB 0.012 29.744 29.700 0.054 0.000 0.750 176 E HN 0.638 nan 8.360 nan 0.000 0.458 177 D N -3.212 117.277 120.400 0.149 0.000 2.921 177 D HA 0.183 4.823 4.640 0.000 0.000 0.329 177 D C 0.484 176.885 176.300 0.169 0.000 1.293 177 D CA -0.455 53.620 54.000 0.124 0.000 0.964 177 D CB 0.106 40.954 40.800 0.081 0.000 1.435 177 D HN -0.099 nan 8.370 nan 0.000 0.548 178 G N -1.192 107.683 108.800 0.125 0.000 3.189 178 G HA2 0.467 4.428 3.960 0.000 0.000 0.225 178 G HA3 0.467 4.428 3.960 0.000 0.000 0.225 178 G C 0.441 175.406 174.900 0.109 0.000 1.159 178 G CA 0.153 45.327 45.100 0.123 0.000 0.763 178 G HN 0.666 nan 8.290 nan 0.000 0.549 179 A N 0.378 123.272 122.820 0.124 0.000 2.445 179 A HA 0.694 5.014 4.320 0.000 0.000 0.242 179 A C 0.887 178.560 177.584 0.147 0.000 1.075 179 A CA 0.306 52.411 52.037 0.113 0.000 0.777 179 A CB 0.373 19.435 19.000 0.103 0.000 1.013 179 A HN 0.859 nan 8.150 nan 0.000 0.493 180 A N 1.062 123.915 122.820 0.054 0.000 2.332 180 A HA 0.748 5.068 4.320 0.000 0.000 0.258 180 A C -0.189 177.424 177.584 0.048 0.000 1.087 180 A CA 0.338 52.336 52.037 -0.066 0.000 0.802 180 A CB -0.208 18.748 19.000 -0.074 0.000 1.042 180 A HN 1.928 nan 8.150 nan 0.000 0.489 181 F N -2.050 117.831 119.950 -0.114 0.000 2.799 181 F HA 0.570 5.097 4.527 0.000 0.000 0.316 181 F C -1.015 174.716 175.800 -0.116 0.000 1.155 181 F CA -1.035 56.894 58.000 -0.119 0.000 0.916 181 F CB 0.732 39.635 39.000 -0.162 0.000 1.294 181 F HN 0.566 nan 8.300 nan 0.000 0.447 182 E N 1.247 121.551 120.200 0.174 0.000 2.214 182 E HA 0.830 5.180 4.350 0.000 0.000 0.274 182 E C -0.617 176.117 176.600 0.222 0.000 0.977 182 E CA -1.086 55.367 56.400 0.088 0.000 0.827 182 E CB 2.167 31.894 29.700 0.045 0.000 1.130 182 E HN 0.983 nan 8.360 nan 0.000 0.394 183 A N 1.343 124.251 122.820 0.146 0.000 2.506 183 A HA 0.649 4.969 4.320 0.000 0.000 0.305 183 A C -1.190 176.449 177.584 0.092 0.000 1.166 183 A CA -0.699 51.428 52.037 0.151 0.000 0.638 183 A CB 1.762 20.923 19.000 0.268 0.000 1.336 183 A HN 0.425 nan 8.150 nan 0.000 0.493 184 T N 1.227 115.832 114.554 0.086 0.000 2.824 184 T HA 0.582 4.932 4.350 0.000 0.000 0.282 184 T C -0.527 174.218 174.700 0.074 0.000 0.993 184 T CA -0.113 62.024 62.100 0.063 0.000 0.967 184 T CB 1.163 70.054 68.868 0.039 0.000 0.960 184 T HN 0.630 nan 8.240 nan 0.000 0.441 185 M N 3.792 123.429 119.600 0.062 0.000 2.047 185 M HA 0.408 4.888 4.480 0.000 0.000 0.342 185 M C -1.034 175.278 176.300 0.020 0.000 1.058 185 M CA -0.651 54.680 55.300 0.052 0.000 0.991 185 M CB 0.112 32.742 32.600 0.049 0.000 1.474 185 M HN 0.383 nan 8.290 nan 0.000 0.419 186 N N 6.159 124.860 118.700 0.002 0.000 2.406 186 N HA 0.388 5.128 4.740 0.000 0.000 0.251 186 N C -1.187 174.273 175.510 -0.084 0.000 1.069 186 N CA 0.019 53.058 53.050 -0.018 0.000 0.947 186 N CB 0.678 39.157 38.487 -0.014 0.000 1.111 186 N HN 0.593 nan 8.380 nan 0.000 0.497 187 I N 0.860 121.380 120.570 -0.084 0.000 2.330 187 I HA 0.370 4.540 4.170 0.000 0.000 0.289 187 I C 0.876 176.860 176.117 -0.220 0.000 1.001 187 I CA -0.964 60.192 61.300 -0.241 0.000 1.193 187 I CB 1.437 39.278 38.000 -0.265 0.000 1.345 187 I HN 0.414 nan 8.210 nan 0.000 0.461 188 G N 6.281 114.895 108.800 -0.309 0.000 2.320 188 G HA2 0.536 4.496 3.960 0.000 0.000 0.300 188 G HA3 0.536 4.496 3.960 0.000 0.000 0.300 188 G C -0.952 173.771 174.900 -0.294 0.000 1.126 188 G CA -0.172 44.812 45.100 -0.193 0.000 0.896 188 G HN 0.354 nan 8.290 nan 0.000 0.436 189 F N 1.009 120.910 119.950 -0.082 0.000 2.443 189 F HA 0.552 5.079 4.527 0.000 0.000 0.335 189 F C 0.816 176.579 175.800 -0.062 0.000 1.104 189 F CA -0.302 57.664 58.000 -0.056 0.000 1.013 189 F CB 2.808 41.798 39.000 -0.017 0.000 1.136 189 F HN 0.263 nan 8.300 nan 0.000 0.470 190 T N 1.331 115.981 114.554 0.159 0.000 2.893 190 T HA 0.448 4.798 4.350 0.000 0.000 0.291 190 T C -0.713 174.076 174.700 0.149 0.000 1.028 190 T CA -0.884 61.273 62.100 0.095 0.000 0.995 190 T CB 1.550 70.444 68.868 0.043 0.000 1.051 190 T HN 0.589 nan 8.240 nan 0.000 0.470 191 S N 1.468 117.260 115.700 0.153 0.000 2.578 191 S HA 0.453 4.923 4.470 0.000 0.000 0.283 191 S C 0.578 175.240 174.600 0.103 0.000 1.195 191 S CA -0.831 57.460 58.200 0.152 0.000 1.050 191 S CB 1.501 64.818 63.200 0.195 0.000 1.012 191 S HN 0.683 nan 8.310 nan 0.000 0.511 192 K N 0.680 121.130 120.400 0.082 0.000 2.379 192 K HA 0.159 4.479 4.320 0.000 0.000 0.194 192 K C -0.161 176.470 176.600 0.051 0.000 1.031 192 K CA -0.019 56.304 56.287 0.061 0.000 1.037 192 K CB -0.027 32.505 32.500 0.053 0.000 0.824 192 K HN 0.500 nan 8.250 nan 0.000 0.516 193 N N 2.362 121.093 118.700 0.053 0.000 2.671 193 N HA 0.028 4.768 4.740 0.000 0.000 0.274 193 N C -0.696 174.840 175.510 0.044 0.000 1.188 193 N CA 0.246 53.319 53.050 0.039 0.000 1.065 193 N CB 0.500 39.004 38.487 0.028 0.000 1.415 193 N HN -0.126 nan 8.380 nan 0.000 0.511 194 V N 2.649 122.587 119.914 0.041 0.000 2.614 194 V HA 0.204 4.324 4.120 0.000 0.000 0.291 194 V C 1.053 177.166 176.094 0.032 0.000 1.049 194 V CA -0.442 61.882 62.300 0.041 0.000 1.038 194 V CB 1.084 32.928 31.823 0.035 0.000 0.980 194 V HN 0.359 nan 8.190 nan 0.000 0.481 195 I N 3.714 124.304 120.570 0.034 0.000 2.342 195 I HA 0.297 4.467 4.170 0.000 0.000 0.291 195 I C -0.353 175.777 176.117 0.022 0.000 1.010 195 I CA 0.003 61.318 61.300 0.026 0.000 1.308 195 I CB 1.180 39.196 38.000 0.027 0.000 1.400 195 I HN 0.653 nan 8.210 nan 0.000 0.488 196 D N 7.731 128.142 120.400 0.017 0.000 2.481 196 D HA 0.476 5.116 4.640 0.000 0.000 0.246 196 D C -0.861 175.446 176.300 0.012 0.000 1.109 196 D CA -0.291 53.718 54.000 0.015 0.000 0.845 196 D CB 1.090 41.898 40.800 0.014 0.000 1.160 196 D HN 0.281 nan 8.370 nan 0.000 0.534 197 I N 3.857 124.435 120.570 0.012 0.000 2.362 197 I HA 0.350 4.520 4.170 0.000 0.000 0.289 197 I C 0.174 176.297 176.117 0.009 0.000 0.994 197 I CA -0.734 60.572 61.300 0.010 0.000 1.158 197 I CB 1.380 39.386 38.000 0.010 0.000 1.315 197 I HN 0.139 nan 8.210 nan 0.000 0.451 198 K N 3.939 124.344 120.400 0.007 0.000 2.281 198 K HA 0.346 4.666 4.320 0.000 0.000 0.242 198 K C -0.833 175.771 176.600 0.006 0.000 0.971 198 K CA -0.887 55.404 56.287 0.007 0.000 0.834 198 K CB 1.918 34.422 32.500 0.006 0.000 1.181 198 K HN 0.373 nan 8.250 nan 0.000 0.435 199 D N 2.458 122.861 120.400 0.005 0.000 2.540 199 D HA 0.095 4.735 4.640 0.000 0.000 0.251 199 D C -0.700 175.603 176.300 0.004 0.000 1.159 199 D CA -0.121 53.881 54.000 0.005 0.000 0.974 199 D CB 0.225 41.028 40.800 0.005 0.000 0.996 199 D HN 0.391 nan 8.370 nan 0.000 0.512 200 E N 1.312 121.515 120.200 0.004 0.000 2.369 200 E HA 0.467 4.817 4.350 0.000 0.000 0.255 200 E C 0.291 176.893 176.600 0.003 0.000 1.172 200 E CA -0.347 56.055 56.400 0.003 0.000 0.932 200 E CB 1.610 31.312 29.700 0.003 0.000 1.040 200 E HN 0.422 nan 8.360 nan 0.000 0.454 201 I N 0.000 120.572 120.570 0.003 0.000 2.984 201 I HA 0.000 4.170 4.170 0.000 0.000 0.288 201 I CA 0.000 61.301 61.300 0.002 0.000 1.566 201 I CB 0.000 38.002 38.000 0.002 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494