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 2h8m_1_B DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIXXXXXXE DATA SEQUENCE FLNKMTEXXX XXXXTSELIG QFGVGFYSAF LVADKVIVTS KHNNDTQHIW DATA SEQUENCE ESDSNEFSVI ADPRGNTLGR GTTITLVLKE EASDYLELDT IKNLVKKYSQ DATA SEQUENCE FINFPIYVWS SKTXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKTVWDW ELMN 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.482 176.600 -0.196 0.000 1.382 74 E CA 0.000 56.342 56.400 -0.096 0.000 0.976 74 E CB 0.000 29.708 29.700 0.013 0.000 0.812 75 K N 0.931 121.072 120.400 -0.433 0.000 2.130 75 K HA 0.595 4.915 4.320 -0.000 0.000 0.268 75 K C -0.866 175.250 176.600 -0.806 0.000 0.983 75 K CA -0.069 55.960 56.287 -0.430 0.000 0.893 75 K CB 1.060 33.383 32.500 -0.296 0.000 1.066 75 K HN -0.191 nan 8.250 nan 0.000 0.450 76 F N 0.269 119.807 119.950 -0.686 0.000 2.613 76 F HA 0.508 5.035 4.527 -0.000 0.000 0.310 76 F C -0.178 175.095 175.800 -0.880 0.000 1.085 76 F CA -1.085 56.397 58.000 -0.863 0.000 0.945 76 F CB 1.711 39.879 39.000 -1.387 0.000 1.298 76 F HN 0.472 nan 8.300 nan 0.000 0.455 77 A N 1.381 124.024 122.820 -0.296 0.000 2.306 77 A HA 0.784 5.104 4.320 -0.000 0.000 0.330 77 A C -1.136 176.447 177.584 -0.002 0.000 1.146 77 A CA -0.491 51.462 52.037 -0.140 0.000 0.827 77 A CB 0.419 19.407 19.000 -0.019 0.000 1.178 77 A HN 0.580 nan 8.150 nan 0.000 0.490 78 F N 0.602 120.678 119.950 0.210 0.000 2.410 78 F HA 0.240 4.767 4.527 -0.000 0.000 0.334 78 F C 1.297 177.208 175.800 0.185 0.000 1.134 78 F CA 0.481 58.665 58.000 0.306 0.000 1.227 78 F CB 0.841 39.990 39.000 0.249 0.000 1.194 78 F HN 0.674 nan 8.300 nan 0.000 0.571 79 Q N 1.448 121.491 119.800 0.406 0.000 2.392 79 Q HA 0.169 4.509 4.340 -0.000 0.000 0.262 79 Q C 0.959 177.077 176.000 0.195 0.000 1.003 79 Q CA 0.118 56.068 55.803 0.245 0.000 0.888 79 Q CB 1.329 30.197 28.738 0.218 0.000 1.260 79 Q HN 0.909 nan 8.270 nan 0.000 0.435 80 A N 3.461 126.360 122.820 0.132 0.000 1.908 80 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 80 A C 1.605 179.232 177.584 0.070 0.000 1.181 80 A CA 1.992 54.083 52.037 0.089 0.000 0.627 80 A CB -0.446 18.594 19.000 0.067 0.000 0.818 80 A HN 0.887 nan 8.150 nan 0.000 0.445 81 E N -0.298 119.955 120.200 0.087 0.000 2.110 81 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 81 E C 1.962 178.599 176.600 0.062 0.000 0.988 81 E CA 1.240 57.690 56.400 0.083 0.000 0.804 81 E CB -0.510 29.259 29.700 0.115 0.000 0.745 81 E HN 0.400 nan 8.360 nan 0.000 0.458 82 V N 1.586 121.539 119.914 0.066 0.000 2.427 82 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 82 V C 1.726 177.685 176.094 -0.225 0.000 1.051 82 V CA 1.553 63.820 62.300 -0.056 0.000 1.048 82 V CB -0.521 31.343 31.823 0.068 0.000 0.666 82 V HN 0.266 nan 8.190 nan 0.000 0.456 83 N N 0.662 119.287 118.700 -0.125 0.000 2.120 83 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 83 N C 1.988 177.412 175.510 -0.143 0.000 1.024 83 N CA 1.414 54.360 53.050 -0.173 0.000 0.852 83 N CB -0.316 38.135 38.487 -0.059 0.000 1.003 83 N HN 0.506 nan 8.380 nan 0.000 0.424 84 R N 0.457 120.914 120.500 -0.072 0.000 2.075 84 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 84 R C 2.285 178.554 176.300 -0.051 0.000 1.126 84 R CA 0.932 57.003 56.100 -0.049 0.000 0.963 84 R CB -0.334 29.959 30.300 -0.013 0.000 0.858 84 R HN 0.266 nan 8.270 nan 0.000 0.435 85 M N 0.522 120.097 119.600 -0.041 0.000 2.117 85 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 85 M C 2.176 178.448 176.300 -0.047 0.000 1.065 85 M CA 1.676 56.986 55.300 0.017 0.000 1.114 85 M CB 0.033 32.693 32.600 0.099 0.000 1.361 85 M HN 0.113 nan 8.290 nan 0.000 0.408 86 M N -0.096 119.366 119.600 -0.230 0.000 2.108 86 M HA -0.258 4.222 4.480 -0.000 0.000 0.261 86 M C 1.993 178.237 176.300 -0.094 0.000 1.066 86 M CA 1.853 57.019 55.300 -0.223 0.000 1.107 86 M CB -0.429 31.914 32.600 -0.428 0.000 1.356 86 M HN 0.247 nan 8.290 nan 0.000 0.406 87 K N 0.341 120.679 120.400 -0.103 0.000 2.057 87 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 87 K C 1.897 178.479 176.600 -0.030 0.000 1.050 87 K CA 1.077 57.325 56.287 -0.065 0.000 0.935 87 K CB -0.211 32.248 32.500 -0.068 0.000 0.715 87 K HN 0.294 nan 8.250 nan 0.000 0.439 88 L N 0.904 122.111 121.223 -0.026 0.000 2.012 88 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 88 L C 2.375 179.251 176.870 0.010 0.000 1.073 88 L CA 1.291 56.117 54.840 -0.024 0.000 0.748 88 L CB -0.407 41.622 42.059 -0.049 0.000 0.891 88 L HN 0.195 nan 8.230 nan 0.000 0.431 89 I N -0.268 120.338 120.570 0.060 0.000 2.179 89 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 89 I C 2.431 178.597 176.117 0.082 0.000 1.088 89 I CA 1.552 62.917 61.300 0.108 0.000 1.357 89 I CB -0.218 37.898 38.000 0.194 0.000 1.051 89 I HN 0.190 nan 8.210 nan 0.000 0.409 90 I N 0.881 121.490 120.570 0.066 0.000 2.226 90 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 90 I C 2.012 178.150 176.117 0.036 0.000 1.100 90 I CA 1.300 62.633 61.300 0.055 0.000 1.374 90 I CB -0.497 37.525 38.000 0.037 0.000 1.057 90 I HN 0.328 nan 8.210 nan 0.000 0.413 91 N N 0.367 119.079 118.700 0.019 0.000 2.409 91 N HA -0.101 4.639 4.740 -0.000 0.000 0.179 91 N C 2.005 177.524 175.510 0.014 0.000 1.032 91 N CA 1.531 54.587 53.050 0.010 0.000 0.898 91 N CB -0.166 38.318 38.487 -0.005 0.000 0.971 91 N HN 0.406 nan 8.380 nan 0.000 0.441 92 S N 0.262 115.973 115.700 0.018 0.000 2.388 92 S HA 0.091 4.561 4.470 -0.000 0.000 0.223 92 S C 1.632 176.254 174.600 0.036 0.000 1.034 92 S CA 0.302 58.513 58.200 0.018 0.000 0.963 92 S CB -0.360 62.846 63.200 0.010 0.000 0.827 92 S HN 0.172 nan 8.310 nan 0.000 0.481 93 L N 1.120 122.374 121.223 0.052 0.000 2.685 93 L HA 0.291 4.631 4.340 -0.000 0.000 0.233 93 L C 2.679 179.590 176.870 0.068 0.000 1.173 93 L CA 0.319 55.198 54.840 0.065 0.000 0.961 93 L CB -1.129 40.978 42.059 0.081 0.000 1.217 93 L HN 0.494 nan 8.230 nan 0.000 0.478 94 Y N 0.450 120.783 120.300 0.055 0.000 2.315 94 Y HA -0.266 4.284 4.550 -0.000 0.000 0.288 94 Y C 2.474 178.412 175.900 0.063 0.000 1.154 94 Y CA 1.960 60.093 58.100 0.055 0.000 1.229 94 Y CB -0.836 37.648 38.460 0.040 0.000 0.980 94 Y HN 0.417 nan 8.280 nan 0.000 0.540 95 K N -0.200 120.236 120.400 0.061 0.000 2.379 95 K HA 0.181 4.501 4.320 -0.000 0.000 0.194 95 K C 0.705 177.356 176.600 0.084 0.000 1.031 95 K CA 0.837 57.162 56.287 0.065 0.000 1.037 95 K CB -0.046 32.485 32.500 0.051 0.000 0.824 95 K HN 0.601 nan 8.250 nan 0.000 0.516 96 N N 0.361 119.118 118.700 0.096 0.000 2.703 96 N HA 0.178 4.918 4.740 -0.000 0.000 0.283 96 N C 0.139 175.738 175.510 0.148 0.000 1.851 96 N CA -0.230 52.892 53.050 0.120 0.000 0.826 96 N CB 0.460 39.009 38.487 0.103 0.000 1.239 96 N HN 0.267 nan 8.380 nan 0.000 0.495 97 K N 0.012 120.516 120.400 0.173 0.000 2.209 97 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 97 K C 1.242 178.021 176.600 0.298 0.000 1.048 97 K CA 1.398 57.803 56.287 0.196 0.000 0.940 97 K CB 0.202 32.814 32.500 0.186 0.000 0.729 97 K HN 0.591 nan 8.250 nan 0.000 0.451 98 E N 1.167 121.575 120.200 0.346 0.000 2.331 98 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 98 E C 1.527 178.247 176.600 0.199 0.000 1.008 98 E CA 0.799 57.424 56.400 0.375 0.000 0.843 98 E CB -0.225 29.716 29.700 0.401 0.000 0.761 98 E HN 0.167 nan 8.360 nan 0.000 0.507 99 I N 1.994 122.645 120.570 0.135 0.000 2.700 99 I HA -0.195 3.975 4.170 -0.000 0.000 0.261 99 I C 2.227 178.257 176.117 -0.145 0.000 1.219 99 I CA 0.866 62.129 61.300 -0.061 0.000 1.463 99 I CB -1.483 36.510 38.000 -0.012 0.000 1.092 99 I HN 0.252 nan 8.210 nan 0.000 0.452 100 F N 1.145 121.033 119.950 -0.104 0.000 2.126 100 F HA -0.219 4.308 4.527 0.000 0.000 0.299 100 F C 2.185 177.906 175.800 -0.131 0.000 1.096 100 F CA 1.235 59.152 58.000 -0.139 0.000 1.255 100 F CB -1.153 37.734 39.000 -0.188 0.000 0.997 100 F HN 0.015 nan 8.300 nan 0.000 0.479 101 L N 1.067 121.431 121.223 -1.433 0.000 2.093 101 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 101 L C 2.785 179.408 176.870 -0.411 0.000 1.085 101 L CA 1.649 55.913 54.840 -0.960 0.000 0.755 101 L CB -0.969 40.624 42.059 -0.776 0.000 0.904 101 L HN 0.309 nan 8.230 nan 0.000 0.435 102 R N -0.725 119.416 120.500 -0.598 0.000 2.081 102 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 102 R C 2.000 178.102 176.300 -0.331 0.000 1.131 102 R CA 1.518 57.185 56.100 -0.723 0.000 0.960 102 R CB -0.091 29.456 30.300 -1.254 0.000 0.856 102 R HN 0.360 nan 8.270 nan 0.000 0.436 103 E N 0.783 120.826 120.200 -0.261 0.000 2.106 103 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 103 E C 2.117 178.666 176.600 -0.085 0.000 0.984 103 E CA 0.944 57.265 56.400 -0.131 0.000 0.806 103 E CB -0.182 29.474 29.700 -0.074 0.000 0.750 103 E HN 0.431 nan 8.360 nan 0.000 0.458 104 L N 0.285 121.455 121.223 -0.088 0.000 2.093 104 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 104 L C 2.523 179.371 176.870 -0.036 0.000 1.085 104 L CA 0.777 55.599 54.840 -0.030 0.000 0.755 104 L CB -0.356 41.700 42.059 -0.005 0.000 0.904 104 L HN 0.078 nan 8.230 nan 0.000 0.435 105 I N -0.782 119.755 120.570 -0.055 0.000 2.315 105 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 105 I C 2.548 178.657 176.117 -0.014 0.000 1.117 105 I CA 0.914 62.202 61.300 -0.019 0.000 1.404 105 I CB -0.097 37.906 38.000 0.005 0.000 1.071 105 I HN 0.171 nan 8.210 nan 0.000 0.419 106 S N 0.804 116.483 115.700 -0.036 0.000 2.368 106 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 106 S C 1.740 176.322 174.600 -0.029 0.000 1.029 106 S CA 1.121 59.308 58.200 -0.022 0.000 0.988 106 S CB -0.296 62.878 63.200 -0.042 0.000 0.838 106 S HN 0.443 nan 8.310 nan 0.000 0.462 107 N N 2.038 120.709 118.700 -0.048 0.000 2.166 107 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 107 N C 1.775 177.240 175.510 -0.076 0.000 1.019 107 N CA 1.230 54.238 53.050 -0.071 0.000 0.856 107 N CB -0.608 37.832 38.487 -0.078 0.000 0.993 107 N HN 0.415 nan 8.380 nan 0.000 0.426 108 A N 0.179 122.963 122.820 -0.061 0.000 1.902 108 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 108 A C 2.464 179.985 177.584 -0.104 0.000 1.181 108 A CA 1.888 53.875 52.037 -0.082 0.000 0.623 108 A CB -0.920 18.046 19.000 -0.057 0.000 0.818 108 A HN 0.316 nan 8.150 nan 0.000 0.443 109 S N -0.243 115.442 115.700 -0.026 0.000 2.368 109 S HA -0.203 4.267 4.470 -0.000 0.000 0.225 109 S C 1.690 176.310 174.600 0.033 0.000 1.030 109 S CA 1.804 60.046 58.200 0.070 0.000 0.999 109 S CB -0.539 62.761 63.200 0.166 0.000 0.844 109 S HN 0.559 nan 8.310 nan 0.000 0.459 110 D N 1.337 121.734 120.400 -0.004 0.000 2.117 110 D HA -0.015 4.625 4.640 -0.000 0.000 0.197 110 D C 2.207 178.465 176.300 -0.069 0.000 0.987 110 D CA 1.343 55.330 54.000 -0.022 0.000 0.829 110 D CB -0.669 40.100 40.800 -0.052 0.000 0.961 110 D HN 0.496 nan 8.370 nan 0.000 0.460 111 A N 0.373 123.123 122.820 -0.117 0.000 1.933 111 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 111 A C 2.359 179.824 177.584 -0.199 0.000 1.175 111 A CA 0.858 52.808 52.037 -0.145 0.000 0.628 111 A CB -0.688 18.221 19.000 -0.153 0.000 0.814 111 A HN 0.214 nan 8.150 nan 0.000 0.444 112 L N -0.660 120.367 121.223 -0.328 0.000 2.093 112 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 112 L C 2.017 178.702 176.870 -0.308 0.000 1.085 112 L CA 1.161 55.645 54.840 -0.594 0.000 0.755 112 L CB -0.499 40.665 42.059 -1.491 0.000 0.904 112 L HN 0.278 nan 8.230 nan 0.000 0.435 113 D N 0.326 120.702 120.400 -0.040 0.000 2.117 113 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 113 D C 2.182 178.504 176.300 0.037 0.000 0.987 113 D CA 1.170 55.256 54.000 0.144 0.000 0.829 113 D CB 0.008 40.891 40.800 0.137 0.000 0.961 113 D HN 0.263 nan 8.370 nan 0.000 0.460 114 K N 0.075 120.461 120.400 -0.024 0.000 2.026 114 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 114 K C 2.112 178.685 176.600 -0.044 0.000 1.048 114 K CA 0.610 56.877 56.287 -0.034 0.000 0.929 114 K CB -0.110 32.359 32.500 -0.050 0.000 0.713 114 K HN 0.071 nan 8.250 nan 0.000 0.439 115 I N 1.341 121.864 120.570 -0.078 0.000 2.439 115 I HA -0.165 4.005 4.170 -0.000 0.000 0.251 115 I C 2.289 178.380 176.117 -0.044 0.000 1.139 115 I CA 1.078 62.327 61.300 -0.085 0.000 1.438 115 I CB -0.141 37.782 38.000 -0.129 0.000 1.085 115 I HN 0.026 nan 8.210 nan 0.000 0.427 116 R N -0.018 120.477 120.500 -0.010 0.000 2.081 116 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 116 R C 2.254 178.571 176.300 0.028 0.000 1.131 116 R CA 1.620 57.747 56.100 0.044 0.000 0.960 116 R CB -0.289 30.100 30.300 0.148 0.000 0.856 116 R HN 0.365 nan 8.270 nan 0.000 0.436 117 L N 0.291 121.526 121.223 0.021 0.000 2.046 117 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 117 L C 2.386 179.255 176.870 -0.001 0.000 1.077 117 L CA 1.233 56.080 54.840 0.011 0.000 0.747 117 L CB -0.282 41.781 42.059 0.008 0.000 0.896 117 L HN 0.253 nan 8.230 nan 0.000 0.432 118 I N -0.383 120.180 120.570 -0.012 0.000 2.361 118 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 118 I C 2.667 178.774 176.117 -0.018 0.000 1.133 118 I CA 1.467 62.756 61.300 -0.019 0.000 1.413 118 I CB -0.278 37.701 38.000 -0.035 0.000 1.073 118 I HN 0.357 nan 8.210 nan 0.000 0.424 119 S N 0.904 116.594 115.700 -0.016 0.000 2.474 119 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 119 S C 1.881 176.478 174.600 -0.005 0.000 0.997 119 S CA 0.618 58.810 58.200 -0.013 0.000 0.949 119 S CB -0.575 62.619 63.200 -0.009 0.000 0.766 119 S HN 0.434 nan 8.310 nan 0.000 0.517 120 L N 1.586 122.808 121.223 -0.001 0.000 2.093 120 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 120 L C 2.894 179.762 176.870 -0.002 0.000 1.085 120 L CA 1.605 56.445 54.840 0.000 0.000 0.755 120 L CB -0.835 41.226 42.059 0.002 0.000 0.904 120 L HN 0.616 nan 8.230 nan 0.000 0.435 121 T N -5.850 108.701 114.554 -0.004 0.000 3.001 121 T HA 0.070 4.420 4.350 -0.000 0.000 0.251 121 T C 0.304 175.000 174.700 -0.006 0.000 1.040 121 T CA -0.303 61.794 62.100 -0.004 0.000 0.985 121 T CB 0.202 69.068 68.868 -0.004 0.000 1.011 121 T HN -0.029 nan 8.240 nan 0.000 0.509 122 D N 1.940 122.335 120.400 -0.009 0.000 2.453 122 D HA 0.189 4.829 4.640 -0.000 0.000 0.238 122 D C 1.182 177.474 176.300 -0.013 0.000 1.088 122 D CA -0.609 53.384 54.000 -0.011 0.000 0.854 122 D CB 1.677 42.468 40.800 -0.016 0.000 1.076 122 D HN 0.477 nan 8.370 nan 0.000 0.533 123 E N 2.608 122.802 120.200 -0.010 0.000 2.153 123 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 123 E C 0.326 176.918 176.600 -0.013 0.000 0.988 123 E CA 0.890 57.284 56.400 -0.010 0.000 0.811 123 E CB 0.007 29.703 29.700 -0.007 0.000 0.746 123 E HN 0.253 nan 8.360 nan 0.000 0.466 124 N N 0.643 119.333 118.700 -0.016 0.000 2.280 124 N HA 0.151 4.891 4.740 -0.000 0.000 0.192 124 N C 1.445 176.936 175.510 -0.031 0.000 1.109 124 N CA 0.684 53.722 53.050 -0.020 0.000 0.855 124 N CB 0.566 39.043 38.487 -0.016 0.000 0.974 124 N HN 0.265 nan 8.380 nan 0.000 0.482 125 A N 1.271 124.070 122.820 -0.036 0.000 1.971 125 A HA -0.127 4.193 4.320 -0.000 0.000 0.222 125 A C 1.904 179.449 177.584 -0.064 0.000 1.182 125 A CA 1.191 53.195 52.037 -0.055 0.000 0.649 125 A CB -0.566 18.404 19.000 -0.050 0.000 0.818 125 A HN 0.278 nan 8.150 nan 0.000 0.458 126 L N -1.222 119.972 121.223 -0.048 0.000 2.628 126 L HA 0.165 4.505 4.340 -0.000 0.000 0.229 126 L C 2.573 179.417 176.870 -0.043 0.000 1.137 126 L CA 0.261 55.072 54.840 -0.049 0.000 0.909 126 L CB -0.365 41.673 42.059 -0.036 0.000 1.137 126 L HN 0.412 nan 8.230 nan 0.000 0.470 127 A N 1.153 123.951 122.820 -0.038 0.000 1.903 127 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 127 A C 2.356 179.920 177.584 -0.033 0.000 1.191 127 A CA 2.146 54.165 52.037 -0.030 0.000 0.638 127 A CB -1.134 17.851 19.000 -0.026 0.000 0.823 127 A HN 0.441 nan 8.150 nan 0.000 0.451 128 G N -1.775 107.000 108.800 -0.041 0.000 2.470 128 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.220 128 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.220 128 G C 0.579 175.453 174.900 -0.043 0.000 1.121 128 G CA 1.052 46.128 45.100 -0.040 0.000 0.766 128 G HN 0.557 nan 8.290 nan 0.000 0.553 129 N N -0.734 117.937 118.700 -0.049 0.000 2.905 129 N HA 0.041 4.781 4.740 -0.000 0.000 0.255 129 N C 0.324 175.804 175.510 -0.049 0.000 1.199 129 N CA -0.414 52.606 53.050 -0.050 0.000 0.911 129 N CB 1.194 39.643 38.487 -0.063 0.000 1.550 129 N HN -0.144 nan 8.380 nan 0.000 0.599 130 E N 0.822 121.000 120.200 -0.037 0.000 2.268 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 130 E C 0.263 176.848 176.600 -0.026 0.000 0.995 130 E CA 0.910 57.294 56.400 -0.028 0.000 0.836 130 E CB 0.265 29.955 29.700 -0.018 0.000 0.763 130 E HN 0.764 nan 8.360 nan 0.000 0.491 131 E N 0.458 120.637 120.200 -0.037 0.000 2.314 131 E HA 0.329 4.679 4.350 -0.000 0.000 0.262 131 E C -0.314 176.260 176.600 -0.043 0.000 1.093 131 E CA -0.376 56.006 56.400 -0.030 0.000 0.908 131 E CB 0.983 30.655 29.700 -0.047 0.000 1.091 131 E HN -0.067 nan 8.360 nan 0.000 0.425 132 L N 2.436 123.653 121.223 -0.011 0.000 2.433 132 L HA 0.342 4.682 4.340 -0.000 0.000 0.256 132 L C -0.560 176.306 176.870 -0.006 0.000 1.063 132 L CA -0.412 54.398 54.840 -0.051 0.000 0.922 132 L CB 1.082 43.167 42.059 0.044 0.000 1.238 132 L HN 0.807 nan 8.230 nan 0.000 0.466 133 T N -1.223 113.290 114.554 -0.068 0.000 2.812 133 T HA 0.752 5.102 4.350 -0.000 0.000 0.294 133 T C -0.707 173.955 174.700 -0.063 0.000 1.159 133 T CA -0.781 61.319 62.100 0.000 0.000 1.008 133 T CB 2.494 71.399 68.868 0.062 0.000 1.289 133 T HN -0.076 nan 8.240 nan 0.000 0.514 134 V N 1.239 121.148 119.914 -0.007 0.000 2.483 134 V HA 0.606 4.726 4.120 -0.000 0.000 0.297 134 V C -0.623 175.473 176.094 0.004 0.000 1.027 134 V CA -0.786 61.501 62.300 -0.021 0.000 0.855 134 V CB 1.596 33.419 31.823 0.001 0.000 0.995 134 V HN 0.885 nan 8.190 nan 0.000 0.424 135 K N 5.367 125.738 120.400 -0.049 0.000 2.426 135 K HA 0.702 5.022 4.320 -0.000 0.000 0.254 135 K C -1.301 175.403 176.600 0.174 0.000 0.936 135 K CA -0.495 55.740 56.287 -0.086 0.000 0.801 135 K CB 2.588 34.677 32.500 -0.685 0.000 1.139 135 K HN 0.531 nan 8.250 nan 0.000 0.424 136 I N 2.498 123.290 120.570 0.370 0.000 2.441 136 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 136 I C -0.395 176.035 176.117 0.522 0.000 0.994 136 I CA -0.719 60.809 61.300 0.380 0.000 1.144 136 I CB 1.641 39.809 38.000 0.281 0.000 1.314 136 I HN 0.385 nan 8.210 nan 0.000 0.445 137 K N 5.232 125.888 120.400 0.428 0.000 2.443 137 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 137 K C -1.731 175.071 176.600 0.336 0.000 0.933 137 K CA -0.478 56.045 56.287 0.393 0.000 0.792 137 K CB 1.880 34.540 32.500 0.267 0.000 1.185 137 K HN 0.647 nan 8.250 nan 0.000 0.425 138 C N 2.561 122.051 119.300 0.316 0.000 2.281 138 C HA 0.346 4.806 4.460 -0.000 0.000 0.325 138 C C -0.438 174.671 174.990 0.198 0.000 1.282 138 C CA -0.748 58.417 59.018 0.246 0.000 1.640 138 C CB 0.396 28.287 27.740 0.252 0.000 2.288 138 C HN 0.704 nan 8.230 nan 0.000 0.507 139 D N 2.419 122.906 120.400 0.145 0.000 2.460 139 D HA 0.160 4.800 4.640 -0.000 0.000 0.268 139 D C 0.957 177.301 176.300 0.072 0.000 1.153 139 D CA -0.178 53.880 54.000 0.097 0.000 0.929 139 D CB 0.533 41.404 40.800 0.118 0.000 1.015 139 D HN 0.528 nan 8.370 nan 0.000 0.502 140 K N 1.143 121.590 120.400 0.079 0.000 2.032 140 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 140 K C 2.059 178.688 176.600 0.048 0.000 1.048 140 K CA 1.860 58.190 56.287 0.071 0.000 0.927 140 K CB 0.133 32.684 32.500 0.085 0.000 0.712 140 K HN 0.449 nan 8.250 nan 0.000 0.441 141 E N 2.060 122.281 120.200 0.035 0.000 2.058 141 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 141 E C 1.822 178.437 176.600 0.025 0.000 0.997 141 E CA 1.964 58.379 56.400 0.024 0.000 0.801 141 E CB -0.479 29.226 29.700 0.009 0.000 0.746 141 E HN 0.235 nan 8.360 nan 0.000 0.450 142 K N -0.638 119.779 120.400 0.028 0.000 2.444 142 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 142 K C 0.685 177.300 176.600 0.025 0.000 1.024 142 K CA 0.543 56.848 56.287 0.030 0.000 1.077 142 K CB 0.266 32.791 32.500 0.043 0.000 0.833 142 K HN 0.453 nan 8.250 nan 0.000 0.517 143 N N 0.423 119.139 118.700 0.027 0.000 2.758 143 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 143 N C -1.505 174.004 175.510 -0.002 0.000 1.076 143 N CA 0.559 53.623 53.050 0.023 0.000 0.696 143 N CB -1.269 37.231 38.487 0.022 0.000 0.979 143 N HN 0.138 nan 8.380 nan 0.000 0.550 144 L N -0.213 120.996 121.223 -0.023 0.000 2.362 144 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 144 L C -0.362 176.414 176.870 -0.157 0.000 1.002 144 L CA -1.228 53.533 54.840 -0.132 0.000 0.818 144 L CB 1.694 43.622 42.059 -0.219 0.000 1.298 144 L HN 0.082 nan 8.230 nan 0.000 0.420 145 L N 2.449 123.554 121.223 -0.198 0.000 2.333 145 L HA 0.531 4.871 4.340 -0.000 0.000 0.280 145 L C -0.922 175.846 176.870 -0.170 0.000 1.004 145 L CA 0.043 54.846 54.840 -0.062 0.000 0.820 145 L CB 1.100 43.209 42.059 0.083 0.000 1.247 145 L HN 0.429 nan 8.230 nan 0.000 0.416 146 H N 4.584 123.734 119.070 0.134 0.000 2.489 146 H HA 0.600 5.156 4.556 -0.000 0.000 0.343 146 H C -1.135 174.274 175.328 0.134 0.000 1.086 146 H CA -0.641 55.478 56.048 0.118 0.000 1.198 146 H CB 2.262 32.084 29.762 0.101 0.000 1.490 146 H HN 0.383 nan 8.280 nan 0.000 0.504 147 V N 3.841 123.888 119.914 0.222 0.000 2.409 147 V HA 0.202 4.322 4.120 -0.000 0.000 0.290 147 V C 0.015 176.175 176.094 0.110 0.000 1.017 147 V CA -0.520 61.873 62.300 0.155 0.000 0.841 147 V CB 1.610 33.499 31.823 0.111 0.000 1.003 147 V HN 0.778 nan 8.190 nan 0.000 0.426 148 T N 4.044 118.647 114.554 0.082 0.000 2.807 148 T HA 0.601 4.951 4.350 -0.000 0.000 0.279 148 T C -0.659 174.020 174.700 -0.034 0.000 0.993 148 T CA -0.567 61.546 62.100 0.021 0.000 0.970 148 T CB 1.493 70.367 68.868 0.010 0.000 0.950 148 T HN 0.919 nan 8.240 nan 0.000 0.441 149 D N 0.073 120.437 120.400 -0.060 0.000 2.419 149 D HA 0.472 5.112 4.640 -0.000 0.000 0.234 149 D C 0.330 176.558 176.300 -0.121 0.000 1.014 149 D CA -0.831 53.106 54.000 -0.105 0.000 0.919 149 D CB 1.075 41.799 40.800 -0.126 0.000 1.366 149 D HN 0.393 nan 8.370 nan 0.000 0.490 150 T N -1.464 112.998 114.554 -0.154 0.000 3.242 150 T HA 0.517 4.867 4.350 -0.000 0.000 0.253 150 T C 0.881 175.474 174.700 -0.179 0.000 0.946 150 T CA -0.594 61.419 62.100 -0.145 0.000 0.944 150 T CB -0.286 68.503 68.868 -0.131 0.000 1.122 150 T HN 0.519 nan 8.240 nan 0.000 0.546 151 G N 0.511 109.196 108.800 -0.191 0.000 2.489 151 G HA2 0.313 4.273 3.960 -0.000 0.000 0.271 151 G HA3 0.313 4.273 3.960 -0.000 0.000 0.271 151 G C 1.090 175.889 174.900 -0.169 0.000 1.427 151 G CA -0.127 44.848 45.100 -0.208 0.000 1.057 151 G HN 0.254 nan 8.290 nan 0.000 0.532 152 V N 0.046 119.866 119.914 -0.157 0.000 2.759 152 V HA 0.306 4.426 4.120 -0.000 0.000 0.256 152 V C 1.555 177.559 176.094 -0.150 0.000 1.080 152 V CA 2.360 64.558 62.300 -0.170 0.000 1.101 152 V CB -1.247 30.506 31.823 -0.118 0.000 0.698 152 V HN 2.022 nan 8.190 nan 0.000 0.477 153 G N -0.064 108.687 108.800 -0.081 0.000 2.782 153 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.228 153 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.228 153 G C -0.598 174.347 174.900 0.074 0.000 1.372 153 G CA 0.133 45.219 45.100 -0.022 0.000 0.862 153 G HN 0.527 nan 8.290 nan 0.000 0.547 154 M N 0.952 120.578 119.600 0.043 0.000 2.386 154 M HA 0.459 4.939 4.480 -0.000 0.000 0.293 154 M C 0.752 177.022 176.300 -0.050 0.000 1.120 154 M CA -0.380 54.901 55.300 -0.032 0.000 0.909 154 M CB 2.569 35.085 32.600 -0.141 0.000 1.661 154 M HN 1.088 nan 8.290 nan 0.000 0.452 155 T N -1.570 112.875 114.554 -0.182 0.000 2.788 155 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 155 T C 1.045 175.613 174.700 -0.220 0.000 1.007 155 T CA -0.480 61.501 62.100 -0.198 0.000 1.005 155 T CB 1.206 69.898 68.868 -0.293 0.000 1.012 155 T HN 0.855 nan 8.240 nan 0.000 0.530 156 R N 0.393 120.689 120.500 -0.340 0.000 2.096 156 R HA -0.178 4.162 4.340 -0.000 0.000 0.240 156 R C 2.030 178.193 176.300 -0.229 0.000 1.139 156 R CA 2.090 57.927 56.100 -0.439 0.000 0.952 156 R CB -0.452 29.406 30.300 -0.737 0.000 0.854 156 R HN 0.790 nan 8.270 nan 0.000 0.436 157 E N 0.499 120.584 120.200 -0.192 0.000 2.110 157 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 157 E C 1.819 178.327 176.600 -0.155 0.000 0.988 157 E CA 1.682 57.999 56.400 -0.139 0.000 0.804 157 E CB -0.031 29.600 29.700 -0.114 0.000 0.745 157 E HN 0.524 nan 8.360 nan 0.000 0.458 158 E N 0.084 120.173 120.200 -0.185 0.000 2.152 158 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 158 E C 2.024 178.482 176.600 -0.236 0.000 0.983 158 E CA 0.432 56.713 56.400 -0.198 0.000 0.818 158 E CB -0.062 29.513 29.700 -0.208 0.000 0.758 158 E HN 0.231 nan 8.360 nan 0.000 0.467 159 L N 0.499 121.584 121.223 -0.231 0.000 2.017 159 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 159 L C 2.453 179.142 176.870 -0.303 0.000 1.073 159 L CA 0.850 55.514 54.840 -0.293 0.000 0.745 159 L CB -0.420 41.559 42.059 -0.134 0.000 0.894 159 L HN 0.059 nan 8.230 nan 0.000 0.432 160 V N 0.022 119.818 119.914 -0.197 0.000 2.261 160 V HA -0.314 3.806 4.120 -0.000 0.000 0.246 160 V C 2.527 178.526 176.094 -0.159 0.000 1.047 160 V CA 2.063 64.236 62.300 -0.213 0.000 1.015 160 V CB -0.518 31.111 31.823 -0.323 0.000 0.642 160 V HN 0.438 nan 8.190 nan 0.000 0.446 161 K N 0.046 120.363 120.400 -0.138 0.000 2.031 161 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 161 K C 2.008 178.542 176.600 -0.110 0.000 1.049 161 K CA 1.588 57.824 56.287 -0.086 0.000 0.939 161 K CB -0.136 32.317 32.500 -0.078 0.000 0.717 161 K HN 0.413 nan 8.250 nan 0.000 0.438 162 N N 0.790 119.374 118.700 -0.194 0.000 2.244 162 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 162 N C 1.662 177.005 175.510 -0.279 0.000 1.016 162 N CA 1.000 53.910 53.050 -0.234 0.000 0.866 162 N CB 0.003 38.312 38.487 -0.296 0.000 0.980 162 N HN 0.234 nan 8.380 nan 0.000 0.430 163 L N -1.196 119.797 121.223 -0.384 0.000 2.408 163 L HA 0.249 4.589 4.340 -0.000 0.000 0.215 163 L C 1.965 178.884 176.870 0.082 0.000 1.081 163 L CA 0.513 55.114 54.840 -0.399 0.000 0.840 163 L CB -0.071 41.334 42.059 -1.089 0.000 1.002 163 L HN 0.134 nan 8.230 nan 0.000 0.468 164 G N -0.514 108.272 108.800 -0.023 0.000 2.887 164 G HA2 0.064 4.024 3.960 -0.000 0.000 0.211 164 G HA3 0.064 4.024 3.960 -0.000 0.000 0.211 164 G C 0.641 175.764 174.900 0.372 0.000 1.152 164 G CA 0.774 46.014 45.100 0.233 0.000 0.769 164 G HN 0.349 nan 8.290 nan 0.000 0.541 165 T N -2.716 111.973 114.554 0.224 0.000 2.804 165 T HA 0.764 5.114 4.350 -0.000 0.000 0.290 165 T C -0.764 174.031 174.700 0.157 0.000 1.099 165 T CA -0.827 61.389 62.100 0.194 0.000 1.011 165 T CB 2.551 71.494 68.868 0.126 0.000 1.291 165 T HN 0.201 nan 8.240 nan 0.000 0.523 174 F N 1.348 121.103 119.950 -0.325 0.000 2.102 174 F HA 0.153 4.680 4.527 -0.000 0.000 0.298 174 F C 2.195 177.867 175.800 -0.214 0.000 1.105 174 F CA 1.971 59.718 58.000 -0.421 0.000 1.239 174 F CB -0.205 38.225 39.000 -0.949 0.000 0.991 174 F HN 0.286 nan 8.300 nan 0.000 0.474 175 L N 0.669 121.798 121.223 -0.156 0.000 2.079 175 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 175 L C 2.408 179.160 176.870 -0.195 0.000 1.081 175 L CA 2.043 56.780 54.840 -0.173 0.000 0.752 175 L CB -1.255 40.785 42.059 -0.031 0.000 0.896 175 L HN 0.398 nan 8.230 nan 0.000 0.433 176 N N -0.247 118.366 118.700 -0.145 0.000 2.270 176 N HA -0.173 4.567 4.740 -0.000 0.000 0.181 176 N C 2.051 177.469 175.510 -0.153 0.000 1.016 176 N CA 1.705 54.685 53.050 -0.116 0.000 0.870 176 N CB -0.741 37.702 38.487 -0.072 0.000 0.979 176 N HN 0.502 nan 8.380 nan 0.000 0.431 177 K N 0.329 120.603 120.400 -0.211 0.000 2.057 177 K HA 0.150 4.470 4.320 -0.000 0.000 0.206 177 K C 2.151 178.585 176.600 -0.277 0.000 1.050 177 K CA 1.626 57.784 56.287 -0.215 0.000 0.935 177 K CB -0.656 31.720 32.500 -0.207 0.000 0.715 177 K HN 0.460 nan 8.250 nan 0.000 0.439 178 M N 1.153 120.486 119.600 -0.445 0.000 2.086 178 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 178 M C 2.381 178.556 176.300 -0.209 0.000 1.067 178 M CA 2.124 57.191 55.300 -0.390 0.000 1.116 178 M CB -1.169 31.127 32.600 -0.506 0.000 1.348 178 M HN 0.453 nan 8.290 nan 0.000 0.407 179 T N 0.552 115.000 114.554 -0.177 0.000 2.746 179 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 179 T C 1.187 175.834 174.700 -0.088 0.000 1.039 179 T CA 1.580 63.614 62.100 -0.110 0.000 1.142 179 T CB -0.555 68.259 68.868 -0.090 0.000 0.866 179 T HN 0.623 nan 8.240 nan 0.000 0.444 189 S N 1.756 117.497 115.700 0.069 0.000 2.359 189 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 189 S C 2.338 176.982 174.600 0.074 0.000 1.039 189 S CA 2.961 61.202 58.200 0.068 0.000 1.042 189 S CB -0.770 62.460 63.200 0.051 0.000 0.915 189 S HN 0.947 nan 8.310 nan 0.000 0.439 190 E N 0.910 121.152 120.200 0.071 0.000 2.107 190 E HA 0.114 4.464 4.350 -0.000 0.000 0.191 190 E C 2.463 179.131 176.600 0.113 0.000 0.982 190 E CA 1.444 57.887 56.400 0.072 0.000 0.809 190 E CB -1.720 28.014 29.700 0.056 0.000 0.756 190 E HN 0.772 nan 8.360 nan 0.000 0.459 191 L N 0.589 121.905 121.223 0.156 0.000 2.017 191 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 191 L C 2.972 180.074 176.870 0.387 0.000 1.073 191 L CA 2.304 57.311 54.840 0.278 0.000 0.745 191 L CB -1.292 40.935 42.059 0.280 0.000 0.894 191 L HN 0.551 nan 8.230 nan 0.000 0.432 192 I N 0.471 121.261 120.570 0.368 0.000 2.163 192 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 192 I C 2.881 179.091 176.117 0.155 0.000 1.085 192 I CA 1.519 63.031 61.300 0.353 0.000 1.347 192 I CB -0.960 37.205 38.000 0.274 0.000 1.044 192 I HN 0.458 nan 8.210 nan 0.000 0.408 193 G N -0.105 108.757 108.800 0.103 0.000 2.422 193 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 193 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 193 G C 1.580 176.495 174.900 0.026 0.000 1.146 193 G CA 0.430 45.553 45.100 0.038 0.000 0.769 193 G HN 0.420 nan 8.290 nan 0.000 0.547 194 Q N -1.075 118.764 119.800 0.064 0.000 2.079 194 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 194 Q C 2.069 178.097 176.000 0.047 0.000 0.974 194 Q CA 0.840 56.678 55.803 0.058 0.000 0.840 194 Q CB -0.164 28.631 28.738 0.095 0.000 0.898 194 Q HN 0.475 nan 8.270 nan 0.000 0.430 195 F N 0.212 120.035 119.950 -0.211 0.000 2.780 195 F HA 0.186 4.713 4.527 -0.000 0.000 0.299 195 F C 1.047 176.669 175.800 -0.296 0.000 1.146 195 F CA 0.865 58.627 58.000 -0.396 0.000 1.428 195 F CB 0.091 38.445 39.000 -1.077 0.000 1.115 195 F HN 0.146 nan 8.300 nan 0.000 0.583 196 G N 0.924 109.601 108.800 -0.204 0.000 2.272 196 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 196 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 196 G C 0.452 175.227 174.900 -0.208 0.000 1.067 196 G CA 0.452 45.420 45.100 -0.219 0.000 0.902 196 G HN 1.041 nan 8.290 nan 0.000 0.500 197 V N -2.839 117.025 119.914 -0.084 0.000 3.085 197 V HA 0.664 4.784 4.120 -0.000 0.000 0.345 197 V C 1.879 178.037 176.094 0.107 0.000 1.397 197 V CA 1.141 63.468 62.300 0.045 0.000 1.165 197 V CB 0.224 32.199 31.823 0.253 0.000 1.153 197 V HN 0.820 nan 8.190 nan 0.000 0.495 198 G N 0.469 109.294 108.800 0.042 0.000 2.470 198 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 198 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 198 G C 1.124 176.036 174.900 0.020 0.000 1.121 198 G CA 1.068 46.197 45.100 0.048 0.000 0.766 198 G HN 0.595 nan 8.290 nan 0.000 0.553 199 F N 1.186 121.006 119.950 -0.216 0.000 2.091 199 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 199 F C 2.246 177.915 175.800 -0.218 0.000 1.103 199 F CA 1.209 59.028 58.000 -0.302 0.000 1.228 199 F CB -0.284 38.399 39.000 -0.529 0.000 0.984 199 F HN 0.213 nan 8.300 nan 0.000 0.477 200 Y N 0.720 121.018 120.300 -0.003 0.000 2.483 200 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 200 Y C 2.854 178.746 175.900 -0.012 0.000 1.143 200 Y CA 0.928 59.028 58.100 0.001 0.000 1.289 200 Y CB -1.608 36.964 38.460 0.187 0.000 0.983 200 Y HN 0.252 nan 8.280 nan 0.000 0.556 201 S N -0.639 115.110 115.700 0.081 0.000 2.507 201 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 201 S C 2.210 176.792 174.600 -0.030 0.000 0.988 201 S CA 0.515 58.760 58.200 0.076 0.000 0.944 201 S CB -0.570 62.687 63.200 0.094 0.000 0.762 201 S HN 0.362 nan 8.310 nan 0.000 0.526 202 A N 1.125 123.810 122.820 -0.224 0.000 2.019 202 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 202 A C 1.621 178.947 177.584 -0.431 0.000 1.164 202 A CA 1.035 52.830 52.037 -0.404 0.000 0.644 202 A CB -1.012 17.598 19.000 -0.650 0.000 0.805 202 A HN 0.551 nan 8.150 nan 0.000 0.449 203 F N -0.185 119.673 119.950 -0.152 0.000 2.641 203 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 203 F C 1.752 177.492 175.800 -0.099 0.000 1.146 203 F CA 0.427 58.368 58.000 -0.099 0.000 1.464 203 F CB -0.408 38.568 39.000 -0.041 0.000 1.101 203 F HN 0.123 nan 8.300 nan 0.000 0.585 204 L N -0.597 120.636 121.223 0.017 0.000 2.217 204 L HA -0.104 4.236 4.340 -0.000 0.000 0.211 204 L C 1.959 178.780 176.870 -0.081 0.000 1.107 204 L CA 0.940 55.777 54.840 -0.006 0.000 0.783 204 L CB -0.296 41.765 42.059 0.004 0.000 0.919 204 L HN 0.165 nan 8.230 nan 0.000 0.442 205 V N -5.324 114.442 119.914 -0.246 0.000 3.432 205 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 205 V C 0.482 176.439 176.094 -0.228 0.000 1.464 205 V CA -0.053 62.075 62.300 -0.287 0.000 1.046 205 V CB 0.110 31.533 31.823 -0.666 0.000 0.887 205 V HN 0.084 nan 8.190 nan 0.000 0.441 206 A N -0.051 122.654 122.820 -0.193 0.000 2.365 206 A HA 0.720 5.040 4.320 -0.000 0.000 0.318 206 A C 0.181 177.795 177.584 0.051 0.000 1.091 206 A CA -0.177 51.791 52.037 -0.114 0.000 0.763 206 A CB 1.473 20.340 19.000 -0.223 0.000 1.248 206 A HN 0.117 nan 8.150 nan 0.000 0.442 207 D N 0.609 121.049 120.400 0.066 0.000 2.289 207 D HA 0.085 4.725 4.640 -0.000 0.000 0.207 207 D C 0.003 176.417 176.300 0.189 0.000 0.966 207 D CA 1.381 55.455 54.000 0.123 0.000 0.868 207 D CB 0.357 41.200 40.800 0.072 0.000 0.943 207 D HN 0.508 nan 8.370 nan 0.000 0.514 208 K N 0.112 120.597 120.400 0.142 0.000 2.523 208 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 208 K C -1.322 175.328 176.600 0.083 0.000 0.932 208 K CA -0.643 55.750 56.287 0.176 0.000 0.812 208 K CB 3.581 36.156 32.500 0.124 0.000 1.326 208 K HN -0.308 nan 8.250 nan 0.000 0.433 209 V N 4.037 124.031 119.914 0.133 0.000 2.531 209 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 209 V C -0.521 175.777 176.094 0.340 0.000 1.034 209 V CA -0.778 61.571 62.300 0.083 0.000 0.865 209 V CB 1.595 33.302 31.823 -0.193 0.000 0.995 209 V HN 0.614 nan 8.190 nan 0.000 0.424 210 I N 4.650 125.390 120.570 0.284 0.000 2.474 210 I HA 0.594 4.764 4.170 -0.000 0.000 0.294 210 I C -0.808 175.513 176.117 0.341 0.000 1.005 210 I CA -0.945 60.563 61.300 0.347 0.000 1.113 210 I CB 2.273 40.405 38.000 0.220 0.000 1.289 210 I HN 0.257 nan 8.210 nan 0.000 0.436 211 V N 4.439 124.593 119.914 0.399 0.000 2.376 211 V HA 0.365 4.484 4.120 -0.000 0.000 0.287 211 V C -0.171 176.029 176.094 0.178 0.000 1.015 211 V CA -0.430 61.994 62.300 0.207 0.000 0.834 211 V CB 1.652 33.472 31.823 -0.004 0.000 1.001 211 V HN 0.744 nan 8.190 nan 0.000 0.428 212 T N 3.580 118.210 114.554 0.125 0.000 2.767 212 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 212 T C -0.184 174.551 174.700 0.058 0.000 0.973 212 T CA -0.297 61.866 62.100 0.104 0.000 0.996 212 T CB 1.455 70.376 68.868 0.088 0.000 0.927 212 T HN 0.635 nan 8.240 nan 0.000 0.456 213 S N 1.870 117.608 115.700 0.063 0.000 2.541 213 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 213 S C -1.657 172.980 174.600 0.061 0.000 1.133 213 S CA -0.852 57.367 58.200 0.032 0.000 0.876 213 S CB 1.395 64.590 63.200 -0.009 0.000 1.105 213 S HN 0.578 nan 8.310 nan 0.000 0.470 214 K N 2.716 123.140 120.400 0.040 0.000 2.545 214 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 214 K C -1.442 175.190 176.600 0.053 0.000 0.948 214 K CA -0.545 55.775 56.287 0.056 0.000 0.827 214 K CB 0.764 33.277 32.500 0.023 0.000 1.128 214 K HN 0.762 nan 8.250 nan 0.000 0.429 215 H N 3.348 122.410 119.070 -0.014 0.000 2.533 215 H HA 0.355 4.911 4.556 -0.000 0.000 0.343 215 H C 0.049 175.365 175.328 -0.020 0.000 1.160 215 H CA -0.356 55.672 56.048 -0.032 0.000 1.218 215 H CB 1.644 31.378 29.762 -0.045 0.000 1.566 215 H HN 0.658 nan 8.280 nan 0.000 0.522 216 N N 1.973 120.526 118.700 -0.245 0.000 2.272 216 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 216 N C 0.518 176.109 175.510 0.135 0.000 1.014 216 N CA 0.806 53.823 53.050 -0.056 0.000 0.870 216 N CB 0.085 38.480 38.487 -0.153 0.000 0.975 216 N HN 0.537 nan 8.380 nan 0.000 0.433 217 N N 0.529 119.474 118.700 0.408 0.000 2.322 217 N HA 0.018 4.758 4.740 -0.000 0.000 0.194 217 N C -0.507 175.067 175.510 0.105 0.000 1.126 217 N CA 0.318 53.488 53.050 0.200 0.000 0.845 217 N CB 0.502 39.065 38.487 0.127 0.000 0.976 217 N HN 0.248 nan 8.380 nan 0.000 0.475 218 D N -1.307 119.170 120.400 0.129 0.000 2.643 218 D HA 0.202 4.842 4.640 -0.000 0.000 0.283 218 D C -0.609 175.769 176.300 0.130 0.000 1.242 218 D CA -0.353 53.704 54.000 0.095 0.000 0.863 218 D CB 1.145 41.966 40.800 0.035 0.000 1.382 218 D HN 0.024 nan 8.370 nan 0.000 0.444 219 T N -1.628 113.035 114.554 0.181 0.000 2.847 219 T HA 0.400 4.750 4.350 -0.000 0.000 0.279 219 T C 0.342 175.174 174.700 0.220 0.000 0.984 219 T CA -0.694 61.496 62.100 0.149 0.000 0.988 219 T CB 0.851 69.776 68.868 0.095 0.000 1.040 219 T HN 0.341 nan 8.240 nan 0.000 0.528 220 Q N 0.804 120.657 119.800 0.087 0.000 2.311 220 Q HA 0.192 4.532 4.340 -0.000 0.000 0.272 220 Q C -1.052 174.949 176.000 0.002 0.000 1.012 220 Q CA 0.113 55.966 55.803 0.082 0.000 0.891 220 Q CB 0.170 28.920 28.738 0.021 0.000 1.201 220 Q HN 0.774 nan 8.270 nan 0.000 0.391 221 H N 2.115 121.214 119.070 0.048 0.000 2.834 221 H HA 0.591 5.147 4.556 -0.000 0.000 0.369 221 H C -0.903 174.481 175.328 0.093 0.000 1.174 221 H CA -0.590 55.500 56.048 0.070 0.000 1.165 221 H CB 1.422 31.230 29.762 0.076 0.000 1.820 221 H HN 0.538 nan 8.280 nan 0.000 0.558 222 I N 0.867 121.580 120.570 0.239 0.000 2.498 222 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 222 I C -1.231 175.078 176.117 0.321 0.000 1.032 222 I CA -0.625 60.814 61.300 0.231 0.000 1.073 222 I CB 1.886 39.982 38.000 0.160 0.000 1.251 222 I HN 0.440 nan 8.210 nan 0.000 0.426 223 W N 6.973 128.341 121.300 0.113 0.000 2.573 223 W HA 0.579 5.239 4.660 0.000 0.000 0.326 223 W C -0.846 175.770 176.519 0.161 0.000 1.049 223 W CA -0.143 57.278 57.345 0.126 0.000 1.220 223 W CB 1.436 30.907 29.460 0.019 0.000 1.373 223 W HN 0.528 nan 8.180 nan 0.000 0.507 224 E N 3.465 123.615 120.200 -0.083 0.000 2.356 224 E HA 0.741 5.091 4.350 -0.000 0.000 0.275 224 E C -1.431 174.915 176.600 -0.424 0.000 0.904 224 E CA -1.034 55.320 56.400 -0.076 0.000 0.757 224 E CB 2.122 31.847 29.700 0.042 0.000 1.232 224 E HN 0.252 nan 8.360 nan 0.000 0.442 225 S N 0.642 116.256 115.700 -0.143 0.000 2.543 225 S HA 0.340 4.810 4.470 -0.000 0.000 0.274 225 S C -1.394 173.403 174.600 0.329 0.000 1.149 225 S CA -0.266 57.949 58.200 0.024 0.000 0.866 225 S CB 0.961 64.155 63.200 -0.010 0.000 1.111 225 S HN 0.696 nan 8.310 nan 0.000 0.457 226 D N 1.637 122.189 120.400 0.253 0.000 2.395 226 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 226 D C 0.952 177.266 176.300 0.023 0.000 1.110 226 D CA 0.855 54.992 54.000 0.227 0.000 0.835 226 D CB 0.089 40.958 40.800 0.115 0.000 0.965 226 D HN 1.229 nan 8.370 nan 0.000 0.505 227 S N -0.568 115.122 115.700 -0.017 0.000 2.205 227 S HA -0.232 4.238 4.470 -0.000 0.000 0.252 227 S C 0.667 175.251 174.600 -0.027 0.000 1.223 227 S CA 0.658 58.635 58.200 -0.371 0.000 1.349 227 S CB -2.414 60.172 63.200 -1.024 0.000 1.671 227 S HN 0.333 nan 8.310 nan 0.000 0.604 228 N N 2.792 121.549 118.700 0.094 0.000 2.280 228 N HA 0.262 5.002 4.740 -0.000 0.000 0.192 228 N C 0.346 175.969 175.510 0.188 0.000 1.109 228 N CA 1.085 54.201 53.050 0.109 0.000 0.855 228 N CB 0.358 38.867 38.487 0.036 0.000 0.974 228 N HN 1.032 nan 8.380 nan 0.000 0.482 229 E N -0.658 119.704 120.200 0.270 0.000 2.373 229 E HA 0.283 4.633 4.350 -0.000 0.000 0.272 229 E C -1.532 175.065 176.600 -0.005 0.000 1.231 229 E CA -1.001 55.431 56.400 0.054 0.000 0.906 229 E CB 0.653 30.322 29.700 -0.053 0.000 1.397 229 E HN -0.075 nan 8.360 nan 0.000 0.410 230 F N -0.452 119.296 119.950 -0.337 0.000 2.668 230 F HA 0.852 5.379 4.527 -0.000 0.000 0.309 230 F C -1.285 174.352 175.800 -0.272 0.000 1.117 230 F CA -0.197 57.499 58.000 -0.506 0.000 0.951 230 F CB 1.883 40.284 39.000 -0.998 0.000 1.323 230 F HN 0.803 nan 8.300 nan 0.000 0.451 231 S N 1.069 116.745 115.700 -0.039 0.000 2.595 231 S HA 0.921 5.391 4.470 -0.000 0.000 0.281 231 S C -1.851 172.881 174.600 0.220 0.000 1.117 231 S CA -0.748 57.516 58.200 0.106 0.000 0.873 231 S CB 1.785 64.995 63.200 0.016 0.000 1.108 231 S HN 0.940 nan 8.310 nan 0.000 0.477 232 V N 2.359 122.482 119.914 0.348 0.000 2.638 232 V HA 0.689 4.809 4.120 -0.000 0.000 0.306 232 V C -0.431 175.840 176.094 0.295 0.000 1.052 232 V CA -0.663 61.847 62.300 0.350 0.000 0.885 232 V CB 1.210 33.270 31.823 0.394 0.000 0.999 232 V HN 1.045 nan 8.190 nan 0.000 0.424 233 I N 1.287 122.012 120.570 0.258 0.000 2.894 233 I HA 0.975 5.145 4.170 -0.000 0.000 0.302 233 I C 0.053 176.230 176.117 0.100 0.000 1.188 233 I CA -1.068 60.339 61.300 0.179 0.000 1.014 233 I CB 2.240 40.298 38.000 0.096 0.000 1.242 233 I HN 0.634 nan 8.210 nan 0.000 0.430 234 A N 2.785 125.569 122.820 -0.059 0.000 2.477 234 A HA 0.142 4.462 4.320 -0.000 0.000 0.246 234 A C -0.094 177.368 177.584 -0.203 0.000 1.078 234 A CA -0.009 51.770 52.037 -0.429 0.000 0.770 234 A CB 0.050 18.870 19.000 -0.300 0.000 1.011 234 A HN 0.803 nan 8.150 nan 0.000 0.494 235 D N 3.510 123.783 120.400 -0.212 0.000 2.346 235 D HA 0.138 4.778 4.640 -0.000 0.000 0.260 235 D C -1.187 175.072 176.300 -0.068 0.000 1.252 235 D CA -1.460 52.492 54.000 -0.080 0.000 0.895 235 D CB 1.030 41.803 40.800 -0.046 0.000 1.097 235 D HN 0.309 nan 8.370 nan 0.000 0.489 236 P HA -0.051 nan 4.420 nan 0.000 0.234 236 P C 0.746 178.032 177.300 -0.024 0.000 1.167 236 P CA 0.413 63.495 63.100 -0.030 0.000 0.763 236 P CB 0.365 32.055 31.700 -0.016 0.000 0.835 237 R N -0.530 119.956 120.500 -0.022 0.000 2.297 237 R HA 0.268 4.608 4.340 -0.000 0.000 0.197 237 R C 1.383 177.669 176.300 -0.023 0.000 0.943 237 R CA 0.516 56.604 56.100 -0.019 0.000 1.038 237 R CB -0.235 30.056 30.300 -0.016 0.000 0.957 237 R HN 0.206 nan 8.270 nan 0.000 0.484 238 G N 1.746 110.529 108.800 -0.029 0.000 2.593 238 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.237 238 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.237 238 G C -0.682 174.205 174.900 -0.022 0.000 1.312 238 G CA -0.178 44.905 45.100 -0.027 0.000 0.896 238 G HN 0.396 nan 8.290 nan 0.000 0.574 239 N N 0.938 119.629 118.700 -0.015 0.000 2.663 239 N HA 0.409 5.149 4.740 -0.000 0.000 0.250 239 N C 1.532 177.033 175.510 -0.015 0.000 1.129 239 N CA 1.014 54.058 53.050 -0.010 0.000 0.995 239 N CB 0.506 38.990 38.487 -0.005 0.000 1.324 239 N HN 0.975 nan 8.380 nan 0.000 0.512 240 T N -0.037 114.506 114.554 -0.018 0.000 3.037 240 T HA 0.101 4.451 4.350 -0.000 0.000 0.252 240 T C 1.542 176.225 174.700 -0.028 0.000 1.073 240 T CA 0.189 62.274 62.100 -0.025 0.000 1.091 240 T CB -0.141 68.709 68.868 -0.030 0.000 0.935 240 T HN 0.337 nan 8.240 nan 0.000 0.488 241 L N 0.540 121.749 121.223 -0.024 0.000 2.341 241 L HA 0.333 4.673 4.340 -0.000 0.000 0.214 241 L C 2.514 179.362 176.870 -0.037 0.000 1.115 241 L CA 0.795 55.616 54.840 -0.031 0.000 0.820 241 L CB -0.704 41.340 42.059 -0.025 0.000 0.944 241 L HN 0.624 nan 8.230 nan 0.000 0.452 242 G N 0.541 109.323 108.800 -0.030 0.000 4.039 242 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 242 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 242 G C 0.555 175.430 174.900 -0.042 0.000 1.391 242 G CA 0.399 45.479 45.100 -0.035 0.000 0.920 242 G HN 0.348 nan 8.290 nan 0.000 0.599 243 R N -0.088 120.379 120.500 -0.054 0.000 2.764 243 R HA 0.545 4.885 4.340 -0.000 0.000 0.250 243 R C -0.047 176.206 176.300 -0.079 0.000 1.122 243 R CA 0.692 56.748 56.100 -0.072 0.000 1.022 243 R CB 0.708 30.950 30.300 -0.098 0.000 1.266 243 R HN 2.267 nan 8.270 nan 0.000 0.454 244 G N 0.955 109.709 108.800 -0.076 0.000 2.315 244 G HA2 0.055 4.015 3.960 -0.000 0.000 0.296 244 G HA3 0.055 4.015 3.960 -0.000 0.000 0.296 244 G C -1.551 173.316 174.900 -0.056 0.000 1.289 244 G CA -0.444 44.607 45.100 -0.081 0.000 0.996 244 G HN 0.562 nan 8.290 nan 0.000 0.487 245 T N 0.305 114.824 114.554 -0.059 0.000 2.952 245 T HA 0.693 5.043 4.350 -0.000 0.000 0.305 245 T C -0.725 173.966 174.700 -0.015 0.000 1.064 245 T CA -0.259 61.816 62.100 -0.041 0.000 1.008 245 T CB 1.971 70.795 68.868 -0.074 0.000 1.078 245 T HN 0.721 nan 8.240 nan 0.000 0.459 246 T N 3.643 118.209 114.554 0.021 0.000 2.792 246 T HA 0.527 4.877 4.350 -0.000 0.000 0.280 246 T C -0.280 174.482 174.700 0.104 0.000 0.990 246 T CA -0.651 61.489 62.100 0.067 0.000 0.960 246 T CB 0.431 69.348 68.868 0.082 0.000 0.939 246 T HN 0.348 nan 8.240 nan 0.000 0.439 247 I N 3.771 124.414 120.570 0.121 0.000 2.312 247 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 247 I C 0.481 176.689 176.117 0.151 0.000 1.008 247 I CA -0.443 60.941 61.300 0.140 0.000 1.226 247 I CB 0.997 39.078 38.000 0.135 0.000 1.371 247 I HN 0.532 nan 8.210 nan 0.000 0.468 248 T N 7.665 122.306 114.554 0.145 0.000 2.779 248 T HA 0.614 4.964 4.350 -0.000 0.000 0.280 248 T C 0.040 174.734 174.700 -0.010 0.000 0.987 248 T CA -0.452 61.682 62.100 0.057 0.000 0.966 248 T CB 1.347 70.296 68.868 0.135 0.000 0.933 248 T HN 0.258 nan 8.240 nan 0.000 0.442 249 L N 3.206 124.376 121.223 -0.089 0.000 2.322 249 L HA 0.568 4.908 4.340 -0.000 0.000 0.281 249 L C -0.322 176.492 176.870 -0.094 0.000 1.014 249 L CA -1.215 53.565 54.840 -0.101 0.000 0.815 249 L CB 1.802 43.777 42.059 -0.141 0.000 1.247 249 L HN 0.331 nan 8.230 nan 0.000 0.421 250 V N 5.060 124.941 119.914 -0.056 0.000 2.304 250 V HA 0.217 4.337 4.120 -0.000 0.000 0.262 250 V C 0.542 176.618 176.094 -0.031 0.000 1.061 250 V CA -0.396 61.888 62.300 -0.027 0.000 0.872 250 V CB 0.728 32.558 31.823 0.012 0.000 1.077 250 V HN 0.527 nan 8.190 nan 0.000 0.480 251 L N 4.725 125.928 121.223 -0.033 0.000 2.485 251 L HA 0.184 4.524 4.340 -0.000 0.000 0.275 251 L C 0.930 177.802 176.870 0.002 0.000 1.207 251 L CA 0.094 54.918 54.840 -0.026 0.000 0.855 251 L CB 0.161 42.229 42.059 0.015 0.000 1.114 251 L HN 0.533 nan 8.230 nan 0.000 0.485 252 K N 1.564 121.966 120.400 0.002 0.000 2.276 252 K HA -0.051 4.269 4.320 -0.000 0.000 0.259 252 K C 0.857 177.476 176.600 0.030 0.000 1.001 252 K CA -0.318 55.981 56.287 0.020 0.000 0.927 252 K CB 0.641 33.154 32.500 0.021 0.000 0.969 252 K HN 0.437 nan 8.250 nan 0.000 0.490 253 E N 2.215 122.432 120.200 0.028 0.000 2.118 253 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 253 E C 1.318 177.935 176.600 0.029 0.000 0.992 253 E CA 1.757 58.173 56.400 0.027 0.000 0.804 253 E CB 0.070 29.784 29.700 0.023 0.000 0.741 253 E HN 0.608 nan 8.360 nan 0.000 0.458 254 E N -0.530 119.690 120.200 0.033 0.000 2.502 254 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 254 E C 0.723 177.353 176.600 0.050 0.000 1.062 254 E CA 0.815 57.236 56.400 0.034 0.000 0.867 254 E CB 0.222 29.944 29.700 0.036 0.000 0.888 254 E HN 0.246 nan 8.360 nan 0.000 0.510 255 A N 1.541 124.406 122.820 0.075 0.000 2.535 255 A HA 0.165 4.485 4.320 -0.000 0.000 0.273 255 A C 1.870 179.533 177.584 0.131 0.000 1.267 255 A CA 0.259 52.391 52.037 0.158 0.000 0.940 255 A CB -0.152 18.980 19.000 0.219 0.000 1.101 255 A HN 0.266 nan 8.150 nan 0.000 0.521 256 S N -0.027 115.703 115.700 0.051 0.000 2.440 256 S HA -0.222 4.248 4.470 -0.000 0.000 0.238 256 S C 1.418 176.021 174.600 0.005 0.000 1.010 256 S CA 1.583 59.807 58.200 0.040 0.000 0.972 256 S CB -0.337 62.877 63.200 0.024 0.000 0.774 256 S HN 0.480 nan 8.310 nan 0.000 0.501 257 D N 0.969 121.308 120.400 -0.101 0.000 2.218 257 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 257 D C 1.050 177.240 176.300 -0.182 0.000 0.976 257 D CA 0.868 54.756 54.000 -0.186 0.000 0.853 257 D CB -0.480 40.129 40.800 -0.319 0.000 0.939 257 D HN 0.676 nan 8.370 nan 0.000 0.481 258 Y N -0.376 119.982 120.300 0.098 0.000 2.632 258 Y HA 0.096 4.646 4.550 -0.000 0.000 0.301 258 Y C 1.755 177.733 175.900 0.131 0.000 1.172 258 Y CA 0.080 58.268 58.100 0.146 0.000 1.328 258 Y CB 0.093 38.677 38.460 0.207 0.000 1.016 258 Y HN 0.020 nan 8.280 nan 0.000 0.529 259 L N -0.605 120.726 121.223 0.181 0.000 2.585 259 L HA 0.071 4.411 4.340 -0.000 0.000 0.226 259 L C 0.444 177.397 176.870 0.140 0.000 1.113 259 L CA 0.107 55.040 54.840 0.156 0.000 0.876 259 L CB 0.101 42.228 42.059 0.113 0.000 1.072 259 L HN 0.012 nan 8.230 nan 0.000 0.468 260 E N 1.178 121.441 120.200 0.105 0.000 2.259 260 E HA 0.097 4.447 4.350 -0.000 0.000 0.281 260 E C 1.036 177.697 176.600 0.100 0.000 1.037 260 E CA -0.073 56.377 56.400 0.083 0.000 0.854 260 E CB 1.799 31.518 29.700 0.031 0.000 1.051 260 E HN 0.196 nan 8.360 nan 0.000 0.409 261 L N 2.410 123.696 121.223 0.104 0.000 2.013 261 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 261 L C 2.023 178.927 176.870 0.057 0.000 1.073 261 L CA 1.739 56.637 54.840 0.097 0.000 0.753 261 L CB -0.445 41.652 42.059 0.064 0.000 0.890 261 L HN 0.565 nan 8.230 nan 0.000 0.432 262 D N -1.291 119.124 120.400 0.024 0.000 2.144 262 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 262 D C 1.810 178.116 176.300 0.010 0.000 0.984 262 D CA 1.873 55.875 54.000 0.004 0.000 0.834 262 D CB -0.569 40.223 40.800 -0.012 0.000 0.955 262 D HN 0.258 nan 8.370 nan 0.000 0.465 263 T N 1.224 115.791 114.554 0.022 0.000 2.708 263 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 263 T C 2.044 176.784 174.700 0.066 0.000 1.037 263 T CA 0.645 62.760 62.100 0.024 0.000 1.146 263 T CB 0.009 68.877 68.868 0.000 0.000 0.865 263 T HN 0.113 nan 8.240 nan 0.000 0.435 264 I N 1.441 122.075 120.570 0.107 0.000 2.179 264 I HA -0.103 4.067 4.170 -0.000 0.000 0.242 264 I C 2.324 178.478 176.117 0.062 0.000 1.088 264 I CA 1.486 62.863 61.300 0.128 0.000 1.357 264 I CB -0.949 37.155 38.000 0.173 0.000 1.051 264 I HN 0.295 nan 8.210 nan 0.000 0.409 265 K N 0.563 120.991 120.400 0.048 0.000 2.032 265 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 265 K C 1.873 178.449 176.600 -0.039 0.000 1.048 265 K CA 1.413 57.708 56.287 0.014 0.000 0.927 265 K CB -0.218 32.287 32.500 0.009 0.000 0.712 265 K HN 0.325 nan 8.250 nan 0.000 0.441 266 N N 1.019 119.690 118.700 -0.049 0.000 2.166 266 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 266 N C 1.882 177.285 175.510 -0.178 0.000 1.019 266 N CA 1.059 54.053 53.050 -0.093 0.000 0.856 266 N CB -0.136 38.309 38.487 -0.070 0.000 0.993 266 N HN 0.162 nan 8.380 nan 0.000 0.426 267 L N 0.251 121.366 121.223 -0.180 0.000 2.072 267 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 267 L C 2.240 178.850 176.870 -0.435 0.000 1.079 267 L CA 0.620 55.225 54.840 -0.391 0.000 0.752 267 L CB -0.349 41.607 42.059 -0.172 0.000 0.906 267 L HN -0.060 nan 8.230 nan 0.000 0.436 268 V N 0.118 119.939 119.914 -0.156 0.000 2.427 268 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 268 V C 2.441 178.477 176.094 -0.097 0.000 1.051 268 V CA 1.767 64.030 62.300 -0.062 0.000 1.048 268 V CB -0.496 31.336 31.823 0.014 0.000 0.666 268 V HN 0.420 nan 8.190 nan 0.000 0.456 269 K N 0.353 120.677 120.400 -0.127 0.000 2.288 269 K HA -0.155 4.165 4.320 -0.000 0.000 0.201 269 K C 2.168 178.653 176.600 -0.191 0.000 1.048 269 K CA 1.151 57.356 56.287 -0.137 0.000 0.956 269 K CB -0.025 32.407 32.500 -0.113 0.000 0.746 269 K HN 0.419 nan 8.250 nan 0.000 0.461 270 K N -0.587 119.658 120.400 -0.258 0.000 2.262 270 K HA -0.064 4.256 4.320 -0.000 0.000 0.200 270 K C 1.027 177.536 176.600 -0.153 0.000 1.049 270 K CA 0.805 56.921 56.287 -0.284 0.000 0.979 270 K CB 0.134 32.379 32.500 -0.425 0.000 0.773 270 K HN 0.266 nan 8.250 nan 0.000 0.474 271 Y N -0.188 120.058 120.300 -0.091 0.000 2.481 271 Y HA 0.027 4.577 4.550 -0.000 0.000 0.258 271 Y C 2.147 177.998 175.900 -0.082 0.000 1.103 271 Y CA 0.064 58.123 58.100 -0.068 0.000 1.287 271 Y CB 0.835 39.256 38.460 -0.065 0.000 1.108 271 Y HN 0.186 nan 8.280 nan 0.000 0.529 272 S N -0.687 115.021 115.700 0.013 0.000 2.511 272 S HA -0.104 4.366 4.470 -0.000 0.000 0.214 272 S C 1.589 176.097 174.600 -0.153 0.000 0.997 272 S CA -0.020 58.158 58.200 -0.037 0.000 0.908 272 S CB -0.040 63.136 63.200 -0.041 0.000 0.803 272 S HN 0.435 nan 8.310 nan 0.000 0.504 273 Q N 0.788 120.392 119.800 -0.326 0.000 2.268 273 Q HA -0.126 4.214 4.340 -0.000 0.000 0.210 273 Q C 0.232 175.853 176.000 -0.631 0.000 0.988 273 Q CA 1.660 57.108 55.803 -0.592 0.000 0.883 273 Q CB -0.278 27.886 28.738 -0.957 0.000 0.911 273 Q HN 0.796 nan 8.270 nan 0.000 0.430 274 F N -0.025 119.928 119.950 0.005 0.000 2.735 274 F HA 0.337 4.864 4.527 -0.000 0.000 0.304 274 F C -0.305 175.484 175.800 -0.018 0.000 1.119 274 F CA -0.995 57.000 58.000 -0.009 0.000 1.280 274 F CB 0.772 39.772 39.000 0.000 0.000 0.994 274 F HN -0.061 nan 8.300 nan 0.000 0.520 275 I N 1.323 121.937 120.570 0.072 0.000 2.353 275 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 275 I C 0.662 176.757 176.117 -0.035 0.000 0.992 275 I CA -0.252 61.081 61.300 0.055 0.000 1.268 275 I CB 0.925 38.971 38.000 0.077 0.000 1.387 275 I HN 0.174 nan 8.210 nan 0.000 0.478 276 N N 5.250 123.858 118.700 -0.154 0.000 2.485 276 N HA 0.044 4.784 4.740 -0.000 0.000 0.199 276 N C -0.667 174.426 175.510 -0.695 0.000 1.236 276 N CA 0.502 53.310 53.050 -0.403 0.000 0.852 276 N CB -0.046 38.137 38.487 -0.507 0.000 1.018 276 N HN 0.328 nan 8.380 nan 0.000 0.457 277 F N 0.787 120.717 119.950 -0.032 0.000 2.551 277 F HA 0.397 4.924 4.527 -0.000 0.000 0.316 277 F C -2.021 173.729 175.800 -0.084 0.000 1.089 277 F CA -2.697 55.276 58.000 -0.044 0.000 0.915 277 F CB 1.892 40.870 39.000 -0.036 0.000 1.186 277 F HN -0.190 nan 8.300 nan 0.000 0.456 278 P HA 0.216 nan 4.420 nan 0.000 0.271 278 P C -0.672 176.487 177.300 -0.235 0.000 1.220 278 P CA 0.346 63.355 63.100 -0.152 0.000 0.768 278 P CB 1.001 32.617 31.700 -0.141 0.000 0.848 279 I N 4.289 124.650 120.570 -0.348 0.000 2.433 279 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 279 I C -0.205 175.693 176.117 -0.365 0.000 1.001 279 I CA -0.913 60.252 61.300 -0.225 0.000 1.119 279 I CB 1.266 39.220 38.000 -0.076 0.000 1.289 279 I HN 0.312 nan 8.210 nan 0.000 0.438 280 Y N 4.178 124.501 120.300 0.039 0.000 2.524 280 Y HA 0.617 5.167 4.550 -0.000 0.000 0.344 280 Y C -0.191 175.903 175.900 0.323 0.000 1.012 280 Y CA -1.013 57.183 58.100 0.160 0.000 1.068 280 Y CB 2.173 40.707 38.460 0.124 0.000 1.249 280 Y HN 0.126 nan 8.280 nan 0.000 0.468 281 V N 1.658 121.924 119.914 0.585 0.000 2.487 281 V HA 0.128 4.248 4.120 -0.000 0.000 0.298 281 V C -0.881 175.584 176.094 0.618 0.000 1.028 281 V CA -1.178 61.447 62.300 0.543 0.000 0.860 281 V CB 1.804 33.809 31.823 0.303 0.000 0.991 281 V HN 0.850 nan 8.190 nan 0.000 0.427 282 W N 6.225 127.743 121.300 0.363 0.000 2.605 282 W HA 0.393 5.052 4.660 -0.000 0.000 0.327 282 W C 0.124 176.760 176.519 0.194 0.000 1.332 282 W CA 0.139 57.481 57.345 -0.006 0.000 1.403 282 W CB 0.950 30.220 29.460 -0.316 0.000 1.452 282 W HN 0.761 nan 8.180 nan 0.000 0.503 283 S N 3.234 118.807 115.700 -0.211 0.000 2.671 283 S HA 0.673 5.143 4.470 -0.000 0.000 0.299 283 S C -0.367 173.730 174.600 -0.839 0.000 1.116 283 S CA -0.879 57.116 58.200 -0.342 0.000 0.912 283 S CB 1.655 64.742 63.200 -0.187 0.000 1.130 283 S HN 0.403 nan 8.310 nan 0.000 0.501 284 S N -0.591 114.422 115.700 -1.145 0.000 2.608 284 S HA 0.931 5.401 4.470 -0.000 0.000 0.291 284 S C -0.304 173.895 174.600 -0.669 0.000 1.146 284 S CA -0.641 56.762 58.200 -1.329 0.000 1.043 284 S CB 1.001 63.142 63.200 -1.765 0.000 1.037 284 S HN 1.343 nan 8.310 nan 0.000 0.520 285 K N 0.546 120.631 120.400 -0.525 0.000 2.482 285 K HA 0.836 5.156 4.320 -0.000 0.000 0.257 285 K C -0.363 176.093 176.600 -0.240 0.000 0.969 285 K CA -0.911 55.190 56.287 -0.310 0.000 0.842 285 K CB 1.324 33.680 32.500 -0.239 0.000 1.359 285 K HN 0.786 nan 8.250 nan 0.000 0.441 329 T N 2.086 116.619 114.554 -0.036 0.000 2.791 329 T HA 0.602 4.952 4.350 -0.000 0.000 0.288 329 T C -0.168 174.489 174.700 -0.072 0.000 0.999 329 T CA 0.029 62.073 62.100 -0.093 0.000 0.952 329 T CB 0.364 69.186 68.868 -0.077 0.000 0.938 329 T HN 1.395 nan 8.240 nan 0.000 0.444 330 V N 0.706 120.519 119.914 -0.168 0.000 2.667 330 V HA 0.840 4.960 4.120 -0.000 0.000 0.308 330 V C -1.382 174.514 176.094 -0.330 0.000 1.048 330 V CA -1.282 60.951 62.300 -0.112 0.000 0.928 330 V CB 1.513 33.283 31.823 -0.089 0.000 1.004 330 V HN 0.832 nan 8.190 nan 0.000 0.444 331 W N 1.605 122.703 121.300 -0.338 0.000 2.573 331 W HA 0.812 5.472 4.660 -0.000 0.000 0.326 331 W C -0.284 175.592 176.519 -1.072 0.000 1.049 331 W CA 0.174 57.075 57.345 -0.739 0.000 1.220 331 W CB 1.663 30.680 29.460 -0.739 0.000 1.373 331 W HN 0.952 nan 8.180 nan 0.000 0.507 332 D N 0.372 120.059 120.400 -1.190 0.000 2.694 332 D HA 0.249 4.889 4.640 -0.000 0.000 0.260 332 D C -1.773 174.197 176.300 -0.550 0.000 1.250 332 D CA -0.887 52.567 54.000 -0.910 0.000 0.763 332 D CB 0.832 41.461 40.800 -0.286 0.000 1.311 332 D HN 0.270 nan 8.370 nan 0.000 0.420 333 W N 1.497 122.851 121.300 0.090 0.000 2.251 333 W HA 0.283 4.943 4.660 -0.000 0.000 0.327 333 W C 0.682 177.301 176.519 0.167 0.000 1.361 333 W CA -0.140 57.334 57.345 0.215 0.000 1.234 333 W CB 0.479 29.982 29.460 0.071 0.000 1.212 333 W HN 0.191 nan 8.180 nan 0.000 0.557 334 E N 3.465 123.962 120.200 0.494 0.000 2.176 334 E HA 0.237 4.587 4.350 -0.000 0.000 0.267 334 E C -1.261 175.564 176.600 0.374 0.000 0.893 334 E CA -1.216 55.378 56.400 0.324 0.000 0.761 334 E CB 1.164 30.948 29.700 0.140 0.000 1.133 334 E HN 0.344 nan 8.360 nan 0.000 0.409 335 L N 5.224 126.617 121.223 0.283 0.000 2.410 335 L HA 0.069 4.409 4.340 -0.000 0.000 0.273 335 L C 0.468 177.308 176.870 -0.050 0.000 1.144 335 L CA 0.504 55.337 54.840 -0.013 0.000 0.863 335 L CB 0.679 42.725 42.059 -0.021 0.000 1.140 335 L HN 0.803 nan 8.230 nan 0.000 0.463 336 M N 3.238 122.766 119.600 -0.121 0.000 2.414 336 M HA 0.205 4.685 4.480 -0.000 0.000 0.251 336 M C -0.125 176.105 176.300 -0.116 0.000 1.116 336 M CA 0.230 55.480 55.300 -0.083 0.000 1.056 336 M CB -1.012 31.557 32.600 -0.053 0.000 1.388 336 M HN 0.806 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.609 118.700 -0.151 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.966 53.050 -0.140 0.000 0.885 337 N CB 0.000 38.401 38.487 -0.144 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667