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 2gfd_1_B DATA FIRST_RESID 74 DATA SEQUENCE EKFAFQAEVN RMMKLIINSL YKNKEIFLRE LISNASDALD KIRLISLTDE DATA SEQUENCE NALAGNEELT VKIKCDKEKN LLHVTDTGVG MTREELVKNL GTIAXXGTSE DATA SEQUENCE FLNKMTEAQX XXXSTSELIG 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 0.000 176.483 176.600 -0.195 0.000 1.382 74 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 74 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 75 K N 1.292 121.431 120.400 -0.435 0.000 2.213 75 K HA 0.683 5.003 4.320 -0.000 0.000 0.270 75 K C -0.857 175.309 176.600 -0.724 0.000 1.002 75 K CA -0.150 55.898 56.287 -0.398 0.000 0.868 75 K CB 0.343 32.685 32.500 -0.263 0.000 1.093 75 K HN -0.019 nan 8.250 nan 0.000 0.454 76 F N 0.084 119.648 119.950 -0.644 0.000 2.631 76 F HA 0.791 5.318 4.527 -0.000 0.000 0.328 76 F C 0.538 175.824 175.800 -0.857 0.000 1.067 76 F CA -1.326 56.193 58.000 -0.802 0.000 0.969 76 F CB 2.417 40.674 39.000 -1.239 0.000 1.332 76 F HN 0.611 nan 8.300 nan 0.000 0.490 77 A N 0.467 123.077 122.820 -0.350 0.000 2.380 77 A HA 0.783 5.103 4.320 -0.000 0.000 0.315 77 A C -1.289 176.259 177.584 -0.060 0.000 1.101 77 A CA -0.579 51.345 52.037 -0.188 0.000 0.771 77 A CB 0.518 19.497 19.000 -0.036 0.000 1.287 77 A HN 0.530 nan 8.150 nan 0.000 0.436 78 F N 0.610 120.683 119.950 0.204 0.000 2.444 78 F HA 0.277 4.804 4.527 -0.000 0.000 0.331 78 F C 1.287 177.199 175.800 0.186 0.000 1.167 78 F CA 0.624 58.811 58.000 0.311 0.000 1.262 78 F CB 0.775 39.935 39.000 0.267 0.000 1.196 78 F HN 0.685 nan 8.300 nan 0.000 0.583 79 Q N 1.111 121.150 119.800 0.398 0.000 2.394 79 Q HA 0.295 4.635 4.340 -0.000 0.000 0.248 79 Q C 0.893 177.009 176.000 0.193 0.000 0.992 79 Q CA 0.032 55.977 55.803 0.237 0.000 0.888 79 Q CB 1.479 30.340 28.738 0.204 0.000 1.257 79 Q HN 0.875 nan 8.270 nan 0.000 0.462 80 A N 3.381 126.278 122.820 0.129 0.000 1.873 80 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 80 A C 1.604 179.228 177.584 0.067 0.000 1.193 80 A CA 2.158 54.248 52.037 0.089 0.000 0.629 80 A CB -0.638 18.402 19.000 0.066 0.000 0.826 80 A HN 0.925 nan 8.150 nan 0.000 0.447 81 E N -0.392 119.852 120.200 0.073 0.000 2.209 81 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 81 E C 1.815 178.435 176.600 0.033 0.000 0.993 81 E CA 1.096 57.533 56.400 0.061 0.000 0.819 81 E CB -0.406 29.344 29.700 0.084 0.000 0.745 81 E HN 0.401 nan 8.360 nan 0.000 0.477 82 V N 1.287 121.221 119.914 0.033 0.000 2.488 82 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 82 V C 1.747 177.723 176.094 -0.196 0.000 1.046 82 V CA 1.382 63.630 62.300 -0.086 0.000 1.053 82 V CB -0.402 31.450 31.823 0.047 0.000 0.679 82 V HN 0.299 nan 8.190 nan 0.000 0.458 83 N N 0.583 119.223 118.700 -0.100 0.000 2.120 83 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 83 N C 1.991 177.431 175.510 -0.116 0.000 1.024 83 N CA 1.359 54.321 53.050 -0.147 0.000 0.852 83 N CB -0.279 38.179 38.487 -0.049 0.000 1.003 83 N HN 0.490 nan 8.380 nan 0.000 0.424 84 R N 0.464 120.930 120.500 -0.056 0.000 2.073 84 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 84 R C 2.300 178.581 176.300 -0.032 0.000 1.134 84 R CA 1.112 57.192 56.100 -0.033 0.000 0.952 84 R CB -0.354 29.944 30.300 -0.002 0.000 0.850 84 R HN 0.242 nan 8.270 nan 0.000 0.433 85 M N 0.485 120.065 119.600 -0.033 0.000 2.117 85 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 85 M C 2.191 178.471 176.300 -0.033 0.000 1.065 85 M CA 1.710 57.018 55.300 0.014 0.000 1.114 85 M CB 0.037 32.645 32.600 0.014 0.000 1.361 85 M HN 0.135 nan 8.290 nan 0.000 0.408 86 M N -0.290 119.212 119.600 -0.162 0.000 2.108 86 M HA -0.259 4.221 4.480 -0.000 0.000 0.261 86 M C 2.006 178.285 176.300 -0.035 0.000 1.066 86 M CA 1.826 57.060 55.300 -0.110 0.000 1.107 86 M CB -0.452 31.996 32.600 -0.253 0.000 1.356 86 M HN 0.217 nan 8.290 nan 0.000 0.406 87 K N 0.426 120.791 120.400 -0.059 0.000 2.057 87 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 87 K C 1.892 178.496 176.600 0.007 0.000 1.049 87 K CA 1.148 57.417 56.287 -0.029 0.000 0.931 87 K CB -0.255 32.221 32.500 -0.040 0.000 0.714 87 K HN 0.297 nan 8.250 nan 0.000 0.440 88 L N 0.846 122.073 121.223 0.007 0.000 2.017 88 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 88 L C 2.398 179.294 176.870 0.043 0.000 1.073 88 L CA 1.247 56.093 54.840 0.010 0.000 0.745 88 L CB -0.445 41.602 42.059 -0.021 0.000 0.894 88 L HN 0.185 nan 8.230 nan 0.000 0.432 89 I N -0.132 120.487 120.570 0.082 0.000 2.163 89 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 89 I C 2.456 178.642 176.117 0.115 0.000 1.085 89 I CA 1.636 63.008 61.300 0.120 0.000 1.347 89 I CB -0.224 37.887 38.000 0.185 0.000 1.044 89 I HN 0.195 nan 8.210 nan 0.000 0.408 90 I N 0.678 121.314 120.570 0.110 0.000 2.226 90 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 90 I C 2.115 178.324 176.117 0.153 0.000 1.100 90 I CA 1.322 62.694 61.300 0.121 0.000 1.374 90 I CB -0.524 37.530 38.000 0.089 0.000 1.057 90 I HN 0.325 nan 8.210 nan 0.000 0.413 91 N N 0.453 119.230 118.700 0.128 0.000 2.331 91 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 91 N C 1.822 177.492 175.510 0.266 0.000 1.019 91 N CA 1.619 54.778 53.050 0.182 0.000 0.881 91 N CB -0.045 38.495 38.487 0.089 0.000 0.972 91 N HN 0.373 nan 8.380 nan 0.000 0.435 92 S N -0.611 115.171 115.700 0.138 0.000 2.556 92 S HA 0.234 4.704 4.470 -0.000 0.000 0.216 92 S C 1.325 175.918 174.600 -0.012 0.000 0.970 92 S CA -0.155 58.081 58.200 0.061 0.000 0.912 92 S CB 0.100 63.311 63.200 0.018 0.000 0.790 92 S HN 0.155 nan 8.310 nan 0.000 0.504 93 L N 0.544 121.783 121.223 0.026 0.000 3.086 93 L HA 0.304 4.644 4.340 -0.000 0.000 0.274 93 L C 1.413 178.269 176.870 -0.024 0.000 1.184 93 L CA -0.190 54.639 54.840 -0.019 0.000 1.002 93 L CB -0.006 42.081 42.059 0.048 0.000 1.383 93 L HN 0.444 nan 8.230 nan 0.000 0.582 94 Y N -0.003 120.328 120.300 0.052 0.000 2.556 94 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 94 Y C 2.075 178.013 175.900 0.063 0.000 1.149 94 Y CA 1.118 59.251 58.100 0.055 0.000 1.329 94 Y CB -0.528 37.956 38.460 0.041 0.000 0.975 94 Y HN 0.037 nan 8.280 nan 0.000 0.561 95 K N 0.372 120.480 120.400 -0.487 0.000 2.393 95 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 95 K C 0.070 176.625 176.600 -0.075 0.000 1.026 95 K CA 0.466 56.574 56.287 -0.298 0.000 1.064 95 K CB 0.141 32.364 32.500 -0.461 0.000 0.833 95 K HN 0.289 nan 8.250 nan 0.000 0.521 96 N N 0.815 119.499 118.700 -0.027 0.000 2.664 96 N HA 0.129 4.869 4.740 -0.000 0.000 0.287 96 N C -0.443 175.133 175.510 0.111 0.000 1.869 96 N CA -0.128 52.955 53.050 0.054 0.000 0.832 96 N CB 0.510 39.017 38.487 0.033 0.000 1.293 96 N HN -0.045 nan 8.380 nan 0.000 0.498 97 K N 0.106 120.599 120.400 0.155 0.000 2.160 97 K HA -0.221 4.099 4.320 -0.000 0.000 0.206 97 K C 1.324 178.098 176.600 0.290 0.000 1.047 97 K CA 1.652 58.057 56.287 0.197 0.000 0.930 97 K CB 0.117 32.740 32.500 0.205 0.000 0.720 97 K HN 0.593 nan 8.250 nan 0.000 0.450 98 E N 1.499 121.899 120.200 0.334 0.000 2.333 98 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 98 E C 1.865 178.532 176.600 0.112 0.000 1.010 98 E CA 0.949 57.557 56.400 0.346 0.000 0.841 98 E CB -0.573 29.370 29.700 0.405 0.000 0.757 98 E HN 0.446 nan 8.360 nan 0.000 0.508 99 I N 1.495 122.106 120.570 0.069 0.000 2.567 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 99 I C 2.077 178.062 176.117 -0.219 0.000 1.184 99 I CA 0.998 62.215 61.300 -0.137 0.000 1.451 99 I CB -0.196 37.780 38.000 -0.039 0.000 1.089 99 I HN 0.243 nan 8.210 nan 0.000 0.441 100 F N 0.497 120.354 119.950 -0.155 0.000 2.161 100 F HA -0.227 4.300 4.527 -0.000 0.000 0.300 100 F C 1.855 177.544 175.800 -0.185 0.000 1.089 100 F CA 1.255 59.150 58.000 -0.176 0.000 1.282 100 F CB -1.148 37.728 39.000 -0.207 0.000 1.010 100 F HN 0.058 nan 8.300 nan 0.000 0.485 101 L N 0.955 121.278 121.223 -1.501 0.000 2.141 101 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 101 L C 2.747 179.276 176.870 -0.569 0.000 1.094 101 L CA 1.500 55.685 54.840 -1.092 0.000 0.763 101 L CB -0.987 40.553 42.059 -0.866 0.000 0.908 101 L HN 0.287 nan 8.230 nan 0.000 0.437 102 R N -0.811 119.205 120.500 -0.806 0.000 2.075 102 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 102 R C 1.990 178.069 176.300 -0.368 0.000 1.126 102 R CA 1.279 56.883 56.100 -0.826 0.000 0.963 102 R CB 0.005 29.561 30.300 -1.240 0.000 0.858 102 R HN 0.327 nan 8.270 nan 0.000 0.435 103 E N 0.797 120.820 120.200 -0.295 0.000 2.072 103 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 103 E C 2.109 178.647 176.600 -0.102 0.000 0.985 103 E CA 0.926 57.240 56.400 -0.144 0.000 0.801 103 E CB -0.213 29.438 29.700 -0.082 0.000 0.750 103 E HN 0.396 nan 8.360 nan 0.000 0.452 104 L N 0.296 121.446 121.223 -0.123 0.000 2.027 104 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 104 L C 2.539 179.374 176.870 -0.058 0.000 1.074 104 L CA 0.875 55.677 54.840 -0.063 0.000 0.745 104 L CB -0.334 41.694 42.059 -0.052 0.000 0.898 104 L HN 0.076 nan 8.230 nan 0.000 0.433 105 I N -1.170 119.353 120.570 -0.077 0.000 2.394 105 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 105 I C 2.769 178.873 176.117 -0.020 0.000 1.136 105 I CA 1.068 62.348 61.300 -0.034 0.000 1.425 105 I CB -0.140 37.854 38.000 -0.010 0.000 1.079 105 I HN 0.192 nan 8.210 nan 0.000 0.425 106 S N 0.787 116.463 115.700 -0.040 0.000 2.383 106 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 106 S C 1.840 176.425 174.600 -0.025 0.000 1.026 106 S CA 1.398 59.587 58.200 -0.018 0.000 0.981 106 S CB -0.181 62.999 63.200 -0.034 0.000 0.818 106 S HN 0.404 nan 8.310 nan 0.000 0.472 107 N N 1.703 120.377 118.700 -0.044 0.000 2.216 107 N HA 0.096 4.836 4.740 -0.000 0.000 0.183 107 N C 1.822 177.288 175.510 -0.074 0.000 1.017 107 N CA 1.174 54.187 53.050 -0.063 0.000 0.861 107 N CB -0.759 37.686 38.487 -0.070 0.000 0.986 107 N HN 0.470 nan 8.380 nan 0.000 0.428 108 A N 0.200 122.983 122.820 -0.062 0.000 1.902 108 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 108 A C 2.448 179.972 177.584 -0.100 0.000 1.181 108 A CA 2.017 54.004 52.037 -0.083 0.000 0.623 108 A CB -0.956 18.008 19.000 -0.059 0.000 0.818 108 A HN 0.322 nan 8.150 nan 0.000 0.443 109 S N -0.399 115.285 115.700 -0.026 0.000 2.382 109 S HA -0.181 4.289 4.470 -0.000 0.000 0.228 109 S C 1.637 176.256 174.600 0.032 0.000 1.027 109 S CA 1.687 59.922 58.200 0.058 0.000 0.991 109 S CB -0.528 62.765 63.200 0.155 0.000 0.823 109 S HN 0.559 nan 8.310 nan 0.000 0.469 110 D N 1.408 121.803 120.400 -0.009 0.000 2.117 110 D HA 0.023 4.663 4.640 -0.000 0.000 0.197 110 D C 2.204 178.462 176.300 -0.070 0.000 0.987 110 D CA 1.304 55.291 54.000 -0.023 0.000 0.829 110 D CB -0.647 40.124 40.800 -0.047 0.000 0.961 110 D HN 0.494 nan 8.370 nan 0.000 0.460 111 A N 0.406 123.156 122.820 -0.117 0.000 1.969 111 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 111 A C 2.332 179.793 177.584 -0.205 0.000 1.169 111 A CA 0.783 52.729 52.037 -0.151 0.000 0.635 111 A CB -0.642 18.262 19.000 -0.161 0.000 0.810 111 A HN 0.205 nan 8.150 nan 0.000 0.445 112 L N -0.707 120.329 121.223 -0.312 0.000 2.156 112 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 112 L C 1.875 178.547 176.870 -0.330 0.000 1.095 112 L CA 1.054 55.544 54.840 -0.584 0.000 0.770 112 L CB -0.424 40.807 42.059 -1.379 0.000 0.914 112 L HN 0.292 nan 8.230 nan 0.000 0.439 113 D N 0.139 120.511 120.400 -0.046 0.000 2.144 113 D HA -0.143 4.497 4.640 -0.000 0.000 0.200 113 D C 2.148 178.465 176.300 0.028 0.000 0.978 113 D CA 0.966 55.047 54.000 0.136 0.000 0.833 113 D CB 0.058 40.945 40.800 0.145 0.000 0.961 113 D HN 0.251 nan 8.370 nan 0.000 0.470 114 K N 0.338 120.717 120.400 -0.036 0.000 2.009 114 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 114 K C 2.125 178.689 176.600 -0.060 0.000 1.049 114 K CA 0.620 56.877 56.287 -0.049 0.000 0.929 114 K CB -0.238 32.218 32.500 -0.073 0.000 0.714 114 K HN 0.079 nan 8.250 nan 0.000 0.440 115 I N 1.524 122.036 120.570 -0.096 0.000 2.493 115 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 115 I C 2.287 178.371 176.117 -0.054 0.000 1.160 115 I CA 1.166 62.405 61.300 -0.101 0.000 1.445 115 I CB -0.198 37.717 38.000 -0.142 0.000 1.086 115 I HN 0.053 nan 8.210 nan 0.000 0.433 116 R N -0.170 120.319 120.500 -0.019 0.000 2.073 116 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 116 R C 2.240 178.553 176.300 0.021 0.000 1.120 116 R CA 1.327 57.448 56.100 0.034 0.000 0.967 116 R CB -0.197 30.180 30.300 0.128 0.000 0.862 116 R HN 0.365 nan 8.270 nan 0.000 0.436 117 L N 0.318 121.549 121.223 0.013 0.000 2.046 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 117 L C 2.322 179.188 176.870 -0.007 0.000 1.077 117 L CA 1.199 56.042 54.840 0.005 0.000 0.747 117 L CB -0.295 41.764 42.059 0.000 0.000 0.896 117 L HN 0.243 nan 8.230 nan 0.000 0.432 118 I N -0.324 120.234 120.570 -0.019 0.000 2.394 118 I HA -0.243 3.927 4.170 -0.000 0.000 0.251 118 I C 2.583 178.688 176.117 -0.020 0.000 1.136 118 I CA 1.381 62.666 61.300 -0.024 0.000 1.425 118 I CB -0.263 37.711 38.000 -0.043 0.000 1.079 118 I HN 0.314 nan 8.210 nan 0.000 0.425 119 S N 0.703 116.392 115.700 -0.018 0.000 2.603 119 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 119 S C 1.731 176.328 174.600 -0.004 0.000 0.972 119 S CA 0.455 58.647 58.200 -0.013 0.000 0.935 119 S CB -0.459 62.735 63.200 -0.010 0.000 0.769 119 S HN 0.437 nan 8.310 nan 0.000 0.536 120 L N 1.342 122.563 121.223 -0.002 0.000 2.162 120 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 120 L C 3.008 179.877 176.870 -0.002 0.000 1.086 120 L CA 1.431 56.271 54.840 -0.000 0.000 0.778 120 L CB -0.708 41.352 42.059 0.001 0.000 0.928 120 L HN 0.597 nan 8.230 nan 0.000 0.446 121 T N -5.360 109.192 114.554 -0.004 0.000 3.034 121 T HA 0.015 4.365 4.350 -0.000 0.000 0.248 121 T C 0.754 175.452 174.700 -0.004 0.000 1.040 121 T CA -0.182 61.916 62.100 -0.003 0.000 1.107 121 T CB 0.116 68.981 68.868 -0.003 0.000 0.932 121 T HN -0.046 nan 8.240 nan 0.000 0.474 122 D N 2.358 122.754 120.400 -0.007 0.000 2.359 122 D HA 0.135 4.775 4.640 -0.000 0.000 0.230 122 D C 1.197 177.492 176.300 -0.008 0.000 1.118 122 D CA -0.282 53.714 54.000 -0.008 0.000 0.844 122 D CB 1.557 42.350 40.800 -0.012 0.000 1.059 122 D HN 0.643 nan 8.370 nan 0.000 0.493 123 E N 2.640 122.836 120.200 -0.006 0.000 2.274 123 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 123 E C 0.317 176.913 176.600 -0.007 0.000 0.996 123 E CA 0.611 57.008 56.400 -0.005 0.000 0.840 123 E CB 0.067 29.765 29.700 -0.003 0.000 0.772 123 E HN 0.250 nan 8.360 nan 0.000 0.491 124 N N 0.839 119.534 118.700 -0.008 0.000 2.270 124 N HA 0.143 4.883 4.740 -0.000 0.000 0.198 124 N C 1.375 176.874 175.510 -0.019 0.000 1.117 124 N CA 0.655 53.698 53.050 -0.010 0.000 0.845 124 N CB 0.633 39.116 38.487 -0.006 0.000 0.980 124 N HN 0.253 nan 8.380 nan 0.000 0.486 125 A N 1.467 124.272 122.820 -0.024 0.000 1.884 125 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 125 A C 1.906 179.460 177.584 -0.050 0.000 1.197 125 A CA 1.225 53.237 52.037 -0.041 0.000 0.637 125 A CB -0.667 18.309 19.000 -0.041 0.000 0.827 125 A HN 0.288 nan 8.150 nan 0.000 0.450 126 L N -0.859 120.342 121.223 -0.037 0.000 2.611 126 L HA 0.146 4.486 4.340 -0.000 0.000 0.229 126 L C 2.532 179.383 176.870 -0.031 0.000 1.137 126 L CA 0.301 55.117 54.840 -0.039 0.000 0.901 126 L CB -0.410 41.632 42.059 -0.029 0.000 1.098 126 L HN 0.421 nan 8.230 nan 0.000 0.456 127 A N 0.907 123.711 122.820 -0.025 0.000 2.024 127 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 127 A C 2.317 179.888 177.584 -0.020 0.000 1.164 127 A CA 1.800 53.826 52.037 -0.019 0.000 0.643 127 A CB -0.733 18.259 19.000 -0.013 0.000 0.806 127 A HN 0.457 nan 8.150 nan 0.000 0.451 128 G N -1.802 106.981 108.800 -0.028 0.000 2.511 128 G HA2 0.107 4.067 3.960 -0.000 0.000 0.217 128 G HA3 0.107 4.067 3.960 -0.000 0.000 0.217 128 G C 0.441 175.322 174.900 -0.032 0.000 1.133 128 G CA 0.703 45.786 45.100 -0.028 0.000 0.792 128 G HN 0.492 nan 8.290 nan 0.000 0.539 129 N N -0.625 118.053 118.700 -0.037 0.000 3.063 129 N HA 0.031 4.770 4.740 -0.000 0.000 0.242 129 N C 0.211 175.698 175.510 -0.039 0.000 1.146 129 N CA -0.388 52.639 53.050 -0.039 0.000 0.974 129 N CB 1.281 39.737 38.487 -0.051 0.000 1.584 129 N HN -0.185 nan 8.380 nan 0.000 0.636 130 E N 0.968 121.152 120.200 -0.027 0.000 2.150 130 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 130 E C 0.190 176.780 176.600 -0.017 0.000 0.985 130 E CA 0.965 57.354 56.400 -0.019 0.000 0.814 130 E CB 0.165 29.860 29.700 -0.009 0.000 0.752 130 E HN 0.771 nan 8.360 nan 0.000 0.466 131 E N 0.490 120.676 120.200 -0.023 0.000 2.392 131 E HA 0.217 4.567 4.350 -0.000 0.000 0.256 131 E C -0.276 176.302 176.600 -0.036 0.000 1.145 131 E CA -0.123 56.267 56.400 -0.016 0.000 0.929 131 E CB 0.745 30.430 29.700 -0.025 0.000 0.998 131 E HN -0.043 nan 8.360 nan 0.000 0.442 132 L N 2.208 123.424 121.223 -0.012 0.000 2.462 132 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 132 L C -0.548 176.301 176.870 -0.035 0.000 1.076 132 L CA -0.406 54.388 54.840 -0.078 0.000 0.920 132 L CB 1.254 43.315 42.059 0.004 0.000 1.214 132 L HN 0.818 nan 8.230 nan 0.000 0.472 133 T N -1.139 113.366 114.554 -0.082 0.000 2.812 133 T HA 0.773 5.123 4.350 -0.000 0.000 0.294 133 T C -0.797 173.858 174.700 -0.074 0.000 1.159 133 T CA -0.797 61.292 62.100 -0.018 0.000 1.008 133 T CB 2.469 71.372 68.868 0.058 0.000 1.289 133 T HN -0.069 nan 8.240 nan 0.000 0.514 134 V N 1.246 121.139 119.914 -0.036 0.000 2.525 134 V HA 0.567 4.687 4.120 -0.000 0.000 0.299 134 V C -0.691 175.383 176.094 -0.033 0.000 1.034 134 V CA -0.815 61.458 62.300 -0.046 0.000 0.863 134 V CB 1.689 33.496 31.823 -0.026 0.000 0.999 134 V HN 0.885 nan 8.190 nan 0.000 0.423 135 K N 5.554 125.903 120.400 -0.085 0.000 2.450 135 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 135 K C -1.160 175.524 176.600 0.139 0.000 0.953 135 K CA -0.438 55.752 56.287 -0.161 0.000 0.844 135 K CB 2.285 34.344 32.500 -0.734 0.000 1.103 135 K HN 0.547 nan 8.250 nan 0.000 0.429 136 I N 3.067 123.840 120.570 0.337 0.000 2.354 136 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 136 I C -0.268 176.172 176.117 0.538 0.000 0.989 136 I CA -0.627 60.898 61.300 0.374 0.000 1.188 136 I CB 1.376 39.541 38.000 0.276 0.000 1.342 136 I HN 0.420 nan 8.210 nan 0.000 0.457 137 K N 5.864 126.535 120.400 0.452 0.000 2.427 137 K HA 0.610 4.930 4.320 -0.000 0.000 0.252 137 K C -1.653 175.147 176.600 0.333 0.000 0.931 137 K CA -0.451 56.089 56.287 0.422 0.000 0.793 137 K CB 2.057 34.756 32.500 0.331 0.000 1.211 137 K HN 0.658 nan 8.250 nan 0.000 0.426 138 C N 1.814 121.293 119.300 0.298 0.000 2.376 138 C HA 0.461 4.921 4.460 -0.000 0.000 0.335 138 C C -0.529 174.557 174.990 0.160 0.000 1.229 138 C CA -0.530 58.619 59.018 0.218 0.000 1.867 138 C CB 0.839 28.716 27.740 0.229 0.000 2.319 138 C HN 0.802 nan 8.230 nan 0.000 0.515 139 D N 0.652 121.116 120.400 0.107 0.000 2.405 139 D HA 0.278 4.918 4.640 -0.000 0.000 0.264 139 D C 0.843 177.172 176.300 0.048 0.000 1.240 139 D CA -0.186 53.853 54.000 0.065 0.000 0.893 139 D CB 0.615 41.469 40.800 0.090 0.000 1.198 139 D HN 0.646 nan 8.370 nan 0.000 0.514 140 K N 1.262 121.696 120.400 0.056 0.000 2.044 140 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 140 K C 1.940 178.561 176.600 0.036 0.000 1.049 140 K CA 2.389 58.709 56.287 0.054 0.000 0.927 140 K CB -1.395 31.145 32.500 0.067 0.000 0.713 140 K HN 0.500 nan 8.250 nan 0.000 0.443 141 E N 1.460 121.674 120.200 0.024 0.000 2.130 141 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 141 E C 2.068 178.678 176.600 0.018 0.000 0.998 141 E CA 1.830 58.240 56.400 0.017 0.000 0.806 141 E CB -0.514 29.189 29.700 0.004 0.000 0.738 141 E HN 0.783 nan 8.360 nan 0.000 0.459 142 K N -0.957 119.455 120.400 0.020 0.000 2.374 142 K HA 0.102 4.422 4.320 -0.000 0.000 0.196 142 K C 0.569 177.180 176.600 0.018 0.000 1.023 142 K CA 0.361 56.662 56.287 0.022 0.000 1.103 142 K CB 0.423 32.942 32.500 0.033 0.000 0.848 142 K HN 0.331 nan 8.250 nan 0.000 0.528 143 N N 1.275 119.986 118.700 0.019 0.000 2.758 143 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 143 N C -1.374 174.131 175.510 -0.009 0.000 1.076 143 N CA 0.563 53.622 53.050 0.016 0.000 0.696 143 N CB -1.392 37.105 38.487 0.017 0.000 0.979 143 N HN 0.159 nan 8.380 nan 0.000 0.550 144 L N -0.269 120.936 121.223 -0.031 0.000 2.341 144 L HA 0.736 5.076 4.340 -0.000 0.000 0.267 144 L C -0.347 176.424 176.870 -0.165 0.000 1.009 144 L CA -1.243 53.517 54.840 -0.134 0.000 0.819 144 L CB 1.723 43.657 42.059 -0.208 0.000 1.323 144 L HN 0.099 nan 8.230 nan 0.000 0.425 145 L N 1.880 122.960 121.223 -0.238 0.000 2.409 145 L HA 0.536 4.876 4.340 -0.000 0.000 0.272 145 L C -1.080 175.656 176.870 -0.225 0.000 0.980 145 L CA -0.007 54.768 54.840 -0.109 0.000 0.826 145 L CB 1.356 43.446 42.059 0.053 0.000 1.268 145 L HN 0.430 nan 8.230 nan 0.000 0.407 146 H N 4.381 123.527 119.070 0.127 0.000 2.495 146 H HA 0.652 5.208 4.556 -0.000 0.000 0.348 146 H C -1.133 174.272 175.328 0.130 0.000 1.113 146 H CA -0.700 55.416 56.048 0.112 0.000 1.195 146 H CB 2.427 32.249 29.762 0.099 0.000 1.521 146 H HN 0.393 nan 8.280 nan 0.000 0.509 147 V N 3.641 123.685 119.914 0.216 0.000 2.398 147 V HA 0.159 4.279 4.120 -0.000 0.000 0.282 147 V C -0.073 176.079 176.094 0.097 0.000 1.014 147 V CA -0.536 61.851 62.300 0.145 0.000 0.838 147 V CB 1.448 33.330 31.823 0.098 0.000 1.018 147 V HN 0.781 nan 8.190 nan 0.000 0.432 148 T N 3.897 118.496 114.554 0.075 0.000 2.794 148 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 148 T C -0.599 174.077 174.700 -0.040 0.000 0.987 148 T CA -0.515 61.593 62.100 0.013 0.000 0.993 148 T CB 1.530 70.399 68.868 0.001 0.000 0.939 148 T HN 0.903 nan 8.240 nan 0.000 0.449 149 D N -0.171 120.190 120.400 -0.064 0.000 2.527 149 D HA 0.442 5.082 4.640 -0.000 0.000 0.233 149 D C 0.169 176.395 176.300 -0.122 0.000 1.063 149 D CA -0.854 53.082 54.000 -0.107 0.000 0.880 149 D CB 1.099 41.823 40.800 -0.125 0.000 1.457 149 D HN 0.395 nan 8.370 nan 0.000 0.475 150 T N -1.173 113.290 114.554 -0.153 0.000 3.221 150 T HA 0.537 4.887 4.350 -0.000 0.000 0.246 150 T C 0.888 175.478 174.700 -0.185 0.000 0.952 150 T CA -0.521 61.491 62.100 -0.146 0.000 0.994 150 T CB -0.261 68.532 68.868 -0.125 0.000 1.127 150 T HN 0.524 nan 8.240 nan 0.000 0.549 151 G N 0.540 109.220 108.800 -0.201 0.000 2.485 151 G HA2 0.297 4.257 3.960 -0.000 0.000 0.260 151 G HA3 0.297 4.257 3.960 -0.000 0.000 0.260 151 G C 1.108 175.894 174.900 -0.190 0.000 1.459 151 G CA -0.086 44.881 45.100 -0.222 0.000 1.060 151 G HN 0.291 nan 8.290 nan 0.000 0.546 152 V N 0.097 119.896 119.914 -0.192 0.000 2.759 152 V HA 0.312 4.432 4.120 -0.000 0.000 0.256 152 V C 1.553 177.500 176.094 -0.245 0.000 1.080 152 V CA 2.258 64.417 62.300 -0.234 0.000 1.101 152 V CB -1.274 30.427 31.823 -0.205 0.000 0.698 152 V HN 2.013 nan 8.190 nan 0.000 0.477 153 G N 0.059 108.771 108.800 -0.148 0.000 2.796 153 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 153 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 153 G C -0.581 174.323 174.900 0.007 0.000 1.381 153 G CA 0.199 45.253 45.100 -0.077 0.000 0.867 153 G HN 0.579 nan 8.290 nan 0.000 0.552 154 M N 0.770 120.392 119.600 0.036 0.000 2.446 154 M HA 0.473 4.953 4.480 -0.000 0.000 0.294 154 M C 0.701 176.997 176.300 -0.006 0.000 1.158 154 M CA -0.348 54.960 55.300 0.013 0.000 0.899 154 M CB 2.633 35.159 32.600 -0.124 0.000 1.687 154 M HN 1.097 nan 8.290 nan 0.000 0.455 155 T N -1.753 112.729 114.554 -0.120 0.000 2.754 155 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 155 T C 1.013 175.572 174.700 -0.235 0.000 0.997 155 T CA -0.503 61.480 62.100 -0.196 0.000 0.982 155 T CB 1.200 69.883 68.868 -0.309 0.000 1.027 155 T HN 0.856 nan 8.240 nan 0.000 0.529 156 R N 0.465 120.729 120.500 -0.394 0.000 2.091 156 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 156 R C 2.683 178.834 176.300 -0.248 0.000 1.136 156 R CA 2.110 57.910 56.100 -0.501 0.000 0.959 156 R CB -1.151 28.672 30.300 -0.795 0.000 0.856 156 R HN 0.911 nan 8.270 nan 0.000 0.437 157 E N 1.187 121.269 120.200 -0.196 0.000 2.150 157 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 157 E C 1.700 178.213 176.600 -0.145 0.000 0.985 157 E CA 1.530 57.850 56.400 -0.134 0.000 0.814 157 E CB -0.455 29.183 29.700 -0.104 0.000 0.752 157 E HN 0.742 nan 8.360 nan 0.000 0.466 158 E N -0.228 119.871 120.200 -0.168 0.000 2.152 158 E HA 0.030 4.380 4.350 -0.000 0.000 0.192 158 E C 2.301 178.767 176.600 -0.223 0.000 0.983 158 E CA 0.714 57.011 56.400 -0.172 0.000 0.818 158 E CB -0.099 29.506 29.700 -0.158 0.000 0.758 158 E HN 0.488 nan 8.360 nan 0.000 0.467 159 L N 0.536 121.619 121.223 -0.233 0.000 2.017 159 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 159 L C 2.473 179.159 176.870 -0.306 0.000 1.073 159 L CA 0.862 55.514 54.840 -0.313 0.000 0.745 159 L CB -0.469 41.488 42.059 -0.170 0.000 0.894 159 L HN 0.050 nan 8.230 nan 0.000 0.432 160 V N 0.016 119.811 119.914 -0.199 0.000 2.295 160 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 160 V C 2.523 178.526 176.094 -0.151 0.000 1.049 160 V CA 2.057 64.227 62.300 -0.217 0.000 1.024 160 V CB -0.578 31.049 31.823 -0.326 0.000 0.648 160 V HN 0.443 nan 8.190 nan 0.000 0.447 161 K N 0.109 120.429 120.400 -0.134 0.000 2.021 161 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 161 K C 2.043 178.585 176.600 -0.096 0.000 1.047 161 K CA 1.556 57.795 56.287 -0.079 0.000 0.943 161 K CB -0.144 32.314 32.500 -0.071 0.000 0.725 161 K HN 0.397 nan 8.250 nan 0.000 0.439 162 N N 0.813 119.408 118.700 -0.176 0.000 2.166 162 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 162 N C 1.559 176.928 175.510 -0.235 0.000 1.019 162 N CA 1.131 54.054 53.050 -0.212 0.000 0.856 162 N CB 0.016 38.328 38.487 -0.293 0.000 0.993 162 N HN 0.239 nan 8.380 nan 0.000 0.426 163 L N -2.039 118.978 121.223 -0.343 0.000 2.515 163 L HA 0.323 4.663 4.340 -0.000 0.000 0.223 163 L C 1.878 178.852 176.870 0.174 0.000 1.079 163 L CA 0.454 55.104 54.840 -0.317 0.000 0.857 163 L CB 0.015 41.441 42.059 -1.054 0.000 1.050 163 L HN 0.115 nan 8.230 nan 0.000 0.476 164 G N -0.223 108.595 108.800 0.031 0.000 2.921 164 G HA2 0.087 4.047 3.960 -0.000 0.000 0.213 164 G HA3 0.087 4.047 3.960 -0.000 0.000 0.213 164 G C 0.639 175.767 174.900 0.381 0.000 1.143 164 G CA 0.775 46.043 45.100 0.279 0.000 0.764 164 G HN 0.334 nan 8.290 nan 0.000 0.542 165 T N -2.442 112.250 114.554 0.230 0.000 2.831 165 T HA 0.744 5.094 4.350 -0.000 0.000 0.287 165 T C -1.051 173.734 174.700 0.142 0.000 1.070 165 T CA -0.878 61.332 62.100 0.183 0.000 1.010 165 T CB 2.528 71.468 68.868 0.120 0.000 1.264 165 T HN 0.188 nan 8.240 nan 0.000 0.532 166 I N -0.059 120.577 120.570 0.109 0.000 2.841 166 I HA 0.739 4.909 4.170 -0.000 0.000 0.298 166 I C -1.374 174.779 176.117 0.061 0.000 1.304 166 I CA -0.840 60.508 61.300 0.080 0.000 1.019 166 I CB 1.736 39.803 38.000 0.111 0.000 1.282 166 I HN 1.257 nan 8.210 nan 0.000 0.432 171 T N 0.467 115.198 114.554 0.296 0.000 2.821 171 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 171 T C 2.743 177.517 174.700 0.124 0.000 1.046 171 T CA 1.865 64.125 62.100 0.266 0.000 1.139 171 T CB 0.010 69.039 68.868 0.268 0.000 0.871 171 T HN 0.313 nan 8.240 nan 0.000 0.454 172 S N 1.158 116.916 115.700 0.097 0.000 2.359 172 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 172 S C 2.659 177.270 174.600 0.019 0.000 1.039 172 S CA 1.775 60.008 58.200 0.055 0.000 1.042 172 S CB -0.773 62.455 63.200 0.046 0.000 0.915 172 S HN 0.809 nan 8.310 nan 0.000 0.439 173 E N 1.194 121.401 120.200 0.012 0.000 2.038 173 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 173 E C 1.691 178.243 176.600 -0.081 0.000 1.000 173 E CA 1.665 58.051 56.400 -0.024 0.000 0.803 173 E CB -1.336 28.361 29.700 -0.005 0.000 0.750 173 E HN 0.584 nan 8.360 nan 0.000 0.448 174 F N 0.974 120.734 119.950 -0.316 0.000 2.087 174 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 174 F C 2.329 177.967 175.800 -0.269 0.000 1.100 174 F CA 2.233 59.950 58.000 -0.473 0.000 1.226 174 F CB -0.208 38.114 39.000 -1.130 0.000 0.983 174 F HN 0.177 nan 8.300 nan 0.000 0.479 175 L N 0.077 121.210 121.223 -0.150 0.000 2.083 175 L HA -0.264 4.076 4.340 -0.000 0.000 0.209 175 L C 2.083 178.831 176.870 -0.203 0.000 1.083 175 L CA 1.641 56.378 54.840 -0.172 0.000 0.752 175 L CB -0.913 41.145 42.059 -0.003 0.000 0.899 175 L HN 0.198 nan 8.230 nan 0.000 0.433 176 N N 0.090 118.702 118.700 -0.146 0.000 2.142 176 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 176 N C 1.732 177.148 175.510 -0.157 0.000 1.023 176 N CA 1.103 54.083 53.050 -0.117 0.000 0.852 176 N CB -0.077 38.366 38.487 -0.073 0.000 0.998 176 N HN 0.258 nan 8.380 nan 0.000 0.424 177 K N -0.144 120.127 120.400 -0.215 0.000 2.057 177 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 177 K C 1.814 178.248 176.600 -0.276 0.000 1.050 177 K CA 0.908 57.062 56.287 -0.222 0.000 0.935 177 K CB -0.071 32.288 32.500 -0.235 0.000 0.715 177 K HN 0.134 nan 8.250 nan 0.000 0.439 178 M N 0.640 119.974 119.600 -0.443 0.000 2.065 178 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 178 M C 2.282 178.453 176.300 -0.215 0.000 1.069 178 M CA 1.877 56.936 55.300 -0.403 0.000 1.110 178 M CB -1.389 30.877 32.600 -0.557 0.000 1.328 178 M HN 0.141 nan 8.290 nan 0.000 0.405 179 T N 0.839 115.285 114.554 -0.181 0.000 2.684 179 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 179 T C 2.111 176.759 174.700 -0.086 0.000 1.036 179 T CA 2.490 64.526 62.100 -0.106 0.000 1.148 179 T CB -0.699 68.118 68.868 -0.085 0.000 0.863 179 T HN 0.648 nan 8.240 nan 0.000 0.436 180 E N 1.387 121.530 120.200 -0.095 0.000 2.038 180 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 180 E C 2.433 178.994 176.600 -0.066 0.000 1.000 180 E CA 1.739 58.096 56.400 -0.072 0.000 0.803 180 E CB -1.286 28.370 29.700 -0.073 0.000 0.750 180 E HN 0.627 nan 8.360 nan 0.000 0.448 181 A N 0.496 123.265 122.820 -0.085 0.000 1.908 181 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 181 A C 2.283 179.837 177.584 -0.051 0.000 1.181 181 A CA 2.442 54.438 52.037 -0.069 0.000 0.627 181 A CB -1.169 17.777 19.000 -0.089 0.000 0.818 181 A HN 0.921 nan 8.150 nan 0.000 0.445 188 T N 0.156 114.701 114.554 -0.015 0.000 3.084 188 T HA 0.199 4.549 4.350 -0.000 0.000 0.270 188 T C 1.795 176.515 174.700 0.033 0.000 1.008 188 T CA 0.705 62.799 62.100 -0.010 0.000 0.900 188 T CB -0.061 68.787 68.868 -0.034 0.000 1.084 188 T HN 0.747 nan 8.240 nan 0.000 0.538 189 S N 1.802 117.521 115.700 0.031 0.000 2.356 189 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 189 S C 2.219 176.855 174.600 0.060 0.000 1.032 189 S CA 1.453 59.679 58.200 0.043 0.000 1.005 189 S CB -1.119 62.099 63.200 0.029 0.000 0.867 189 S HN 0.759 nan 8.310 nan 0.000 0.449 190 E N 1.787 122.019 120.200 0.054 0.000 2.106 190 E HA 0.130 4.480 4.350 -0.000 0.000 0.192 190 E C 2.096 178.759 176.600 0.104 0.000 0.984 190 E CA 1.188 57.627 56.400 0.064 0.000 0.806 190 E CB -1.094 28.634 29.700 0.046 0.000 0.750 190 E HN 0.648 nan 8.360 nan 0.000 0.458 191 L N -0.343 120.946 121.223 0.110 0.000 1.989 191 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 191 L C 2.913 180.005 176.870 0.371 0.000 1.071 191 L CA 1.695 56.647 54.840 0.186 0.000 0.749 191 L CB -0.470 41.626 42.059 0.062 0.000 0.890 191 L HN 0.320 nan 8.230 nan 0.000 0.431 192 I N -0.337 120.433 120.570 0.334 0.000 2.208 192 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 192 I C 2.589 178.847 176.117 0.234 0.000 1.097 192 I CA 1.536 63.059 61.300 0.371 0.000 1.363 192 I CB -0.834 37.324 38.000 0.264 0.000 1.051 192 I HN 0.302 nan 8.210 nan 0.000 0.413 193 G N -0.241 108.652 108.800 0.155 0.000 2.402 193 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 193 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 193 G C 1.783 176.743 174.900 0.101 0.000 1.162 193 G CA 1.119 46.275 45.100 0.093 0.000 0.777 193 G HN 0.456 nan 8.290 nan 0.000 0.539 194 Q N -0.151 119.735 119.800 0.143 0.000 2.124 194 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 194 Q C 2.246 178.356 176.000 0.183 0.000 0.977 194 Q CA 1.506 57.395 55.803 0.144 0.000 0.850 194 Q CB -0.706 28.128 28.738 0.158 0.000 0.901 194 Q HN 0.513 nan 8.270 nan 0.000 0.429 195 F N 0.008 119.968 119.950 0.017 0.000 2.512 195 F HA 0.349 4.876 4.527 -0.000 0.000 0.296 195 F C 1.767 177.483 175.800 -0.140 0.000 1.110 195 F CA 1.183 59.113 58.000 -0.115 0.000 1.446 195 F CB 0.322 39.078 39.000 -0.407 0.000 1.092 195 F HN 0.442 nan 8.300 nan 0.000 0.554 196 G N 0.081 108.855 108.800 -0.043 0.000 2.132 196 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.234 196 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.234 196 G C 0.463 175.313 174.900 -0.083 0.000 0.989 196 G CA 0.356 45.390 45.100 -0.110 0.000 0.676 196 G HN 0.903 nan 8.290 nan 0.000 0.522 197 V N -1.626 118.297 119.914 0.015 0.000 3.110 197 V HA 0.684 4.804 4.120 -0.000 0.000 0.368 197 V C 1.796 178.027 176.094 0.229 0.000 1.332 197 V CA 0.967 63.359 62.300 0.153 0.000 1.287 197 V CB 0.041 31.996 31.823 0.220 0.000 1.277 197 V HN 0.739 nan 8.190 nan 0.000 0.502 198 G N 0.228 109.100 108.800 0.120 0.000 2.471 198 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 198 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 198 G C 1.072 176.011 174.900 0.064 0.000 1.125 198 G CA 0.835 45.993 45.100 0.098 0.000 0.775 198 G HN 0.598 nan 8.290 nan 0.000 0.548 199 F N 1.373 121.220 119.950 -0.172 0.000 2.091 199 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 199 F C 2.244 177.878 175.800 -0.276 0.000 1.103 199 F CA 1.242 59.047 58.000 -0.324 0.000 1.228 199 F CB -0.345 38.300 39.000 -0.591 0.000 0.984 199 F HN 0.226 nan 8.300 nan 0.000 0.477 200 Y N 0.596 120.891 120.300 -0.008 0.000 2.483 200 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 200 Y C 2.749 178.645 175.900 -0.007 0.000 1.143 200 Y CA 1.041 59.137 58.100 -0.006 0.000 1.289 200 Y CB -1.419 37.163 38.460 0.203 0.000 0.983 200 Y HN 0.240 nan 8.280 nan 0.000 0.556 201 S N -0.811 114.934 115.700 0.075 0.000 2.603 201 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 201 S C 2.011 176.594 174.600 -0.028 0.000 0.972 201 S CA 0.340 58.586 58.200 0.077 0.000 0.935 201 S CB -0.384 62.871 63.200 0.092 0.000 0.769 201 S HN 0.350 nan 8.310 nan 0.000 0.536 202 A N 0.905 123.576 122.820 -0.247 0.000 2.066 202 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 202 A C 1.435 178.754 177.584 -0.441 0.000 1.157 202 A CA 0.563 52.357 52.037 -0.405 0.000 0.670 202 A CB -0.844 17.743 19.000 -0.688 0.000 0.804 202 A HN 0.551 nan 8.150 nan 0.000 0.453 203 F N -0.137 119.724 119.950 -0.147 0.000 2.771 203 F HA 0.103 4.630 4.527 -0.000 0.000 0.299 203 F C 1.674 177.425 175.800 -0.080 0.000 1.177 203 F CA 0.291 58.237 58.000 -0.091 0.000 1.450 203 F CB -0.363 38.615 39.000 -0.036 0.000 1.114 203 F HN 0.125 nan 8.300 nan 0.000 0.587 204 L N -0.580 120.660 121.223 0.029 0.000 2.240 204 L HA -0.083 4.257 4.340 -0.000 0.000 0.211 204 L C 1.889 178.715 176.870 -0.074 0.000 1.106 204 L CA 0.890 55.739 54.840 0.015 0.000 0.793 204 L CB -0.199 41.878 42.059 0.029 0.000 0.927 204 L HN 0.159 nan 8.230 nan 0.000 0.446 205 V N -5.429 114.336 119.914 -0.249 0.000 3.432 205 V HA 0.530 4.650 4.120 -0.000 0.000 0.298 205 V C 0.455 176.401 176.094 -0.247 0.000 1.464 205 V CA -0.107 62.005 62.300 -0.313 0.000 1.046 205 V CB 0.116 31.495 31.823 -0.740 0.000 0.887 205 V HN 0.078 nan 8.190 nan 0.000 0.441 206 A N -0.052 122.650 122.820 -0.196 0.000 2.355 206 A HA 0.717 5.037 4.320 -0.000 0.000 0.317 206 A C 0.215 177.821 177.584 0.037 0.000 1.094 206 A CA -0.184 51.781 52.037 -0.121 0.000 0.764 206 A CB 1.430 20.298 19.000 -0.221 0.000 1.230 206 A HN 0.111 nan 8.150 nan 0.000 0.448 207 D N 0.273 120.703 120.400 0.050 0.000 2.323 207 D HA 0.097 4.737 4.640 -0.000 0.000 0.209 207 D C 0.203 176.598 176.300 0.158 0.000 0.973 207 D CA 1.329 55.390 54.000 0.102 0.000 0.874 207 D CB 0.354 41.191 40.800 0.061 0.000 0.930 207 D HN 0.558 nan 8.370 nan 0.000 0.521 208 K N -0.335 120.142 120.400 0.129 0.000 2.557 208 K HA 0.406 4.726 4.320 -0.000 0.000 0.261 208 K C -1.855 174.799 176.600 0.089 0.000 0.932 208 K CA -0.551 55.836 56.287 0.167 0.000 0.829 208 K CB 2.542 35.113 32.500 0.119 0.000 1.358 208 K HN -0.344 nan 8.250 nan 0.000 0.430 209 V N 4.945 124.951 119.914 0.153 0.000 2.531 209 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 209 V C -0.642 175.646 176.094 0.324 0.000 1.034 209 V CA -0.715 61.647 62.300 0.104 0.000 0.865 209 V CB 1.609 33.354 31.823 -0.131 0.000 0.995 209 V HN 0.614 nan 8.190 nan 0.000 0.424 210 I N 4.791 125.520 120.570 0.264 0.000 2.433 210 I HA 0.565 4.735 4.170 -0.000 0.000 0.292 210 I C -0.840 175.462 176.117 0.309 0.000 1.001 210 I CA -0.928 60.563 61.300 0.318 0.000 1.119 210 I CB 2.178 40.303 38.000 0.207 0.000 1.289 210 I HN 0.239 nan 8.210 nan 0.000 0.438 211 V N 4.721 124.858 119.914 0.371 0.000 2.376 211 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 211 V C -0.099 176.092 176.094 0.162 0.000 1.015 211 V CA -0.387 62.025 62.300 0.187 0.000 0.834 211 V CB 1.663 33.470 31.823 -0.027 0.000 1.001 211 V HN 0.743 nan 8.190 nan 0.000 0.428 212 T N 3.661 118.282 114.554 0.112 0.000 2.749 212 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 212 T C -0.135 174.594 174.700 0.049 0.000 0.970 212 T CA -0.214 61.943 62.100 0.095 0.000 0.980 212 T CB 1.357 70.273 68.868 0.080 0.000 0.924 212 T HN 0.606 nan 8.240 nan 0.000 0.456 213 S N 2.051 117.785 115.700 0.057 0.000 2.549 213 S HA 0.710 5.180 4.470 -0.000 0.000 0.280 213 S C -1.457 173.180 174.600 0.062 0.000 1.109 213 S CA -0.845 57.372 58.200 0.028 0.000 0.905 213 S CB 1.329 64.521 63.200 -0.014 0.000 1.081 213 S HN 0.561 nan 8.310 nan 0.000 0.477 214 K N 2.743 123.168 120.400 0.042 0.000 2.545 214 K HA 0.413 4.733 4.320 -0.000 0.000 0.252 214 K C -1.562 175.078 176.600 0.067 0.000 0.948 214 K CA -0.538 55.786 56.287 0.062 0.000 0.827 214 K CB 0.701 33.217 32.500 0.026 0.000 1.128 214 K HN 0.737 nan 8.250 nan 0.000 0.429 215 H N 3.636 122.703 119.070 -0.005 0.000 2.472 215 H HA 0.360 4.916 4.556 -0.000 0.000 0.338 215 H C 0.148 175.468 175.328 -0.013 0.000 1.133 215 H CA -0.325 55.708 56.048 -0.024 0.000 1.216 215 H CB 1.523 31.264 29.762 -0.035 0.000 1.497 215 H HN 0.659 nan 8.280 nan 0.000 0.500 216 N N 2.882 121.606 118.700 0.041 0.000 2.184 216 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 216 N C 0.409 176.068 175.510 0.249 0.000 1.011 216 N CA 1.119 54.233 53.050 0.106 0.000 0.867 216 N CB 0.056 38.522 38.487 -0.034 0.000 0.993 216 N HN 0.546 nan 8.380 nan 0.000 0.433 217 N N 0.443 119.443 118.700 0.500 0.000 2.314 217 N HA 0.045 4.785 4.740 -0.000 0.000 0.200 217 N C -0.642 174.883 175.510 0.024 0.000 1.135 217 N CA 0.206 53.331 53.050 0.123 0.000 0.835 217 N CB 0.420 38.880 38.487 -0.044 0.000 0.989 217 N HN 0.249 nan 8.380 nan 0.000 0.478 218 D N -1.852 118.597 120.400 0.082 0.000 2.779 218 D HA 0.169 4.809 4.640 -0.000 0.000 0.331 218 D C -0.768 175.601 176.300 0.114 0.000 1.331 218 D CA -0.327 53.718 54.000 0.074 0.000 0.866 218 D CB 0.774 41.593 40.800 0.033 0.000 1.409 218 D HN 0.040 nan 8.370 nan 0.000 0.486 219 T N -1.550 113.093 114.554 0.148 0.000 2.902 219 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 219 T C 0.329 175.084 174.700 0.092 0.000 0.992 219 T CA -0.665 61.478 62.100 0.073 0.000 1.015 219 T CB 0.998 69.858 68.868 -0.014 0.000 1.044 219 T HN 0.344 nan 8.240 nan 0.000 0.520 220 Q N 0.849 120.646 119.800 -0.005 0.000 2.311 220 Q HA 0.183 4.523 4.340 -0.000 0.000 0.272 220 Q C -0.937 174.990 176.000 -0.121 0.000 1.012 220 Q CA 0.252 56.059 55.803 0.008 0.000 0.891 220 Q CB 0.173 28.905 28.738 -0.011 0.000 1.201 220 Q HN 0.790 nan 8.270 nan 0.000 0.391 221 H N 2.026 121.122 119.070 0.043 0.000 2.864 221 H HA 0.640 5.196 4.556 -0.000 0.000 0.354 221 H C -0.874 174.506 175.328 0.086 0.000 1.208 221 H CA -0.621 55.466 56.048 0.065 0.000 1.191 221 H CB 1.416 31.220 29.762 0.070 0.000 1.889 221 H HN 0.527 nan 8.280 nan 0.000 0.574 222 I N 0.591 121.316 120.570 0.257 0.000 2.569 222 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 222 I C -1.427 174.881 176.117 0.317 0.000 1.088 222 I CA -0.578 60.862 61.300 0.233 0.000 1.047 222 I CB 2.162 40.260 38.000 0.164 0.000 1.237 222 I HN 0.445 nan 8.210 nan 0.000 0.421 223 W N 6.936 128.296 121.300 0.099 0.000 2.587 223 W HA 0.573 5.233 4.660 0.000 0.000 0.324 223 W C -0.810 175.796 176.519 0.146 0.000 1.040 223 W CA -0.123 57.285 57.345 0.105 0.000 1.222 223 W CB 1.452 30.907 29.460 -0.007 0.000 1.381 223 W HN 0.527 nan 8.180 nan 0.000 0.483 224 E N 3.619 123.800 120.200 -0.033 0.000 2.340 224 E HA 0.758 5.108 4.350 -0.000 0.000 0.273 224 E C -1.410 175.000 176.600 -0.316 0.000 0.891 224 E CA -1.023 55.371 56.400 -0.011 0.000 0.757 224 E CB 2.164 31.907 29.700 0.071 0.000 1.231 224 E HN 0.210 nan 8.360 nan 0.000 0.439 225 S N 0.736 116.403 115.700 -0.055 0.000 2.542 225 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 225 S C -1.426 173.379 174.600 0.341 0.000 1.148 225 S CA -0.311 57.942 58.200 0.088 0.000 0.886 225 S CB 0.946 64.197 63.200 0.085 0.000 1.109 225 S HN 0.684 nan 8.310 nan 0.000 0.458 226 D N 1.728 122.287 120.400 0.264 0.000 2.402 226 D HA 0.191 4.831 4.640 -0.000 0.000 0.216 226 D C 0.935 177.286 176.300 0.085 0.000 1.128 226 D CA 0.780 54.922 54.000 0.237 0.000 0.833 226 D CB 0.061 40.938 40.800 0.128 0.000 0.971 226 D HN 1.190 nan 8.370 nan 0.000 0.503 227 S N -0.628 115.093 115.700 0.036 0.000 2.488 227 S HA -0.238 4.232 4.470 -0.000 0.000 0.258 227 S C 0.614 175.184 174.600 -0.051 0.000 1.281 227 S CA 0.692 58.678 58.200 -0.357 0.000 1.334 227 S CB -2.441 60.224 63.200 -0.892 0.000 1.647 227 S HN 0.356 nan 8.310 nan 0.000 0.635 228 N N 2.617 121.381 118.700 0.106 0.000 2.236 228 N HA 0.263 5.003 4.740 -0.000 0.000 0.196 228 N C 0.330 175.962 175.510 0.205 0.000 1.114 228 N CA 0.991 54.112 53.050 0.118 0.000 0.859 228 N CB 0.492 39.007 38.487 0.048 0.000 0.982 228 N HN 1.032 nan 8.380 nan 0.000 0.493 229 E N -0.462 119.924 120.200 0.310 0.000 2.373 229 E HA 0.233 4.583 4.350 -0.000 0.000 0.272 229 E C -1.640 174.997 176.600 0.063 0.000 1.231 229 E CA -0.922 55.539 56.400 0.102 0.000 0.906 229 E CB 0.602 30.281 29.700 -0.035 0.000 1.397 229 E HN -0.101 nan 8.360 nan 0.000 0.410 230 F N -0.375 119.398 119.950 -0.295 0.000 2.693 230 F HA 0.834 5.361 4.527 -0.000 0.000 0.309 230 F C -1.506 174.124 175.800 -0.285 0.000 1.129 230 F CA -0.046 57.658 58.000 -0.492 0.000 0.948 230 F CB 1.740 40.141 39.000 -0.997 0.000 1.315 230 F HN 0.818 nan 8.300 nan 0.000 0.447 231 S N 0.918 116.611 115.700 -0.012 0.000 2.588 231 S HA 0.903 5.373 4.470 -0.000 0.000 0.275 231 S C -1.922 172.801 174.600 0.205 0.000 1.130 231 S CA -0.783 57.497 58.200 0.133 0.000 0.855 231 S CB 1.685 64.903 63.200 0.029 0.000 1.116 231 S HN 0.928 nan 8.310 nan 0.000 0.472 232 V N 2.347 122.466 119.914 0.343 0.000 2.656 232 V HA 0.727 4.847 4.120 -0.000 0.000 0.307 232 V C -0.372 175.891 176.094 0.282 0.000 1.051 232 V CA -0.681 61.814 62.300 0.326 0.000 0.893 232 V CB 1.254 33.285 31.823 0.346 0.000 0.999 232 V HN 1.039 nan 8.190 nan 0.000 0.426 233 I N 1.216 121.939 120.570 0.256 0.000 2.994 233 I HA 0.970 5.140 4.170 -0.000 0.000 0.306 233 I C -0.007 176.208 176.117 0.164 0.000 1.195 233 I CA -1.111 60.306 61.300 0.194 0.000 1.001 233 I CB 2.222 40.289 38.000 0.112 0.000 1.244 233 I HN 0.626 nan 8.210 nan 0.000 0.437 234 A N 2.335 125.181 122.820 0.044 0.000 2.462 234 A HA 0.182 4.502 4.320 -0.000 0.000 0.243 234 A C -0.195 177.321 177.584 -0.114 0.000 1.076 234 A CA -0.023 51.886 52.037 -0.214 0.000 0.773 234 A CB 0.088 18.983 19.000 -0.174 0.000 1.010 234 A HN 0.787 nan 8.150 nan 0.000 0.493 235 D N 3.234 123.543 120.400 -0.151 0.000 2.338 235 D HA 0.172 4.812 4.640 -0.000 0.000 0.255 235 D C -1.141 175.128 176.300 -0.052 0.000 1.237 235 D CA -1.563 52.403 54.000 -0.057 0.000 0.883 235 D CB 1.070 41.846 40.800 -0.041 0.000 1.087 235 D HN 0.299 nan 8.370 nan 0.000 0.485 236 P HA -0.091 nan 4.420 nan 0.000 0.228 236 P C 0.770 178.058 177.300 -0.020 0.000 1.151 236 P CA 0.555 63.642 63.100 -0.021 0.000 0.770 236 P CB 0.392 32.087 31.700 -0.009 0.000 0.786 237 R N -0.643 119.846 120.500 -0.019 0.000 2.297 237 R HA 0.266 4.606 4.340 -0.000 0.000 0.197 237 R C 1.437 177.723 176.300 -0.023 0.000 0.943 237 R CA 0.526 56.615 56.100 -0.018 0.000 1.038 237 R CB -0.248 30.043 30.300 -0.015 0.000 0.957 237 R HN 0.220 nan 8.270 nan 0.000 0.484 238 G N 1.719 110.500 108.800 -0.031 0.000 2.542 238 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.235 238 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.235 238 G C -0.790 174.093 174.900 -0.028 0.000 1.286 238 G CA -0.146 44.935 45.100 -0.032 0.000 0.904 238 G HN 0.397 nan 8.290 nan 0.000 0.577 239 N N 0.846 119.534 118.700 -0.021 0.000 2.645 239 N HA 0.467 5.207 4.740 -0.000 0.000 0.233 239 N C 1.306 176.807 175.510 -0.016 0.000 1.058 239 N CA 0.833 53.875 53.050 -0.014 0.000 0.942 239 N CB 0.793 39.275 38.487 -0.008 0.000 1.210 239 N HN 0.990 nan 8.380 nan 0.000 0.512 240 T N 0.080 114.624 114.554 -0.018 0.000 3.014 240 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 240 T C 1.496 176.182 174.700 -0.024 0.000 1.060 240 T CA 0.113 62.200 62.100 -0.022 0.000 1.040 240 T CB -0.116 68.736 68.868 -0.027 0.000 0.971 240 T HN 0.339 nan 8.240 nan 0.000 0.497 241 L N 0.540 121.751 121.223 -0.021 0.000 2.249 241 L HA 0.333 4.673 4.340 -0.000 0.000 0.207 241 L C 2.533 179.385 176.870 -0.030 0.000 1.090 241 L CA 0.909 55.733 54.840 -0.026 0.000 0.802 241 L CB -0.677 41.369 42.059 -0.022 0.000 0.947 241 L HN 0.605 nan 8.230 nan 0.000 0.453 242 G N 0.431 109.217 108.800 -0.023 0.000 3.444 242 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.222 242 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.222 242 G C 0.570 175.452 174.900 -0.030 0.000 1.358 242 G CA 0.391 45.476 45.100 -0.025 0.000 0.880 242 G HN 0.340 nan 8.290 nan 0.000 0.555 243 R N -0.067 120.406 120.500 -0.044 0.000 2.633 243 R HA 0.545 4.885 4.340 -0.000 0.000 0.256 243 R C -0.001 176.254 176.300 -0.076 0.000 1.131 243 R CA 0.691 56.754 56.100 -0.063 0.000 0.994 243 R CB 0.701 30.950 30.300 -0.085 0.000 1.261 243 R HN 2.203 nan 8.270 nan 0.000 0.446 244 G N 0.994 109.748 108.800 -0.078 0.000 2.293 244 G HA2 0.058 4.018 3.960 -0.000 0.000 0.282 244 G HA3 0.058 4.018 3.960 -0.000 0.000 0.282 244 G C -1.526 173.335 174.900 -0.065 0.000 1.299 244 G CA -0.406 44.642 45.100 -0.087 0.000 1.018 244 G HN 0.564 nan 8.290 nan 0.000 0.478 245 T N 0.169 114.682 114.554 -0.068 0.000 2.956 245 T HA 0.698 5.048 4.350 -0.000 0.000 0.312 245 T C -0.892 173.793 174.700 -0.025 0.000 1.151 245 T CA -0.220 61.849 62.100 -0.051 0.000 1.024 245 T CB 2.017 70.834 68.868 -0.086 0.000 1.140 245 T HN 0.736 nan 8.240 nan 0.000 0.473 246 T N 3.423 117.982 114.554 0.008 0.000 2.812 246 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 246 T C -0.403 174.348 174.700 0.084 0.000 0.990 246 T CA -0.623 61.508 62.100 0.052 0.000 0.960 246 T CB 0.473 69.379 68.868 0.063 0.000 0.948 246 T HN 0.363 nan 8.240 nan 0.000 0.438 247 I N 3.894 124.524 120.570 0.100 0.000 2.307 247 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 247 I C 0.457 176.656 176.117 0.136 0.000 1.021 247 I CA -0.380 60.990 61.300 0.116 0.000 1.224 247 I CB 0.963 39.024 38.000 0.102 0.000 1.376 247 I HN 0.523 nan 8.210 nan 0.000 0.470 248 T N 7.700 122.338 114.554 0.140 0.000 2.794 248 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 248 T C 0.047 174.746 174.700 -0.002 0.000 0.987 248 T CA -0.437 61.709 62.100 0.078 0.000 0.993 248 T CB 1.428 70.401 68.868 0.175 0.000 0.939 248 T HN 0.267 nan 8.240 nan 0.000 0.449 249 L N 3.263 124.436 121.223 -0.084 0.000 2.313 249 L HA 0.550 4.890 4.340 -0.000 0.000 0.283 249 L C -0.348 176.467 176.870 -0.092 0.000 1.013 249 L CA -1.200 53.583 54.840 -0.095 0.000 0.816 249 L CB 1.786 43.765 42.059 -0.133 0.000 1.236 249 L HN 0.331 nan 8.230 nan 0.000 0.419 250 V N 5.076 124.958 119.914 -0.053 0.000 2.322 250 V HA 0.210 4.330 4.120 -0.000 0.000 0.258 250 V C 0.548 176.620 176.094 -0.036 0.000 1.074 250 V CA -0.391 61.892 62.300 -0.027 0.000 0.909 250 V CB 0.665 32.495 31.823 0.012 0.000 1.090 250 V HN 0.523 nan 8.190 nan 0.000 0.486 251 L N 4.691 125.889 121.223 -0.042 0.000 2.485 251 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 251 L C 0.919 177.784 176.870 -0.009 0.000 1.207 251 L CA 0.044 54.858 54.840 -0.042 0.000 0.855 251 L CB 0.124 42.179 42.059 -0.006 0.000 1.114 251 L HN 0.529 nan 8.230 nan 0.000 0.485 252 K N 1.635 122.028 120.400 -0.011 0.000 2.276 252 K HA -0.034 4.286 4.320 -0.000 0.000 0.259 252 K C 1.199 177.815 176.600 0.026 0.000 1.001 252 K CA -0.043 56.252 56.287 0.013 0.000 0.927 252 K CB 0.613 33.123 32.500 0.016 0.000 0.969 252 K HN 0.683 nan 8.250 nan 0.000 0.490 253 E N 1.644 121.860 120.200 0.028 0.000 2.110 253 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 253 E C 1.125 177.747 176.600 0.036 0.000 0.988 253 E CA 1.447 57.865 56.400 0.029 0.000 0.804 253 E CB -0.040 29.675 29.700 0.024 0.000 0.745 253 E HN 0.625 nan 8.360 nan 0.000 0.458 254 E N 1.047 121.271 120.200 0.040 0.000 2.511 254 E HA -0.022 4.328 4.350 -0.000 0.000 0.196 254 E C 1.160 177.805 176.600 0.074 0.000 1.066 254 E CA 0.817 57.246 56.400 0.048 0.000 0.871 254 E CB 0.362 30.091 29.700 0.049 0.000 0.863 254 E HN 0.366 nan 8.360 nan 0.000 0.520 255 A N 1.510 124.386 122.820 0.095 0.000 2.500 255 A HA 0.143 4.463 4.320 -0.000 0.000 0.267 255 A C 1.949 179.646 177.584 0.190 0.000 1.290 255 A CA 0.321 52.477 52.037 0.198 0.000 0.928 255 A CB -0.205 18.885 19.000 0.150 0.000 1.066 255 A HN 0.292 nan 8.150 nan 0.000 0.516 256 S N 0.122 115.873 115.700 0.084 0.000 2.440 256 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 256 S C 1.414 176.033 174.600 0.031 0.000 1.010 256 S CA 1.551 59.788 58.200 0.061 0.000 0.972 256 S CB -0.363 62.859 63.200 0.036 0.000 0.774 256 S HN 0.533 nan 8.310 nan 0.000 0.501 257 D N 0.690 121.055 120.400 -0.057 0.000 2.310 257 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 257 D C 0.885 177.068 176.300 -0.194 0.000 0.965 257 D CA 0.685 54.587 54.000 -0.162 0.000 0.879 257 D CB -0.463 40.174 40.800 -0.271 0.000 0.921 257 D HN 0.650 nan 8.370 nan 0.000 0.510 258 Y N -0.328 120.029 120.300 0.094 0.000 2.502 258 Y HA 0.196 4.746 4.550 -0.000 0.000 0.295 258 Y C 1.560 177.536 175.900 0.126 0.000 1.193 258 Y CA 0.081 58.266 58.100 0.141 0.000 1.295 258 Y CB 0.139 38.716 38.460 0.196 0.000 1.059 258 Y HN 0.027 nan 8.280 nan 0.000 0.514 259 L N -0.412 120.917 121.223 0.175 0.000 2.585 259 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 259 L C 0.316 177.267 176.870 0.135 0.000 1.113 259 L CA 0.146 55.076 54.840 0.150 0.000 0.876 259 L CB 0.163 42.287 42.059 0.108 0.000 1.072 259 L HN 0.034 nan 8.230 nan 0.000 0.468 260 E N 1.214 121.477 120.200 0.105 0.000 2.194 260 E HA 0.090 4.440 4.350 -0.000 0.000 0.284 260 E C 1.006 177.671 176.600 0.108 0.000 1.035 260 E CA -0.132 56.322 56.400 0.089 0.000 0.836 260 E CB 1.998 31.722 29.700 0.040 0.000 1.070 260 E HN 0.209 nan 8.360 nan 0.000 0.401 261 L N 2.343 123.640 121.223 0.124 0.000 2.051 261 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 261 L C 1.500 178.415 176.870 0.076 0.000 1.076 261 L CA 1.373 56.286 54.840 0.121 0.000 0.758 261 L CB -0.112 42.011 42.059 0.108 0.000 0.890 261 L HN 0.459 nan 8.230 nan 0.000 0.433 262 D N -0.892 119.535 120.400 0.045 0.000 2.123 262 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 262 D C 2.037 178.354 176.300 0.028 0.000 0.992 262 D CA 1.967 55.980 54.000 0.021 0.000 0.833 262 D CB -0.221 40.582 40.800 0.006 0.000 0.954 262 D HN 0.368 nan 8.370 nan 0.000 0.455 263 T N 1.530 116.107 114.554 0.039 0.000 2.770 263 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 263 T C 2.088 176.846 174.700 0.097 0.000 1.039 263 T CA 0.288 62.414 62.100 0.044 0.000 1.142 263 T CB 0.083 68.956 68.868 0.009 0.000 0.868 263 T HN 0.062 nan 8.240 nan 0.000 0.435 264 I N 1.440 122.092 120.570 0.137 0.000 2.179 264 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 264 I C 2.342 178.527 176.117 0.113 0.000 1.088 264 I CA 1.452 62.854 61.300 0.169 0.000 1.357 264 I CB -0.892 37.231 38.000 0.204 0.000 1.051 264 I HN 0.270 nan 8.210 nan 0.000 0.409 265 K N 0.543 120.996 120.400 0.089 0.000 2.063 265 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 265 K C 1.902 178.510 176.600 0.013 0.000 1.048 265 K CA 1.838 58.158 56.287 0.056 0.000 0.928 265 K CB -0.216 32.307 32.500 0.039 0.000 0.713 265 K HN 0.234 nan 8.250 nan 0.000 0.442 266 N N 1.008 119.709 118.700 0.003 0.000 2.142 266 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 266 N C 1.603 177.061 175.510 -0.087 0.000 1.023 266 N CA 1.129 54.156 53.050 -0.039 0.000 0.852 266 N CB -0.073 38.395 38.487 -0.032 0.000 0.998 266 N HN 0.069 nan 8.380 nan 0.000 0.424 267 L N -0.442 120.750 121.223 -0.052 0.000 2.056 267 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 267 L C 2.222 179.014 176.870 -0.130 0.000 1.078 267 L CA 0.681 55.443 54.840 -0.130 0.000 0.749 267 L CB -0.510 41.587 42.059 0.063 0.000 0.901 267 L HN 0.073 nan 8.230 nan 0.000 0.433 268 V N 0.291 120.203 119.914 -0.004 0.000 2.295 268 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 268 V C 2.582 178.658 176.094 -0.030 0.000 1.049 268 V CA 2.002 64.319 62.300 0.029 0.000 1.024 268 V CB -0.572 31.286 31.823 0.059 0.000 0.648 268 V HN 0.449 nan 8.190 nan 0.000 0.447 269 K N 0.394 120.755 120.400 -0.066 0.000 2.057 269 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 269 K C 2.289 178.797 176.600 -0.152 0.000 1.049 269 K CA 1.989 58.219 56.287 -0.095 0.000 0.931 269 K CB -0.163 32.286 32.500 -0.085 0.000 0.714 269 K HN 0.411 nan 8.250 nan 0.000 0.440 270 K N -0.372 119.891 120.400 -0.229 0.000 2.057 270 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 270 K C 1.564 178.012 176.600 -0.252 0.000 1.050 270 K CA 1.458 57.558 56.287 -0.311 0.000 0.935 270 K CB -0.106 32.108 32.500 -0.477 0.000 0.715 270 K HN 0.284 nan 8.250 nan 0.000 0.439 271 Y N -0.130 120.134 120.300 -0.060 0.000 2.529 271 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 271 Y C 1.558 177.427 175.900 -0.053 0.000 1.177 271 Y CA -0.172 57.900 58.100 -0.046 0.000 1.305 271 Y CB 0.700 39.127 38.460 -0.055 0.000 1.047 271 Y HN 0.053 nan 8.280 nan 0.000 0.522 272 S N -0.670 115.047 115.700 0.029 0.000 2.539 272 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 272 S C 1.664 176.197 174.600 -0.112 0.000 0.987 272 S CA -0.217 57.974 58.200 -0.016 0.000 0.929 272 S CB 0.184 63.367 63.200 -0.028 0.000 0.832 272 S HN 0.458 nan 8.310 nan 0.000 0.492 273 Q N 0.654 120.308 119.800 -0.244 0.000 2.135 273 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 273 Q C 0.007 175.675 176.000 -0.553 0.000 0.981 273 Q CA 1.597 57.099 55.803 -0.501 0.000 0.856 273 Q CB -0.050 28.198 28.738 -0.816 0.000 0.902 273 Q HN 0.540 nan 8.270 nan 0.000 0.425 274 F N 0.110 120.061 119.950 0.000 0.000 2.750 274 F HA 0.323 4.850 4.527 -0.000 0.000 0.297 274 F C -0.348 175.442 175.800 -0.017 0.000 1.138 274 F CA -0.520 57.473 58.000 -0.011 0.000 1.346 274 F CB 0.614 39.614 39.000 -0.001 0.000 0.965 274 F HN -0.063 nan 8.300 nan 0.000 0.514 275 I N 0.586 121.204 120.570 0.081 0.000 2.321 275 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 275 I C 0.500 176.601 176.117 -0.026 0.000 0.998 275 I CA -0.265 61.072 61.300 0.062 0.000 1.227 275 I CB 0.971 39.018 38.000 0.078 0.000 1.368 275 I HN 0.171 nan 8.210 nan 0.000 0.466 276 N N 5.275 123.890 118.700 -0.141 0.000 2.416 276 N HA 0.151 4.891 4.740 -0.000 0.000 0.215 276 N C -1.046 174.051 175.510 -0.688 0.000 1.208 276 N CA 0.198 53.019 53.050 -0.382 0.000 0.834 276 N CB 0.031 38.240 38.487 -0.464 0.000 1.072 276 N HN 0.305 nan 8.380 nan 0.000 0.472 277 F N 0.483 120.409 119.950 -0.039 0.000 2.578 277 F HA 0.395 4.922 4.527 -0.000 0.000 0.311 277 F C -2.148 173.594 175.800 -0.098 0.000 1.094 277 F CA -2.859 55.109 58.000 -0.054 0.000 0.923 277 F CB 1.598 40.571 39.000 -0.046 0.000 1.230 277 F HN -0.160 nan 8.300 nan 0.000 0.450 278 P HA 0.201 nan 4.420 nan 0.000 0.268 278 P C -0.678 176.449 177.300 -0.289 0.000 1.204 278 P CA 0.369 63.362 63.100 -0.177 0.000 0.768 278 P CB 1.035 32.632 31.700 -0.171 0.000 0.842 279 I N 4.078 124.407 120.570 -0.401 0.000 2.418 279 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 279 I C -0.221 175.668 176.117 -0.381 0.000 1.008 279 I CA -0.902 60.228 61.300 -0.284 0.000 1.104 279 I CB 1.050 38.990 38.000 -0.100 0.000 1.264 279 I HN 0.277 nan 8.210 nan 0.000 0.438 280 Y N 4.867 125.183 120.300 0.027 0.000 2.528 280 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 280 Y C -0.013 176.073 175.900 0.310 0.000 1.093 280 Y CA -1.020 57.166 58.100 0.144 0.000 1.134 280 Y CB 1.896 40.405 38.460 0.082 0.000 1.253 280 Y HN 0.129 nan 8.280 nan 0.000 0.478 281 V N 1.644 121.931 119.914 0.621 0.000 2.525 281 V HA 0.092 4.212 4.120 -0.000 0.000 0.299 281 V C -0.901 175.579 176.094 0.643 0.000 1.034 281 V CA -1.283 61.370 62.300 0.587 0.000 0.863 281 V CB 1.616 33.637 31.823 0.330 0.000 0.999 281 V HN 0.833 nan 8.190 nan 0.000 0.423 282 W N 6.070 127.626 121.300 0.427 0.000 2.591 282 W HA 0.363 5.023 4.660 -0.000 0.000 0.330 282 W C 0.173 176.826 176.519 0.224 0.000 1.435 282 W CA 0.599 57.929 57.345 -0.025 0.000 1.350 282 W CB 0.939 30.185 29.460 -0.355 0.000 1.434 282 W HN 0.769 nan 8.180 nan 0.000 0.553 283 S N 3.121 118.667 115.700 -0.257 0.000 2.685 283 S HA 0.638 5.108 4.470 -0.000 0.000 0.282 283 S C -0.400 173.656 174.600 -0.907 0.000 1.159 283 S CA -0.888 57.106 58.200 -0.344 0.000 0.833 283 S CB 1.570 64.655 63.200 -0.193 0.000 1.151 283 S HN 0.437 nan 8.310 nan 0.000 0.485 284 S N -0.600 114.343 115.700 -1.262 0.000 2.687 284 S HA 0.959 5.429 4.470 -0.000 0.000 0.283 284 S C -0.307 173.887 174.600 -0.677 0.000 1.170 284 S CA -0.434 56.942 58.200 -1.372 0.000 1.008 284 S CB 0.950 63.155 63.200 -1.658 0.000 1.026 284 S HN 1.516 nan 8.310 nan 0.000 0.541 285 K N 0.329 120.412 120.400 -0.528 0.000 2.568 285 K HA 0.698 5.018 4.320 -0.000 0.000 0.273 285 K C -0.296 176.164 176.600 -0.232 0.000 0.951 285 K CA -0.835 55.266 56.287 -0.311 0.000 0.854 285 K CB 0.840 33.191 32.500 -0.248 0.000 1.424 285 K HN 0.773 nan 8.250 nan 0.000 0.427 329 T N 1.682 116.220 114.554 -0.027 0.000 2.744 329 T HA 0.593 4.943 4.350 -0.000 0.000 0.291 329 T C -0.585 174.084 174.700 -0.051 0.000 0.957 329 T CA -0.438 61.620 62.100 -0.070 0.000 1.002 329 T CB 0.690 69.540 68.868 -0.030 0.000 0.919 329 T HN 0.612 nan 8.240 nan 0.000 0.468 330 V N 3.644 123.466 119.914 -0.154 0.000 2.604 330 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 330 V C -0.964 174.946 176.094 -0.306 0.000 1.043 330 V CA -1.184 61.052 62.300 -0.107 0.000 0.888 330 V CB 1.883 33.653 31.823 -0.089 0.000 0.995 330 V HN 0.844 nan 8.190 nan 0.000 0.429 331 W N 2.249 123.386 121.300 -0.272 0.000 2.496 331 W HA 0.712 5.372 4.660 -0.000 0.000 0.327 331 W C -0.090 175.841 176.519 -0.981 0.000 1.086 331 W CA 0.097 57.073 57.345 -0.616 0.000 1.222 331 W CB 1.434 30.615 29.460 -0.465 0.000 1.304 331 W HN 0.654 nan 8.180 nan 0.000 0.547 332 D N 0.414 120.070 120.400 -1.241 0.000 2.742 332 D HA 0.207 4.847 4.640 -0.000 0.000 0.262 332 D C -1.781 174.043 176.300 -0.793 0.000 1.240 332 D CA -0.883 52.452 54.000 -1.108 0.000 0.752 332 D CB 0.747 41.311 40.800 -0.393 0.000 1.290 332 D HN 0.277 nan 8.370 nan 0.000 0.420 333 W N 1.567 122.780 121.300 -0.146 0.000 2.322 333 W HA 0.266 4.926 4.660 -0.000 0.000 0.328 333 W C 0.670 177.234 176.519 0.076 0.000 1.395 333 W CA -0.106 57.287 57.345 0.080 0.000 1.267 333 W CB 0.489 29.944 29.460 -0.008 0.000 1.259 333 W HN 0.176 nan 8.180 nan 0.000 0.560 334 E N 3.836 124.308 120.200 0.454 0.000 2.155 334 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 334 E C -1.092 175.742 176.600 0.389 0.000 0.886 334 E CA -1.199 55.387 56.400 0.310 0.000 0.752 334 E CB 1.083 30.858 29.700 0.124 0.000 1.133 334 E HN 0.354 nan 8.360 nan 0.000 0.414 335 L N 4.881 126.314 121.223 0.350 0.000 2.490 335 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 335 L C 0.503 177.366 176.870 -0.011 0.000 1.201 335 L CA 0.714 55.587 54.840 0.055 0.000 0.869 335 L CB 0.558 42.647 42.059 0.050 0.000 1.123 335 L HN 0.793 nan 8.230 nan 0.000 0.484 336 M N 2.795 122.336 119.600 -0.097 0.000 2.379 336 M HA 0.202 4.682 4.480 -0.000 0.000 0.265 336 M C -0.119 176.127 176.300 -0.091 0.000 1.095 336 M CA 0.201 55.464 55.300 -0.062 0.000 1.075 336 M CB -0.656 31.924 32.600 -0.034 0.000 1.443 336 M HN 0.809 nan 8.290 nan 0.000 0.519 337 N N 0.000 118.624 118.700 -0.126 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 337 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667