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 1hwg_1_C DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DXXXXXXXXX XPIQLFYTRR NXXXXXQEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIWIPYcIKL TSNGGTVDEK cFSVDEIVQP DATA SEQUENCE DPPIALNWTL LNVSLTGIHA DIQVRWEAPR NADIQKGWMV LEYELQYKEV DATA SEQUENCE NETKWKMMDP ILTTSVPVYS LKVDKEYEVR VRSKQRNSGN YGEFSEVLYV DATA SEQUENCE TLPQMS 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.594 176.600 -0.010 0.000 1.382 32 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 32 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 33 P HA 0.494 nan 4.420 nan 0.000 0.265 33 P C -0.190 177.066 177.300 -0.073 0.000 1.222 33 P CA 0.470 63.571 63.100 0.002 0.000 0.767 33 P CB 0.657 32.351 31.700 -0.010 0.000 0.801 34 K N 2.866 123.263 120.400 -0.005 0.000 2.331 34 K HA 0.572 4.840 4.320 -0.087 0.000 0.238 34 K C -0.484 176.145 176.600 0.048 0.000 1.058 34 K CA -0.689 55.566 56.287 -0.053 0.000 0.871 34 K CB 0.760 33.279 32.500 0.030 0.000 1.292 34 K HN 0.256 nan 8.250 nan 0.000 0.470 35 F N 1.286 121.354 119.950 0.197 0.000 2.429 35 F HA 0.272 4.747 4.527 -0.087 0.000 0.348 35 F C 1.855 177.773 175.800 0.196 0.000 1.109 35 F CA 0.111 58.260 58.000 0.249 0.000 1.232 35 F CB 1.619 40.748 39.000 0.215 0.000 1.157 35 F HN 0.687 nan 8.300 nan 0.000 0.564 36 T N 1.373 116.214 114.554 0.478 0.000 2.904 36 T HA 0.114 4.412 4.350 -0.087 0.000 0.243 36 T C 0.013 174.831 174.700 0.198 0.000 1.024 36 T CA 0.535 62.794 62.100 0.266 0.000 1.158 36 T CB 0.050 69.050 68.868 0.219 0.000 0.867 36 T HN 0.660 nan 8.240 nan 0.000 0.429 37 K N -1.068 119.460 120.400 0.214 0.000 2.931 37 K HA 0.457 4.725 4.320 -0.087 0.000 0.292 37 K C -2.214 174.418 176.600 0.054 0.000 1.077 37 K CA -0.994 55.334 56.287 0.068 0.000 0.829 37 K CB 0.426 32.938 32.500 0.020 0.000 1.488 37 K HN 0.117 nan 8.250 nan 0.000 0.358 38 c N 1.021 119.542 118.600 -0.132 0.000 2.455 38 c HA 0.815 5.333 4.570 -0.087 0.000 0.320 38 c C -1.077 172.904 174.090 -0.181 0.000 1.226 38 c CA -0.534 55.693 56.329 -0.171 0.000 1.569 38 c CB 0.950 43.111 42.510 -0.582 0.000 2.200 38 c HN 0.913 nan 8.230 nan 0.000 0.491 39 R N 0.898 121.380 120.500 -0.030 0.000 2.584 39 R HA 0.703 4.991 4.340 -0.087 0.000 0.276 39 R C -1.291 175.031 176.300 0.036 0.000 1.046 39 R CA -0.192 55.876 56.100 -0.054 0.000 0.906 39 R CB 1.436 31.718 30.300 -0.029 0.000 1.215 39 R HN 0.558 nan 8.270 nan 0.000 0.449 40 S N 2.977 118.663 115.700 -0.023 0.000 2.438 40 S HA 0.406 4.824 4.470 -0.087 0.000 0.316 40 S C -1.715 172.893 174.600 0.014 0.000 1.084 40 S CA -1.885 56.339 58.200 0.039 0.000 1.107 40 S CB 1.348 64.530 63.200 -0.030 0.000 0.981 40 S HN 0.684 nan 8.310 nan 0.000 0.466 41 P HA 0.060 nan 4.420 nan 0.000 0.230 41 P C 0.392 177.709 177.300 0.027 0.000 1.168 41 P CA 0.753 63.872 63.100 0.031 0.000 0.793 41 P CB 0.218 31.951 31.700 0.056 0.000 0.851 42 E N -0.182 120.053 120.200 0.059 0.000 2.945 42 E HA 0.091 4.389 4.350 -0.087 0.000 0.196 42 E C 0.101 176.781 176.600 0.133 0.000 0.965 42 E CA -0.341 56.106 56.400 0.080 0.000 1.270 42 E CB -0.447 29.323 29.700 0.116 0.000 1.045 42 E HN 0.005 nan 8.360 nan 0.000 0.474 43 R N 0.326 120.870 120.500 0.074 0.000 3.758 43 R HA -0.215 4.073 4.340 -0.087 0.000 0.299 43 R C 0.471 176.993 176.300 0.370 0.000 1.182 43 R CA 1.450 57.618 56.100 0.114 0.000 0.809 43 R CB -1.741 28.465 30.300 -0.156 0.000 1.249 43 R HN 0.207 nan 8.270 nan 0.000 0.497 44 E N -0.283 120.065 120.200 0.246 0.000 2.500 44 E HA 0.065 4.363 4.350 -0.087 0.000 0.217 44 E C 0.153 176.841 176.600 0.146 0.000 0.848 44 E CA 1.332 57.846 56.400 0.190 0.000 1.217 44 E CB 1.044 30.833 29.700 0.148 0.000 1.217 44 E HN 0.450 nan 8.360 nan 0.000 0.573 45 T N -2.362 112.290 114.554 0.165 0.000 2.762 45 T HA 0.661 4.959 4.350 -0.087 0.000 0.301 45 T C -0.864 173.988 174.700 0.255 0.000 1.299 45 T CA -0.770 61.420 62.100 0.150 0.000 1.005 45 T CB 1.380 70.319 68.868 0.119 0.000 1.377 45 T HN 0.113 nan 8.240 nan 0.000 0.504 46 F N -1.314 118.616 119.950 -0.035 0.000 2.817 46 F HA 0.861 5.336 4.527 -0.087 0.000 0.317 46 F C -1.385 174.474 175.800 0.098 0.000 1.168 46 F CA -0.529 57.457 58.000 -0.024 0.000 0.911 46 F CB 1.127 40.015 39.000 -0.186 0.000 1.337 46 F HN 1.160 nan 8.300 nan 0.000 0.464 47 S N -0.079 115.741 115.700 0.199 0.000 2.547 47 S HA 0.783 5.201 4.470 -0.087 0.000 0.270 47 S C -1.782 172.899 174.600 0.134 0.000 1.150 47 S CA -0.798 57.469 58.200 0.111 0.000 0.850 47 S CB 1.110 64.400 63.200 0.150 0.000 1.118 47 S HN 1.094 nan 8.310 nan 0.000 0.461 48 c N 2.382 121.018 118.600 0.060 0.000 2.561 48 c HA 0.798 5.316 4.570 -0.087 0.000 0.319 48 c C -0.420 173.650 174.090 -0.034 0.000 1.198 48 c CA -0.494 55.908 56.329 0.121 0.000 1.665 48 c CB 0.805 43.449 42.510 0.224 0.000 2.258 48 c HN 0.952 nan 8.230 nan 0.000 0.493 49 H N -0.017 119.225 119.070 0.288 0.000 2.747 49 H HA 0.524 5.029 4.556 -0.086 0.000 0.371 49 H C -1.009 174.581 175.328 0.437 0.000 1.161 49 H CA -0.206 55.927 56.048 0.141 0.000 1.167 49 H CB 2.052 31.816 29.762 0.004 0.000 1.732 49 H HN 0.919 nan 8.280 nan 0.000 0.544 50 W N 0.324 121.826 121.300 0.336 0.000 3.060 50 W HA 0.591 5.200 4.660 -0.085 0.000 0.346 50 W C -0.891 175.704 176.519 0.126 0.000 1.194 50 W CA -1.036 56.436 57.345 0.211 0.000 1.105 50 W CB 0.184 29.679 29.460 0.058 0.000 1.487 50 W HN 0.526 nan 8.180 nan 0.000 0.592 51 T N -1.661 113.112 114.554 0.364 0.000 2.948 51 T HA 0.693 4.991 4.350 -0.087 0.000 0.285 51 T C 0.086 174.935 174.700 0.248 0.000 1.019 51 T CA 0.389 62.612 62.100 0.204 0.000 1.013 51 T CB 0.629 69.579 68.868 0.136 0.000 1.117 51 T HN 1.658 nan 8.240 nan 0.000 0.533 64 I N 1.602 122.131 120.570 -0.068 0.000 2.428 64 I HA 0.490 4.608 4.170 -0.087 0.000 0.296 64 I C 0.327 176.323 176.117 -0.203 0.000 0.985 64 I CA -0.396 60.801 61.300 -0.172 0.000 1.260 64 I CB 1.592 39.448 38.000 -0.240 0.000 1.389 64 I HN 0.230 nan 8.210 nan 0.000 0.484 65 Q N 4.736 124.400 119.800 -0.226 0.000 2.495 65 Q HA 0.695 4.983 4.340 -0.087 0.000 0.287 65 Q C -1.451 174.431 176.000 -0.196 0.000 1.078 65 Q CA -0.919 54.802 55.803 -0.136 0.000 0.793 65 Q CB 3.481 32.199 28.738 -0.034 0.000 1.459 65 Q HN 0.492 nan 8.270 nan 0.000 0.422 66 L N 1.284 122.427 121.223 -0.132 0.000 2.385 66 L HA 0.648 4.936 4.340 -0.087 0.000 0.273 66 L C -1.859 174.921 176.870 -0.150 0.000 0.990 66 L CA -0.506 54.320 54.840 -0.023 0.000 0.821 66 L CB 1.030 43.171 42.059 0.137 0.000 1.279 66 L HN 0.553 nan 8.230 nan 0.000 0.412 67 F N 4.114 124.259 119.950 0.326 0.000 2.540 67 F HA 0.541 5.016 4.527 -0.086 0.000 0.317 67 F C -0.502 175.765 175.800 0.778 0.000 1.104 67 F CA -0.513 57.757 58.000 0.450 0.000 0.913 67 F CB 1.756 40.942 39.000 0.310 0.000 1.170 67 F HN 0.405 nan 8.300 nan 0.000 0.450 68 Y N -0.803 119.925 120.300 0.713 0.000 2.602 68 Y HA 0.941 5.440 4.550 -0.086 0.000 0.342 68 Y C -1.136 174.814 175.900 0.083 0.000 1.029 68 Y CA -1.383 57.002 58.100 0.475 0.000 1.080 68 Y CB 1.780 40.548 38.460 0.513 0.000 1.284 68 Y HN 0.507 nan 8.280 nan 0.000 0.485 69 T N 1.151 115.627 114.554 -0.129 0.000 2.982 69 T HA 0.430 4.728 4.350 -0.087 0.000 0.321 69 T C -0.823 173.723 174.700 -0.257 0.000 1.229 69 T CA -1.104 60.736 62.100 -0.433 0.000 1.044 69 T CB 1.494 69.824 68.868 -0.896 0.000 1.184 69 T HN 0.701 nan 8.240 nan 0.000 0.477 70 R N 1.039 121.366 120.500 -0.288 0.000 4.017 70 R HA 0.293 4.581 4.340 -0.087 0.000 0.272 70 R C 0.194 176.296 176.300 -0.330 0.000 1.516 70 R CA -0.890 54.918 56.100 -0.488 0.000 1.519 70 R CB -0.004 30.014 30.300 -0.470 0.000 1.422 70 R HN 0.224 nan 8.270 nan 0.000 0.719 71 R N 2.147 122.466 120.500 -0.301 0.000 3.253 71 R HA -0.102 4.186 4.340 -0.087 0.000 0.319 71 R C 0.285 176.488 176.300 -0.161 0.000 1.047 71 R CA 0.404 56.373 56.100 -0.219 0.000 0.970 71 R CB -1.489 28.691 30.300 -0.201 0.000 1.000 71 R HN 0.592 nan 8.270 nan 0.000 0.423 79 E N 1.293 121.419 120.200 -0.124 0.000 2.580 79 E HA 0.507 4.804 4.350 -0.087 0.000 0.248 79 E C -1.517 174.971 176.600 -0.185 0.000 1.018 79 E CA -0.532 55.824 56.400 -0.074 0.000 0.775 79 E CB 0.365 30.018 29.700 -0.080 0.000 1.378 79 E HN 0.381 nan 8.360 nan 0.000 0.401 80 W N 1.206 122.465 121.300 -0.068 0.000 2.315 80 W HA 0.524 5.132 4.660 -0.087 0.000 0.316 80 W C 0.602 177.112 176.519 -0.015 0.000 1.211 80 W CA -0.506 56.812 57.345 -0.046 0.000 1.201 80 W CB 1.568 31.016 29.460 -0.020 0.000 1.184 80 W HN 0.288 nan 8.180 nan 0.000 0.544 81 K N 1.440 121.850 120.400 0.016 0.000 2.267 81 K HA 0.383 4.651 4.320 -0.087 0.000 0.246 81 K C -0.584 176.068 176.600 0.086 0.000 0.954 81 K CA -1.162 55.099 56.287 -0.044 0.000 0.824 81 K CB 2.270 34.566 32.500 -0.340 0.000 1.167 81 K HN 0.600 nan 8.250 nan 0.000 0.431 82 E N 0.089 120.359 120.200 0.116 0.000 2.318 82 E HA 0.190 4.488 4.350 -0.087 0.000 0.265 82 E C -0.162 176.381 176.600 -0.094 0.000 1.069 82 E CA -0.612 55.704 56.400 -0.140 0.000 0.893 82 E CB 1.124 30.655 29.700 -0.283 0.000 1.076 82 E HN 0.786 nan 8.360 nan 0.000 0.414 83 c N 5.728 124.144 118.600 -0.307 0.000 2.271 83 c HA 0.003 4.521 4.570 -0.087 0.000 0.397 83 c C -0.953 172.740 174.090 -0.662 0.000 1.533 83 c CA -1.000 54.957 56.329 -0.619 0.000 1.433 83 c CB -0.229 41.597 42.510 -1.140 0.000 2.511 83 c HN 0.611 nan 8.230 nan 0.000 0.610 84 P HA 0.053 nan 4.420 nan 0.000 0.230 84 P C -0.141 176.848 177.300 -0.518 0.000 1.158 84 P CA 1.310 63.991 63.100 -0.699 0.000 0.769 84 P CB 0.094 30.969 31.700 -1.375 0.000 0.807 85 D N -1.665 118.382 120.400 -0.587 0.000 2.688 85 D HA 0.100 4.688 4.640 -0.087 0.000 0.210 85 D C -0.659 175.460 176.300 -0.300 0.000 1.333 85 D CA -0.548 53.265 54.000 -0.312 0.000 0.920 85 D CB 0.308 41.002 40.800 -0.177 0.000 1.554 85 D HN -0.252 nan 8.370 nan 0.000 0.579 86 Y N 1.701 121.953 120.300 -0.080 0.000 2.458 86 Y HA 0.066 4.564 4.550 -0.087 0.000 0.254 86 Y C 2.091 177.963 175.900 -0.047 0.000 1.120 86 Y CA 0.511 58.592 58.100 -0.032 0.000 1.282 86 Y CB 0.539 39.008 38.460 0.015 0.000 1.109 86 Y HN 0.396 nan 8.280 nan 0.000 0.526 87 V N -4.478 115.492 119.914 0.094 0.000 2.492 87 V HA -0.045 4.023 4.120 -0.087 0.000 0.241 87 V C 2.049 178.126 176.094 -0.028 0.000 1.041 87 V CA 1.424 63.742 62.300 0.030 0.000 1.057 87 V CB -0.937 30.901 31.823 0.025 0.000 0.711 87 V HN 0.112 nan 8.190 nan 0.000 0.468 88 S N 1.879 117.547 115.700 -0.054 0.000 2.381 88 S HA -0.211 4.207 4.470 -0.087 0.000 0.230 88 S C 1.946 176.433 174.600 -0.188 0.000 1.052 88 S CA 2.230 60.343 58.200 -0.145 0.000 1.068 88 S CB -0.748 62.311 63.200 -0.235 0.000 0.918 88 S HN 1.008 nan 8.310 nan 0.000 0.448 89 A N 0.605 123.330 122.820 -0.158 0.000 2.278 89 A HA 0.538 4.806 4.320 -0.087 0.000 0.212 89 A C 1.170 178.719 177.584 -0.057 0.000 1.213 89 A CA 0.701 52.666 52.037 -0.119 0.000 0.840 89 A CB -0.947 17.989 19.000 -0.107 0.000 0.866 89 A HN 0.921 nan 8.150 nan 0.000 0.489 90 G N -1.788 106.975 108.800 -0.062 0.000 2.632 90 G HA2 0.317 4.225 3.960 -0.087 0.000 0.224 90 G HA3 0.317 4.225 3.960 -0.087 0.000 0.224 90 G C -0.046 174.812 174.900 -0.071 0.000 1.341 90 G CA 0.111 45.182 45.100 -0.049 0.000 0.880 90 G HN 1.462 nan 8.290 nan 0.000 0.566 91 E N 0.300 120.455 120.200 -0.075 0.000 2.414 91 E HA 0.431 4.729 4.350 -0.087 0.000 0.263 91 E C 1.091 177.536 176.600 -0.259 0.000 1.000 91 E CA 0.409 56.740 56.400 -0.116 0.000 0.914 91 E CB -0.114 29.538 29.700 -0.081 0.000 0.948 91 E HN 1.760 nan 8.360 nan 0.000 0.444 92 N N 0.629 119.083 118.700 -0.409 0.000 2.642 92 N HA -0.164 4.524 4.740 -0.087 0.000 0.269 92 N C -0.587 174.024 175.510 -1.498 0.000 1.073 92 N CA 1.323 53.660 53.050 -1.189 0.000 0.748 92 N CB -1.461 36.393 38.487 -1.055 0.000 0.894 92 N HN 1.304 nan 8.380 nan 0.000 0.548 93 S N -1.839 113.185 115.700 -1.127 0.000 2.587 93 S HA 0.638 5.056 4.470 -0.087 0.000 0.269 93 S C -0.927 173.611 174.600 -0.102 0.000 1.154 93 S CA -0.778 57.028 58.200 -0.656 0.000 0.824 93 S CB 2.776 65.655 63.200 -0.535 0.000 1.118 93 S HN 0.568 nan 8.310 nan 0.000 0.462 94 c N 2.258 120.846 118.600 -0.019 0.000 2.551 94 c HA 0.777 5.295 4.570 -0.087 0.000 0.332 94 c C -1.518 172.476 174.090 -0.160 0.000 1.139 94 c CA -0.423 55.841 56.329 -0.108 0.000 1.328 94 c CB 0.113 42.607 42.510 -0.026 0.000 1.903 94 c HN 0.965 nan 8.230 nan 0.000 0.459 95 Y N 5.119 125.151 120.300 -0.447 0.000 2.341 95 Y HA 0.745 5.243 4.550 -0.086 0.000 0.337 95 Y C -1.309 174.219 175.900 -0.619 0.000 1.014 95 Y CA -1.135 56.746 58.100 -0.364 0.000 1.111 95 Y CB 0.804 39.126 38.460 -0.230 0.000 1.194 95 Y HN 0.634 nan 8.280 nan 0.000 0.462 96 F N 6.406 125.650 119.950 -1.176 0.000 2.366 96 F HA 0.299 4.774 4.527 -0.087 0.000 0.366 96 F C 0.045 175.241 175.800 -1.007 0.000 1.096 96 F CA -1.201 56.162 58.000 -1.061 0.000 1.060 96 F CB 0.286 38.525 39.000 -1.268 0.000 1.282 96 F HN 0.578 nan 8.300 nan 0.000 0.450 97 N N -0.025 118.300 118.700 -0.625 0.000 2.294 97 N HA 0.014 4.702 4.740 -0.087 0.000 0.248 97 N C 1.111 176.599 175.510 -0.037 0.000 1.300 97 N CA 0.119 52.963 53.050 -0.343 0.000 0.925 97 N CB 0.098 38.559 38.487 -0.043 0.000 1.188 97 N HN 0.402 nan 8.380 nan 0.000 0.512 98 S N -1.452 114.257 115.700 0.015 0.000 2.440 98 S HA -0.179 4.239 4.470 -0.087 0.000 0.240 98 S C 1.429 176.036 174.600 0.011 0.000 1.014 98 S CA 1.146 59.366 58.200 0.033 0.000 0.980 98 S CB -0.790 62.425 63.200 0.024 0.000 0.775 98 S HN 0.571 nan 8.310 nan 0.000 0.499 99 S N 0.727 116.400 115.700 -0.045 0.000 2.461 99 S HA 0.248 4.666 4.470 -0.087 0.000 0.228 99 S C 0.879 175.282 174.600 -0.328 0.000 1.005 99 S CA 0.489 58.559 58.200 -0.217 0.000 0.942 99 S CB -0.320 62.660 63.200 -0.366 0.000 0.776 99 S HN 0.628 nan 8.310 nan 0.000 0.514 100 F N 1.560 121.539 119.950 0.049 0.000 2.721 100 F HA 0.253 4.727 4.527 -0.087 0.000 0.301 100 F C 0.674 176.632 175.800 0.263 0.000 1.096 100 F CA 0.013 58.092 58.000 0.131 0.000 1.308 100 F CB 0.130 39.157 39.000 0.044 0.000 1.086 100 F HN -0.091 nan 8.300 nan 0.000 0.587 101 T N -0.062 114.689 114.554 0.330 0.000 2.767 101 T HA 0.431 4.729 4.350 -0.087 0.000 0.284 101 T C -0.294 174.570 174.700 0.273 0.000 0.973 101 T CA -0.491 61.813 62.100 0.340 0.000 0.996 101 T CB 1.584 70.604 68.868 0.254 0.000 0.927 101 T HN -0.037 nan 8.240 nan 0.000 0.456 102 S N 2.062 117.970 115.700 0.346 0.000 2.532 102 S HA 0.459 4.877 4.470 -0.087 0.000 0.299 102 S C 0.568 175.223 174.600 0.092 0.000 1.105 102 S CA -0.737 57.598 58.200 0.224 0.000 1.018 102 S CB 0.899 64.266 63.200 0.277 0.000 1.021 102 S HN 0.640 nan 8.310 nan 0.000 0.483 103 I N 4.314 124.748 120.570 -0.227 0.000 3.428 103 I HA 0.289 4.407 4.170 -0.087 0.000 0.286 103 I C 0.559 176.416 176.117 -0.434 0.000 1.287 103 I CA 0.441 61.510 61.300 -0.386 0.000 1.396 103 I CB 0.025 37.728 38.000 -0.494 0.000 1.062 103 I HN 0.806 nan 8.210 nan 0.000 0.471 104 W N 1.243 122.611 121.300 0.113 0.000 2.942 104 W HA 0.282 4.890 4.660 -0.086 0.000 0.263 104 W C 0.752 177.288 176.519 0.029 0.000 1.296 104 W CA -0.230 57.153 57.345 0.064 0.000 1.504 104 W CB -0.162 29.326 29.460 0.046 0.000 1.096 104 W HN -0.098 nan 8.180 nan 0.000 0.639 105 I N -1.201 119.480 120.570 0.186 0.000 2.785 105 I HA 0.598 4.716 4.170 -0.087 0.000 0.302 105 I C -2.565 173.558 176.117 0.011 0.000 1.069 105 I CA -2.996 58.338 61.300 0.057 0.000 1.045 105 I CB 1.976 39.955 38.000 -0.034 0.000 1.236 105 I HN -0.435 nan 8.210 nan 0.000 0.429 106 P HA 0.344 nan 4.420 nan 0.000 0.281 106 P C -1.725 175.467 177.300 -0.179 0.000 1.249 106 P CA 0.104 63.166 63.100 -0.063 0.000 0.810 106 P CB 0.819 32.475 31.700 -0.073 0.000 1.008 107 Y N -0.294 119.725 120.300 -0.468 0.000 2.587 107 Y HA 0.519 5.018 4.550 -0.086 0.000 0.337 107 Y C 0.254 175.814 175.900 -0.566 0.000 1.065 107 Y CA -0.411 57.378 58.100 -0.517 0.000 1.126 107 Y CB 1.612 39.623 38.460 -0.749 0.000 1.279 107 Y HN 0.363 nan 8.280 nan 0.000 0.489 108 c N 2.991 121.495 118.600 -0.160 0.000 2.608 108 c HA 0.756 5.274 4.570 -0.087 0.000 0.325 108 c C -0.693 173.555 174.090 0.264 0.000 1.147 108 c CA -1.035 55.283 56.329 -0.020 0.000 1.359 108 c CB 0.042 42.537 42.510 -0.025 0.000 1.912 108 c HN 0.670 nan 8.230 nan 0.000 0.466 109 I N 1.114 121.951 120.570 0.446 0.000 2.785 109 I HA 0.838 4.956 4.170 -0.087 0.000 0.302 109 I C -0.929 175.600 176.117 0.687 0.000 1.069 109 I CA -0.685 61.022 61.300 0.679 0.000 1.045 109 I CB 2.105 40.416 38.000 0.518 0.000 1.236 109 I HN 0.769 nan 8.210 nan 0.000 0.429 110 K N 5.240 125.997 120.400 0.595 0.000 2.482 110 K HA 0.538 4.806 4.320 -0.087 0.000 0.251 110 K C -1.989 174.745 176.600 0.225 0.000 0.936 110 K CA -0.805 55.646 56.287 0.272 0.000 0.791 110 K CB 2.629 35.001 32.500 -0.213 0.000 1.213 110 K HN 0.769 nan 8.250 nan 0.000 0.428 111 L N 3.312 124.546 121.223 0.018 0.000 2.278 111 L HA 0.243 4.531 4.340 -0.087 0.000 0.287 111 L C -0.706 176.051 176.870 -0.188 0.000 1.072 111 L CA -0.236 54.436 54.840 -0.280 0.000 0.819 111 L CB 1.497 43.096 42.059 -0.767 0.000 1.176 111 L HN 0.856 nan 8.230 nan 0.000 0.435 112 T N 2.474 116.971 114.554 -0.095 0.000 2.853 112 T HA 0.089 4.387 4.350 -0.087 0.000 0.317 112 T C 0.096 174.748 174.700 -0.081 0.000 1.059 112 T CA -0.103 61.967 62.100 -0.050 0.000 0.954 112 T CB 0.754 69.674 68.868 0.086 0.000 0.994 112 T HN 0.545 nan 8.240 nan 0.000 0.479 113 S N 4.460 120.091 115.700 -0.114 0.000 2.416 113 S HA 0.216 4.634 4.470 -0.087 0.000 0.287 113 S C 0.607 175.171 174.600 -0.060 0.000 1.139 113 S CA -0.369 57.772 58.200 -0.098 0.000 1.058 113 S CB -0.677 62.462 63.200 -0.101 0.000 0.967 113 S HN 0.884 nan 8.310 nan 0.000 0.495 114 N N 3.630 122.306 118.700 -0.041 0.000 2.696 114 N HA -0.210 4.478 4.740 -0.087 0.000 0.256 114 N C 0.913 176.405 175.510 -0.030 0.000 1.031 114 N CA 0.832 53.865 53.050 -0.028 0.000 0.730 114 N CB -1.225 37.245 38.487 -0.029 0.000 0.894 114 N HN 1.215 nan 8.380 nan 0.000 0.544 115 G N -1.081 107.707 108.800 -0.020 0.000 2.562 115 G HA2 -0.304 3.604 3.960 -0.087 0.000 0.241 115 G HA3 -0.304 3.604 3.960 -0.087 0.000 0.241 115 G C 0.566 175.414 174.900 -0.087 0.000 1.120 115 G CA 0.480 45.552 45.100 -0.047 0.000 0.673 115 G HN 0.992 nan 8.290 nan 0.000 0.519 116 G N 0.414 109.168 108.800 -0.076 0.000 2.432 116 G HA2 0.521 4.429 3.960 -0.087 0.000 0.257 116 G HA3 0.521 4.429 3.960 -0.087 0.000 0.257 116 G C 0.106 174.942 174.900 -0.106 0.000 1.238 116 G CA 0.808 45.854 45.100 -0.091 0.000 0.838 116 G HN 0.611 nan 8.290 nan 0.000 0.547 117 T N 0.935 115.415 114.554 -0.124 0.000 2.794 117 T HA 0.279 4.577 4.350 -0.087 0.000 0.296 117 T C 1.480 176.119 174.700 -0.101 0.000 0.949 117 T CA -0.008 62.014 62.100 -0.131 0.000 1.101 117 T CB 1.453 70.228 68.868 -0.156 0.000 0.905 117 T HN 0.770 nan 8.240 nan 0.000 0.516 118 V N -0.853 118.992 119.914 -0.115 0.000 3.556 118 V HA 0.463 4.531 4.120 -0.087 0.000 0.287 118 V C 0.002 176.039 176.094 -0.096 0.000 1.422 118 V CA -0.135 62.103 62.300 -0.102 0.000 1.038 118 V CB 0.253 32.003 31.823 -0.121 0.000 0.850 118 V HN 0.697 nan 8.190 nan 0.000 0.437 119 D N -0.259 120.082 120.400 -0.099 0.000 2.706 119 D HA 0.468 5.056 4.640 -0.087 0.000 0.227 119 D C -1.470 174.896 176.300 0.110 0.000 1.233 119 D CA -0.135 53.851 54.000 -0.023 0.000 0.768 119 D CB 2.446 43.158 40.800 -0.147 0.000 1.490 119 D HN 0.455 nan 8.370 nan 0.000 0.458 120 E N 1.648 121.989 120.200 0.235 0.000 2.352 120 E HA 0.542 4.840 4.350 -0.087 0.000 0.280 120 E C -1.571 175.224 176.600 0.324 0.000 0.930 120 E CA -0.758 55.826 56.400 0.306 0.000 0.765 120 E CB 1.552 31.365 29.700 0.188 0.000 1.219 120 E HN 0.445 nan 8.360 nan 0.000 0.434 121 K N 1.762 122.371 120.400 0.348 0.000 2.568 121 K HA 0.632 4.900 4.320 -0.087 0.000 0.273 121 K C -1.675 175.074 176.600 0.248 0.000 0.951 121 K CA -0.815 55.637 56.287 0.276 0.000 0.854 121 K CB 1.481 34.138 32.500 0.262 0.000 1.424 121 K HN 0.479 nan 8.250 nan 0.000 0.427 122 c N 1.678 120.388 118.600 0.184 0.000 2.634 122 c HA 0.885 5.403 4.570 -0.087 0.000 0.313 122 c C -1.103 173.043 174.090 0.093 0.000 1.198 122 c CA -0.438 55.907 56.329 0.027 0.000 1.605 122 c CB 0.154 42.676 42.510 0.019 0.000 2.196 122 c HN 0.892 nan 8.230 nan 0.000 0.486 123 F N -0.255 119.679 119.950 -0.027 0.000 2.900 123 F HA 0.693 5.169 4.527 -0.086 0.000 0.321 123 F C -0.557 175.183 175.800 -0.100 0.000 1.160 123 F CA -0.868 57.080 58.000 -0.088 0.000 0.890 123 F CB 0.414 39.315 39.000 -0.166 0.000 1.334 123 F HN 0.508 nan 8.300 nan 0.000 0.459 124 S N -0.160 115.636 115.700 0.160 0.000 2.578 124 S HA 0.588 5.006 4.470 -0.087 0.000 0.301 124 S C 0.279 174.909 174.600 0.050 0.000 1.091 124 S CA -0.312 57.918 58.200 0.051 0.000 1.032 124 S CB 1.648 64.850 63.200 0.003 0.000 1.064 124 S HN 0.827 nan 8.310 nan 0.000 0.508 125 V N 1.276 121.123 119.914 -0.112 0.000 2.380 125 V HA -0.194 3.874 4.120 -0.087 0.000 0.251 125 V C 2.229 178.199 176.094 -0.206 0.000 1.063 125 V CA 2.209 64.351 62.300 -0.263 0.000 1.055 125 V CB -0.888 30.774 31.823 -0.268 0.000 0.657 125 V HN 0.904 nan 8.190 nan 0.000 0.455 126 D N -0.036 120.265 120.400 -0.164 0.000 2.149 126 D HA -0.175 4.413 4.640 -0.087 0.000 0.198 126 D C 2.240 178.439 176.300 -0.167 0.000 0.990 126 D CA 1.371 55.263 54.000 -0.180 0.000 0.839 126 D CB -0.058 40.643 40.800 -0.165 0.000 0.948 126 D HN 0.619 nan 8.370 nan 0.000 0.460 127 E N 0.020 120.141 120.200 -0.132 0.000 2.208 127 E HA -0.075 4.223 4.350 -0.087 0.000 0.193 127 E C 1.936 178.420 176.600 -0.194 0.000 0.988 127 E CA 0.433 56.755 56.400 -0.131 0.000 0.828 127 E CB 0.028 29.688 29.700 -0.067 0.000 0.763 127 E HN 0.485 nan 8.360 nan 0.000 0.478 128 I N -1.803 118.605 120.570 -0.269 0.000 3.855 128 I HA 0.156 4.274 4.170 -0.087 0.000 0.327 128 I C 0.114 176.090 176.117 -0.236 0.000 1.359 128 I CA -0.408 60.696 61.300 -0.328 0.000 1.142 128 I CB 0.356 38.008 38.000 -0.581 0.000 1.041 128 I HN -0.286 nan 8.210 nan 0.000 0.403 129 V N 2.278 122.071 119.914 -0.203 0.000 2.637 129 V HA 0.170 4.238 4.120 -0.087 0.000 0.296 129 V C 0.093 176.093 176.094 -0.157 0.000 1.046 129 V CA 0.190 62.389 62.300 -0.169 0.000 1.066 129 V CB 0.913 32.622 31.823 -0.191 0.000 0.968 129 V HN 0.571 nan 8.190 nan 0.000 0.483 130 Q N 5.643 125.368 119.800 -0.125 0.000 2.759 130 Q HA 0.315 4.603 4.340 -0.087 0.000 0.225 130 Q C -2.820 173.124 176.000 -0.092 0.000 0.823 130 Q CA -1.418 54.314 55.803 -0.118 0.000 0.828 130 Q CB 2.393 31.069 28.738 -0.105 0.000 1.425 130 Q HN 0.504 nan 8.270 nan 0.000 0.449 131 P HA -0.014 nan 4.420 nan 0.000 0.269 131 P C -0.709 176.561 177.300 -0.050 0.000 1.211 131 P CA 0.109 63.166 63.100 -0.073 0.000 0.781 131 P CB 0.605 32.246 31.700 -0.097 0.000 0.877 132 D N 1.769 122.157 120.400 -0.020 0.000 2.304 132 D HA 0.178 4.766 4.640 -0.087 0.000 0.247 132 D C -1.924 174.375 176.300 -0.002 0.000 1.089 132 D CA -1.347 52.647 54.000 -0.010 0.000 0.910 132 D CB -0.110 40.697 40.800 0.012 0.000 1.199 132 D HN 0.263 nan 8.370 nan 0.000 0.426 133 P HA 0.122 nan 4.420 nan 0.000 0.269 133 P C -2.625 174.690 177.300 0.025 0.000 1.217 133 P CA -0.962 62.127 63.100 -0.018 0.000 0.783 133 P CB -0.270 31.410 31.700 -0.033 0.000 0.898 134 P HA 0.223 nan 4.420 nan 0.000 0.272 134 P C -0.196 177.127 177.300 0.038 0.000 1.230 134 P CA 0.104 63.230 63.100 0.043 0.000 0.788 134 P CB 0.297 31.894 31.700 -0.172 0.000 0.949 135 I N -3.400 117.223 120.570 0.089 0.000 3.108 135 I HA 0.802 4.920 4.170 -0.087 0.000 0.312 135 I C -0.437 175.743 176.117 0.106 0.000 1.095 135 I CA -1.675 59.672 61.300 0.077 0.000 1.000 135 I CB 1.801 39.840 38.000 0.067 0.000 1.229 135 I HN 0.477 nan 8.210 nan 0.000 0.454 136 A N 2.422 125.292 122.820 0.083 0.000 2.667 136 A HA -0.128 4.139 4.320 -0.087 0.000 0.298 136 A C -0.350 177.306 177.584 0.120 0.000 1.483 136 A CA 0.199 52.287 52.037 0.085 0.000 0.738 136 A CB -2.564 16.477 19.000 0.068 0.000 1.067 136 A HN 0.596 nan 8.150 nan 0.000 0.451 137 L N 1.003 122.305 121.223 0.131 0.000 2.453 137 L HA 0.466 4.754 4.340 -0.087 0.000 0.272 137 L C 0.695 177.667 176.870 0.169 0.000 1.182 137 L CA 0.842 55.789 54.840 0.179 0.000 0.858 137 L CB 0.479 42.618 42.059 0.133 0.000 1.120 137 L HN 0.652 nan 8.230 nan 0.000 0.474 138 N N 1.910 120.728 118.700 0.196 0.000 2.647 138 N HA 0.542 5.230 4.740 -0.087 0.000 0.266 138 N C -1.863 173.804 175.510 0.262 0.000 1.373 138 N CA -0.483 52.669 53.050 0.170 0.000 0.807 138 N CB 2.716 41.234 38.487 0.052 0.000 1.513 138 N HN 0.543 nan 8.380 nan 0.000 0.505 139 W N 0.054 121.374 121.300 0.034 0.000 3.167 139 W HA 0.627 5.230 4.660 -0.095 0.000 0.324 139 W C -1.768 174.757 176.519 0.009 0.000 1.230 139 W CA -0.582 56.776 57.345 0.022 0.000 1.184 139 W CB 0.257 29.733 29.460 0.028 0.000 1.414 139 W HN 0.265 nan 8.180 nan 0.000 0.551 140 T N 3.075 117.604 114.554 -0.042 0.000 2.893 140 T HA 0.410 4.708 4.350 -0.087 0.000 0.291 140 T C -1.017 173.683 174.700 -0.000 0.000 1.028 140 T CA -0.648 61.312 62.100 -0.233 0.000 0.995 140 T CB 2.127 70.923 68.868 -0.120 0.000 1.051 140 T HN 0.398 nan 8.240 nan 0.000 0.470 141 L N 4.090 125.255 121.223 -0.097 0.000 2.261 141 L HA 0.419 4.707 4.340 -0.087 0.000 0.289 141 L C 0.613 177.522 176.870 0.066 0.000 1.059 141 L CA -0.014 54.895 54.840 0.115 0.000 0.816 141 L CB -0.337 41.773 42.059 0.084 0.000 1.191 141 L HN 0.721 nan 8.230 nan 0.000 0.431 142 L N 4.421 125.705 121.223 0.102 0.000 2.034 142 L HA 0.120 4.408 4.340 -0.087 0.000 0.203 142 L C 0.491 177.393 176.870 0.053 0.000 1.074 142 L CA 0.689 55.571 54.840 0.070 0.000 0.748 142 L CB -0.151 41.967 42.059 0.099 0.000 0.905 142 L HN 0.888 nan 8.230 nan 0.000 0.439 143 N N -2.409 116.330 118.700 0.064 0.000 3.452 143 N HA 0.161 4.849 4.740 -0.087 0.000 0.231 143 N C -1.632 173.910 175.510 0.054 0.000 1.264 143 N CA -0.636 52.441 53.050 0.046 0.000 0.928 143 N CB 2.624 41.124 38.487 0.023 0.000 1.547 143 N HN -0.159 nan 8.380 nan 0.000 0.509 144 V N 1.176 121.120 119.914 0.050 0.000 2.532 144 V HA 0.501 4.569 4.120 -0.087 0.000 0.295 144 V C 0.807 176.928 176.094 0.045 0.000 1.041 144 V CA -0.101 62.233 62.300 0.056 0.000 0.926 144 V CB 1.480 33.337 31.823 0.056 0.000 0.992 144 V HN 0.971 nan 8.190 nan 0.000 0.457 145 S N 5.614 121.351 115.700 0.060 0.000 2.611 145 S HA 0.032 4.450 4.470 -0.087 0.000 0.252 145 S C 0.927 175.551 174.600 0.040 0.000 1.369 145 S CA 0.483 58.715 58.200 0.052 0.000 0.975 145 S CB 0.405 63.663 63.200 0.098 0.000 0.937 145 S HN 0.905 nan 8.310 nan 0.000 0.584 146 L N 1.081 122.324 121.223 0.032 0.000 2.109 146 L HA 0.013 4.301 4.340 -0.087 0.000 0.207 146 L C 2.765 179.651 176.870 0.026 0.000 1.086 146 L CA 2.471 57.325 54.840 0.024 0.000 0.760 146 L CB -1.509 40.560 42.059 0.016 0.000 0.910 146 L HN 1.078 nan 8.230 nan 0.000 0.437 147 T N -3.423 111.154 114.554 0.038 0.000 2.833 147 T HA 0.051 4.349 4.350 -0.087 0.000 0.269 147 T C 1.593 176.302 174.700 0.015 0.000 1.054 147 T CA 0.825 62.944 62.100 0.031 0.000 1.135 147 T CB -0.743 68.155 68.868 0.050 0.000 0.869 147 T HN 0.650 nan 8.240 nan 0.000 0.466 148 G N 0.749 109.562 108.800 0.021 0.000 2.132 148 G HA2 -0.209 3.699 3.960 -0.087 0.000 0.234 148 G HA3 -0.209 3.699 3.960 -0.087 0.000 0.234 148 G C 0.647 175.532 174.900 -0.026 0.000 0.989 148 G CA 0.280 45.385 45.100 0.007 0.000 0.676 148 G HN 0.578 nan 8.290 nan 0.000 0.522 149 I N -0.186 120.345 120.570 -0.065 0.000 2.628 149 I HA 0.215 4.333 4.170 -0.087 0.000 0.255 149 I C 1.267 177.192 176.117 -0.321 0.000 1.119 149 I CA 0.423 61.578 61.300 -0.243 0.000 1.448 149 I CB -0.091 37.657 38.000 -0.422 0.000 1.133 149 I HN 0.222 nan 8.210 nan 0.000 0.438 150 H N 0.451 119.535 119.070 0.022 0.000 2.670 150 H HA 0.760 5.264 4.556 -0.087 0.000 0.361 150 H C -0.714 174.621 175.328 0.012 0.000 1.169 150 H CA -0.763 55.295 56.048 0.017 0.000 1.198 150 H CB 2.140 31.909 29.762 0.013 0.000 1.700 150 H HN 0.118 nan 8.280 nan 0.000 0.542 151 A N 1.034 123.938 122.820 0.140 0.000 2.527 151 A HA 0.456 4.724 4.320 -0.087 0.000 0.293 151 A C -1.313 176.318 177.584 0.078 0.000 1.117 151 A CA -0.815 51.274 52.037 0.087 0.000 0.723 151 A CB 1.673 20.715 19.000 0.070 0.000 1.313 151 A HN 0.647 nan 8.150 nan 0.000 0.411 152 D N 1.256 121.718 120.400 0.105 0.000 2.492 152 D HA 0.567 5.155 4.640 -0.087 0.000 0.248 152 D C -0.296 176.107 176.300 0.171 0.000 1.101 152 D CA 0.179 54.291 54.000 0.186 0.000 0.840 152 D CB 1.586 42.503 40.800 0.195 0.000 1.209 152 D HN 0.664 nan 8.370 nan 0.000 0.524 153 I N -1.690 118.959 120.570 0.130 0.000 3.133 153 I HA 0.612 4.730 4.170 -0.087 0.000 0.311 153 I C -0.754 175.426 176.117 0.104 0.000 1.072 153 I CA -0.929 60.473 61.300 0.170 0.000 1.015 153 I CB 2.240 40.375 38.000 0.225 0.000 1.233 153 I HN 0.003 nan 8.210 nan 0.000 0.473 154 Q N 1.856 121.745 119.800 0.148 0.000 2.304 154 Q HA 0.566 4.854 4.340 -0.087 0.000 0.270 154 Q C -1.837 174.245 176.000 0.136 0.000 1.035 154 Q CA -0.754 55.093 55.803 0.073 0.000 0.781 154 Q CB 2.727 31.483 28.738 0.031 0.000 1.261 154 Q HN 0.672 nan 8.270 nan 0.000 0.444 155 V N 2.169 122.155 119.914 0.119 0.000 2.481 155 V HA 0.872 4.940 4.120 -0.087 0.000 0.286 155 V C 0.263 176.427 176.094 0.117 0.000 1.042 155 V CA -0.380 62.051 62.300 0.217 0.000 0.928 155 V CB 1.141 33.139 31.823 0.292 0.000 0.986 155 V HN 0.847 nan 8.190 nan 0.000 0.462 156 R N 2.781 123.356 120.500 0.126 0.000 2.795 156 R HA 0.891 5.179 4.340 -0.087 0.000 0.275 156 R C -1.251 175.131 176.300 0.137 0.000 0.981 156 R CA -0.464 55.572 56.100 -0.106 0.000 0.917 156 R CB 1.722 31.946 30.300 -0.127 0.000 1.202 156 R HN 1.115 nan 8.270 nan 0.000 0.469 157 W N -0.905 120.341 121.300 -0.089 0.000 2.940 157 W HA 0.776 5.383 4.660 -0.089 0.000 0.394 157 W C -0.723 175.724 176.519 -0.120 0.000 1.155 157 W CA -0.810 56.474 57.345 -0.103 0.000 1.165 157 W CB 1.124 30.495 29.460 -0.149 0.000 1.492 157 W HN 0.734 nan 8.180 nan 0.000 0.593 158 E N 0.683 121.031 120.200 0.246 0.000 2.317 158 E HA 0.583 4.881 4.350 -0.087 0.000 0.270 158 E C -0.573 176.153 176.600 0.209 0.000 0.885 158 E CA -1.197 55.280 56.400 0.129 0.000 0.760 158 E CB 2.432 32.184 29.700 0.085 0.000 1.227 158 E HN 0.643 nan 8.360 nan 0.000 0.434 159 A N 3.215 126.155 122.820 0.201 0.000 2.425 159 A HA 0.321 4.589 4.320 -0.087 0.000 0.242 159 A C -2.127 175.567 177.584 0.183 0.000 1.077 159 A CA -0.951 51.255 52.037 0.280 0.000 0.781 159 A CB -0.335 18.839 19.000 0.290 0.000 1.020 159 A HN 0.330 nan 8.150 nan 0.000 0.494 160 P HA 0.059 nan 4.420 nan 0.000 0.268 160 P C 0.449 177.803 177.300 0.091 0.000 1.205 160 P CA -0.289 62.875 63.100 0.107 0.000 0.771 160 P CB 0.532 32.284 31.700 0.087 0.000 0.858 161 R N 2.853 123.395 120.500 0.070 0.000 2.133 161 R HA -0.166 4.122 4.340 -0.087 0.000 0.247 161 R C 1.541 177.879 176.300 0.063 0.000 1.151 161 R CA 1.617 57.754 56.100 0.061 0.000 0.971 161 R CB -1.262 29.067 30.300 0.048 0.000 0.866 161 R HN 0.681 nan 8.270 nan 0.000 0.447 162 N N 0.248 118.986 118.700 0.062 0.000 2.501 162 N HA 0.004 4.692 4.740 -0.087 0.000 0.195 162 N C 1.015 176.571 175.510 0.077 0.000 1.213 162 N CA 0.752 53.842 53.050 0.067 0.000 0.864 162 N CB 0.290 38.816 38.487 0.064 0.000 0.999 162 N HN 0.147 nan 8.380 nan 0.000 0.454 163 A N 1.361 124.229 122.820 0.080 0.000 1.944 163 A HA 0.047 4.315 4.320 -0.087 0.000 0.207 163 A C 1.656 179.293 177.584 0.088 0.000 1.265 163 A CA 0.429 52.517 52.037 0.085 0.000 0.712 163 A CB -0.025 19.031 19.000 0.093 0.000 0.915 163 A HN 0.073 nan 8.150 nan 0.000 0.470 164 D N 0.671 121.121 120.400 0.083 0.000 2.158 164 D HA -0.167 4.421 4.640 -0.087 0.000 0.197 164 D C 1.787 178.127 176.300 0.068 0.000 0.995 164 D CA 1.059 55.103 54.000 0.073 0.000 0.846 164 D CB -0.202 40.636 40.800 0.063 0.000 0.941 164 D HN 0.322 nan 8.370 nan 0.000 0.456 165 I N 0.210 120.821 120.570 0.068 0.000 2.163 165 I HA -0.184 3.934 4.170 -0.087 0.000 0.240 165 I C 1.171 177.334 176.117 0.076 0.000 1.081 165 I CA 0.910 62.248 61.300 0.063 0.000 1.353 165 I CB -0.909 37.129 38.000 0.063 0.000 1.054 165 I HN -0.032 nan 8.210 nan 0.000 0.407 166 Q N 1.887 121.749 119.800 0.104 0.000 2.903 166 Q HA 0.051 4.339 4.340 -0.087 0.000 0.295 166 Q C -0.210 175.887 176.000 0.161 0.000 1.157 166 Q CA 0.103 55.999 55.803 0.155 0.000 0.930 166 Q CB -0.548 28.324 28.738 0.224 0.000 1.571 166 Q HN 0.039 nan 8.270 nan 0.000 0.440 167 K N -0.205 120.263 120.400 0.113 0.000 2.472 167 K HA 0.105 4.373 4.320 -0.087 0.000 0.280 167 K C 1.112 177.791 176.600 0.131 0.000 1.028 167 K CA 0.972 57.320 56.287 0.102 0.000 1.045 167 K CB 0.324 32.866 32.500 0.070 0.000 0.902 167 K HN 0.633 nan 8.250 nan 0.000 0.478 168 G N 3.457 112.336 108.800 0.132 0.000 2.234 168 G HA2 -0.279 3.629 3.960 -0.087 0.000 0.260 168 G HA3 -0.279 3.629 3.960 -0.087 0.000 0.260 168 G C 0.881 175.937 174.900 0.260 0.000 0.987 168 G CA 0.428 45.621 45.100 0.155 0.000 0.625 168 G HN 0.756 nan 8.290 nan 0.000 0.532 169 W N 0.501 121.801 121.300 0.000 0.000 2.574 169 W HA 0.472 5.080 4.660 -0.087 0.000 0.282 169 W C 0.957 177.457 176.519 -0.031 0.000 1.197 169 W CA 0.278 57.614 57.345 -0.014 0.000 1.376 169 W CB 0.190 29.643 29.460 -0.013 0.000 1.091 169 W HN 0.096 nan 8.180 nan 0.000 0.569 170 M N 1.389 121.013 119.600 0.041 0.000 2.238 170 M HA 0.101 4.529 4.480 -0.087 0.000 0.350 170 M C 0.490 176.745 176.300 -0.076 0.000 1.138 170 M CA -0.249 54.987 55.300 -0.107 0.000 1.040 170 M CB 2.180 34.756 32.600 -0.040 0.000 1.639 170 M HN -0.262 nan 8.290 nan 0.000 0.451 171 V N 3.039 122.870 119.914 -0.138 0.000 2.502 171 V HA 0.265 4.333 4.120 -0.087 0.000 0.234 171 V C 0.569 176.584 176.094 -0.131 0.000 1.072 171 V CA 0.190 62.426 62.300 -0.106 0.000 1.094 171 V CB -0.049 31.701 31.823 -0.122 0.000 0.761 171 V HN 0.858 nan 8.190 nan 0.000 0.489 172 L N 1.443 122.535 121.223 -0.218 0.000 1.714 172 L HA -0.085 4.203 4.340 -0.087 0.000 0.484 172 L C -0.674 175.935 176.870 -0.434 0.000 1.002 172 L CA 0.204 54.819 54.840 -0.375 0.000 1.207 172 L CB -0.760 41.037 42.059 -0.437 0.000 1.513 172 L HN 0.771 nan 8.230 nan 0.000 0.810 173 E N 2.925 122.845 120.200 -0.466 0.000 2.248 173 E HA 0.745 5.043 4.350 -0.087 0.000 0.267 173 E C -1.640 174.777 176.600 -0.306 0.000 0.877 173 E CA -1.033 55.213 56.400 -0.257 0.000 0.759 173 E CB 1.948 31.573 29.700 -0.125 0.000 1.182 173 E HN 0.335 nan 8.360 nan 0.000 0.418 174 Y N 0.530 120.920 120.300 0.150 0.000 2.487 174 Y HA 0.383 4.881 4.550 -0.086 0.000 0.337 174 Y C -0.019 175.955 175.900 0.124 0.000 1.076 174 Y CA -1.010 57.163 58.100 0.122 0.000 1.115 174 Y CB 1.981 40.505 38.460 0.108 0.000 1.235 174 Y HN 0.645 nan 8.280 nan 0.000 0.468 175 E N 2.755 123.079 120.200 0.207 0.000 2.191 175 E HA 0.449 4.747 4.350 -0.087 0.000 0.263 175 E C -2.007 174.580 176.600 -0.020 0.000 0.881 175 E CA -1.009 55.445 56.400 0.090 0.000 0.757 175 E CB 1.328 31.005 29.700 -0.038 0.000 1.147 175 E HN 0.560 nan 8.360 nan 0.000 0.414 176 L N 3.562 124.793 121.223 0.012 0.000 2.309 176 L HA 0.463 4.750 4.340 -0.087 0.000 0.282 176 L C -1.121 175.798 176.870 0.080 0.000 1.036 176 L CA -0.117 54.719 54.840 -0.008 0.000 0.806 176 L CB 1.345 43.428 42.059 0.041 0.000 1.220 176 L HN 0.680 nan 8.230 nan 0.000 0.429 177 Q N 3.990 123.824 119.800 0.056 0.000 2.413 177 Q HA 0.624 4.912 4.340 -0.087 0.000 0.276 177 Q C -1.801 174.426 176.000 0.378 0.000 1.099 177 Q CA -0.656 55.209 55.803 0.104 0.000 0.814 177 Q CB 2.905 31.538 28.738 -0.175 0.000 1.379 177 Q HN 0.724 nan 8.270 nan 0.000 0.436 178 Y N -1.443 119.110 120.300 0.422 0.000 2.670 178 Y HA 0.748 5.244 4.550 -0.091 0.000 0.334 178 Y C -1.496 174.487 175.900 0.138 0.000 1.185 178 Y CA -1.182 57.137 58.100 0.365 0.000 1.053 178 Y CB 1.497 40.057 38.460 0.166 0.000 1.298 178 Y HN 0.658 nan 8.280 nan 0.000 0.459 179 K N -0.466 119.956 120.400 0.037 0.000 2.736 179 K HA 0.317 4.585 4.320 -0.087 0.000 0.290 179 K C -1.895 174.594 176.600 -0.184 0.000 1.033 179 K CA -0.988 55.166 56.287 -0.222 0.000 0.852 179 K CB 1.466 33.515 32.500 -0.752 0.000 1.494 179 K HN 0.760 nan 8.250 nan 0.000 0.378 180 E N 1.029 121.058 120.200 -0.285 0.000 2.414 180 E HA -0.007 4.291 4.350 -0.087 0.000 0.263 180 E C 0.993 177.362 176.600 -0.386 0.000 1.000 180 E CA -0.139 55.954 56.400 -0.510 0.000 0.914 180 E CB 1.081 30.531 29.700 -0.416 0.000 0.948 180 E HN 0.399 nan 8.360 nan 0.000 0.444 181 V N 2.932 122.645 119.914 -0.334 0.000 2.278 181 V HA -0.369 3.699 4.120 -0.087 0.000 0.251 181 V C 1.653 177.613 176.094 -0.222 0.000 1.062 181 V CA 2.605 64.771 62.300 -0.224 0.000 1.038 181 V CB -0.994 30.719 31.823 -0.183 0.000 0.646 181 V HN 0.851 nan 8.190 nan 0.000 0.447 182 N N 0.358 118.927 118.700 -0.218 0.000 3.250 182 N HA 0.342 5.030 4.740 -0.087 0.000 0.307 182 N C 0.080 175.478 175.510 -0.186 0.000 1.355 182 N CA 0.123 53.067 53.050 -0.176 0.000 1.192 182 N CB -0.066 38.334 38.487 -0.144 0.000 1.478 182 N HN 0.729 nan 8.380 nan 0.000 0.543 183 E N -1.325 118.736 120.200 -0.232 0.000 2.369 183 E HA 0.655 4.953 4.350 -0.087 0.000 0.270 183 E C 0.996 177.447 176.600 -0.249 0.000 0.909 183 E CA 0.100 56.362 56.400 -0.231 0.000 0.775 183 E CB 1.890 31.428 29.700 -0.270 0.000 1.270 183 E HN 0.317 nan 8.360 nan 0.000 0.445 184 T N 1.177 115.617 114.554 -0.190 0.000 2.925 184 T HA 0.163 4.461 4.350 -0.087 0.000 0.245 184 T C 0.996 175.598 174.700 -0.164 0.000 1.025 184 T CA 1.318 63.328 62.100 -0.150 0.000 1.149 184 T CB -0.233 68.584 68.868 -0.084 0.000 0.866 184 T HN 0.414 nan 8.240 nan 0.000 0.437 185 K N -0.069 120.241 120.400 -0.150 0.000 2.138 185 K HA 0.528 4.796 4.320 -0.087 0.000 0.251 185 K C -1.108 175.368 176.600 -0.207 0.000 1.015 185 K CA -0.598 55.632 56.287 -0.095 0.000 0.917 185 K CB 0.029 32.493 32.500 -0.059 0.000 1.021 185 K HN 0.559 nan 8.250 nan 0.000 0.485 186 W N 0.258 121.474 121.300 -0.140 0.000 2.573 186 W HA 0.516 5.119 4.660 -0.095 0.000 0.326 186 W C 0.587 176.960 176.519 -0.243 0.000 1.049 186 W CA -0.208 57.020 57.345 -0.195 0.000 1.220 186 W CB 1.480 30.816 29.460 -0.206 0.000 1.373 186 W HN 0.851 nan 8.180 nan 0.000 0.507 187 K N 3.863 124.154 120.400 -0.181 0.000 2.205 187 K HA 0.731 4.999 4.320 -0.087 0.000 0.279 187 K C -0.801 175.638 176.600 -0.267 0.000 1.027 187 K CA -0.369 55.686 56.287 -0.387 0.000 0.932 187 K CB 0.645 32.560 32.500 -0.975 0.000 1.032 187 K HN 0.664 nan 8.250 nan 0.000 0.466 188 M N 2.295 121.827 119.600 -0.113 0.000 2.393 188 M HA 0.532 4.960 4.480 -0.087 0.000 0.316 188 M C -0.398 175.936 176.300 0.057 0.000 1.087 188 M CA -0.403 54.892 55.300 -0.009 0.000 0.937 188 M CB 2.168 34.767 32.600 -0.001 0.000 1.668 188 M HN 0.606 nan 8.290 nan 0.000 0.438 189 M N 1.286 120.955 119.600 0.115 0.000 2.478 189 M HA 0.357 4.784 4.480 -0.087 0.000 0.327 189 M C -0.752 175.612 176.300 0.107 0.000 1.187 189 M CA -0.850 54.532 55.300 0.136 0.000 1.022 189 M CB 1.405 34.111 32.600 0.177 0.000 1.629 189 M HN 0.545 nan 8.290 nan 0.000 0.461 190 D N 3.182 123.643 120.400 0.102 0.000 2.372 190 D HA 0.218 4.806 4.640 -0.087 0.000 0.243 190 D C -2.128 174.248 176.300 0.127 0.000 1.121 190 D CA -0.903 53.157 54.000 0.100 0.000 0.898 190 D CB 0.156 41.006 40.800 0.082 0.000 1.202 190 D HN 0.250 nan 8.370 nan 0.000 0.428 191 P HA 0.029 nan 4.420 nan 0.000 0.262 191 P C -0.250 177.143 177.300 0.155 0.000 1.182 191 P CA 0.319 63.518 63.100 0.165 0.000 0.761 191 P CB 0.203 31.988 31.700 0.141 0.000 0.795 192 I N -0.530 120.172 120.570 0.219 0.000 2.892 192 I HA 0.361 4.479 4.170 -0.087 0.000 0.306 192 I C 0.596 176.876 176.117 0.271 0.000 1.078 192 I CA -1.244 60.188 61.300 0.219 0.000 1.032 192 I CB 2.115 40.261 38.000 0.244 0.000 1.229 192 I HN 0.073 nan 8.210 nan 0.000 0.435 193 L N 1.725 123.069 121.223 0.201 0.000 2.607 193 L HA 0.178 4.466 4.340 -0.087 0.000 0.228 193 L C 0.876 177.906 176.870 0.268 0.000 1.123 193 L CA 0.143 55.105 54.840 0.202 0.000 0.890 193 L CB -0.379 41.737 42.059 0.095 0.000 1.103 193 L HN 0.836 nan 8.230 nan 0.000 0.468 194 T N -3.341 111.344 114.554 0.219 0.000 2.912 194 T HA 0.264 4.561 4.350 -0.087 0.000 0.280 194 T C 0.839 175.483 174.700 -0.093 0.000 0.989 194 T CA -0.324 61.812 62.100 0.059 0.000 0.995 194 T CB 1.541 70.389 68.868 -0.033 0.000 1.077 194 T HN 0.124 nan 8.240 nan 0.000 0.531 195 T N -1.913 112.365 114.554 -0.459 0.000 3.258 195 T HA 0.480 4.778 4.350 -0.087 0.000 0.259 195 T C 0.121 173.828 174.700 -1.654 0.000 0.963 195 T CA -0.554 60.772 62.100 -1.290 0.000 0.919 195 T CB -0.592 67.753 68.868 -0.872 0.000 1.110 195 T HN 0.776 nan 8.240 nan 0.000 0.550 196 S N 0.045 115.049 115.700 -1.161 0.000 2.548 196 S HA 0.653 5.071 4.470 -0.087 0.000 0.278 196 S C -1.765 172.606 174.600 -0.383 0.000 1.150 196 S CA -0.513 57.235 58.200 -0.754 0.000 0.907 196 S CB 1.931 64.883 63.200 -0.414 0.000 1.108 196 S HN 0.536 nan 8.310 nan 0.000 0.459 197 V N 5.075 124.876 119.914 -0.188 0.000 3.077 197 V HA 0.816 4.884 4.120 -0.087 0.000 0.299 197 V C -2.772 173.280 176.094 -0.071 0.000 1.276 197 V CA -1.741 60.530 62.300 -0.048 0.000 0.993 197 V CB 2.845 34.739 31.823 0.118 0.000 1.076 197 V HN 0.822 nan 8.190 nan 0.000 0.434 198 P HA 0.489 nan 4.420 nan 0.000 0.293 198 P C -1.452 175.564 177.300 -0.472 0.000 1.291 198 P CA -0.460 62.462 63.100 -0.297 0.000 0.867 198 P CB 2.077 33.542 31.700 -0.391 0.000 1.074 199 V N 4.073 123.754 119.914 -0.389 0.000 2.384 199 V HA 0.297 4.364 4.120 -0.087 0.000 0.287 199 V C -0.306 175.599 176.094 -0.314 0.000 1.020 199 V CA -0.390 61.643 62.300 -0.446 0.000 0.850 199 V CB 0.331 31.840 31.823 -0.524 0.000 0.987 199 V HN 0.428 nan 8.190 nan 0.000 0.436 200 Y N 1.436 121.643 120.300 -0.155 0.000 2.568 200 Y HA 0.501 4.999 4.550 -0.087 0.000 0.327 200 Y C 1.387 177.217 175.900 -0.116 0.000 1.163 200 Y CA -1.435 56.601 58.100 -0.107 0.000 1.219 200 Y CB 1.444 39.868 38.460 -0.060 0.000 1.308 200 Y HN 0.725 nan 8.280 nan 0.000 0.503 201 S N -0.748 115.013 115.700 0.102 0.000 3.561 201 S HA -0.169 4.249 4.470 -0.087 0.000 0.318 201 S C -0.226 174.431 174.600 0.096 0.000 1.181 201 S CA 0.209 58.431 58.200 0.035 0.000 0.916 201 S CB -2.183 61.022 63.200 0.007 0.000 0.966 201 S HN 0.462 nan 8.310 nan 0.000 0.550 202 L N 0.728 121.933 121.223 -0.029 0.000 2.453 202 L HA 0.322 4.610 4.340 -0.087 0.000 0.261 202 L C 0.837 177.748 176.870 0.068 0.000 1.179 202 L CA -0.035 54.687 54.840 -0.197 0.000 0.813 202 L CB 0.341 42.035 42.059 -0.608 0.000 1.110 202 L HN 0.098 nan 8.230 nan 0.000 0.466 203 K N 0.859 121.374 120.400 0.191 0.000 2.211 203 K HA 0.212 4.480 4.320 -0.087 0.000 0.275 203 K C 0.722 177.406 176.600 0.140 0.000 1.024 203 K CA -0.575 55.791 56.287 0.131 0.000 0.887 203 K CB 2.166 34.747 32.500 0.135 0.000 1.084 203 K HN 0.320 nan 8.250 nan 0.000 0.463 204 V N 2.039 121.980 119.914 0.045 0.000 2.490 204 V HA -0.224 3.844 4.120 -0.087 0.000 0.250 204 V C 1.333 177.459 176.094 0.054 0.000 1.061 204 V CA 1.936 64.268 62.300 0.054 0.000 1.064 204 V CB -0.585 31.254 31.823 0.026 0.000 0.670 204 V HN 0.878 nan 8.190 nan 0.000 0.461 205 D N -0.126 120.290 120.400 0.026 0.000 2.663 205 D HA 0.093 4.681 4.640 -0.087 0.000 0.243 205 D C 0.239 176.535 176.300 -0.006 0.000 1.218 205 D CA 0.126 54.128 54.000 0.004 0.000 0.846 205 D CB 0.138 40.926 40.800 -0.020 0.000 1.014 205 D HN 0.394 nan 8.370 nan 0.000 0.476 206 K N -0.048 120.366 120.400 0.023 0.000 2.597 206 K HA 0.213 4.481 4.320 -0.087 0.000 0.282 206 K C -1.356 175.196 176.600 -0.079 0.000 0.975 206 K CA -0.746 55.487 56.287 -0.090 0.000 0.867 206 K CB 2.648 35.013 32.500 -0.224 0.000 1.465 206 K HN -0.002 nan 8.250 nan 0.000 0.417 207 E N 1.634 121.701 120.200 -0.222 0.000 2.191 207 E HA 0.363 4.661 4.350 -0.087 0.000 0.274 207 E C -1.388 175.024 176.600 -0.313 0.000 0.948 207 E CA -0.498 55.825 56.400 -0.128 0.000 0.802 207 E CB 0.865 30.504 29.700 -0.103 0.000 1.137 207 E HN 0.347 nan 8.360 nan 0.000 0.397 208 Y N 0.924 121.188 120.300 -0.059 0.000 2.598 208 Y HA 0.307 4.804 4.550 -0.089 0.000 0.340 208 Y C -0.171 175.751 175.900 0.037 0.000 1.038 208 Y CA -0.862 57.215 58.100 -0.037 0.000 1.100 208 Y CB 1.764 40.186 38.460 -0.065 0.000 1.281 208 Y HN 0.457 nan 8.280 nan 0.000 0.488 209 E N 0.175 120.494 120.200 0.199 0.000 2.293 209 E HA 0.757 5.055 4.350 -0.087 0.000 0.270 209 E C -1.915 174.836 176.600 0.251 0.000 0.879 209 E CA -1.029 55.484 56.400 0.189 0.000 0.756 209 E CB 2.586 32.419 29.700 0.222 0.000 1.208 209 E HN 0.288 nan 8.360 nan 0.000 0.428 210 V N 2.141 122.148 119.914 0.155 0.000 2.656 210 V HA 0.610 4.678 4.120 -0.087 0.000 0.307 210 V C -0.439 175.673 176.094 0.031 0.000 1.051 210 V CA -0.816 61.591 62.300 0.179 0.000 0.893 210 V CB 1.714 33.593 31.823 0.093 0.000 0.999 210 V HN 0.821 nan 8.190 nan 0.000 0.426 211 R N 2.906 123.374 120.500 -0.052 0.000 2.668 211 R HA 0.922 5.210 4.340 -0.087 0.000 0.272 211 R C -1.909 174.302 176.300 -0.148 0.000 1.019 211 R CA -0.759 55.228 56.100 -0.190 0.000 0.894 211 R CB 2.369 32.385 30.300 -0.473 0.000 1.228 211 R HN 0.608 nan 8.270 nan 0.000 0.460 212 V N 1.471 121.320 119.914 -0.108 0.000 2.925 212 V HA 0.763 4.831 4.120 -0.087 0.000 0.311 212 V C -1.278 174.757 176.094 -0.099 0.000 1.104 212 V CA -0.858 61.336 62.300 -0.178 0.000 0.954 212 V CB 2.198 33.636 31.823 -0.641 0.000 1.022 212 V HN 1.028 nan 8.190 nan 0.000 0.427 213 R N 3.270 123.686 120.500 -0.141 0.000 2.807 213 R HA 0.891 5.178 4.340 -0.087 0.000 0.276 213 R C -0.649 175.657 176.300 0.010 0.000 0.979 213 R CA -0.211 55.758 56.100 -0.218 0.000 0.928 213 R CB 2.026 31.914 30.300 -0.686 0.000 1.191 213 R HN 0.901 nan 8.270 nan 0.000 0.471 214 S N 0.579 116.303 115.700 0.039 0.000 2.704 214 S HA 0.652 5.070 4.470 -0.087 0.000 0.305 214 S C -0.671 173.881 174.600 -0.081 0.000 1.107 214 S CA -0.911 57.278 58.200 -0.018 0.000 0.993 214 S CB 1.936 65.072 63.200 -0.108 0.000 1.110 214 S HN 0.748 nan 8.310 nan 0.000 0.534 215 K N 0.160 120.374 120.400 -0.310 0.000 2.562 215 K HA 0.288 4.556 4.320 -0.087 0.000 0.267 215 K C -1.589 174.779 176.600 -0.388 0.000 0.938 215 K CA -0.491 55.524 56.287 -0.453 0.000 0.840 215 K CB 1.888 33.800 32.500 -0.980 0.000 1.390 215 K HN 0.746 nan 8.250 nan 0.000 0.428 216 Q N 2.584 122.185 119.800 -0.331 0.000 2.327 216 Q HA 0.175 4.463 4.340 -0.087 0.000 0.254 216 Q C -0.658 175.172 176.000 -0.283 0.000 0.952 216 Q CA -0.052 55.578 55.803 -0.289 0.000 0.884 216 Q CB 0.865 29.438 28.738 -0.275 0.000 1.224 216 Q HN 0.315 nan 8.270 nan 0.000 0.422 217 R N 3.709 124.064 120.500 -0.241 0.000 2.513 217 R HA -0.076 4.212 4.340 -0.087 0.000 0.333 217 R C -0.336 175.851 176.300 -0.190 0.000 0.925 217 R CA 0.983 56.964 56.100 -0.198 0.000 1.072 217 R CB -1.426 28.784 30.300 -0.150 0.000 0.914 217 R HN 1.021 nan 8.270 nan 0.000 0.408 218 N N -0.039 118.551 118.700 -0.184 0.000 2.689 218 N HA -0.259 4.429 4.740 -0.087 0.000 0.263 218 N C -0.951 174.461 175.510 -0.165 0.000 0.987 218 N CA 1.091 54.045 53.050 -0.159 0.000 0.782 218 N CB -0.577 37.843 38.487 -0.113 0.000 0.903 218 N HN 0.541 nan 8.380 nan 0.000 0.547 219 S N -1.445 114.137 115.700 -0.197 0.000 2.565 219 S HA 0.699 5.117 4.470 -0.087 0.000 0.274 219 S C 0.579 175.052 174.600 -0.212 0.000 1.144 219 S CA 0.417 58.501 58.200 -0.194 0.000 0.849 219 S CB 0.983 64.052 63.200 -0.219 0.000 1.103 219 S HN 1.839 nan 8.310 nan 0.000 0.455 220 G N 3.513 112.200 108.800 -0.188 0.000 2.578 220 G HA2 -0.219 3.689 3.960 -0.087 0.000 0.284 220 G HA3 -0.219 3.689 3.960 -0.087 0.000 0.284 220 G C -0.428 174.357 174.900 -0.192 0.000 1.283 220 G CA 0.700 45.688 45.100 -0.188 0.000 0.944 220 G HN 1.105 nan 8.290 nan 0.000 0.558 221 N N -2.675 115.911 118.700 -0.191 0.000 2.697 221 N HA 0.551 5.239 4.740 -0.087 0.000 0.272 221 N C -1.145 174.251 175.510 -0.190 0.000 1.381 221 N CA -0.839 52.103 53.050 -0.180 0.000 0.797 221 N CB 0.861 39.286 38.487 -0.103 0.000 1.523 221 N HN 0.532 nan 8.380 nan 0.000 0.518 222 Y N 0.782 120.980 120.300 -0.170 0.000 2.620 222 Y HA 0.227 4.726 4.550 -0.085 0.000 0.330 222 Y C 1.501 177.260 175.900 -0.235 0.000 1.186 222 Y CA 0.558 58.529 58.100 -0.216 0.000 1.467 222 Y CB 0.081 38.391 38.460 -0.251 0.000 1.262 222 Y HN 0.576 nan 8.280 nan 0.000 0.550 223 G N 2.889 111.659 108.800 -0.050 0.000 2.514 223 G HA2 0.202 4.110 3.960 -0.087 0.000 0.245 223 G HA3 0.202 4.110 3.960 -0.087 0.000 0.245 223 G C -0.677 174.095 174.900 -0.213 0.000 1.488 223 G CA -0.639 44.391 45.100 -0.116 0.000 1.063 223 G HN 0.640 nan 8.290 nan 0.000 0.557 224 E N -1.033 119.045 120.200 -0.203 0.000 2.248 224 E HA 0.385 4.683 4.350 -0.087 0.000 0.272 224 E C -0.836 175.591 176.600 -0.289 0.000 1.008 224 E CA -0.525 55.723 56.400 -0.253 0.000 0.856 224 E CB 1.374 31.004 29.700 -0.117 0.000 1.120 224 E HN 0.219 nan 8.360 nan 0.000 0.397 225 F N 1.272 121.133 119.950 -0.148 0.000 2.539 225 F HA -0.025 4.453 4.527 -0.083 0.000 0.340 225 F C 1.470 177.182 175.800 -0.148 0.000 1.185 225 F CA -0.117 57.769 58.000 -0.190 0.000 1.333 225 F CB 0.382 39.223 39.000 -0.265 0.000 1.152 225 F HN 0.368 nan 8.300 nan 0.000 0.602 226 S N 0.319 116.061 115.700 0.070 0.000 2.640 226 S HA 0.315 4.733 4.470 -0.087 0.000 0.262 226 S C -0.601 173.994 174.600 -0.009 0.000 1.232 226 S CA -1.092 57.107 58.200 -0.002 0.000 0.988 226 S CB 0.353 63.524 63.200 -0.049 0.000 1.034 226 S HN 0.498 nan 8.310 nan 0.000 0.569 227 E N -0.052 120.135 120.200 -0.022 0.000 2.373 227 E HA 0.409 4.707 4.350 -0.087 0.000 0.267 227 E C -0.708 175.835 176.600 -0.095 0.000 1.032 227 E CA -0.819 55.558 56.400 -0.039 0.000 0.889 227 E CB 0.103 29.793 29.700 -0.017 0.000 0.984 227 E HN 0.357 nan 8.360 nan 0.000 0.425 228 V N 3.740 123.557 119.914 -0.162 0.000 2.655 228 V HA 0.006 4.074 4.120 -0.087 0.000 0.300 228 V C 0.264 176.105 176.094 -0.421 0.000 1.044 228 V CA -0.291 61.836 62.300 -0.288 0.000 1.095 228 V CB 0.712 32.322 31.823 -0.356 0.000 0.952 228 V HN 0.638 nan 8.190 nan 0.000 0.485 229 L N 6.230 127.269 121.223 -0.307 0.000 2.296 229 L HA 0.488 4.776 4.340 -0.087 0.000 0.286 229 L C -1.287 175.432 176.870 -0.252 0.000 1.023 229 L CA -0.524 54.203 54.840 -0.187 0.000 0.812 229 L CB 1.305 43.361 42.059 -0.005 0.000 1.223 229 L HN 0.581 nan 8.230 nan 0.000 0.421 230 Y N 4.113 124.446 120.300 0.054 0.000 2.367 230 Y HA 0.305 4.864 4.550 0.015 0.000 0.342 230 Y C 0.301 176.152 175.900 -0.082 0.000 0.979 230 Y CA -0.635 57.469 58.100 0.007 0.000 1.161 230 Y CB 1.491 39.966 38.460 0.025 0.000 1.155 230 Y HN 0.203 nan 8.280 nan 0.000 0.503 231 V N 4.060 123.933 119.914 -0.069 0.000 2.364 231 V HA 0.374 4.442 4.120 -0.087 0.000 0.272 231 V C -0.097 175.879 176.094 -0.196 0.000 1.036 231 V CA -0.567 61.448 62.300 -0.475 0.000 0.880 231 V CB 0.956 32.355 31.823 -0.706 0.000 0.991 231 V HN 0.790 nan 8.190 nan 0.000 0.460 232 T N 6.443 120.910 114.554 -0.145 0.000 2.815 232 T HA 0.580 4.878 4.350 -0.087 0.000 0.289 232 T C -0.352 174.375 174.700 0.044 0.000 1.000 232 T CA -0.409 61.698 62.100 0.012 0.000 0.958 232 T CB 0.981 69.897 68.868 0.079 0.000 0.944 232 T HN 0.350 nan 8.240 nan 0.000 0.442 233 L N 6.001 127.253 121.223 0.048 0.000 2.260 233 L HA 0.383 4.671 4.340 -0.087 0.000 0.289 233 L C -1.615 175.321 176.870 0.110 0.000 1.057 233 L CA -2.004 52.893 54.840 0.095 0.000 0.811 233 L CB 0.498 42.592 42.059 0.058 0.000 1.184 233 L HN 0.362 nan 8.230 nan 0.000 0.429 234 P HA 0.012 nan 4.420 nan 0.000 0.270 234 P C -0.972 176.371 177.300 0.072 0.000 1.223 234 P CA -0.511 62.650 63.100 0.101 0.000 0.785 234 P CB 0.934 32.700 31.700 0.111 0.000 0.923 235 Q N 1.351 121.181 119.800 0.051 0.000 2.267 235 Q HA 0.332 4.620 4.340 -0.087 0.000 0.255 235 Q C -0.322 175.699 176.000 0.035 0.000 0.923 235 Q CA -0.027 55.797 55.803 0.036 0.000 0.925 235 Q CB 0.448 29.201 28.738 0.024 0.000 1.195 235 Q HN 0.335 nan 8.270 nan 0.000 0.417 236 M N 1.933 121.552 119.600 0.031 0.000 2.367 236 M HA 0.468 4.896 4.480 -0.087 0.000 0.339 236 M C 0.503 176.815 176.300 0.019 0.000 1.177 236 M CA -0.382 54.935 55.300 0.028 0.000 1.068 236 M CB 0.843 33.461 32.600 0.030 0.000 1.602 236 M HN 0.805 nan 8.290 nan 0.000 0.457 237 S N 0.000 115.710 115.700 0.017 0.000 2.498 237 S HA 0.000 4.418 4.470 -0.087 0.000 0.327 237 S CA 0.000 58.207 58.200 0.012 0.000 1.107 237 S CB 0.000 63.206 63.200 0.011 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517