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 3bxf_1_A DATA FIRST_RESID 86 DATA SEQUENCE SNAKDVLGLT LLEKTLKERL NLKDAIIVSG DSDQSPWVKK EMGRAAVACM DATA SEQUENCE KKRFSGKNIV AVTGGTTIEA VAEMMTPDSK NRELLFVPAR GGLGEDVKNQ DATA SEQUENCE ANTICAHMAE KASGTYRLLF VPGQLSQGAY SSIIEEPSVK EVLNTIKSAS DATA SEQUENCE MLVHGIGEAK TMAQRRNTPL EDLKKIDDND AVTEAFGYYF NADGEVVHKV DATA SEQUENCE HSVGMQLDDI DAIPDIIAVA GGSSKAEAIE AYFKKPRNTV LVTDEGAAKK DATA SEQUENCE LLR 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 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.598 174.600 -0.003 0.000 1.055 86 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 86 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 87 N N 2.938 121.636 118.700 -0.002 0.000 2.096 87 N HA -0.127 4.621 4.740 0.014 0.000 0.195 87 N C 1.938 177.448 175.510 0.000 0.000 1.017 87 N CA 1.958 55.008 53.050 -0.001 0.000 0.870 87 N CB -0.843 37.644 38.487 -0.001 0.000 1.024 87 N HN 0.709 nan 8.380 nan 0.000 0.434 88 A N 1.282 124.103 122.820 0.001 0.000 1.865 88 A HA -0.136 4.192 4.320 0.014 0.000 0.217 88 A C 2.125 179.712 177.584 0.004 0.000 1.191 88 A CA 1.558 53.597 52.037 0.004 0.000 0.623 88 A CB -0.367 18.636 19.000 0.005 0.000 0.826 88 A HN 0.281 nan 8.150 nan 0.000 0.444 89 K N -0.724 119.677 120.400 0.001 0.000 2.366 89 K HA -0.043 4.286 4.320 0.014 0.000 0.198 89 K C 1.143 177.741 176.600 -0.002 0.000 1.044 89 K CA 0.847 57.134 56.287 -0.001 0.000 0.973 89 K CB -0.079 32.418 32.500 -0.004 0.000 0.767 89 K HN 0.414 nan 8.250 nan 0.000 0.475 90 D N 0.850 121.248 120.400 -0.002 0.000 2.075 90 D HA -0.154 4.495 4.640 0.014 0.000 0.196 90 D C 1.868 178.168 176.300 -0.001 0.000 0.985 90 D CA 0.904 54.902 54.000 -0.002 0.000 0.834 90 D CB -0.497 40.302 40.800 -0.003 0.000 0.987 90 D HN -0.118 nan 8.370 nan 0.000 0.452 91 V N 0.817 120.732 119.914 0.001 0.000 2.490 91 V HA -0.168 3.961 4.120 0.014 0.000 0.250 91 V C 2.123 178.220 176.094 0.005 0.000 1.061 91 V CA 1.240 63.542 62.300 0.003 0.000 1.064 91 V CB -0.268 31.557 31.823 0.004 0.000 0.670 91 V HN 0.166 nan 8.190 nan 0.000 0.461 92 L N 0.193 121.419 121.223 0.006 0.000 2.554 92 L HA 0.289 4.637 4.340 0.014 0.000 0.226 92 L C 1.866 178.738 176.870 0.004 0.000 1.137 92 L CA 0.853 55.698 54.840 0.009 0.000 0.863 92 L CB -0.630 41.436 42.059 0.013 0.000 0.985 92 L HN 0.517 nan 8.230 nan 0.000 0.451 93 G N 0.057 108.857 108.800 0.001 0.000 2.168 93 G HA2 -0.317 3.651 3.960 0.014 0.000 0.263 93 G HA3 -0.317 3.651 3.960 0.014 0.000 0.263 93 G C 0.911 175.807 174.900 -0.006 0.000 0.977 93 G CA 0.588 45.686 45.100 -0.002 0.000 0.659 93 G HN 0.340 nan 8.290 nan 0.000 0.533 94 L N -0.045 121.175 121.223 -0.005 0.000 2.056 94 L HA -0.065 4.284 4.340 0.014 0.000 0.207 94 L C 3.084 179.945 176.870 -0.014 0.000 1.078 94 L CA 2.075 56.910 54.840 -0.009 0.000 0.749 94 L CB -0.913 41.142 42.059 -0.007 0.000 0.901 94 L HN 0.325 nan 8.230 nan 0.000 0.433 95 T N 0.403 114.949 114.554 -0.013 0.000 2.720 95 T HA -0.174 4.184 4.350 0.014 0.000 0.268 95 T C 1.975 176.665 174.700 -0.017 0.000 1.037 95 T CA 1.295 63.386 62.100 -0.016 0.000 1.144 95 T CB -0.277 68.584 68.868 -0.013 0.000 0.864 95 T HN 0.190 nan 8.240 nan 0.000 0.444 96 L N 0.032 121.246 121.223 -0.014 0.000 2.093 96 L HA -0.002 4.346 4.340 0.014 0.000 0.208 96 L C 2.409 179.268 176.870 -0.017 0.000 1.085 96 L CA 0.574 55.405 54.840 -0.014 0.000 0.755 96 L CB -0.438 41.615 42.059 -0.011 0.000 0.904 96 L HN 0.195 nan 8.230 nan 0.000 0.435 97 L N -0.045 121.168 121.223 -0.017 0.000 2.056 97 L HA -0.185 4.163 4.340 0.014 0.000 0.207 97 L C 2.390 179.244 176.870 -0.028 0.000 1.078 97 L CA 1.736 56.564 54.840 -0.020 0.000 0.749 97 L CB -0.363 41.686 42.059 -0.017 0.000 0.901 97 L HN 0.188 nan 8.230 nan 0.000 0.433 98 E N -0.639 119.543 120.200 -0.030 0.000 2.077 98 E HA -0.296 4.062 4.350 0.014 0.000 0.193 98 E C 2.137 178.711 176.600 -0.042 0.000 0.989 98 E CA 1.451 57.827 56.400 -0.040 0.000 0.800 98 E CB -0.157 29.520 29.700 -0.039 0.000 0.746 98 E HN 0.415 nan 8.360 nan 0.000 0.452 99 K N 0.481 120.861 120.400 -0.033 0.000 2.032 99 K HA -0.183 4.146 4.320 0.014 0.000 0.209 99 K C 2.322 178.902 176.600 -0.033 0.000 1.048 99 K CA 2.018 58.286 56.287 -0.032 0.000 0.927 99 K CB -0.171 32.314 32.500 -0.024 0.000 0.712 99 K HN 0.221 nan 8.250 nan 0.000 0.441 100 T N -0.431 114.105 114.554 -0.029 0.000 2.904 100 T HA -0.128 4.231 4.350 0.014 0.000 0.267 100 T C 1.896 176.576 174.700 -0.033 0.000 1.059 100 T CA 0.914 62.998 62.100 -0.026 0.000 1.137 100 T CB -0.245 68.611 68.868 -0.020 0.000 0.879 100 T HN 0.182 nan 8.240 nan 0.000 0.467 101 L N 1.291 122.489 121.223 -0.042 0.000 2.046 101 L HA 0.160 4.508 4.340 0.014 0.000 0.208 101 L C 2.665 179.488 176.870 -0.078 0.000 1.077 101 L CA 1.832 56.638 54.840 -0.056 0.000 0.747 101 L CB -0.680 41.341 42.059 -0.064 0.000 0.896 101 L HN 0.235 nan 8.230 nan 0.000 0.432 102 K N -0.545 119.808 120.400 -0.079 0.000 2.147 102 K HA -0.207 4.121 4.320 0.014 0.000 0.205 102 K C 1.883 178.445 176.600 -0.062 0.000 1.049 102 K CA 1.729 57.965 56.287 -0.085 0.000 0.936 102 K CB -0.048 32.408 32.500 -0.073 0.000 0.722 102 K HN 0.485 nan 8.250 nan 0.000 0.446 103 E N -0.345 119.828 120.200 -0.045 0.000 2.152 103 E HA -0.188 4.171 4.350 0.014 0.000 0.192 103 E C 2.045 178.628 176.600 -0.028 0.000 0.983 103 E CA 0.788 57.168 56.400 -0.032 0.000 0.818 103 E CB 0.093 29.778 29.700 -0.025 0.000 0.758 103 E HN 0.135 nan 8.360 nan 0.000 0.467 104 R N 0.460 120.941 120.500 -0.031 0.000 2.080 104 R HA 0.086 4.434 4.340 0.014 0.000 0.222 104 R C 0.533 176.823 176.300 -0.017 0.000 1.107 104 R CA 0.688 56.776 56.100 -0.019 0.000 0.980 104 R CB 0.038 30.329 30.300 -0.015 0.000 0.879 104 R HN -0.044 nan 8.270 nan 0.000 0.439 105 L N 1.180 122.380 121.223 -0.039 0.000 2.387 105 L HA 0.349 4.698 4.340 0.014 0.000 0.266 105 L C -0.275 176.561 176.870 -0.056 0.000 1.059 105 L CA -1.060 53.758 54.840 -0.036 0.000 0.801 105 L CB 1.149 43.147 42.059 -0.101 0.000 1.223 105 L HN 0.147 nan 8.230 nan 0.000 0.456 106 N N 3.171 121.862 118.700 -0.014 0.000 2.549 106 N HA 0.245 4.993 4.740 0.014 0.000 0.267 106 N C -1.002 174.455 175.510 -0.089 0.000 1.182 106 N CA 0.263 53.303 53.050 -0.017 0.000 1.019 106 N CB 0.161 38.667 38.487 0.032 0.000 1.380 106 N HN 0.323 nan 8.380 nan 0.000 0.505 107 L N 1.514 122.654 121.223 -0.139 0.000 2.346 107 L HA 0.288 4.636 4.340 0.014 0.000 0.276 107 L C 1.586 178.396 176.870 -0.099 0.000 1.006 107 L CA -0.623 54.105 54.840 -0.185 0.000 0.817 107 L CB 2.432 44.328 42.059 -0.272 0.000 1.272 107 L HN 0.251 nan 8.230 nan 0.000 0.421 108 K N 0.692 121.049 120.400 -0.072 0.000 2.057 108 K HA -0.068 4.261 4.320 0.014 0.000 0.207 108 K C -0.107 176.459 176.600 -0.058 0.000 1.049 108 K CA 1.440 57.701 56.287 -0.044 0.000 0.931 108 K CB 0.331 32.819 32.500 -0.020 0.000 0.714 108 K HN 0.587 nan 8.250 nan 0.000 0.440 109 D N -2.583 117.768 120.400 -0.081 0.000 2.694 109 D HA 0.349 4.997 4.640 0.014 0.000 0.260 109 D C -1.959 174.276 176.300 -0.108 0.000 1.250 109 D CA -0.323 53.629 54.000 -0.081 0.000 0.763 109 D CB 1.967 42.731 40.800 -0.061 0.000 1.311 109 D HN 0.122 nan 8.370 nan 0.000 0.420 110 A N 1.197 123.959 122.820 -0.096 0.000 2.356 110 A HA 0.807 5.136 4.320 0.014 0.000 0.310 110 A C -0.972 176.568 177.584 -0.073 0.000 1.075 110 A CA -0.494 51.481 52.037 -0.103 0.000 0.746 110 A CB 0.781 19.717 19.000 -0.107 0.000 1.221 110 A HN 0.418 nan 8.150 nan 0.000 0.443 111 I N 2.989 123.518 120.570 -0.068 0.000 2.439 111 I HA 0.403 4.581 4.170 0.014 0.000 0.285 111 I C -1.001 175.090 176.117 -0.044 0.000 1.021 111 I CA -0.159 61.111 61.300 -0.050 0.000 1.091 111 I CB 1.708 39.679 38.000 -0.048 0.000 1.242 111 I HN 0.513 nan 8.210 nan 0.000 0.439 112 I N 7.093 127.642 120.570 -0.035 0.000 2.418 112 I HA 0.392 4.570 4.170 0.014 0.000 0.287 112 I C -0.039 176.066 176.117 -0.019 0.000 1.008 112 I CA -0.970 60.312 61.300 -0.029 0.000 1.104 112 I CB 1.929 39.912 38.000 -0.029 0.000 1.264 112 I HN 0.273 nan 8.210 nan 0.000 0.438 113 V N 2.074 121.978 119.914 -0.017 0.000 2.973 113 V HA 0.554 4.682 4.120 0.014 0.000 0.314 113 V C 0.428 176.520 176.094 -0.004 0.000 1.066 113 V CA -0.489 61.808 62.300 -0.004 0.000 1.021 113 V CB 1.523 33.347 31.823 0.002 0.000 1.076 113 V HN 0.697 nan 8.190 nan 0.000 0.462 114 S N 1.562 117.271 115.700 0.016 0.000 2.579 114 S HA 0.634 5.112 4.470 0.014 0.000 0.275 114 S C 0.563 175.159 174.600 -0.007 0.000 1.345 114 S CA 0.627 58.838 58.200 0.018 0.000 1.031 114 S CB 0.471 63.703 63.200 0.053 0.000 0.892 114 S HN 2.186 nan 8.310 nan 0.000 0.529 115 G N 1.594 110.380 108.800 -0.024 0.000 2.660 115 G HA2 -0.067 3.902 3.960 0.014 0.000 0.247 115 G HA3 -0.067 3.902 3.960 0.014 0.000 0.247 115 G C -1.337 173.496 174.900 -0.112 0.000 1.328 115 G CA -0.337 44.719 45.100 -0.073 0.000 0.884 115 G HN 0.732 nan 8.290 nan 0.000 0.531 116 D N -0.496 119.806 120.400 -0.165 0.000 2.469 116 D HA 0.562 5.211 4.640 0.014 0.000 0.251 116 D C 1.662 177.836 176.300 -0.210 0.000 1.173 116 D CA 0.405 54.317 54.000 -0.145 0.000 0.882 116 D CB 1.099 41.838 40.800 -0.102 0.000 1.129 116 D HN 0.786 nan 8.370 nan 0.000 0.549 117 S N 2.409 117.996 115.700 -0.189 0.000 2.440 117 S HA -0.182 4.296 4.470 0.014 0.000 0.238 117 S C 1.131 175.639 174.600 -0.155 0.000 1.010 117 S CA 0.733 58.813 58.200 -0.201 0.000 0.972 117 S CB 0.048 63.166 63.200 -0.137 0.000 0.774 117 S HN 0.392 nan 8.310 nan 0.000 0.501 118 D N 1.046 121.377 120.400 -0.115 0.000 2.264 118 D HA 0.013 4.662 4.640 0.014 0.000 0.208 118 D C 2.066 178.310 176.300 -0.093 0.000 0.966 118 D CA 0.814 54.763 54.000 -0.084 0.000 0.864 118 D CB -0.079 40.687 40.800 -0.057 0.000 0.933 118 D HN 0.430 nan 8.370 nan 0.000 0.499 119 Q N -0.651 119.069 119.800 -0.134 0.000 2.402 119 Q HA 0.195 4.544 4.340 0.014 0.000 0.231 119 Q C 0.035 175.920 176.000 -0.191 0.000 0.888 119 Q CA 0.395 56.122 55.803 -0.126 0.000 0.938 119 Q CB 1.055 29.729 28.738 -0.106 0.000 1.086 119 Q HN -0.027 nan 8.270 nan 0.000 0.543 120 S N 1.789 117.272 115.700 -0.362 0.000 2.664 120 S HA 0.294 4.773 4.470 0.014 0.000 0.262 120 S C -2.133 172.104 174.600 -0.604 0.000 1.229 120 S CA -0.932 56.851 58.200 -0.695 0.000 1.151 120 S CB 1.942 64.266 63.200 -1.460 0.000 1.054 120 S HN -0.055 nan 8.310 nan 0.000 0.483 121 P HA -0.115 nan 4.420 nan 0.000 0.217 121 P C 1.367 178.627 177.300 -0.066 0.000 1.148 121 P CA 0.861 63.900 63.100 -0.102 0.000 0.828 121 P CB -0.068 31.645 31.700 0.022 0.000 0.783 122 W N -0.779 120.522 121.300 0.001 0.000 2.387 122 W HA -0.114 4.553 4.660 0.013 0.000 0.272 122 W C 1.225 177.744 176.519 -0.001 0.000 1.224 122 W CA 0.495 57.840 57.345 0.001 0.000 1.210 122 W CB -1.898 27.562 29.460 0.000 0.000 1.125 122 W HN -0.274 nan 8.180 nan 0.000 0.572 123 V N 1.920 121.536 119.914 -0.496 0.000 2.490 123 V HA -0.311 3.818 4.120 0.014 0.000 0.250 123 V C 2.754 178.783 176.094 -0.107 0.000 1.061 123 V CA 2.365 64.481 62.300 -0.306 0.000 1.064 123 V CB -1.068 30.505 31.823 -0.417 0.000 0.670 123 V HN 0.351 nan 8.190 nan 0.000 0.461 124 K N 0.464 120.808 120.400 -0.093 0.000 2.097 124 K HA -0.212 4.117 4.320 0.014 0.000 0.206 124 K C 2.174 178.776 176.600 0.004 0.000 1.049 124 K CA 1.514 57.778 56.287 -0.037 0.000 0.933 124 K CB -0.087 32.395 32.500 -0.030 0.000 0.717 124 K HN 0.442 nan 8.250 nan 0.000 0.442 125 K N 0.185 120.609 120.400 0.040 0.000 2.097 125 K HA -0.110 4.218 4.320 0.014 0.000 0.205 125 K C 1.963 178.598 176.600 0.059 0.000 1.050 125 K CA 1.083 57.407 56.287 0.062 0.000 0.938 125 K CB 0.027 32.589 32.500 0.102 0.000 0.718 125 K HN 0.167 nan 8.250 nan 0.000 0.442 126 E N 0.884 121.129 120.200 0.075 0.000 2.106 126 E HA -0.093 4.266 4.350 0.014 0.000 0.192 126 E C 2.016 178.630 176.600 0.023 0.000 0.984 126 E CA 1.032 57.470 56.400 0.063 0.000 0.806 126 E CB -0.094 29.665 29.700 0.099 0.000 0.750 126 E HN 0.361 nan 8.360 nan 0.000 0.458 127 M N -0.013 119.589 119.600 0.004 0.000 2.108 127 M HA -0.115 4.374 4.480 0.014 0.000 0.261 127 M C 2.358 178.652 176.300 -0.009 0.000 1.066 127 M CA 1.763 57.056 55.300 -0.011 0.000 1.107 127 M CB -0.669 31.918 32.600 -0.022 0.000 1.356 127 M HN 0.131 nan 8.290 nan 0.000 0.406 128 G N -0.027 108.772 108.800 -0.002 0.000 2.446 128 G HA2 -0.243 3.726 3.960 0.014 0.000 0.217 128 G HA3 -0.243 3.726 3.960 0.014 0.000 0.217 128 G C 1.598 176.494 174.900 -0.005 0.000 1.168 128 G CA 0.851 45.948 45.100 -0.004 0.000 0.771 128 G HN 0.379 nan 8.290 nan 0.000 0.551 129 R N 0.530 121.033 120.500 0.005 0.000 2.094 129 R HA -0.100 4.249 4.340 0.014 0.000 0.239 129 R C 2.883 179.178 176.300 -0.008 0.000 1.137 129 R CA 1.722 57.824 56.100 0.004 0.000 0.943 129 R CB -0.457 29.853 30.300 0.016 0.000 0.850 129 R HN 0.309 nan 8.270 nan 0.000 0.433 130 A N 0.438 123.252 122.820 -0.010 0.000 1.933 130 A HA -0.079 4.250 4.320 0.014 0.000 0.218 130 A C 2.324 179.887 177.584 -0.035 0.000 1.175 130 A CA 1.636 53.660 52.037 -0.021 0.000 0.628 130 A CB -0.652 18.337 19.000 -0.019 0.000 0.814 130 A HN 0.558 nan 8.150 nan 0.000 0.444 131 A N -0.432 122.369 122.820 -0.032 0.000 1.877 131 A HA -0.016 4.312 4.320 0.014 0.000 0.216 131 A C 2.226 179.781 177.584 -0.049 0.000 1.186 131 A CA 1.807 53.820 52.037 -0.040 0.000 0.620 131 A CB -1.058 17.925 19.000 -0.029 0.000 0.822 131 A HN 0.401 nan 8.150 nan 0.000 0.443 132 V N 0.046 119.940 119.914 -0.033 0.000 2.282 132 V HA -0.314 3.814 4.120 0.014 0.000 0.249 132 V C 3.075 179.126 176.094 -0.072 0.000 1.057 132 V CA 2.146 64.427 62.300 -0.032 0.000 1.032 132 V CB -1.369 30.449 31.823 -0.007 0.000 0.645 132 V HN 0.635 nan 8.190 nan 0.000 0.447 133 A N -1.166 121.618 122.820 -0.060 0.000 1.908 133 A HA -0.316 4.013 4.320 0.014 0.000 0.218 133 A C 2.431 179.945 177.584 -0.116 0.000 1.181 133 A CA 2.246 54.239 52.037 -0.072 0.000 0.627 133 A CB -1.219 17.753 19.000 -0.047 0.000 0.818 133 A HN 0.629 nan 8.150 nan 0.000 0.445 134 C N -0.588 118.645 119.300 -0.112 0.000 2.436 134 C HA -0.121 4.348 4.460 0.014 0.000 0.277 134 C C 2.783 177.640 174.990 -0.222 0.000 1.241 134 C CA 1.574 60.513 59.018 -0.131 0.000 1.721 134 C CB -1.327 26.355 27.740 -0.096 0.000 2.043 134 C HN 0.647 nan 8.230 nan 0.000 0.472 135 M N 0.472 119.909 119.600 -0.271 0.000 2.082 135 M HA -0.224 4.264 4.480 0.014 0.000 0.258 135 M C 2.244 177.922 176.300 -1.037 0.000 1.069 135 M CA 2.184 57.164 55.300 -0.534 0.000 1.102 135 M CB -0.556 31.818 32.600 -0.377 0.000 1.336 135 M HN 0.374 nan 8.290 nan 0.000 0.404 136 K N -0.072 119.894 120.400 -0.723 0.000 2.147 136 K HA -0.114 4.214 4.320 0.014 0.000 0.205 136 K C 1.904 178.304 176.600 -0.333 0.000 1.049 136 K CA 0.872 56.816 56.287 -0.572 0.000 0.936 136 K CB -0.089 32.307 32.500 -0.173 0.000 0.722 136 K HN 0.210 nan 8.250 nan 0.000 0.446 137 K N 0.577 120.827 120.400 -0.251 0.000 2.362 137 K HA -0.076 4.253 4.320 0.014 0.000 0.200 137 K C 1.481 178.005 176.600 -0.127 0.000 1.046 137 K CA 1.023 57.226 56.287 -0.140 0.000 0.952 137 K CB 0.098 32.535 32.500 -0.105 0.000 0.753 137 K HN 0.175 nan 8.250 nan 0.000 0.466 138 R N -0.515 119.858 120.500 -0.212 0.000 2.437 138 R HA 0.170 4.519 4.340 0.014 0.000 0.257 138 R C -0.268 176.035 176.300 0.005 0.000 0.927 138 R CA -0.374 55.661 56.100 -0.108 0.000 1.078 138 R CB 0.307 30.545 30.300 -0.104 0.000 1.161 138 R HN -0.090 nan 8.270 nan 0.000 0.529 139 F N 1.238 121.179 119.950 -0.015 0.000 2.538 139 F HA 0.121 4.654 4.527 0.011 0.000 0.371 139 F C 1.187 176.974 175.800 -0.022 0.000 1.087 139 F CA -0.299 57.687 58.000 -0.025 0.000 1.250 139 F CB 0.581 39.568 39.000 -0.022 0.000 1.110 139 F HN -0.152 nan 8.300 nan 0.000 0.570 140 S N 1.378 117.184 115.700 0.177 0.000 2.694 140 S HA 0.402 4.881 4.470 0.014 0.000 0.278 140 S C 1.543 176.167 174.600 0.041 0.000 1.152 140 S CA -0.218 58.028 58.200 0.077 0.000 1.010 140 S CB 1.029 64.253 63.200 0.040 0.000 1.104 140 S HN 0.850 nan 8.310 nan 0.000 0.547 141 G N 0.313 109.122 108.800 0.015 0.000 2.469 141 G HA2 -0.133 3.835 3.960 0.014 0.000 0.219 141 G HA3 -0.133 3.835 3.960 0.014 0.000 0.219 141 G C 0.098 174.973 174.900 -0.042 0.000 1.150 141 G CA 1.093 46.189 45.100 -0.007 0.000 0.763 141 G HN 0.506 nan 8.290 nan 0.000 0.561 142 K N 0.330 120.699 120.400 -0.052 0.000 2.371 142 K HA 0.436 4.765 4.320 0.014 0.000 0.251 142 K C -1.226 175.307 176.600 -0.111 0.000 0.934 142 K CA -0.678 55.556 56.287 -0.088 0.000 0.798 142 K CB 1.870 34.332 32.500 -0.063 0.000 1.204 142 K HN 0.067 nan 8.250 nan 0.000 0.427 143 N N 2.464 121.052 118.700 -0.186 0.000 2.264 143 N HA 0.439 5.187 4.740 0.014 0.000 0.288 143 N C -1.198 174.165 175.510 -0.245 0.000 1.094 143 N CA -0.589 52.331 53.050 -0.217 0.000 0.817 143 N CB 2.269 40.535 38.487 -0.369 0.000 1.604 143 N HN 0.364 nan 8.380 nan 0.000 0.473 144 I N 1.727 122.189 120.570 -0.180 0.000 2.420 144 I HA 0.263 4.441 4.170 0.014 0.000 0.282 144 I C -0.568 175.454 176.117 -0.159 0.000 1.019 144 I CA -0.818 60.381 61.300 -0.169 0.000 1.130 144 I CB 1.793 39.740 38.000 -0.088 0.000 1.262 144 I HN 0.080 nan 8.210 nan 0.000 0.454 145 V N 5.837 125.596 119.914 -0.259 0.000 2.328 145 V HA 0.522 4.650 4.120 0.014 0.000 0.278 145 V C 0.591 176.680 176.094 -0.008 0.000 1.021 145 V CA -0.573 61.628 62.300 -0.164 0.000 0.838 145 V CB 1.311 32.918 31.823 -0.360 0.000 0.999 145 V HN 0.784 nan 8.190 nan 0.000 0.447 146 A N 5.530 128.370 122.820 0.032 0.000 2.328 146 A HA 0.782 5.110 4.320 0.014 0.000 0.284 146 A C -0.119 177.525 177.584 0.101 0.000 1.160 146 A CA -0.335 51.739 52.037 0.061 0.000 0.818 146 A CB 0.898 19.910 19.000 0.018 0.000 1.087 146 A HN 1.326 nan 8.150 nan 0.000 0.504 147 V N 0.667 120.652 119.914 0.120 0.000 2.914 147 V HA 0.914 5.042 4.120 0.014 0.000 0.314 147 V C 0.088 176.242 176.094 0.100 0.000 1.084 147 V CA -0.047 62.327 62.300 0.123 0.000 0.963 147 V CB 1.334 33.242 31.823 0.140 0.000 1.025 147 V HN 1.165 nan 8.190 nan 0.000 0.432 148 T N 0.830 115.451 114.554 0.112 0.000 2.897 148 T HA 0.821 5.179 4.350 0.014 0.000 0.278 148 T C 0.589 175.328 174.700 0.064 0.000 0.981 148 T CA 0.041 62.201 62.100 0.100 0.000 0.973 148 T CB 1.320 70.277 68.868 0.148 0.000 1.092 148 T HN 1.468 nan 8.240 nan 0.000 0.543 149 G N -1.271 107.556 108.800 0.044 0.000 2.574 149 G HA2 0.632 4.600 3.960 0.014 0.000 0.248 149 G HA3 0.632 4.600 3.960 0.014 0.000 0.248 149 G C 0.492 175.407 174.900 0.026 0.000 1.422 149 G CA -0.454 44.661 45.100 0.026 0.000 1.051 149 G HN 1.836 nan 8.290 nan 0.000 0.560 150 G N -2.838 105.971 108.800 0.015 0.000 2.690 150 G HA2 0.179 4.148 3.960 0.014 0.000 0.686 150 G HA3 0.179 4.148 3.960 0.014 0.000 0.686 150 G C 0.906 175.814 174.900 0.014 0.000 1.277 150 G CA 0.575 45.682 45.100 0.012 0.000 0.799 150 G HN 1.736 nan 8.290 nan 0.000 0.613 151 T N -2.441 112.119 114.554 0.010 0.000 2.881 151 T HA -0.106 4.253 4.350 0.014 0.000 0.270 151 T C 2.288 176.995 174.700 0.011 0.000 1.068 151 T CA 2.804 64.910 62.100 0.011 0.000 1.131 151 T CB -0.438 68.433 68.868 0.006 0.000 0.871 151 T HN 0.917 nan 8.240 nan 0.000 0.479 152 T N 2.426 116.983 114.554 0.005 0.000 2.770 152 T HA 0.124 4.483 4.350 0.014 0.000 0.263 152 T C 1.849 176.551 174.700 0.003 0.000 1.039 152 T CA 0.879 62.979 62.100 -0.001 0.000 1.142 152 T CB -0.207 68.656 68.868 -0.009 0.000 0.868 152 T HN 0.264 nan 8.240 nan 0.000 0.435 153 I N 1.771 122.347 120.570 0.010 0.000 2.493 153 I HA -0.036 4.143 4.170 0.014 0.000 0.254 153 I C 2.517 178.638 176.117 0.007 0.000 1.160 153 I CA 1.067 62.374 61.300 0.012 0.000 1.445 153 I CB -1.308 36.710 38.000 0.030 0.000 1.086 153 I HN 0.256 nan 8.210 nan 0.000 0.433 154 E N 2.091 122.304 120.200 0.023 0.000 2.077 154 E HA -0.174 4.185 4.350 0.014 0.000 0.193 154 E C 2.199 178.824 176.600 0.041 0.000 0.989 154 E CA 1.853 58.284 56.400 0.052 0.000 0.800 154 E CB -0.211 29.527 29.700 0.063 0.000 0.746 154 E HN 0.369 nan 8.360 nan 0.000 0.452 155 A N 0.159 122.993 122.820 0.024 0.000 1.972 155 A HA -0.094 4.234 4.320 0.014 0.000 0.219 155 A C 2.494 180.073 177.584 -0.009 0.000 1.169 155 A CA 1.494 53.542 52.037 0.019 0.000 0.635 155 A CB -0.658 18.352 19.000 0.016 0.000 0.810 155 A HN 0.200 nan 8.150 nan 0.000 0.446 156 V N -0.099 119.803 119.914 -0.021 0.000 2.295 156 V HA -0.267 3.862 4.120 0.014 0.000 0.246 156 V C 3.057 179.098 176.094 -0.088 0.000 1.049 156 V CA 1.993 64.272 62.300 -0.035 0.000 1.024 156 V CB -1.297 30.516 31.823 -0.017 0.000 0.648 156 V HN 0.608 nan 8.190 nan 0.000 0.447 157 A N -0.012 122.717 122.820 -0.153 0.000 1.902 157 A HA -0.259 4.069 4.320 0.014 0.000 0.217 157 A C 2.190 179.483 177.584 -0.484 0.000 1.181 157 A CA 2.017 53.828 52.037 -0.377 0.000 0.623 157 A CB -0.561 18.147 19.000 -0.486 0.000 0.818 157 A HN 0.546 nan 8.150 nan 0.000 0.443 158 E N -0.859 119.197 120.200 -0.241 0.000 2.204 158 E HA -0.128 4.231 4.350 0.014 0.000 0.195 158 E C 1.690 178.265 176.600 -0.042 0.000 0.990 158 E CA 1.225 57.601 56.400 -0.039 0.000 0.821 158 E CB -0.154 29.612 29.700 0.110 0.000 0.750 158 E HN 0.439 nan 8.360 nan 0.000 0.477 159 M N -0.364 119.203 119.600 -0.055 0.000 2.441 159 M HA 0.190 4.678 4.480 0.014 0.000 0.244 159 M C 0.417 176.697 176.300 -0.034 0.000 1.122 159 M CA -0.064 55.221 55.300 -0.025 0.000 1.041 159 M CB -0.338 32.256 32.600 -0.009 0.000 1.438 159 M HN 0.193 nan 8.290 nan 0.000 0.484 160 M N 1.890 121.446 119.600 -0.074 0.000 2.245 160 M HA 0.142 4.631 4.480 0.014 0.000 0.344 160 M C 0.151 176.435 176.300 -0.026 0.000 1.170 160 M CA 0.575 55.846 55.300 -0.049 0.000 1.135 160 M CB 0.424 32.961 32.600 -0.105 0.000 1.574 160 M HN 0.260 nan 8.290 nan 0.000 0.452 161 T N 2.821 117.386 114.554 0.019 0.000 2.896 161 T HA 0.790 5.148 4.350 0.014 0.000 0.297 161 T C -2.877 171.861 174.700 0.063 0.000 1.108 161 T CA -1.892 60.225 62.100 0.029 0.000 1.004 161 T CB 1.234 70.120 68.868 0.029 0.000 1.159 161 T HN 0.460 nan 8.240 nan 0.000 0.499 162 P HA 0.174 nan 4.420 nan 0.000 0.266 162 P C -0.606 176.753 177.300 0.098 0.000 1.193 162 P CA -0.017 63.129 63.100 0.076 0.000 0.770 162 P CB 0.220 31.952 31.700 0.053 0.000 0.836 163 D N 0.833 121.307 120.400 0.122 0.000 2.339 163 D HA 0.013 4.662 4.640 0.014 0.000 0.256 163 D C 1.105 177.460 176.300 0.091 0.000 1.214 163 D CA 0.229 54.316 54.000 0.144 0.000 0.877 163 D CB 0.488 41.393 40.800 0.175 0.000 1.111 163 D HN 0.210 nan 8.370 nan 0.000 0.478 164 S N 3.578 119.325 115.700 0.079 0.000 2.442 164 S HA -0.166 4.312 4.470 0.014 0.000 0.236 164 S C 1.380 176.010 174.600 0.051 0.000 1.007 164 S CA 0.794 59.026 58.200 0.054 0.000 0.965 164 S CB -0.111 63.115 63.200 0.043 0.000 0.773 164 S HN 0.511 nan 8.310 nan 0.000 0.504 165 K N 0.969 121.408 120.400 0.065 0.000 2.426 165 K HA 0.159 4.488 4.320 0.014 0.000 0.193 165 K C 0.400 177.028 176.600 0.046 0.000 1.028 165 K CA 0.293 56.614 56.287 0.056 0.000 1.047 165 K CB -0.224 32.317 32.500 0.068 0.000 0.821 165 K HN 0.435 nan 8.250 nan 0.000 0.513 166 N N 2.083 120.812 118.700 0.048 0.000 2.714 166 N HA -0.199 4.550 4.740 0.014 0.000 0.252 166 N C -1.153 174.360 175.510 0.005 0.000 1.014 166 N CA 0.424 53.490 53.050 0.026 0.000 0.735 166 N CB -0.781 37.719 38.487 0.021 0.000 0.924 166 N HN 0.176 nan 8.380 nan 0.000 0.540 167 R N 0.326 120.825 120.500 -0.001 0.000 2.707 167 R HA 0.158 4.506 4.340 0.014 0.000 0.270 167 R C 0.377 176.610 176.300 -0.111 0.000 1.083 167 R CA -0.332 55.740 56.100 -0.047 0.000 1.182 167 R CB 0.456 30.738 30.300 -0.030 0.000 1.084 167 R HN 0.427 nan 8.270 nan 0.000 0.528 168 E N 2.066 122.191 120.200 -0.125 0.000 2.223 168 E HA 0.145 4.504 4.350 0.014 0.000 0.282 168 E C -1.136 175.323 176.600 -0.236 0.000 1.046 168 E CA -0.237 56.085 56.400 -0.131 0.000 0.857 168 E CB 0.493 30.138 29.700 -0.091 0.000 1.055 168 E HN 0.305 nan 8.360 nan 0.000 0.409 169 L N 6.029 127.117 121.223 -0.226 0.000 2.372 169 L HA 0.412 4.761 4.340 0.014 0.000 0.273 169 L C -1.052 175.675 176.870 -0.238 0.000 0.989 169 L CA -0.986 53.627 54.840 -0.379 0.000 0.841 169 L CB 1.326 43.174 42.059 -0.352 0.000 1.225 169 L HN 0.507 nan 8.230 nan 0.000 0.414 170 L N 3.616 124.642 121.223 -0.328 0.000 2.333 170 L HA 0.656 5.005 4.340 0.014 0.000 0.280 170 L C -1.283 175.431 176.870 -0.260 0.000 1.004 170 L CA 0.097 54.856 54.840 -0.135 0.000 0.820 170 L CB 1.284 43.295 42.059 -0.079 0.000 1.247 170 L HN 0.210 nan 8.230 nan 0.000 0.416 171 F N 4.825 124.808 119.950 0.054 0.000 2.480 171 F HA 0.773 5.298 4.527 -0.003 0.000 0.329 171 F C 0.108 175.965 175.800 0.094 0.000 1.091 171 F CA -0.648 57.390 58.000 0.063 0.000 0.972 171 F CB 2.092 41.128 39.000 0.059 0.000 1.150 171 F HN 0.425 nan 8.300 nan 0.000 0.467 172 V N 0.168 120.215 119.914 0.223 0.000 3.078 172 V HA 0.706 4.835 4.120 0.014 0.000 0.311 172 V C -2.919 173.253 176.094 0.130 0.000 1.138 172 V CA -2.821 59.576 62.300 0.163 0.000 1.007 172 V CB 1.996 33.877 31.823 0.096 0.000 1.045 172 V HN 0.466 nan 8.190 nan 0.000 0.432 173 P HA 0.290 nan 4.420 nan 0.000 0.275 173 P C 0.475 177.803 177.300 0.047 0.000 1.228 173 P CA 0.274 63.410 63.100 0.061 0.000 0.786 173 P CB 1.707 33.426 31.700 0.031 0.000 0.927 174 A N 3.982 126.829 122.820 0.044 0.000 1.929 174 A HA -0.057 4.271 4.320 0.014 0.000 0.216 174 A C 1.206 178.803 177.584 0.021 0.000 1.176 174 A CA 1.181 53.233 52.037 0.026 0.000 0.628 174 A CB -0.392 18.623 19.000 0.025 0.000 0.816 174 A HN 0.738 nan 8.150 nan 0.000 0.444 175 R N -2.795 117.714 120.500 0.016 0.000 2.817 175 R HA 0.642 4.991 4.340 0.014 0.000 0.268 175 R C -0.305 175.951 176.300 -0.073 0.000 1.027 175 R CA -0.255 55.836 56.100 -0.015 0.000 0.928 175 R CB 0.955 31.261 30.300 0.009 0.000 1.228 175 R HN 0.216 nan 8.270 nan 0.000 0.469 176 G N -0.464 108.251 108.800 -0.142 0.000 2.612 176 G HA2 0.584 4.553 3.960 0.014 0.000 0.298 176 G HA3 0.584 4.553 3.960 0.014 0.000 0.298 176 G C -1.042 173.688 174.900 -0.283 0.000 1.336 176 G CA -0.874 44.078 45.100 -0.246 0.000 0.953 176 G HN 0.701 nan 8.290 nan 0.000 0.482 177 G N -0.617 108.009 108.800 -0.290 0.000 2.448 177 G HA2 0.589 4.557 3.960 0.014 0.000 0.285 177 G HA3 0.589 4.557 3.960 0.014 0.000 0.285 177 G C -0.451 174.204 174.900 -0.407 0.000 1.176 177 G CA -0.520 44.413 45.100 -0.278 0.000 0.852 177 G HN 0.603 nan 8.290 nan 0.000 0.530 178 L N 0.800 121.728 121.223 -0.492 0.000 2.354 178 L HA 0.792 5.141 4.340 0.014 0.000 0.269 178 L C 0.825 177.484 176.870 -0.352 0.000 1.005 178 L CA -0.045 54.349 54.840 -0.743 0.000 0.819 178 L CB 1.963 43.145 42.059 -1.462 0.000 1.311 178 L HN 1.049 nan 8.230 nan 0.000 0.423 179 G N 1.931 110.683 108.800 -0.081 0.000 2.408 179 G HA2 -0.173 3.795 3.960 0.014 0.000 0.204 179 G HA3 -0.173 3.795 3.960 0.014 0.000 0.204 179 G C -0.874 174.106 174.900 0.133 0.000 1.186 179 G CA -0.569 44.632 45.100 0.167 0.000 1.139 179 G HN 0.582 nan 8.290 nan 0.000 0.563 180 E N 1.887 122.146 120.200 0.098 0.000 2.289 180 E HA 0.479 4.838 4.350 0.014 0.000 0.278 180 E C -0.018 176.608 176.600 0.043 0.000 1.032 180 E CA 0.617 57.060 56.400 0.071 0.000 0.854 180 E CB 0.301 30.038 29.700 0.061 0.000 1.046 180 E HN 0.534 nan 8.360 nan 0.000 0.409 181 D N 2.315 122.739 120.400 0.039 0.000 2.737 181 D HA -0.155 4.494 4.640 0.014 0.000 0.238 181 D C -0.748 175.556 176.300 0.006 0.000 1.157 181 D CA 0.441 54.454 54.000 0.023 0.000 0.694 181 D CB -1.304 39.508 40.800 0.019 0.000 1.021 181 D HN 0.143 nan 8.370 nan 0.000 0.420 182 V N 1.057 120.969 119.914 -0.003 0.000 2.572 182 V HA -0.017 4.111 4.120 0.014 0.000 0.291 182 V C 1.691 177.765 176.094 -0.033 0.000 1.039 182 V CA 0.487 62.764 62.300 -0.039 0.000 1.055 182 V CB 1.563 33.339 31.823 -0.079 0.000 0.969 182 V HN 0.157 nan 8.190 nan 0.000 0.482 183 K N 2.055 122.431 120.400 -0.041 0.000 2.435 183 K HA 0.172 4.500 4.320 0.014 0.000 0.199 183 K C 0.508 177.083 176.600 -0.041 0.000 1.153 183 K CA -0.188 56.081 56.287 -0.030 0.000 0.974 183 K CB 0.064 32.552 32.500 -0.019 0.000 0.997 183 K HN 0.626 nan 8.250 nan 0.000 0.547 184 N N 3.041 121.704 118.700 -0.062 0.000 2.699 184 N HA -0.208 4.541 4.740 0.014 0.000 0.256 184 N C 1.015 176.500 175.510 -0.042 0.000 0.993 184 N CA 0.983 53.991 53.050 -0.070 0.000 0.759 184 N CB -1.110 37.316 38.487 -0.101 0.000 0.906 184 N HN 0.540 nan 8.380 nan 0.000 0.541 185 Q N -0.863 118.919 119.800 -0.030 0.000 2.234 185 Q HA -0.145 4.203 4.340 0.014 0.000 0.206 185 Q C 1.805 177.797 176.000 -0.013 0.000 0.980 185 Q CA 1.682 57.474 55.803 -0.019 0.000 0.869 185 Q CB -0.114 28.617 28.738 -0.012 0.000 0.912 185 Q HN 0.511 nan 8.270 nan 0.000 0.436 186 A N 1.540 124.353 122.820 -0.011 0.000 1.908 186 A HA -0.258 4.070 4.320 0.014 0.000 0.218 186 A C 1.816 179.397 177.584 -0.006 0.000 1.181 186 A CA 1.641 53.680 52.037 0.002 0.000 0.627 186 A CB -0.737 18.271 19.000 0.012 0.000 0.818 186 A HN 0.506 nan 8.150 nan 0.000 0.445 187 N N -0.037 118.654 118.700 -0.015 0.000 2.061 187 N HA -0.137 4.612 4.740 0.014 0.000 0.193 187 N C 1.773 177.253 175.510 -0.049 0.000 1.030 187 N CA 2.140 55.181 53.050 -0.014 0.000 0.856 187 N CB -0.932 37.551 38.487 -0.007 0.000 1.023 187 N HN 0.546 nan 8.380 nan 0.000 0.424 188 T N 1.011 115.541 114.554 -0.041 0.000 2.652 188 T HA -0.089 4.270 4.350 0.014 0.000 0.267 188 T C 1.993 176.665 174.700 -0.048 0.000 1.039 188 T CA 0.993 63.063 62.100 -0.050 0.000 1.153 188 T CB -0.318 68.530 68.868 -0.034 0.000 0.863 188 T HN 0.091 nan 8.240 nan 0.000 0.428 189 I N 0.757 121.314 120.570 -0.021 0.000 2.286 189 I HA -0.116 4.062 4.170 0.014 0.000 0.248 189 I C 2.765 178.837 176.117 -0.075 0.000 1.115 189 I CA 0.583 61.881 61.300 -0.003 0.000 1.392 189 I CB -0.645 37.361 38.000 0.009 0.000 1.065 189 I HN 0.385 nan 8.210 nan 0.000 0.418 190 C N 0.387 119.633 119.300 -0.089 0.000 2.413 190 C HA -0.194 4.274 4.460 0.014 0.000 0.277 190 C C 3.184 177.958 174.990 -0.360 0.000 1.228 190 C CA 1.185 60.127 59.018 -0.127 0.000 1.731 190 C CB -1.296 26.428 27.740 -0.026 0.000 2.042 190 C HN 0.570 nan 8.230 nan 0.000 0.468 191 A N -0.929 121.580 122.820 -0.519 0.000 1.883 191 A HA -0.252 4.076 4.320 0.014 0.000 0.217 191 A C 2.162 179.467 177.584 -0.464 0.000 1.186 191 A CA 2.067 53.532 52.037 -0.952 0.000 0.624 191 A CB -1.463 17.047 19.000 -0.817 0.000 0.822 191 A HN 0.906 nan 8.150 nan 0.000 0.444 192 H N -1.345 117.516 119.070 -0.348 0.000 2.319 192 H HA -0.150 4.404 4.556 -0.003 0.000 0.299 192 H C 2.160 177.323 175.328 -0.275 0.000 1.092 192 H CA 1.805 57.710 56.048 -0.239 0.000 1.302 192 H CB -0.134 29.532 29.762 -0.160 0.000 1.373 192 H HN 0.499 nan 8.280 nan 0.000 0.497 193 M N 0.301 119.648 119.600 -0.422 0.000 2.117 193 M HA -0.133 4.355 4.480 0.014 0.000 0.262 193 M C 2.577 178.393 176.300 -0.807 0.000 1.065 193 M CA 1.673 56.610 55.300 -0.605 0.000 1.114 193 M CB -0.116 32.151 32.600 -0.556 0.000 1.361 193 M HN 0.397 nan 8.290 nan 0.000 0.408 194 A N 0.189 122.471 122.820 -0.896 0.000 1.902 194 A HA -0.207 4.121 4.320 0.014 0.000 0.217 194 A C 1.801 179.255 177.584 -0.218 0.000 1.181 194 A CA 2.029 53.660 52.037 -0.676 0.000 0.623 194 A CB -0.801 18.099 19.000 -0.166 0.000 0.818 194 A HN 0.684 nan 8.150 nan 0.000 0.443 195 E N -0.280 119.821 120.200 -0.165 0.000 2.077 195 E HA -0.165 4.193 4.350 0.014 0.000 0.193 195 E C 1.919 178.490 176.600 -0.048 0.000 0.989 195 E CA 1.134 57.511 56.400 -0.039 0.000 0.800 195 E CB -0.069 29.629 29.700 -0.003 0.000 0.746 195 E HN 0.313 nan 8.360 nan 0.000 0.452 196 K N 0.340 120.670 120.400 -0.115 0.000 2.148 196 K HA -0.038 4.290 4.320 0.014 0.000 0.204 196 K C 1.848 178.411 176.600 -0.060 0.000 1.050 196 K CA 1.027 57.256 56.287 -0.096 0.000 0.942 196 K CB -0.154 32.236 32.500 -0.184 0.000 0.724 196 K HN 0.083 nan 8.250 nan 0.000 0.446 197 A N 0.624 123.394 122.820 -0.084 0.000 2.208 197 A HA 0.050 4.379 4.320 0.014 0.000 0.209 197 A C 0.567 178.194 177.584 0.070 0.000 1.161 197 A CA 0.462 52.519 52.037 0.033 0.000 0.782 197 A CB -0.123 18.948 19.000 0.120 0.000 0.816 197 A HN 0.198 nan 8.150 nan 0.000 0.477 198 S N -1.247 114.479 115.700 0.043 0.000 3.614 198 S HA -0.137 4.342 4.470 0.014 0.000 0.360 198 S C 0.777 175.434 174.600 0.094 0.000 1.023 198 S CA 0.498 58.734 58.200 0.061 0.000 1.114 198 S CB -1.803 61.427 63.200 0.049 0.000 0.907 198 S HN 1.335 nan 8.310 nan 0.000 0.470 199 G N 0.464 109.353 108.800 0.149 0.000 2.828 199 G HA2 0.802 4.770 3.960 0.014 0.000 0.244 199 G HA3 0.802 4.770 3.960 0.014 0.000 0.244 199 G C -0.071 174.961 174.900 0.220 0.000 1.365 199 G CA 0.093 45.326 45.100 0.222 0.000 1.041 199 G HN 0.775 nan 8.290 nan 0.000 0.560 200 T N -2.996 111.711 114.554 0.257 0.000 2.907 200 T HA 0.732 5.090 4.350 0.014 0.000 0.290 200 T C -0.974 173.941 174.700 0.358 0.000 1.066 200 T CA -0.662 61.565 62.100 0.211 0.000 1.012 200 T CB 1.844 70.749 68.868 0.062 0.000 1.184 200 T HN 1.280 nan 8.240 nan 0.000 0.522 201 Y N -1.851 118.520 120.300 0.118 0.000 2.609 201 Y HA 0.852 5.416 4.550 0.023 0.000 0.336 201 Y C -1.395 174.552 175.900 0.078 0.000 1.129 201 Y CA -1.491 56.686 58.100 0.128 0.000 1.040 201 Y CB 1.433 39.966 38.460 0.122 0.000 1.310 201 Y HN 0.631 nan 8.280 nan 0.000 0.460 202 R N 2.885 123.513 120.500 0.214 0.000 2.502 202 R HA 0.556 4.904 4.340 0.014 0.000 0.300 202 R C -1.362 175.060 176.300 0.203 0.000 0.984 202 R CA -0.816 55.354 56.100 0.117 0.000 0.882 202 R CB 2.100 32.437 30.300 0.061 0.000 1.180 202 R HN 0.896 nan 8.270 nan 0.000 0.444 203 L N 2.665 124.013 121.223 0.208 0.000 2.416 203 L HA 0.564 4.913 4.340 0.014 0.000 0.262 203 L C 0.394 177.334 176.870 0.118 0.000 1.093 203 L CA -1.023 53.921 54.840 0.172 0.000 0.801 203 L CB 0.672 42.844 42.059 0.188 0.000 1.191 203 L HN 0.259 nan 8.230 nan 0.000 0.459 204 L N 1.269 122.532 121.223 0.066 0.000 2.334 204 L HA 0.323 4.672 4.340 0.014 0.000 0.277 204 L C -0.108 176.761 176.870 -0.002 0.000 1.075 204 L CA -0.743 54.118 54.840 0.036 0.000 0.804 204 L CB 1.095 43.090 42.059 -0.106 0.000 1.174 204 L HN 0.386 nan 8.230 nan 0.000 0.438 205 F N 2.053 122.016 119.950 0.021 0.000 2.626 205 F HA 0.239 4.784 4.527 0.031 0.000 0.354 205 F C -0.132 175.675 175.800 0.012 0.000 1.168 205 F CA -0.765 57.248 58.000 0.021 0.000 1.368 205 F CB -0.090 38.925 39.000 0.025 0.000 1.092 205 F HN 0.002 nan 8.300 nan 0.000 0.612 206 V N 5.041 124.985 119.914 0.048 0.000 2.284 206 V HA 0.326 4.455 4.120 0.014 0.000 0.274 206 V C -1.838 174.319 176.094 0.105 0.000 1.023 206 V CA -1.291 60.984 62.300 -0.042 0.000 0.808 206 V CB 0.341 32.154 31.823 -0.016 0.000 1.035 206 V HN 0.790 nan 8.190 nan 0.000 0.445 207 P HA 0.453 nan 4.420 nan 0.000 0.282 207 P C 0.334 177.745 177.300 0.184 0.000 1.259 207 P CA -0.045 63.224 63.100 0.282 0.000 0.826 207 P CB 1.712 33.714 31.700 0.502 0.000 1.064 208 G N 0.603 109.511 108.800 0.179 0.000 2.553 208 G HA2 0.221 4.189 3.960 0.014 0.000 0.278 208 G HA3 0.221 4.189 3.960 0.014 0.000 0.278 208 G C -0.413 174.599 174.900 0.188 0.000 1.349 208 G CA -0.256 44.925 45.100 0.135 0.000 1.037 208 G HN 0.572 nan 8.290 nan 0.000 0.508 209 Q N -0.664 119.216 119.800 0.133 0.000 2.296 209 Q HA 0.489 4.838 4.340 0.014 0.000 0.263 209 Q C -0.685 175.349 176.000 0.056 0.000 1.026 209 Q CA 0.347 56.239 55.803 0.147 0.000 0.912 209 Q CB 0.172 28.966 28.738 0.095 0.000 1.198 209 Q HN 0.336 nan 8.270 nan 0.000 0.407 210 L N 1.939 123.138 121.223 -0.039 0.000 2.359 210 L HA 0.574 4.923 4.340 0.014 0.000 0.256 210 L C -0.123 176.459 176.870 -0.479 0.000 1.026 210 L CA -1.284 53.333 54.840 -0.372 0.000 0.828 210 L CB 2.185 43.867 42.059 -0.629 0.000 1.406 210 L HN 0.754 nan 8.230 nan 0.000 0.413 211 S N -0.393 115.106 115.700 -0.335 0.000 2.576 211 S HA -0.008 4.471 4.470 0.014 0.000 0.272 211 S C 0.627 175.099 174.600 -0.214 0.000 1.352 211 S CA -0.153 57.933 58.200 -0.191 0.000 1.021 211 S CB 1.257 64.389 63.200 -0.113 0.000 0.887 211 S HN 0.690 nan 8.310 nan 0.000 0.542 212 Q N 2.421 122.238 119.800 0.028 0.000 2.096 212 Q HA -0.003 4.346 4.340 0.014 0.000 0.204 212 Q C 2.129 178.184 176.000 0.091 0.000 0.982 212 Q CA 2.357 58.263 55.803 0.171 0.000 0.850 212 Q CB -1.338 27.494 28.738 0.156 0.000 0.901 212 Q HN 0.985 nan 8.270 nan 0.000 0.422 213 G N 0.003 108.813 108.800 0.016 0.000 2.469 213 G HA2 -0.264 3.705 3.960 0.014 0.000 0.219 213 G HA3 -0.264 3.705 3.960 0.014 0.000 0.219 213 G C 1.494 176.383 174.900 -0.019 0.000 1.150 213 G CA 1.376 46.478 45.100 0.003 0.000 0.763 213 G HN 0.562 nan 8.290 nan 0.000 0.561 214 A N 0.080 122.842 122.820 -0.097 0.000 1.877 214 A HA 0.018 4.346 4.320 0.014 0.000 0.216 214 A C 2.258 179.806 177.584 -0.060 0.000 1.186 214 A CA 1.683 53.639 52.037 -0.135 0.000 0.620 214 A CB -0.643 18.205 19.000 -0.253 0.000 0.822 214 A HN 0.376 nan 8.150 nan 0.000 0.443 215 Y N 0.800 121.125 120.300 0.042 0.000 2.181 215 Y HA -0.149 4.413 4.550 0.019 0.000 0.288 215 Y C 3.038 178.957 175.900 0.031 0.000 1.146 215 Y CA 0.975 59.107 58.100 0.053 0.000 1.164 215 Y CB -1.013 37.508 38.460 0.102 0.000 0.982 215 Y HN 0.262 nan 8.280 nan 0.000 0.515 216 S N -0.625 115.186 115.700 0.185 0.000 2.383 216 S HA -0.194 4.285 4.470 0.014 0.000 0.229 216 S C 2.297 176.930 174.600 0.054 0.000 1.030 216 S CA 1.444 59.709 58.200 0.108 0.000 1.002 216 S CB -0.453 62.797 63.200 0.084 0.000 0.829 216 S HN 0.411 nan 8.310 nan 0.000 0.467 217 S N 1.441 117.159 115.700 0.030 0.000 2.355 217 S HA 0.043 4.521 4.470 0.014 0.000 0.222 217 S C 1.806 176.387 174.600 -0.031 0.000 1.031 217 S CA 0.934 59.131 58.200 -0.005 0.000 0.993 217 S CB -0.371 62.818 63.200 -0.019 0.000 0.859 217 S HN 0.413 nan 8.310 nan 0.000 0.453 218 I N 2.046 122.589 120.570 -0.045 0.000 2.208 218 I HA -0.203 3.975 4.170 0.014 0.000 0.245 218 I C 2.181 178.195 176.117 -0.172 0.000 1.097 218 I CA 1.209 62.417 61.300 -0.152 0.000 1.363 218 I CB -0.504 37.352 38.000 -0.240 0.000 1.051 218 I HN 0.368 nan 8.210 nan 0.000 0.413 219 I N -1.548 118.983 120.570 -0.066 0.000 2.756 219 I HA -0.110 4.068 4.170 0.014 0.000 0.262 219 I C 1.682 177.792 176.117 -0.011 0.000 1.225 219 I CA 1.298 62.587 61.300 -0.018 0.000 1.472 219 I CB -0.374 37.666 38.000 0.066 0.000 1.094 219 I HN 0.103 nan 8.210 nan 0.000 0.454 220 E N 1.237 121.427 120.200 -0.018 0.000 2.474 220 E HA 0.106 4.465 4.350 0.014 0.000 0.194 220 E C 0.405 176.989 176.600 -0.025 0.000 1.041 220 E CA 0.084 56.477 56.400 -0.011 0.000 0.874 220 E CB -0.110 29.589 29.700 -0.003 0.000 0.914 220 E HN 0.539 nan 8.360 nan 0.000 0.498 221 E N 2.014 122.183 120.200 -0.051 0.000 2.417 221 E HA -0.012 4.346 4.350 0.014 0.000 0.261 221 E C -1.753 174.823 176.600 -0.039 0.000 1.000 221 E CA -1.740 54.626 56.400 -0.055 0.000 0.919 221 E CB 1.252 30.896 29.700 -0.093 0.000 0.955 221 E HN -0.143 nan 8.360 nan 0.000 0.455 222 P HA -0.216 nan 4.420 nan 0.000 0.216 222 P C 1.446 178.740 177.300 -0.010 0.000 1.153 222 P CA 1.914 65.006 63.100 -0.014 0.000 0.858 222 P CB 0.129 31.822 31.700 -0.012 0.000 0.789 223 S N -1.270 114.421 115.700 -0.015 0.000 2.356 223 S HA -0.127 4.351 4.470 0.014 0.000 0.223 223 S C 2.027 176.632 174.600 0.008 0.000 1.032 223 S CA 1.577 59.774 58.200 -0.004 0.000 1.005 223 S CB -1.704 61.492 63.200 -0.007 0.000 0.867 223 S HN -0.044 nan 8.310 nan 0.000 0.449 224 V N 2.608 122.513 119.914 -0.016 0.000 2.295 224 V HA -0.157 3.971 4.120 0.014 0.000 0.246 224 V C 2.793 178.909 176.094 0.037 0.000 1.049 224 V CA 2.212 64.515 62.300 0.004 0.000 1.024 224 V CB -0.847 30.892 31.823 -0.140 0.000 0.648 224 V HN 0.555 nan 8.190 nan 0.000 0.447 225 K N -0.148 120.258 120.400 0.011 0.000 2.113 225 K HA -0.275 4.053 4.320 0.014 0.000 0.208 225 K C 2.242 178.858 176.600 0.027 0.000 1.047 225 K CA 1.993 58.293 56.287 0.022 0.000 0.928 225 K CB -0.142 32.363 32.500 0.008 0.000 0.716 225 K HN 0.575 nan 8.250 nan 0.000 0.446 226 E N -0.045 120.168 120.200 0.023 0.000 2.072 226 E HA -0.152 4.206 4.350 0.014 0.000 0.191 226 E C 1.809 178.427 176.600 0.031 0.000 0.985 226 E CA 1.176 57.589 56.400 0.021 0.000 0.801 226 E CB 0.202 29.910 29.700 0.014 0.000 0.750 226 E HN 0.141 nan 8.360 nan 0.000 0.452 227 V N 1.360 121.303 119.914 0.048 0.000 2.358 227 V HA -0.251 3.877 4.120 0.014 0.000 0.246 227 V C 2.440 178.569 176.094 0.059 0.000 1.047 227 V CA 1.297 63.634 62.300 0.061 0.000 1.035 227 V CB -0.430 31.448 31.823 0.091 0.000 0.658 227 V HN 0.311 nan 8.190 nan 0.000 0.452 228 L N 0.199 121.461 121.223 0.066 0.000 2.046 228 L HA -0.165 4.184 4.340 0.014 0.000 0.208 228 L C 2.456 179.349 176.870 0.038 0.000 1.077 228 L CA 1.454 56.329 54.840 0.058 0.000 0.747 228 L CB -0.763 41.338 42.059 0.069 0.000 0.896 228 L HN 0.364 nan 8.230 nan 0.000 0.432 229 N N -0.564 118.154 118.700 0.031 0.000 2.166 229 N HA -0.141 4.607 4.740 0.014 0.000 0.186 229 N C 1.842 177.360 175.510 0.015 0.000 1.019 229 N CA 1.704 54.766 53.050 0.020 0.000 0.856 229 N CB -0.515 37.982 38.487 0.016 0.000 0.993 229 N HN 0.244 nan 8.380 nan 0.000 0.426 230 T N 1.365 115.929 114.554 0.017 0.000 2.737 230 T HA 0.026 4.384 4.350 0.014 0.000 0.265 230 T C 2.069 176.774 174.700 0.009 0.000 1.038 230 T CA 0.675 62.781 62.100 0.011 0.000 1.144 230 T CB -0.215 68.663 68.868 0.016 0.000 0.866 230 T HN 0.166 nan 8.240 nan 0.000 0.434 231 I N 0.845 121.427 120.570 0.019 0.000 2.208 231 I HA -0.189 3.989 4.170 0.014 0.000 0.245 231 I C 2.517 178.636 176.117 0.003 0.000 1.097 231 I CA 1.176 62.484 61.300 0.014 0.000 1.363 231 I CB -0.256 37.758 38.000 0.023 0.000 1.051 231 I HN 0.107 nan 8.210 nan 0.000 0.413 232 K N 0.795 121.199 120.400 0.007 0.000 2.209 232 K HA -0.085 4.244 4.320 0.014 0.000 0.204 232 K C 1.716 178.313 176.600 -0.005 0.000 1.048 232 K CA 1.254 57.542 56.287 0.002 0.000 0.940 232 K CB -0.076 32.430 32.500 0.009 0.000 0.729 232 K HN 0.115 nan 8.250 nan 0.000 0.451 233 S N 0.366 116.063 115.700 -0.006 0.000 2.605 233 S HA 0.306 4.784 4.470 0.014 0.000 0.217 233 S C -0.005 174.584 174.600 -0.018 0.000 0.958 233 S CA 0.049 58.242 58.200 -0.011 0.000 0.919 233 S CB 0.156 63.349 63.200 -0.011 0.000 0.780 233 S HN 0.431 nan 8.310 nan 0.000 0.507 234 A N 2.057 124.865 122.820 -0.019 0.000 2.567 234 A HA 0.197 4.526 4.320 0.014 0.000 0.240 234 A C 1.383 178.954 177.584 -0.022 0.000 1.053 234 A CA 0.351 52.373 52.037 -0.025 0.000 0.755 234 A CB 0.107 19.093 19.000 -0.023 0.000 0.978 234 A HN 0.476 nan 8.150 nan 0.000 0.507 235 S N 2.249 117.934 115.700 -0.025 0.000 2.486 235 S HA 0.262 4.740 4.470 0.014 0.000 0.220 235 S C 0.554 175.161 174.600 0.012 0.000 1.011 235 S CA 0.625 58.820 58.200 -0.008 0.000 0.921 235 S CB -0.091 63.102 63.200 -0.013 0.000 0.785 235 S HN 0.815 nan 8.310 nan 0.000 0.517 236 M N 0.990 120.597 119.600 0.013 0.000 2.501 236 M HA 0.654 5.143 4.480 0.014 0.000 0.293 236 M C -2.460 173.861 176.300 0.034 0.000 1.192 236 M CA -1.160 54.164 55.300 0.041 0.000 0.886 236 M CB 2.298 34.952 32.600 0.090 0.000 1.710 236 M HN 0.258 nan 8.290 nan 0.000 0.457 237 L N 4.538 125.791 121.223 0.050 0.000 2.410 237 L HA 0.771 5.119 4.340 0.014 0.000 0.270 237 L C -1.969 174.967 176.870 0.111 0.000 0.983 237 L CA -0.428 54.450 54.840 0.064 0.000 0.822 237 L CB 2.214 44.283 42.059 0.017 0.000 1.285 237 L HN 0.497 nan 8.230 nan 0.000 0.409 238 V N 5.117 125.104 119.914 0.122 0.000 2.407 238 V HA 0.587 4.716 4.120 0.014 0.000 0.291 238 V C -0.845 175.333 176.094 0.140 0.000 1.018 238 V CA -0.409 61.948 62.300 0.095 0.000 0.842 238 V CB 1.087 32.964 31.823 0.090 0.000 0.996 238 V HN 1.034 nan 8.190 nan 0.000 0.426 239 H N 2.004 121.116 119.070 0.071 0.000 2.928 239 H HA 0.880 5.442 4.556 0.009 0.000 0.371 239 H C 0.021 175.376 175.328 0.045 0.000 1.186 239 H CA -0.307 55.792 56.048 0.085 0.000 1.134 239 H CB 1.802 31.669 29.762 0.176 0.000 1.824 239 H HN 0.673 nan 8.280 nan 0.000 0.554 240 G N 0.524 109.421 108.800 0.160 0.000 2.557 240 G HA2 0.559 4.527 3.960 0.014 0.000 0.292 240 G HA3 0.559 4.527 3.960 0.014 0.000 0.292 240 G C -0.801 174.145 174.900 0.077 0.000 1.237 240 G CA -0.968 44.166 45.100 0.056 0.000 0.978 240 G HN 0.674 nan 8.290 nan 0.000 0.498 241 I N -0.355 120.198 120.570 -0.028 0.000 2.656 241 I HA 0.541 4.720 4.170 0.014 0.000 0.292 241 I C 0.273 176.351 176.117 -0.066 0.000 1.144 241 I CA -0.740 60.495 61.300 -0.109 0.000 1.038 241 I CB 2.521 40.424 38.000 -0.161 0.000 1.244 241 I HN 0.701 nan 8.210 nan 0.000 0.420 242 G N 3.386 112.142 108.800 -0.074 0.000 2.569 242 G HA2 0.549 4.518 3.960 0.014 0.000 0.300 242 G HA3 0.549 4.518 3.960 0.014 0.000 0.300 242 G C -1.142 173.759 174.900 0.001 0.000 1.269 242 G CA -0.529 44.554 45.100 -0.029 0.000 0.959 242 G HN 0.575 nan 8.290 nan 0.000 0.478 243 E N 0.156 120.372 120.200 0.027 0.000 2.384 243 E HA 0.289 4.648 4.350 0.014 0.000 0.266 243 E C 1.285 177.944 176.600 0.099 0.000 1.012 243 E CA 0.170 56.603 56.400 0.056 0.000 0.901 243 E CB 1.654 31.381 29.700 0.045 0.000 0.967 243 E HN 0.492 nan 8.360 nan 0.000 0.435 244 A N 4.982 127.891 122.820 0.149 0.000 1.865 244 A HA -0.236 4.093 4.320 0.014 0.000 0.217 244 A C 1.760 179.469 177.584 0.207 0.000 1.191 244 A CA 1.361 53.565 52.037 0.278 0.000 0.623 244 A CB -0.166 19.005 19.000 0.286 0.000 0.826 244 A HN 0.443 nan 8.150 nan 0.000 0.444 245 K N -0.327 120.133 120.400 0.101 0.000 2.057 245 K HA -0.095 4.234 4.320 0.014 0.000 0.207 245 K C 2.024 178.659 176.600 0.059 0.000 1.049 245 K CA 1.803 58.120 56.287 0.050 0.000 0.931 245 K CB -1.487 31.028 32.500 0.025 0.000 0.714 245 K HN 0.511 nan 8.250 nan 0.000 0.440 246 T N 1.993 116.584 114.554 0.063 0.000 2.720 246 T HA -0.104 4.254 4.350 0.014 0.000 0.268 246 T C 1.915 176.656 174.700 0.067 0.000 1.037 246 T CA 1.334 63.464 62.100 0.050 0.000 1.144 246 T CB -0.042 68.849 68.868 0.038 0.000 0.864 246 T HN 0.048 nan 8.240 nan 0.000 0.444 247 M N 0.947 120.613 119.600 0.109 0.000 2.156 247 M HA 0.194 4.682 4.480 0.014 0.000 0.264 247 M C 2.838 179.247 176.300 0.181 0.000 1.067 247 M CA 1.040 56.419 55.300 0.131 0.000 1.131 247 M CB -1.554 31.117 32.600 0.118 0.000 1.368 247 M HN 0.299 nan 8.290 nan 0.000 0.416 248 A N 0.070 123.018 122.820 0.214 0.000 1.972 248 A HA -0.186 4.142 4.320 0.014 0.000 0.219 248 A C 2.123 179.733 177.584 0.043 0.000 1.169 248 A CA 1.419 53.515 52.037 0.098 0.000 0.635 248 A CB -0.563 18.381 19.000 -0.093 0.000 0.810 248 A HN 0.641 nan 8.150 nan 0.000 0.446 249 Q N -1.279 118.543 119.800 0.038 0.000 2.163 249 Q HA -0.045 4.304 4.340 0.014 0.000 0.198 249 Q C 2.326 178.341 176.000 0.026 0.000 0.954 249 Q CA 0.984 56.799 55.803 0.019 0.000 0.851 249 Q CB -0.130 28.615 28.738 0.012 0.000 0.928 249 Q HN 0.688 nan 8.270 nan 0.000 0.459 250 R N 1.096 121.618 120.500 0.037 0.000 2.092 250 R HA -0.041 4.308 4.340 0.014 0.000 0.231 250 R C 0.526 176.844 176.300 0.030 0.000 1.119 250 R CA 0.612 56.729 56.100 0.029 0.000 0.970 250 R CB 0.263 30.580 30.300 0.029 0.000 0.864 250 R HN 0.066 nan 8.270 nan 0.000 0.440 251 R N 0.463 120.990 120.500 0.046 0.000 2.649 251 R HA 0.040 4.388 4.340 0.014 0.000 0.270 251 R C 0.156 176.477 176.300 0.035 0.000 1.105 251 R CA -0.430 55.697 56.100 0.045 0.000 1.193 251 R CB 0.202 30.546 30.300 0.074 0.000 1.120 251 R HN -0.012 nan 8.270 nan 0.000 0.561 252 N N 0.807 119.525 118.700 0.030 0.000 3.178 252 N HA -0.002 4.747 4.740 0.014 0.000 0.300 252 N C -1.186 174.341 175.510 0.029 0.000 1.242 252 N CA 0.110 53.175 53.050 0.025 0.000 1.192 252 N CB 0.004 38.505 38.487 0.022 0.000 1.463 252 N HN 0.392 nan 8.380 nan 0.000 0.539 253 T N 2.626 117.193 114.554 0.022 0.000 2.794 253 T HA 0.258 4.616 4.350 0.014 0.000 0.296 253 T C -2.291 172.403 174.700 -0.010 0.000 0.949 253 T CA -0.961 61.147 62.100 0.013 0.000 1.101 253 T CB 0.974 69.833 68.868 -0.015 0.000 0.905 253 T HN 0.287 nan 8.240 nan 0.000 0.516 254 P HA 0.111 nan 4.420 nan 0.000 0.264 254 P C 0.981 178.250 177.300 -0.051 0.000 1.183 254 P CA -0.134 62.957 63.100 -0.015 0.000 0.763 254 P CB 0.474 32.173 31.700 -0.001 0.000 0.807 255 L N 1.963 123.161 121.223 -0.043 0.000 2.081 255 L HA -0.232 4.117 4.340 0.014 0.000 0.212 255 L C 2.128 178.953 176.870 -0.075 0.000 1.080 255 L CA 1.717 56.524 54.840 -0.055 0.000 0.754 255 L CB -0.561 41.476 42.059 -0.037 0.000 0.893 255 L HN 0.526 nan 8.230 nan 0.000 0.433 256 E N -0.129 120.030 120.200 -0.069 0.000 2.110 256 E HA -0.214 4.144 4.350 0.014 0.000 0.193 256 E C 1.633 178.148 176.600 -0.141 0.000 0.988 256 E CA 1.282 57.632 56.400 -0.083 0.000 0.804 256 E CB 0.007 29.672 29.700 -0.058 0.000 0.745 256 E HN 0.525 nan 8.360 nan 0.000 0.458 257 D N 0.439 120.733 120.400 -0.176 0.000 2.194 257 D HA -0.057 4.592 4.640 0.014 0.000 0.204 257 D C 2.093 178.160 176.300 -0.389 0.000 0.964 257 D CA 0.417 54.203 54.000 -0.356 0.000 0.846 257 D CB -0.077 40.523 40.800 -0.334 0.000 0.962 257 D HN 0.146 nan 8.370 nan 0.000 0.490 258 L N 0.781 121.858 121.223 -0.243 0.000 2.042 258 L HA -0.188 4.161 4.340 0.014 0.000 0.210 258 L C 2.518 179.273 176.870 -0.190 0.000 1.076 258 L CA 1.236 55.950 54.840 -0.209 0.000 0.749 258 L CB -0.270 41.713 42.059 -0.128 0.000 0.893 258 L HN -0.027 nan 8.230 nan 0.000 0.432 259 K N 0.504 120.810 120.400 -0.156 0.000 2.026 259 K HA -0.255 4.074 4.320 0.014 0.000 0.208 259 K C 2.254 178.768 176.600 -0.142 0.000 1.048 259 K CA 1.610 57.823 56.287 -0.123 0.000 0.929 259 K CB -0.021 32.423 32.500 -0.093 0.000 0.713 259 K HN 0.097 nan 8.250 nan 0.000 0.439 260 K N 0.843 121.130 120.400 -0.188 0.000 2.032 260 K HA -0.171 4.158 4.320 0.014 0.000 0.209 260 K C 2.038 178.513 176.600 -0.208 0.000 1.048 260 K CA 1.774 57.943 56.287 -0.196 0.000 0.927 260 K CB -0.169 32.173 32.500 -0.263 0.000 0.712 260 K HN 0.152 nan 8.250 nan 0.000 0.441 261 I N 1.039 121.423 120.570 -0.310 0.000 2.226 261 I HA -0.268 3.911 4.170 0.014 0.000 0.245 261 I C 2.183 178.204 176.117 -0.161 0.000 1.100 261 I CA 1.640 62.765 61.300 -0.291 0.000 1.374 261 I CB -0.332 37.382 38.000 -0.477 0.000 1.057 261 I HN 0.342 nan 8.210 nan 0.000 0.413 262 D N 0.760 121.075 120.400 -0.141 0.000 2.103 262 D HA -0.199 4.450 4.640 0.014 0.000 0.199 262 D C 1.766 178.030 176.300 -0.059 0.000 0.978 262 D CA 1.302 55.252 54.000 -0.084 0.000 0.829 262 D CB 0.018 40.772 40.800 -0.076 0.000 0.981 262 D HN 0.147 nan 8.370 nan 0.000 0.464 263 D N -0.357 120.003 120.400 -0.066 0.000 2.219 263 D HA -0.062 4.586 4.640 0.014 0.000 0.205 263 D C 0.998 177.279 176.300 -0.031 0.000 0.970 263 D CA 0.627 54.600 54.000 -0.045 0.000 0.851 263 D CB -0.204 40.566 40.800 -0.049 0.000 0.943 263 D HN 0.283 nan 8.370 nan 0.000 0.488 264 N N 1.141 119.820 118.700 -0.036 0.000 2.268 264 N HA -0.041 4.707 4.740 0.014 0.000 0.204 264 N C -0.551 174.963 175.510 0.006 0.000 1.124 264 N CA 0.152 53.194 53.050 -0.012 0.000 0.838 264 N CB 0.620 39.101 38.487 -0.010 0.000 0.994 264 N HN 0.023 nan 8.380 nan 0.000 0.489 265 D N 0.189 120.589 120.400 -0.001 0.000 2.723 265 D HA -0.165 4.484 4.640 0.014 0.000 0.236 265 D C 0.041 176.367 176.300 0.043 0.000 1.138 265 D CA 0.545 54.555 54.000 0.017 0.000 0.676 265 D CB -1.500 39.312 40.800 0.021 0.000 1.069 265 D HN 0.347 nan 8.370 nan 0.000 0.430 266 A N 0.143 122.990 122.820 0.045 0.000 2.498 266 A HA 0.377 4.706 4.320 0.014 0.000 0.239 266 A C 1.587 179.238 177.584 0.112 0.000 1.068 266 A CA 0.495 52.596 52.037 0.106 0.000 0.766 266 A CB 0.708 19.776 19.000 0.114 0.000 1.003 266 A HN 0.698 nan 8.150 nan 0.000 0.497 267 V N -0.720 119.282 119.914 0.147 0.000 3.497 267 V HA 0.390 4.518 4.120 0.014 0.000 0.272 267 V C 0.550 176.725 176.094 0.135 0.000 1.474 267 V CA 1.034 63.405 62.300 0.118 0.000 1.025 267 V CB -0.273 31.603 31.823 0.088 0.000 0.820 267 V HN 0.978 nan 8.190 nan 0.000 0.437 268 T N 0.250 114.919 114.554 0.191 0.000 2.864 268 T HA 0.593 4.951 4.350 0.014 0.000 0.299 268 T C -2.006 172.823 174.700 0.216 0.000 1.166 268 T CA -0.248 61.949 62.100 0.162 0.000 1.007 268 T CB 2.309 71.243 68.868 0.110 0.000 1.219 268 T HN 0.480 nan 8.240 nan 0.000 0.506 269 E N 0.768 120.998 120.200 0.050 0.000 2.321 269 E HA 0.664 5.022 4.350 0.014 0.000 0.278 269 E C -1.932 174.531 176.600 -0.230 0.000 0.902 269 E CA -0.703 55.611 56.400 -0.143 0.000 0.758 269 E CB 1.930 31.409 29.700 -0.369 0.000 1.213 269 E HN 0.910 nan 8.360 nan 0.000 0.426 270 A N 3.139 125.759 122.820 -0.334 0.000 2.488 270 A HA 0.547 4.875 4.320 0.014 0.000 0.295 270 A C -0.625 176.376 177.584 -0.972 0.000 1.045 270 A CA -0.385 51.253 52.037 -0.665 0.000 0.703 270 A CB -0.034 18.284 19.000 -1.135 0.000 1.271 270 A HN 1.045 nan 8.150 nan 0.000 0.400 271 F N 0.400 120.301 119.950 -0.081 0.000 2.970 271 F HA -0.110 4.423 4.527 0.009 0.000 0.251 271 F C 1.148 176.967 175.800 0.031 0.000 0.993 271 F CA 0.690 58.676 58.000 -0.024 0.000 0.869 271 F CB -1.689 37.286 39.000 -0.042 0.000 0.762 271 F HN 2.366 nan 8.300 nan 0.000 0.817 272 G N -1.426 107.299 108.800 -0.125 0.000 2.141 272 G HA2 -0.290 3.679 3.960 0.014 0.000 0.242 272 G HA3 -0.290 3.679 3.960 0.014 0.000 0.242 272 G C -0.343 174.277 174.900 -0.467 0.000 0.982 272 G CA 0.078 45.037 45.100 -0.235 0.000 0.662 272 G HN 0.969 nan 8.290 nan 0.000 0.527 273 Y N -0.857 119.138 120.300 -0.508 0.000 2.391 273 Y HA 0.648 5.205 4.550 0.011 0.000 0.341 273 Y C -0.024 175.394 175.900 -0.803 0.000 0.965 273 Y CA -1.214 56.505 58.100 -0.634 0.000 1.067 273 Y CB 1.511 39.489 38.460 -0.803 0.000 1.199 273 Y HN 0.137 nan 8.280 nan 0.000 0.450 274 Y N 3.056 123.133 120.300 -0.371 0.000 2.330 274 Y HA 0.558 5.118 4.550 0.017 0.000 0.336 274 Y C -0.834 174.873 175.900 -0.321 0.000 1.036 274 Y CA -0.902 57.086 58.100 -0.186 0.000 1.125 274 Y CB 0.988 39.434 38.460 -0.023 0.000 1.194 274 Y HN 0.397 nan 8.280 nan 0.000 0.469 275 F N 1.839 121.887 119.950 0.163 0.000 2.561 275 F HA 0.403 4.936 4.527 0.011 0.000 0.321 275 F C 0.119 175.973 175.800 0.090 0.000 1.065 275 F CA -1.307 56.755 58.000 0.105 0.000 0.934 275 F CB 1.254 40.288 39.000 0.055 0.000 1.215 275 F HN 0.532 nan 8.300 nan 0.000 0.471 276 N N 0.986 119.837 118.700 0.251 0.000 2.374 276 N HA 0.352 5.100 4.740 0.014 0.000 0.284 276 N C 0.689 176.275 175.510 0.125 0.000 1.280 276 N CA -0.095 53.046 53.050 0.151 0.000 0.963 276 N CB 0.020 38.568 38.487 0.102 0.000 1.141 276 N HN 0.648 nan 8.380 nan 0.000 0.565 277 A N -1.206 121.662 122.820 0.081 0.000 2.067 277 A HA -0.093 4.236 4.320 0.014 0.000 0.219 277 A C 0.880 178.488 177.584 0.040 0.000 1.158 277 A CA 1.257 53.328 52.037 0.057 0.000 0.661 277 A CB -0.579 18.447 19.000 0.044 0.000 0.801 277 A HN 0.675 nan 8.150 nan 0.000 0.452 278 D N -0.898 119.528 120.400 0.043 0.000 2.328 278 D HA 0.266 4.914 4.640 0.014 0.000 0.226 278 D C 1.304 177.611 176.300 0.011 0.000 1.066 278 D CA 0.947 54.962 54.000 0.025 0.000 0.861 278 D CB -0.084 40.732 40.800 0.028 0.000 0.912 278 D HN 0.532 nan 8.370 nan 0.000 0.521 279 G N 1.366 110.179 108.800 0.021 0.000 2.160 279 G HA2 -0.309 3.660 3.960 0.014 0.000 0.251 279 G HA3 -0.309 3.660 3.960 0.014 0.000 0.251 279 G C 0.006 174.983 174.900 0.129 0.000 1.008 279 G CA -0.041 45.036 45.100 -0.038 0.000 0.724 279 G HN 0.372 nan 8.290 nan 0.000 0.514 280 E N -0.424 119.893 120.200 0.195 0.000 2.249 280 E HA 0.483 4.841 4.350 0.014 0.000 0.280 280 E C 0.517 177.265 176.600 0.247 0.000 1.016 280 E CA -0.920 55.601 56.400 0.202 0.000 0.830 280 E CB 2.098 31.863 29.700 0.107 0.000 1.081 280 E HN 0.076 nan 8.360 nan 0.000 0.395 281 V N 3.554 123.558 119.914 0.150 0.000 2.529 281 V HA -0.059 4.069 4.120 0.014 0.000 0.292 281 V C 1.106 177.205 176.094 0.008 0.000 1.028 281 V CA 0.426 62.679 62.300 -0.078 0.000 1.074 281 V CB 0.815 32.604 31.823 -0.056 0.000 0.958 281 V HN 0.695 nan 8.190 nan 0.000 0.481 282 V N 1.532 121.451 119.914 0.008 0.000 3.612 282 V HA 0.434 4.563 4.120 0.014 0.000 0.268 282 V C 0.286 176.445 176.094 0.108 0.000 1.365 282 V CA 0.474 62.809 62.300 0.058 0.000 1.044 282 V CB -0.188 31.673 31.823 0.064 0.000 0.820 282 V HN 0.907 nan 8.190 nan 0.000 0.444 283 H N 0.593 119.649 119.070 -0.023 0.000 3.085 283 H HA 0.620 5.185 4.556 0.015 0.000 0.356 283 H C -1.288 174.030 175.328 -0.017 0.000 1.178 283 H CA -0.644 55.390 56.048 -0.023 0.000 1.214 283 H CB 1.929 31.649 29.762 -0.070 0.000 1.881 283 H HN 0.254 nan 8.280 nan 0.000 0.538 284 K N 4.553 124.519 120.400 -0.723 0.000 2.292 284 K HA 0.511 4.840 4.320 0.014 0.000 0.257 284 K C -1.010 175.122 176.600 -0.780 0.000 0.940 284 K CA -0.865 54.974 56.287 -0.746 0.000 0.811 284 K CB 1.570 33.673 32.500 -0.662 0.000 1.120 284 K HN 0.396 nan 8.250 nan 0.000 0.428 285 V N 3.912 123.533 119.914 -0.488 0.000 2.740 285 V HA -0.039 4.090 4.120 0.014 0.000 0.303 285 V C 0.629 176.628 176.094 -0.158 0.000 1.054 285 V CA -0.176 61.995 62.300 -0.214 0.000 1.106 285 V CB 0.594 32.364 31.823 -0.088 0.000 0.957 285 V HN 0.806 nan 8.190 nan 0.000 0.486 286 H N 3.669 122.642 119.070 -0.161 0.000 3.191 286 H HA 0.218 4.786 4.556 0.020 0.000 0.261 286 H C -0.068 175.167 175.328 -0.155 0.000 1.013 286 H CA -0.028 55.939 56.048 -0.134 0.000 1.457 286 H CB 0.150 29.867 29.762 -0.075 0.000 1.535 286 H HN 0.783 nan 8.280 nan 0.000 0.518 287 S N 3.541 119.166 115.700 -0.126 0.000 2.671 287 S HA 0.394 4.872 4.470 0.014 0.000 0.277 287 S C -0.558 173.951 174.600 -0.152 0.000 1.165 287 S CA -0.651 57.425 58.200 -0.207 0.000 0.822 287 S CB 1.832 64.945 63.200 -0.146 0.000 1.150 287 S HN 0.543 nan 8.310 nan 0.000 0.479 288 V N -1.598 118.230 119.914 -0.143 0.000 3.019 288 V HA 1.070 5.199 4.120 0.014 0.000 0.317 288 V C 0.534 176.615 176.094 -0.022 0.000 1.094 288 V CA 0.349 62.623 62.300 -0.043 0.000 1.000 288 V CB 0.541 32.377 31.823 0.022 0.000 1.060 288 V HN 1.864 nan 8.190 nan 0.000 0.443 289 G N 1.477 110.290 108.800 0.023 0.000 2.445 289 G HA2 -0.128 3.840 3.960 0.014 0.000 0.212 289 G HA3 -0.128 3.840 3.960 0.014 0.000 0.212 289 G C -0.231 174.694 174.900 0.042 0.000 1.217 289 G CA -0.165 44.952 45.100 0.028 0.000 1.002 289 G HN 1.384 nan 8.290 nan 0.000 0.574 290 M N 1.364 120.985 119.600 0.035 0.000 2.248 290 M HA 0.312 4.801 4.480 0.014 0.000 0.345 290 M C 0.456 176.826 176.300 0.117 0.000 1.243 290 M CA 0.685 56.004 55.300 0.030 0.000 1.090 290 M CB 0.132 32.706 32.600 -0.045 0.000 1.683 290 M HN 0.586 nan 8.290 nan 0.000 0.450 291 Q N 2.605 122.474 119.800 0.115 0.000 2.297 291 Q HA 0.211 4.559 4.340 0.014 0.000 0.268 291 Q C 0.431 176.492 176.000 0.102 0.000 1.045 291 Q CA -0.803 55.139 55.803 0.232 0.000 0.861 291 Q CB 1.898 30.742 28.738 0.177 0.000 1.344 291 Q HN 0.781 nan 8.270 nan 0.000 0.452 292 L N 1.588 122.812 121.223 0.002 0.000 2.079 292 L HA -0.211 4.137 4.340 0.014 0.000 0.210 292 L C 1.232 178.063 176.870 -0.065 0.000 1.081 292 L CA 2.118 56.845 54.840 -0.189 0.000 0.752 292 L CB -0.339 41.400 42.059 -0.532 0.000 0.896 292 L HN 0.675 nan 8.230 nan 0.000 0.433 293 D N -0.249 120.141 120.400 -0.016 0.000 2.263 293 D HA -0.161 4.488 4.640 0.014 0.000 0.208 293 D C 1.574 177.867 176.300 -0.011 0.000 0.971 293 D CA 1.130 55.130 54.000 -0.001 0.000 0.867 293 D CB -0.143 40.669 40.800 0.021 0.000 0.929 293 D HN 0.474 nan 8.370 nan 0.000 0.492 294 D N 0.327 120.715 120.400 -0.020 0.000 2.277 294 D HA -0.057 4.592 4.640 0.014 0.000 0.208 294 D C 2.287 178.554 176.300 -0.056 0.000 0.962 294 D CA 0.125 54.106 54.000 -0.031 0.000 0.865 294 D CB -0.126 40.656 40.800 -0.030 0.000 0.939 294 D HN 0.447 nan 8.370 nan 0.000 0.510 295 I N -0.620 119.898 120.570 -0.086 0.000 2.493 295 I HA -0.191 3.987 4.170 0.014 0.000 0.254 295 I C 1.120 177.215 176.117 -0.037 0.000 1.160 295 I CA 1.204 62.447 61.300 -0.095 0.000 1.445 295 I CB -0.214 37.701 38.000 -0.142 0.000 1.086 295 I HN -0.290 nan 8.210 nan 0.000 0.433 296 D N 2.789 123.177 120.400 -0.021 0.000 2.123 296 D HA -0.193 4.455 4.640 0.014 0.000 0.196 296 D C 2.246 178.542 176.300 -0.006 0.000 0.992 296 D CA 1.856 55.852 54.000 -0.006 0.000 0.833 296 D CB -0.275 40.523 40.800 -0.003 0.000 0.954 296 D HN 0.591 nan 8.370 nan 0.000 0.455 297 A N 0.337 123.150 122.820 -0.011 0.000 2.206 297 A HA 0.080 4.408 4.320 0.014 0.000 0.211 297 A C 1.194 178.773 177.584 -0.009 0.000 1.158 297 A CA -0.045 51.987 52.037 -0.008 0.000 0.761 297 A CB -0.415 18.580 19.000 -0.008 0.000 0.801 297 A HN 0.172 nan 8.150 nan 0.000 0.473 298 I N 0.415 120.977 120.570 -0.013 0.000 2.301 298 I HA 0.164 4.343 4.170 0.014 0.000 0.292 298 I C -1.684 174.436 176.117 0.005 0.000 1.046 298 I CA -1.876 59.419 61.300 -0.009 0.000 1.282 298 I CB 1.528 39.515 38.000 -0.021 0.000 1.409 298 I HN 0.013 nan 8.210 nan 0.000 0.484 299 P HA -0.103 nan 4.420 nan 0.000 0.215 299 P C -0.271 177.039 177.300 0.018 0.000 1.153 299 P CA 1.424 64.531 63.100 0.012 0.000 0.853 299 P CB 0.231 31.938 31.700 0.013 0.000 0.788 300 D N -0.281 120.133 120.400 0.024 0.000 2.481 300 D HA 0.373 5.022 4.640 0.014 0.000 0.246 300 D C -0.240 176.084 176.300 0.041 0.000 1.109 300 D CA -0.233 53.783 54.000 0.026 0.000 0.845 300 D CB 1.793 42.605 40.800 0.021 0.000 1.160 300 D HN 0.021 nan 8.370 nan 0.000 0.534 301 I N 2.613 123.218 120.570 0.058 0.000 2.465 301 I HA 0.436 4.615 4.170 0.014 0.000 0.291 301 I C -0.286 175.881 176.117 0.083 0.000 1.014 301 I CA -0.678 60.682 61.300 0.100 0.000 1.093 301 I CB 2.192 40.288 38.000 0.160 0.000 1.267 301 I HN 0.131 nan 8.210 nan 0.000 0.431 302 I N 5.424 126.022 120.570 0.047 0.000 2.439 302 I HA 0.545 4.724 4.170 0.014 0.000 0.285 302 I C -0.104 175.923 176.117 -0.151 0.000 1.021 302 I CA -0.488 60.797 61.300 -0.024 0.000 1.091 302 I CB 1.859 39.842 38.000 -0.029 0.000 1.242 302 I HN 0.613 nan 8.210 nan 0.000 0.439 303 A N 6.501 129.203 122.820 -0.197 0.000 2.301 303 A HA 0.820 5.148 4.320 0.014 0.000 0.312 303 A C -0.574 176.909 177.584 -0.168 0.000 1.182 303 A CA -0.435 51.348 52.037 -0.424 0.000 0.826 303 A CB 1.054 19.959 19.000 -0.157 0.000 1.134 303 A HN 0.454 nan 8.150 nan 0.000 0.501 304 V N 1.328 121.147 119.914 -0.158 0.000 2.447 304 V HA 0.755 4.883 4.120 0.014 0.000 0.292 304 V C 0.027 176.094 176.094 -0.045 0.000 1.021 304 V CA 0.168 62.425 62.300 -0.070 0.000 0.850 304 V CB 0.703 32.494 31.823 -0.054 0.000 1.005 304 V HN 1.526 nan 8.190 nan 0.000 0.426 305 A N 3.395 126.204 122.820 -0.019 0.000 2.565 305 A HA 0.967 5.295 4.320 0.014 0.000 0.298 305 A C -0.325 177.259 177.584 0.001 0.000 1.062 305 A CA 0.141 52.174 52.037 -0.007 0.000 0.723 305 A CB 1.762 20.764 19.000 0.004 0.000 1.282 305 A HN 1.401 nan 8.150 nan 0.000 0.400 306 G N -0.516 108.278 108.800 -0.010 0.000 2.682 306 G HA2 0.967 4.935 3.960 0.014 0.000 0.303 306 G HA3 0.967 4.935 3.960 0.014 0.000 0.303 306 G C 0.146 175.031 174.900 -0.025 0.000 1.341 306 G CA 0.029 45.118 45.100 -0.017 0.000 0.784 306 G HN 2.678 nan 8.290 nan 0.000 0.497 307 G N -1.377 107.402 108.800 -0.036 0.000 2.907 307 G HA2 0.287 4.256 3.960 0.014 0.000 0.686 307 G HA3 0.287 4.256 3.960 0.014 0.000 0.686 307 G C 0.989 175.875 174.900 -0.024 0.000 1.115 307 G CA 0.469 45.544 45.100 -0.041 0.000 0.760 307 G HN 1.973 nan 8.290 nan 0.000 0.620 308 S N 0.348 116.032 115.700 -0.027 0.000 2.402 308 S HA -0.212 4.266 4.470 0.014 0.000 0.233 308 S C 2.736 177.333 174.600 -0.005 0.000 1.030 308 S CA 2.386 60.577 58.200 -0.015 0.000 1.003 308 S CB -0.475 62.714 63.200 -0.017 0.000 0.813 308 S HN 2.325 nan 8.310 nan 0.000 0.477 309 S N 1.880 117.575 115.700 -0.007 0.000 2.447 309 S HA 0.028 4.506 4.470 0.014 0.000 0.233 309 S C 1.516 176.121 174.600 0.009 0.000 1.006 309 S CA 0.605 58.805 58.200 0.000 0.000 0.957 309 S CB -0.396 62.801 63.200 -0.003 0.000 0.773 309 S HN 0.578 nan 8.310 nan 0.000 0.507 310 K N 0.728 121.133 120.400 0.009 0.000 2.404 310 K HA 0.400 4.729 4.320 0.014 0.000 0.194 310 K C 2.103 178.723 176.600 0.033 0.000 1.023 310 K CA 0.400 56.699 56.287 0.019 0.000 1.094 310 K CB -0.059 32.449 32.500 0.015 0.000 0.841 310 K HN 0.448 nan 8.250 nan 0.000 0.523 311 A N 2.154 124.991 122.820 0.028 0.000 1.873 311 A HA -0.245 4.083 4.320 0.014 0.000 0.218 311 A C 1.900 179.513 177.584 0.049 0.000 1.193 311 A CA 1.588 53.647 52.037 0.037 0.000 0.629 311 A CB -0.309 18.706 19.000 0.024 0.000 0.826 311 A HN 0.314 nan 8.150 nan 0.000 0.447 312 E N -0.497 119.727 120.200 0.041 0.000 2.077 312 E HA -0.125 4.233 4.350 0.014 0.000 0.193 312 E C 2.341 178.974 176.600 0.055 0.000 0.989 312 E CA 0.945 57.372 56.400 0.045 0.000 0.800 312 E CB -0.302 29.420 29.700 0.037 0.000 0.746 312 E HN 0.632 nan 8.360 nan 0.000 0.452 313 A N 1.137 123.988 122.820 0.053 0.000 1.902 313 A HA -0.159 4.169 4.320 0.014 0.000 0.217 313 A C 2.161 179.783 177.584 0.062 0.000 1.181 313 A CA 1.050 53.119 52.037 0.053 0.000 0.623 313 A CB -0.500 18.523 19.000 0.038 0.000 0.818 313 A HN 0.123 nan 8.150 nan 0.000 0.443 314 I N -0.815 119.811 120.570 0.093 0.000 2.202 314 I HA -0.226 3.952 4.170 0.014 0.000 0.242 314 I C 2.538 178.807 176.117 0.253 0.000 1.091 314 I CA 1.655 63.069 61.300 0.189 0.000 1.368 314 I CB -0.287 37.838 38.000 0.209 0.000 1.058 314 I HN 0.518 nan 8.210 nan 0.000 0.410 315 E N 1.279 121.576 120.200 0.162 0.000 2.058 315 E HA -0.278 4.081 4.350 0.014 0.000 0.194 315 E C 2.250 178.906 176.600 0.093 0.000 0.997 315 E CA 1.545 58.027 56.400 0.137 0.000 0.801 315 E CB -0.052 29.697 29.700 0.081 0.000 0.746 315 E HN 0.487 nan 8.360 nan 0.000 0.450 316 A N 0.136 122.989 122.820 0.055 0.000 1.898 316 A HA -0.199 4.129 4.320 0.014 0.000 0.216 316 A C 2.067 179.593 177.584 -0.098 0.000 1.181 316 A CA 1.485 53.527 52.037 0.009 0.000 0.620 316 A CB -0.957 18.068 19.000 0.041 0.000 0.819 316 A HN 0.588 nan 8.150 nan 0.000 0.442 317 Y N -0.568 119.561 120.300 -0.285 0.000 2.181 317 Y HA -0.159 4.402 4.550 0.018 0.000 0.288 317 Y C 1.235 176.766 175.900 -0.614 0.000 1.146 317 Y CA 1.583 59.302 58.100 -0.635 0.000 1.164 317 Y CB -0.300 37.670 38.460 -0.817 0.000 0.982 317 Y HN 0.257 nan 8.280 nan 0.000 0.515 318 F N 0.163 119.999 119.950 -0.190 0.000 2.664 318 F HA 0.161 4.696 4.527 0.013 0.000 0.301 318 F C 1.744 177.443 175.800 -0.168 0.000 1.126 318 F CA -0.139 57.736 58.000 -0.209 0.000 1.373 318 F CB -0.192 38.784 39.000 -0.041 0.000 1.042 318 F HN -0.130 nan 8.300 nan 0.000 0.535 319 K N 0.734 121.096 120.400 -0.063 0.000 2.209 319 K HA -0.041 4.288 4.320 0.014 0.000 0.204 319 K C 0.618 177.179 176.600 -0.065 0.000 1.048 319 K CA 0.832 57.093 56.287 -0.043 0.000 0.940 319 K CB 0.026 32.496 32.500 -0.050 0.000 0.729 319 K HN 0.281 nan 8.250 nan 0.000 0.451 320 K N 0.930 121.245 120.400 -0.142 0.000 2.156 320 K HA 0.270 4.598 4.320 0.014 0.000 0.250 320 K C -2.593 173.946 176.600 -0.101 0.000 0.955 320 K CA -2.234 53.980 56.287 -0.122 0.000 0.855 320 K CB 1.534 33.938 32.500 -0.160 0.000 1.101 320 K HN -0.167 nan 8.250 nan 0.000 0.434 321 P HA 0.037 nan 4.420 nan 0.000 0.267 321 P C -0.437 176.854 177.300 -0.016 0.000 1.209 321 P CA 0.044 63.136 63.100 -0.013 0.000 0.763 321 P CB 0.633 32.328 31.700 -0.008 0.000 0.816 322 R N 1.929 122.460 120.500 0.053 0.000 2.509 322 R HA 0.088 4.436 4.340 0.014 0.000 0.297 322 R C 0.331 176.707 176.300 0.127 0.000 0.951 322 R CA -0.540 55.614 56.100 0.091 0.000 1.103 322 R CB -0.900 29.503 30.300 0.171 0.000 1.283 322 R HN 0.392 nan 8.270 nan 0.000 0.534 323 N N 1.515 120.267 118.700 0.086 0.000 2.716 323 N HA -0.151 4.597 4.740 0.014 0.000 0.250 323 N C -1.369 174.193 175.510 0.087 0.000 1.033 323 N CA 1.045 54.132 53.050 0.062 0.000 0.727 323 N CB -0.684 37.828 38.487 0.042 0.000 0.950 323 N HN 0.116 nan 8.380 nan 0.000 0.541 324 T N -0.382 114.245 114.554 0.123 0.000 2.863 324 T HA 0.514 4.873 4.350 0.014 0.000 0.285 324 T C -0.114 174.605 174.700 0.032 0.000 1.009 324 T CA -0.578 61.619 62.100 0.162 0.000 0.989 324 T CB 1.918 71.043 68.868 0.429 0.000 1.004 324 T HN -0.029 nan 8.240 nan 0.000 0.455 325 V N 4.106 124.028 119.914 0.014 0.000 2.432 325 V HA 0.357 4.486 4.120 0.014 0.000 0.271 325 V C -0.118 175.937 176.094 -0.064 0.000 1.046 325 V CA -0.636 61.634 62.300 -0.050 0.000 0.945 325 V CB 0.967 32.765 31.823 -0.042 0.000 0.992 325 V HN 0.633 nan 8.190 nan 0.000 0.471 326 L N 7.182 128.319 121.223 -0.143 0.000 2.282 326 L HA 0.584 4.933 4.340 0.014 0.000 0.288 326 L C -0.305 176.513 176.870 -0.087 0.000 1.033 326 L CA 0.220 54.986 54.840 -0.122 0.000 0.807 326 L CB 1.630 43.530 42.059 -0.266 0.000 1.209 326 L HN 0.412 nan 8.230 nan 0.000 0.423 327 V N 5.533 125.413 119.914 -0.057 0.000 2.350 327 V HA 0.610 4.739 4.120 0.014 0.000 0.276 327 V C 0.321 176.394 176.094 -0.035 0.000 1.028 327 V CA -0.062 62.209 62.300 -0.048 0.000 0.860 327 V CB 0.841 32.637 31.823 -0.045 0.000 0.990 327 V HN 0.981 nan 8.190 nan 0.000 0.453 328 T N 2.988 117.521 114.554 -0.034 0.000 2.618 328 T HA 0.563 4.921 4.350 0.014 0.000 0.286 328 T C -1.828 172.855 174.700 -0.029 0.000 1.027 328 T CA -0.470 61.615 62.100 -0.024 0.000 1.063 328 T CB 1.929 70.790 68.868 -0.012 0.000 1.440 328 T HN 0.815 nan 8.240 nan 0.000 0.505 329 D N -0.560 119.822 120.400 -0.030 0.000 2.493 329 D HA 0.412 5.060 4.640 0.014 0.000 0.239 329 D C 0.769 177.050 176.300 -0.032 0.000 1.049 329 D CA -0.645 53.333 54.000 -0.037 0.000 1.008 329 D CB 0.602 41.367 40.800 -0.057 0.000 1.398 329 D HN 0.619 nan 8.370 nan 0.000 0.513 330 E N 0.150 120.331 120.200 -0.031 0.000 2.130 330 E HA -0.154 4.204 4.350 0.014 0.000 0.196 330 E C 1.930 178.513 176.600 -0.027 0.000 0.998 330 E CA 1.396 57.781 56.400 -0.025 0.000 0.806 330 E CB -0.360 29.328 29.700 -0.021 0.000 0.738 330 E HN 0.681 nan 8.360 nan 0.000 0.459 331 G N 1.442 110.219 108.800 -0.040 0.000 2.553 331 G HA2 -0.349 3.620 3.960 0.014 0.000 0.218 331 G HA3 -0.349 3.620 3.960 0.014 0.000 0.218 331 G C 1.676 176.562 174.900 -0.023 0.000 1.195 331 G CA 1.372 46.449 45.100 -0.038 0.000 0.779 331 G HN 0.394 nan 8.290 nan 0.000 0.577 332 A N 0.932 123.741 122.820 -0.019 0.000 1.855 332 A HA 0.337 4.665 4.320 0.014 0.000 0.215 332 A C 2.860 180.445 177.584 0.001 0.000 1.191 332 A CA 2.460 54.495 52.037 -0.003 0.000 0.613 332 A CB -0.935 18.068 19.000 0.006 0.000 0.829 332 A HN 0.922 nan 8.150 nan 0.000 0.442 333 A N -0.365 122.452 122.820 -0.006 0.000 1.902 333 A HA -0.148 4.180 4.320 0.014 0.000 0.217 333 A C 2.134 179.714 177.584 -0.007 0.000 1.181 333 A CA 1.849 53.881 52.037 -0.008 0.000 0.623 333 A CB -0.433 18.557 19.000 -0.018 0.000 0.818 333 A HN 0.518 nan 8.150 nan 0.000 0.443 334 K N -0.537 119.857 120.400 -0.009 0.000 2.097 334 K HA -0.125 4.203 4.320 0.014 0.000 0.205 334 K C 2.200 178.798 176.600 -0.003 0.000 1.050 334 K CA 1.524 57.807 56.287 -0.007 0.000 0.938 334 K CB -0.097 32.398 32.500 -0.008 0.000 0.718 334 K HN 0.517 nan 8.250 nan 0.000 0.442 335 K N 1.347 121.746 120.400 -0.002 0.000 2.057 335 K HA -0.096 4.233 4.320 0.014 0.000 0.206 335 K C 2.129 178.733 176.600 0.007 0.000 1.050 335 K CA 0.781 57.069 56.287 0.002 0.000 0.935 335 K CB -0.056 32.445 32.500 0.002 0.000 0.715 335 K HN 0.060 nan 8.250 nan 0.000 0.439 336 L N 1.002 122.231 121.223 0.010 0.000 2.017 336 L HA -0.172 4.177 4.340 0.014 0.000 0.208 336 L C 2.063 178.939 176.870 0.011 0.000 1.073 336 L CA 1.347 56.197 54.840 0.017 0.000 0.745 336 L CB -0.089 41.985 42.059 0.025 0.000 0.894 336 L HN 0.257 nan 8.230 nan 0.000 0.432 337 L N -0.884 120.342 121.223 0.004 0.000 2.270 337 L HA -0.001 4.347 4.340 0.014 0.000 0.210 337 L C 1.145 178.016 176.870 0.001 0.000 1.104 337 L CA 0.307 55.147 54.840 0.001 0.000 0.804 337 L CB -0.147 41.909 42.059 -0.005 0.000 0.937 337 L HN 0.396 nan 8.230 nan 0.000 0.450 338 R N 0.000 120.501 120.500 0.001 0.000 2.786 338 R HA 0.000 4.349 4.340 0.014 0.000 0.208 338 R CA 0.000 56.100 56.100 0.001 0.000 0.921 338 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 338 R HN 0.000 nan 8.270 nan 0.000 0.535