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 3mid_1_A DATA FIRST_RESID 45 DATA SEQUENCE NEcLGTIGPV TPLDASDFAL DIRMPGVTPK ESDTYFcMSM RLPVDEEAFV DATA SEQUENCE IDFKPRASMD TVHHMLLFGc NMPSSTGSYW FcDEGTcTDK ANILYAWARN DATA SEQUENCE APPTRLPKGV GFRVGGETGS KYFVLQVHYG DISAFRDNHK DcSGVSVHLT DATA SEQUENCE RVPQPLIAGM YLMMSVDTVI PPGEKVVNAD IScQYKMYPM HVFAYRVHTH DATA SEQUENCE HLGKVVSGYR VRNGQWTLIG RQNPQLPQAF YPVEHPVDVT FGDILAARcV DATA SEQUENCE FTGEGRTEAT HIGGTSSDEM cNLYIMYYME AKYALSFMTc TKNVAPDMFR DATA SEQUENCE TIPAEANIPI P 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 45 N HA 0.000 nan 4.740 nan 0.000 0.220 45 N C 0.000 175.459 175.510 -0.085 0.000 1.280 45 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 45 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 46 E N 0.598 120.751 120.200 -0.079 0.000 2.390 46 E HA 0.207 4.569 4.350 0.019 0.000 0.261 46 E C 0.009 176.573 176.600 -0.060 0.000 1.076 46 E CA -0.037 56.318 56.400 -0.074 0.000 0.905 46 E CB 0.517 30.178 29.700 -0.066 0.000 0.984 46 E HN 0.446 nan 8.360 nan 0.000 0.427 47 c N 2.021 120.588 118.600 -0.055 0.000 2.657 47 c HA 0.116 4.697 4.570 0.019 0.000 0.404 47 c C 2.458 176.526 174.090 -0.037 0.000 1.291 47 c CA -0.430 55.873 56.329 -0.044 0.000 2.218 47 c CB -0.405 42.081 42.510 -0.041 0.000 2.687 47 c HN 0.725 nan 8.230 nan 0.000 0.634 48 L N 1.810 123.015 121.223 -0.030 0.000 2.068 48 L HA 0.182 4.533 4.340 0.019 0.000 0.204 48 L C 1.952 178.810 176.870 -0.021 0.000 1.076 48 L CA 1.728 56.553 54.840 -0.025 0.000 0.753 48 L CB -0.989 41.059 42.059 -0.018 0.000 0.910 48 L HN 1.146 nan 8.230 nan 0.000 0.439 49 G N 0.051 108.839 108.800 -0.019 0.000 2.550 49 G HA2 -0.454 3.518 3.960 0.019 0.000 0.277 49 G HA3 -0.454 3.518 3.960 0.019 0.000 0.277 49 G C 0.879 175.771 174.900 -0.013 0.000 1.190 49 G CA 0.833 45.924 45.100 -0.016 0.000 0.971 49 G HN 0.347 nan 8.290 nan 0.000 0.559 50 T N -1.288 113.258 114.554 -0.013 0.000 2.833 50 T HA 0.010 4.371 4.350 0.019 0.000 0.269 50 T C 2.472 177.165 174.700 -0.012 0.000 1.054 50 T CA 2.126 64.219 62.100 -0.011 0.000 1.135 50 T CB -0.096 68.764 68.868 -0.012 0.000 0.869 50 T HN 0.706 nan 8.240 nan 0.000 0.466 51 I N 1.765 122.327 120.570 -0.014 0.000 2.614 51 I HA 0.249 4.431 4.170 0.019 0.000 0.258 51 I C 1.422 177.531 176.117 -0.013 0.000 1.189 51 I CA 0.966 62.258 61.300 -0.014 0.000 1.462 51 I CB -0.893 37.098 38.000 -0.016 0.000 1.092 51 I HN 0.767 nan 8.210 nan 0.000 0.442 52 G N 0.334 109.128 108.800 -0.010 0.000 2.758 52 G HA2 -0.164 3.808 3.960 0.019 0.000 0.686 52 G HA3 -0.164 3.808 3.960 0.019 0.000 0.686 52 G C -1.824 173.076 174.900 0.000 0.000 1.389 52 G CA -0.236 44.861 45.100 -0.005 0.000 0.845 52 G HN 0.122 nan 8.290 nan 0.000 0.572 53 P HA 0.138 nan 4.420 nan 0.000 0.237 53 P C 0.436 177.761 177.300 0.041 0.000 1.178 53 P CA 0.789 63.904 63.100 0.025 0.000 0.766 53 P CB 0.257 31.982 31.700 0.042 0.000 0.876 54 V N 0.443 120.374 119.914 0.028 0.000 2.378 54 V HA 0.302 4.434 4.120 0.019 0.000 0.288 54 V C 0.000 176.108 176.094 0.023 0.000 1.016 54 V CA -0.243 62.083 62.300 0.044 0.000 0.840 54 V CB 1.626 33.429 31.823 -0.033 0.000 0.994 54 V HN -0.109 nan 8.190 nan 0.000 0.431 55 T N 7.163 121.754 114.554 0.061 0.000 2.791 55 T HA 0.448 4.809 4.350 0.019 0.000 0.288 55 T C -2.734 172.009 174.700 0.072 0.000 0.999 55 T CA -1.401 60.718 62.100 0.032 0.000 0.952 55 T CB 1.761 70.631 68.868 0.003 0.000 0.938 55 T HN 0.383 nan 8.240 nan 0.000 0.444 56 P HA 0.286 nan 4.420 nan 0.000 0.271 56 P C 0.208 177.534 177.300 0.044 0.000 1.220 56 P CA -0.286 62.856 63.100 0.070 0.000 0.768 56 P CB 0.756 32.464 31.700 0.014 0.000 0.848 57 L N 0.775 122.028 121.223 0.052 0.000 2.470 57 L HA 0.302 4.653 4.340 0.019 0.000 0.219 57 L C 0.737 177.618 176.870 0.018 0.000 1.071 57 L CA 0.806 55.642 54.840 -0.007 0.000 0.850 57 L CB 0.072 42.074 42.059 -0.095 0.000 1.040 57 L HN 0.395 nan 8.230 nan 0.000 0.475 58 D N -2.949 117.482 120.400 0.051 0.000 2.792 58 D HA 0.359 5.010 4.640 0.019 0.000 0.335 58 D C 0.377 176.716 176.300 0.065 0.000 1.353 58 D CA 0.192 54.222 54.000 0.049 0.000 0.839 58 D CB 0.936 41.767 40.800 0.051 0.000 1.396 58 D HN -0.147 nan 8.370 nan 0.000 0.479 59 A N -0.157 122.694 122.820 0.051 0.000 1.892 59 A HA -0.141 4.191 4.320 0.019 0.000 0.218 59 A C 1.858 179.493 177.584 0.085 0.000 1.188 59 A CA 3.316 55.385 52.037 0.052 0.000 0.631 59 A CB -0.855 18.167 19.000 0.037 0.000 0.822 59 A HN 0.534 nan 8.150 nan 0.000 0.447 60 S N -0.740 115.017 115.700 0.096 0.000 2.412 60 S HA 0.073 4.554 4.470 0.019 0.000 0.223 60 S C 0.316 175.028 174.600 0.188 0.000 1.048 60 S CA 0.262 58.538 58.200 0.127 0.000 0.954 60 S CB -0.408 62.846 63.200 0.091 0.000 0.840 60 S HN 0.422 nan 8.310 nan 0.000 0.503 61 D N 1.603 122.097 120.400 0.157 0.000 2.329 61 D HA 0.652 5.303 4.640 0.019 0.000 0.246 61 D C -0.475 175.953 176.300 0.215 0.000 1.111 61 D CA -0.114 53.972 54.000 0.144 0.000 0.941 61 D CB 0.778 41.677 40.800 0.165 0.000 1.169 61 D HN 0.473 nan 8.370 nan 0.000 0.441 62 F N -1.889 118.054 119.950 -0.012 0.000 2.725 62 F HA 0.654 5.193 4.527 0.019 0.000 0.309 62 F C -1.828 173.902 175.800 -0.117 0.000 1.132 62 F CA -1.463 56.492 58.000 -0.075 0.000 0.957 62 F CB 0.676 39.659 39.000 -0.028 0.000 1.286 62 F HN 0.313 nan 8.300 nan 0.000 0.440 63 A N 2.604 125.440 122.820 0.027 0.000 2.292 63 A HA 0.769 5.100 4.320 0.019 0.000 0.319 63 A C -1.719 175.933 177.584 0.113 0.000 1.206 63 A CA -0.713 51.279 52.037 -0.075 0.000 0.835 63 A CB 1.271 20.187 19.000 -0.139 0.000 1.164 63 A HN 1.156 nan 8.150 nan 0.000 0.505 64 L N 1.914 123.171 121.223 0.058 0.000 2.313 64 L HA 0.628 4.980 4.340 0.019 0.000 0.283 64 L C -1.203 175.684 176.870 0.027 0.000 1.013 64 L CA -0.161 54.758 54.840 0.130 0.000 0.816 64 L CB 1.665 43.866 42.059 0.237 0.000 1.236 64 L HN 0.627 nan 8.230 nan 0.000 0.419 65 D N 5.149 125.569 120.400 0.034 0.000 2.329 65 D HA 0.455 5.107 4.640 0.019 0.000 0.232 65 D C -0.638 175.670 176.300 0.014 0.000 1.088 65 D CA 0.270 54.268 54.000 -0.004 0.000 0.835 65 D CB 1.010 41.803 40.800 -0.012 0.000 1.078 65 D HN 0.442 nan 8.370 nan 0.000 0.495 66 I N 4.408 124.973 120.570 -0.009 0.000 2.328 66 I HA 0.418 4.600 4.170 0.019 0.000 0.287 66 I C -0.092 176.024 176.117 -0.003 0.000 1.012 66 I CA -0.660 60.651 61.300 0.019 0.000 1.195 66 I CB 0.365 38.373 38.000 0.013 0.000 1.350 66 I HN 0.054 nan 8.210 nan 0.000 0.464 67 R N 6.309 126.814 120.500 0.008 0.000 2.651 67 R HA 0.531 4.883 4.340 0.019 0.000 0.278 67 R C -0.791 175.502 176.300 -0.012 0.000 1.010 67 R CA -1.116 54.977 56.100 -0.012 0.000 0.896 67 R CB 1.976 32.262 30.300 -0.023 0.000 1.211 67 R HN 0.447 nan 8.270 nan 0.000 0.456 68 M N 3.194 122.780 119.600 -0.022 0.000 2.250 68 M HA 0.102 4.594 4.480 0.019 0.000 0.337 68 M C -1.612 174.626 176.300 -0.103 0.000 1.161 68 M CA -1.465 53.799 55.300 -0.060 0.000 1.088 68 M CB 0.079 32.661 32.600 -0.031 0.000 1.639 68 M HN 0.131 nan 8.290 nan 0.000 0.447 69 P HA 0.200 nan 4.420 nan 0.000 0.235 69 P C 0.343 177.525 177.300 -0.196 0.000 1.725 69 P CA 0.203 63.218 63.100 -0.141 0.000 0.894 69 P CB -0.286 31.349 31.700 -0.107 0.000 1.704 70 G N -0.137 108.555 108.800 -0.180 0.000 2.370 70 G HA2 -0.128 3.843 3.960 0.019 0.000 0.268 70 G HA3 -0.128 3.843 3.960 0.019 0.000 0.268 70 G C -0.065 174.681 174.900 -0.256 0.000 1.122 70 G CA -0.180 44.827 45.100 -0.154 0.000 0.963 70 G HN 0.475 nan 8.290 nan 0.000 0.500 71 V N -1.761 117.933 119.914 -0.367 0.000 2.686 71 V HA 0.912 5.044 4.120 0.019 0.000 0.295 71 V C 0.391 176.217 176.094 -0.447 0.000 1.057 71 V CA 0.055 61.989 62.300 -0.611 0.000 1.012 71 V CB 1.739 32.951 31.823 -1.018 0.000 1.006 71 V HN 0.681 nan 8.190 nan 0.000 0.477 72 T N 5.090 119.361 114.554 -0.471 0.000 2.864 72 T HA 0.583 4.944 4.350 0.019 0.000 0.299 72 T C -2.653 171.782 174.700 -0.442 0.000 1.011 72 T CA -0.854 60.959 62.100 -0.479 0.000 0.975 72 T CB 1.256 69.986 68.868 -0.230 0.000 0.962 72 T HN 0.755 nan 8.240 nan 0.000 0.448 73 P HA 0.477 nan 4.420 nan 0.000 0.276 73 P C 0.431 177.617 177.300 -0.190 0.000 1.252 73 P CA -0.714 62.252 63.100 -0.223 0.000 0.802 73 P CB 1.019 32.472 31.700 -0.413 0.000 1.035 74 K N -0.336 120.056 120.400 -0.013 0.000 2.464 74 K HA 0.251 4.583 4.320 0.019 0.000 0.206 74 K C 0.290 176.901 176.600 0.018 0.000 1.186 74 K CA 0.432 56.722 56.287 0.005 0.000 0.990 74 K CB 1.160 33.696 32.500 0.060 0.000 1.003 74 K HN 0.536 nan 8.250 nan 0.000 0.562 75 E N 0.473 120.690 120.200 0.028 0.000 2.378 75 E HA 0.365 4.727 4.350 0.019 0.000 0.265 75 E C -0.769 175.855 176.600 0.039 0.000 0.932 75 E CA -0.624 55.797 56.400 0.035 0.000 0.795 75 E CB 1.935 31.660 29.700 0.043 0.000 1.296 75 E HN -0.168 nan 8.360 nan 0.000 0.438 76 S N 0.790 116.523 115.700 0.055 0.000 2.589 76 S HA 0.019 4.500 4.470 0.019 0.000 0.265 76 S C -0.198 174.465 174.600 0.106 0.000 1.342 76 S CA -0.139 58.108 58.200 0.077 0.000 1.005 76 S CB 0.128 63.375 63.200 0.078 0.000 0.909 76 S HN 0.701 nan 8.310 nan 0.000 0.555 77 D N 0.590 121.076 120.400 0.143 0.000 2.701 77 D HA -0.126 4.526 4.640 0.019 0.000 0.235 77 D C -0.411 176.042 176.300 0.255 0.000 1.155 77 D CA 0.897 55.045 54.000 0.246 0.000 0.649 77 D CB -1.355 39.601 40.800 0.261 0.000 1.050 77 D HN 0.494 nan 8.370 nan 0.000 0.425 78 T N 0.225 114.866 114.554 0.146 0.000 2.910 78 T HA 0.353 4.715 4.350 0.019 0.000 0.293 78 T C 0.157 174.870 174.700 0.022 0.000 1.015 78 T CA -0.106 62.031 62.100 0.060 0.000 1.094 78 T CB 0.818 69.604 68.868 -0.137 0.000 0.968 78 T HN 0.014 nan 8.240 nan 0.000 0.521 79 Y N 1.613 121.832 120.300 -0.135 0.000 2.447 79 Y HA 0.454 5.015 4.550 0.018 0.000 0.325 79 Y C -0.758 175.020 175.900 -0.204 0.000 0.976 79 Y CA -1.143 56.905 58.100 -0.088 0.000 1.280 79 Y CB 0.535 38.975 38.460 -0.033 0.000 1.104 79 Y HN 0.518 nan 8.280 nan 0.000 0.486 80 F N 1.809 121.837 119.950 0.129 0.000 2.421 80 F HA 0.571 5.112 4.527 0.022 0.000 0.337 80 F C 0.124 175.820 175.800 -0.174 0.000 1.105 80 F CA -1.056 56.935 58.000 -0.016 0.000 1.049 80 F CB 1.043 40.110 39.000 0.112 0.000 1.139 80 F HN 0.298 nan 8.300 nan 0.000 0.479 81 c N 4.812 123.256 118.600 -0.261 0.000 2.634 81 c HA 0.880 5.461 4.570 0.019 0.000 0.313 81 c C -0.190 173.276 174.090 -1.039 0.000 1.198 81 c CA -0.781 55.094 56.329 -0.757 0.000 1.605 81 c CB 1.004 42.741 42.510 -1.288 0.000 2.196 81 c HN 0.902 nan 8.230 nan 0.000 0.486 82 M N 1.834 121.040 119.600 -0.657 0.000 2.622 82 M HA 0.818 5.309 4.480 0.019 0.000 0.276 82 M C -0.754 175.605 176.300 0.098 0.000 1.265 82 M CA -0.123 55.048 55.300 -0.214 0.000 0.850 82 M CB 2.164 34.765 32.600 0.002 0.000 1.720 82 M HN 0.587 nan 8.290 nan 0.000 0.465 83 S N 1.467 117.379 115.700 0.354 0.000 2.569 83 S HA 0.873 5.355 4.470 0.019 0.000 0.280 83 S C -0.958 173.863 174.600 0.369 0.000 1.111 83 S CA -0.882 57.566 58.200 0.413 0.000 0.887 83 S CB 2.004 65.499 63.200 0.491 0.000 1.095 83 S HN 0.793 nan 8.310 nan 0.000 0.476 84 M N 2.376 122.210 119.600 0.389 0.000 2.253 84 M HA 0.460 4.951 4.480 0.019 0.000 0.314 84 M C -0.207 176.229 176.300 0.226 0.000 1.019 84 M CA -0.371 55.111 55.300 0.303 0.000 0.932 84 M CB 1.984 34.760 32.600 0.294 0.000 1.606 84 M HN 0.901 nan 8.290 nan 0.000 0.430 85 R N 1.689 122.218 120.500 0.048 0.000 2.491 85 R HA 0.378 4.730 4.340 0.019 0.000 0.283 85 R C -0.739 175.449 176.300 -0.188 0.000 1.072 85 R CA -0.540 55.339 56.100 -0.369 0.000 1.048 85 R CB 0.655 30.705 30.300 -0.417 0.000 0.983 85 R HN 0.593 nan 8.270 nan 0.000 0.450 86 L N 7.430 128.487 121.223 -0.277 0.000 2.540 86 L HA 0.030 4.382 4.340 0.019 0.000 0.276 86 L C -1.155 175.677 176.870 -0.063 0.000 1.212 86 L CA -0.534 54.230 54.840 -0.127 0.000 0.893 86 L CB 0.897 42.841 42.059 -0.192 0.000 1.138 86 L HN 0.702 nan 8.230 nan 0.000 0.491 87 P HA -0.061 nan 4.420 nan 0.000 0.219 87 P C 0.170 177.433 177.300 -0.062 0.000 1.150 87 P CA 0.690 63.765 63.100 -0.041 0.000 0.814 87 P CB -0.053 31.593 31.700 -0.090 0.000 0.787 88 V N -2.297 117.613 119.914 -0.007 0.000 2.904 88 V HA 0.332 4.463 4.120 0.019 0.000 0.305 88 V C 0.997 177.079 176.094 -0.020 0.000 1.067 88 V CA -0.232 62.065 62.300 -0.004 0.000 1.044 88 V CB 0.937 32.801 31.823 0.069 0.000 1.050 88 V HN -0.202 nan 8.190 nan 0.000 0.475 89 D N 0.513 120.898 120.400 -0.025 0.000 2.259 89 D HA 0.006 4.657 4.640 0.019 0.000 0.216 89 D C 1.055 177.338 176.300 -0.027 0.000 0.961 89 D CA 0.855 54.835 54.000 -0.034 0.000 0.878 89 D CB 0.221 41.004 40.800 -0.029 0.000 1.009 89 D HN 0.957 nan 8.370 nan 0.000 0.490 90 E N 2.030 122.223 120.200 -0.012 0.000 2.442 90 E HA -0.069 4.292 4.350 0.019 0.000 0.260 90 E C 0.089 176.663 176.600 -0.043 0.000 1.148 90 E CA -0.097 56.294 56.400 -0.014 0.000 0.976 90 E CB 0.851 30.556 29.700 0.008 0.000 0.967 90 E HN -0.017 nan 8.360 nan 0.000 0.454 91 E N 0.192 120.346 120.200 -0.076 0.000 2.465 91 E HA 0.196 4.558 4.350 0.019 0.000 0.260 91 E C -1.049 175.387 176.600 -0.273 0.000 0.980 91 E CA 0.024 56.309 56.400 -0.193 0.000 0.927 91 E CB 0.532 30.105 29.700 -0.213 0.000 0.934 91 E HN 0.526 nan 8.360 nan 0.000 0.459 92 A N 4.088 126.686 122.820 -0.369 0.000 2.435 92 A HA 0.712 5.044 4.320 0.019 0.000 0.296 92 A C -1.526 175.713 177.584 -0.575 0.000 1.147 92 A CA -0.716 51.128 52.037 -0.322 0.000 0.775 92 A CB 0.934 19.897 19.000 -0.063 0.000 1.340 92 A HN 0.547 nan 8.150 nan 0.000 0.427 93 F N 0.264 120.220 119.950 0.011 0.000 2.507 93 F HA 0.446 4.985 4.527 0.020 0.000 0.328 93 F C -0.051 175.733 175.800 -0.027 0.000 1.136 93 F CA -0.710 57.297 58.000 0.011 0.000 0.930 93 F CB 2.138 41.121 39.000 -0.029 0.000 1.166 93 F HN 0.217 nan 8.300 nan 0.000 0.436 94 V N 5.468 125.491 119.914 0.182 0.000 2.415 94 V HA 0.085 4.216 4.120 0.019 0.000 0.267 94 V C 0.985 177.043 176.094 -0.060 0.000 1.042 94 V CA 0.114 62.431 62.300 0.029 0.000 1.000 94 V CB 0.267 32.157 31.823 0.111 0.000 1.015 94 V HN 0.810 nan 8.190 nan 0.000 0.478 95 I N -0.225 120.209 120.570 -0.227 0.000 4.139 95 I HA 0.588 4.769 4.170 0.019 0.000 0.335 95 I C 0.165 176.088 176.117 -0.323 0.000 1.327 95 I CA 0.210 61.350 61.300 -0.267 0.000 1.112 95 I CB 0.781 38.580 38.000 -0.335 0.000 1.058 95 I HN 0.505 nan 8.210 nan 0.000 0.396 96 D N 0.296 120.430 120.400 -0.443 0.000 2.685 96 D HA 0.462 5.114 4.640 0.019 0.000 0.236 96 D C -1.767 174.178 176.300 -0.591 0.000 1.233 96 D CA -0.290 53.507 54.000 -0.339 0.000 0.760 96 D CB 1.989 42.702 40.800 -0.146 0.000 1.410 96 D HN -0.021 nan 8.370 nan 0.000 0.439 97 F N 1.185 121.050 119.950 -0.141 0.000 2.540 97 F HA 0.517 5.055 4.527 0.018 0.000 0.317 97 F C 0.429 176.069 175.800 -0.268 0.000 1.104 97 F CA -0.821 56.964 58.000 -0.358 0.000 0.913 97 F CB 1.838 40.327 39.000 -0.852 0.000 1.170 97 F HN -0.232 nan 8.300 nan 0.000 0.450 98 K N 3.314 123.659 120.400 -0.091 0.000 2.270 98 K HA 0.472 4.803 4.320 0.019 0.000 0.255 98 K C -2.905 173.627 176.600 -0.113 0.000 0.936 98 K CA -2.298 53.953 56.287 -0.061 0.000 0.809 98 K CB 2.030 34.495 32.500 -0.058 0.000 1.131 98 K HN 0.186 nan 8.250 nan 0.000 0.427 99 P HA 0.330 nan 4.420 nan 0.000 0.292 99 P C -0.598 176.539 177.300 -0.272 0.000 1.287 99 P CA -0.603 62.347 63.100 -0.249 0.000 0.800 99 P CB 0.825 32.255 31.700 -0.450 0.000 0.945 100 R N 2.480 122.810 120.500 -0.283 0.000 2.587 100 R HA 0.601 4.953 4.340 0.019 0.000 0.283 100 R C -0.548 175.588 176.300 -0.272 0.000 1.472 100 R CA -0.552 55.413 56.100 -0.224 0.000 1.578 100 R CB 1.083 31.296 30.300 -0.146 0.000 1.130 100 R HN 0.475 nan 8.270 nan 0.000 0.602 101 A N 0.852 123.441 122.820 -0.385 0.000 2.330 101 A HA 0.336 4.667 4.320 0.019 0.000 0.313 101 A C 0.044 177.488 177.584 -0.233 0.000 1.124 101 A CA -0.485 51.317 52.037 -0.392 0.000 0.774 101 A CB 1.557 20.081 19.000 -0.793 0.000 1.198 101 A HN 0.317 nan 8.150 nan 0.000 0.465 102 S N 3.109 118.736 115.700 -0.121 0.000 2.506 102 S HA 0.075 4.556 4.470 0.019 0.000 0.291 102 S C 1.486 176.071 174.600 -0.024 0.000 1.230 102 S CA -0.398 57.762 58.200 -0.067 0.000 1.107 102 S CB -0.237 62.934 63.200 -0.049 0.000 0.942 102 S HN 0.600 nan 8.310 nan 0.000 0.502 103 M N 3.612 123.209 119.600 -0.006 0.000 2.202 103 M HA -0.107 4.385 4.480 0.019 0.000 0.262 103 M C 1.825 178.170 176.300 0.074 0.000 1.063 103 M CA 1.505 56.844 55.300 0.066 0.000 1.097 103 M CB -1.169 31.472 32.600 0.067 0.000 1.382 103 M HN 0.812 nan 8.290 nan 0.000 0.413 104 D N -2.736 117.687 120.400 0.037 0.000 2.224 104 D HA -0.114 4.538 4.640 0.019 0.000 0.205 104 D C 1.789 178.127 176.300 0.063 0.000 0.965 104 D CA 1.463 55.484 54.000 0.037 0.000 0.852 104 D CB -0.584 40.219 40.800 0.006 0.000 0.947 104 D HN 0.254 nan 8.370 nan 0.000 0.494 105 T N -0.536 114.069 114.554 0.085 0.000 3.018 105 T HA 0.173 4.534 4.350 0.019 0.000 0.246 105 T C 0.478 175.305 174.700 0.211 0.000 1.026 105 T CA -0.088 62.109 62.100 0.161 0.000 1.081 105 T CB 0.206 69.184 68.868 0.184 0.000 0.970 105 T HN -0.099 nan 8.240 nan 0.000 0.475 106 V N 3.030 123.029 119.914 0.142 0.000 2.481 106 V HA 0.314 4.446 4.120 0.019 0.000 0.286 106 V C 1.094 177.251 176.094 0.104 0.000 1.042 106 V CA -0.721 61.613 62.300 0.057 0.000 0.928 106 V CB 1.479 33.278 31.823 -0.040 0.000 0.986 106 V HN 0.439 nan 8.190 nan 0.000 0.462 107 H N 4.616 123.600 119.070 -0.143 0.000 2.306 107 H HA 0.104 4.672 4.556 0.019 0.000 0.307 107 H C 0.480 175.870 175.328 0.105 0.000 1.061 107 H CA 1.727 57.724 56.048 -0.085 0.000 1.359 107 H CB 0.472 30.032 29.762 -0.336 0.000 1.407 107 H HN 0.841 nan 8.280 nan 0.000 0.517 108 H N -1.378 117.880 119.070 0.314 0.000 3.008 108 H HA 0.462 5.030 4.556 0.020 0.000 0.354 108 H C -1.295 174.147 175.328 0.191 0.000 1.252 108 H CA -1.012 55.209 56.048 0.288 0.000 1.117 108 H CB 1.774 31.715 29.762 0.298 0.000 1.857 108 H HN 0.134 nan 8.280 nan 0.000 0.547 109 M N 2.147 121.962 119.600 0.358 0.000 2.518 109 M HA 0.509 5.001 4.480 0.019 0.000 0.300 109 M C -1.364 175.044 176.300 0.180 0.000 1.175 109 M CA -0.770 54.637 55.300 0.178 0.000 0.890 109 M CB 3.108 35.786 32.600 0.131 0.000 1.710 109 M HN 0.402 nan 8.290 nan 0.000 0.453 110 L N 2.703 123.972 121.223 0.077 0.000 2.431 110 L HA 0.674 5.025 4.340 0.019 0.000 0.266 110 L C -1.610 175.113 176.870 -0.245 0.000 0.978 110 L CA -0.882 53.868 54.840 -0.150 0.000 0.822 110 L CB 2.519 44.466 42.059 -0.186 0.000 1.310 110 L HN 0.512 nan 8.230 nan 0.000 0.409 111 L N 2.187 123.168 121.223 -0.403 0.000 2.365 111 L HA 0.709 5.061 4.340 0.019 0.000 0.273 111 L C -1.297 175.287 176.870 -0.477 0.000 1.000 111 L CA 0.073 54.752 54.840 -0.269 0.000 0.819 111 L CB 1.749 43.736 42.059 -0.119 0.000 1.284 111 L HN 0.270 nan 8.230 nan 0.000 0.418 112 F N 1.478 121.521 119.950 0.154 0.000 2.611 112 F HA 0.805 5.343 4.527 0.018 0.000 0.324 112 F C 0.712 176.680 175.800 0.280 0.000 1.061 112 F CA -0.713 57.384 58.000 0.162 0.000 0.954 112 F CB 2.128 41.213 39.000 0.142 0.000 1.301 112 F HN 0.513 nan 8.300 nan 0.000 0.482 113 G N -0.057 108.995 108.800 0.420 0.000 2.416 113 G HA2 0.621 4.592 3.960 0.019 0.000 0.324 113 G HA3 0.621 4.592 3.960 0.019 0.000 0.324 113 G C -1.367 173.683 174.900 0.251 0.000 1.194 113 G CA -0.702 44.583 45.100 0.308 0.000 0.922 113 G HN 1.120 nan 8.290 nan 0.000 0.467 114 c N 0.894 119.617 118.600 0.206 0.000 3.306 114 c HA 0.598 5.179 4.570 0.019 0.000 0.335 114 c C 0.264 174.455 174.090 0.168 0.000 1.382 114 c CA -0.978 55.441 56.329 0.150 0.000 1.254 114 c CB 1.275 43.848 42.510 0.104 0.000 1.555 114 c HN 0.488 nan 8.230 nan 0.000 0.463 115 N N -0.029 118.744 118.700 0.121 0.000 2.322 115 N HA 0.222 4.973 4.740 0.019 0.000 0.181 115 N C -0.132 175.413 175.510 0.058 0.000 1.088 115 N CA 0.588 53.740 53.050 0.170 0.000 0.885 115 N CB 0.367 38.927 38.487 0.121 0.000 1.013 115 N HN 0.817 nan 8.380 nan 0.000 0.472 116 M N 1.234 120.799 119.600 -0.060 0.000 1.956 116 M HA 0.347 4.838 4.480 0.019 0.000 0.256 116 M C -2.850 173.327 176.300 -0.203 0.000 0.869 116 M CA -1.732 53.460 55.300 -0.179 0.000 0.886 116 M CB 1.632 34.166 32.600 -0.109 0.000 1.739 116 M HN -0.283 nan 8.290 nan 0.000 0.381 117 P HA 0.050 nan 4.420 nan 0.000 0.266 117 P C 0.035 177.150 177.300 -0.309 0.000 1.186 117 P CA 0.315 63.297 63.100 -0.197 0.000 0.767 117 P CB 0.746 32.311 31.700 -0.225 0.000 0.820 118 S N -0.527 114.983 115.700 -0.316 0.000 2.481 118 S HA -0.001 4.481 4.470 0.019 0.000 0.231 118 S C 0.876 175.024 174.600 -0.754 0.000 0.996 118 S CA 0.962 58.906 58.200 -0.426 0.000 0.942 118 S CB -0.130 62.934 63.200 -0.227 0.000 0.768 118 S HN 0.488 nan 8.310 nan 0.000 0.520 119 S N -0.201 114.773 115.700 -1.210 0.000 2.546 119 S HA 0.356 4.837 4.470 0.019 0.000 0.274 119 S C 0.774 175.000 174.600 -0.623 0.000 1.121 119 S CA -0.575 57.007 58.200 -1.031 0.000 0.887 119 S CB 1.648 63.982 63.200 -1.444 0.000 1.094 119 S HN 0.293 nan 8.310 nan 0.000 0.474 120 T N 0.817 115.175 114.554 -0.326 0.000 3.148 120 T HA 0.250 4.612 4.350 0.019 0.000 0.253 120 T C 1.049 175.727 174.700 -0.036 0.000 1.134 120 T CA 0.238 62.252 62.100 -0.144 0.000 1.051 120 T CB -0.484 68.328 68.868 -0.093 0.000 0.959 120 T HN 0.677 nan 8.240 nan 0.000 0.525 121 G N 0.654 109.430 108.800 -0.040 0.000 2.664 121 G HA2 0.279 4.251 3.960 0.019 0.000 0.242 121 G HA3 0.279 4.251 3.960 0.019 0.000 0.242 121 G C 0.979 176.029 174.900 0.250 0.000 1.225 121 G CA -0.032 45.131 45.100 0.105 0.000 0.849 121 G HN 0.225 nan 8.290 nan 0.000 0.581 122 S N -0.097 115.748 115.700 0.242 0.000 2.383 122 S HA 0.013 4.494 4.470 0.019 0.000 0.227 122 S C 0.554 175.402 174.600 0.413 0.000 1.026 122 S CA 1.763 60.138 58.200 0.292 0.000 0.981 122 S CB -0.379 62.987 63.200 0.277 0.000 0.818 122 S HN 0.810 nan 8.310 nan 0.000 0.472 123 Y N -2.275 118.134 120.300 0.181 0.000 2.764 123 Y HA 0.635 5.191 4.550 0.011 0.000 0.331 123 Y C -1.291 174.818 175.900 0.349 0.000 1.280 123 Y CA -2.096 56.081 58.100 0.130 0.000 1.065 123 Y CB -0.074 38.300 38.460 -0.143 0.000 1.319 123 Y HN 0.263 nan 8.280 nan 0.000 0.453 124 W N -0.756 120.479 121.300 -0.108 0.000 2.982 124 W HA 0.711 5.379 4.660 0.014 0.000 0.344 124 W C -2.630 173.914 176.519 0.043 0.000 1.215 124 W CA -2.020 55.233 57.345 -0.153 0.000 1.182 124 W CB 0.399 29.840 29.460 -0.031 0.000 1.437 124 W HN 0.513 nan 8.180 nan 0.000 0.570 125 F N 2.465 122.610 119.950 0.325 0.000 2.471 125 F HA 0.269 4.807 4.527 0.018 0.000 0.365 125 F C 1.440 177.359 175.800 0.199 0.000 1.095 125 F CA -0.252 57.851 58.000 0.171 0.000 1.174 125 F CB 0.495 39.559 39.000 0.106 0.000 1.105 125 F HN 0.521 nan 8.300 nan 0.000 0.535 126 c N 1.355 120.074 118.600 0.199 0.000 2.410 126 c HA -0.185 4.396 4.570 0.019 0.000 0.281 126 c C 2.133 176.322 174.090 0.165 0.000 1.318 126 c CA 0.490 56.919 56.329 0.167 0.000 1.776 126 c CB -0.871 41.717 42.510 0.130 0.000 1.942 126 c HN 0.796 nan 8.230 nan 0.000 0.508 127 D N 0.755 121.227 120.400 0.120 0.000 2.228 127 D HA -0.174 4.477 4.640 0.019 0.000 0.203 127 D C 2.028 178.379 176.300 0.085 0.000 0.988 127 D CA 1.124 55.145 54.000 0.036 0.000 0.864 127 D CB -0.520 40.281 40.800 0.001 0.000 0.928 127 D HN 0.643 nan 8.370 nan 0.000 0.469 128 E N 0.000 120.316 120.200 0.194 0.000 2.150 128 E HA 0.050 4.411 4.350 0.019 0.000 0.193 128 E C 0.613 177.295 176.600 0.136 0.000 0.985 128 E CA 0.799 57.301 56.400 0.169 0.000 0.814 128 E CB 0.236 30.090 29.700 0.257 0.000 0.752 128 E HN 0.253 nan 8.360 nan 0.000 0.466 129 G N -1.939 106.991 108.800 0.217 0.000 2.335 129 G HA2 -0.101 3.870 3.960 0.019 0.000 0.592 129 G HA3 -0.101 3.870 3.960 0.019 0.000 0.592 129 G C 0.072 175.151 174.900 0.298 0.000 1.442 129 G CA -0.196 44.996 45.100 0.154 0.000 0.976 129 G HN 0.002 nan 8.290 nan 0.000 0.652 130 T N -0.748 113.881 114.554 0.125 0.000 2.898 130 T HA 0.253 4.614 4.350 0.019 0.000 0.241 130 T C 0.748 175.520 174.700 0.120 0.000 1.024 130 T CA 1.649 63.818 62.100 0.114 0.000 1.174 130 T CB -0.122 68.578 68.868 -0.280 0.000 0.873 130 T HN 0.839 nan 8.240 nan 0.000 0.422 131 c N 1.145 119.725 118.600 -0.034 0.000 2.802 131 c HA 0.517 5.099 4.570 0.019 0.000 0.307 131 c C 1.866 175.918 174.090 -0.062 0.000 1.222 131 c CA -0.792 55.514 56.329 -0.039 0.000 1.580 131 c CB 1.663 44.147 42.510 -0.044 0.000 2.119 131 c HN 0.483 nan 8.230 nan 0.000 0.479 132 T N 0.793 115.301 114.554 -0.077 0.000 2.851 132 T HA -0.055 4.307 4.350 0.019 0.000 0.262 132 T C 0.768 175.431 174.700 -0.061 0.000 1.043 132 T CA 1.325 63.380 62.100 -0.074 0.000 1.140 132 T CB -0.245 68.570 68.868 -0.089 0.000 0.872 132 T HN 0.918 nan 8.240 nan 0.000 0.446 133 D N 1.509 121.874 120.400 -0.058 0.000 2.425 133 D HA 0.120 4.771 4.640 0.019 0.000 0.274 133 D C -0.156 176.110 176.300 -0.057 0.000 1.242 133 D CA -0.508 53.460 54.000 -0.053 0.000 1.060 133 D CB 0.466 41.242 40.800 -0.040 0.000 1.112 133 D HN 0.030 nan 8.370 nan 0.000 0.561 134 K N -0.519 119.838 120.400 -0.070 0.000 2.378 134 K HA 0.431 4.762 4.320 0.019 0.000 0.288 134 K C -0.414 176.173 176.600 -0.023 0.000 1.057 134 K CA -0.356 55.888 56.287 -0.071 0.000 0.971 134 K CB 0.862 33.277 32.500 -0.142 0.000 0.975 134 K HN 0.474 nan 8.250 nan 0.000 0.475 135 A N 4.670 127.474 122.820 -0.026 0.000 2.410 135 A HA 0.093 4.425 4.320 0.019 0.000 0.292 135 A C -0.409 177.303 177.584 0.213 0.000 1.232 135 A CA -0.587 51.449 52.037 -0.001 0.000 0.893 135 A CB -0.061 18.715 19.000 -0.373 0.000 1.131 135 A HN 0.670 nan 8.150 nan 0.000 0.530 136 N N 2.581 121.457 118.700 0.292 0.000 2.406 136 N HA 0.167 4.919 4.740 0.019 0.000 0.251 136 N C -0.507 175.214 175.510 0.352 0.000 1.069 136 N CA 0.027 53.273 53.050 0.326 0.000 0.947 136 N CB 1.435 40.105 38.487 0.306 0.000 1.111 136 N HN 0.756 nan 8.380 nan 0.000 0.497 137 I N 2.932 123.692 120.570 0.318 0.000 2.496 137 I HA 0.004 4.185 4.170 0.019 0.000 0.285 137 I C 0.792 176.816 176.117 -0.154 0.000 1.080 137 I CA -0.045 61.258 61.300 0.005 0.000 1.404 137 I CB 0.636 38.576 38.000 -0.099 0.000 1.403 137 I HN 0.475 nan 8.210 nan 0.000 0.539 138 L N 7.566 128.590 121.223 -0.332 0.000 2.653 138 L HA 0.286 4.637 4.340 0.019 0.000 0.230 138 L C -0.595 176.013 176.870 -0.437 0.000 1.055 138 L CA -0.283 54.221 54.840 -0.560 0.000 0.880 138 L CB 0.040 41.793 42.059 -0.509 0.000 1.195 138 L HN 0.520 nan 8.230 nan 0.000 0.492 139 Y N 0.774 120.716 120.300 -0.597 0.000 2.513 139 Y HA 0.711 5.272 4.550 0.019 0.000 0.340 139 Y C -1.451 174.270 175.900 -0.298 0.000 1.055 139 Y CA -1.349 56.357 58.100 -0.656 0.000 1.020 139 Y CB 1.759 39.497 38.460 -1.204 0.000 1.301 139 Y HN -0.107 nan 8.280 nan 0.000 0.453 140 A N 4.768 127.154 122.820 -0.723 0.000 2.359 140 A HA 0.581 4.913 4.320 0.019 0.000 0.303 140 A C -2.351 174.782 177.584 -0.751 0.000 1.066 140 A CA -0.473 51.231 52.037 -0.555 0.000 0.730 140 A CB 0.592 19.408 19.000 -0.308 0.000 1.211 140 A HN 0.799 nan 8.150 nan 0.000 0.439 141 W N 2.780 123.702 121.300 -0.630 0.000 2.529 141 W HA 0.680 5.352 4.660 0.020 0.000 0.321 141 W C -0.181 176.231 176.519 -0.178 0.000 1.047 141 W CA 0.146 57.259 57.345 -0.386 0.000 1.216 141 W CB 1.762 31.121 29.460 -0.168 0.000 1.357 141 W HN 0.988 nan 8.180 nan 0.000 0.489 142 A N 5.671 127.921 122.820 -0.950 0.000 2.454 142 A HA 0.505 4.836 4.320 0.019 0.000 0.302 142 A C 0.597 177.372 177.584 -1.348 0.000 1.079 142 A CA -0.751 50.792 52.037 -0.823 0.000 0.731 142 A CB 2.000 20.695 19.000 -0.508 0.000 1.299 142 A HN 0.855 nan 8.150 nan 0.000 0.413 143 R N 0.263 120.230 120.500 -0.888 0.000 2.056 143 R HA -0.073 4.279 4.340 0.019 0.000 0.227 143 R C 0.293 176.324 176.300 -0.449 0.000 1.149 143 R CA 1.632 57.320 56.100 -0.686 0.000 0.937 143 R CB -0.112 29.994 30.300 -0.323 0.000 0.835 143 R HN 0.803 nan 8.270 nan 0.000 0.430 144 N N -0.021 118.482 118.700 -0.327 0.000 2.370 144 N HA 0.070 4.822 4.740 0.019 0.000 0.198 144 N C -0.862 174.535 175.510 -0.189 0.000 1.156 144 N CA 0.439 53.371 53.050 -0.197 0.000 0.839 144 N CB 1.315 39.727 38.487 -0.124 0.000 0.989 144 N HN 0.170 nan 8.380 nan 0.000 0.468 145 A N 1.191 123.827 122.820 -0.307 0.000 2.679 145 A HA 0.475 4.807 4.320 0.019 0.000 0.288 145 A C -2.809 174.518 177.584 -0.429 0.000 1.160 145 A CA -1.165 50.692 52.037 -0.300 0.000 0.763 145 A CB 1.228 20.039 19.000 -0.315 0.000 1.270 145 A HN -0.147 nan 8.150 nan 0.000 0.417 146 P HA 0.359 nan 4.420 nan 0.000 0.276 146 P C -2.276 174.900 177.300 -0.207 0.000 1.230 146 P CA -0.779 62.168 63.100 -0.256 0.000 0.776 146 P CB 0.202 31.855 31.700 -0.078 0.000 0.888 147 P HA 0.086 nan 4.420 nan 0.000 0.271 147 P C -0.551 176.762 177.300 0.022 0.000 1.233 147 P CA 0.139 63.184 63.100 -0.092 0.000 0.789 147 P CB 0.361 32.069 31.700 0.013 0.000 0.951 148 T N 0.870 115.451 114.554 0.046 0.000 2.902 148 T HA 0.360 4.722 4.350 0.019 0.000 0.283 148 T C 0.309 175.108 174.700 0.165 0.000 1.009 148 T CA -0.597 61.561 62.100 0.097 0.000 1.051 148 T CB 1.281 70.207 68.868 0.096 0.000 0.999 148 T HN 0.330 nan 8.240 nan 0.000 0.474 149 R N 1.507 122.098 120.500 0.153 0.000 2.539 149 R HA 0.367 4.718 4.340 0.019 0.000 0.275 149 R C -0.141 176.251 176.300 0.154 0.000 1.077 149 R CA -0.605 55.596 56.100 0.169 0.000 1.097 149 R CB 0.287 30.649 30.300 0.104 0.000 1.018 149 R HN 0.569 nan 8.270 nan 0.000 0.483 150 L N 5.531 126.856 121.223 0.170 0.000 2.559 150 L HA 0.051 4.402 4.340 0.019 0.000 0.282 150 L C -1.726 175.073 176.870 -0.119 0.000 1.232 150 L CA -1.235 53.636 54.840 0.052 0.000 0.885 150 L CB 0.222 42.309 42.059 0.045 0.000 1.131 150 L HN 0.548 nan 8.230 nan 0.000 0.498 151 P HA -0.011 nan 4.420 nan 0.000 0.267 151 P C -0.733 176.391 177.300 -0.293 0.000 1.200 151 P CA -0.142 62.770 63.100 -0.314 0.000 0.772 151 P CB 0.411 31.807 31.700 -0.507 0.000 0.855 152 K N 1.648 121.908 120.400 -0.234 0.000 2.349 152 K HA 0.344 4.676 4.320 0.019 0.000 0.288 152 K C 0.954 177.400 176.600 -0.256 0.000 1.058 152 K CA 0.603 56.761 56.287 -0.216 0.000 0.953 152 K CB -0.355 32.048 32.500 -0.161 0.000 0.997 152 K HN 0.782 nan 8.250 nan 0.000 0.477 153 G N 2.083 110.724 108.800 -0.264 0.000 2.211 153 G HA2 -0.201 3.771 3.960 0.019 0.000 0.201 153 G HA3 -0.201 3.771 3.960 0.019 0.000 0.201 153 G C -0.350 174.363 174.900 -0.313 0.000 0.997 153 G CA -0.252 44.682 45.100 -0.277 0.000 0.652 153 G HN 0.485 nan 8.290 nan 0.000 0.500 154 V N 1.091 120.798 119.914 -0.345 0.000 2.427 154 V HA 0.814 4.945 4.120 0.019 0.000 0.286 154 V C 0.684 176.623 176.094 -0.258 0.000 1.034 154 V CA 0.393 62.481 62.300 -0.353 0.000 0.893 154 V CB 1.385 32.897 31.823 -0.518 0.000 0.982 154 V HN 1.101 nan 8.190 nan 0.000 0.452 155 G N 3.203 111.891 108.800 -0.188 0.000 2.746 155 G HA2 0.605 4.577 3.960 0.019 0.000 0.297 155 G HA3 0.605 4.577 3.960 0.019 0.000 0.297 155 G C -1.368 173.547 174.900 0.025 0.000 1.426 155 G CA -0.603 44.454 45.100 -0.071 0.000 0.989 155 G HN 0.323 nan 8.290 nan 0.000 0.520 156 F N 1.415 121.466 119.950 0.169 0.000 2.495 156 F HA 0.360 4.900 4.527 0.021 0.000 0.365 156 F C 1.421 177.332 175.800 0.184 0.000 1.090 156 F CA -0.229 57.884 58.000 0.189 0.000 1.235 156 F CB 1.136 40.263 39.000 0.213 0.000 1.119 156 F HN 0.415 nan 8.300 nan 0.000 0.562 157 R N 4.348 125.048 120.500 0.333 0.000 2.254 157 R HA 0.655 5.006 4.340 0.019 0.000 0.318 157 R C -1.411 174.913 176.300 0.039 0.000 1.031 157 R CA -0.494 55.647 56.100 0.068 0.000 0.905 157 R CB 0.891 31.231 30.300 0.066 0.000 1.050 157 R HN 0.567 nan 8.270 nan 0.000 0.456 158 V N 0.603 120.465 119.914 -0.087 0.000 3.141 158 V HA 0.882 5.013 4.120 0.019 0.000 0.312 158 V C 0.484 176.505 176.094 -0.121 0.000 1.157 158 V CA -0.024 62.247 62.300 -0.048 0.000 1.041 158 V CB 1.065 32.880 31.823 -0.014 0.000 1.071 158 V HN 1.160 nan 8.190 nan 0.000 0.441 159 G N 0.220 108.964 108.800 -0.094 0.000 2.641 159 G HA2 0.367 4.338 3.960 0.019 0.000 0.254 159 G HA3 0.367 4.338 3.960 0.019 0.000 0.254 159 G C 1.055 175.913 174.900 -0.070 0.000 1.315 159 G CA 0.457 45.503 45.100 -0.090 0.000 0.907 159 G HN 3.261 nan 8.290 nan 0.000 0.572 160 G N -1.640 107.125 108.800 -0.058 0.000 2.698 160 G HA2 -0.017 3.955 3.960 0.019 0.000 0.233 160 G HA3 -0.017 3.955 3.960 0.019 0.000 0.233 160 G C 0.767 175.661 174.900 -0.011 0.000 1.352 160 G CA 0.981 46.058 45.100 -0.037 0.000 0.879 160 G HN 1.679 nan 8.290 nan 0.000 0.567 161 E N -0.624 119.579 120.200 0.004 0.000 2.268 161 E HA -0.071 4.291 4.350 0.019 0.000 0.195 161 E C 2.408 179.031 176.600 0.039 0.000 0.995 161 E CA 2.128 58.540 56.400 0.021 0.000 0.836 161 E CB -0.059 29.657 29.700 0.026 0.000 0.763 161 E HN 0.706 nan 8.360 nan 0.000 0.491 162 T N -3.627 110.952 114.554 0.043 0.000 2.964 162 T HA 0.252 4.614 4.350 0.019 0.000 0.250 162 T C 0.921 175.683 174.700 0.102 0.000 0.982 162 T CA 0.085 62.232 62.100 0.079 0.000 0.959 162 T CB 0.496 69.412 68.868 0.079 0.000 1.141 162 T HN 0.087 nan 8.240 nan 0.000 0.494 163 G N 1.433 110.267 108.800 0.057 0.000 2.616 163 G HA2 0.458 4.429 3.960 0.019 0.000 0.268 163 G HA3 0.458 4.429 3.960 0.019 0.000 0.268 163 G C -0.269 174.672 174.900 0.067 0.000 1.213 163 G CA -0.542 44.599 45.100 0.067 0.000 0.926 163 G HN 0.312 nan 8.290 nan 0.000 0.523 164 S N 0.098 115.843 115.700 0.075 0.000 2.552 164 S HA 0.075 4.556 4.470 0.019 0.000 0.289 164 S C 1.046 175.609 174.600 -0.062 0.000 1.304 164 S CA -0.215 58.010 58.200 0.041 0.000 1.063 164 S CB 0.979 64.200 63.200 0.036 0.000 0.848 164 S HN 0.515 nan 8.310 nan 0.000 0.499 165 K N 1.634 122.023 120.400 -0.018 0.000 2.352 165 K HA 0.179 4.511 4.320 0.019 0.000 0.194 165 K C -0.455 175.956 176.600 -0.315 0.000 1.038 165 K CA 0.740 56.949 56.287 -0.130 0.000 1.023 165 K CB 0.165 32.641 32.500 -0.040 0.000 0.840 165 K HN 0.593 nan 8.250 nan 0.000 0.519 166 Y N -0.653 119.565 120.300 -0.137 0.000 2.512 166 Y HA 0.367 4.927 4.550 0.016 0.000 0.348 166 Y C -0.338 175.484 175.900 -0.131 0.000 0.990 166 Y CA -1.341 56.702 58.100 -0.096 0.000 1.033 166 Y CB 1.359 39.844 38.460 0.042 0.000 1.259 166 Y HN -0.268 nan 8.280 nan 0.000 0.461 167 F N 1.608 121.731 119.950 0.288 0.000 2.399 167 F HA 0.639 5.176 4.527 0.018 0.000 0.334 167 F C -0.249 175.730 175.800 0.298 0.000 1.097 167 F CA -1.189 56.963 58.000 0.253 0.000 1.076 167 F CB 1.223 40.334 39.000 0.185 0.000 1.162 167 F HN 0.010 nan 8.300 nan 0.000 0.495 168 V N 4.435 124.669 119.914 0.532 0.000 2.540 168 V HA 0.434 4.566 4.120 0.019 0.000 0.302 168 V C -0.966 175.365 176.094 0.394 0.000 1.035 168 V CA -0.808 61.757 62.300 0.441 0.000 0.873 168 V CB 1.897 33.977 31.823 0.428 0.000 0.992 168 V HN 0.537 nan 8.190 nan 0.000 0.428 169 L N 4.474 125.835 121.223 0.230 0.000 2.296 169 L HA 0.604 4.955 4.340 0.019 0.000 0.286 169 L C -0.335 176.594 176.870 0.097 0.000 1.023 169 L CA 0.176 55.099 54.840 0.139 0.000 0.812 169 L CB 1.563 43.664 42.059 0.071 0.000 1.223 169 L HN 0.811 nan 8.230 nan 0.000 0.421 170 Q N 4.095 123.981 119.800 0.143 0.000 2.348 170 Q HA 0.595 4.947 4.340 0.019 0.000 0.265 170 Q C -1.793 174.207 176.000 0.001 0.000 0.998 170 Q CA -0.709 55.171 55.803 0.128 0.000 0.831 170 Q CB 1.632 30.566 28.738 0.327 0.000 1.251 170 Q HN 0.631 nan 8.270 nan 0.000 0.456 171 V N 4.862 124.716 119.914 -0.099 0.000 2.334 171 V HA 0.193 4.324 4.120 0.019 0.000 0.281 171 V C -0.268 175.519 176.094 -0.512 0.000 1.016 171 V CA -0.696 61.396 62.300 -0.346 0.000 0.832 171 V CB 1.033 32.579 31.823 -0.461 0.000 0.999 171 V HN 0.769 nan 8.190 nan 0.000 0.439 172 H N 5.444 124.018 119.070 -0.827 0.000 2.668 172 H HA 0.371 4.938 4.556 0.018 0.000 0.303 172 H C -1.395 173.519 175.328 -0.691 0.000 1.074 172 H CA -0.466 54.943 56.048 -1.066 0.000 1.406 172 H CB 0.549 29.421 29.762 -1.483 0.000 1.442 172 H HN 0.572 nan 8.280 nan 0.000 0.482 173 Y N 3.267 123.289 120.300 -0.463 0.000 2.323 173 Y HA 0.259 4.820 4.550 0.018 0.000 0.331 173 Y C 1.010 176.651 175.900 -0.431 0.000 1.092 173 Y CA 0.194 58.107 58.100 -0.312 0.000 1.150 173 Y CB 2.023 40.435 38.460 -0.079 0.000 1.200 173 Y HN 0.811 nan 8.280 nan 0.000 0.472 174 G N 0.885 109.611 108.800 -0.123 0.000 2.756 174 G HA2 -0.053 3.919 3.960 0.019 0.000 0.203 174 G HA3 -0.053 3.919 3.960 0.019 0.000 0.203 174 G C -0.694 174.253 174.900 0.078 0.000 2.015 174 G CA -0.168 44.897 45.100 -0.059 0.000 0.835 174 G HN 0.594 nan 8.290 nan 0.000 0.648 175 D N 0.713 121.175 120.400 0.104 0.000 2.358 175 D HA 0.158 4.810 4.640 0.019 0.000 0.258 175 D C 1.450 177.841 176.300 0.151 0.000 1.223 175 D CA -0.318 53.748 54.000 0.111 0.000 0.886 175 D CB 0.393 41.248 40.800 0.092 0.000 1.120 175 D HN 0.326 nan 8.370 nan 0.000 0.482 176 I N 0.715 121.372 120.570 0.145 0.000 3.749 176 I HA 0.108 4.289 4.170 0.019 0.000 0.314 176 I C 1.203 177.447 176.117 0.212 0.000 1.267 176 I CA -0.375 61.049 61.300 0.208 0.000 1.169 176 I CB 0.086 38.148 38.000 0.102 0.000 1.009 176 I HN 0.115 nan 8.210 nan 0.000 0.444 177 S N 2.069 117.846 115.700 0.128 0.000 2.368 177 S HA -0.118 4.363 4.470 0.019 0.000 0.225 177 S C 2.293 176.912 174.600 0.033 0.000 1.030 177 S CA 1.504 59.748 58.200 0.073 0.000 0.999 177 S CB -0.297 62.932 63.200 0.049 0.000 0.844 177 S HN 0.728 nan 8.310 nan 0.000 0.459 178 A N 0.434 123.247 122.820 -0.011 0.000 2.131 178 A HA -0.001 4.330 4.320 0.019 0.000 0.220 178 A C 1.213 178.573 177.584 -0.374 0.000 1.158 178 A CA 0.968 52.913 52.037 -0.153 0.000 0.665 178 A CB -0.752 18.137 19.000 -0.185 0.000 0.795 178 A HN 0.506 nan 8.150 nan 0.000 0.460 179 F N -0.553 119.277 119.950 -0.199 0.000 2.696 179 F HA 0.207 4.746 4.527 0.020 0.000 0.296 179 F C 1.855 177.516 175.800 -0.232 0.000 1.181 179 F CA -0.056 57.725 58.000 -0.366 0.000 1.411 179 F CB -0.116 38.722 39.000 -0.270 0.000 1.014 179 F HN 0.116 nan 8.300 nan 0.000 0.512 180 R N 0.669 121.137 120.500 -0.054 0.000 2.152 180 R HA -0.143 4.208 4.340 0.019 0.000 0.232 180 R C 1.413 177.690 176.300 -0.039 0.000 1.117 180 R CA 1.523 57.608 56.100 -0.025 0.000 0.981 180 R CB -0.204 30.086 30.300 -0.017 0.000 0.870 180 R HN 0.356 nan 8.270 nan 0.000 0.451 181 D N -1.366 118.978 120.400 -0.093 0.000 2.328 181 D HA -0.067 4.585 4.640 0.019 0.000 0.221 181 D C 0.068 176.343 176.300 -0.041 0.000 1.072 181 D CA -0.052 53.920 54.000 -0.046 0.000 0.850 181 D CB -0.290 40.519 40.800 0.014 0.000 0.922 181 D HN -0.041 nan 8.370 nan 0.000 0.516 182 N N 1.234 119.898 118.700 -0.060 0.000 2.708 182 N HA -0.237 4.514 4.740 0.019 0.000 0.251 182 N C -0.404 175.147 175.510 0.068 0.000 1.123 182 N CA 0.925 53.982 53.050 0.011 0.000 0.739 182 N CB -2.033 36.462 38.487 0.014 0.000 1.113 182 N HN 0.787 nan 8.380 nan 0.000 0.561 183 H N -0.749 118.410 119.070 0.148 0.000 2.757 183 H HA 0.237 4.804 4.556 0.018 0.000 0.370 183 H C -0.051 175.380 175.328 0.171 0.000 1.172 183 H CA -0.250 55.852 56.048 0.091 0.000 1.426 183 H CB 0.637 30.394 29.762 -0.008 0.000 1.438 183 H HN 0.097 nan 8.280 nan 0.000 0.612 184 K N 1.727 122.297 120.400 0.282 0.000 2.249 184 K HA 0.072 4.404 4.320 0.019 0.000 0.280 184 K C -0.708 176.011 176.600 0.199 0.000 1.033 184 K CA -0.291 56.092 56.287 0.160 0.000 0.946 184 K CB 0.815 33.331 32.500 0.026 0.000 1.005 184 K HN 0.607 nan 8.250 nan 0.000 0.469 185 D N 1.118 121.627 120.400 0.181 0.000 2.192 185 D HA 0.236 4.888 4.640 0.019 0.000 0.246 185 D C -0.739 175.591 176.300 0.051 0.000 1.042 185 D CA -0.589 53.517 54.000 0.177 0.000 0.847 185 D CB 0.949 41.975 40.800 0.378 0.000 1.186 185 D HN 0.436 nan 8.370 nan 0.000 0.461 186 c N 2.668 121.287 118.600 0.032 0.000 2.969 186 c HA 0.366 4.947 4.570 0.019 0.000 0.260 186 c C 0.300 174.383 174.090 -0.011 0.000 1.618 186 c CA -0.365 55.958 56.329 -0.010 0.000 1.774 186 c CB -1.297 41.193 42.510 -0.034 0.000 3.063 186 c HN 0.546 nan 8.230 nan 0.000 0.506 187 S N 1.016 116.730 115.700 0.023 0.000 2.584 187 S HA 0.641 5.123 4.470 0.019 0.000 0.270 187 S C 0.707 175.269 174.600 -0.063 0.000 1.346 187 S CA 0.926 59.106 58.200 -0.034 0.000 1.018 187 S CB 1.012 64.202 63.200 -0.017 0.000 0.899 187 S HN 0.901 nan 8.310 nan 0.000 0.542 188 G N 0.028 108.759 108.800 -0.115 0.000 2.404 188 G HA2 0.359 4.331 3.960 0.019 0.000 0.253 188 G HA3 0.359 4.331 3.960 0.019 0.000 0.253 188 G C -1.948 172.877 174.900 -0.125 0.000 1.253 188 G CA -0.529 44.511 45.100 -0.101 0.000 0.917 188 G HN 0.740 nan 8.290 nan 0.000 0.480 189 V N 0.927 120.781 119.914 -0.099 0.000 2.525 189 V HA 0.652 4.784 4.120 0.019 0.000 0.299 189 V C 0.430 176.450 176.094 -0.123 0.000 1.034 189 V CA -0.367 61.856 62.300 -0.128 0.000 0.863 189 V CB 1.229 32.969 31.823 -0.138 0.000 0.999 189 V HN 0.993 nan 8.190 nan 0.000 0.423 190 S N 3.817 119.443 115.700 -0.124 0.000 2.580 190 S HA 0.634 5.115 4.470 0.019 0.000 0.274 190 S C -0.538 173.972 174.600 -0.150 0.000 1.329 190 S CA -0.232 57.900 58.200 -0.114 0.000 1.036 190 S CB 0.990 64.132 63.200 -0.097 0.000 0.919 190 S HN 0.553 nan 8.310 nan 0.000 0.515 191 V N 4.765 124.576 119.914 -0.171 0.000 2.623 191 V HA 0.298 4.430 4.120 0.019 0.000 0.304 191 V C -0.492 175.463 176.094 -0.232 0.000 1.054 191 V CA -0.800 61.337 62.300 -0.271 0.000 0.882 191 V CB 1.514 33.123 31.823 -0.358 0.000 1.002 191 V HN 1.017 nan 8.190 nan 0.000 0.424 192 H N 4.910 123.759 119.070 -0.369 0.000 2.668 192 H HA 0.673 5.241 4.556 0.019 0.000 0.303 192 H C -0.883 174.235 175.328 -0.350 0.000 1.074 192 H CA -0.367 55.492 56.048 -0.314 0.000 1.406 192 H CB 0.807 30.419 29.762 -0.250 0.000 1.442 192 H HN 0.509 nan 8.280 nan 0.000 0.482 193 L N 3.693 124.859 121.223 -0.094 0.000 2.303 193 L HA 0.514 4.865 4.340 0.019 0.000 0.266 193 L C -0.001 176.775 176.870 -0.156 0.000 1.011 193 L CA -0.531 54.146 54.840 -0.271 0.000 0.818 193 L CB 2.443 44.075 42.059 -0.712 0.000 1.326 193 L HN 0.615 nan 8.230 nan 0.000 0.435 194 T N -0.858 113.658 114.554 -0.063 0.000 2.840 194 T HA 0.390 4.751 4.350 0.019 0.000 0.317 194 T C -0.022 174.795 174.700 0.196 0.000 1.401 194 T CA -0.577 61.559 62.100 0.059 0.000 1.028 194 T CB 1.464 70.357 68.868 0.042 0.000 1.317 194 T HN 0.593 nan 8.240 nan 0.000 0.495 195 R N 1.199 121.818 120.500 0.198 0.000 2.282 195 R HA 0.217 4.569 4.340 0.019 0.000 0.195 195 R C 0.346 176.808 176.300 0.269 0.000 0.909 195 R CA 0.166 56.413 56.100 0.245 0.000 1.039 195 R CB 0.088 30.489 30.300 0.169 0.000 1.015 195 R HN 0.426 nan 8.270 nan 0.000 0.513 196 V N 5.086 125.080 119.914 0.134 0.000 2.450 196 V HA 0.072 4.204 4.120 0.019 0.000 0.281 196 V C -2.145 173.803 176.094 -0.244 0.000 1.019 196 V CA -1.241 61.050 62.300 -0.015 0.000 1.062 196 V CB 0.309 32.093 31.823 -0.066 0.000 0.979 196 V HN -0.024 nan 8.190 nan 0.000 0.477 197 P HA 0.114 nan 4.420 nan 0.000 0.267 197 P C -0.327 176.489 177.300 -0.807 0.000 1.209 197 P CA -0.102 62.467 63.100 -0.885 0.000 0.763 197 P CB 0.361 31.903 31.700 -0.264 0.000 0.816 198 Q N 5.266 124.388 119.800 -1.130 0.000 2.327 198 Q HA 0.116 4.468 4.340 0.019 0.000 0.254 198 Q C -1.241 174.536 176.000 -0.372 0.000 0.952 198 Q CA -1.700 53.753 55.803 -0.583 0.000 0.884 198 Q CB 0.032 28.481 28.738 -0.481 0.000 1.224 198 Q HN 0.396 nan 8.270 nan 0.000 0.422 199 P HA -0.058 nan 4.420 nan 0.000 0.221 199 P C -0.034 177.174 177.300 -0.154 0.000 1.150 199 P CA 1.069 64.052 63.100 -0.194 0.000 0.800 199 P CB 0.539 32.131 31.700 -0.179 0.000 0.787 200 L N 0.099 121.216 121.223 -0.176 0.000 2.386 200 L HA 0.454 4.806 4.340 0.019 0.000 0.271 200 L C -0.043 176.792 176.870 -0.059 0.000 0.993 200 L CA -1.063 53.717 54.840 -0.101 0.000 0.819 200 L CB 2.381 44.278 42.059 -0.270 0.000 1.294 200 L HN -0.255 nan 8.230 nan 0.000 0.414 201 I N 2.409 123.026 120.570 0.079 0.000 2.378 201 I HA 0.430 4.612 4.170 0.019 0.000 0.291 201 I C 0.493 176.673 176.117 0.105 0.000 0.992 201 I CA -0.344 61.013 61.300 0.095 0.000 1.154 201 I CB 1.810 39.905 38.000 0.158 0.000 1.315 201 I HN 0.643 nan 8.210 nan 0.000 0.448 202 A N 5.003 127.753 122.820 -0.117 0.000 2.388 202 A HA 0.749 5.080 4.320 0.019 0.000 0.257 202 A C 0.426 177.856 177.584 -0.256 0.000 1.095 202 A CA -0.008 51.834 52.037 -0.324 0.000 0.791 202 A CB 0.578 18.930 19.000 -1.080 0.000 1.029 202 A HN 0.920 nan 8.150 nan 0.000 0.489 203 G N -0.196 108.327 108.800 -0.461 0.000 2.766 203 G HA2 0.589 4.560 3.960 0.019 0.000 0.288 203 G HA3 0.589 4.560 3.960 0.019 0.000 0.288 203 G C -1.302 173.144 174.900 -0.756 0.000 1.408 203 G CA -0.636 44.152 45.100 -0.520 0.000 0.852 203 G HN 0.738 nan 8.290 nan 0.000 0.487 204 M N 0.376 119.896 119.600 -0.135 0.000 2.259 204 M HA 0.558 5.050 4.480 0.019 0.000 0.304 204 M C -2.077 174.587 176.300 0.607 0.000 1.019 204 M CA -0.929 54.509 55.300 0.230 0.000 0.922 204 M CB 1.888 34.706 32.600 0.363 0.000 1.600 204 M HN 0.473 nan 8.290 nan 0.000 0.433 205 Y N 5.587 126.250 120.300 0.605 0.000 2.491 205 Y HA 0.592 5.153 4.550 0.020 0.000 0.334 205 Y C -1.539 174.562 175.900 0.335 0.000 0.969 205 Y CA -0.948 57.444 58.100 0.487 0.000 1.241 205 Y CB 0.768 39.489 38.460 0.434 0.000 1.105 205 Y HN 0.683 nan 8.280 nan 0.000 0.503 206 L N 7.234 128.549 121.223 0.154 0.000 2.261 206 L HA 0.475 4.827 4.340 0.019 0.000 0.289 206 L C -1.051 175.830 176.870 0.019 0.000 1.059 206 L CA -0.275 54.625 54.840 0.100 0.000 0.816 206 L CB 0.401 42.517 42.059 0.094 0.000 1.191 206 L HN 0.618 nan 8.230 nan 0.000 0.431 207 M N 7.810 127.471 119.600 0.102 0.000 2.209 207 M HA 0.556 5.048 4.480 0.019 0.000 0.355 207 M C -0.340 175.961 176.300 0.000 0.000 1.171 207 M CA -0.174 55.190 55.300 0.108 0.000 1.069 207 M CB 1.443 34.169 32.600 0.210 0.000 1.622 207 M HN 0.738 nan 8.290 nan 0.000 0.459 208 M N 0.425 120.032 119.600 0.012 0.000 2.465 208 M HA 0.615 5.107 4.480 0.019 0.000 0.284 208 M C -1.370 174.947 176.300 0.027 0.000 1.212 208 M CA -0.724 54.576 55.300 0.001 0.000 0.910 208 M CB 2.159 34.741 32.600 -0.029 0.000 1.725 208 M HN 0.400 nan 8.290 nan 0.000 0.477 209 S N 0.870 116.592 115.700 0.037 0.000 2.624 209 S HA 0.565 5.046 4.470 0.019 0.000 0.263 209 S C 0.787 175.394 174.600 0.011 0.000 1.287 209 S CA -0.246 57.973 58.200 0.032 0.000 0.990 209 S CB 1.522 64.751 63.200 0.050 0.000 0.950 209 S HN 0.859 nan 8.310 nan 0.000 0.561 210 V N -1.858 118.058 119.914 0.003 0.000 3.221 210 V HA 0.227 4.359 4.120 0.019 0.000 0.254 210 V C 0.545 176.635 176.094 -0.007 0.000 1.586 210 V CA 0.313 62.612 62.300 -0.002 0.000 1.074 210 V CB -0.168 31.654 31.823 -0.002 0.000 0.912 210 V HN 0.789 nan 8.190 nan 0.000 0.426 211 D N 0.738 121.131 120.400 -0.012 0.000 2.479 211 D HA 0.130 4.782 4.640 0.019 0.000 0.218 211 D C 0.489 176.774 176.300 -0.024 0.000 1.177 211 D CA 0.208 54.197 54.000 -0.018 0.000 0.830 211 D CB -0.114 40.675 40.800 -0.018 0.000 1.014 211 D HN 0.394 nan 8.370 nan 0.000 0.503 212 T N 0.234 114.768 114.554 -0.034 0.000 2.919 212 T HA 0.397 4.759 4.350 0.019 0.000 0.302 212 T C 0.076 174.737 174.700 -0.065 0.000 1.031 212 T CA -0.236 61.829 62.100 -0.058 0.000 1.127 212 T CB 1.955 70.763 68.868 -0.101 0.000 0.952 212 T HN -0.074 nan 8.240 nan 0.000 0.540 213 V N 3.913 123.790 119.914 -0.061 0.000 2.577 213 V HA 0.410 4.542 4.120 0.019 0.000 0.303 213 V C -0.326 175.729 176.094 -0.065 0.000 1.042 213 V CA -0.784 61.487 62.300 -0.047 0.000 0.872 213 V CB 1.753 33.563 31.823 -0.023 0.000 0.998 213 V HN 0.792 nan 8.190 nan 0.000 0.423 214 I N 6.665 127.183 120.570 -0.086 0.000 2.388 214 I HA 0.334 4.516 4.170 0.019 0.000 0.281 214 I C -2.418 173.678 176.117 -0.034 0.000 1.046 214 I CA -1.872 59.384 61.300 -0.074 0.000 1.187 214 I CB 1.555 39.471 38.000 -0.139 0.000 1.351 214 I HN 0.388 nan 8.210 nan 0.000 0.472 215 P HA 0.048 nan 4.420 nan 0.000 0.265 215 P C -2.340 174.959 177.300 -0.001 0.000 1.193 215 P CA -0.842 62.255 63.100 -0.006 0.000 0.765 215 P CB -0.248 31.451 31.700 -0.002 0.000 0.823 216 P HA -0.002 nan 4.420 nan 0.000 0.267 216 P C 0.907 178.211 177.300 0.007 0.000 1.205 216 P CA 0.858 63.959 63.100 0.003 0.000 0.765 216 P CB 0.263 31.964 31.700 0.003 0.000 0.828 217 G N 2.017 110.824 108.800 0.011 0.000 2.189 217 G HA2 -0.293 3.679 3.960 0.019 0.000 0.267 217 G HA3 -0.293 3.679 3.960 0.019 0.000 0.267 217 G C 0.199 175.108 174.900 0.015 0.000 0.975 217 G CA 0.327 45.434 45.100 0.013 0.000 0.644 217 G HN 0.657 nan 8.290 nan 0.000 0.537 218 E N 0.760 120.970 120.200 0.016 0.000 2.351 218 E HA 0.476 4.837 4.350 0.019 0.000 0.266 218 E C 1.591 178.207 176.600 0.027 0.000 1.031 218 E CA 0.130 56.541 56.400 0.019 0.000 0.911 218 E CB 0.358 30.069 29.700 0.018 0.000 0.986 218 E HN 0.369 nan 8.360 nan 0.000 0.446 219 K N 1.966 122.379 120.400 0.022 0.000 2.015 219 K HA -0.109 4.222 4.320 0.019 0.000 0.216 219 K C -0.116 176.504 176.600 0.032 0.000 1.052 219 K CA 1.439 57.739 56.287 0.023 0.000 0.937 219 K CB 0.112 32.621 32.500 0.015 0.000 0.719 219 K HN 0.314 nan 8.250 nan 0.000 0.446 220 V N 0.911 120.845 119.914 0.033 0.000 2.623 220 V HA 0.261 4.393 4.120 0.019 0.000 0.304 220 V C -1.205 174.921 176.094 0.054 0.000 1.054 220 V CA -0.884 61.441 62.300 0.042 0.000 0.882 220 V CB 2.117 33.953 31.823 0.022 0.000 1.002 220 V HN -0.154 nan 8.190 nan 0.000 0.424 221 V N 4.251 124.222 119.914 0.095 0.000 2.443 221 V HA 0.435 4.567 4.120 0.019 0.000 0.293 221 V C -0.178 176.007 176.094 0.152 0.000 1.021 221 V CA -0.797 61.567 62.300 0.108 0.000 0.848 221 V CB 1.768 33.658 31.823 0.112 0.000 0.998 221 V HN 0.896 nan 8.190 nan 0.000 0.424 222 N N 2.677 121.427 118.700 0.083 0.000 2.434 222 N HA 0.640 5.391 4.740 0.019 0.000 0.272 222 N C -0.216 175.333 175.510 0.065 0.000 1.040 222 N CA -0.343 52.741 53.050 0.057 0.000 0.956 222 N CB 1.688 40.175 38.487 0.000 0.000 1.108 222 N HN 0.850 nan 8.380 nan 0.000 0.481 223 A N 2.531 125.416 122.820 0.109 0.000 2.273 223 A HA 0.282 4.614 4.320 0.019 0.000 0.320 223 A C -0.896 176.677 177.584 -0.018 0.000 1.358 223 A CA -0.732 51.362 52.037 0.097 0.000 0.910 223 A CB 0.352 19.530 19.000 0.297 0.000 1.159 223 A HN 0.560 nan 8.150 nan 0.000 0.526 224 D N 1.398 121.698 120.400 -0.167 0.000 2.193 224 D HA 0.682 5.333 4.640 0.019 0.000 0.249 224 D C -0.396 175.807 176.300 -0.162 0.000 1.034 224 D CA 0.295 54.058 54.000 -0.395 0.000 0.902 224 D CB 1.633 41.803 40.800 -1.050 0.000 1.182 224 D HN 0.430 nan 8.370 nan 0.000 0.436 225 I N 0.710 121.297 120.570 0.028 0.000 2.607 225 I HA 0.323 4.504 4.170 0.019 0.000 0.290 225 I C -0.769 175.540 176.117 0.319 0.000 1.129 225 I CA -0.612 60.777 61.300 0.148 0.000 1.042 225 I CB 2.047 40.141 38.000 0.156 0.000 1.242 225 I HN 0.321 nan 8.210 nan 0.000 0.421 226 S N 4.147 119.998 115.700 0.251 0.000 2.543 226 S HA 0.803 5.285 4.470 0.019 0.000 0.271 226 S C -1.263 173.430 174.600 0.155 0.000 1.148 226 S CA -0.630 57.720 58.200 0.250 0.000 0.914 226 S CB 1.788 65.199 63.200 0.352 0.000 1.096 226 S HN 0.665 nan 8.310 nan 0.000 0.471 227 c N 1.785 120.461 118.600 0.126 0.000 2.985 227 c HA 0.598 5.179 4.570 0.019 0.000 0.314 227 c C -0.553 173.568 174.090 0.051 0.000 1.215 227 c CA -0.533 55.859 56.329 0.105 0.000 1.414 227 c CB 2.016 44.637 42.510 0.185 0.000 1.842 227 c HN 1.041 nan 8.230 nan 0.000 0.477 228 Q N 1.144 120.950 119.800 0.009 0.000 2.279 228 Q HA 0.340 4.692 4.340 0.019 0.000 0.256 228 Q C -1.309 174.650 176.000 -0.068 0.000 0.937 228 Q CA -0.195 55.581 55.803 -0.045 0.000 0.933 228 Q CB 0.717 29.410 28.738 -0.076 0.000 1.189 228 Q HN 0.738 nan 8.270 nan 0.000 0.417 229 Y N 3.614 123.786 120.300 -0.213 0.000 2.436 229 Y HA 0.106 4.668 4.550 0.019 0.000 0.336 229 Y C 0.228 175.839 175.900 -0.482 0.000 1.049 229 Y CA 0.590 58.542 58.100 -0.247 0.000 1.294 229 Y CB 0.764 39.078 38.460 -0.242 0.000 1.179 229 Y HN 0.651 nan 8.280 nan 0.000 0.520 230 K N 4.900 124.793 120.400 -0.845 0.000 2.387 230 K HA 0.226 4.557 4.320 0.019 0.000 0.203 230 K C -0.372 175.842 176.600 -0.644 0.000 1.030 230 K CA -0.069 55.620 56.287 -0.997 0.000 1.099 230 K CB 0.394 32.521 32.500 -0.621 0.000 0.863 230 K HN 0.607 nan 8.250 nan 0.000 0.529 231 M N -0.396 118.740 119.600 -0.774 0.000 2.686 231 M HA 0.261 4.752 4.480 0.019 0.000 0.262 231 M C 0.267 176.632 176.300 0.109 0.000 1.139 231 M CA -0.814 54.329 55.300 -0.261 0.000 0.928 231 M CB -0.196 32.250 32.600 -0.257 0.000 1.482 231 M HN -0.160 nan 8.290 nan 0.000 0.545 232 Y N 1.340 121.709 120.300 0.115 0.000 2.459 232 Y HA 0.073 4.635 4.550 0.019 0.000 0.349 232 Y C -1.470 174.537 175.900 0.178 0.000 1.266 232 Y CA -0.694 57.452 58.100 0.076 0.000 1.483 232 Y CB -0.545 37.873 38.460 -0.070 0.000 1.362 232 Y HN 0.320 nan 8.280 nan 0.000 0.628 233 P HA -0.084 nan 4.420 nan 0.000 0.264 233 P C -0.667 176.666 177.300 0.055 0.000 1.183 233 P CA 0.359 63.505 63.100 0.077 0.000 0.763 233 P CB 0.365 32.105 31.700 0.066 0.000 0.807 234 M N 3.578 123.069 119.600 -0.182 0.000 2.528 234 M HA 0.423 4.915 4.480 0.019 0.000 0.321 234 M C -1.400 174.684 176.300 -0.359 0.000 1.153 234 M CA -0.563 54.612 55.300 -0.209 0.000 0.951 234 M CB 1.782 34.151 32.600 -0.385 0.000 1.705 234 M HN 0.228 nan 8.290 nan 0.000 0.451 235 H N 2.385 121.241 119.070 -0.358 0.000 2.595 235 H HA 0.474 5.042 4.556 0.019 0.000 0.313 235 H C -0.862 174.415 175.328 -0.084 0.000 1.023 235 H CA -0.359 55.479 56.048 -0.349 0.000 1.218 235 H CB 1.531 30.896 29.762 -0.662 0.000 1.403 235 H HN 0.529 nan 8.280 nan 0.000 0.477 236 V N 5.517 125.498 119.914 0.111 0.000 2.521 236 V HA -0.049 4.082 4.120 0.019 0.000 0.286 236 V C 0.628 176.915 176.094 0.322 0.000 1.034 236 V CA 0.526 62.948 62.300 0.202 0.000 1.045 236 V CB -0.364 31.516 31.823 0.095 0.000 0.974 236 V HN 0.879 nan 8.190 nan 0.000 0.480 237 F N 2.039 122.127 119.950 0.229 0.000 2.831 237 F HA 0.863 5.401 4.527 0.019 0.000 0.334 237 F C 0.376 176.310 175.800 0.223 0.000 1.071 237 F CA 0.073 58.211 58.000 0.229 0.000 1.172 237 F CB 0.257 39.414 39.000 0.262 0.000 1.054 237 F HN 0.491 nan 8.300 nan 0.000 0.572 238 A N 0.685 123.400 122.820 -0.175 0.000 2.612 238 A HA 0.681 5.013 4.320 0.019 0.000 0.293 238 A C -2.085 175.675 177.584 0.294 0.000 1.075 238 A CA -0.632 51.428 52.037 0.038 0.000 0.680 238 A CB 0.871 19.785 19.000 -0.143 0.000 1.279 238 A HN 0.544 nan 8.150 nan 0.000 0.411 239 Y N -0.601 119.884 120.300 0.309 0.000 2.524 239 Y HA 0.874 5.436 4.550 0.019 0.000 0.347 239 Y C -0.630 175.426 175.900 0.260 0.000 1.005 239 Y CA -1.101 57.207 58.100 0.347 0.000 1.025 239 Y CB 1.459 40.029 38.460 0.184 0.000 1.275 239 Y HN 0.856 nan 8.280 nan 0.000 0.460 240 R N 2.918 123.432 120.500 0.023 0.000 2.621 240 R HA 0.753 5.104 4.340 0.019 0.000 0.292 240 R C -1.461 174.925 176.300 0.143 0.000 0.969 240 R CA -0.996 54.919 56.100 -0.307 0.000 0.887 240 R CB 2.061 31.654 30.300 -1.179 0.000 1.180 240 R HN 0.943 nan 8.270 nan 0.000 0.450 241 V N 0.928 120.934 119.914 0.153 0.000 2.713 241 V HA 0.612 4.743 4.120 0.019 0.000 0.307 241 V C -1.137 175.092 176.094 0.225 0.000 1.052 241 V CA -0.550 61.865 62.300 0.191 0.000 0.967 241 V CB 1.540 33.451 31.823 0.146 0.000 1.019 241 V HN 0.985 nan 8.190 nan 0.000 0.459 242 H N 2.025 121.161 119.070 0.110 0.000 3.096 242 H HA 0.674 5.242 4.556 0.020 0.000 0.335 242 H C -0.361 175.023 175.328 0.094 0.000 0.990 242 H CA 0.558 56.679 56.048 0.122 0.000 1.393 242 H CB 1.562 31.459 29.762 0.225 0.000 1.742 242 H HN 1.279 nan 8.280 nan 0.000 0.501 243 T N 0.823 115.186 114.554 -0.319 0.000 2.807 243 T HA 0.477 4.838 4.350 0.019 0.000 0.277 243 T C -0.061 174.462 174.700 -0.294 0.000 1.006 243 T CA -0.749 61.214 62.100 -0.229 0.000 1.006 243 T CB 1.614 70.501 68.868 0.031 0.000 1.274 243 T HN 0.683 nan 8.240 nan 0.000 0.569 244 H N -1.291 117.676 119.070 -0.172 0.000 2.885 244 H HA 0.369 4.936 4.556 0.019 0.000 0.263 244 H C 1.116 176.413 175.328 -0.051 0.000 1.564 244 H CA -0.774 55.152 56.048 -0.204 0.000 1.632 244 H CB 0.484 30.125 29.762 -0.202 0.000 1.650 244 H HN 0.812 nan 8.280 nan 0.000 0.928 245 H N -0.281 118.871 119.070 0.136 0.000 2.518 245 H HA -0.082 4.486 4.556 0.019 0.000 0.292 245 H C 1.533 176.917 175.328 0.093 0.000 1.068 245 H CA 0.563 56.658 56.048 0.079 0.000 1.275 245 H CB 0.132 29.921 29.762 0.045 0.000 1.375 245 H HN 0.259 nan 8.280 nan 0.000 0.563 246 L N -0.174 121.195 121.223 0.244 0.000 2.529 246 L HA 0.137 4.489 4.340 0.019 0.000 0.223 246 L C 1.525 178.584 176.870 0.315 0.000 1.113 246 L CA -0.333 54.656 54.840 0.248 0.000 0.861 246 L CB 0.186 42.375 42.059 0.216 0.000 1.012 246 L HN 0.164 nan 8.230 nan 0.000 0.461 247 G N -0.286 108.675 108.800 0.269 0.000 2.491 247 G HA2 0.146 4.118 3.960 0.019 0.000 0.242 247 G HA3 0.146 4.118 3.960 0.019 0.000 0.242 247 G C 0.559 175.419 174.900 -0.067 0.000 1.266 247 G CA -0.209 44.854 45.100 -0.061 0.000 0.844 247 G HN -0.030 nan 8.290 nan 0.000 0.571 248 K N -0.092 120.215 120.400 -0.156 0.000 2.403 248 K HA 0.284 4.616 4.320 0.019 0.000 0.199 248 K C 0.097 176.642 176.600 -0.092 0.000 1.199 248 K CA 0.131 56.368 56.287 -0.083 0.000 0.924 248 K CB 0.907 33.370 32.500 -0.061 0.000 1.137 248 K HN 0.345 nan 8.250 nan 0.000 0.510 249 V N 0.664 120.493 119.914 -0.142 0.000 3.147 249 V HA 0.464 4.596 4.120 0.019 0.000 0.299 249 V C -1.931 174.077 176.094 -0.144 0.000 1.302 249 V CA -0.797 61.437 62.300 -0.111 0.000 1.015 249 V CB 2.531 34.309 31.823 -0.076 0.000 1.086 249 V HN -0.169 nan 8.190 nan 0.000 0.437 250 V N 3.764 123.622 119.914 -0.093 0.000 2.686 250 V HA 0.784 4.915 4.120 0.019 0.000 0.306 250 V C -0.525 175.535 176.094 -0.056 0.000 1.065 250 V CA -0.340 61.916 62.300 -0.073 0.000 0.894 250 V CB 2.239 34.035 31.823 -0.046 0.000 1.004 250 V HN 0.947 nan 8.190 nan 0.000 0.424 251 S N 2.194 117.877 115.700 -0.028 0.000 2.547 251 S HA 0.844 5.326 4.470 0.019 0.000 0.281 251 S C -0.029 174.533 174.600 -0.062 0.000 1.118 251 S CA -0.619 57.520 58.200 -0.102 0.000 0.947 251 S CB 2.077 65.273 63.200 -0.008 0.000 1.053 251 S HN 1.155 nan 8.310 nan 0.000 0.482 252 G N 1.355 109.996 108.800 -0.265 0.000 2.513 252 G HA2 0.709 4.680 3.960 0.019 0.000 0.317 252 G HA3 0.709 4.680 3.960 0.019 0.000 0.317 252 G C -1.773 172.930 174.900 -0.330 0.000 1.277 252 G CA -0.444 44.578 45.100 -0.130 0.000 0.955 252 G HN 0.499 nan 8.290 nan 0.000 0.484 253 Y N -0.093 120.230 120.300 0.039 0.000 2.602 253 Y HA 0.637 5.199 4.550 0.019 0.000 0.342 253 Y C 0.398 176.232 175.900 -0.110 0.000 1.029 253 Y CA -1.088 57.024 58.100 0.019 0.000 1.080 253 Y CB 2.254 40.846 38.460 0.221 0.000 1.284 253 Y HN 0.488 nan 8.280 nan 0.000 0.485 254 R N 1.418 121.938 120.500 0.034 0.000 2.295 254 R HA 0.687 5.038 4.340 0.019 0.000 0.324 254 R C -2.001 174.172 176.300 -0.212 0.000 0.968 254 R CA -0.490 55.531 56.100 -0.131 0.000 0.837 254 R CB 0.954 31.162 30.300 -0.154 0.000 1.133 254 R HN 0.574 nan 8.270 nan 0.000 0.450 255 V N 5.466 125.153 119.914 -0.379 0.000 2.394 255 V HA 0.507 4.639 4.120 0.019 0.000 0.282 255 V C -0.009 175.891 176.094 -0.322 0.000 1.031 255 V CA -0.596 61.394 62.300 -0.516 0.000 0.881 255 V CB 1.425 32.711 31.823 -0.895 0.000 0.982 255 V HN 0.731 nan 8.190 nan 0.000 0.451 256 R N 3.867 124.218 120.500 -0.248 0.000 2.564 256 R HA 0.355 4.706 4.340 0.019 0.000 0.284 256 R C 0.241 176.463 176.300 -0.131 0.000 1.031 256 R CA -0.529 55.473 56.100 -0.164 0.000 0.904 256 R CB 1.043 31.267 30.300 -0.128 0.000 1.199 256 R HN 0.843 nan 8.270 nan 0.000 0.443 257 N N 2.348 120.986 118.700 -0.102 0.000 2.696 257 N HA -0.245 4.506 4.740 0.019 0.000 0.249 257 N C 0.357 175.819 175.510 -0.081 0.000 1.090 257 N CA 1.530 54.535 53.050 -0.075 0.000 0.716 257 N CB -0.502 37.954 38.487 -0.053 0.000 1.020 257 N HN 1.081 nan 8.380 nan 0.000 0.548 258 G N -0.593 108.130 108.800 -0.129 0.000 2.159 258 G HA2 -0.313 3.658 3.960 0.019 0.000 0.256 258 G HA3 -0.313 3.658 3.960 0.019 0.000 0.256 258 G C -0.177 174.650 174.900 -0.121 0.000 0.977 258 G CA 0.523 45.545 45.100 -0.130 0.000 0.652 258 G HN 0.533 nan 8.290 nan 0.000 0.531 259 Q N -1.005 118.711 119.800 -0.141 0.000 2.316 259 Q HA 0.508 4.860 4.340 0.019 0.000 0.264 259 Q C -0.841 175.102 176.000 -0.095 0.000 0.987 259 Q CA -0.927 54.850 55.803 -0.043 0.000 0.852 259 Q CB 1.199 29.933 28.738 -0.006 0.000 1.287 259 Q HN 0.327 nan 8.270 nan 0.000 0.448 260 W N 2.165 123.388 121.300 -0.128 0.000 2.387 260 W HA 0.236 4.907 4.660 0.019 0.000 0.310 260 W C -0.092 176.436 176.519 0.015 0.000 1.181 260 W CA -0.211 57.051 57.345 -0.139 0.000 1.333 260 W CB 0.901 30.125 29.460 -0.394 0.000 1.286 260 W HN 0.302 nan 8.180 nan 0.000 0.455 261 T N 5.184 119.873 114.554 0.225 0.000 2.743 261 T HA 0.249 4.611 4.350 0.019 0.000 0.292 261 T C -0.468 174.382 174.700 0.249 0.000 0.972 261 T CA -0.674 61.537 62.100 0.184 0.000 0.967 261 T CB 0.601 69.496 68.868 0.046 0.000 0.926 261 T HN 0.185 nan 8.240 nan 0.000 0.459 262 L N 5.164 126.508 121.223 0.202 0.000 2.477 262 L HA 0.303 4.655 4.340 0.019 0.000 0.272 262 L C 0.724 177.497 176.870 -0.161 0.000 1.157 262 L CA 0.447 55.230 54.840 -0.095 0.000 0.889 262 L CB -0.183 41.819 42.059 -0.095 0.000 1.158 262 L HN 0.700 nan 8.230 nan 0.000 0.473 263 I N 3.658 124.051 120.570 -0.295 0.000 2.385 263 I HA 0.279 4.460 4.170 0.019 0.000 0.244 263 I C 1.146 177.008 176.117 -0.426 0.000 1.089 263 I CA 0.824 61.980 61.300 -0.241 0.000 1.410 263 I CB -0.212 37.674 38.000 -0.190 0.000 1.117 263 I HN 0.770 nan 8.210 nan 0.000 0.429 264 G N 0.328 108.720 108.800 -0.680 0.000 2.703 264 G HA2 0.644 4.615 3.960 0.019 0.000 0.294 264 G HA3 0.644 4.615 3.960 0.019 0.000 0.294 264 G C -1.509 172.916 174.900 -0.792 0.000 1.451 264 G CA -0.531 43.840 45.100 -1.214 0.000 0.869 264 G HN 0.016 nan 8.290 nan 0.000 0.516 265 R N 0.577 120.744 120.500 -0.555 0.000 2.518 265 R HA 0.572 4.923 4.340 0.019 0.000 0.287 265 R C -1.610 174.648 176.300 -0.070 0.000 1.135 265 R CA -0.613 55.345 56.100 -0.237 0.000 0.967 265 R CB 1.958 32.139 30.300 -0.198 0.000 1.212 265 R HN 0.565 nan 8.270 nan 0.000 0.422 266 Q N 2.029 121.821 119.800 -0.013 0.000 2.416 266 Q HA 0.341 4.692 4.340 0.019 0.000 0.281 266 Q C -1.550 174.423 176.000 -0.044 0.000 1.067 266 Q CA -0.817 54.970 55.803 -0.028 0.000 0.809 266 Q CB 1.806 30.553 28.738 0.014 0.000 1.418 266 Q HN 0.542 nan 8.270 nan 0.000 0.411 267 N N 3.133 121.796 118.700 -0.062 0.000 2.452 267 N HA 0.173 4.924 4.740 0.019 0.000 0.266 267 N C -1.929 173.570 175.510 -0.018 0.000 1.175 267 N CA -1.401 51.625 53.050 -0.040 0.000 0.945 267 N CB 1.085 39.553 38.487 -0.033 0.000 1.063 267 N HN 0.429 nan 8.380 nan 0.000 0.472 268 P HA -0.017 nan 4.420 nan 0.000 0.241 268 P C 0.389 177.712 177.300 0.040 0.000 1.191 268 P CA 0.674 63.779 63.100 0.009 0.000 0.771 268 P CB 0.599 32.283 31.700 -0.027 0.000 0.929 269 Q N -0.392 119.435 119.800 0.045 0.000 2.389 269 Q HA 0.135 4.487 4.340 0.019 0.000 0.204 269 Q C 1.261 177.314 176.000 0.088 0.000 0.944 269 Q CA 0.200 56.052 55.803 0.080 0.000 0.908 269 Q CB -0.399 28.381 28.738 0.070 0.000 1.002 269 Q HN 0.381 nan 8.270 nan 0.000 0.493 270 L N 2.797 124.058 121.223 0.063 0.000 2.472 270 L HA 0.119 4.471 4.340 0.019 0.000 0.260 270 L C -1.793 175.138 176.870 0.102 0.000 1.209 270 L CA -1.715 53.167 54.840 0.070 0.000 0.817 270 L CB -0.255 41.829 42.059 0.042 0.000 1.106 270 L HN -0.024 nan 8.230 nan 0.000 0.479 271 P HA -0.068 nan 4.420 nan 0.000 0.262 271 P C -1.182 176.153 177.300 0.058 0.000 1.182 271 P CA 0.246 63.377 63.100 0.053 0.000 0.761 271 P CB 0.299 31.953 31.700 -0.078 0.000 0.795 272 Q N 1.432 121.233 119.800 0.001 0.000 3.207 272 Q HA 0.399 4.750 4.340 0.019 0.000 0.335 272 Q C 0.522 176.383 176.000 -0.230 0.000 1.374 272 Q CA -0.508 55.273 55.803 -0.038 0.000 1.023 272 Q CB 0.294 29.028 28.738 -0.008 0.000 1.576 272 Q HN 0.504 nan 8.270 nan 0.000 0.515 273 A N 0.386 123.009 122.820 -0.329 0.000 2.280 273 A HA 0.402 4.733 4.320 0.019 0.000 0.268 273 A C -0.534 176.699 177.584 -0.585 0.000 1.111 273 A CA -0.374 51.331 52.037 -0.554 0.000 0.814 273 A CB 0.351 18.876 19.000 -0.791 0.000 1.093 273 A HN 0.441 nan 8.150 nan 0.000 0.498 274 F N 0.417 120.090 119.950 -0.461 0.000 2.444 274 F HA 0.355 4.894 4.527 0.018 0.000 0.360 274 F C -0.275 175.234 175.800 -0.484 0.000 1.106 274 F CA 0.905 58.687 58.000 -0.363 0.000 1.170 274 F CB 0.203 39.048 39.000 -0.258 0.000 1.113 274 F HN 0.360 nan 8.300 nan 0.000 0.521 275 Y N 4.818 124.925 120.300 -0.322 0.000 2.352 275 Y HA 0.338 4.899 4.550 0.020 0.000 0.326 275 Y C -1.866 173.940 175.900 -0.155 0.000 1.166 275 Y CA -2.648 55.241 58.100 -0.352 0.000 1.182 275 Y CB 0.628 38.693 38.460 -0.657 0.000 1.216 275 Y HN 0.391 nan 8.280 nan 0.000 0.474 276 P HA 0.007 nan 4.420 nan 0.000 0.271 276 P C -0.617 176.859 177.300 0.293 0.000 1.216 276 P CA -0.013 63.211 63.100 0.206 0.000 0.776 276 P CB 1.079 32.878 31.700 0.164 0.000 0.881 277 V N 4.739 124.833 119.914 0.299 0.000 2.470 277 V HA -0.027 4.104 4.120 0.019 0.000 0.276 277 V C 2.071 178.260 176.094 0.158 0.000 1.040 277 V CA 0.033 62.493 62.300 0.267 0.000 1.008 277 V CB 0.424 32.393 31.823 0.245 0.000 0.990 277 V HN 0.699 nan 8.190 nan 0.000 0.477 278 E N 5.709 125.957 120.200 0.081 0.000 2.012 278 E HA -0.225 4.136 4.350 0.019 0.000 0.211 278 E C 0.243 176.715 176.600 -0.214 0.000 1.029 278 E CA 1.667 57.998 56.400 -0.114 0.000 0.867 278 E CB -0.458 29.127 29.700 -0.191 0.000 0.790 278 E HN 0.801 nan 8.360 nan 0.000 0.482 279 H N 1.906 121.030 119.070 0.091 0.000 2.488 279 H HA 0.496 5.064 4.556 0.019 0.000 0.322 279 H C -2.176 173.216 175.328 0.107 0.000 1.078 279 H CA -2.366 53.736 56.048 0.090 0.000 1.260 279 H CB 0.916 30.718 29.762 0.065 0.000 1.425 279 H HN 0.168 nan 8.280 nan 0.000 0.471 280 P HA 0.031 nan 4.420 nan 0.000 0.269 280 P C -0.685 176.728 177.300 0.188 0.000 1.209 280 P CA -0.205 63.036 63.100 0.236 0.000 0.776 280 P CB 0.792 32.658 31.700 0.277 0.000 0.876 281 V N 3.191 123.182 119.914 0.128 0.000 2.483 281 V HA 0.224 4.355 4.120 0.019 0.000 0.297 281 V C -0.368 175.632 176.094 -0.157 0.000 1.027 281 V CA -0.741 61.561 62.300 0.003 0.000 0.855 281 V CB 1.672 33.485 31.823 -0.017 0.000 0.995 281 V HN 0.614 nan 8.190 nan 0.000 0.424 282 D N 4.842 125.073 120.400 -0.281 0.000 2.264 282 D HA 0.365 5.016 4.640 0.019 0.000 0.250 282 D C -0.395 175.648 176.300 -0.427 0.000 1.113 282 D CA -0.279 53.377 54.000 -0.573 0.000 0.871 282 D CB 2.050 42.487 40.800 -0.605 0.000 1.167 282 D HN 0.178 nan 8.370 nan 0.000 0.447 283 V N 2.533 122.124 119.914 -0.537 0.000 2.459 283 V HA 0.485 4.617 4.120 0.019 0.000 0.295 283 V C 0.296 175.956 176.094 -0.723 0.000 1.029 283 V CA -0.378 61.535 62.300 -0.644 0.000 0.874 283 V CB 1.666 32.988 31.823 -0.835 0.000 0.985 283 V HN 0.724 nan 8.190 nan 0.000 0.438 284 T N 3.992 118.275 114.554 -0.452 0.000 2.906 284 T HA 0.450 4.812 4.350 0.019 0.000 0.295 284 T C -0.546 174.201 174.700 0.078 0.000 1.061 284 T CA -0.440 61.573 62.100 -0.144 0.000 1.000 284 T CB 1.421 70.237 68.868 -0.087 0.000 1.103 284 T HN 0.394 nan 8.240 nan 0.000 0.486 285 F N 2.571 122.574 119.950 0.087 0.000 2.548 285 F HA 0.289 4.828 4.527 0.019 0.000 0.403 285 F C 1.442 177.243 175.800 0.003 0.000 1.004 285 F CA 2.017 60.059 58.000 0.070 0.000 1.177 285 F CB -0.377 38.595 39.000 -0.046 0.000 0.974 285 F HN 0.872 nan 8.300 nan 0.000 0.541 286 G N 3.408 112.285 108.800 0.128 0.000 2.376 286 G HA2 -0.225 3.746 3.960 0.019 0.000 0.208 286 G HA3 -0.225 3.746 3.960 0.019 0.000 0.208 286 G C 0.013 174.900 174.900 -0.022 0.000 1.032 286 G CA -0.135 45.022 45.100 0.094 0.000 0.641 286 G HN 0.590 nan 8.290 nan 0.000 0.503 287 D N 0.788 121.158 120.400 -0.050 0.000 2.368 287 D HA 0.511 5.163 4.640 0.019 0.000 0.240 287 D C 0.492 176.720 176.300 -0.120 0.000 1.169 287 D CA 0.438 54.365 54.000 -0.121 0.000 0.906 287 D CB 1.092 41.776 40.800 -0.193 0.000 1.187 287 D HN 0.360 nan 8.370 nan 0.000 0.435 288 I N 1.080 121.545 120.570 -0.176 0.000 2.406 288 I HA 0.210 4.391 4.170 0.019 0.000 0.290 288 I C -0.286 175.710 176.117 -0.202 0.000 0.999 288 I CA -0.597 60.602 61.300 -0.168 0.000 1.124 288 I CB 1.405 39.283 38.000 -0.203 0.000 1.289 288 I HN 0.007 nan 8.210 nan 0.000 0.441 289 L N 6.177 127.324 121.223 -0.127 0.000 2.276 289 L HA 0.761 5.113 4.340 0.019 0.000 0.286 289 L C -0.006 176.856 176.870 -0.014 0.000 1.061 289 L CA -0.225 54.546 54.840 -0.115 0.000 0.807 289 L CB 1.270 43.226 42.059 -0.171 0.000 1.177 289 L HN 0.713 nan 8.230 nan 0.000 0.429 290 A N 3.361 126.188 122.820 0.011 0.000 2.381 290 A HA 0.907 5.239 4.320 0.019 0.000 0.299 290 A C -0.941 176.844 177.584 0.335 0.000 1.049 290 A CA -0.391 51.737 52.037 0.152 0.000 0.715 290 A CB 1.649 20.523 19.000 -0.209 0.000 1.222 290 A HN 0.714 nan 8.150 nan 0.000 0.428 291 A N 2.046 125.126 122.820 0.434 0.000 2.435 291 A HA 0.900 5.232 4.320 0.019 0.000 0.304 291 A C -0.373 177.466 177.584 0.425 0.000 1.064 291 A CA -0.683 51.573 52.037 0.365 0.000 0.727 291 A CB 1.342 20.469 19.000 0.212 0.000 1.284 291 A HN 1.094 nan 8.150 nan 0.000 0.415 292 R N 1.332 122.031 120.500 0.331 0.000 2.575 292 R HA 0.603 4.955 4.340 0.019 0.000 0.293 292 R C -1.669 174.660 176.300 0.048 0.000 0.983 292 R CA -0.325 55.900 56.100 0.208 0.000 0.887 292 R CB 1.323 31.784 30.300 0.269 0.000 1.184 292 R HN 0.744 nan 8.270 nan 0.000 0.445 293 c N 3.953 122.525 118.600 -0.048 0.000 2.319 293 c HA 0.454 5.035 4.570 0.019 0.000 0.335 293 c C 0.057 173.916 174.090 -0.385 0.000 1.274 293 c CA -0.729 55.425 56.329 -0.291 0.000 1.806 293 c CB 0.983 43.207 42.510 -0.477 0.000 2.329 293 c HN 0.522 nan 8.230 nan 0.000 0.524 294 V N 4.317 123.990 119.914 -0.402 0.000 2.406 294 V HA 0.422 4.554 4.120 0.019 0.000 0.272 294 V C -0.295 175.526 176.094 -0.456 0.000 1.043 294 V CA 0.093 62.218 62.300 -0.290 0.000 0.915 294 V CB 0.285 32.026 31.823 -0.136 0.000 0.988 294 V HN 0.670 nan 8.190 nan 0.000 0.466 295 F N 2.201 122.146 119.950 -0.009 0.000 2.523 295 F HA 0.673 5.211 4.527 0.019 0.000 0.329 295 F C 0.565 176.362 175.800 -0.005 0.000 1.061 295 F CA -0.521 57.474 58.000 -0.010 0.000 0.967 295 F CB 2.117 41.106 39.000 -0.019 0.000 1.218 295 F HN 0.379 nan 8.300 nan 0.000 0.480 296 T N -0.596 114.090 114.554 0.219 0.000 2.932 296 T HA 0.569 4.930 4.350 0.019 0.000 0.289 296 T C 0.655 175.415 174.700 0.099 0.000 1.039 296 T CA -0.192 61.980 62.100 0.121 0.000 1.024 296 T CB 1.484 70.398 68.868 0.076 0.000 1.090 296 T HN 0.739 nan 8.240 nan 0.000 0.496 297 G N 1.045 109.880 108.800 0.059 0.000 3.044 297 G HA2 0.212 4.183 3.960 0.019 0.000 0.223 297 G HA3 0.212 4.183 3.960 0.019 0.000 0.223 297 G C 0.121 175.039 174.900 0.029 0.000 1.123 297 G CA -0.187 44.933 45.100 0.034 0.000 0.765 297 G HN 0.704 nan 8.290 nan 0.000 0.546 298 E N 0.129 120.349 120.200 0.033 0.000 2.376 298 E HA 0.401 4.762 4.350 0.019 0.000 0.266 298 E C 1.222 177.837 176.600 0.025 0.000 1.009 298 E CA 0.694 57.108 56.400 0.025 0.000 0.902 298 E CB 0.772 30.485 29.700 0.022 0.000 0.972 298 E HN 0.238 nan 8.360 nan 0.000 0.439 299 G N 3.121 111.932 108.800 0.018 0.000 2.254 299 G HA2 -0.207 3.764 3.960 0.019 0.000 0.225 299 G HA3 -0.207 3.764 3.960 0.019 0.000 0.225 299 G C 0.140 175.049 174.900 0.016 0.000 1.003 299 G CA -0.504 44.606 45.100 0.016 0.000 0.622 299 G HN 0.348 nan 8.290 nan 0.000 0.507 300 R N 0.509 121.019 120.500 0.016 0.000 2.407 300 R HA 0.663 5.015 4.340 0.019 0.000 0.303 300 R C 0.899 177.204 176.300 0.008 0.000 0.981 300 R CA 0.104 56.210 56.100 0.011 0.000 0.905 300 R CB 1.129 31.434 30.300 0.008 0.000 1.099 300 R HN 0.146 nan 8.270 nan 0.000 0.459 301 T N 0.804 115.361 114.554 0.006 0.000 3.051 301 T HA 0.110 4.471 4.350 0.019 0.000 0.255 301 T C -0.067 174.635 174.700 0.004 0.000 1.085 301 T CA 0.984 63.087 62.100 0.005 0.000 1.109 301 T CB 0.417 69.288 68.868 0.005 0.000 0.921 301 T HN 0.492 nan 8.240 nan 0.000 0.488 302 E N 0.020 120.223 120.200 0.004 0.000 2.392 302 E HA 0.676 5.038 4.350 0.019 0.000 0.269 302 E C -0.956 175.647 176.600 0.004 0.000 0.924 302 E CA -1.044 55.360 56.400 0.006 0.000 0.784 302 E CB 2.027 31.733 29.700 0.009 0.000 1.292 302 E HN 0.243 nan 8.360 nan 0.000 0.447 303 A N 0.865 123.691 122.820 0.010 0.000 2.483 303 A HA 0.329 4.661 4.320 0.019 0.000 0.238 303 A C -0.236 177.357 177.584 0.015 0.000 1.070 303 A CA 0.222 52.265 52.037 0.009 0.000 0.770 303 A CB 0.135 19.144 19.000 0.014 0.000 1.008 303 A HN 0.446 nan 8.150 nan 0.000 0.497 304 T N 2.106 116.647 114.554 -0.021 0.000 2.812 304 T HA 0.611 4.973 4.350 0.019 0.000 0.282 304 T C -0.325 174.322 174.700 -0.090 0.000 0.990 304 T CA -0.317 61.732 62.100 -0.085 0.000 0.960 304 T CB 0.990 69.778 68.868 -0.132 0.000 0.948 304 T HN 0.933 nan 8.240 nan 0.000 0.438 305 H N 0.745 119.743 119.070 -0.119 0.000 2.858 305 H HA 0.731 5.298 4.556 0.019 0.000 0.318 305 H C -0.462 174.775 175.328 -0.151 0.000 1.419 305 H CA -1.465 54.504 56.048 -0.131 0.000 1.373 305 H CB 0.604 30.314 29.762 -0.087 0.000 1.915 305 H HN 0.303 nan 8.280 nan 0.000 0.704 306 I N 1.263 121.829 120.570 -0.006 0.000 2.496 306 I HA 0.468 4.649 4.170 0.019 0.000 0.285 306 I C 0.874 176.989 176.117 -0.003 0.000 1.080 306 I CA 0.656 61.909 61.300 -0.078 0.000 1.404 306 I CB 0.176 38.151 38.000 -0.041 0.000 1.403 306 I HN 0.938 nan 8.210 nan 0.000 0.539 307 G N 3.322 112.062 108.800 -0.099 0.000 2.550 307 G HA2 0.443 4.414 3.960 0.019 0.000 0.293 307 G HA3 0.443 4.414 3.960 0.019 0.000 0.293 307 G C 0.340 175.250 174.900 0.017 0.000 1.402 307 G CA -0.101 44.981 45.100 -0.029 0.000 0.784 307 G HN 0.630 nan 8.290 nan 0.000 0.482 308 G N -1.073 107.752 108.800 0.042 0.000 2.494 308 G HA2 0.322 4.294 3.960 0.019 0.000 0.216 308 G HA3 0.322 4.294 3.960 0.019 0.000 0.216 308 G C 1.129 176.070 174.900 0.069 0.000 1.140 308 G CA 1.891 47.031 45.100 0.067 0.000 0.801 308 G HN 1.248 nan 8.290 nan 0.000 0.536 309 T N -1.670 112.895 114.554 0.018 0.000 2.847 309 T HA 0.372 4.734 4.350 0.019 0.000 0.279 309 T C 1.915 176.556 174.700 -0.099 0.000 0.984 309 T CA 0.665 62.729 62.100 -0.061 0.000 0.988 309 T CB 1.587 70.418 68.868 -0.061 0.000 1.040 309 T HN 0.198 nan 8.240 nan 0.000 0.528 310 S N 0.263 115.840 115.700 -0.205 0.000 2.428 310 S HA -0.095 4.387 4.470 0.019 0.000 0.230 310 S C 2.073 176.604 174.600 -0.116 0.000 1.014 310 S CA 1.074 59.099 58.200 -0.293 0.000 0.957 310 S CB -1.007 62.034 63.200 -0.265 0.000 0.784 310 S HN 1.005 nan 8.310 nan 0.000 0.499 311 S N 0.657 116.315 115.700 -0.069 0.000 2.603 311 S HA 0.133 4.614 4.470 0.019 0.000 0.220 311 S C 0.102 174.652 174.600 -0.085 0.000 0.967 311 S CA -0.376 57.796 58.200 -0.047 0.000 0.920 311 S CB -0.336 62.841 63.200 -0.038 0.000 0.773 311 S HN 0.472 nan 8.310 nan 0.000 0.529 312 D N 1.031 121.379 120.400 -0.087 0.000 2.487 312 D HA 0.542 5.194 4.640 0.019 0.000 0.262 312 D C 0.057 176.310 176.300 -0.078 0.000 1.130 312 D CA -0.378 53.498 54.000 -0.207 0.000 1.038 312 D CB 0.708 41.340 40.800 -0.280 0.000 1.142 312 D HN 0.156 nan 8.370 nan 0.000 0.575 313 E N -0.180 119.851 120.200 -0.281 0.000 2.355 313 E HA 0.622 4.983 4.350 0.019 0.000 0.261 313 E C -0.728 175.556 176.600 -0.527 0.000 0.943 313 E CA -0.752 55.394 56.400 -0.423 0.000 0.806 313 E CB 2.528 31.920 29.700 -0.513 0.000 1.286 313 E HN 0.303 nan 8.360 nan 0.000 0.424 314 M N 0.406 119.690 119.600 -0.527 0.000 2.465 314 M HA 0.288 4.780 4.480 0.019 0.000 0.284 314 M C -1.521 174.799 176.300 0.034 0.000 1.212 314 M CA -0.550 54.595 55.300 -0.258 0.000 0.910 314 M CB 2.407 34.847 32.600 -0.266 0.000 1.725 314 M HN 0.556 nan 8.290 nan 0.000 0.477 315 c N 3.504 122.176 118.600 0.119 0.000 3.164 315 c HA 0.623 5.205 4.570 0.019 0.000 0.250 315 c C -1.557 172.578 174.090 0.075 0.000 1.151 315 c CA -0.585 55.859 56.329 0.192 0.000 1.449 315 c CB -0.983 41.724 42.510 0.327 0.000 1.825 315 c HN 0.809 nan 8.230 nan 0.000 0.478 316 N N 3.184 121.915 118.700 0.051 0.000 2.372 316 N HA 0.673 5.424 4.740 0.019 0.000 0.291 316 N C -1.086 174.337 175.510 -0.146 0.000 1.024 316 N CA -0.326 52.663 53.050 -0.102 0.000 0.873 316 N CB 1.957 40.347 38.487 -0.162 0.000 1.206 316 N HN 0.648 nan 8.380 nan 0.000 0.486 317 L N 2.724 123.830 121.223 -0.195 0.000 2.349 317 L HA 0.474 4.826 4.340 0.019 0.000 0.278 317 L C -1.696 175.122 176.870 -0.087 0.000 0.996 317 L CA -0.658 54.150 54.840 -0.053 0.000 0.825 317 L CB 0.563 42.662 42.059 0.067 0.000 1.243 317 L HN 0.452 nan 8.230 nan 0.000 0.412 318 Y N 6.075 126.510 120.300 0.226 0.000 2.504 318 Y HA 0.478 5.040 4.550 0.019 0.000 0.339 318 Y C 0.080 176.240 175.900 0.435 0.000 0.974 318 Y CA -0.506 57.787 58.100 0.323 0.000 1.232 318 Y CB 0.755 39.389 38.460 0.290 0.000 1.108 318 Y HN 0.408 nan 8.280 nan 0.000 0.509 319 I N 5.025 125.905 120.570 0.518 0.000 2.291 319 I HA 0.200 4.381 4.170 0.019 0.000 0.292 319 I C -0.030 176.320 176.117 0.389 0.000 1.064 319 I CA -0.190 61.372 61.300 0.436 0.000 1.269 319 I CB 0.634 38.847 38.000 0.355 0.000 1.418 319 I HN 0.569 nan 8.210 nan 0.000 0.485 320 M N 8.486 128.190 119.600 0.174 0.000 2.120 320 M HA 0.306 4.798 4.480 0.019 0.000 0.354 320 M C -1.043 175.082 176.300 -0.292 0.000 1.287 320 M CA -0.179 54.993 55.300 -0.213 0.000 1.103 320 M CB 0.482 32.690 32.600 -0.654 0.000 1.623 320 M HN 0.537 nan 8.290 nan 0.000 0.471 321 Y N 3.815 124.129 120.300 0.025 0.000 2.698 321 Y HA 0.826 5.387 4.550 0.020 0.000 0.332 321 Y C -1.707 174.515 175.900 0.536 0.000 1.119 321 Y CA -1.551 56.692 58.100 0.238 0.000 1.109 321 Y CB 0.733 39.288 38.460 0.159 0.000 1.308 321 Y HN 0.625 nan 8.280 nan 0.000 0.499 322 Y N -0.313 120.432 120.300 0.742 0.000 2.562 322 Y HA 0.858 5.420 4.550 0.019 0.000 0.345 322 Y C -1.584 174.579 175.900 0.439 0.000 1.045 322 Y CA -2.448 55.920 58.100 0.447 0.000 1.028 322 Y CB 1.774 40.310 38.460 0.127 0.000 1.297 322 Y HN 0.770 nan 8.280 nan 0.000 0.463 323 M N 2.067 121.996 119.600 0.549 0.000 2.631 323 M HA 0.352 4.844 4.480 0.019 0.000 0.288 323 M C -1.002 175.512 176.300 0.356 0.000 1.260 323 M CA -1.152 54.390 55.300 0.403 0.000 0.842 323 M CB 2.243 35.056 32.600 0.355 0.000 1.743 323 M HN 0.619 nan 8.290 nan 0.000 0.461 324 E N 0.881 121.254 120.200 0.288 0.000 2.415 324 E HA 0.064 4.426 4.350 0.019 0.000 0.263 324 E C 0.634 177.239 176.600 0.009 0.000 0.995 324 E CA 0.133 56.601 56.400 0.113 0.000 0.915 324 E CB 0.708 30.442 29.700 0.056 0.000 0.951 324 E HN 0.804 nan 8.360 nan 0.000 0.449 325 A N 5.218 128.009 122.820 -0.048 0.000 1.903 325 A HA -0.312 4.019 4.320 0.019 0.000 0.219 325 A C 1.899 179.429 177.584 -0.089 0.000 1.191 325 A CA 2.496 54.508 52.037 -0.041 0.000 0.638 325 A CB -0.496 18.460 19.000 -0.074 0.000 0.823 325 A HN 0.701 nan 8.150 nan 0.000 0.451 326 K N -2.355 117.892 120.400 -0.255 0.000 2.362 326 K HA -0.117 4.215 4.320 0.019 0.000 0.200 326 K C 1.201 177.621 176.600 -0.301 0.000 1.046 326 K CA 1.574 57.670 56.287 -0.318 0.000 0.952 326 K CB -0.323 31.911 32.500 -0.444 0.000 0.753 326 K HN 0.503 nan 8.250 nan 0.000 0.466 327 Y N 1.006 121.209 120.300 -0.162 0.000 2.507 327 Y HA 0.385 4.946 4.550 0.019 0.000 0.263 327 Y C 1.241 177.125 175.900 -0.027 0.000 1.093 327 Y CA -0.952 56.982 58.100 -0.277 0.000 1.285 327 Y CB -0.244 37.906 38.460 -0.518 0.000 1.115 327 Y HN 0.100 nan 8.280 nan 0.000 0.533 328 A N 1.149 124.069 122.820 0.167 0.000 2.448 328 A HA 0.438 4.770 4.320 0.019 0.000 0.239 328 A C -0.638 177.048 177.584 0.171 0.000 1.080 328 A CA -0.067 52.093 52.037 0.206 0.000 0.779 328 A CB 0.009 19.128 19.000 0.198 0.000 1.026 328 A HN 0.354 nan 8.150 nan 0.000 0.499 329 L N 0.989 122.331 121.223 0.199 0.000 2.493 329 L HA 0.507 4.859 4.340 0.019 0.000 0.265 329 L C 0.542 177.484 176.870 0.120 0.000 0.954 329 L CA -0.049 54.854 54.840 0.104 0.000 0.844 329 L CB 2.056 44.193 42.059 0.129 0.000 1.302 329 L HN 0.536 nan 8.230 nan 0.000 0.405 330 S N 2.946 118.522 115.700 -0.206 0.000 2.425 330 S HA 0.257 4.738 4.470 0.019 0.000 0.225 330 S C -0.306 174.300 174.600 0.009 0.000 1.024 330 S CA 0.896 58.991 58.200 -0.175 0.000 0.951 330 S CB -0.295 62.692 63.200 -0.355 0.000 0.796 330 S HN 0.539 nan 8.310 nan 0.000 0.498 331 F N -0.266 119.876 119.950 0.320 0.000 2.581 331 F HA 0.791 5.329 4.527 0.019 0.000 0.311 331 F C -0.808 175.123 175.800 0.220 0.000 1.113 331 F CA -1.625 56.542 58.000 0.278 0.000 0.935 331 F CB 0.755 39.871 39.000 0.193 0.000 1.232 331 F HN -0.222 nan 8.300 nan 0.000 0.445 332 M N 1.709 121.539 119.600 0.383 0.000 2.550 332 M HA 0.728 5.219 4.480 0.019 0.000 0.292 332 M C -1.295 174.819 176.300 -0.310 0.000 1.221 332 M CA -0.487 54.838 55.300 0.043 0.000 0.873 332 M CB 3.311 35.925 32.600 0.023 0.000 1.727 332 M HN 0.743 nan 8.290 nan 0.000 0.459 333 T N 0.471 114.797 114.554 -0.379 0.000 2.952 333 T HA 0.435 4.796 4.350 0.019 0.000 0.305 333 T C -1.826 172.716 174.700 -0.263 0.000 1.064 333 T CA -0.593 61.314 62.100 -0.323 0.000 1.008 333 T CB 1.780 70.582 68.868 -0.110 0.000 1.078 333 T HN 0.809 nan 8.240 nan 0.000 0.459 334 c N 3.803 122.310 118.600 -0.154 0.000 2.344 334 c HA 0.676 5.257 4.570 0.019 0.000 0.326 334 c C 1.181 175.295 174.090 0.039 0.000 1.201 334 c CA -0.318 56.025 56.329 0.024 0.000 1.410 334 c CB -0.679 41.951 42.510 0.202 0.000 2.070 334 c HN 1.070 nan 8.230 nan 0.000 0.445 335 T N 1.220 115.789 114.554 0.025 0.000 3.228 335 T HA 0.371 4.733 4.350 0.019 0.000 0.278 335 T C 0.015 174.731 174.700 0.027 0.000 1.014 335 T CA -0.234 61.880 62.100 0.022 0.000 0.904 335 T CB -0.211 68.660 68.868 0.005 0.000 1.110 335 T HN 0.731 nan 8.240 nan 0.000 0.541 336 K N 0.863 121.289 120.400 0.043 0.000 2.349 336 K HA 0.605 4.937 4.320 0.019 0.000 0.243 336 K C -1.029 175.605 176.600 0.057 0.000 1.058 336 K CA -1.076 55.234 56.287 0.039 0.000 0.871 336 K CB 1.055 33.575 32.500 0.035 0.000 1.337 336 K HN -0.072 nan 8.250 nan 0.000 0.469 337 N N 1.243 119.970 118.700 0.045 0.000 2.790 337 N HA 0.076 4.827 4.740 0.019 0.000 0.256 337 N C 0.128 175.680 175.510 0.070 0.000 1.409 337 N CA -0.355 52.730 53.050 0.059 0.000 0.799 337 N CB 0.863 39.343 38.487 -0.011 0.000 1.170 337 N HN 0.452 nan 8.380 nan 0.000 0.507 338 V N -0.282 119.682 119.914 0.085 0.000 2.667 338 V HA 0.356 4.487 4.120 0.019 0.000 0.252 338 V C 0.910 177.048 176.094 0.072 0.000 1.065 338 V CA 1.274 63.611 62.300 0.062 0.000 1.083 338 V CB -0.559 31.291 31.823 0.045 0.000 0.692 338 V HN 0.487 nan 8.190 nan 0.000 0.468 339 A N 0.860 123.750 122.820 0.117 0.000 2.938 339 A HA 0.743 5.075 4.320 0.019 0.000 0.344 339 A C -1.566 176.164 177.584 0.243 0.000 1.142 339 A CA -1.134 50.980 52.037 0.129 0.000 0.841 339 A CB 0.676 19.721 19.000 0.076 0.000 1.083 339 A HN 0.388 nan 8.150 nan 0.000 0.479 340 P HA -0.071 nan 4.420 nan 0.000 0.217 340 P C 0.591 178.042 177.300 0.251 0.000 1.154 340 P CA 1.017 64.220 63.100 0.172 0.000 0.841 340 P CB 0.349 32.085 31.700 0.059 0.000 0.788 341 D N -0.730 119.774 120.400 0.174 0.000 2.178 341 D HA -0.140 4.512 4.640 0.019 0.000 0.201 341 D C 1.824 178.242 176.300 0.195 0.000 0.980 341 D CA 0.869 54.960 54.000 0.151 0.000 0.842 341 D CB -0.735 40.120 40.800 0.092 0.000 0.948 341 D HN 0.134 nan 8.370 nan 0.000 0.472 342 M N -0.333 119.391 119.600 0.207 0.000 2.260 342 M HA -0.219 4.273 4.480 0.019 0.000 0.261 342 M C 1.335 177.809 176.300 0.291 0.000 1.066 342 M CA 1.230 56.633 55.300 0.172 0.000 1.082 342 M CB -0.165 32.460 32.600 0.043 0.000 1.388 342 M HN -0.100 nan 8.290 nan 0.000 0.419 343 F N 0.245 120.336 119.950 0.235 0.000 2.451 343 F HA -0.103 4.435 4.527 0.019 0.000 0.299 343 F C 2.225 178.055 175.800 0.050 0.000 1.101 343 F CA 1.084 59.215 58.000 0.218 0.000 1.436 343 F CB -0.433 38.651 39.000 0.141 0.000 1.074 343 F HN 0.144 nan 8.300 nan 0.000 0.553 344 R N -0.450 120.167 120.500 0.196 0.000 2.119 344 R HA -0.188 4.163 4.340 0.019 0.000 0.246 344 R C 1.900 178.190 176.300 -0.017 0.000 1.146 344 R CA 1.924 58.068 56.100 0.074 0.000 0.962 344 R CB -0.939 29.402 30.300 0.070 0.000 0.863 344 R HN 0.323 nan 8.270 nan 0.000 0.442 345 T N -1.762 112.797 114.554 0.008 0.000 3.244 345 T HA 0.223 4.585 4.350 0.019 0.000 0.254 345 T C 0.608 174.985 174.700 -0.538 0.000 1.024 345 T CA -0.392 61.659 62.100 -0.081 0.000 0.920 345 T CB -0.321 68.611 68.868 0.108 0.000 1.042 345 T HN 0.108 nan 8.240 nan 0.000 0.572 346 I N 2.748 122.790 120.570 -0.879 0.000 2.752 346 I HA 0.239 4.420 4.170 0.019 0.000 0.287 346 I C -2.024 173.428 176.117 -1.108 0.000 1.188 346 I CA -2.083 58.128 61.300 -1.816 0.000 1.427 346 I CB 0.879 38.165 38.000 -1.190 0.000 1.365 346 I HN 0.109 nan 8.210 nan 0.000 0.585 347 P HA 0.027 nan 4.420 nan 0.000 0.268 347 P C -0.251 176.846 177.300 -0.339 0.000 1.208 347 P CA -0.072 62.697 63.100 -0.552 0.000 0.777 347 P CB 0.691 32.145 31.700 -0.411 0.000 0.875 348 A N 2.319 125.019 122.820 -0.201 0.000 2.014 348 A HA -0.160 4.171 4.320 0.019 0.000 0.218 348 A C 1.869 179.404 177.584 -0.081 0.000 1.163 348 A CA 1.324 53.284 52.037 -0.129 0.000 0.652 348 A CB -1.035 17.909 19.000 -0.094 0.000 0.808 348 A HN 0.735 nan 8.150 nan 0.000 0.449 349 E N 0.257 120.424 120.200 -0.055 0.000 2.209 349 E HA -0.101 4.260 4.350 0.019 0.000 0.196 349 E C 1.660 178.261 176.600 0.001 0.000 0.993 349 E CA 1.064 57.455 56.400 -0.015 0.000 0.819 349 E CB -0.406 29.301 29.700 0.012 0.000 0.745 349 E HN 0.456 nan 8.360 nan 0.000 0.477 350 A N 0.949 123.777 122.820 0.013 0.000 2.248 350 A HA -0.066 4.266 4.320 0.019 0.000 0.210 350 A C 1.512 179.094 177.584 -0.003 0.000 1.174 350 A CA 0.843 52.907 52.037 0.045 0.000 0.750 350 A CB -0.234 18.820 19.000 0.090 0.000 0.780 350 A HN 0.274 nan 8.150 nan 0.000 0.478 351 N N -0.769 117.915 118.700 -0.028 0.000 2.193 351 N HA 0.181 4.933 4.740 0.019 0.000 0.210 351 N C -0.035 175.457 175.510 -0.030 0.000 1.215 351 N CA 0.198 53.230 53.050 -0.031 0.000 0.901 351 N CB 0.636 39.100 38.487 -0.039 0.000 1.060 351 N HN 0.645 nan 8.380 nan 0.000 0.508 352 I N 0.056 120.609 120.570 -0.029 0.000 2.354 352 I HA 0.553 4.735 4.170 0.019 0.000 0.292 352 I C -2.716 173.384 176.117 -0.027 0.000 0.989 352 I CA -2.188 59.096 61.300 -0.026 0.000 1.188 352 I CB 1.360 39.345 38.000 -0.024 0.000 1.342 352 I HN -0.314 nan 8.210 nan 0.000 0.457 353 P HA 0.200 nan 4.420 nan 0.000 0.269 353 P C -0.150 177.134 177.300 -0.026 0.000 1.209 353 P CA -0.311 62.771 63.100 -0.030 0.000 0.776 353 P CB 0.609 32.294 31.700 -0.024 0.000 0.876 354 I N 1.410 121.961 120.570 -0.030 0.000 2.692 354 I HA 0.251 4.432 4.170 0.019 0.000 0.284 354 I C -1.546 174.558 176.117 -0.022 0.000 1.159 354 I CA -1.496 59.786 61.300 -0.029 0.000 1.423 354 I CB -0.714 37.262 38.000 -0.040 0.000 1.380 354 I HN 0.302 nan 8.210 nan 0.000 0.580 355 P HA 0.000 nan 4.420 nan 0.000 0.216 355 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 355 P CB 0.000 31.694 31.700 -0.011 0.000 0.726