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 2o3s_1_B DATA FIRST_RESID 45 DATA SEQUENCE FWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VGVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQCVKNPEDS DATA SEQUENCE SC 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 F HA 0.000 nan 4.527 nan 0.000 0.279 45 F C 0.000 175.754 175.800 -0.077 0.000 0.967 45 F CA 0.000 57.887 58.000 -0.188 0.000 1.383 45 F CB 0.000 39.006 39.000 0.010 0.000 1.145 46 W N 2.350 123.337 121.300 -0.522 0.000 3.290 46 W HA 0.543 5.193 4.660 -0.017 0.000 0.287 46 W C 0.407 176.833 176.519 -0.155 0.000 1.288 46 W CA -0.460 56.691 57.345 -0.322 0.000 1.725 46 W CB -0.208 28.973 29.460 -0.465 0.000 1.103 46 W HN -0.237 nan 8.180 nan 0.000 0.670 47 R N 1.808 122.030 120.500 -0.464 0.000 2.668 47 R HA 0.407 4.738 4.340 -0.015 0.000 0.279 47 R C -0.339 175.851 176.300 -0.183 0.000 0.976 47 R CA -0.693 55.238 56.100 -0.281 0.000 0.978 47 R CB 1.652 31.704 30.300 -0.414 0.000 1.133 47 R HN 0.104 nan 8.270 nan 0.000 0.484 48 Q N -0.212 119.516 119.800 -0.119 0.000 2.345 48 Q HA 0.241 4.572 4.340 -0.015 0.000 0.268 48 Q C 0.465 176.343 176.000 -0.203 0.000 1.054 48 Q CA -0.523 55.214 55.803 -0.110 0.000 0.835 48 Q CB 2.310 31.035 28.738 -0.023 0.000 1.339 48 Q HN 0.567 nan 8.270 nan 0.000 0.447 49 T N 0.366 114.732 114.554 -0.314 0.000 2.746 49 T HA -0.109 4.232 4.350 -0.015 0.000 0.267 49 T C -0.057 174.158 174.700 -0.810 0.000 1.039 49 T CA 1.443 63.129 62.100 -0.691 0.000 1.142 49 T CB 0.008 68.310 68.868 -0.944 0.000 0.866 49 T HN 0.457 nan 8.240 nan 0.000 0.444 50 W N -0.749 120.540 121.300 -0.018 0.000 2.929 50 W HA 0.538 5.185 4.660 -0.021 0.000 0.345 50 W C 1.095 177.611 176.519 -0.004 0.000 1.151 50 W CA -0.955 56.382 57.345 -0.014 0.000 1.111 50 W CB 1.299 30.745 29.460 -0.023 0.000 1.449 50 W HN -0.327 nan 8.180 nan 0.000 0.572 51 S N 0.051 115.925 115.700 0.290 0.000 2.501 51 S HA 0.143 4.604 4.470 -0.015 0.000 0.220 51 S C 0.633 175.309 174.600 0.128 0.000 0.997 51 S CA 0.236 58.531 58.200 0.158 0.000 0.919 51 S CB -0.114 63.162 63.200 0.126 0.000 0.778 51 S HN 0.534 nan 8.310 nan 0.000 0.523 52 G N 2.051 110.931 108.800 0.133 0.000 2.502 52 G HA2 0.519 4.470 3.960 -0.015 0.000 0.305 52 G HA3 0.519 4.470 3.960 -0.015 0.000 0.305 52 G C -3.038 171.902 174.900 0.067 0.000 1.190 52 G CA -1.678 43.465 45.100 0.071 0.000 0.933 52 G HN 0.032 nan 8.290 nan 0.000 0.503 53 P HA 0.149 nan 4.420 nan 0.000 0.266 53 P C 0.711 178.027 177.300 0.027 0.000 1.193 53 P CA 0.195 63.319 63.100 0.041 0.000 0.770 53 P CB 0.658 32.377 31.700 0.031 0.000 0.836 54 G N 1.292 110.124 108.800 0.054 0.000 2.588 54 G HA2 0.262 4.213 3.960 -0.015 0.000 0.281 54 G HA3 0.262 4.213 3.960 -0.015 0.000 0.281 54 G C -0.487 174.416 174.900 0.005 0.000 1.236 54 G CA -0.363 44.763 45.100 0.044 0.000 0.969 54 G HN 0.389 nan 8.290 nan 0.000 0.504 55 T N 1.044 115.563 114.554 -0.057 0.000 2.934 55 T HA 0.223 4.564 4.350 -0.015 0.000 0.306 55 T C 0.814 175.586 174.700 0.120 0.000 1.042 55 T CA 0.322 62.346 62.100 -0.127 0.000 1.145 55 T CB 0.297 68.921 68.868 -0.407 0.000 0.982 55 T HN 0.476 nan 8.240 nan 0.000 0.544 56 T N 4.270 118.894 114.554 0.118 0.000 2.934 56 T HA 0.050 4.391 4.350 -0.015 0.000 0.306 56 T C 0.677 175.583 174.700 0.344 0.000 1.042 56 T CA -0.186 62.051 62.100 0.228 0.000 1.145 56 T CB 0.274 69.295 68.868 0.255 0.000 0.982 56 T HN 0.519 nan 8.240 nan 0.000 0.544 57 K N 2.560 123.106 120.400 0.243 0.000 2.550 57 K HA -0.082 4.229 4.320 -0.015 0.000 0.280 57 K C 0.493 177.188 176.600 0.159 0.000 0.987 57 K CA 0.253 56.633 56.287 0.154 0.000 1.048 57 K CB 0.150 32.685 32.500 0.058 0.000 0.879 57 K HN 0.647 nan 8.250 nan 0.000 0.491 58 R N 2.202 122.765 120.500 0.104 0.000 3.758 58 R HA -0.253 4.077 4.340 -0.015 0.000 0.299 58 R C 0.774 177.136 176.300 0.102 0.000 1.182 58 R CA 0.692 56.831 56.100 0.064 0.000 0.809 58 R CB -2.307 27.985 30.300 -0.013 0.000 1.249 58 R HN 0.745 nan 8.270 nan 0.000 0.497 59 F N 1.815 121.825 119.950 0.100 0.000 2.063 59 F HA -0.187 4.332 4.527 -0.014 0.000 0.298 59 F C -0.684 174.950 175.800 -0.277 0.000 1.105 59 F CA 2.169 60.161 58.000 -0.013 0.000 1.215 59 F CB -0.735 38.321 39.000 0.093 0.000 0.972 59 F HN 0.032 nan 8.300 nan 0.000 0.483 60 P HA -0.143 nan 4.420 nan 0.000 0.216 60 P C 1.272 177.989 177.300 -0.972 0.000 1.153 60 P CA 2.087 64.446 63.100 -1.236 0.000 0.848 60 P CB -0.062 31.203 31.700 -0.725 0.000 0.787 61 E N -1.031 118.868 120.200 -0.502 0.000 2.110 61 E HA -0.130 4.211 4.350 -0.015 0.000 0.193 61 E C 1.960 178.365 176.600 -0.325 0.000 0.988 61 E CA 1.644 57.830 56.400 -0.356 0.000 0.804 61 E CB -1.262 28.319 29.700 -0.198 0.000 0.745 61 E HN 0.217 nan 8.360 nan 0.000 0.458 62 T N 0.163 114.528 114.554 -0.315 0.000 2.737 62 T HA -0.107 4.234 4.350 -0.015 0.000 0.265 62 T C 2.024 176.540 174.700 -0.307 0.000 1.038 62 T CA 1.151 63.107 62.100 -0.240 0.000 1.144 62 T CB -0.267 68.507 68.868 -0.156 0.000 0.866 62 T HN -0.027 nan 8.240 nan 0.000 0.434 63 V N 1.467 121.050 119.914 -0.553 0.000 2.343 63 V HA -0.116 3.995 4.120 -0.015 0.000 0.247 63 V C 2.409 178.336 176.094 -0.278 0.000 1.051 63 V CA 1.321 63.330 62.300 -0.484 0.000 1.036 63 V CB -0.660 30.698 31.823 -0.775 0.000 0.654 63 V HN 0.309 nan 8.190 nan 0.000 0.451 64 L N 0.579 121.576 121.223 -0.376 0.000 2.046 64 L HA -0.094 4.236 4.340 -0.015 0.000 0.208 64 L C 2.429 179.237 176.870 -0.103 0.000 1.077 64 L CA 2.293 57.005 54.840 -0.213 0.000 0.747 64 L CB -0.751 41.136 42.059 -0.287 0.000 0.896 64 L HN 0.238 nan 8.230 nan 0.000 0.432 65 A N -0.763 121.987 122.820 -0.116 0.000 1.930 65 A HA -0.168 4.143 4.320 -0.015 0.000 0.217 65 A C 2.391 179.999 177.584 0.039 0.000 1.175 65 A CA 1.439 53.451 52.037 -0.041 0.000 0.627 65 A CB -0.477 18.491 19.000 -0.053 0.000 0.815 65 A HN 0.459 nan 8.150 nan 0.000 0.443 66 R N -1.263 119.271 120.500 0.056 0.000 2.092 66 R HA -0.135 4.196 4.340 -0.015 0.000 0.231 66 R C 2.325 178.789 176.300 0.272 0.000 1.119 66 R CA 1.345 57.584 56.100 0.231 0.000 0.970 66 R CB -0.795 29.610 30.300 0.175 0.000 0.864 66 R HN 0.660 nan 8.270 nan 0.000 0.440 67 c N 0.258 118.940 118.600 0.137 0.000 2.453 67 c HA -0.050 4.511 4.570 -0.015 0.000 0.277 67 c C 2.602 176.759 174.090 0.112 0.000 1.262 67 c CA 0.601 57.001 56.329 0.118 0.000 1.718 67 c CB -0.695 41.859 42.510 0.073 0.000 2.031 67 c HN 0.278 nan 8.230 nan 0.000 0.480 68 V N 1.359 121.318 119.914 0.074 0.000 2.287 68 V HA -0.185 3.926 4.120 -0.015 0.000 0.248 68 V C 2.607 178.741 176.094 0.067 0.000 1.053 68 V CA 2.411 64.744 62.300 0.055 0.000 1.027 68 V CB -0.824 31.015 31.823 0.027 0.000 0.646 68 V HN 0.526 nan 8.190 nan 0.000 0.447 69 K N -0.299 120.158 120.400 0.096 0.000 2.097 69 K HA -0.211 4.099 4.320 -0.015 0.000 0.206 69 K C 2.067 178.692 176.600 0.042 0.000 1.049 69 K CA 1.666 58.007 56.287 0.091 0.000 0.933 69 K CB -0.726 31.867 32.500 0.155 0.000 0.717 69 K HN 0.523 nan 8.250 nan 0.000 0.442 70 Y N 0.970 121.213 120.300 -0.094 0.000 2.224 70 Y HA -0.222 4.319 4.550 -0.015 0.000 0.289 70 Y C 2.032 177.901 175.900 -0.052 0.000 1.146 70 Y CA 2.422 60.373 58.100 -0.247 0.000 1.182 70 Y CB -0.415 37.819 38.460 -0.377 0.000 0.983 70 Y HN 0.325 nan 8.280 nan 0.000 0.524 71 T N -2.969 111.651 114.554 0.110 0.000 3.023 71 T HA -0.069 4.272 4.350 -0.015 0.000 0.266 71 T C 1.503 176.200 174.700 -0.004 0.000 1.093 71 T CA 1.185 63.327 62.100 0.069 0.000 1.129 71 T CB -0.256 68.652 68.868 0.067 0.000 0.899 71 T HN 0.433 nan 8.240 nan 0.000 0.491 72 E N 1.020 121.206 120.200 -0.023 0.000 2.047 72 E HA 0.025 4.365 4.350 -0.015 0.000 0.191 72 E C 1.998 178.539 176.600 -0.099 0.000 0.987 72 E CA 1.156 57.530 56.400 -0.044 0.000 0.799 72 E CB -0.275 29.406 29.700 -0.033 0.000 0.752 72 E HN 0.526 nan 8.360 nan 0.000 0.449 73 I N -0.140 120.329 120.570 -0.168 0.000 2.439 73 I HA -0.159 4.002 4.170 -0.015 0.000 0.251 73 I C 0.403 176.250 176.117 -0.450 0.000 1.139 73 I CA 0.875 61.994 61.300 -0.302 0.000 1.438 73 I CB 0.036 37.825 38.000 -0.352 0.000 1.085 73 I HN 0.038 nan 8.210 nan 0.000 0.427 74 H N 0.108 118.979 119.070 -0.331 0.000 2.632 74 H HA 0.211 4.758 4.556 -0.015 0.000 0.258 74 H C -1.928 173.345 175.328 -0.092 0.000 1.278 74 H CA -1.659 54.241 56.048 -0.247 0.000 1.352 74 H CB 0.513 30.015 29.762 -0.434 0.000 1.418 74 H HN -0.074 nan 8.280 nan 0.000 0.513 75 P HA -0.197 nan 4.420 nan 0.000 0.223 75 P C 1.525 178.879 177.300 0.090 0.000 1.144 75 P CA 0.857 63.981 63.100 0.040 0.000 0.783 75 P CB 0.442 32.151 31.700 0.014 0.000 0.771 76 E N -0.722 119.554 120.200 0.127 0.000 2.409 76 E HA -0.115 4.226 4.350 -0.015 0.000 0.198 76 E C 1.074 177.811 176.600 0.229 0.000 1.024 76 E CA 1.037 57.534 56.400 0.162 0.000 0.861 76 E CB -0.620 29.173 29.700 0.156 0.000 0.788 76 E HN 0.241 nan 8.360 nan 0.000 0.521 77 M N 0.557 120.267 119.600 0.184 0.000 2.475 77 M HA 0.234 4.705 4.480 -0.015 0.000 0.283 77 M C 1.145 177.388 176.300 -0.095 0.000 1.165 77 M CA -0.005 55.347 55.300 0.088 0.000 0.976 77 M CB 0.032 32.733 32.600 0.168 0.000 1.428 77 M HN 0.028 nan 8.290 nan 0.000 0.495 78 R N 0.010 120.527 120.500 0.028 0.000 2.316 78 R HA -0.058 4.273 4.340 -0.015 0.000 0.202 78 R C 1.898 178.193 176.300 -0.008 0.000 1.029 78 R CA 0.652 56.754 56.100 0.003 0.000 1.018 78 R CB -0.251 30.075 30.300 0.043 0.000 0.888 78 R HN 0.536 nan 8.270 nan 0.000 0.471 79 H N -1.214 117.886 119.070 0.050 0.000 2.561 79 H HA 0.036 4.582 4.556 -0.015 0.000 0.278 79 H C 0.362 175.715 175.328 0.042 0.000 1.014 79 H CA 0.267 56.340 56.048 0.040 0.000 1.211 79 H CB -0.368 29.415 29.762 0.036 0.000 1.365 79 H HN -0.096 nan 8.280 nan 0.000 0.594 80 V N 2.312 121.988 119.914 -0.398 0.000 2.614 80 V HA -0.017 4.093 4.120 -0.015 0.000 0.291 80 V C -0.071 175.986 176.094 -0.061 0.000 1.049 80 V CA -0.080 62.080 62.300 -0.234 0.000 1.038 80 V CB 1.331 32.994 31.823 -0.267 0.000 0.980 80 V HN 0.337 nan 8.190 nan 0.000 0.481 81 D N 3.124 123.519 120.400 -0.007 0.000 2.373 81 D HA 0.248 4.878 4.640 -0.015 0.000 0.227 81 D C 0.767 177.088 176.300 0.035 0.000 1.091 81 D CA -0.301 53.710 54.000 0.019 0.000 0.840 81 D CB 1.090 41.910 40.800 0.033 0.000 1.060 81 D HN 0.534 nan 8.370 nan 0.000 0.502 82 c N 2.855 121.478 118.600 0.038 0.000 2.422 82 c HA -0.094 4.467 4.570 -0.015 0.000 0.279 82 c C 2.322 176.474 174.090 0.103 0.000 1.305 82 c CA 0.400 56.766 56.329 0.061 0.000 1.757 82 c CB -0.666 41.872 42.510 0.046 0.000 1.962 82 c HN 0.736 nan 8.230 nan 0.000 0.499 83 Q N 1.344 121.199 119.800 0.091 0.000 2.079 83 Q HA -0.108 4.223 4.340 -0.015 0.000 0.200 83 Q C 2.257 178.337 176.000 0.133 0.000 0.974 83 Q CA 2.128 58.010 55.803 0.132 0.000 0.840 83 Q CB -0.368 28.425 28.738 0.093 0.000 0.898 83 Q HN 0.585 nan 8.270 nan 0.000 0.430 84 S N -0.760 114.990 115.700 0.082 0.000 2.382 84 S HA -0.129 4.332 4.470 -0.015 0.000 0.228 84 S C 1.901 176.537 174.600 0.061 0.000 1.027 84 S CA 1.201 59.434 58.200 0.055 0.000 0.991 84 S CB -0.396 62.828 63.200 0.040 0.000 0.823 84 S HN 0.259 nan 8.310 nan 0.000 0.469 85 V N 1.442 121.411 119.914 0.091 0.000 2.261 85 V HA -0.198 3.913 4.120 -0.015 0.000 0.246 85 V C 1.965 178.169 176.094 0.183 0.000 1.047 85 V CA 1.745 64.114 62.300 0.114 0.000 1.015 85 V CB -0.727 31.162 31.823 0.109 0.000 0.642 85 V HN 0.745 nan 8.190 nan 0.000 0.446 86 W N 1.269 122.594 121.300 0.042 0.000 2.338 86 W HA -0.233 4.418 4.660 -0.015 0.000 0.304 86 W C 2.082 178.623 176.519 0.037 0.000 1.212 86 W CA 2.042 59.397 57.345 0.018 0.000 1.264 86 W CB -0.297 29.123 29.460 -0.066 0.000 1.142 86 W HN 0.354 nan 8.180 nan 0.000 0.512 87 D N 0.709 120.975 120.400 -0.223 0.000 2.123 87 D HA -0.170 4.461 4.640 -0.015 0.000 0.196 87 D C 2.367 178.504 176.300 -0.271 0.000 0.992 87 D CA 2.222 56.033 54.000 -0.315 0.000 0.833 87 D CB -0.821 39.914 40.800 -0.109 0.000 0.954 87 D HN 0.212 nan 8.370 nan 0.000 0.455 88 A N -0.025 122.721 122.820 -0.122 0.000 1.930 88 A HA -0.129 4.182 4.320 -0.015 0.000 0.217 88 A C 2.020 179.584 177.584 -0.034 0.000 1.175 88 A CA 0.659 52.654 52.037 -0.069 0.000 0.627 88 A CB -0.697 18.297 19.000 -0.010 0.000 0.815 88 A HN 0.165 nan 8.150 nan 0.000 0.443 89 F N 0.777 120.606 119.950 -0.202 0.000 2.084 89 F HA -0.067 4.451 4.527 -0.016 0.000 0.296 89 F C 2.178 177.820 175.800 -0.264 0.000 1.111 89 F CA 1.762 59.690 58.000 -0.121 0.000 1.224 89 F CB -0.470 38.464 39.000 -0.109 0.000 0.991 89 F HN 0.240 nan 8.300 nan 0.000 0.471 90 K N -0.169 119.897 120.400 -0.558 0.000 2.063 90 K HA -0.138 4.173 4.320 -0.015 0.000 0.208 90 K C 2.268 178.465 176.600 -0.671 0.000 1.048 90 K CA 1.517 57.247 56.287 -0.928 0.000 0.928 90 K CB -0.871 30.862 32.500 -1.279 0.000 0.713 90 K HN 0.376 nan 8.250 nan 0.000 0.442 91 G N 0.192 108.745 108.800 -0.412 0.000 2.470 91 G HA2 -0.234 3.717 3.960 -0.015 0.000 0.220 91 G HA3 -0.234 3.717 3.960 -0.015 0.000 0.220 91 G C 1.488 176.251 174.900 -0.228 0.000 1.121 91 G CA 0.824 45.752 45.100 -0.286 0.000 0.766 91 G HN 0.443 nan 8.290 nan 0.000 0.553 92 A N 0.521 123.229 122.820 -0.187 0.000 1.972 92 A HA 0.156 4.467 4.320 -0.015 0.000 0.219 92 A C 1.963 179.479 177.584 -0.113 0.000 1.169 92 A CA 1.706 53.591 52.037 -0.254 0.000 0.635 92 A CB -0.352 18.284 19.000 -0.606 0.000 0.810 92 A HN 0.901 nan 8.150 nan 0.000 0.446 93 F N -3.237 116.658 119.950 -0.093 0.000 2.819 93 F HA 0.488 5.005 4.527 -0.016 0.000 0.325 93 F C 0.125 175.935 175.800 0.016 0.000 1.041 93 F CA -1.149 56.856 58.000 0.008 0.000 1.184 93 F CB 0.236 39.342 39.000 0.176 0.000 1.019 93 F HN -0.175 nan 8.300 nan 0.000 0.590 94 I N 2.573 122.777 120.570 -0.609 0.000 2.692 94 I HA 0.068 4.229 4.170 -0.015 0.000 0.284 94 I C 1.143 177.164 176.117 -0.160 0.000 1.159 94 I CA 0.735 61.792 61.300 -0.406 0.000 1.423 94 I CB 0.540 38.260 38.000 -0.467 0.000 1.380 94 I HN 0.586 nan 8.210 nan 0.000 0.580 95 S N 2.502 118.155 115.700 -0.079 0.000 2.691 95 S HA -0.181 4.280 4.470 -0.015 0.000 0.262 95 S C 0.367 174.965 174.600 -0.003 0.000 1.284 95 S CA 0.901 59.057 58.200 -0.073 0.000 1.372 95 S CB -1.041 62.091 63.200 -0.112 0.000 1.693 95 S HN 0.710 nan 8.310 nan 0.000 0.647 96 K N 1.457 121.908 120.400 0.085 0.000 2.110 96 K HA 0.356 4.667 4.320 -0.015 0.000 0.263 96 K C 0.057 176.835 176.600 0.296 0.000 0.975 96 K CA -0.765 55.644 56.287 0.204 0.000 0.895 96 K CB 0.569 33.158 32.500 0.148 0.000 1.060 96 K HN 0.257 nan 8.250 nan 0.000 0.448 97 H N 4.924 124.200 119.070 0.344 0.000 3.004 97 H HA 0.006 4.554 4.556 -0.013 0.000 0.316 97 H C -1.774 173.630 175.328 0.128 0.000 1.014 97 H CA -1.188 55.012 56.048 0.254 0.000 1.454 97 H CB 0.977 30.795 29.762 0.093 0.000 1.472 97 H HN 0.375 nan 8.280 nan 0.000 0.571 98 P HA 0.017 nan 4.420 nan 0.000 0.253 98 P C 0.461 177.706 177.300 -0.092 0.000 1.281 98 P CA 0.251 63.302 63.100 -0.082 0.000 0.792 98 P CB -0.227 31.300 31.700 -0.288 0.000 1.193 99 c N -0.709 118.020 118.600 0.216 0.000 3.038 99 c HA 0.254 4.815 4.570 -0.015 0.000 0.279 99 c C 1.110 175.233 174.090 0.056 0.000 1.276 99 c CA 0.001 56.377 56.329 0.079 0.000 1.697 99 c CB -0.754 41.813 42.510 0.096 0.000 2.032 99 c HN 0.201 nan 8.230 nan 0.000 0.636 100 D N 0.694 121.163 120.400 0.115 0.000 2.501 100 D HA 0.212 4.843 4.640 -0.015 0.000 0.224 100 D C 0.312 176.659 176.300 0.078 0.000 1.202 100 D CA 0.060 54.096 54.000 0.060 0.000 0.829 100 D CB 0.298 41.126 40.800 0.047 0.000 1.023 100 D HN 0.261 nan 8.370 nan 0.000 0.499 101 I N 2.052 122.676 120.570 0.090 0.000 2.588 101 I HA 0.084 4.245 4.170 -0.015 0.000 0.283 101 I C 1.313 177.495 176.117 0.107 0.000 1.119 101 I CA 0.199 61.563 61.300 0.107 0.000 1.419 101 I CB 0.474 38.566 38.000 0.153 0.000 1.394 101 I HN -0.092 nan 8.210 nan 0.000 0.562 102 T N 0.970 115.584 114.554 0.099 0.000 2.930 102 T HA 0.304 4.645 4.350 -0.015 0.000 0.290 102 T C 0.819 175.610 174.700 0.152 0.000 1.052 102 T CA -0.748 61.412 62.100 0.099 0.000 1.017 102 T CB 2.295 71.198 68.868 0.060 0.000 1.137 102 T HN 0.705 nan 8.240 nan 0.000 0.511 103 E N 0.376 120.657 120.200 0.136 0.000 2.153 103 E HA -0.226 4.115 4.350 -0.015 0.000 0.194 103 E C 1.358 178.036 176.600 0.129 0.000 0.988 103 E CA 1.567 58.059 56.400 0.153 0.000 0.811 103 E CB -0.103 29.649 29.700 0.087 0.000 0.746 103 E HN 0.787 nan 8.360 nan 0.000 0.466 104 E N 1.051 121.297 120.200 0.077 0.000 2.153 104 E HA -0.177 4.163 4.350 -0.015 0.000 0.194 104 E C 1.728 178.345 176.600 0.028 0.000 0.988 104 E CA 1.321 57.749 56.400 0.047 0.000 0.811 104 E CB -0.088 29.629 29.700 0.028 0.000 0.746 104 E HN 0.325 nan 8.360 nan 0.000 0.466 105 D N -0.246 120.159 120.400 0.009 0.000 2.182 105 D HA -0.164 4.467 4.640 -0.015 0.000 0.201 105 D C 1.004 177.206 176.300 -0.164 0.000 0.986 105 D CA 1.115 55.059 54.000 -0.094 0.000 0.847 105 D CB -0.093 40.616 40.800 -0.151 0.000 0.942 105 D HN 0.367 nan 8.370 nan 0.000 0.467 106 Y N 0.525 120.853 120.300 0.047 0.000 2.466 106 Y HA 0.099 4.639 4.550 -0.016 0.000 0.272 106 Y C 2.275 178.165 175.900 -0.018 0.000 1.169 106 Y CA -0.119 57.994 58.100 0.022 0.000 1.285 106 Y CB 0.300 38.770 38.460 0.017 0.000 1.078 106 Y HN -0.083 nan 8.280 nan 0.000 0.523 107 Q N 0.394 120.250 119.800 0.094 0.000 2.050 107 Q HA -0.166 4.165 4.340 -0.015 0.000 0.202 107 Q C -0.658 175.361 176.000 0.033 0.000 0.980 107 Q CA 1.724 57.558 55.803 0.052 0.000 0.840 107 Q CB -0.995 27.762 28.738 0.031 0.000 0.898 107 Q HN 0.363 nan 8.270 nan 0.000 0.424 108 P HA -0.188 nan 4.420 nan 0.000 0.215 108 P C 1.214 178.525 177.300 0.018 0.000 1.153 108 P CA 0.945 64.051 63.100 0.009 0.000 0.853 108 P CB 0.000 31.694 31.700 -0.010 0.000 0.788 109 L N -1.623 119.621 121.223 0.034 0.000 2.027 109 L HA -0.126 4.205 4.340 -0.015 0.000 0.206 109 L C 2.116 178.991 176.870 0.007 0.000 1.074 109 L CA 2.031 56.887 54.840 0.027 0.000 0.745 109 L CB -1.153 40.929 42.059 0.039 0.000 0.898 109 L HN -0.131 nan 8.230 nan 0.000 0.433 110 M N -0.496 119.110 119.600 0.009 0.000 2.108 110 M HA -0.236 4.235 4.480 -0.015 0.000 0.261 110 M C 2.223 178.522 176.300 -0.002 0.000 1.066 110 M CA 1.651 56.938 55.300 -0.020 0.000 1.107 110 M CB -1.207 31.380 32.600 -0.021 0.000 1.356 110 M HN 0.295 nan 8.290 nan 0.000 0.406 111 K N 0.134 120.541 120.400 0.011 0.000 2.057 111 K HA -0.050 4.261 4.320 -0.015 0.000 0.206 111 K C 2.097 178.715 176.600 0.030 0.000 1.050 111 K CA 1.035 57.333 56.287 0.018 0.000 0.935 111 K CB -0.234 32.276 32.500 0.017 0.000 0.715 111 K HN 0.322 nan 8.250 nan 0.000 0.439 112 L N -0.217 121.024 121.223 0.030 0.000 2.141 112 L HA -0.065 4.266 4.340 -0.015 0.000 0.209 112 L C 2.173 179.069 176.870 0.045 0.000 1.094 112 L CA 1.049 55.915 54.840 0.043 0.000 0.763 112 L CB -0.384 41.696 42.059 0.035 0.000 0.908 112 L HN 0.270 nan 8.230 nan 0.000 0.437 113 G N -0.982 107.829 108.800 0.018 0.000 3.088 113 G HA2 -0.028 3.923 3.960 -0.015 0.000 0.212 113 G HA3 -0.028 3.923 3.960 -0.015 0.000 0.212 113 G C 0.539 175.448 174.900 0.015 0.000 1.173 113 G CA -0.185 44.914 45.100 -0.001 0.000 0.779 113 G HN 0.137 nan 8.290 nan 0.000 0.540 114 T N 0.839 115.418 114.554 0.041 0.000 2.849 114 T HA 0.183 4.524 4.350 -0.015 0.000 0.289 114 T C -0.050 174.691 174.700 0.068 0.000 1.010 114 T CA 0.884 63.010 62.100 0.045 0.000 1.161 114 T CB 0.558 69.451 68.868 0.041 0.000 0.989 114 T HN 0.502 nan 8.240 nan 0.000 0.523 115 Q N 2.558 122.384 119.800 0.044 0.000 2.281 115 Q HA 0.306 4.637 4.340 -0.015 0.000 0.263 115 Q C -1.477 174.529 176.000 0.010 0.000 0.989 115 Q CA -0.652 55.178 55.803 0.045 0.000 0.852 115 Q CB 1.445 30.206 28.738 0.039 0.000 1.337 115 Q HN 0.558 nan 8.270 nan 0.000 0.418 116 T N 2.803 117.352 114.554 -0.008 0.000 2.733 116 T HA 0.420 4.761 4.350 -0.015 0.000 0.294 116 T C -0.473 174.164 174.700 -0.104 0.000 0.956 116 T CA -0.365 61.711 62.100 -0.041 0.000 0.987 116 T CB 1.051 69.902 68.868 -0.028 0.000 0.920 116 T HN 0.353 nan 8.240 nan 0.000 0.470 117 V N 6.093 125.909 119.914 -0.162 0.000 2.483 117 V HA 0.357 4.468 4.120 -0.015 0.000 0.295 117 V C -2.054 173.930 176.094 -0.182 0.000 1.035 117 V CA -2.262 59.842 62.300 -0.327 0.000 0.896 117 V CB 1.535 33.069 31.823 -0.481 0.000 0.986 117 V HN 0.707 nan 8.190 nan 0.000 0.447 118 P HA 0.028 nan 4.420 nan 0.000 0.261 118 P C 0.834 178.114 177.300 -0.033 0.000 1.183 118 P CA -0.068 63.013 63.100 -0.032 0.000 0.761 118 P CB 0.119 31.841 31.700 0.038 0.000 0.785 119 c N 0.998 119.573 118.600 -0.042 0.000 2.456 119 c HA -0.035 4.526 4.570 -0.015 0.000 0.279 119 c C 1.518 175.584 174.090 -0.041 0.000 1.427 119 c CA 0.298 56.586 56.329 -0.069 0.000 1.778 119 c CB -1.558 40.910 42.510 -0.069 0.000 1.842 119 c HN 0.561 nan 8.230 nan 0.000 0.531 120 N N 0.217 118.921 118.700 0.007 0.000 2.322 120 N HA 0.019 4.750 4.740 -0.015 0.000 0.194 120 N C 0.634 176.205 175.510 0.102 0.000 1.126 120 N CA 0.280 53.353 53.050 0.038 0.000 0.845 120 N CB -0.425 38.089 38.487 0.046 0.000 0.976 120 N HN 0.468 nan 8.380 nan 0.000 0.475 121 K N 0.748 121.218 120.400 0.117 0.000 2.618 121 K HA 0.347 4.658 4.320 -0.015 0.000 0.207 121 K C -0.227 176.524 176.600 0.251 0.000 1.058 121 K CA -0.275 56.139 56.287 0.211 0.000 1.086 121 K CB 0.893 33.550 32.500 0.262 0.000 0.827 121 K HN 0.238 nan 8.250 nan 0.000 0.481 122 I N 1.692 122.353 120.570 0.150 0.000 2.359 122 I HA 0.189 4.350 4.170 -0.015 0.000 0.294 122 I C -0.511 175.700 176.117 0.157 0.000 0.987 122 I CA -1.111 60.265 61.300 0.127 0.000 1.225 122 I CB 1.235 39.141 38.000 -0.156 0.000 1.366 122 I HN -0.148 nan 8.210 nan 0.000 0.466 123 L N 8.304 129.684 121.223 0.261 0.000 2.295 123 L HA 0.506 4.837 4.340 -0.015 0.000 0.281 123 L C -0.638 176.378 176.870 0.244 0.000 1.018 123 L CA -0.107 54.845 54.840 0.186 0.000 0.841 123 L CB 0.749 42.951 42.059 0.238 0.000 1.218 123 L HN 0.420 nan 8.230 nan 0.000 0.424 124 L N 4.837 126.101 121.223 0.069 0.000 2.439 124 L HA 0.591 4.922 4.340 -0.015 0.000 0.259 124 L C -0.542 176.293 176.870 -0.057 0.000 1.129 124 L CA -0.580 54.246 54.840 -0.024 0.000 0.803 124 L CB 1.064 43.019 42.059 -0.173 0.000 1.161 124 L HN 0.677 nan 8.230 nan 0.000 0.462 125 W N 0.212 121.374 121.300 -0.229 0.000 3.213 125 W HA 0.603 5.254 4.660 -0.014 0.000 0.318 125 W C -1.620 174.751 176.519 -0.246 0.000 1.248 125 W CA -0.925 56.273 57.345 -0.245 0.000 1.187 125 W CB 1.462 30.820 29.460 -0.169 0.000 1.403 125 W HN 0.433 nan 8.180 nan 0.000 0.556 126 S N 1.863 117.625 115.700 0.104 0.000 2.707 126 S HA 0.471 4.932 4.470 -0.015 0.000 0.303 126 S C 0.347 175.080 174.600 0.223 0.000 1.132 126 S CA -0.291 57.944 58.200 0.058 0.000 1.046 126 S CB 0.889 64.089 63.200 0.000 0.000 1.004 126 S HN 0.645 nan 8.310 nan 0.000 0.483 127 R N 1.548 122.222 120.500 0.290 0.000 4.023 127 R HA -0.205 4.126 4.340 -0.015 0.000 0.368 127 R C 0.099 176.487 176.300 0.147 0.000 1.187 127 R CA 1.563 57.792 56.100 0.215 0.000 1.089 127 R CB -1.848 28.503 30.300 0.086 0.000 1.574 127 R HN 0.664 nan 8.270 nan 0.000 0.564 128 I N -0.068 120.597 120.570 0.157 0.000 3.064 128 I HA 0.154 4.315 4.170 -0.015 0.000 0.340 128 I C 1.298 177.168 176.117 -0.412 0.000 1.405 128 I CA -0.336 60.923 61.300 -0.068 0.000 0.912 128 I CB 0.186 38.181 38.000 -0.009 0.000 1.993 128 I HN 0.101 nan 8.210 nan 0.000 0.547 129 K N 0.721 120.694 120.400 -0.712 0.000 2.009 129 K HA -0.196 4.115 4.320 -0.015 0.000 0.210 129 K C 1.217 177.278 176.600 -0.898 0.000 1.049 129 K CA 2.199 57.648 56.287 -1.397 0.000 0.929 129 K CB 0.097 32.015 32.500 -0.970 0.000 0.714 129 K HN 0.415 nan 8.250 nan 0.000 0.440 130 D N 0.871 121.016 120.400 -0.425 0.000 2.104 130 D HA -0.197 4.434 4.640 -0.015 0.000 0.194 130 D C 1.910 178.118 176.300 -0.153 0.000 0.994 130 D CA 0.981 54.855 54.000 -0.209 0.000 0.830 130 D CB -0.183 40.557 40.800 -0.100 0.000 0.959 130 D HN 0.249 nan 8.370 nan 0.000 0.452 131 L N 0.273 121.410 121.223 -0.143 0.000 2.093 131 L HA -0.126 4.205 4.340 -0.015 0.000 0.208 131 L C 2.194 179.070 176.870 0.009 0.000 1.085 131 L CA 1.218 56.046 54.840 -0.019 0.000 0.755 131 L CB -0.149 41.921 42.059 0.017 0.000 0.904 131 L HN -0.044 nan 8.230 nan 0.000 0.435 132 A N -0.803 121.905 122.820 -0.188 0.000 1.902 132 A HA -0.253 4.058 4.320 -0.015 0.000 0.217 132 A C 1.991 179.597 177.584 0.036 0.000 1.181 132 A CA 1.665 53.623 52.037 -0.131 0.000 0.623 132 A CB -0.782 17.957 19.000 -0.433 0.000 0.818 132 A HN 0.580 nan 8.150 nan 0.000 0.443 133 H N -0.395 118.632 119.070 -0.072 0.000 2.395 133 H HA -0.041 4.506 4.556 -0.015 0.000 0.299 133 H C 2.166 177.521 175.328 0.045 0.000 1.070 133 H CA 1.534 57.583 56.048 0.001 0.000 1.356 133 H CB -0.470 29.260 29.762 -0.053 0.000 1.401 133 H HN 0.672 nan 8.280 nan 0.000 0.524 134 Q N -0.269 119.627 119.800 0.160 0.000 2.135 134 Q HA -0.147 4.184 4.340 -0.015 0.000 0.204 134 Q C 2.061 178.138 176.000 0.128 0.000 0.981 134 Q CA 1.459 57.331 55.803 0.115 0.000 0.856 134 Q CB -0.240 28.554 28.738 0.093 0.000 0.902 134 Q HN 0.370 nan 8.270 nan 0.000 0.425 135 F N 1.170 121.161 119.950 0.067 0.000 2.113 135 F HA -0.209 4.309 4.527 -0.015 0.000 0.297 135 F C 2.427 178.262 175.800 0.058 0.000 1.103 135 F CA 1.774 59.819 58.000 0.075 0.000 1.248 135 F CB -0.386 38.730 39.000 0.193 0.000 0.999 135 F HN 0.075 nan 8.300 nan 0.000 0.475 136 T N -2.247 112.373 114.554 0.110 0.000 3.072 136 T HA -0.102 4.239 4.350 -0.015 0.000 0.266 136 T C 1.706 176.342 174.700 -0.106 0.000 1.127 136 T CA 0.614 62.691 62.100 -0.039 0.000 1.107 136 T CB -0.307 68.638 68.868 0.127 0.000 0.910 136 T HN 0.285 nan 8.240 nan 0.000 0.513 137 Q N 0.638 120.404 119.800 -0.057 0.000 2.167 137 Q HA 0.035 4.366 4.340 -0.015 0.000 0.202 137 Q C 2.431 178.356 176.000 -0.126 0.000 0.970 137 Q CA 0.970 56.733 55.803 -0.068 0.000 0.855 137 Q CB -0.268 28.456 28.738 -0.023 0.000 0.911 137 Q HN 0.575 nan 8.270 nan 0.000 0.438 138 V N 0.289 120.090 119.914 -0.189 0.000 2.492 138 V HA -0.042 4.069 4.120 -0.015 0.000 0.241 138 V C 0.964 176.891 176.094 -0.278 0.000 1.041 138 V CA 0.810 62.976 62.300 -0.224 0.000 1.057 138 V CB -0.029 31.648 31.823 -0.244 0.000 0.711 138 V HN 0.219 nan 8.190 nan 0.000 0.468 139 Q N 1.107 120.652 119.800 -0.425 0.000 2.810 139 Q HA 0.259 4.590 4.340 -0.015 0.000 0.236 139 Q C 0.722 176.576 176.000 -0.243 0.000 1.278 139 Q CA -0.119 55.462 55.803 -0.370 0.000 1.065 139 Q CB 0.473 28.863 28.738 -0.580 0.000 1.364 139 Q HN 0.560 nan 8.270 nan 0.000 0.570 140 R N 0.323 120.714 120.500 -0.182 0.000 2.357 140 R HA -0.115 4.216 4.340 -0.015 0.000 0.202 140 R C 1.005 177.231 176.300 -0.125 0.000 1.047 140 R CA 0.459 56.453 56.100 -0.177 0.000 1.034 140 R CB 0.150 30.358 30.300 -0.153 0.000 0.875 140 R HN 0.388 nan 8.270 nan 0.000 0.473 141 D N 0.664 121.034 120.400 -0.051 0.000 2.149 141 D HA -0.088 4.543 4.640 -0.015 0.000 0.198 141 D C 0.473 176.876 176.300 0.171 0.000 0.990 141 D CA 1.236 55.276 54.000 0.068 0.000 0.839 141 D CB 0.279 41.110 40.800 0.052 0.000 0.948 141 D HN 0.062 nan 8.370 nan 0.000 0.460 142 M N -0.718 118.938 119.600 0.093 0.000 2.644 142 M HA 0.379 4.850 4.480 -0.015 0.000 0.316 142 M C -1.057 175.340 176.300 0.161 0.000 1.200 142 M CA -0.673 54.785 55.300 0.263 0.000 0.944 142 M CB 2.223 35.017 32.600 0.324 0.000 1.691 142 M HN -0.245 nan 8.290 nan 0.000 0.471 143 F N 0.152 120.282 119.950 0.299 0.000 2.539 143 F HA 0.384 4.902 4.527 -0.015 0.000 0.318 143 F C 0.606 176.691 175.800 0.474 0.000 1.135 143 F CA -0.673 57.547 58.000 0.367 0.000 0.915 143 F CB 2.028 41.263 39.000 0.392 0.000 1.176 143 F HN 0.531 nan 8.300 nan 0.000 0.440 144 T N 0.030 114.929 114.554 0.575 0.000 2.862 144 T HA 0.252 4.593 4.350 -0.015 0.000 0.276 144 T C 0.888 175.782 174.700 0.324 0.000 0.974 144 T CA -0.713 61.729 62.100 0.571 0.000 0.966 144 T CB 1.083 70.324 68.868 0.622 0.000 1.072 144 T HN 0.537 nan 8.240 nan 0.000 0.538 145 L N 0.474 121.683 121.223 -0.023 0.000 2.131 145 L HA 0.082 4.413 4.340 -0.015 0.000 0.210 145 L C 2.126 178.994 176.870 -0.004 0.000 1.092 145 L CA 1.824 56.328 54.840 -0.559 0.000 0.759 145 L CB -1.275 40.540 42.059 -0.407 0.000 0.903 145 L HN 0.760 nan 8.230 nan 0.000 0.435 146 E N -0.373 119.992 120.200 0.275 0.000 2.516 146 E HA -0.087 4.254 4.350 -0.015 0.000 0.199 146 E C 1.225 177.998 176.600 0.288 0.000 1.069 146 E CA 0.644 57.221 56.400 0.295 0.000 0.876 146 E CB -0.207 29.644 29.700 0.252 0.000 0.843 146 E HN 0.533 nan 8.360 nan 0.000 0.530 147 D N 0.093 120.681 120.400 0.313 0.000 2.339 147 D HA -0.019 4.612 4.640 -0.015 0.000 0.217 147 D C 0.458 177.048 176.300 0.484 0.000 1.050 147 D CA 0.428 54.651 54.000 0.371 0.000 0.856 147 D CB 0.205 41.145 40.800 0.233 0.000 0.922 147 D HN 0.211 nan 8.370 nan 0.000 0.518 148 T N -1.206 113.540 114.554 0.320 0.000 2.913 148 T HA 0.172 4.513 4.350 -0.015 0.000 0.287 148 T C 1.396 175.954 174.700 -0.237 0.000 1.008 148 T CA -0.785 61.392 62.100 0.129 0.000 1.067 148 T CB 2.031 70.919 68.868 0.033 0.000 0.996 148 T HN -0.181 nan 8.240 nan 0.000 0.513 149 L N 2.129 122.960 121.223 -0.654 0.000 1.997 149 L HA -0.073 4.258 4.340 -0.015 0.000 0.216 149 L C 2.303 178.966 176.870 -0.344 0.000 1.074 149 L CA 1.777 56.008 54.840 -1.014 0.000 0.763 149 L CB -1.082 40.566 42.059 -0.685 0.000 0.890 149 L HN 0.845 nan 8.230 nan 0.000 0.434 150 L N -0.912 120.218 121.223 -0.155 0.000 2.056 150 L HA -0.101 4.230 4.340 -0.015 0.000 0.207 150 L C 2.539 179.492 176.870 0.138 0.000 1.078 150 L CA 1.199 56.036 54.840 -0.004 0.000 0.749 150 L CB -1.371 40.663 42.059 -0.043 0.000 0.901 150 L HN 0.493 nan 8.230 nan 0.000 0.433 151 G N -1.165 107.719 108.800 0.140 0.000 2.408 151 G HA2 -0.332 3.619 3.960 -0.015 0.000 0.217 151 G HA3 -0.332 3.619 3.960 -0.015 0.000 0.217 151 G C 1.503 176.640 174.900 0.395 0.000 1.150 151 G CA 0.516 45.835 45.100 0.366 0.000 0.776 151 G HN 0.329 nan 8.290 nan 0.000 0.542 152 Y N 1.121 121.488 120.300 0.112 0.000 2.224 152 Y HA -0.034 4.507 4.550 -0.015 0.000 0.289 152 Y C 2.556 178.521 175.900 0.108 0.000 1.146 152 Y CA 1.238 59.404 58.100 0.109 0.000 1.182 152 Y CB -0.108 38.394 38.460 0.070 0.000 0.983 152 Y HN 0.103 nan 8.280 nan 0.000 0.524 153 L N -0.774 120.588 121.223 0.233 0.000 2.083 153 L HA -0.197 4.134 4.340 -0.015 0.000 0.209 153 L C 2.442 179.364 176.870 0.087 0.000 1.083 153 L CA 1.390 56.315 54.840 0.142 0.000 0.752 153 L CB -0.679 41.470 42.059 0.150 0.000 0.899 153 L HN 0.340 nan 8.230 nan 0.000 0.433 154 A N -1.841 121.062 122.820 0.138 0.000 2.252 154 A HA 0.000 4.311 4.320 -0.015 0.000 0.213 154 A C 0.506 178.419 177.584 0.549 0.000 1.188 154 A CA -0.269 51.862 52.037 0.157 0.000 0.863 154 A CB -0.142 18.616 19.000 -0.404 0.000 0.893 154 A HN 0.239 nan 8.150 nan 0.000 0.495 155 D N 1.369 122.088 120.400 0.532 0.000 2.531 155 D HA 0.127 4.758 4.640 -0.015 0.000 0.239 155 D C -0.141 176.355 176.300 0.326 0.000 1.144 155 D CA 1.148 55.437 54.000 0.482 0.000 0.869 155 D CB 0.108 41.064 40.800 0.260 0.000 1.160 155 D HN 0.233 nan 8.370 nan 0.000 0.484 156 D N 1.298 121.890 120.400 0.320 0.000 3.076 156 D HA -0.192 4.439 4.640 -0.015 0.000 0.218 156 D C -0.343 176.107 176.300 0.250 0.000 1.156 156 D CA 0.632 54.763 54.000 0.218 0.000 0.921 156 D CB -1.223 39.658 40.800 0.135 0.000 1.113 156 D HN 0.385 nan 8.370 nan 0.000 0.418 157 L N -0.384 121.069 121.223 0.383 0.000 2.334 157 L HA 0.590 4.921 4.340 -0.015 0.000 0.270 157 L C 0.759 177.859 176.870 0.384 0.000 1.018 157 L CA -0.448 54.642 54.840 0.417 0.000 0.811 157 L CB 2.024 44.428 42.059 0.575 0.000 1.271 157 L HN -0.231 nan 8.230 nan 0.000 0.443 158 T N 0.085 114.762 114.554 0.204 0.000 2.887 158 T HA 0.656 4.997 4.350 -0.015 0.000 0.288 158 T C -1.438 173.130 174.700 -0.221 0.000 1.021 158 T CA -0.425 61.620 62.100 -0.091 0.000 1.000 158 T CB 1.455 70.264 68.868 -0.099 0.000 1.034 158 T HN 0.630 nan 8.240 nan 0.000 0.467 159 W N 0.852 121.796 121.300 -0.593 0.000 3.248 159 W HA 0.675 5.328 4.660 -0.013 0.000 0.311 159 W C -1.337 174.779 176.519 -0.671 0.000 1.258 159 W CA -1.280 55.511 57.345 -0.922 0.000 1.191 159 W CB 0.159 28.596 29.460 -1.706 0.000 1.389 159 W HN 1.012 nan 8.180 nan 0.000 0.561 160 c N 0.919 119.289 118.600 -0.383 0.000 3.292 160 c HA 0.984 5.545 4.570 -0.015 0.000 0.338 160 c C 0.289 174.483 174.090 0.172 0.000 1.323 160 c CA -0.028 56.193 56.329 -0.180 0.000 1.232 160 c CB 1.327 43.690 42.510 -0.244 0.000 1.517 160 c HN 1.585 nan 8.230 nan 0.000 0.470 161 G N -0.090 108.903 108.800 0.323 0.000 2.971 161 G HA2 0.800 4.751 3.960 -0.015 0.000 0.235 161 G HA3 0.800 4.751 3.960 -0.015 0.000 0.235 161 G C -1.323 173.675 174.900 0.164 0.000 1.351 161 G CA -0.563 44.694 45.100 0.261 0.000 1.039 161 G HN 0.964 nan 8.290 nan 0.000 0.563 162 E N -0.771 119.506 120.200 0.129 0.000 2.272 162 E HA 0.302 4.643 4.350 -0.015 0.000 0.269 162 E C -1.479 175.196 176.600 0.125 0.000 0.877 162 E CA -0.751 55.726 56.400 0.128 0.000 0.755 162 E CB 2.783 32.539 29.700 0.093 0.000 1.192 162 E HN 0.293 nan 8.360 nan 0.000 0.422 163 F N 2.659 122.623 119.950 0.024 0.000 2.607 163 F HA -0.049 4.472 4.527 -0.009 0.000 0.374 163 F C 0.948 176.777 175.800 0.048 0.000 1.104 163 F CA 0.508 58.545 58.000 0.060 0.000 1.296 163 F CB 0.156 39.229 39.000 0.123 0.000 1.085 163 F HN 0.646 nan 8.300 nan 0.000 0.584 164 D N 2.361 122.269 120.400 -0.820 0.000 2.782 164 D HA -0.238 4.393 4.640 -0.015 0.000 0.231 164 D C -0.215 175.942 176.300 -0.239 0.000 1.163 164 D CA 1.592 55.230 54.000 -0.604 0.000 0.680 164 D CB -0.785 39.544 40.800 -0.785 0.000 1.062 164 D HN 0.853 nan 8.370 nan 0.000 0.425 165 T N -5.320 109.152 114.554 -0.136 0.000 2.887 165 T HA 0.591 4.932 4.350 -0.015 0.000 0.292 165 T C 0.993 175.657 174.700 -0.060 0.000 1.087 165 T CA -0.039 62.018 62.100 -0.073 0.000 1.009 165 T CB 1.692 70.546 68.868 -0.024 0.000 1.203 165 T HN 0.011 nan 8.240 nan 0.000 0.518 166 S N -0.624 115.051 115.700 -0.041 0.000 2.671 166 S HA 0.251 4.712 4.470 -0.015 0.000 0.220 166 S C 0.309 174.907 174.600 -0.004 0.000 0.951 166 S CA -0.518 57.659 58.200 -0.039 0.000 0.932 166 S CB -0.655 62.524 63.200 -0.036 0.000 0.777 166 S HN 0.671 nan 8.310 nan 0.000 0.508 167 K N 1.174 121.588 120.400 0.023 0.000 2.118 167 K HA 0.475 4.786 4.320 -0.015 0.000 0.267 167 K C -0.399 176.244 176.600 0.072 0.000 0.991 167 K CA -0.564 55.763 56.287 0.067 0.000 0.916 167 K CB 1.134 33.682 32.500 0.082 0.000 1.041 167 K HN 0.237 nan 8.250 nan 0.000 0.455 168 I N 2.301 122.920 120.570 0.083 0.000 2.529 168 I HA -0.035 4.125 4.170 -0.015 0.000 0.284 168 I C 0.465 176.508 176.117 -0.123 0.000 1.082 168 I CA -0.308 60.983 61.300 -0.016 0.000 1.406 168 I CB 0.460 38.388 38.000 -0.120 0.000 1.405 168 I HN 0.517 nan 8.210 nan 0.000 0.548 169 N N 5.932 124.573 118.700 -0.099 0.000 2.437 169 N HA 0.092 4.823 4.740 -0.015 0.000 0.243 169 N C -0.066 175.376 175.510 -0.112 0.000 1.041 169 N CA 0.093 53.129 53.050 -0.023 0.000 0.940 169 N CB 0.375 38.912 38.487 0.084 0.000 1.133 169 N HN 0.387 nan 8.380 nan 0.000 0.506 170 Y N 1.418 121.776 120.300 0.097 0.000 2.490 170 Y HA 0.119 4.660 4.550 -0.014 0.000 0.281 170 Y C 1.875 177.817 175.900 0.071 0.000 1.174 170 Y CA 0.184 58.332 58.100 0.080 0.000 1.295 170 Y CB 0.597 39.104 38.460 0.080 0.000 1.062 170 Y HN 0.553 nan 8.280 nan 0.000 0.522 171 Q N -0.343 119.568 119.800 0.185 0.000 2.304 171 Q HA 0.097 4.428 4.340 -0.015 0.000 0.204 171 Q C 0.387 176.461 176.000 0.123 0.000 0.936 171 Q CA 0.854 56.741 55.803 0.141 0.000 0.878 171 Q CB 0.609 29.413 28.738 0.110 0.000 0.983 171 Q HN 0.320 nan 8.270 nan 0.000 0.516 172 S N -1.478 114.308 115.700 0.144 0.000 2.552 172 S HA 0.561 5.022 4.470 -0.015 0.000 0.272 172 S C -1.137 173.616 174.600 0.254 0.000 1.150 172 S CA -1.049 57.260 58.200 0.182 0.000 0.849 172 S CB 1.535 64.853 63.200 0.196 0.000 1.113 172 S HN 0.181 nan 8.310 nan 0.000 0.458 173 c N 1.464 120.152 118.600 0.146 0.000 2.994 173 c HA 0.772 5.333 4.570 -0.015 0.000 0.304 173 c C -2.752 171.201 174.090 -0.229 0.000 1.273 173 c CA -1.353 54.908 56.329 -0.114 0.000 1.537 173 c CB 1.727 44.107 42.510 -0.218 0.000 2.001 173 c HN 0.781 nan 8.230 nan 0.000 0.471 174 P HA 0.108 nan 4.420 nan 0.000 0.264 174 P C -0.968 176.229 177.300 -0.170 0.000 1.193 174 P CA 0.502 63.307 63.100 -0.493 0.000 0.763 174 P CB 0.280 31.531 31.700 -0.748 0.000 0.810 175 D N 2.159 122.545 120.400 -0.025 0.000 2.308 175 D HA 0.030 4.661 4.640 -0.015 0.000 0.251 175 D C 0.844 177.183 176.300 0.066 0.000 1.127 175 D CA -0.290 53.736 54.000 0.044 0.000 0.876 175 D CB 0.370 41.218 40.800 0.080 0.000 1.176 175 D HN 0.359 nan 8.370 nan 0.000 0.446 176 W N 4.747 126.007 121.300 -0.067 0.000 2.305 176 W HA -0.231 4.426 4.660 -0.004 0.000 0.308 176 W C 2.030 178.530 176.519 -0.032 0.000 1.226 176 W CA 1.449 58.760 57.345 -0.056 0.000 1.253 176 W CB 0.080 29.513 29.460 -0.045 0.000 1.146 176 W HN 0.495 nan 8.180 nan 0.000 0.507 177 R N -0.003 120.598 120.500 0.168 0.000 2.090 177 R HA -0.012 4.319 4.340 -0.015 0.000 0.219 177 R C 2.252 178.515 176.300 -0.062 0.000 1.100 177 R CA 1.133 57.221 56.100 -0.020 0.000 0.991 177 R CB -0.269 30.169 30.300 0.229 0.000 0.893 177 R HN 0.059 nan 8.270 nan 0.000 0.443 178 K N -0.157 120.252 120.400 0.015 0.000 2.167 178 K HA -0.027 4.284 4.320 -0.015 0.000 0.203 178 K C 0.819 177.431 176.600 0.021 0.000 1.052 178 K CA 1.055 57.354 56.287 0.021 0.000 0.956 178 K CB 0.219 32.753 32.500 0.057 0.000 0.735 178 K HN 0.243 nan 8.250 nan 0.000 0.451 179 D N -0.381 120.027 120.400 0.013 0.000 2.999 179 D HA 0.059 4.690 4.640 -0.015 0.000 0.273 179 D C 0.729 176.998 176.300 -0.052 0.000 1.485 179 D CA 0.725 54.755 54.000 0.050 0.000 1.101 179 D CB 0.406 41.268 40.800 0.105 0.000 1.109 179 D HN 0.251 nan 8.370 nan 0.000 0.368 180 c N -0.350 118.161 118.600 -0.149 0.000 3.283 180 c HA 0.499 5.060 4.570 -0.015 0.000 0.359 180 c C 1.388 175.318 174.090 -0.267 0.000 1.160 180 c CA -0.387 55.820 56.329 -0.203 0.000 1.232 180 c CB 1.000 43.428 42.510 -0.137 0.000 1.571 180 c HN 0.315 nan 8.230 nan 0.000 0.522 181 S N 0.652 116.143 115.700 -0.349 0.000 2.446 181 S HA -0.037 4.424 4.470 -0.015 0.000 0.225 181 S C 0.545 175.140 174.600 -0.008 0.000 1.016 181 S CA 0.828 58.849 58.200 -0.298 0.000 0.943 181 S CB -0.495 62.452 63.200 -0.423 0.000 0.786 181 S HN 0.825 nan 8.310 nan 0.000 0.508 182 N N 4.108 122.788 118.700 -0.034 0.000 3.259 182 N HA 0.160 4.891 4.740 -0.015 0.000 0.308 182 N C -0.478 175.041 175.510 0.016 0.000 1.334 182 N CA -0.037 53.029 53.050 0.027 0.000 1.202 182 N CB -0.382 38.117 38.487 0.020 0.000 1.485 182 N HN 0.737 nan 8.380 nan 0.000 0.549 183 N N -0.890 117.808 118.700 -0.003 0.000 2.482 183 N HA 0.340 5.071 4.740 -0.015 0.000 0.279 183 N C -2.242 173.248 175.510 -0.034 0.000 1.182 183 N CA -1.415 51.587 53.050 -0.079 0.000 0.969 183 N CB 1.811 40.182 38.487 -0.193 0.000 1.201 183 N HN -0.226 nan 8.380 nan 0.000 0.523 184 P HA -0.114 nan 4.420 nan 0.000 0.216 184 P C 1.593 178.804 177.300 -0.148 0.000 1.150 184 P CA 0.813 63.910 63.100 -0.005 0.000 0.837 184 P CB 0.251 31.831 31.700 -0.200 0.000 0.786 185 V N -0.594 118.962 119.914 -0.596 0.000 2.323 185 V HA -0.169 3.942 4.120 -0.015 0.000 0.244 185 V C 2.379 178.440 176.094 -0.056 0.000 1.041 185 V CA 2.188 64.064 62.300 -0.707 0.000 1.025 185 V CB -1.357 29.985 31.823 -0.801 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N 0.089 115.805 115.700 0.027 0.000 2.368 186 S HA -0.170 4.291 4.470 -0.015 0.000 0.225 186 S C 2.000 176.708 174.600 0.179 0.000 1.030 186 S CA 1.552 59.853 58.200 0.169 0.000 0.999 186 S CB -0.228 63.119 63.200 0.246 0.000 0.844 186 S HN 0.378 nan 8.310 nan 0.000 0.459 187 V N 1.300 121.313 119.914 0.164 0.000 2.427 187 V HA -0.130 3.981 4.120 -0.015 0.000 0.248 187 V C 1.833 177.945 176.094 0.030 0.000 1.051 187 V CA 1.665 64.067 62.300 0.169 0.000 1.048 187 V CB -0.767 31.221 31.823 0.275 0.000 0.666 187 V HN 0.514 nan 8.190 nan 0.000 0.456 188 F N 0.029 119.809 119.950 -0.283 0.000 2.069 188 F HA -0.229 4.288 4.527 -0.016 0.000 0.298 188 F C 2.045 177.586 175.800 -0.432 0.000 1.113 188 F CA 1.891 59.424 58.000 -0.779 0.000 1.214 188 F CB -0.379 38.179 39.000 -0.737 0.000 0.978 188 F HN 0.154 nan 8.300 nan 0.000 0.474 189 W N 0.908 122.218 121.300 0.017 0.000 2.402 189 W HA -0.079 4.571 4.660 -0.017 0.000 0.286 189 W C 2.625 179.047 176.519 -0.162 0.000 1.221 189 W CA 1.112 58.409 57.345 -0.081 0.000 1.257 189 W CB -0.372 29.124 29.460 0.060 0.000 1.120 189 W HN -0.062 nan 8.180 nan 0.000 0.551 190 K N 0.036 120.496 120.400 0.100 0.000 2.032 190 K HA -0.176 4.135 4.320 -0.015 0.000 0.209 190 K C 1.767 178.351 176.600 -0.028 0.000 1.048 190 K CA 2.090 58.404 56.287 0.045 0.000 0.927 190 K CB -0.350 32.191 32.500 0.069 0.000 0.712 190 K HN 0.033 nan 8.250 nan 0.000 0.441 191 T N 1.043 115.526 114.554 -0.119 0.000 2.701 191 T HA -0.125 4.215 4.350 -0.015 0.000 0.263 191 T C 1.936 176.518 174.700 -0.198 0.000 1.040 191 T CA 1.627 63.638 62.100 -0.147 0.000 1.147 191 T CB -0.459 68.305 68.868 -0.174 0.000 0.865 191 T HN 0.282 nan 8.240 nan 0.000 0.426 192 V N 0.721 120.401 119.914 -0.391 0.000 2.407 192 V HA -0.132 3.979 4.120 -0.015 0.000 0.248 192 V C 2.376 178.423 176.094 -0.078 0.000 1.055 192 V CA 1.974 64.073 62.300 -0.335 0.000 1.049 192 V CB -1.274 30.168 31.823 -0.635 0.000 0.662 192 V HN 0.348 nan 8.190 nan 0.000 0.455 193 S N 0.282 115.978 115.700 -0.006 0.000 2.368 193 S HA -0.177 4.284 4.470 -0.015 0.000 0.225 193 S C 2.078 176.753 174.600 0.125 0.000 1.030 193 S CA 2.020 60.281 58.200 0.102 0.000 0.999 193 S CB -0.536 62.718 63.200 0.091 0.000 0.844 193 S HN 0.734 nan 8.310 nan 0.000 0.459 194 R N 1.227 121.764 120.500 0.062 0.000 2.073 194 R HA -0.065 4.266 4.340 -0.015 0.000 0.234 194 R C 2.385 178.722 176.300 0.062 0.000 1.134 194 R CA 1.401 57.535 56.100 0.058 0.000 0.952 194 R CB -0.144 30.174 30.300 0.029 0.000 0.850 194 R HN 0.282 nan 8.270 nan 0.000 0.433 195 R N -0.690 119.839 120.500 0.050 0.000 2.105 195 R HA -0.164 4.167 4.340 -0.015 0.000 0.239 195 R C 2.180 178.548 176.300 0.113 0.000 1.135 195 R CA 1.716 57.848 56.100 0.055 0.000 0.967 195 R CB -0.501 29.814 30.300 0.025 0.000 0.861 195 R HN 0.230 nan 8.270 nan 0.000 0.442 196 F N 1.238 121.181 119.950 -0.012 0.000 2.113 196 F HA -0.077 4.440 4.527 -0.016 0.000 0.297 196 F C 2.306 178.117 175.800 0.019 0.000 1.103 196 F CA 1.272 59.279 58.000 0.010 0.000 1.248 196 F CB -0.467 38.554 39.000 0.036 0.000 0.999 196 F HN -0.010 nan 8.300 nan 0.000 0.475 197 A N -0.248 122.613 122.820 0.069 0.000 1.933 197 A HA -0.189 4.122 4.320 -0.015 0.000 0.218 197 A C 2.072 179.627 177.584 -0.048 0.000 1.175 197 A CA 1.692 53.717 52.037 -0.020 0.000 0.628 197 A CB -0.877 18.160 19.000 0.062 0.000 0.814 197 A HN 0.518 nan 8.150 nan 0.000 0.444 198 E N -0.575 119.615 120.200 -0.016 0.000 2.333 198 E HA -0.042 4.299 4.350 -0.015 0.000 0.198 198 E C 1.873 178.443 176.600 -0.049 0.000 1.007 198 E CA 0.634 57.021 56.400 -0.022 0.000 0.845 198 E CB -0.135 29.564 29.700 -0.002 0.000 0.766 198 E HN 0.655 nan 8.360 nan 0.000 0.507 199 A N 0.899 123.666 122.820 -0.088 0.000 2.095 199 A HA 0.352 4.663 4.320 -0.015 0.000 0.212 199 A C 1.235 178.736 177.584 -0.137 0.000 1.162 199 A CA 0.283 52.255 52.037 -0.108 0.000 0.753 199 A CB 0.195 19.121 19.000 -0.122 0.000 0.840 199 A HN 0.204 nan 8.150 nan 0.000 0.468 200 A N -0.074 122.641 122.820 -0.175 0.000 2.498 200 A HA 0.411 4.722 4.320 -0.015 0.000 0.239 200 A C 0.498 178.024 177.584 -0.096 0.000 1.068 200 A CA 0.488 52.428 52.037 -0.162 0.000 0.766 200 A CB -0.796 18.103 19.000 -0.169 0.000 1.003 200 A HN 1.467 nan 8.150 nan 0.000 0.497 201 c N 0.998 119.550 118.600 -0.079 0.000 3.171 201 c HA 0.892 5.453 4.570 -0.015 0.000 0.308 201 c C -0.005 174.058 174.090 -0.045 0.000 1.334 201 c CA -0.057 56.240 56.329 -0.053 0.000 1.473 201 c CB 0.903 43.388 42.510 -0.040 0.000 1.866 201 c HN 1.114 nan 8.230 nan 0.000 0.465 202 D N 0.097 120.475 120.400 -0.037 0.000 4.235 202 D HA -0.187 4.444 4.640 -0.015 0.000 0.139 202 D C -0.418 175.845 176.300 -0.061 0.000 0.834 202 D CA 1.754 55.735 54.000 -0.032 0.000 1.081 202 D CB -1.158 39.636 40.800 -0.010 0.000 0.567 202 D HN 0.964 nan 8.370 nan 0.000 0.575 203 V N 1.217 121.087 119.914 -0.073 0.000 2.385 203 V HA 0.457 4.568 4.120 -0.015 0.000 0.269 203 V C 0.211 176.145 176.094 -0.266 0.000 1.043 203 V CA -0.558 61.636 62.300 -0.175 0.000 0.906 203 V CB 1.251 32.975 31.823 -0.165 0.000 0.995 203 V HN 0.323 nan 8.190 nan 0.000 0.467 204 V N 5.328 125.066 119.914 -0.294 0.000 2.439 204 V HA 0.397 4.508 4.120 -0.015 0.000 0.282 204 V C -0.257 175.560 176.094 -0.461 0.000 1.039 204 V CA -0.627 61.513 62.300 -0.267 0.000 0.913 204 V CB 1.135 32.875 31.823 -0.138 0.000 0.983 204 V HN 0.903 nan 8.190 nan 0.000 0.460 205 H N 2.120 121.036 119.070 -0.256 0.000 2.472 205 H HA 0.743 5.290 4.556 -0.015 0.000 0.338 205 H C -0.556 174.496 175.328 -0.460 0.000 1.133 205 H CA -0.553 55.188 56.048 -0.513 0.000 1.216 205 H CB 2.032 31.269 29.762 -0.874 0.000 1.497 205 H HN 0.475 nan 8.280 nan 0.000 0.500 206 V N 4.445 124.109 119.914 -0.417 0.000 2.569 206 V HA 0.308 4.419 4.120 -0.015 0.000 0.301 206 V C -0.908 175.003 176.094 -0.305 0.000 1.044 206 V CA -0.642 61.444 62.300 -0.358 0.000 0.874 206 V CB 1.349 32.913 31.823 -0.432 0.000 1.002 206 V HN 0.755 nan 8.190 nan 0.000 0.424 207 M N 7.055 126.546 119.600 -0.182 0.000 2.180 207 M HA 0.534 5.005 4.480 -0.015 0.000 0.358 207 M C -1.048 175.247 176.300 -0.010 0.000 1.233 207 M CA -0.056 55.220 55.300 -0.040 0.000 1.114 207 M CB 1.168 33.782 32.600 0.024 0.000 1.594 207 M HN 0.486 nan 8.290 nan 0.000 0.467 208 L N 1.547 122.783 121.223 0.022 0.000 2.354 208 L HA 0.454 4.785 4.340 -0.015 0.000 0.264 208 L C -0.570 176.326 176.870 0.043 0.000 1.008 208 L CA -1.015 53.853 54.840 0.047 0.000 0.819 208 L CB 2.043 44.153 42.059 0.084 0.000 1.339 208 L HN 0.495 nan 8.230 nan 0.000 0.420 209 D N 0.828 121.256 120.400 0.046 0.000 2.339 209 D HA 0.220 4.851 4.640 -0.015 0.000 0.241 209 D C 0.996 177.301 176.300 0.009 0.000 1.183 209 D CA -0.000 54.014 54.000 0.023 0.000 0.859 209 D CB 1.829 42.644 40.800 0.026 0.000 1.067 209 D HN 0.624 nan 8.370 nan 0.000 0.484 210 G N 2.029 110.815 108.800 -0.024 0.000 2.650 210 G HA2 -0.110 3.841 3.960 -0.015 0.000 0.214 210 G HA3 -0.110 3.841 3.960 -0.015 0.000 0.214 210 G C 0.859 175.716 174.900 -0.071 0.000 1.136 210 G CA 0.454 45.512 45.100 -0.071 0.000 0.789 210 G HN 0.486 nan 8.290 nan 0.000 0.536 211 S N -0.514 115.161 115.700 -0.041 0.000 2.601 211 S HA 0.338 4.798 4.470 -0.015 0.000 0.244 211 S C 1.466 176.059 174.600 -0.011 0.000 1.001 211 S CA -0.606 57.577 58.200 -0.028 0.000 0.984 211 S CB 0.459 63.647 63.200 -0.020 0.000 0.842 211 S HN 0.049 nan 8.310 nan 0.000 0.474 212 R N 1.604 122.102 120.500 -0.005 0.000 2.323 212 R HA 0.242 4.572 4.340 -0.015 0.000 0.198 212 R C 0.707 177.007 176.300 -0.001 0.000 0.988 212 R CA 0.128 56.228 56.100 0.001 0.000 1.041 212 R CB -1.214 29.091 30.300 0.008 0.000 0.926 212 R HN 0.501 nan 8.270 nan 0.000 0.476 213 S N -0.036 115.663 115.700 -0.002 0.000 3.179 213 S HA -0.213 4.248 4.470 -0.015 0.000 0.318 213 S C 0.518 175.119 174.600 0.002 0.000 1.261 213 S CA 1.692 59.892 58.200 -0.000 0.000 1.003 213 S CB -0.650 62.550 63.200 -0.001 0.000 1.094 213 S HN 0.447 nan 8.310 nan 0.000 0.661 214 K N -0.440 119.963 120.400 0.004 0.000 3.481 214 K HA 0.338 4.649 4.320 -0.015 0.000 0.166 214 K C 0.926 177.538 176.600 0.021 0.000 1.032 214 K CA -0.166 56.120 56.287 -0.001 0.000 0.776 214 K CB -0.071 32.413 32.500 -0.028 0.000 0.797 214 K HN 0.208 nan 8.250 nan 0.000 0.516 215 I N 0.547 121.150 120.570 0.054 0.000 2.145 215 I HA -0.243 3.918 4.170 -0.015 0.000 0.244 215 I C 0.864 177.092 176.117 0.184 0.000 1.075 215 I CA 1.556 62.911 61.300 0.091 0.000 1.332 215 I CB -0.158 37.891 38.000 0.082 0.000 1.033 215 I HN 0.240 nan 8.210 nan 0.000 0.410 216 F N 1.530 121.507 119.950 0.044 0.000 2.436 216 F HA 0.433 4.951 4.527 -0.014 0.000 0.340 216 F C -0.498 175.325 175.800 0.038 0.000 1.113 216 F CA -1.465 56.575 58.000 0.066 0.000 1.022 216 F CB 0.990 40.029 39.000 0.065 0.000 1.128 216 F HN -0.144 nan 8.300 nan 0.000 0.466 217 D N 5.024 124.978 120.400 -0.743 0.000 2.481 217 D HA 0.210 4.841 4.640 -0.015 0.000 0.246 217 D C 0.664 176.437 176.300 -0.877 0.000 1.109 217 D CA -0.432 53.195 54.000 -0.621 0.000 0.845 217 D CB 1.500 42.138 40.800 -0.271 0.000 1.160 217 D HN 0.627 nan 8.370 nan 0.000 0.534 218 K N 2.417 122.383 120.400 -0.723 0.000 2.113 218 K HA -0.159 4.152 4.320 -0.015 0.000 0.208 218 K C 0.396 176.832 176.600 -0.274 0.000 1.047 218 K CA 1.405 57.397 56.287 -0.492 0.000 0.928 218 K CB 0.210 32.579 32.500 -0.218 0.000 0.716 218 K HN 0.533 nan 8.250 nan 0.000 0.446 219 D N 0.578 120.851 120.400 -0.213 0.000 2.277 219 D HA -0.073 4.558 4.640 -0.015 0.000 0.208 219 D C 1.104 177.335 176.300 -0.116 0.000 0.962 219 D CA 0.466 54.396 54.000 -0.118 0.000 0.865 219 D CB -0.089 40.659 40.800 -0.086 0.000 0.939 219 D HN 0.256 nan 8.370 nan 0.000 0.510 220 S N -0.114 115.500 115.700 -0.143 0.000 2.598 220 S HA 0.013 4.474 4.470 -0.015 0.000 0.256 220 S C 1.485 176.036 174.600 -0.081 0.000 1.350 220 S CA -0.052 58.074 58.200 -0.123 0.000 0.984 220 S CB 1.013 64.161 63.200 -0.087 0.000 0.930 220 S HN -0.004 nan 8.310 nan 0.000 0.577 221 T N 0.975 115.472 114.554 -0.094 0.000 2.849 221 T HA -0.071 4.270 4.350 -0.015 0.000 0.270 221 T C 1.156 175.873 174.700 0.028 0.000 1.066 221 T CA 1.574 63.645 62.100 -0.048 0.000 1.130 221 T CB -0.628 68.189 68.868 -0.085 0.000 0.864 221 T HN 0.598 nan 8.240 nan 0.000 0.481 222 F N 2.371 122.250 119.950 -0.118 0.000 2.031 222 F HA 0.067 4.585 4.527 -0.015 0.000 0.295 222 F C 2.461 178.252 175.800 -0.016 0.000 1.133 222 F CA 1.389 59.347 58.000 -0.071 0.000 1.188 222 F CB -1.112 37.845 39.000 -0.073 0.000 0.974 222 F HN 0.146 nan 8.300 nan 0.000 0.473 223 G N -0.549 108.090 108.800 -0.269 0.000 2.448 223 G HA2 -0.173 3.778 3.960 -0.015 0.000 0.219 223 G HA3 -0.173 3.778 3.960 -0.015 0.000 0.219 223 G C 1.409 176.195 174.900 -0.190 0.000 1.127 223 G CA 1.236 46.136 45.100 -0.333 0.000 0.766 223 G HN 0.600 nan 8.290 nan 0.000 0.552 224 S N -0.167 115.511 115.700 -0.035 0.000 2.720 224 S HA 0.113 4.574 4.470 -0.015 0.000 0.161 224 S C 1.912 176.646 174.600 0.224 0.000 0.936 224 S CA 0.692 58.995 58.200 0.171 0.000 1.419 224 S CB -0.570 62.685 63.200 0.092 0.000 0.608 224 S HN 0.060 nan 8.310 nan 0.000 0.465 225 V N 2.713 122.704 119.914 0.128 0.000 2.265 225 V HA -0.303 3.808 4.120 -0.015 0.000 0.260 225 V C 2.748 178.891 176.094 0.082 0.000 1.084 225 V CA 2.515 64.875 62.300 0.100 0.000 1.086 225 V CB -2.018 29.844 31.823 0.065 0.000 0.704 225 V HN 0.837 nan 8.190 nan 0.000 0.457 226 G N -1.357 107.469 108.800 0.043 0.000 2.524 226 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.215 226 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.215 226 G C 1.746 176.624 174.900 -0.036 0.000 1.239 226 G CA 1.133 46.275 45.100 0.070 0.000 0.798 226 G HN 0.454 nan 8.290 nan 0.000 0.557 227 V N 0.642 120.387 119.914 -0.281 0.000 2.392 227 V HA -0.229 3.882 4.120 -0.015 0.000 0.249 227 V C 2.545 178.484 176.094 -0.258 0.000 1.059 227 V CA 2.799 64.884 62.300 -0.358 0.000 1.051 227 V CB -0.718 30.729 31.823 -0.627 0.000 0.658 227 V HN 0.622 nan 8.190 nan 0.000 0.455 228 H N -0.236 118.782 119.070 -0.086 0.000 2.495 228 H HA 0.055 4.602 4.556 -0.015 0.000 0.287 228 H C 1.768 177.075 175.328 -0.034 0.000 1.033 228 H CA 1.337 57.352 56.048 -0.055 0.000 1.307 228 H CB 0.071 29.805 29.762 -0.047 0.000 1.401 228 H HN 0.413 nan 8.280 nan 0.000 0.555 229 N N 0.481 119.226 118.700 0.074 0.000 2.230 229 N HA 0.058 4.789 4.740 -0.015 0.000 0.202 229 N C -0.537 174.980 175.510 0.012 0.000 1.119 229 N CA 0.085 53.161 53.050 0.043 0.000 0.851 229 N CB 0.711 39.224 38.487 0.044 0.000 0.990 229 N HN 0.263 nan 8.380 nan 0.000 0.497 230 L N 2.495 123.716 121.223 -0.004 0.000 2.385 230 L HA 0.116 4.447 4.340 -0.015 0.000 0.281 230 L C 0.292 177.152 176.870 -0.017 0.000 1.106 230 L CA -0.205 54.623 54.840 -0.019 0.000 0.856 230 L CB 0.517 42.560 42.059 -0.026 0.000 1.186 230 L HN -0.151 nan 8.230 nan 0.000 0.453 231 Q N 5.097 124.886 119.800 -0.019 0.000 2.288 231 Q HA 0.189 4.520 4.340 -0.015 0.000 0.258 231 Q C -1.764 174.225 176.000 -0.019 0.000 0.957 231 Q CA -1.947 53.846 55.803 -0.015 0.000 0.919 231 Q CB 1.154 29.883 28.738 -0.015 0.000 1.185 231 Q HN 0.342 nan 8.270 nan 0.000 0.408 232 P HA -0.128 nan 4.420 nan 0.000 0.225 232 P C 0.520 177.811 177.300 -0.014 0.000 1.148 232 P CA 1.005 64.096 63.100 -0.015 0.000 0.779 232 P CB 0.502 32.196 31.700 -0.011 0.000 0.780 233 E N -0.528 119.664 120.200 -0.013 0.000 2.274 233 E HA -0.080 4.261 4.350 -0.015 0.000 0.194 233 E C 1.626 178.217 176.600 -0.016 0.000 0.996 233 E CA 1.089 57.481 56.400 -0.013 0.000 0.840 233 E CB -0.287 29.406 29.700 -0.011 0.000 0.772 233 E HN 0.289 nan 8.360 nan 0.000 0.491 234 K N -0.769 119.619 120.400 -0.020 0.000 2.287 234 K HA 0.198 4.509 4.320 -0.015 0.000 0.199 234 K C -0.196 176.386 176.600 -0.029 0.000 1.061 234 K CA 0.171 56.443 56.287 -0.025 0.000 0.976 234 K CB 1.126 33.607 32.500 -0.032 0.000 0.898 234 K HN -0.158 nan 8.250 nan 0.000 0.492 235 V N 2.575 122.471 119.914 -0.031 0.000 2.328 235 V HA 0.111 4.222 4.120 -0.015 0.000 0.278 235 V C 0.792 176.867 176.094 -0.032 0.000 1.021 235 V CA -0.318 61.959 62.300 -0.038 0.000 0.838 235 V CB 1.262 33.059 31.823 -0.042 0.000 0.999 235 V HN 0.229 nan 8.190 nan 0.000 0.447 236 Q N 3.454 123.233 119.800 -0.035 0.000 2.096 236 Q HA 0.022 4.353 4.340 -0.015 0.000 0.197 236 Q C 0.223 176.202 176.000 -0.035 0.000 0.964 236 Q CA 1.109 56.895 55.803 -0.029 0.000 0.838 236 Q CB 0.495 29.218 28.738 -0.025 0.000 0.906 236 Q HN 0.775 nan 8.270 nan 0.000 0.444 237 T N 0.498 115.016 114.554 -0.060 0.000 2.933 237 T HA 0.460 4.801 4.350 -0.015 0.000 0.305 237 T C -1.732 172.895 174.700 -0.121 0.000 1.092 237 T CA -0.679 61.372 62.100 -0.081 0.000 1.008 237 T CB 1.874 70.680 68.868 -0.104 0.000 1.102 237 T HN 0.166 nan 8.240 nan 0.000 0.469 238 L N 2.493 123.657 121.223 -0.099 0.000 2.298 238 L HA 0.611 4.942 4.340 -0.015 0.000 0.284 238 L C -0.256 176.452 176.870 -0.270 0.000 1.013 238 L CA -0.300 54.464 54.840 -0.127 0.000 0.824 238 L CB 1.114 43.193 42.059 0.033 0.000 1.221 238 L HN 0.725 nan 8.230 nan 0.000 0.418 239 E N 4.281 124.259 120.200 -0.370 0.000 2.133 239 E HA 0.696 5.037 4.350 -0.015 0.000 0.274 239 E C -1.225 175.170 176.600 -0.342 0.000 0.930 239 E CA -0.787 55.390 56.400 -0.372 0.000 0.770 239 E CB 1.426 30.988 29.700 -0.230 0.000 1.104 239 E HN 0.803 nan 8.360 nan 0.000 0.403 240 A N 4.826 127.470 122.820 -0.294 0.000 2.301 240 A HA 0.436 4.747 4.320 -0.015 0.000 0.312 240 A C -1.369 176.257 177.584 0.071 0.000 1.182 240 A CA -0.639 51.314 52.037 -0.140 0.000 0.826 240 A CB 0.461 19.462 19.000 0.003 0.000 1.134 240 A HN 0.594 nan 8.150 nan 0.000 0.501 241 W N 2.773 124.007 121.300 -0.110 0.000 2.294 241 W HA 0.471 5.122 4.660 -0.015 0.000 0.314 241 W C -0.779 175.653 176.519 -0.144 0.000 1.044 241 W CA -1.165 56.078 57.345 -0.170 0.000 1.284 241 W CB 1.001 30.310 29.460 -0.252 0.000 1.231 241 W HN 0.344 nan 8.180 nan 0.000 0.419 242 V N 6.465 126.425 119.914 0.078 0.000 2.368 242 V HA 0.157 4.268 4.120 -0.015 0.000 0.266 242 V C 0.454 176.557 176.094 0.015 0.000 1.045 242 V CA -0.634 61.689 62.300 0.038 0.000 0.899 242 V CB 0.373 32.217 31.823 0.035 0.000 1.006 242 V HN 0.143 nan 8.190 nan 0.000 0.470 243 I N 4.656 125.227 120.570 0.002 0.000 2.363 243 I HA 0.203 4.364 4.170 -0.015 0.000 0.292 243 I C 0.462 176.603 176.117 0.040 0.000 1.075 243 I CA -0.311 60.984 61.300 -0.008 0.000 1.333 243 I CB -0.007 37.979 38.000 -0.023 0.000 1.415 243 I HN 0.569 nan 8.210 nan 0.000 0.502 244 H N 4.787 123.820 119.070 -0.061 0.000 3.086 244 H HA 0.183 4.730 4.556 -0.015 0.000 0.265 244 H C 1.434 176.771 175.328 0.015 0.000 1.092 244 H CA 0.354 56.405 56.048 0.005 0.000 1.487 244 H CB 0.714 30.516 29.762 0.068 0.000 1.514 244 H HN 0.779 nan 8.280 nan 0.000 0.497 245 G N 2.784 111.615 108.800 0.051 0.000 2.494 245 G HA2 -0.018 3.933 3.960 -0.015 0.000 0.216 245 G HA3 -0.018 3.933 3.960 -0.015 0.000 0.216 245 G C 1.061 175.995 174.900 0.057 0.000 1.140 245 G CA 0.315 45.442 45.100 0.045 0.000 0.801 245 G HN 0.738 nan 8.290 nan 0.000 0.536 246 G N -0.062 108.769 108.800 0.053 0.000 2.554 246 G HA2 0.330 4.281 3.960 -0.015 0.000 0.238 246 G HA3 0.330 4.281 3.960 -0.015 0.000 0.238 246 G C -0.010 174.947 174.900 0.096 0.000 1.259 246 G CA -0.637 44.498 45.100 0.059 0.000 0.843 246 G HN 0.230 nan 8.290 nan 0.000 0.582 247 R N 1.870 122.408 120.500 0.065 0.000 2.630 247 R HA 0.097 4.427 4.340 -0.015 0.000 0.286 247 R C 1.049 177.384 176.300 0.059 0.000 1.391 247 R CA 0.467 56.600 56.100 0.054 0.000 1.027 247 R CB -1.031 29.289 30.300 0.034 0.000 1.099 247 R HN 0.778 nan 8.270 nan 0.000 0.525 248 E N 1.115 121.357 120.200 0.071 0.000 3.148 248 E HA -0.279 4.062 4.350 -0.015 0.000 0.342 248 E C -0.696 175.918 176.600 0.023 0.000 1.461 248 E CA 1.793 58.218 56.400 0.040 0.000 1.588 248 E CB -1.171 28.533 29.700 0.008 0.000 1.798 248 E HN 0.832 nan 8.360 nan 0.000 0.512 249 D N 2.523 122.899 120.400 -0.040 0.000 2.433 249 D HA 0.166 4.797 4.640 -0.015 0.000 0.274 249 D C -0.098 176.188 176.300 -0.024 0.000 1.344 249 D CA 0.561 54.503 54.000 -0.096 0.000 0.989 249 D CB 0.134 40.878 40.800 -0.093 0.000 1.116 249 D HN 0.249 nan 8.370 nan 0.000 0.533 250 S N 1.856 117.565 115.700 0.016 0.000 2.894 250 S HA 0.707 5.168 4.470 -0.015 0.000 0.298 250 S C 0.181 174.872 174.600 0.150 0.000 1.054 250 S CA -1.062 57.222 58.200 0.140 0.000 0.903 250 S CB 0.848 64.236 63.200 0.315 0.000 1.356 250 S HN 0.387 nan 8.310 nan 0.000 0.626 251 R N 1.266 121.895 120.500 0.215 0.000 2.549 251 R HA 0.436 4.767 4.340 -0.015 0.000 0.267 251 R C -0.675 175.812 176.300 0.311 0.000 1.045 251 R CA -0.704 55.507 56.100 0.185 0.000 1.115 251 R CB 0.205 30.570 30.300 0.109 0.000 1.121 251 R HN 0.408 nan 8.270 nan 0.000 0.543 252 D N 1.619 122.154 120.400 0.225 0.000 2.398 252 D HA -0.005 4.626 4.640 -0.015 0.000 0.250 252 D C 0.473 176.872 176.300 0.164 0.000 1.287 252 D CA 0.224 54.359 54.000 0.225 0.000 0.992 252 D CB 0.426 41.318 40.800 0.153 0.000 1.071 252 D HN 0.446 nan 8.370 nan 0.000 0.514 253 L N 2.443 123.772 121.223 0.176 0.000 2.551 253 L HA -0.077 4.254 4.340 -0.015 0.000 0.228 253 L C 2.174 179.095 176.870 0.084 0.000 1.153 253 L CA 0.049 54.938 54.840 0.081 0.000 0.851 253 L CB -0.029 42.015 42.059 -0.025 0.000 0.959 253 L HN 0.478 nan 8.230 nan 0.000 0.451 254 c N -0.483 118.178 118.600 0.101 0.000 2.500 254 c HA -0.065 4.496 4.570 -0.015 0.000 0.273 254 c C 2.224 176.383 174.090 0.115 0.000 1.428 254 c CA 0.250 56.648 56.329 0.116 0.000 1.766 254 c CB -0.660 41.911 42.510 0.102 0.000 1.817 254 c HN 0.501 nan 8.230 nan 0.000 0.543 255 Q N 0.392 120.246 119.800 0.091 0.000 2.247 255 Q HA 0.149 4.480 4.340 -0.015 0.000 0.204 255 Q C 0.420 176.454 176.000 0.056 0.000 0.872 255 Q CA 0.036 55.882 55.803 0.072 0.000 0.951 255 Q CB -0.132 28.645 28.738 0.064 0.000 1.099 255 Q HN 0.583 nan 8.270 nan 0.000 0.501 256 D N 0.207 120.642 120.400 0.060 0.000 2.455 256 D HA -0.033 4.598 4.640 -0.015 0.000 0.241 256 D C -1.618 174.708 176.300 0.044 0.000 1.138 256 D CA -1.539 52.490 54.000 0.049 0.000 0.877 256 D CB 1.426 42.256 40.800 0.050 0.000 1.187 256 D HN -0.045 nan 8.370 nan 0.000 0.451 257 P HA -0.250 nan 4.420 nan 0.000 0.222 257 P C 1.375 178.701 177.300 0.043 0.000 1.157 257 P CA 2.545 65.663 63.100 0.030 0.000 0.905 257 P CB -0.138 31.579 31.700 0.028 0.000 0.792 258 T N -3.963 110.635 114.554 0.073 0.000 2.951 258 T HA -0.072 4.269 4.350 -0.015 0.000 0.268 258 T C 1.719 176.496 174.700 0.128 0.000 1.073 258 T CA 0.828 63.013 62.100 0.142 0.000 1.134 258 T CB -0.913 68.060 68.868 0.174 0.000 0.884 258 T HN -0.090 nan 8.240 nan 0.000 0.479 259 I N 1.514 122.123 120.570 0.065 0.000 2.252 259 I HA -0.036 4.125 4.170 -0.015 0.000 0.245 259 I C 2.489 178.507 176.117 -0.165 0.000 1.102 259 I CA 1.061 62.359 61.300 -0.005 0.000 1.385 259 I CB -0.996 37.066 38.000 0.103 0.000 1.064 259 I HN 0.238 nan 8.210 nan 0.000 0.414 260 K N 0.923 121.271 120.400 -0.087 0.000 2.152 260 K HA -0.217 4.093 4.320 -0.015 0.000 0.206 260 K C 1.920 178.412 176.600 -0.180 0.000 1.048 260 K CA 1.169 57.382 56.287 -0.124 0.000 0.933 260 K CB -0.296 32.175 32.500 -0.048 0.000 0.721 260 K HN 0.500 nan 8.250 nan 0.000 0.447 261 E N 0.807 120.933 120.200 -0.123 0.000 2.028 261 E HA -0.169 4.172 4.350 -0.015 0.000 0.191 261 E C 2.025 178.473 176.600 -0.252 0.000 0.988 261 E CA 0.620 56.962 56.400 -0.096 0.000 0.799 261 E CB -0.028 29.713 29.700 0.068 0.000 0.755 261 E HN 0.063 nan 8.360 nan 0.000 0.447 262 L N 1.837 122.765 121.223 -0.493 0.000 2.131 262 L HA -0.172 4.159 4.340 -0.015 0.000 0.210 262 L C 2.187 178.592 176.870 -0.775 0.000 1.092 262 L CA 2.061 56.404 54.840 -0.828 0.000 0.759 262 L CB -0.545 40.732 42.059 -1.303 0.000 0.903 262 L HN 0.244 nan 8.230 nan 0.000 0.435 263 E N -1.010 118.600 120.200 -0.983 0.000 2.038 263 E HA -0.239 4.102 4.350 -0.015 0.000 0.195 263 E C 2.126 178.482 176.600 -0.407 0.000 1.000 263 E CA 1.627 57.468 56.400 -0.931 0.000 0.803 263 E CB -0.144 29.096 29.700 -0.766 0.000 0.750 263 E HN 0.542 nan 8.360 nan 0.000 0.448 264 S N 0.102 115.626 115.700 -0.294 0.000 2.400 264 S HA -0.139 4.322 4.470 -0.015 0.000 0.232 264 S C 1.855 176.365 174.600 -0.150 0.000 1.025 264 S CA 1.069 59.168 58.200 -0.168 0.000 0.993 264 S CB -0.213 62.916 63.200 -0.119 0.000 0.808 264 S HN 0.291 nan 8.310 nan 0.000 0.478 265 I N 1.586 122.038 120.570 -0.197 0.000 2.162 265 I HA -0.158 4.003 4.170 -0.015 0.000 0.238 265 I C 2.265 178.297 176.117 -0.141 0.000 1.076 265 I CA 1.242 62.448 61.300 -0.157 0.000 1.353 265 I CB -0.508 37.378 38.000 -0.189 0.000 1.063 265 I HN 0.322 nan 8.210 nan 0.000 0.408 266 I N -1.610 118.858 120.570 -0.169 0.000 2.614 266 I HA -0.129 4.032 4.170 -0.015 0.000 0.258 266 I C 2.439 178.521 176.117 -0.059 0.000 1.189 266 I CA 1.110 62.349 61.300 -0.102 0.000 1.462 266 I CB -0.503 37.461 38.000 -0.060 0.000 1.092 266 I HN 0.009 nan 8.210 nan 0.000 0.442 267 S N 1.409 117.068 115.700 -0.069 0.000 2.370 267 S HA -0.208 4.253 4.470 -0.015 0.000 0.226 267 S C 1.961 176.541 174.600 -0.033 0.000 1.033 267 S CA 1.904 60.080 58.200 -0.040 0.000 1.011 267 S CB -0.324 62.847 63.200 -0.049 0.000 0.852 267 S HN 0.427 nan 8.310 nan 0.000 0.457 268 K N 1.447 121.823 120.400 -0.041 0.000 2.032 268 K HA 0.030 4.341 4.320 -0.015 0.000 0.209 268 K C 1.867 178.455 176.600 -0.020 0.000 1.048 268 K CA 1.162 57.432 56.287 -0.028 0.000 0.927 268 K CB -0.111 32.373 32.500 -0.027 0.000 0.712 268 K HN 0.156 nan 8.250 nan 0.000 0.441 269 R N 0.252 120.738 120.500 -0.025 0.000 2.369 269 R HA -0.018 4.313 4.340 -0.015 0.000 0.200 269 R C 0.175 176.466 176.300 -0.015 0.000 1.046 269 R CA 0.646 56.735 56.100 -0.017 0.000 1.057 269 R CB -0.509 29.776 30.300 -0.024 0.000 0.888 269 R HN 0.335 nan 8.270 nan 0.000 0.474 270 N N -0.070 118.621 118.700 -0.015 0.000 2.815 270 N HA -0.160 4.571 4.740 -0.015 0.000 0.249 270 N C -1.144 174.361 175.510 -0.008 0.000 1.114 270 N CA 0.562 53.606 53.050 -0.010 0.000 0.717 270 N CB -0.979 37.503 38.487 -0.008 0.000 1.074 270 N HN 0.215 nan 8.380 nan 0.000 0.555 271 I N 0.706 121.272 120.570 -0.008 0.000 2.493 271 I HA 0.256 4.417 4.170 -0.015 0.000 0.298 271 I C 0.663 176.793 176.117 0.022 0.000 0.998 271 I CA -0.825 60.475 61.300 -0.000 0.000 1.137 271 I CB 1.707 39.703 38.000 -0.007 0.000 1.310 271 I HN 0.058 nan 8.210 nan 0.000 0.445 272 Q N 3.750 123.564 119.800 0.024 0.000 2.354 272 Q HA 0.355 4.685 4.340 -0.015 0.000 0.244 272 Q C -1.250 174.810 176.000 0.100 0.000 0.969 272 Q CA -0.173 55.658 55.803 0.047 0.000 0.885 272 Q CB 1.604 30.350 28.738 0.014 0.000 1.241 272 Q HN 0.419 nan 8.270 nan 0.000 0.461 273 F N 0.824 120.745 119.950 -0.048 0.000 2.493 273 F HA 0.439 4.957 4.527 -0.015 0.000 0.329 273 F C -0.620 175.160 175.800 -0.033 0.000 1.126 273 F CA -0.414 57.554 58.000 -0.053 0.000 0.937 273 F CB 1.813 40.775 39.000 -0.064 0.000 1.146 273 F HN 0.415 nan 8.300 nan 0.000 0.442 274 S N 5.236 120.462 115.700 -0.790 0.000 2.542 274 S HA 0.794 5.255 4.470 -0.015 0.000 0.293 274 S C -1.525 172.558 174.600 -0.862 0.000 1.089 274 S CA -0.460 57.388 58.200 -0.587 0.000 0.961 274 S CB 1.309 64.346 63.200 -0.271 0.000 1.062 274 S HN 0.932 nan 8.310 nan 0.000 0.483 275 c N 3.535 121.882 118.600 -0.422 0.000 2.783 275 c HA 0.834 5.395 4.570 -0.015 0.000 0.312 275 c C -1.590 172.467 174.090 -0.055 0.000 1.182 275 c CA -0.470 55.719 56.329 -0.232 0.000 1.432 275 c CB 0.849 43.307 42.510 -0.087 0.000 1.933 275 c HN 1.036 nan 8.230 nan 0.000 0.473 276 K N 3.315 123.720 120.400 0.009 0.000 2.464 276 K HA 0.495 4.806 4.320 -0.015 0.000 0.253 276 K C -0.981 175.550 176.600 -0.116 0.000 0.933 276 K CA -0.418 55.840 56.287 -0.049 0.000 0.801 276 K CB 1.484 33.942 32.500 -0.069 0.000 1.271 276 K HN 0.700 nan 8.250 nan 0.000 0.430 277 N N 2.474 121.019 118.700 -0.259 0.000 2.455 277 N HA 0.310 5.041 4.740 -0.015 0.000 0.280 277 N C -0.672 174.440 175.510 -0.663 0.000 1.055 277 N CA -0.162 52.621 53.050 -0.444 0.000 0.961 277 N CB 1.142 39.165 38.487 -0.772 0.000 1.121 277 N HN 0.403 nan 8.380 nan 0.000 0.476 278 I N 3.630 123.889 120.570 -0.518 0.000 2.361 278 I HA 0.106 4.267 4.170 -0.015 0.000 0.282 278 I C 0.508 176.371 176.117 -0.424 0.000 1.075 278 I CA -0.508 60.460 61.300 -0.553 0.000 1.205 278 I CB 0.202 37.791 38.000 -0.685 0.000 1.406 278 I HN 0.459 nan 8.210 nan 0.000 0.481 279 Y N 4.211 124.297 120.300 -0.357 0.000 2.070 279 Y HA -0.139 4.402 4.550 -0.015 0.000 0.279 279 Y C 2.135 177.941 175.900 -0.157 0.000 1.134 279 Y CA 1.100 58.937 58.100 -0.439 0.000 1.113 279 Y CB -0.352 37.879 38.460 -0.383 0.000 0.981 279 Y HN 0.513 nan 8.280 nan 0.000 0.487 280 R N 1.413 121.957 120.500 0.073 0.000 2.287 280 R HA 0.303 4.634 4.340 -0.015 0.000 0.327 280 R C -2.355 173.996 176.300 0.084 0.000 1.109 280 R CA -1.632 54.511 56.100 0.072 0.000 1.013 280 R CB -1.002 nan 30.300 nan 0.000 1.126 280 R HN 0.143 nan 8.270 nan 0.000 0.503 281 P HA -0.243 nan 4.420 nan 0.000 0.217 281 P C 0.682 178.093 177.300 0.185 0.000 1.148 281 P CA 1.562 64.738 63.100 0.126 0.000 0.828 281 P CB 0.419 32.168 31.700 0.082 0.000 0.783 282 D N 0.099 120.569 120.400 0.116 0.000 2.097 282 D HA -0.179 4.452 4.640 -0.015 0.000 0.197 282 D C 1.632 177.981 176.300 0.083 0.000 0.984 282 D CA 1.367 55.419 54.000 0.087 0.000 0.826 282 D CB -0.808 40.026 40.800 0.057 0.000 0.973 282 D HN 0.165 nan 8.370 nan 0.000 0.460 283 K N -0.368 120.084 120.400 0.088 0.000 2.057 283 K HA -0.107 4.204 4.320 -0.015 0.000 0.207 283 K C 2.150 178.804 176.600 0.090 0.000 1.049 283 K CA 0.921 57.250 56.287 0.071 0.000 0.931 283 K CB -0.416 32.123 32.500 0.065 0.000 0.714 283 K HN 0.068 nan 8.250 nan 0.000 0.440 284 F N 2.070 122.008 119.950 -0.021 0.000 2.065 284 F HA -0.262 4.256 4.527 -0.015 0.000 0.298 284 F C 1.789 177.592 175.800 0.004 0.000 1.112 284 F CA 1.515 59.495 58.000 -0.034 0.000 1.212 284 F CB -0.378 38.583 39.000 -0.066 0.000 0.975 284 F HN -0.069 nan 8.300 nan 0.000 0.476 285 L N -0.355 120.832 121.223 -0.060 0.000 2.046 285 L HA -0.241 4.089 4.340 -0.015 0.000 0.208 285 L C 2.538 179.325 176.870 -0.139 0.000 1.077 285 L CA 1.601 56.359 54.840 -0.137 0.000 0.747 285 L CB -0.737 41.332 42.059 0.017 0.000 0.896 285 L HN 0.233 nan 8.230 nan 0.000 0.432 286 Q N -0.895 118.861 119.800 -0.074 0.000 2.119 286 Q HA -0.203 4.128 4.340 -0.015 0.000 0.201 286 Q C 2.335 178.279 176.000 -0.093 0.000 0.972 286 Q CA 1.574 57.337 55.803 -0.066 0.000 0.847 286 Q CB -0.672 28.048 28.738 -0.030 0.000 0.903 286 Q HN 0.525 nan 8.270 nan 0.000 0.433 287 C N -1.302 117.930 119.300 -0.113 0.000 2.432 287 C HA -0.086 4.365 4.460 -0.015 0.000 0.277 287 C C 2.485 177.369 174.990 -0.176 0.000 1.249 287 C CA 0.976 59.920 59.018 -0.124 0.000 1.725 287 C CB -0.954 26.723 27.740 -0.106 0.000 2.028 287 C HN 0.382 nan 8.230 nan 0.000 0.477 288 V N 1.006 120.746 119.914 -0.290 0.000 2.332 288 V HA -0.231 3.880 4.120 -0.015 0.000 0.248 288 V C 2.526 178.493 176.094 -0.212 0.000 1.055 288 V CA 2.329 64.453 62.300 -0.294 0.000 1.038 288 V CB -0.719 30.852 31.823 -0.421 0.000 0.651 288 V HN 0.573 nan 8.190 nan 0.000 0.450 289 K N 0.174 120.467 120.400 -0.179 0.000 2.063 289 K HA -0.133 4.178 4.320 -0.015 0.000 0.208 289 K C 0.932 177.471 176.600 -0.102 0.000 1.048 289 K CA 1.462 57.670 56.287 -0.131 0.000 0.928 289 K CB -0.068 32.371 32.500 -0.101 0.000 0.713 289 K HN 0.458 nan 8.250 nan 0.000 0.442 290 N N -0.855 117.790 118.700 -0.091 0.000 2.558 290 N HA 0.170 4.901 4.740 -0.015 0.000 0.285 290 N C -2.658 172.814 175.510 -0.064 0.000 1.112 290 N CA -2.001 51.008 53.050 -0.069 0.000 0.857 290 N CB 1.731 40.186 38.487 -0.053 0.000 1.376 290 N HN -0.290 nan 8.380 nan 0.000 0.526 291 P HA -0.056 nan 4.420 nan 0.000 0.223 291 P C -0.389 176.890 177.300 -0.035 0.000 1.144 291 P CA 1.209 64.280 63.100 -0.048 0.000 0.783 291 P CB 0.265 31.941 31.700 -0.040 0.000 0.771 292 E N -0.779 119.401 120.200 -0.033 0.000 2.499 292 E HA 0.126 4.467 4.350 -0.015 0.000 0.207 292 E C -0.285 176.300 176.600 -0.024 0.000 1.034 292 E CA -0.184 56.200 56.400 -0.025 0.000 1.098 292 E CB 0.048 29.734 29.700 -0.023 0.000 1.148 292 E HN 0.193 nan 8.360 nan 0.000 0.447 293 D N 0.313 120.697 120.400 -0.027 0.000 2.299 293 D HA 0.178 4.809 4.640 -0.015 0.000 0.243 293 D C 0.635 176.924 176.300 -0.018 0.000 0.982 293 D CA 0.119 54.105 54.000 -0.024 0.000 0.924 293 D CB 1.202 41.985 40.800 -0.029 0.000 1.238 293 D HN 0.056 nan 8.370 nan 0.000 0.484 294 S N 1.680 117.371 115.700 -0.014 0.000 4.037 294 S HA -0.324 4.137 4.470 -0.015 0.000 0.541 294 S C 0.509 175.105 174.600 -0.007 0.000 1.833 294 S CA 1.208 59.403 58.200 -0.009 0.000 4.032 294 S CB -1.916 61.280 63.200 -0.006 0.000 1.234 294 S HN 1.052 nan 8.310 nan 0.000 0.625 295 S N 0.339 116.037 115.700 -0.003 0.000 2.835 295 S HA 0.597 5.058 4.470 -0.015 0.000 0.194 295 S C 0.431 175.031 174.600 0.000 0.000 1.364 295 S CA -0.383 57.816 58.200 -0.001 0.000 1.167 295 S CB -0.552 62.649 63.200 0.002 0.000 1.223 295 S HN 0.820 nan 8.310 nan 0.000 0.512 296 C N 0.000 119.296 119.300 -0.007 0.000 2.653 296 C HA 0.000 4.451 4.460 -0.015 0.000 0.325 296 C CA 0.000 59.011 59.018 -0.011 0.000 1.963 296 C CB 0.000 27.727 27.740 -0.022 0.000 2.134 296 C HN 0.000 nan 8.230 nan 0.000 0.568