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 1hgy_1_B DATA FIRST_RESID 85 DATA SEQUENCE TATYSGNPFV GVTPWANAYY ASEVSSLAIP SLTGAMATAA AAVAKVPSFM DATA SEQUENCE WLDTLDKTPL MEQTLADIRT ANKNGGNYAG QFVVYDLPDR DcAALASNGE DATA SEQUENCE YSIADGGVAK YKNYIDTIRQ IVVEYSDIRT LLVIEPASLA NLVTNLGTPK DATA SEQUENCE cANAQSAYLE CINYAVTQLN LPNVAMYLDA GHAGWLGWPA NQDPAAQLFA DATA SEQUENCE NVYKNASSPR ALRGLATNVA NYNGWNITSP PSYTQGNAVY NEKLYIHAIG DATA SEQUENCE PLLANHGWSN AFFITDQGRS GKQPTGQQQW GDWcNVIGTG FGIRPSANTG DATA SEQUENCE DSLLDSFVWV KPGGECDGTS DSSAPRFDSH cALPDALQPA PQAGAWFQAY DATA SEQUENCE FVQLLTNANP SFL 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 85 T HA 0.000 nan 4.350 nan 0.000 0.228 85 T C 0.000 174.714 174.700 0.024 0.000 1.109 85 T CA 0.000 62.106 62.100 0.011 0.000 1.349 85 T CB 0.000 68.873 68.868 0.008 0.000 0.612 86 A N 1.385 124.222 122.820 0.028 0.000 1.929 86 A HA 0.208 4.389 4.320 -0.232 0.000 0.216 86 A C 1.555 179.200 177.584 0.102 0.000 1.176 86 A CA 1.695 53.761 52.037 0.047 0.000 0.628 86 A CB -0.919 18.104 19.000 0.037 0.000 0.816 86 A HN 1.081 nan 8.150 nan 0.000 0.444 87 T N -2.048 112.542 114.554 0.059 0.000 2.813 87 T HA 0.456 4.667 4.350 -0.232 0.000 0.297 87 T C -0.223 174.532 174.700 0.091 0.000 1.036 87 T CA 0.370 62.485 62.100 0.024 0.000 1.044 87 T CB 0.496 69.323 68.868 -0.068 0.000 0.993 87 T HN 0.933 nan 8.240 nan 0.000 0.535 88 Y N -1.623 118.647 120.300 -0.050 0.000 2.764 88 Y HA 0.729 5.144 4.550 -0.226 0.000 0.331 88 Y C -1.006 174.865 175.900 -0.049 0.000 1.280 88 Y CA -1.133 56.936 58.100 -0.052 0.000 1.065 88 Y CB 0.785 39.204 38.460 -0.067 0.000 1.319 88 Y HN 1.007 nan 8.280 nan 0.000 0.453 89 S N -0.079 115.661 115.700 0.067 0.000 2.536 89 S HA 0.774 5.105 4.470 -0.232 0.000 0.271 89 S C -0.012 174.656 174.600 0.113 0.000 1.134 89 S CA -0.282 57.914 58.200 -0.006 0.000 0.897 89 S CB 1.207 64.385 63.200 -0.037 0.000 1.094 89 S HN 2.548 nan 8.310 nan 0.000 0.473 90 G N 2.860 111.699 108.800 0.064 0.000 2.514 90 G HA2 -0.256 3.565 3.960 -0.232 0.000 0.265 90 G HA3 -0.256 3.565 3.960 -0.232 0.000 0.265 90 G C -0.255 174.617 174.900 -0.046 0.000 1.150 90 G CA 0.111 45.190 45.100 -0.035 0.000 0.959 90 G HN 1.153 nan 8.290 nan 0.000 0.556 91 N N 2.654 121.289 118.700 -0.109 0.000 2.431 91 N HA 0.362 4.963 4.740 -0.232 0.000 0.265 91 N C -0.910 174.569 175.510 -0.052 0.000 1.184 91 N CA -1.233 51.766 53.050 -0.085 0.000 0.943 91 N CB 1.289 39.740 38.487 -0.060 0.000 1.080 91 N HN 0.099 nan 8.380 nan 0.000 0.477 92 P HA -0.076 nan 4.420 nan 0.000 0.218 92 P C 0.604 177.628 177.300 -0.460 0.000 1.148 92 P CA 1.276 63.991 63.100 -0.642 0.000 0.822 92 P CB 0.054 31.311 31.700 -0.737 0.000 0.784 93 F N -1.825 118.035 119.950 -0.150 0.000 2.512 93 F HA 0.021 4.397 4.527 -0.251 0.000 0.296 93 F C 1.162 176.913 175.800 -0.082 0.000 1.110 93 F CA 0.129 58.072 58.000 -0.096 0.000 1.446 93 F CB -0.942 38.020 39.000 -0.063 0.000 1.092 93 F HN -0.363 nan 8.300 nan 0.000 0.554 94 V N 0.897 120.862 119.914 0.084 0.000 2.479 94 V HA 0.376 4.357 4.120 -0.232 0.000 0.281 94 V C 1.082 177.179 176.094 0.005 0.000 1.031 94 V CA 0.966 63.289 62.300 0.037 0.000 1.038 94 V CB 0.228 32.065 31.823 0.023 0.000 0.981 94 V HN 0.626 nan 8.190 nan 0.000 0.478 95 G N 3.870 112.668 108.800 -0.004 0.000 2.218 95 G HA2 -0.137 3.684 3.960 -0.232 0.000 0.216 95 G HA3 -0.137 3.684 3.960 -0.232 0.000 0.216 95 G C 0.009 174.883 174.900 -0.044 0.000 0.994 95 G CA 0.159 45.247 45.100 -0.019 0.000 0.637 95 G HN 1.531 nan 8.290 nan 0.000 0.505 96 V N -2.459 117.424 119.914 -0.052 0.000 3.141 96 V HA 0.974 4.955 4.120 -0.232 0.000 0.312 96 V C -0.289 175.766 176.094 -0.065 0.000 1.157 96 V CA -0.196 62.056 62.300 -0.080 0.000 1.041 96 V CB 1.892 33.657 31.823 -0.096 0.000 1.071 96 V HN 0.491 nan 8.190 nan 0.000 0.441 97 T N 2.914 117.405 114.554 -0.105 0.000 2.791 97 T HA 0.565 4.776 4.350 -0.232 0.000 0.288 97 T C -2.834 171.933 174.700 0.111 0.000 0.999 97 T CA -1.072 60.993 62.100 -0.059 0.000 0.952 97 T CB 1.428 70.138 68.868 -0.264 0.000 0.938 97 T HN 0.693 nan 8.240 nan 0.000 0.444 98 P HA 0.020 nan 4.420 nan 0.000 0.265 98 P C -0.567 176.880 177.300 0.244 0.000 1.193 98 P CA -0.476 62.707 63.100 0.138 0.000 0.765 98 P CB 0.551 32.312 31.700 0.102 0.000 0.823 99 W N 4.287 125.593 121.300 0.010 0.000 2.365 99 W HA 0.519 5.035 4.660 -0.241 0.000 0.316 99 W C -0.969 175.503 176.519 -0.077 0.000 1.164 99 W CA -0.784 56.541 57.345 -0.033 0.000 1.204 99 W CB 1.034 30.435 29.460 -0.098 0.000 1.213 99 W HN 0.323 nan 8.180 nan 0.000 0.539 100 A N 5.963 128.389 122.820 -0.656 0.000 2.478 100 A HA 0.220 4.401 4.320 -0.232 0.000 0.327 100 A C 0.046 177.362 177.584 -0.447 0.000 1.431 100 A CA -0.581 51.221 52.037 -0.392 0.000 1.014 100 A CB -0.680 18.123 19.000 -0.327 0.000 1.143 100 A HN 0.698 nan 8.150 nan 0.000 0.532 101 N N 1.714 120.449 118.700 0.059 0.000 2.344 101 N HA 0.232 4.833 4.740 -0.232 0.000 0.236 101 N C 0.948 176.603 175.510 0.242 0.000 1.279 101 N CA 0.368 53.623 53.050 0.342 0.000 0.882 101 N CB 0.755 39.473 38.487 0.386 0.000 1.110 101 N HN 0.397 nan 8.380 nan 0.000 0.436 102 A N 0.393 123.389 122.820 0.294 0.000 2.067 102 A HA -0.094 4.087 4.320 -0.232 0.000 0.217 102 A C 1.785 179.473 177.584 0.173 0.000 1.156 102 A CA 0.513 52.657 52.037 0.178 0.000 0.683 102 A CB -1.132 17.969 19.000 0.168 0.000 0.808 102 A HN 0.829 nan 8.150 nan 0.000 0.455 103 Y N -1.116 119.277 120.300 0.156 0.000 2.181 103 Y HA -0.266 4.148 4.550 -0.228 0.000 0.288 103 Y C 2.129 178.118 175.900 0.147 0.000 1.146 103 Y CA 2.192 60.379 58.100 0.146 0.000 1.164 103 Y CB -0.485 38.094 38.460 0.200 0.000 0.982 103 Y HN 0.414 nan 8.280 nan 0.000 0.515 104 Y N 0.226 120.688 120.300 0.271 0.000 2.184 104 Y HA -0.039 4.385 4.550 -0.211 0.000 0.290 104 Y C 2.491 178.380 175.900 -0.019 0.000 1.129 104 Y CA 1.365 59.572 58.100 0.179 0.000 1.144 104 Y CB -0.938 37.693 38.460 0.286 0.000 0.995 104 Y HN 0.141 nan 8.280 nan 0.000 0.513 105 A N -1.122 121.696 122.820 -0.002 0.000 1.978 105 A HA -0.215 3.966 4.320 -0.232 0.000 0.220 105 A C 2.490 179.911 177.584 -0.271 0.000 1.170 105 A CA 1.962 53.909 52.037 -0.150 0.000 0.636 105 A CB -1.275 17.688 19.000 -0.061 0.000 0.810 105 A HN 0.489 nan 8.150 nan 0.000 0.448 106 S N -0.754 114.798 115.700 -0.248 0.000 2.383 106 S HA -0.159 4.172 4.470 -0.232 0.000 0.227 106 S C 1.882 176.200 174.600 -0.471 0.000 1.026 106 S CA 1.483 59.504 58.200 -0.298 0.000 0.981 106 S CB -0.319 62.734 63.200 -0.245 0.000 0.818 106 S HN 0.672 nan 8.310 nan 0.000 0.472 107 E N 0.149 119.970 120.200 -0.632 0.000 2.031 107 E HA -0.108 4.103 4.350 -0.232 0.000 0.193 107 E C 2.166 178.027 176.600 -1.232 0.000 0.994 107 E CA 1.535 57.379 56.400 -0.926 0.000 0.800 107 E CB -0.274 28.868 29.700 -0.930 0.000 0.752 107 E HN 0.349 nan 8.360 nan 0.000 0.447 108 V N 1.046 120.268 119.914 -1.153 0.000 2.287 108 V HA -0.267 3.714 4.120 -0.232 0.000 0.248 108 V C 2.277 178.012 176.094 -0.598 0.000 1.053 108 V CA 2.046 63.757 62.300 -0.982 0.000 1.027 108 V CB -0.427 30.996 31.823 -0.667 0.000 0.646 108 V HN 0.202 nan 8.190 nan 0.000 0.447 109 S N -0.376 115.064 115.700 -0.434 0.000 2.406 109 S HA -0.115 4.216 4.470 -0.232 0.000 0.228 109 S C 2.049 176.490 174.600 -0.266 0.000 1.020 109 S CA 1.519 59.552 58.200 -0.278 0.000 0.965 109 S CB -0.077 62.999 63.200 -0.206 0.000 0.798 109 S HN 0.600 nan 8.310 nan 0.000 0.488 110 S N 0.436 115.936 115.700 -0.334 0.000 2.502 110 S HA 0.350 4.681 4.470 -0.232 0.000 0.215 110 S C 1.437 175.856 174.600 -0.303 0.000 1.009 110 S CA 0.033 58.071 58.200 -0.271 0.000 0.908 110 S CB 0.155 63.209 63.200 -0.242 0.000 0.801 110 S HN 0.308 nan 8.310 nan 0.000 0.505 111 L N 0.040 120.974 121.223 -0.483 0.000 2.467 111 L HA 0.363 4.564 4.340 -0.232 0.000 0.213 111 L C 2.396 179.057 176.870 -0.347 0.000 1.053 111 L CA 0.706 55.256 54.840 -0.484 0.000 0.847 111 L CB -0.363 41.171 42.059 -0.875 0.000 1.075 111 L HN 0.273 nan 8.230 nan 0.000 0.479 112 A N 0.571 123.113 122.820 -0.462 0.000 1.859 112 A HA 0.023 4.204 4.320 -0.232 0.000 0.212 112 A C 2.097 179.659 177.584 -0.037 0.000 1.238 112 A CA 0.513 52.467 52.037 -0.137 0.000 0.613 112 A CB -0.579 18.236 19.000 -0.308 0.000 0.904 112 A HN 0.151 nan 8.150 nan 0.000 0.457 113 I N 0.574 121.087 120.570 -0.095 0.000 2.143 113 I HA -0.255 3.776 4.170 -0.232 0.000 0.245 113 I C -0.612 175.495 176.117 -0.017 0.000 1.068 113 I CA 1.982 63.264 61.300 -0.030 0.000 1.326 113 I CB -1.286 36.673 38.000 -0.068 0.000 1.028 113 I HN 0.234 nan 8.210 nan 0.000 0.412 114 P HA -0.125 nan 4.420 nan 0.000 0.218 114 P C 1.435 178.738 177.300 0.005 0.000 1.146 114 P CA 1.346 64.430 63.100 -0.027 0.000 0.813 114 P CB 0.027 31.698 31.700 -0.048 0.000 0.778 115 S N -1.489 114.227 115.700 0.026 0.000 2.593 115 S HA 0.164 4.495 4.470 -0.232 0.000 0.217 115 S C 0.690 175.333 174.600 0.071 0.000 0.966 115 S CA 0.235 58.469 58.200 0.057 0.000 0.914 115 S CB -0.372 62.882 63.200 0.090 0.000 0.776 115 S HN 0.023 nan 8.310 nan 0.000 0.523 116 L N 0.626 121.889 121.223 0.067 0.000 2.279 116 L HA 0.669 4.870 4.340 -0.232 0.000 0.262 116 L C -0.034 176.866 176.870 0.050 0.000 1.019 116 L CA -0.700 54.184 54.840 0.073 0.000 0.823 116 L CB 2.278 44.401 42.059 0.107 0.000 1.358 116 L HN 0.064 nan 8.230 nan 0.000 0.432 117 T N -2.592 111.991 114.554 0.048 0.000 2.769 117 T HA 0.715 4.926 4.350 -0.232 0.000 0.306 117 T C 0.001 174.723 174.700 0.037 0.000 1.400 117 T CA -0.173 61.949 62.100 0.036 0.000 1.007 117 T CB 1.437 70.322 68.868 0.028 0.000 1.392 117 T HN 1.212 nan 8.240 nan 0.000 0.500 118 G N 0.854 109.672 108.800 0.030 0.000 2.547 118 G HA2 0.094 3.915 3.960 -0.232 0.000 0.271 118 G HA3 0.094 3.915 3.960 -0.232 0.000 0.271 118 G C 1.221 176.142 174.900 0.035 0.000 1.209 118 G CA 1.087 46.204 45.100 0.029 0.000 0.959 118 G HN 1.903 nan 8.290 nan 0.000 0.563 119 A N -1.700 121.142 122.820 0.037 0.000 1.917 119 A HA -0.045 4.136 4.320 -0.232 0.000 0.219 119 A C 2.666 180.284 177.584 0.056 0.000 1.182 119 A CA 3.495 55.559 52.037 0.044 0.000 0.633 119 A CB -0.437 18.588 19.000 0.042 0.000 0.819 119 A HN 0.777 nan 8.150 nan 0.000 0.448 120 M N -0.340 119.295 119.600 0.057 0.000 2.082 120 M HA -0.187 4.154 4.480 -0.232 0.000 0.258 120 M C 2.509 178.859 176.300 0.083 0.000 1.069 120 M CA 1.706 57.049 55.300 0.072 0.000 1.102 120 M CB -1.798 30.845 32.600 0.073 0.000 1.336 120 M HN 0.500 nan 8.290 nan 0.000 0.404 121 A N 0.011 122.872 122.820 0.070 0.000 1.834 121 A HA -0.196 3.985 4.320 -0.232 0.000 0.216 121 A C 2.287 179.903 177.584 0.055 0.000 1.203 121 A CA 2.804 54.879 52.037 0.063 0.000 0.621 121 A CB -1.433 17.591 19.000 0.041 0.000 0.841 121 A HN 0.488 nan 8.150 nan 0.000 0.446 122 T N 0.466 115.047 114.554 0.045 0.000 2.624 122 T HA -0.293 3.918 4.350 -0.232 0.000 0.266 122 T C 2.120 176.850 174.700 0.049 0.000 1.050 122 T CA 2.690 64.815 62.100 0.041 0.000 1.163 122 T CB -0.761 68.134 68.868 0.044 0.000 0.861 122 T HN 0.724 nan 8.240 nan 0.000 0.443 123 A N 1.325 124.185 122.820 0.067 0.000 1.877 123 A HA 0.147 4.328 4.320 -0.232 0.000 0.216 123 A C 2.712 180.286 177.584 -0.016 0.000 1.186 123 A CA 2.109 54.188 52.037 0.070 0.000 0.620 123 A CB -1.266 17.805 19.000 0.119 0.000 0.822 123 A HN 0.571 nan 8.150 nan 0.000 0.443 124 A N -0.065 122.786 122.820 0.051 0.000 1.948 124 A HA 0.054 4.235 4.320 -0.232 0.000 0.220 124 A C 2.484 180.105 177.584 0.061 0.000 1.177 124 A CA 2.352 54.480 52.037 0.152 0.000 0.636 124 A CB -1.061 18.136 19.000 0.329 0.000 0.815 124 A HN 1.187 nan 8.150 nan 0.000 0.449 125 A N -0.464 122.367 122.820 0.019 0.000 1.978 125 A HA 0.151 4.332 4.320 -0.232 0.000 0.220 125 A C 2.407 179.971 177.584 -0.033 0.000 1.170 125 A CA 2.042 54.069 52.037 -0.016 0.000 0.636 125 A CB -0.780 18.213 19.000 -0.011 0.000 0.810 125 A HN 1.084 nan 8.150 nan 0.000 0.448 126 A N -0.791 122.002 122.820 -0.044 0.000 1.970 126 A HA 0.151 4.332 4.320 -0.232 0.000 0.216 126 A C 2.132 179.624 177.584 -0.153 0.000 1.170 126 A CA 1.316 53.330 52.037 -0.038 0.000 0.645 126 A CB -0.619 18.429 19.000 0.079 0.000 0.816 126 A HN 0.328 nan 8.150 nan 0.000 0.447 127 V N 0.071 119.759 119.914 -0.377 0.000 2.343 127 V HA -0.242 3.739 4.120 -0.232 0.000 0.247 127 V C 2.934 179.030 176.094 0.004 0.000 1.051 127 V CA 1.784 63.800 62.300 -0.473 0.000 1.036 127 V CB -1.111 30.393 31.823 -0.532 0.000 0.654 127 V HN 0.574 nan 8.190 nan 0.000 0.451 128 A N -0.657 122.206 122.820 0.072 0.000 2.178 128 A HA -0.168 4.013 4.320 -0.232 0.000 0.218 128 A C 2.114 179.747 177.584 0.083 0.000 1.157 128 A CA 1.325 53.449 52.037 0.144 0.000 0.689 128 A CB -0.380 18.601 19.000 -0.032 0.000 0.787 128 A HN 0.584 nan 8.150 nan 0.000 0.465 129 K N -0.482 119.919 120.400 0.002 0.000 2.404 129 K HA 0.186 4.367 4.320 -0.232 0.000 0.194 129 K C -0.357 176.197 176.600 -0.077 0.000 1.023 129 K CA -0.071 56.183 56.287 -0.056 0.000 1.094 129 K CB 0.462 32.928 32.500 -0.057 0.000 0.841 129 K HN 0.288 nan 8.250 nan 0.000 0.523 130 V N 4.495 124.369 119.914 -0.067 0.000 2.498 130 V HA 0.118 4.099 4.120 -0.232 0.000 0.279 130 V C -2.082 173.937 176.094 -0.126 0.000 1.048 130 V CA -1.878 60.307 62.300 -0.191 0.000 0.967 130 V CB 0.830 32.387 31.823 -0.442 0.000 0.988 130 V HN 0.107 nan 8.190 nan 0.000 0.473 131 P HA 0.254 nan 4.420 nan 0.000 0.276 131 P C -0.643 176.682 177.300 0.041 0.000 1.235 131 P CA -0.012 63.053 63.100 -0.057 0.000 0.772 131 P CB 1.129 32.802 31.700 -0.045 0.000 0.871 132 S N 2.148 117.909 115.700 0.101 0.000 2.627 132 S HA 0.625 4.956 4.470 -0.232 0.000 0.283 132 S C -0.507 174.222 174.600 0.215 0.000 1.127 132 S CA -0.765 57.593 58.200 0.263 0.000 0.863 132 S CB 0.714 64.044 63.200 0.217 0.000 1.121 132 S HN 0.116 nan 8.310 nan 0.000 0.479 133 F N 1.511 121.545 119.950 0.139 0.000 2.429 133 F HA 0.391 4.914 4.527 -0.007 0.000 0.348 133 F C 0.665 176.559 175.800 0.157 0.000 1.109 133 F CA -0.631 57.404 58.000 0.057 0.000 1.232 133 F CB 0.907 39.889 39.000 -0.030 0.000 1.157 133 F HN 0.540 nan 8.300 nan 0.000 0.564 134 M N 4.119 123.830 119.600 0.185 0.000 2.144 134 M HA 0.286 4.627 4.480 -0.232 0.000 0.356 134 M C -1.607 174.903 176.300 0.350 0.000 1.217 134 M CA -0.469 55.028 55.300 0.329 0.000 1.087 134 M CB 0.661 33.463 32.600 0.337 0.000 1.609 134 M HN 0.539 nan 8.290 nan 0.000 0.467 135 W N 6.245 127.665 121.300 0.199 0.000 2.322 135 W HA 0.361 4.883 4.660 -0.231 0.000 0.307 135 W C -0.753 175.873 176.519 0.180 0.000 1.220 135 W CA -0.371 57.097 57.345 0.205 0.000 1.210 135 W CB 0.450 30.012 29.460 0.170 0.000 1.223 135 W HN 0.512 nan 8.180 nan 0.000 0.511 136 L N 5.308 126.750 121.223 0.365 0.000 2.657 136 L HA 0.101 4.302 4.340 -0.232 0.000 0.239 136 L C 1.189 178.277 176.870 0.363 0.000 1.215 136 L CA -0.242 54.779 54.840 0.302 0.000 1.161 136 L CB -0.175 42.024 42.059 0.234 0.000 1.436 136 L HN 0.505 nan 8.230 nan 0.000 0.414 137 D N -0.565 120.045 120.400 0.351 0.000 2.371 137 D HA -0.056 4.445 4.640 -0.232 0.000 0.221 137 D C 0.600 176.910 176.300 0.015 0.000 0.986 137 D CA 0.432 54.592 54.000 0.267 0.000 0.899 137 D CB 0.186 41.190 40.800 0.340 0.000 0.902 137 D HN 0.429 nan 8.370 nan 0.000 0.530 138 T N -3.793 110.783 114.554 0.036 0.000 2.868 138 T HA 0.309 4.520 4.350 -0.232 0.000 0.306 138 T C 0.581 175.322 174.700 0.068 0.000 1.224 138 T CA -0.885 61.170 62.100 -0.074 0.000 1.012 138 T CB 1.554 70.395 68.868 -0.044 0.000 1.221 138 T HN -0.119 nan 8.240 nan 0.000 0.499 139 L N 1.626 122.876 121.223 0.046 0.000 2.042 139 L HA 0.019 4.220 4.340 -0.232 0.000 0.210 139 L C 1.903 178.860 176.870 0.144 0.000 1.076 139 L CA 2.793 57.769 54.840 0.226 0.000 0.749 139 L CB -1.098 41.099 42.059 0.231 0.000 0.893 139 L HN 0.958 nan 8.230 nan 0.000 0.432 140 D N -2.205 118.250 120.400 0.091 0.000 2.392 140 D HA -0.160 4.341 4.640 -0.232 0.000 0.228 140 D C 1.665 178.006 176.300 0.068 0.000 1.003 140 D CA 0.531 54.574 54.000 0.073 0.000 0.917 140 D CB -0.270 40.567 40.800 0.061 0.000 0.890 140 D HN 0.202 nan 8.370 nan 0.000 0.532 141 K N 0.006 120.454 120.400 0.081 0.000 2.361 141 K HA 0.001 4.182 4.320 -0.232 0.000 0.196 141 K C 1.900 178.518 176.600 0.029 0.000 1.039 141 K CA 1.022 57.348 56.287 0.066 0.000 1.001 141 K CB -0.101 32.458 32.500 0.097 0.000 0.795 141 K HN 0.459 nan 8.250 nan 0.000 0.495 142 T N -0.033 114.536 114.554 0.025 0.000 2.759 142 T HA -0.077 4.134 4.350 -0.232 0.000 0.269 142 T C -0.880 173.788 174.700 -0.053 0.000 1.042 142 T CA 0.704 62.774 62.100 -0.049 0.000 1.140 142 T CB -1.189 67.650 68.868 -0.049 0.000 0.864 142 T HN 0.096 nan 8.240 nan 0.000 0.455 143 P HA 0.025 nan 4.420 nan 0.000 0.221 143 P C 1.723 179.020 177.300 -0.005 0.000 1.150 143 P CA 0.597 63.696 63.100 -0.002 0.000 0.800 143 P CB -0.165 31.549 31.700 0.023 0.000 0.787 144 L N -0.760 120.467 121.223 0.006 0.000 2.217 144 L HA 0.052 4.253 4.340 -0.232 0.000 0.211 144 L C 2.528 179.395 176.870 -0.005 0.000 1.107 144 L CA 1.402 56.260 54.840 0.029 0.000 0.783 144 L CB -1.153 40.938 42.059 0.052 0.000 0.919 144 L HN -0.146 nan 8.230 nan 0.000 0.442 145 M N -1.070 118.469 119.600 -0.101 0.000 2.156 145 M HA -0.181 4.160 4.480 -0.232 0.000 0.264 145 M C 2.132 178.271 176.300 -0.269 0.000 1.067 145 M CA 1.819 56.950 55.300 -0.281 0.000 1.131 145 M CB -0.183 32.079 32.600 -0.565 0.000 1.368 145 M HN 0.387 nan 8.290 nan 0.000 0.416 146 E N 0.016 120.098 120.200 -0.196 0.000 2.110 146 E HA -0.250 3.961 4.350 -0.232 0.000 0.193 146 E C 1.968 178.452 176.600 -0.193 0.000 0.988 146 E CA 1.584 57.877 56.400 -0.177 0.000 0.804 146 E CB -0.008 29.670 29.700 -0.037 0.000 0.745 146 E HN 0.682 nan 8.360 nan 0.000 0.458 147 Q N -0.580 119.164 119.800 -0.093 0.000 2.119 147 Q HA -0.112 4.089 4.340 -0.232 0.000 0.201 147 Q C 2.150 178.094 176.000 -0.094 0.000 0.972 147 Q CA 1.846 57.615 55.803 -0.057 0.000 0.847 147 Q CB 0.090 28.836 28.738 0.014 0.000 0.903 147 Q HN 0.246 nan 8.270 nan 0.000 0.433 148 T N 1.191 115.704 114.554 -0.068 0.000 2.777 148 T HA -0.074 4.137 4.350 -0.232 0.000 0.266 148 T C 1.793 176.305 174.700 -0.314 0.000 1.040 148 T CA 0.786 62.840 62.100 -0.077 0.000 1.141 148 T CB -0.131 68.820 68.868 0.139 0.000 0.868 148 T HN 0.173 nan 8.240 nan 0.000 0.444 149 L N 0.638 121.648 121.223 -0.356 0.000 2.201 149 L HA -0.032 4.169 4.340 -0.232 0.000 0.212 149 L C 2.942 179.398 176.870 -0.689 0.000 1.105 149 L CA 0.810 55.295 54.840 -0.591 0.000 0.775 149 L CB -0.577 40.958 42.059 -0.874 0.000 0.913 149 L HN 0.252 nan 8.230 nan 0.000 0.440 150 A N 0.098 122.593 122.820 -0.542 0.000 1.873 150 A HA -0.223 3.958 4.320 -0.232 0.000 0.215 150 A C 1.884 179.352 177.584 -0.193 0.000 1.186 150 A CA 1.945 53.846 52.037 -0.227 0.000 0.616 150 A CB -0.496 18.461 19.000 -0.071 0.000 0.823 150 A HN 0.321 nan 8.150 nan 0.000 0.442 151 D N 0.011 120.257 120.400 -0.258 0.000 2.144 151 D HA -0.102 4.399 4.640 -0.232 0.000 0.199 151 D C 1.780 177.748 176.300 -0.554 0.000 0.984 151 D CA 0.999 54.829 54.000 -0.282 0.000 0.834 151 D CB -0.329 40.362 40.800 -0.182 0.000 0.955 151 D HN 0.534 nan 8.370 nan 0.000 0.465 152 I N 0.363 120.451 120.570 -0.803 0.000 2.252 152 I HA -0.203 3.828 4.170 -0.232 0.000 0.245 152 I C 2.565 178.496 176.117 -0.310 0.000 1.102 152 I CA 0.666 61.467 61.300 -0.832 0.000 1.385 152 I CB -0.136 37.427 38.000 -0.728 0.000 1.064 152 I HN -0.069 nan 8.210 nan 0.000 0.414 153 R N 0.733 121.118 120.500 -0.190 0.000 2.083 153 R HA -0.185 4.016 4.340 -0.232 0.000 0.237 153 R C 2.261 178.553 176.300 -0.014 0.000 1.137 153 R CA 2.299 58.384 56.100 -0.025 0.000 0.951 153 R CB -0.397 29.960 30.300 0.096 0.000 0.851 153 R HN 0.225 nan 8.270 nan 0.000 0.434 154 T N 0.735 115.266 114.554 -0.039 0.000 2.684 154 T HA -0.167 4.044 4.350 -0.232 0.000 0.267 154 T C 1.839 176.554 174.700 0.026 0.000 1.036 154 T CA 1.550 63.649 62.100 -0.002 0.000 1.148 154 T CB -0.416 68.447 68.868 -0.007 0.000 0.863 154 T HN 0.512 nan 8.240 nan 0.000 0.436 155 A N 2.469 125.292 122.820 0.005 0.000 1.908 155 A HA -0.184 3.997 4.320 -0.232 0.000 0.218 155 A C 2.186 179.888 177.584 0.196 0.000 1.181 155 A CA 1.620 53.734 52.037 0.128 0.000 0.627 155 A CB -0.643 18.443 19.000 0.143 0.000 0.818 155 A HN 0.421 nan 8.150 nan 0.000 0.445 156 N N -0.080 118.707 118.700 0.145 0.000 2.453 156 N HA -0.087 4.514 4.740 -0.232 0.000 0.183 156 N C 1.414 176.974 175.510 0.084 0.000 1.041 156 N CA 1.016 54.144 53.050 0.129 0.000 0.900 156 N CB -0.263 38.273 38.487 0.082 0.000 0.961 156 N HN 0.580 nan 8.380 nan 0.000 0.443 157 K N 0.560 121.001 120.400 0.069 0.000 2.209 157 K HA 0.026 4.207 4.320 -0.232 0.000 0.204 157 K C 0.573 177.207 176.600 0.056 0.000 1.048 157 K CA 0.664 56.981 56.287 0.052 0.000 0.940 157 K CB 0.059 32.584 32.500 0.042 0.000 0.729 157 K HN 0.168 nan 8.250 nan 0.000 0.451 158 N N 0.367 119.114 118.700 0.078 0.000 2.322 158 N HA 0.026 4.627 4.740 -0.232 0.000 0.216 158 N C 0.031 175.588 175.510 0.078 0.000 1.144 158 N CA 0.489 53.584 53.050 0.076 0.000 0.830 158 N CB 1.028 39.568 38.487 0.089 0.000 1.034 158 N HN 0.282 nan 8.380 nan 0.000 0.484 159 G N 0.468 109.309 108.800 0.069 0.000 2.314 159 G HA2 -0.247 3.574 3.960 -0.232 0.000 0.292 159 G HA3 -0.247 3.574 3.960 -0.232 0.000 0.292 159 G C 0.985 175.914 174.900 0.049 0.000 1.059 159 G CA 0.311 45.439 45.100 0.048 0.000 0.982 159 G HN 0.460 nan 8.290 nan 0.000 0.505 160 G N 0.011 108.870 108.800 0.100 0.000 2.441 160 G HA2 0.184 4.005 3.960 -0.232 0.000 0.212 160 G HA3 0.184 4.005 3.960 -0.232 0.000 0.212 160 G C 0.853 175.596 174.900 -0.261 0.000 1.164 160 G CA 0.840 45.979 45.100 0.064 0.000 0.811 160 G HN 1.457 nan 8.290 nan 0.000 0.535 161 N N -0.720 117.920 118.700 -0.101 0.000 2.771 161 N HA -0.158 4.443 4.740 -0.232 0.000 0.249 161 N C -1.192 174.172 175.510 -0.243 0.000 1.069 161 N CA 0.324 53.290 53.050 -0.140 0.000 0.688 161 N CB -1.509 36.890 38.487 -0.146 0.000 0.928 161 N HN 0.339 nan 8.380 nan 0.000 0.551 162 Y N -0.079 120.258 120.300 0.061 0.000 2.403 162 Y HA 0.694 5.103 4.550 -0.235 0.000 0.323 162 Y C 0.976 176.880 175.900 0.005 0.000 1.226 162 Y CA 0.159 58.318 58.100 0.098 0.000 1.235 162 Y CB 1.418 40.046 38.460 0.280 0.000 1.248 162 Y HN 0.281 nan 8.280 nan 0.000 0.489 163 A N 0.365 123.279 122.820 0.158 0.000 2.423 163 A HA 0.798 4.979 4.320 -0.232 0.000 0.304 163 A C -0.288 177.247 177.584 -0.083 0.000 1.104 163 A CA -0.383 51.644 52.037 -0.018 0.000 0.757 163 A CB 0.883 19.811 19.000 -0.119 0.000 1.313 163 A HN 0.858 nan 8.150 nan 0.000 0.423 164 G N -0.306 108.382 108.800 -0.186 0.000 2.400 164 G HA2 0.552 4.373 3.960 -0.232 0.000 0.301 164 G HA3 0.552 4.373 3.960 -0.232 0.000 0.301 164 G C -0.795 173.691 174.900 -0.690 0.000 1.154 164 G CA -0.334 44.521 45.100 -0.408 0.000 0.852 164 G HN 0.669 nan 8.290 nan 0.000 0.511 165 Q N 0.792 119.861 119.800 -1.218 0.000 2.303 165 Q HA 0.461 4.662 4.340 -0.232 0.000 0.267 165 Q C -1.601 173.593 176.000 -1.343 0.000 1.011 165 Q CA -0.311 54.689 55.803 -1.338 0.000 0.740 165 Q CB 2.164 29.946 28.738 -1.592 0.000 1.250 165 Q HN 0.483 nan 8.270 nan 0.000 0.458 166 F N 0.077 119.918 119.950 -0.183 0.000 2.613 166 F HA 0.594 4.977 4.527 -0.239 0.000 0.314 166 F C -0.254 175.634 175.800 0.147 0.000 1.075 166 F CA -1.174 56.837 58.000 0.018 0.000 0.945 166 F CB 1.451 40.438 39.000 -0.021 0.000 1.310 166 F HN 0.084 nan 8.300 nan 0.000 0.467 167 V N 2.461 122.462 119.914 0.145 0.000 2.459 167 V HA 0.491 4.472 4.120 -0.232 0.000 0.295 167 V C -0.572 175.544 176.094 0.036 0.000 1.029 167 V CA -0.906 61.308 62.300 -0.144 0.000 0.874 167 V CB 1.678 32.920 31.823 -0.968 0.000 0.985 167 V HN 0.533 nan 8.190 nan 0.000 0.438 168 V N 5.473 125.450 119.914 0.105 0.000 2.364 168 V HA 0.356 4.337 4.120 -0.232 0.000 0.272 168 V C -0.736 175.574 176.094 0.360 0.000 1.036 168 V CA -0.282 62.170 62.300 0.254 0.000 0.880 168 V CB 0.750 32.705 31.823 0.220 0.000 0.991 168 V HN 0.825 nan 8.190 nan 0.000 0.460 169 Y N 4.154 124.607 120.300 0.254 0.000 2.583 169 Y HA 0.433 4.899 4.550 -0.141 0.000 0.303 169 Y C -0.268 175.697 175.900 0.108 0.000 1.108 169 Y CA -0.949 57.267 58.100 0.194 0.000 1.252 169 Y CB 0.867 39.477 38.460 0.250 0.000 1.114 169 Y HN 0.655 nan 8.280 nan 0.000 0.594 170 D N 2.295 122.667 120.400 -0.047 0.000 2.740 170 D HA 0.136 4.637 4.640 -0.232 0.000 0.305 170 D C -0.793 175.477 176.300 -0.050 0.000 1.583 170 D CA -0.009 53.766 54.000 -0.375 0.000 0.790 170 D CB 0.345 40.459 40.800 -1.142 0.000 1.187 170 D HN 0.343 nan 8.370 nan 0.000 0.447 171 L N 2.247 123.463 121.223 -0.012 0.000 2.506 171 L HA 0.249 4.450 4.340 -0.232 0.000 0.281 171 L C -1.918 174.906 176.870 -0.075 0.000 1.228 171 L CA -0.728 53.978 54.840 -0.223 0.000 0.850 171 L CB 0.175 41.998 42.059 -0.394 0.000 1.110 171 L HN 0.023 nan 8.230 nan 0.000 0.496 172 P HA 0.073 nan 4.420 nan 0.000 0.275 172 P C -0.793 176.597 177.300 0.149 0.000 1.227 172 P CA -0.123 63.048 63.100 0.118 0.000 0.781 172 P CB 0.553 32.315 31.700 0.104 0.000 0.906 173 D N -0.858 119.610 120.400 0.114 0.000 2.699 173 D HA -0.178 4.323 4.640 -0.232 0.000 0.239 173 D C 0.446 176.854 176.300 0.178 0.000 1.136 173 D CA 0.890 54.961 54.000 0.118 0.000 0.668 173 D CB -1.320 39.533 40.800 0.089 0.000 1.060 173 D HN 0.491 nan 8.370 nan 0.000 0.429 174 R N 1.040 121.576 120.500 0.060 0.000 2.640 174 R HA 0.050 4.251 4.340 -0.232 0.000 0.270 174 R C 0.229 176.557 176.300 0.047 0.000 1.024 174 R CA 0.208 56.295 56.100 -0.020 0.000 1.085 174 R CB 0.429 30.607 30.300 -0.205 0.000 0.963 174 R HN 0.159 nan 8.270 nan 0.000 0.426 175 D N 2.572 123.022 120.400 0.083 0.000 2.904 175 D HA -0.170 4.331 4.640 -0.232 0.000 0.231 175 D C 1.092 177.455 176.300 0.104 0.000 1.185 175 D CA 0.922 54.982 54.000 0.100 0.000 0.783 175 D CB -0.681 40.148 40.800 0.048 0.000 0.961 175 D HN 0.748 nan 8.370 nan 0.000 0.409 176 c N 0.271 118.983 118.600 0.187 0.000 2.419 176 c HA 0.193 4.624 4.570 -0.232 0.000 0.283 176 c C 2.480 176.611 174.090 0.068 0.000 1.373 176 c CA 0.830 57.235 56.329 0.126 0.000 1.781 176 c CB -0.973 41.611 42.510 0.124 0.000 1.886 176 c HN 0.603 nan 8.230 nan 0.000 0.520 177 A N 0.871 123.726 122.820 0.059 0.000 2.123 177 A HA 0.589 4.770 4.320 -0.232 0.000 0.214 177 A C 1.513 179.084 177.584 -0.022 0.000 1.152 177 A CA 0.812 52.853 52.037 0.007 0.000 0.728 177 A CB -0.715 18.269 19.000 -0.028 0.000 0.814 177 A HN 0.920 nan 8.150 nan 0.000 0.464 178 A N -0.153 122.652 122.820 -0.026 0.000 2.388 178 A HA 0.542 4.723 4.320 -0.232 0.000 0.257 178 A C 1.196 178.799 177.584 0.032 0.000 1.095 178 A CA -0.476 51.554 52.037 -0.013 0.000 0.791 178 A CB 0.104 19.085 19.000 -0.030 0.000 1.029 178 A HN 0.383 nan 8.150 nan 0.000 0.489 179 L N 1.842 123.100 121.223 0.058 0.000 1.908 179 L HA -0.135 4.066 4.340 -0.232 0.000 0.227 179 L C 1.783 178.681 176.870 0.047 0.000 1.087 179 L CA 1.623 56.496 54.840 0.055 0.000 0.797 179 L CB -0.723 41.371 42.059 0.058 0.000 0.893 179 L HN 0.772 nan 8.230 nan 0.000 0.432 180 A N 0.150 123.000 122.820 0.050 0.000 2.347 180 A HA 0.292 4.473 4.320 -0.232 0.000 0.287 180 A C 0.270 177.881 177.584 0.045 0.000 1.199 180 A CA -0.010 52.058 52.037 0.051 0.000 0.851 180 A CB 0.523 19.561 19.000 0.063 0.000 1.118 180 A HN 0.279 nan 8.150 nan 0.000 0.525 181 S N 0.959 116.681 115.700 0.036 0.000 2.573 181 S HA 0.100 4.431 4.470 -0.232 0.000 0.277 181 S C 1.142 175.753 174.600 0.019 0.000 1.346 181 S CA 0.302 58.517 58.200 0.026 0.000 1.034 181 S CB 0.030 63.245 63.200 0.024 0.000 0.879 181 S HN 0.850 nan 8.310 nan 0.000 0.528 182 N N 1.182 119.882 118.700 -0.000 0.000 2.171 182 N HA 0.241 4.843 4.740 -0.232 0.000 0.212 182 N C 0.334 175.806 175.510 -0.063 0.000 1.184 182 N CA -0.244 52.800 53.050 -0.010 0.000 0.888 182 N CB 0.213 38.708 38.487 0.014 0.000 1.038 182 N HN 0.454 nan 8.380 nan 0.000 0.517 183 G N 0.766 109.514 108.800 -0.087 0.000 2.476 183 G HA2 0.247 4.068 3.960 -0.232 0.000 0.269 183 G HA3 0.247 4.068 3.960 -0.232 0.000 0.269 183 G C 0.504 175.330 174.900 -0.123 0.000 1.195 183 G CA -0.549 44.462 45.100 -0.149 0.000 0.843 183 G HN 0.426 nan 8.290 nan 0.000 0.545 184 E N -0.614 119.441 120.200 -0.242 0.000 2.478 184 E HA 0.046 4.257 4.350 -0.232 0.000 0.194 184 E C -0.683 175.923 176.600 0.009 0.000 1.045 184 E CA 0.203 56.484 56.400 -0.199 0.000 0.868 184 E CB 0.095 29.579 29.700 -0.361 0.000 0.885 184 E HN 0.371 nan 8.360 nan 0.000 0.505 185 Y N 1.295 121.571 120.300 -0.040 0.000 2.468 185 Y HA 0.462 4.875 4.550 -0.228 0.000 0.342 185 Y C -0.035 175.859 175.900 -0.009 0.000 1.021 185 Y CA -2.339 55.750 58.100 -0.017 0.000 1.079 185 Y CB 2.117 40.574 38.460 -0.006 0.000 1.226 185 Y HN 0.035 nan 8.280 nan 0.000 0.460 186 S N 1.633 117.435 115.700 0.170 0.000 2.538 186 S HA 0.538 4.869 4.470 -0.232 0.000 0.288 186 S C 0.507 175.138 174.600 0.051 0.000 1.108 186 S CA -0.779 57.473 58.200 0.088 0.000 0.971 186 S CB 0.881 64.118 63.200 0.061 0.000 1.041 186 S HN 0.599 nan 8.310 nan 0.000 0.483 187 I N 2.115 122.706 120.570 0.035 0.000 2.151 187 I HA -0.232 3.799 4.170 -0.232 0.000 0.243 187 I C 2.912 179.027 176.117 -0.003 0.000 1.080 187 I CA 1.893 63.198 61.300 0.008 0.000 1.339 187 I CB -0.826 37.168 38.000 -0.010 0.000 1.039 187 I HN 0.878 nan 8.210 nan 0.000 0.409 188 A N -0.364 122.456 122.820 -0.000 0.000 2.076 188 A HA -0.252 3.929 4.320 -0.232 0.000 0.220 188 A C 1.317 178.899 177.584 -0.004 0.000 1.160 188 A CA 1.902 53.937 52.037 -0.003 0.000 0.653 188 A CB -0.513 18.487 19.000 0.000 0.000 0.801 188 A HN 0.470 nan 8.150 nan 0.000 0.455 189 D N -1.697 118.703 120.400 0.001 0.000 3.018 189 D HA 0.416 4.917 4.640 -0.232 0.000 0.331 189 D C 0.906 177.189 176.300 -0.028 0.000 1.334 189 D CA 0.491 54.487 54.000 -0.005 0.000 0.900 189 D CB -0.641 40.165 40.800 0.011 0.000 1.059 189 D HN 0.407 nan 8.370 nan 0.000 0.498 190 G N 0.640 109.417 108.800 -0.038 0.000 2.203 190 G HA2 -0.334 3.487 3.960 -0.232 0.000 0.263 190 G HA3 -0.334 3.487 3.960 -0.232 0.000 0.263 190 G C 1.276 176.113 174.900 -0.104 0.000 1.012 190 G CA 0.402 45.463 45.100 -0.066 0.000 0.749 190 G HN 0.606 nan 8.290 nan 0.000 0.512 191 G N -0.359 108.399 108.800 -0.070 0.000 2.469 191 G HA2 -0.118 3.703 3.960 -0.232 0.000 0.219 191 G HA3 -0.118 3.703 3.960 -0.232 0.000 0.219 191 G C 1.800 176.670 174.900 -0.050 0.000 1.150 191 G CA 1.940 47.000 45.100 -0.067 0.000 0.763 191 G HN 0.930 nan 8.290 nan 0.000 0.561 192 V N 1.363 121.260 119.914 -0.028 0.000 2.343 192 V HA -0.128 3.853 4.120 -0.232 0.000 0.247 192 V C 3.295 179.370 176.094 -0.031 0.000 1.051 192 V CA 2.082 64.379 62.300 -0.006 0.000 1.036 192 V CB -0.825 30.982 31.823 -0.026 0.000 0.654 192 V HN 0.494 nan 8.190 nan 0.000 0.451 193 A N -0.440 122.328 122.820 -0.087 0.000 1.930 193 A HA -0.183 3.998 4.320 -0.232 0.000 0.217 193 A C 2.273 179.773 177.584 -0.141 0.000 1.175 193 A CA 1.619 53.587 52.037 -0.116 0.000 0.627 193 A CB -0.383 18.556 19.000 -0.101 0.000 0.815 193 A HN 0.532 nan 8.150 nan 0.000 0.443 194 K N -1.830 118.426 120.400 -0.240 0.000 2.147 194 K HA -0.141 4.040 4.320 -0.232 0.000 0.205 194 K C 1.856 178.315 176.600 -0.235 0.000 1.049 194 K CA 1.526 57.544 56.287 -0.448 0.000 0.936 194 K CB -0.282 31.558 32.500 -1.099 0.000 0.722 194 K HN 0.626 nan 8.250 nan 0.000 0.446 195 Y N 2.134 122.338 120.300 -0.160 0.000 2.220 195 Y HA -0.131 4.275 4.550 -0.240 0.000 0.291 195 Y C 1.736 177.710 175.900 0.123 0.000 1.129 195 Y CA 1.410 59.577 58.100 0.113 0.000 1.161 195 Y CB 0.200 38.719 38.460 0.099 0.000 0.997 195 Y HN -0.125 nan 8.280 nan 0.000 0.522 196 K N -0.134 120.239 120.400 -0.045 0.000 2.097 196 K HA -0.222 3.959 4.320 -0.232 0.000 0.206 196 K C 1.822 178.405 176.600 -0.028 0.000 1.049 196 K CA 1.535 57.656 56.287 -0.277 0.000 0.933 196 K CB -0.366 31.773 32.500 -0.602 0.000 0.717 196 K HN 0.332 nan 8.250 nan 0.000 0.442 197 N N 0.821 119.512 118.700 -0.014 0.000 2.142 197 N HA -0.216 4.385 4.740 -0.232 0.000 0.186 197 N C 1.802 177.360 175.510 0.080 0.000 1.023 197 N CA 0.958 54.029 53.050 0.034 0.000 0.852 197 N CB -0.242 38.252 38.487 0.013 0.000 0.998 197 N HN 0.216 nan 8.380 nan 0.000 0.424 198 Y N 0.911 121.185 120.300 -0.043 0.000 2.128 198 Y HA -0.113 4.292 4.550 -0.242 0.000 0.284 198 Y C 1.853 177.691 175.900 -0.103 0.000 1.154 198 Y CA 1.555 59.627 58.100 -0.046 0.000 1.149 198 Y CB -0.297 38.140 38.460 -0.038 0.000 0.976 198 Y HN 0.085 nan 8.280 nan 0.000 0.505 199 I N 0.483 120.933 120.570 -0.200 0.000 2.315 199 I HA -0.246 3.785 4.170 -0.232 0.000 0.248 199 I C 1.758 177.811 176.117 -0.108 0.000 1.117 199 I CA 1.439 62.608 61.300 -0.219 0.000 1.404 199 I CB -1.257 36.762 38.000 0.031 0.000 1.071 199 I HN 0.292 nan 8.210 nan 0.000 0.419 200 D N 0.784 121.190 120.400 0.011 0.000 2.144 200 D HA -0.126 4.375 4.640 -0.232 0.000 0.199 200 D C 2.147 178.414 176.300 -0.055 0.000 0.984 200 D CA 1.490 55.494 54.000 0.006 0.000 0.834 200 D CB -0.193 40.643 40.800 0.060 0.000 0.955 200 D HN 0.286 nan 8.370 nan 0.000 0.465 201 T N 1.283 115.789 114.554 -0.079 0.000 2.708 201 T HA -0.063 4.148 4.350 -0.232 0.000 0.266 201 T C 2.269 176.883 174.700 -0.143 0.000 1.037 201 T CA 0.548 62.595 62.100 -0.089 0.000 1.146 201 T CB -0.131 68.695 68.868 -0.070 0.000 0.865 201 T HN 0.164 nan 8.240 nan 0.000 0.435 202 I N 0.781 121.208 120.570 -0.239 0.000 2.179 202 I HA -0.176 3.855 4.170 -0.232 0.000 0.242 202 I C 2.908 178.921 176.117 -0.172 0.000 1.088 202 I CA 1.274 62.417 61.300 -0.262 0.000 1.357 202 I CB -0.445 37.333 38.000 -0.370 0.000 1.051 202 I HN 0.148 nan 8.210 nan 0.000 0.409 203 R N 0.775 121.188 120.500 -0.145 0.000 2.103 203 R HA -0.226 3.975 4.340 -0.232 0.000 0.242 203 R C 2.345 178.598 176.300 -0.078 0.000 1.142 203 R CA 1.573 57.610 56.100 -0.105 0.000 0.960 203 R CB -0.103 30.135 30.300 -0.103 0.000 0.858 203 R HN 0.371 nan 8.270 nan 0.000 0.439 204 Q N 0.510 120.267 119.800 -0.071 0.000 2.096 204 Q HA -0.155 4.046 4.340 -0.232 0.000 0.204 204 Q C 2.237 178.215 176.000 -0.037 0.000 0.982 204 Q CA 1.557 57.329 55.803 -0.051 0.000 0.850 204 Q CB -0.257 28.454 28.738 -0.044 0.000 0.901 204 Q HN 0.492 nan 8.270 nan 0.000 0.422 205 I N -0.021 120.526 120.570 -0.039 0.000 2.286 205 I HA -0.222 3.809 4.170 -0.232 0.000 0.248 205 I C 2.229 178.380 176.117 0.056 0.000 1.115 205 I CA 0.713 62.022 61.300 0.014 0.000 1.392 205 I CB -0.263 37.698 38.000 -0.065 0.000 1.065 205 I HN -0.036 nan 8.210 nan 0.000 0.418 206 V N 0.198 120.103 119.914 -0.015 0.000 2.515 206 V HA -0.178 3.803 4.120 -0.232 0.000 0.250 206 V C 2.375 178.476 176.094 0.013 0.000 1.058 206 V CA 1.196 63.498 62.300 0.004 0.000 1.064 206 V CB -0.209 31.594 31.823 -0.033 0.000 0.675 206 V HN 0.232 nan 8.190 nan 0.000 0.461 207 V N 0.185 120.088 119.914 -0.018 0.000 2.323 207 V HA -0.253 3.728 4.120 -0.232 0.000 0.244 207 V C 2.476 178.537 176.094 -0.054 0.000 1.041 207 V CA 2.238 64.517 62.300 -0.036 0.000 1.025 207 V CB -0.518 31.276 31.823 -0.049 0.000 0.656 207 V HN 0.696 nan 8.190 nan 0.000 0.451 208 E N -0.200 119.960 120.200 -0.066 0.000 2.118 208 E HA -0.235 3.976 4.350 -0.232 0.000 0.195 208 E C 0.690 177.097 176.600 -0.321 0.000 0.992 208 E CA 1.502 57.788 56.400 -0.188 0.000 0.804 208 E CB -0.075 29.513 29.700 -0.187 0.000 0.741 208 E HN 0.719 nan 8.360 nan 0.000 0.458 209 Y N 0.892 121.160 120.300 -0.053 0.000 2.813 209 Y HA 0.166 4.579 4.550 -0.229 0.000 0.378 209 Y C 1.262 177.140 175.900 -0.037 0.000 1.023 209 Y CA -0.060 58.012 58.100 -0.046 0.000 1.567 209 Y CB 0.641 39.070 38.460 -0.052 0.000 1.492 209 Y HN 0.100 nan 8.280 nan 0.000 0.533 210 S N -1.802 113.916 115.700 0.030 0.000 2.507 210 S HA -0.179 4.152 4.470 -0.232 0.000 0.235 210 S C 1.311 175.927 174.600 0.028 0.000 0.988 210 S CA 1.175 59.387 58.200 0.020 0.000 0.944 210 S CB -0.139 63.051 63.200 -0.016 0.000 0.762 210 S HN 0.660 nan 8.310 nan 0.000 0.526 211 D N 0.921 121.343 120.400 0.038 0.000 2.349 211 D HA 0.104 4.605 4.640 -0.232 0.000 0.224 211 D C 0.436 176.765 176.300 0.049 0.000 1.029 211 D CA 0.030 54.051 54.000 0.035 0.000 0.879 211 D CB -0.093 40.723 40.800 0.028 0.000 0.906 211 D HN 0.448 nan 8.370 nan 0.000 0.528 212 I N 0.635 121.246 120.570 0.067 0.000 2.474 212 I HA 0.241 4.272 4.170 -0.232 0.000 0.294 212 I C 0.040 176.172 176.117 0.026 0.000 1.005 212 I CA -1.371 59.954 61.300 0.042 0.000 1.113 212 I CB 2.128 40.150 38.000 0.036 0.000 1.289 212 I HN -0.297 nan 8.210 nan 0.000 0.436 213 R N 3.862 124.358 120.500 -0.006 0.000 2.296 213 R HA 0.269 4.470 4.340 -0.232 0.000 0.323 213 R C -1.043 175.216 176.300 -0.069 0.000 1.067 213 R CA 0.317 56.393 56.100 -0.040 0.000 0.946 213 R CB 0.299 30.543 30.300 -0.092 0.000 0.991 213 R HN 0.587 nan 8.270 nan 0.000 0.448 214 T N 6.633 121.162 114.554 -0.042 0.000 2.786 214 T HA 0.393 4.604 4.350 -0.232 0.000 0.283 214 T C -0.506 174.157 174.700 -0.062 0.000 0.992 214 T CA -0.654 61.438 62.100 -0.012 0.000 0.954 214 T CB 0.647 69.576 68.868 0.101 0.000 0.934 214 T HN 0.408 nan 8.240 nan 0.000 0.440 215 L N 4.436 125.587 121.223 -0.120 0.000 2.296 215 L HA 0.651 4.853 4.340 -0.232 0.000 0.286 215 L C -0.558 176.397 176.870 0.142 0.000 1.023 215 L CA -0.868 53.931 54.840 -0.068 0.000 0.812 215 L CB 0.844 42.785 42.059 -0.197 0.000 1.223 215 L HN 0.364 nan 8.230 nan 0.000 0.421 216 L N 3.552 124.903 121.223 0.214 0.000 2.354 216 L HA 0.667 4.868 4.340 -0.232 0.000 0.269 216 L C -0.530 176.521 176.870 0.301 0.000 1.005 216 L CA -1.004 54.004 54.840 0.281 0.000 0.819 216 L CB 2.649 44.812 42.059 0.173 0.000 1.311 216 L HN 0.240 nan 8.230 nan 0.000 0.423 217 V N 3.600 123.654 119.914 0.233 0.000 2.435 217 V HA 0.383 4.364 4.120 -0.232 0.000 0.290 217 V C -0.065 176.060 176.094 0.052 0.000 1.030 217 V CA -0.497 61.848 62.300 0.075 0.000 0.881 217 V CB 1.956 33.664 31.823 -0.191 0.000 0.983 217 V HN 0.385 nan 8.190 nan 0.000 0.445 218 I N 4.787 125.400 120.570 0.072 0.000 2.306 218 I HA 0.376 4.407 4.170 -0.232 0.000 0.288 218 I C 0.345 176.518 176.117 0.093 0.000 1.036 218 I CA -0.532 60.827 61.300 0.098 0.000 1.221 218 I CB 0.563 38.632 38.000 0.116 0.000 1.385 218 I HN 0.684 nan 8.210 nan 0.000 0.472 219 E N 4.327 124.610 120.200 0.138 0.000 2.708 219 E HA -0.182 4.029 4.350 -0.232 0.000 0.150 219 E C -2.385 174.291 176.600 0.127 0.000 1.853 219 E CA 0.058 56.570 56.400 0.186 0.000 0.643 219 E CB -1.021 28.758 29.700 0.132 0.000 1.078 219 E HN 0.387 nan 8.360 nan 0.000 0.345 220 P HA 0.102 nan 4.420 nan 0.000 0.269 220 P C -0.121 177.264 177.300 0.141 0.000 1.215 220 P CA 0.893 64.015 63.100 0.037 0.000 0.780 220 P CB 0.683 32.343 31.700 -0.066 0.000 0.898 221 A N 1.011 123.925 122.820 0.156 0.000 2.415 221 A HA -0.157 4.024 4.320 -0.232 0.000 0.292 221 A C 1.121 178.822 177.584 0.196 0.000 1.452 221 A CA 1.332 53.521 52.037 0.252 0.000 0.750 221 A CB -2.250 16.901 19.000 0.250 0.000 1.099 221 A HN 0.618 nan 8.150 nan 0.000 0.391 222 S N -0.702 115.060 115.700 0.103 0.000 3.627 222 S HA 0.314 4.645 4.470 -0.232 0.000 0.190 222 S C 1.540 176.207 174.600 0.113 0.000 0.880 222 S CA 0.487 58.680 58.200 -0.011 0.000 0.894 222 S CB -0.432 62.638 63.200 -0.218 0.000 1.095 222 S HN 0.626 nan 8.310 nan 0.000 0.655 223 L N 2.269 123.559 121.223 0.111 0.000 2.129 223 L HA -0.053 4.148 4.340 -0.232 0.000 0.212 223 L C 3.118 180.022 176.870 0.057 0.000 1.087 223 L CA 1.402 56.337 54.840 0.159 0.000 0.757 223 L CB -0.832 41.409 42.059 0.304 0.000 0.896 223 L HN 0.637 nan 8.230 nan 0.000 0.434 224 A N 0.108 122.896 122.820 -0.054 0.000 1.933 224 A HA -0.207 3.974 4.320 -0.232 0.000 0.218 224 A C 2.072 179.576 177.584 -0.133 0.000 1.175 224 A CA 1.736 53.519 52.037 -0.423 0.000 0.628 224 A CB -0.492 17.735 19.000 -1.288 0.000 0.814 224 A HN 0.454 nan 8.150 nan 0.000 0.444 225 N N 0.303 119.131 118.700 0.213 0.000 2.166 225 N HA -0.080 4.521 4.740 -0.232 0.000 0.186 225 N C 1.559 177.184 175.510 0.192 0.000 1.019 225 N CA 1.276 54.544 53.050 0.364 0.000 0.856 225 N CB -0.414 38.283 38.487 0.349 0.000 0.993 225 N HN 0.522 nan 8.380 nan 0.000 0.426 226 L N 0.662 121.964 121.223 0.131 0.000 2.450 226 L HA -0.056 4.145 4.340 -0.232 0.000 0.224 226 L C 1.902 178.778 176.870 0.009 0.000 1.149 226 L CA 0.362 55.239 54.840 0.061 0.000 0.816 226 L CB -0.185 41.909 42.059 0.059 0.000 0.932 226 L HN -0.027 nan 8.230 nan 0.000 0.449 227 V N -0.843 119.065 119.914 -0.010 0.000 2.599 227 V HA -0.111 3.870 4.120 -0.232 0.000 0.245 227 V C 2.231 178.338 176.094 0.021 0.000 1.046 227 V CA 2.026 64.297 62.300 -0.048 0.000 1.065 227 V CB -0.056 31.684 31.823 -0.139 0.000 0.703 227 V HN 0.629 nan 8.190 nan 0.000 0.464 228 T N -4.356 110.263 114.554 0.109 0.000 2.975 228 T HA 0.163 4.374 4.350 -0.232 0.000 0.261 228 T C 0.790 175.555 174.700 0.108 0.000 0.984 228 T CA -0.061 62.118 62.100 0.133 0.000 0.911 228 T CB -0.001 69.021 68.868 0.258 0.000 1.127 228 T HN 0.316 nan 8.240 nan 0.000 0.514 229 N N 1.107 119.879 118.700 0.120 0.000 2.401 229 N HA 0.394 4.995 4.740 -0.232 0.000 0.264 229 N C 0.929 176.464 175.510 0.042 0.000 1.238 229 N CA -0.116 52.980 53.050 0.078 0.000 0.889 229 N CB 0.627 39.175 38.487 0.102 0.000 1.196 229 N HN 0.342 nan 8.380 nan 0.000 0.511 230 L N -0.322 120.916 121.223 0.026 0.000 2.376 230 L HA 0.023 4.224 4.340 -0.232 0.000 0.219 230 L C 2.215 179.083 176.870 -0.003 0.000 1.133 230 L CA 0.711 55.553 54.840 0.002 0.000 0.816 230 L CB -0.263 41.792 42.059 -0.006 0.000 0.933 230 L HN 0.241 nan 8.230 nan 0.000 0.449 231 G N -0.514 108.287 108.800 0.003 0.000 2.422 231 G HA2 -0.170 3.651 3.960 -0.232 0.000 0.218 231 G HA3 -0.170 3.651 3.960 -0.232 0.000 0.218 231 G C 0.806 175.705 174.900 -0.002 0.000 1.146 231 G CA 0.328 45.427 45.100 -0.002 0.000 0.769 231 G HN 0.277 nan 8.290 nan 0.000 0.547 232 T N 3.418 117.973 114.554 0.003 0.000 2.750 232 T HA 0.249 4.460 4.350 -0.232 0.000 0.286 232 T C -0.907 173.788 174.700 -0.008 0.000 0.911 232 T CA -0.754 61.347 62.100 0.002 0.000 1.130 232 T CB 1.695 70.570 68.868 0.010 0.000 0.873 232 T HN 0.124 nan 8.240 nan 0.000 0.536 233 P HA -0.228 nan 4.420 nan 0.000 0.218 233 P C 1.349 178.631 177.300 -0.031 0.000 1.150 233 P CA 1.242 64.331 63.100 -0.019 0.000 0.841 233 P CB 0.382 32.075 31.700 -0.012 0.000 0.784 234 K N -0.536 119.849 120.400 -0.024 0.000 2.103 234 K HA -0.086 4.095 4.320 -0.232 0.000 0.204 234 K C 2.112 178.666 176.600 -0.077 0.000 1.052 234 K CA 1.401 57.666 56.287 -0.037 0.000 0.945 234 K CB -0.416 32.078 32.500 -0.011 0.000 0.722 234 K HN 0.090 nan 8.250 nan 0.000 0.443 235 c N 0.408 118.973 118.600 -0.058 0.000 2.446 235 c HA -0.014 4.417 4.570 -0.232 0.000 0.277 235 c C 2.832 176.838 174.090 -0.140 0.000 1.275 235 c CA 0.813 57.086 56.329 -0.093 0.000 1.727 235 c CB -0.850 41.658 42.510 -0.005 0.000 2.010 235 c HN 0.638 nan 8.230 nan 0.000 0.486 236 A N 1.421 124.190 122.820 -0.085 0.000 1.883 236 A HA -0.247 3.934 4.320 -0.232 0.000 0.217 236 A C 1.812 179.332 177.584 -0.105 0.000 1.186 236 A CA 2.200 54.189 52.037 -0.079 0.000 0.624 236 A CB -0.911 18.060 19.000 -0.048 0.000 0.822 236 A HN 0.803 nan 8.150 nan 0.000 0.444 237 N N -0.202 118.434 118.700 -0.105 0.000 2.331 237 N HA 0.068 4.669 4.740 -0.232 0.000 0.180 237 N C 1.724 177.136 175.510 -0.163 0.000 1.019 237 N CA 0.748 53.735 53.050 -0.105 0.000 0.881 237 N CB -0.157 38.285 38.487 -0.076 0.000 0.972 237 N HN 0.514 nan 8.380 nan 0.000 0.435 238 A N 1.077 123.737 122.820 -0.267 0.000 1.970 238 A HA -0.147 4.034 4.320 -0.232 0.000 0.216 238 A C 2.065 179.307 177.584 -0.571 0.000 1.170 238 A CA 0.638 52.387 52.037 -0.479 0.000 0.645 238 A CB -0.485 18.053 19.000 -0.769 0.000 0.816 238 A HN 0.298 nan 8.150 nan 0.000 0.447 239 Q N 0.201 119.752 119.800 -0.414 0.000 2.165 239 Q HA -0.308 3.893 4.340 -0.232 0.000 0.215 239 Q C 2.155 178.089 176.000 -0.110 0.000 1.010 239 Q CA 2.695 58.359 55.803 -0.232 0.000 0.896 239 Q CB -0.384 28.283 28.738 -0.119 0.000 0.956 239 Q HN 0.593 nan 8.270 nan 0.000 0.413 240 S N -0.897 114.745 115.700 -0.098 0.000 2.356 240 S HA -0.153 4.178 4.470 -0.232 0.000 0.223 240 S C 1.894 176.487 174.600 -0.013 0.000 1.032 240 S CA 1.376 59.551 58.200 -0.041 0.000 1.005 240 S CB -0.457 62.718 63.200 -0.043 0.000 0.867 240 S HN 0.594 nan 8.310 nan 0.000 0.449 241 A N 0.480 123.281 122.820 -0.032 0.000 1.873 241 A HA 0.029 4.210 4.320 -0.232 0.000 0.215 241 A C 2.017 179.671 177.584 0.116 0.000 1.186 241 A CA 1.445 53.494 52.037 0.020 0.000 0.616 241 A CB -1.139 17.865 19.000 0.007 0.000 0.823 241 A HN 0.628 nan 8.150 nan 0.000 0.442 242 Y N 0.227 120.486 120.300 -0.067 0.000 2.081 242 Y HA -0.207 4.212 4.550 -0.219 0.000 0.280 242 Y C 2.317 178.200 175.900 -0.027 0.000 1.163 242 Y CA 1.051 59.112 58.100 -0.066 0.000 1.135 242 Y CB -1.159 37.286 38.460 -0.024 0.000 0.970 242 Y HN 0.197 nan 8.280 nan 0.000 0.498 243 L N -0.356 120.973 121.223 0.176 0.000 2.046 243 L HA -0.228 3.973 4.340 -0.232 0.000 0.208 243 L C 2.468 179.395 176.870 0.095 0.000 1.077 243 L CA 1.838 56.746 54.840 0.113 0.000 0.747 243 L CB -0.575 41.529 42.059 0.076 0.000 0.896 243 L HN 0.220 nan 8.230 nan 0.000 0.432 244 E N -0.142 120.105 120.200 0.079 0.000 2.017 244 E HA -0.245 3.966 4.350 -0.232 0.000 0.193 244 E C 2.339 179.008 176.600 0.116 0.000 0.997 244 E CA 2.129 58.575 56.400 0.078 0.000 0.804 244 E CB -0.144 29.583 29.700 0.045 0.000 0.757 244 E HN 0.488 nan 8.360 nan 0.000 0.448 245 C N 0.436 119.780 119.300 0.073 0.000 2.425 245 C HA -0.060 4.261 4.460 -0.232 0.000 0.277 245 C C 2.588 177.722 174.990 0.240 0.000 1.280 245 C CA 0.481 59.553 59.018 0.091 0.000 1.744 245 C CB -0.866 26.633 27.740 -0.401 0.000 1.989 245 C HN 0.515 nan 8.230 nan 0.000 0.491 246 I N 1.538 122.192 120.570 0.140 0.000 2.676 246 I HA -0.149 3.882 4.170 -0.232 0.000 0.259 246 I C 2.540 178.762 176.117 0.175 0.000 1.194 246 I CA 1.059 62.463 61.300 0.173 0.000 1.473 246 I CB -0.625 37.447 38.000 0.121 0.000 1.096 246 I HN 0.545 nan 8.210 nan 0.000 0.443 247 N N 0.625 119.423 118.700 0.165 0.000 2.300 247 N HA -0.236 4.365 4.740 -0.232 0.000 0.179 247 N C 2.101 177.703 175.510 0.155 0.000 1.016 247 N CA 1.054 54.179 53.050 0.125 0.000 0.876 247 N CB 0.034 38.582 38.487 0.101 0.000 0.979 247 N HN 0.319 nan 8.380 nan 0.000 0.432 248 Y N 1.492 121.852 120.300 0.101 0.000 2.184 248 Y HA 0.035 4.444 4.550 -0.235 0.000 0.290 248 Y C 2.509 178.464 175.900 0.093 0.000 1.129 248 Y CA 1.676 59.834 58.100 0.097 0.000 1.144 248 Y CB -0.498 38.049 38.460 0.144 0.000 0.995 248 Y HN 0.156 nan 8.280 nan 0.000 0.513 249 A N -0.491 122.513 122.820 0.305 0.000 1.865 249 A HA -0.192 3.989 4.320 -0.232 0.000 0.217 249 A C 2.295 179.909 177.584 0.049 0.000 1.191 249 A CA 2.291 54.438 52.037 0.182 0.000 0.623 249 A CB -1.400 17.781 19.000 0.301 0.000 0.826 249 A HN 0.305 nan 8.150 nan 0.000 0.444 250 V N 0.641 120.595 119.914 0.067 0.000 2.490 250 V HA -0.228 3.753 4.120 -0.232 0.000 0.250 250 V C 2.873 178.943 176.094 -0.039 0.000 1.061 250 V CA 2.428 64.740 62.300 0.020 0.000 1.064 250 V CB -1.258 30.584 31.823 0.031 0.000 0.670 250 V HN 0.882 nan 8.190 nan 0.000 0.461 251 T N -3.852 110.659 114.554 -0.071 0.000 3.044 251 T HA -0.060 4.151 4.350 -0.232 0.000 0.255 251 T C 1.743 176.342 174.700 -0.168 0.000 1.073 251 T CA 0.328 62.359 62.100 -0.114 0.000 1.125 251 T CB -0.055 68.746 68.868 -0.111 0.000 0.908 251 T HN 0.295 nan 8.240 nan 0.000 0.480 252 Q N 0.651 120.302 119.800 -0.248 0.000 2.311 252 Q HA 0.300 4.501 4.340 -0.232 0.000 0.203 252 Q C 1.809 177.704 176.000 -0.174 0.000 0.954 252 Q CA 0.658 56.282 55.803 -0.298 0.000 0.885 252 Q CB -0.072 28.345 28.738 -0.536 0.000 0.963 252 Q HN 0.540 nan 8.270 nan 0.000 0.471 253 L N 0.530 121.682 121.223 -0.118 0.000 2.667 253 L HA 0.152 4.353 4.340 -0.232 0.000 0.232 253 L C 0.516 177.354 176.870 -0.054 0.000 1.138 253 L CA -0.323 54.471 54.840 -0.077 0.000 0.921 253 L CB 0.096 42.125 42.059 -0.051 0.000 1.180 253 L HN -0.025 nan 8.230 nan 0.000 0.487 254 N N 1.948 120.609 118.700 -0.065 0.000 2.671 254 N HA 0.202 4.803 4.740 -0.232 0.000 0.274 254 N C -0.928 174.551 175.510 -0.052 0.000 1.188 254 N CA 0.368 53.387 53.050 -0.052 0.000 1.065 254 N CB -0.131 38.317 38.487 -0.065 0.000 1.415 254 N HN 0.192 nan 8.380 nan 0.000 0.511 255 L N 3.165 124.367 121.223 -0.036 0.000 2.341 255 L HA 0.495 4.696 4.340 -0.232 0.000 0.267 255 L C -1.288 175.566 176.870 -0.026 0.000 1.009 255 L CA -2.353 52.466 54.840 -0.035 0.000 0.819 255 L CB 2.001 44.043 42.059 -0.029 0.000 1.323 255 L HN 0.202 nan 8.230 nan 0.000 0.425 256 P HA -0.165 nan 4.420 nan 0.000 0.217 256 P C 0.468 177.759 177.300 -0.015 0.000 1.148 256 P CA 1.244 64.302 63.100 -0.070 0.000 0.834 256 P CB 0.023 31.682 31.700 -0.068 0.000 0.783 257 N N -1.460 117.264 118.700 0.039 0.000 2.251 257 N HA 0.049 4.650 4.740 -0.232 0.000 0.217 257 N C -0.394 175.191 175.510 0.125 0.000 1.124 257 N CA 0.042 53.154 53.050 0.102 0.000 0.843 257 N CB -0.058 38.463 38.487 0.056 0.000 1.024 257 N HN -0.014 nan 8.380 nan 0.000 0.501 258 V N 0.371 120.368 119.914 0.140 0.000 2.667 258 V HA 0.823 4.804 4.120 -0.232 0.000 0.308 258 V C -0.337 175.836 176.094 0.132 0.000 1.048 258 V CA -1.075 61.279 62.300 0.090 0.000 0.928 258 V CB 1.589 33.434 31.823 0.038 0.000 1.004 258 V HN 0.372 nan 8.190 nan 0.000 0.444 259 A N 5.082 127.886 122.820 -0.026 0.000 2.385 259 A HA 0.851 5.032 4.320 -0.232 0.000 0.290 259 A C -0.834 176.628 177.584 -0.205 0.000 1.094 259 A CA -0.491 51.455 52.037 -0.151 0.000 0.729 259 A CB 1.139 19.896 19.000 -0.404 0.000 1.194 259 A HN 0.767 nan 8.150 nan 0.000 0.442 260 M N 1.538 120.996 119.600 -0.237 0.000 2.537 260 M HA 0.568 4.909 4.480 -0.232 0.000 0.324 260 M C -1.610 174.474 176.300 -0.360 0.000 1.187 260 M CA -0.361 54.840 55.300 -0.165 0.000 0.993 260 M CB 1.851 34.434 32.600 -0.029 0.000 1.666 260 M HN 0.668 nan 8.290 nan 0.000 0.461 261 Y N 2.095 122.436 120.300 0.069 0.000 2.322 261 Y HA 0.421 4.831 4.550 -0.234 0.000 0.324 261 Y C -0.694 175.199 175.900 -0.011 0.000 1.027 261 Y CA -0.629 57.481 58.100 0.018 0.000 1.179 261 Y CB 1.213 39.673 38.460 0.001 0.000 1.136 261 Y HN 0.493 nan 8.280 nan 0.000 0.449 262 L N 3.582 124.871 121.223 0.110 0.000 2.410 262 L HA 0.109 4.310 4.340 -0.232 0.000 0.273 262 L C 0.324 177.151 176.870 -0.072 0.000 1.144 262 L CA -0.077 54.782 54.840 0.032 0.000 0.863 262 L CB 0.509 42.588 42.059 0.034 0.000 1.140 262 L HN 0.683 nan 8.230 nan 0.000 0.463 263 D N 3.104 123.484 120.400 -0.033 0.000 2.533 263 D HA 0.139 4.640 4.640 -0.232 0.000 0.236 263 D C 0.243 176.470 176.300 -0.122 0.000 1.137 263 D CA 0.393 54.363 54.000 -0.050 0.000 0.867 263 D CB 0.968 41.765 40.800 -0.005 0.000 1.170 263 D HN 0.601 nan 8.370 nan 0.000 0.474 264 A N 3.569 126.325 122.820 -0.106 0.000 2.674 264 A HA 0.628 4.809 4.320 -0.232 0.000 0.286 264 A C 1.042 178.677 177.584 0.085 0.000 0.980 264 A CA 0.259 52.236 52.037 -0.101 0.000 1.028 264 A CB -0.284 18.548 19.000 -0.280 0.000 1.199 264 A HN 0.996 nan 8.150 nan 0.000 0.499 265 G N 0.786 109.577 108.800 -0.016 0.000 2.596 265 G HA2 -0.074 3.747 3.960 -0.232 0.000 0.295 265 G HA3 -0.074 3.747 3.960 -0.232 0.000 0.295 265 G C 0.017 175.056 174.900 0.232 0.000 1.240 265 G CA 1.247 46.331 45.100 -0.027 0.000 0.985 265 G HN 2.346 nan 8.290 nan 0.000 0.555 266 H N -4.088 115.026 119.070 0.073 0.000 2.905 266 H HA 0.787 5.198 4.556 -0.241 0.000 0.280 266 H C 1.247 176.299 175.328 -0.460 0.000 1.445 266 H CA 0.528 56.566 56.048 -0.017 0.000 1.165 266 H CB 0.686 30.519 29.762 0.118 0.000 1.857 266 H HN 1.391 nan 8.280 nan 0.000 0.567 267 A N 0.192 122.933 122.820 -0.132 0.000 1.892 267 A HA -0.061 4.120 4.320 -0.232 0.000 0.218 267 A C 2.184 179.512 177.584 -0.427 0.000 1.188 267 A CA 2.155 54.030 52.037 -0.270 0.000 0.631 267 A CB -1.656 17.452 19.000 0.180 0.000 0.822 267 A HN 0.977 nan 8.150 nan 0.000 0.447 268 G N -3.473 104.955 108.800 -0.620 0.000 2.956 268 G HA2 0.065 3.886 3.960 -0.232 0.000 0.207 268 G HA3 0.065 3.886 3.960 -0.232 0.000 0.207 268 G C 0.944 175.564 174.900 -0.465 0.000 1.162 268 G CA 0.744 44.879 45.100 -1.608 0.000 0.796 268 G HN 0.592 nan 8.290 nan 0.000 0.527 269 W N -0.122 120.783 121.300 -0.658 0.000 3.705 269 W HA 0.354 4.864 4.660 -0.252 0.000 0.224 269 W C 1.512 177.941 176.519 -0.149 0.000 0.882 269 W CA 0.415 57.512 57.345 -0.414 0.000 2.321 269 W CB -0.299 28.732 29.460 -0.715 0.000 1.107 269 W HN 0.031 nan 8.180 nan 0.000 0.692 270 L N 0.742 121.871 121.223 -0.157 0.000 2.616 270 L HA 0.297 4.498 4.340 -0.232 0.000 0.229 270 L C 2.236 179.031 176.870 -0.125 0.000 1.110 270 L CA 0.700 55.459 54.840 -0.135 0.000 0.884 270 L CB -0.686 41.280 42.059 -0.154 0.000 1.115 270 L HN 0.103 nan 8.230 nan 0.000 0.481 271 G N -0.128 108.436 108.800 -0.392 0.000 2.422 271 G HA2 -0.190 3.631 3.960 -0.232 0.000 0.218 271 G HA3 -0.190 3.631 3.960 -0.232 0.000 0.218 271 G C 0.169 175.051 174.900 -0.030 0.000 1.140 271 G CA -0.341 44.584 45.100 -0.291 0.000 0.775 271 G HN 0.176 nan 8.290 nan 0.000 0.545 272 W N 0.915 122.198 121.300 -0.028 0.000 2.314 272 W HA 0.274 4.793 4.660 -0.236 0.000 0.339 272 W C -1.171 175.382 176.519 0.055 0.000 1.293 272 W CA -1.550 55.821 57.345 0.042 0.000 1.288 272 W CB 0.149 29.631 29.460 0.037 0.000 1.186 272 W HN 0.041 nan 8.180 nan 0.000 0.566 273 P HA -0.325 nan 4.420 nan 0.000 0.216 273 P C 1.455 178.861 177.300 0.176 0.000 1.157 273 P CA 3.149 66.367 63.100 0.196 0.000 0.880 273 P CB -0.029 31.776 31.700 0.175 0.000 0.791 274 A N -0.992 121.940 122.820 0.187 0.000 2.015 274 A HA -0.173 4.008 4.320 -0.232 0.000 0.219 274 A C 1.967 179.614 177.584 0.104 0.000 1.163 274 A CA 1.610 53.721 52.037 0.122 0.000 0.646 274 A CB -1.051 18.003 19.000 0.089 0.000 0.806 274 A HN 0.159 nan 8.150 nan 0.000 0.448 275 N N -0.505 118.278 118.700 0.139 0.000 2.392 275 N HA -0.022 4.579 4.740 -0.232 0.000 0.177 275 N C 1.676 177.241 175.510 0.092 0.000 1.066 275 N CA 0.609 53.718 53.050 0.099 0.000 0.895 275 N CB -0.243 38.316 38.487 0.121 0.000 0.988 275 N HN 0.636 nan 8.380 nan 0.000 0.457 276 Q N 0.917 120.798 119.800 0.134 0.000 1.956 276 Q HA -0.204 3.997 4.340 -0.232 0.000 0.208 276 Q C 1.285 177.357 176.000 0.120 0.000 0.998 276 Q CA 1.898 57.793 55.803 0.153 0.000 0.855 276 Q CB -0.247 28.589 28.738 0.163 0.000 0.928 276 Q HN 0.258 nan 8.270 nan 0.000 0.418 277 D N -0.265 120.203 120.400 0.113 0.000 2.092 277 D HA -0.116 4.385 4.640 -0.232 0.000 0.193 277 D C -0.943 175.361 176.300 0.006 0.000 0.994 277 D CA 1.268 55.342 54.000 0.124 0.000 0.828 277 D CB -0.760 40.131 40.800 0.151 0.000 0.963 277 D HN 0.091 nan 8.370 nan 0.000 0.450 278 P HA -0.127 nan 4.420 nan 0.000 0.217 278 P C 0.812 178.008 177.300 -0.173 0.000 1.148 278 P CA 1.973 65.020 63.100 -0.089 0.000 0.828 278 P CB -0.080 31.590 31.700 -0.051 0.000 0.783 279 A N -0.394 122.334 122.820 -0.154 0.000 1.898 279 A HA 0.090 4.271 4.320 -0.232 0.000 0.214 279 A C 2.269 179.626 177.584 -0.378 0.000 1.183 279 A CA 1.507 53.346 52.037 -0.329 0.000 0.622 279 A CB -1.408 17.506 19.000 -0.142 0.000 0.824 279 A HN 0.172 nan 8.150 nan 0.000 0.444 280 A N -0.812 121.981 122.820 -0.046 0.000 1.969 280 A HA -0.158 4.023 4.320 -0.232 0.000 0.218 280 A C 2.129 179.709 177.584 -0.005 0.000 1.169 280 A CA 1.655 53.773 52.037 0.136 0.000 0.635 280 A CB -0.464 18.690 19.000 0.257 0.000 0.810 280 A HN 0.634 nan 8.150 nan 0.000 0.445 281 Q N -0.978 118.633 119.800 -0.315 0.000 2.046 281 Q HA -0.150 4.051 4.340 -0.232 0.000 0.200 281 Q C 2.020 177.895 176.000 -0.207 0.000 0.975 281 Q CA 1.555 57.050 55.803 -0.514 0.000 0.836 281 Q CB -0.220 28.168 28.738 -0.584 0.000 0.896 281 Q HN 0.567 nan 8.270 nan 0.000 0.428 282 L N 0.063 121.133 121.223 -0.255 0.000 2.017 282 L HA -0.153 4.048 4.340 -0.232 0.000 0.208 282 L C 1.796 178.623 176.870 -0.071 0.000 1.073 282 L CA 1.781 56.488 54.840 -0.222 0.000 0.745 282 L CB -0.707 41.127 42.059 -0.373 0.000 0.894 282 L HN 0.191 nan 8.230 nan 0.000 0.432 283 F N 0.278 120.297 119.950 0.115 0.000 2.134 283 F HA -0.064 4.331 4.527 -0.221 0.000 0.299 283 F C 2.620 178.608 175.800 0.313 0.000 1.097 283 F CA 0.989 59.130 58.000 0.235 0.000 1.264 283 F CB -1.683 37.491 39.000 0.290 0.000 1.001 283 F HN 0.203 nan 8.300 nan 0.000 0.479 284 A N 0.114 123.225 122.820 0.485 0.000 1.972 284 A HA -0.217 3.964 4.320 -0.232 0.000 0.219 284 A C 2.053 179.780 177.584 0.238 0.000 1.169 284 A CA 1.955 54.253 52.037 0.436 0.000 0.635 284 A CB -1.133 18.107 19.000 0.400 0.000 0.810 284 A HN 0.518 nan 8.150 nan 0.000 0.446 285 N N -0.330 118.458 118.700 0.147 0.000 2.142 285 N HA -0.101 4.500 4.740 -0.232 0.000 0.186 285 N C 1.590 177.131 175.510 0.052 0.000 1.023 285 N CA 1.240 54.332 53.050 0.070 0.000 0.852 285 N CB -0.177 38.326 38.487 0.027 0.000 0.998 285 N HN 0.266 nan 8.380 nan 0.000 0.424 286 V N 0.788 120.758 119.914 0.093 0.000 2.295 286 V HA -0.258 3.723 4.120 -0.232 0.000 0.246 286 V C 1.945 178.035 176.094 -0.007 0.000 1.049 286 V CA 1.564 63.907 62.300 0.072 0.000 1.024 286 V CB -0.711 31.203 31.823 0.152 0.000 0.648 286 V HN 0.369 nan 8.190 nan 0.000 0.447 287 Y N 1.270 121.439 120.300 -0.218 0.000 2.145 287 Y HA -0.233 4.178 4.550 -0.232 0.000 0.286 287 Y C 2.477 178.187 175.900 -0.317 0.000 1.145 287 Y CA 1.858 59.668 58.100 -0.484 0.000 1.148 287 Y CB -0.247 37.537 38.460 -1.126 0.000 0.981 287 Y HN 0.165 nan 8.280 nan 0.000 0.507 288 K N -0.283 119.944 120.400 -0.289 0.000 2.057 288 K HA -0.185 3.996 4.320 -0.232 0.000 0.206 288 K C 1.951 178.420 176.600 -0.217 0.000 1.050 288 K CA 1.325 57.440 56.287 -0.288 0.000 0.935 288 K CB -0.357 32.091 32.500 -0.086 0.000 0.715 288 K HN 0.240 nan 8.250 nan 0.000 0.439 289 N N 1.020 119.643 118.700 -0.129 0.000 2.364 289 N HA -0.130 4.471 4.740 -0.232 0.000 0.183 289 N C 1.010 176.454 175.510 -0.110 0.000 1.022 289 N CA 1.090 54.089 53.050 -0.086 0.000 0.883 289 N CB 0.032 38.497 38.487 -0.036 0.000 0.965 289 N HN 0.172 nan 8.380 nan 0.000 0.438 290 A N -1.157 121.561 122.820 -0.170 0.000 2.337 290 A HA 0.348 4.529 4.320 -0.232 0.000 0.227 290 A C 0.643 178.085 177.584 -0.236 0.000 1.259 290 A CA 0.225 52.160 52.037 -0.169 0.000 0.870 290 A CB -0.214 18.692 19.000 -0.157 0.000 0.927 290 A HN 0.105 nan 8.150 nan 0.000 0.497 291 S N -0.301 115.239 115.700 -0.266 0.000 3.698 291 S HA -0.164 4.167 4.470 -0.232 0.000 0.338 291 S C 0.468 174.837 174.600 -0.384 0.000 1.089 291 S CA 0.666 58.707 58.200 -0.266 0.000 0.991 291 S CB -2.337 60.762 63.200 -0.169 0.000 0.909 291 S HN 1.575 nan 8.310 nan 0.000 0.485 292 S N -1.166 114.098 115.700 -0.726 0.000 3.524 292 S HA -0.144 4.187 4.470 -0.232 0.000 0.377 292 S C -1.759 172.568 174.600 -0.455 0.000 0.949 292 S CA 0.569 58.136 58.200 -1.055 0.000 1.264 292 S CB -1.307 61.542 63.200 -0.584 0.000 0.918 292 S HN 0.591 nan 8.310 nan 0.000 0.517 293 P HA 0.075 nan 4.420 nan 0.000 0.264 293 P C 1.006 178.312 177.300 0.011 0.000 1.183 293 P CA -0.223 62.809 63.100 -0.114 0.000 0.763 293 P CB 0.519 32.168 31.700 -0.084 0.000 0.807 294 R N 3.393 123.888 120.500 -0.008 0.000 2.148 294 R HA -0.071 4.130 4.340 -0.232 0.000 0.223 294 R C 1.610 177.931 176.300 0.034 0.000 1.088 294 R CA 1.394 57.504 56.100 0.017 0.000 0.985 294 R CB -0.464 29.811 30.300 -0.042 0.000 0.880 294 R HN 0.534 nan 8.270 nan 0.000 0.451 295 A N 0.778 123.611 122.820 0.020 0.000 2.119 295 A HA -0.015 4.166 4.320 -0.232 0.000 0.216 295 A C 0.897 178.501 177.584 0.033 0.000 1.152 295 A CA 0.144 52.208 52.037 0.044 0.000 0.708 295 A CB -0.053 18.959 19.000 0.019 0.000 0.805 295 A HN 0.245 nan 8.150 nan 0.000 0.460 296 L N 0.641 121.903 121.223 0.065 0.000 2.356 296 L HA 0.331 4.532 4.340 -0.232 0.000 0.282 296 L C 1.374 178.339 176.870 0.158 0.000 1.132 296 L CA -0.076 54.817 54.840 0.089 0.000 0.923 296 L CB 0.115 42.255 42.059 0.136 0.000 1.278 296 L HN 0.414 nan 8.230 nan 0.000 0.436 297 R N 2.885 123.371 120.500 -0.024 0.000 2.119 297 R HA 0.302 4.503 4.340 -0.232 0.000 0.222 297 R C 0.742 177.100 176.300 0.097 0.000 1.088 297 R CA 1.091 57.203 56.100 0.019 0.000 0.984 297 R CB 0.152 30.351 30.300 -0.169 0.000 0.884 297 R HN 0.721 nan 8.270 nan 0.000 0.447 298 G N -0.849 107.977 108.800 0.042 0.000 2.485 298 G HA2 0.271 4.092 3.960 -0.232 0.000 0.182 298 G HA3 0.271 4.092 3.960 -0.232 0.000 0.182 298 G C -1.750 173.046 174.900 -0.174 0.000 1.172 298 G CA -0.739 44.214 45.100 -0.246 0.000 0.996 298 G HN 0.044 nan 8.290 nan 0.000 0.496 299 L N 0.258 121.190 121.223 -0.485 0.000 2.323 299 L HA 0.835 5.036 4.340 -0.232 0.000 0.265 299 L C 0.125 176.913 176.870 -0.138 0.000 1.012 299 L CA -1.105 53.535 54.840 -0.334 0.000 0.820 299 L CB 2.286 43.998 42.059 -0.579 0.000 1.334 299 L HN 0.842 nan 8.230 nan 0.000 0.427 300 A N 0.599 123.377 122.820 -0.070 0.000 2.330 300 A HA 0.804 4.985 4.320 -0.232 0.000 0.327 300 A C -0.288 177.304 177.584 0.014 0.000 1.155 300 A CA -0.389 51.602 52.037 -0.076 0.000 0.803 300 A CB 1.336 20.268 19.000 -0.113 0.000 1.208 300 A HN 0.709 nan 8.150 nan 0.000 0.477 301 T N -0.885 113.710 114.554 0.069 0.000 2.930 301 T HA 0.533 4.744 4.350 -0.232 0.000 0.290 301 T C 0.360 175.158 174.700 0.162 0.000 1.052 301 T CA -0.152 62.060 62.100 0.187 0.000 1.017 301 T CB 1.255 70.311 68.868 0.312 0.000 1.137 301 T HN 1.095 nan 8.240 nan 0.000 0.511 302 N N -0.669 118.173 118.700 0.237 0.000 2.778 302 N HA -0.160 4.441 4.740 -0.232 0.000 0.249 302 N C -0.219 175.324 175.510 0.055 0.000 1.069 302 N CA 0.890 54.030 53.050 0.150 0.000 0.831 302 N CB -1.628 36.947 38.487 0.146 0.000 1.142 302 N HN 0.691 nan 8.380 nan 0.000 0.573 303 V N 0.541 120.496 119.914 0.069 0.000 2.509 303 V HA 0.234 4.215 4.120 -0.232 0.000 0.297 303 V C 1.677 177.793 176.094 0.035 0.000 1.014 303 V CA 1.043 63.365 62.300 0.037 0.000 1.127 303 V CB 0.007 31.842 31.823 0.020 0.000 0.925 303 V HN 0.635 nan 8.190 nan 0.000 0.480 304 A N 3.133 125.947 122.820 -0.009 0.000 2.979 304 A HA -0.262 3.919 4.320 -0.232 0.000 0.260 304 A C 0.563 177.951 177.584 -0.326 0.000 1.282 304 A CA 1.613 53.579 52.037 -0.117 0.000 0.971 304 A CB -2.162 16.804 19.000 -0.057 0.000 1.124 304 A HN 0.879 nan 8.150 nan 0.000 0.826 305 N N -2.951 115.542 118.700 -0.345 0.000 2.879 305 N HA 0.766 5.367 4.740 -0.232 0.000 0.329 305 N C 0.405 175.495 175.510 -0.699 0.000 1.337 305 N CA -0.135 52.584 53.050 -0.552 0.000 0.844 305 N CB 0.507 38.780 38.487 -0.357 0.000 1.236 305 N HN 0.199 nan 8.380 nan 0.000 0.601 306 Y N -1.672 118.627 120.300 -0.003 0.000 2.563 306 Y HA 0.419 4.852 4.550 -0.196 0.000 0.250 306 Y C -0.214 175.745 175.900 0.099 0.000 1.126 306 Y CA -0.750 57.373 58.100 0.038 0.000 1.231 306 Y CB -0.205 38.271 38.460 0.026 0.000 1.288 306 Y HN 0.237 nan 8.280 nan 0.000 0.537 307 N N 1.723 120.573 118.700 0.251 0.000 2.329 307 N HA 0.066 4.667 4.740 -0.232 0.000 0.237 307 N C 0.567 176.238 175.510 0.268 0.000 1.258 307 N CA 0.850 54.087 53.050 0.312 0.000 0.866 307 N CB 0.818 39.521 38.487 0.361 0.000 1.102 307 N HN 0.411 nan 8.380 nan 0.000 0.440 308 G N -0.141 108.815 108.800 0.259 0.000 2.476 308 G HA2 0.087 3.908 3.960 -0.232 0.000 0.286 308 G HA3 0.087 3.908 3.960 -0.232 0.000 0.286 308 G C 0.750 175.831 174.900 0.300 0.000 1.177 308 G CA -0.796 44.450 45.100 0.244 0.000 0.870 308 G HN 0.765 nan 8.290 nan 0.000 0.528 309 W N 1.937 123.313 121.300 0.126 0.000 2.381 309 W HA -0.108 4.414 4.660 -0.230 0.000 0.321 309 W C 0.850 177.430 176.519 0.101 0.000 1.196 309 W CA 1.423 58.861 57.345 0.156 0.000 1.304 309 W CB 0.283 29.879 29.460 0.227 0.000 1.166 309 W HN 0.636 nan 8.180 nan 0.000 0.473 310 N N 0.366 118.943 118.700 -0.206 0.000 2.377 310 N HA 0.076 4.676 4.740 -0.232 0.000 0.259 310 N C 0.065 175.502 175.510 -0.122 0.000 1.332 310 N CA -0.052 52.761 53.050 -0.395 0.000 0.877 310 N CB -1.424 36.764 38.487 -0.499 0.000 1.299 310 N HN 0.267 nan 8.380 nan 0.000 0.501 311 I N -1.311 119.262 120.570 0.004 0.000 2.948 311 I HA -0.031 4.000 4.170 -0.232 0.000 0.303 311 I C 1.163 177.345 176.117 0.109 0.000 1.224 311 I CA 0.322 61.663 61.300 0.069 0.000 1.442 311 I CB 0.420 38.484 38.000 0.108 0.000 1.328 311 I HN 0.142 nan 8.210 nan 0.000 0.578 312 T N 0.694 115.293 114.554 0.074 0.000 3.067 312 T HA 0.122 4.333 4.350 -0.232 0.000 0.257 312 T C 0.732 175.480 174.700 0.080 0.000 1.105 312 T CA 0.051 62.200 62.100 0.080 0.000 1.104 312 T CB -0.100 68.779 68.868 0.018 0.000 0.925 312 T HN 0.608 nan 8.240 nan 0.000 0.498 313 S N 3.430 119.126 115.700 -0.006 0.000 2.519 313 S HA 0.545 4.876 4.470 -0.232 0.000 0.309 313 S C -2.790 171.564 174.600 -0.411 0.000 1.100 313 S CA -1.254 56.833 58.200 -0.187 0.000 1.059 313 S CB 1.873 64.981 63.200 -0.154 0.000 1.008 313 S HN 0.284 nan 8.310 nan 0.000 0.478 314 P HA 0.314 nan 4.420 nan 0.000 0.276 314 P C -2.789 174.122 177.300 -0.648 0.000 1.235 314 P CA -1.267 61.152 63.100 -1.135 0.000 0.772 314 P CB -0.291 30.583 31.700 -1.377 0.000 0.871 315 P HA 0.037 nan 4.420 nan 0.000 0.274 315 P C 1.379 178.196 177.300 -0.805 0.000 1.237 315 P CA -0.156 62.476 63.100 -0.779 0.000 0.793 315 P CB 0.353 31.357 31.700 -1.159 0.000 0.977 316 S N 1.510 116.809 115.700 -0.668 0.000 2.359 316 S HA -0.282 4.049 4.470 -0.232 0.000 0.224 316 S C 1.819 176.211 174.600 -0.347 0.000 1.035 316 S CA 1.724 59.676 58.200 -0.412 0.000 1.018 316 S CB -1.841 61.212 63.200 -0.244 0.000 0.876 316 S HN 0.577 nan 8.310 nan 0.000 0.448 317 Y N 2.979 123.177 120.300 -0.170 0.000 2.556 317 Y HA 0.104 4.516 4.550 -0.230 0.000 0.290 317 Y C 2.248 178.052 175.900 -0.160 0.000 1.149 317 Y CA 0.691 58.725 58.100 -0.110 0.000 1.329 317 Y CB -1.971 36.439 38.460 -0.083 0.000 0.975 317 Y HN 0.481 nan 8.280 nan 0.000 0.561 318 T N -2.904 111.413 114.554 -0.395 0.000 3.122 318 T HA 0.009 4.220 4.350 -0.232 0.000 0.250 318 T C 0.669 175.303 174.700 -0.111 0.000 1.067 318 T CA -0.421 61.367 62.100 -0.520 0.000 0.966 318 T CB -0.223 68.025 68.868 -1.033 0.000 1.002 318 T HN 0.389 nan 8.240 nan 0.000 0.542 319 Q N 1.246 121.015 119.800 -0.052 0.000 2.398 319 Q HA 0.164 4.365 4.340 -0.232 0.000 0.329 319 Q C 1.396 177.500 176.000 0.172 0.000 1.079 319 Q CA 1.876 57.688 55.803 0.015 0.000 1.041 319 Q CB -0.231 28.521 28.738 0.024 0.000 1.084 319 Q HN 0.771 nan 8.270 nan 0.000 0.386 320 G N 4.000 112.878 108.800 0.130 0.000 2.279 320 G HA2 -0.263 3.558 3.960 -0.232 0.000 0.223 320 G HA3 -0.263 3.558 3.960 -0.232 0.000 0.223 320 G C 0.183 175.196 174.900 0.188 0.000 1.015 320 G CA 0.133 45.382 45.100 0.247 0.000 0.621 320 G HN 0.639 nan 8.290 nan 0.000 0.506 321 N N 1.239 119.889 118.700 -0.084 0.000 2.426 321 N HA 0.671 5.272 4.740 -0.232 0.000 0.257 321 N C 1.245 176.714 175.510 -0.069 0.000 1.002 321 N CA 0.608 53.443 53.050 -0.358 0.000 0.942 321 N CB 1.259 39.210 38.487 -0.894 0.000 1.112 321 N HN 0.539 nan 8.380 nan 0.000 0.499 322 A N 3.130 125.947 122.820 -0.005 0.000 2.067 322 A HA 0.008 4.189 4.320 -0.232 0.000 0.219 322 A C 0.616 178.236 177.584 0.060 0.000 1.158 322 A CA 0.728 52.804 52.037 0.065 0.000 0.661 322 A CB 0.073 19.105 19.000 0.053 0.000 0.801 322 A HN 0.431 nan 8.150 nan 0.000 0.452 323 V N 1.603 121.508 119.914 -0.014 0.000 2.258 323 V HA 0.129 4.110 4.120 -0.232 0.000 0.258 323 V C 0.334 176.451 176.094 0.039 0.000 1.121 323 V CA -0.255 62.015 62.300 -0.051 0.000 0.942 323 V CB -0.733 31.069 31.823 -0.034 0.000 1.170 323 V HN 0.658 nan 8.190 nan 0.000 0.487 324 Y N 2.518 122.819 120.300 0.002 0.000 2.485 324 Y HA 0.459 4.870 4.550 -0.232 0.000 0.260 324 Y C 0.442 176.387 175.900 0.075 0.000 1.173 324 Y CA -1.078 57.030 58.100 0.014 0.000 1.252 324 Y CB -0.192 38.168 38.460 -0.166 0.000 1.123 324 Y HN 0.654 nan 8.280 nan 0.000 0.524 325 N N -1.662 116.964 118.700 -0.124 0.000 2.647 325 N HA 0.170 4.771 4.740 -0.232 0.000 0.266 325 N C 0.129 175.661 175.510 0.037 0.000 1.373 325 N CA -0.736 52.303 53.050 -0.018 0.000 0.807 325 N CB 0.780 39.155 38.487 -0.187 0.000 1.513 325 N HN -0.089 nan 8.380 nan 0.000 0.505 326 E N 0.233 120.526 120.200 0.155 0.000 2.150 326 E HA -0.154 4.057 4.350 -0.232 0.000 0.193 326 E C 1.055 177.709 176.600 0.090 0.000 0.985 326 E CA 0.896 57.455 56.400 0.266 0.000 0.814 326 E CB -0.065 29.901 29.700 0.445 0.000 0.752 326 E HN 0.740 nan 8.360 nan 0.000 0.466 327 K N 1.004 121.198 120.400 -0.343 0.000 2.032 327 K HA -0.108 4.073 4.320 -0.232 0.000 0.209 327 K C 2.276 178.740 176.600 -0.226 0.000 1.048 327 K CA 0.867 56.721 56.287 -0.723 0.000 0.927 327 K CB -0.105 31.536 32.500 -1.432 0.000 0.712 327 K HN 0.060 nan 8.250 nan 0.000 0.441 328 L N 0.215 121.288 121.223 -0.250 0.000 2.083 328 L HA -0.200 4.001 4.340 -0.232 0.000 0.209 328 L C 2.561 179.422 176.870 -0.014 0.000 1.083 328 L CA 1.059 55.805 54.840 -0.157 0.000 0.752 328 L CB -0.584 41.323 42.059 -0.252 0.000 0.899 328 L HN 0.297 nan 8.230 nan 0.000 0.433 329 Y N 1.647 121.870 120.300 -0.129 0.000 2.089 329 Y HA -0.261 4.143 4.550 -0.244 0.000 0.282 329 Y C 2.447 178.228 175.900 -0.198 0.000 1.139 329 Y CA 1.818 59.858 58.100 -0.101 0.000 1.123 329 Y CB -0.583 37.856 38.460 -0.036 0.000 0.980 329 Y HN 0.208 nan 8.280 nan 0.000 0.493 330 I N -2.267 117.961 120.570 -0.570 0.000 2.493 330 I HA -0.243 3.788 4.170 -0.232 0.000 0.254 330 I C 1.858 177.481 176.117 -0.824 0.000 1.160 330 I CA 1.779 62.377 61.300 -1.170 0.000 1.445 330 I CB -0.763 36.250 38.000 -1.644 0.000 1.086 330 I HN 0.205 nan 8.210 nan 0.000 0.433 331 H N 1.215 120.050 119.070 -0.392 0.000 2.535 331 H HA 0.243 4.661 4.556 -0.230 0.000 0.273 331 H C 2.310 177.537 175.328 -0.168 0.000 0.983 331 H CA 1.077 56.975 56.048 -0.250 0.000 1.238 331 H CB 0.526 30.169 29.762 -0.197 0.000 1.412 331 H HN 0.545 nan 8.280 nan 0.000 0.562 332 A N 0.621 123.408 122.820 -0.056 0.000 1.887 332 A HA 0.026 4.207 4.320 -0.232 0.000 0.212 332 A C 2.313 179.894 177.584 -0.006 0.000 1.198 332 A CA 0.331 52.369 52.037 0.002 0.000 0.628 332 A CB -0.329 18.709 19.000 0.064 0.000 0.847 332 A HN 0.255 nan 8.150 nan 0.000 0.449 333 I N -0.315 120.218 120.570 -0.062 0.000 3.059 333 I HA -0.041 3.990 4.170 -0.232 0.000 0.270 333 I C 2.335 178.454 176.117 0.004 0.000 1.238 333 I CA 0.640 61.939 61.300 -0.003 0.000 1.478 333 I CB -0.145 37.849 38.000 -0.009 0.000 1.097 333 I HN 0.398 nan 8.210 nan 0.000 0.455 334 G N 2.531 111.293 108.800 -0.064 0.000 2.514 334 G HA2 -0.232 3.589 3.960 -0.232 0.000 0.217 334 G HA3 -0.232 3.589 3.960 -0.232 0.000 0.217 334 G C -0.330 174.539 174.900 -0.052 0.000 1.198 334 G CA 1.033 46.112 45.100 -0.035 0.000 0.780 334 G HN 0.307 nan 8.290 nan 0.000 0.565 335 P HA -0.062 nan 4.420 nan 0.000 0.218 335 P C 2.043 179.339 177.300 -0.007 0.000 1.148 335 P CA 0.929 64.012 63.100 -0.028 0.000 0.822 335 P CB -0.177 31.512 31.700 -0.019 0.000 0.784 336 L N -1.280 119.962 121.223 0.032 0.000 2.141 336 L HA -0.110 4.091 4.340 -0.232 0.000 0.209 336 L C 2.833 179.812 176.870 0.181 0.000 1.094 336 L CA 1.033 55.927 54.840 0.090 0.000 0.763 336 L CB -0.938 41.218 42.059 0.163 0.000 0.908 336 L HN -0.091 nan 8.230 nan 0.000 0.437 337 L N -0.287 121.021 121.223 0.142 0.000 2.072 337 L HA -0.129 4.072 4.340 -0.232 0.000 0.205 337 L C 2.954 179.925 176.870 0.168 0.000 1.079 337 L CA 1.018 55.972 54.840 0.189 0.000 0.752 337 L CB -0.751 41.298 42.059 -0.017 0.000 0.906 337 L HN 0.210 nan 8.230 nan 0.000 0.436 338 A N 0.680 123.530 122.820 0.051 0.000 1.865 338 A HA -0.259 3.922 4.320 -0.232 0.000 0.217 338 A C 1.988 179.595 177.584 0.038 0.000 1.191 338 A CA 2.318 54.383 52.037 0.047 0.000 0.623 338 A CB -0.795 18.201 19.000 -0.007 0.000 0.826 338 A HN 0.436 nan 8.150 nan 0.000 0.444 339 N N -0.380 118.293 118.700 -0.045 0.000 2.348 339 N HA -0.123 4.478 4.740 -0.232 0.000 0.185 339 N C 1.032 176.406 175.510 -0.226 0.000 1.019 339 N CA 1.331 54.280 53.050 -0.168 0.000 0.880 339 N CB -0.296 38.009 38.487 -0.303 0.000 0.965 339 N HN 0.633 nan 8.380 nan 0.000 0.437 340 H N -1.889 117.245 119.070 0.106 0.000 2.520 340 H HA 0.357 4.773 4.556 -0.232 0.000 0.284 340 H C 1.224 176.646 175.328 0.156 0.000 1.037 340 H CA 0.648 56.769 56.048 0.121 0.000 1.168 340 H CB 0.473 30.312 29.762 0.128 0.000 1.497 340 H HN 0.286 nan 8.280 nan 0.000 0.547 341 G N 0.412 109.361 108.800 0.248 0.000 2.192 341 G HA2 -0.216 3.605 3.960 -0.232 0.000 0.193 341 G HA3 -0.216 3.605 3.960 -0.232 0.000 0.193 341 G C -0.398 174.722 174.900 0.368 0.000 0.999 341 G CA -0.209 45.043 45.100 0.252 0.000 0.659 341 G HN 0.295 nan 8.290 nan 0.000 0.503 342 W N 3.347 124.728 121.300 0.136 0.000 2.363 342 W HA 0.786 5.302 4.660 -0.239 0.000 0.314 342 W C -0.140 176.349 176.519 -0.050 0.000 0.994 342 W CA -1.210 56.143 57.345 0.014 0.000 1.449 342 W CB 0.738 30.116 29.460 -0.137 0.000 1.248 342 W HN 0.074 nan 8.180 nan 0.000 0.409 343 S N 4.688 120.592 115.700 0.339 0.000 2.617 343 S HA 0.293 4.625 4.470 -0.232 0.000 0.283 343 S C 0.063 174.727 174.600 0.107 0.000 1.189 343 S CA -0.485 57.798 58.200 0.139 0.000 1.036 343 S CB 1.062 64.342 63.200 0.134 0.000 1.014 343 S HN 0.447 nan 8.310 nan 0.000 0.522 344 N N 0.383 119.073 118.700 -0.017 0.000 2.708 344 N HA -0.160 4.441 4.740 -0.232 0.000 0.255 344 N C -0.703 174.787 175.510 -0.035 0.000 1.046 344 N CA 0.766 53.830 53.050 0.023 0.000 0.715 344 N CB -1.216 37.405 38.487 0.222 0.000 0.895 344 N HN 0.745 nan 8.380 nan 0.000 0.545 345 A N 0.637 123.191 122.820 -0.444 0.000 2.288 345 A HA 0.761 4.942 4.320 -0.232 0.000 0.320 345 A C -0.182 177.007 177.584 -0.659 0.000 1.217 345 A CA -0.395 51.220 52.037 -0.703 0.000 0.840 345 A CB 0.634 18.748 19.000 -1.476 0.000 1.179 345 A HN 0.184 nan 8.150 nan 0.000 0.504 346 F N 0.800 120.496 119.950 -0.424 0.000 2.509 346 F HA 0.814 5.199 4.527 -0.238 0.000 0.334 346 F C -0.203 175.367 175.800 -0.383 0.000 1.060 346 F CA -0.645 57.229 58.000 -0.209 0.000 0.997 346 F CB 1.513 40.515 39.000 0.003 0.000 1.271 346 F HN 0.488 nan 8.300 nan 0.000 0.488 347 F N 0.866 120.798 119.950 -0.029 0.000 2.631 347 F HA 0.750 5.130 4.527 -0.245 0.000 0.328 347 F C -0.313 175.261 175.800 -0.376 0.000 1.067 347 F CA -1.475 56.401 58.000 -0.208 0.000 0.969 347 F CB 1.627 40.474 39.000 -0.255 0.000 1.332 347 F HN 0.231 nan 8.300 nan 0.000 0.490 348 I N -1.319 119.083 120.570 -0.280 0.000 2.686 348 I HA 0.807 4.838 4.170 -0.232 0.000 0.295 348 I C -1.253 174.717 176.117 -0.245 0.000 1.114 348 I CA -0.614 60.420 61.300 -0.445 0.000 1.038 348 I CB 2.382 39.960 38.000 -0.703 0.000 1.238 348 I HN 0.424 nan 8.210 nan 0.000 0.420 349 T N 2.377 116.806 114.554 -0.207 0.000 2.861 349 T HA 0.269 4.480 4.350 -0.232 0.000 0.287 349 T C -0.904 173.816 174.700 0.034 0.000 1.003 349 T CA -0.355 61.724 62.100 -0.035 0.000 0.977 349 T CB 1.721 70.624 68.868 0.059 0.000 0.996 349 T HN 0.636 nan 8.240 nan 0.000 0.448 350 D N 1.852 122.282 120.400 0.050 0.000 2.390 350 D HA 0.131 4.632 4.640 -0.232 0.000 0.249 350 D C 0.272 176.648 176.300 0.127 0.000 1.144 350 D CA 0.091 54.137 54.000 0.077 0.000 0.880 350 D CB 0.968 41.780 40.800 0.021 0.000 1.182 350 D HN 0.338 nan 8.370 nan 0.000 0.451 351 Q N 2.087 121.995 119.800 0.180 0.000 2.113 351 Q HA 0.158 4.359 4.340 -0.232 0.000 0.225 351 Q C 1.598 177.581 176.000 -0.029 0.000 0.786 351 Q CA -0.068 55.828 55.803 0.155 0.000 0.989 351 Q CB 1.102 29.973 28.738 0.222 0.000 1.174 351 Q HN 0.679 nan 8.270 nan 0.000 0.470 352 G N 1.394 109.995 108.800 -0.330 0.000 2.517 352 G HA2 -0.250 3.571 3.960 -0.232 0.000 0.222 352 G HA3 -0.250 3.571 3.960 -0.232 0.000 0.222 352 G C 1.180 175.728 174.900 -0.587 0.000 1.109 352 G CA 0.544 45.004 45.100 -1.067 0.000 0.746 352 G HN 0.171 nan 8.290 nan 0.000 0.576 353 R N -0.434 119.908 120.500 -0.264 0.000 2.668 353 R HA 0.245 4.446 4.340 -0.232 0.000 0.435 353 R C 0.416 176.745 176.300 0.048 0.000 1.059 353 R CA -0.051 55.971 56.100 -0.130 0.000 1.073 353 R CB 0.821 31.110 30.300 -0.017 0.000 1.401 353 R HN 0.143 nan 8.270 nan 0.000 0.590 354 S N -0.156 115.564 115.700 0.034 0.000 2.568 354 S HA 0.079 4.410 4.470 -0.232 0.000 0.232 354 S C 1.611 176.265 174.600 0.089 0.000 0.975 354 S CA 0.053 58.318 58.200 0.108 0.000 0.949 354 S CB 1.113 64.394 63.200 0.135 0.000 0.829 354 S HN 0.572 nan 8.310 nan 0.000 0.479 355 G N 2.384 111.218 108.800 0.057 0.000 2.459 355 G HA2 -0.195 3.626 3.960 -0.232 0.000 0.217 355 G HA3 -0.195 3.626 3.960 -0.232 0.000 0.217 355 G C 0.607 175.530 174.900 0.037 0.000 1.183 355 G CA 0.594 45.729 45.100 0.059 0.000 0.776 355 G HN 0.436 nan 8.290 nan 0.000 0.552 356 K N 0.921 121.329 120.400 0.013 0.000 2.248 356 K HA 0.299 4.480 4.320 -0.232 0.000 0.281 356 K C -0.813 175.801 176.600 0.023 0.000 1.054 356 K CA -0.306 55.981 56.287 0.001 0.000 0.903 356 K CB 0.524 33.002 32.500 -0.037 0.000 1.077 356 K HN 0.042 nan 8.250 nan 0.000 0.474 357 Q N 4.443 124.257 119.800 0.024 0.000 2.304 357 Q HA 0.385 4.586 4.340 -0.232 0.000 0.270 357 Q C -2.148 173.848 176.000 -0.006 0.000 1.035 357 Q CA -1.796 54.027 55.803 0.033 0.000 0.781 357 Q CB 1.714 30.481 28.738 0.049 0.000 1.261 357 Q HN 0.720 nan 8.270 nan 0.000 0.444 358 P HA 0.230 nan 4.420 nan 0.000 0.277 358 P C -0.127 177.219 177.300 0.078 0.000 1.271 358 P CA -0.228 62.885 63.100 0.022 0.000 0.795 358 P CB 0.669 32.309 31.700 -0.100 0.000 1.101 359 T N -3.932 110.732 114.554 0.184 0.000 2.814 359 T HA 0.418 4.629 4.350 -0.232 0.000 0.284 359 T C 1.195 175.917 174.700 0.036 0.000 0.998 359 T CA -0.146 61.980 62.100 0.043 0.000 0.935 359 T CB 0.245 69.066 68.868 -0.078 0.000 1.167 359 T HN 0.465 nan 8.240 nan 0.000 0.545 360 G N -0.452 108.296 108.800 -0.087 0.000 3.383 360 G HA2 0.186 4.007 3.960 -0.232 0.000 0.251 360 G HA3 0.186 4.007 3.960 -0.232 0.000 0.251 360 G C 0.249 175.081 174.900 -0.112 0.000 1.203 360 G CA -0.433 44.621 45.100 -0.076 0.000 0.852 360 G HN 0.697 nan 8.290 nan 0.000 0.531 361 Q N 0.338 120.020 119.800 -0.197 0.000 2.289 361 Q HA 0.118 4.319 4.340 -0.232 0.000 0.273 361 Q C 1.043 176.973 176.000 -0.116 0.000 1.029 361 Q CA -0.141 55.488 55.803 -0.290 0.000 0.896 361 Q CB 0.974 29.322 28.738 -0.650 0.000 1.182 361 Q HN 0.251 nan 8.270 nan 0.000 0.385 362 Q N 1.450 121.214 119.800 -0.060 0.000 2.096 362 Q HA -0.055 4.146 4.340 -0.232 0.000 0.197 362 Q C 0.032 176.073 176.000 0.067 0.000 0.964 362 Q CA 1.292 57.105 55.803 0.017 0.000 0.838 362 Q CB 0.432 29.167 28.738 -0.006 0.000 0.906 362 Q HN 0.610 nan 8.270 nan 0.000 0.444 363 Q N -1.214 118.608 119.800 0.037 0.000 2.397 363 Q HA 0.082 4.283 4.340 -0.232 0.000 0.275 363 Q C -0.308 175.783 176.000 0.150 0.000 1.090 363 Q CA -0.581 55.301 55.803 0.131 0.000 0.809 363 Q CB 1.507 30.318 28.738 0.122 0.000 1.362 363 Q HN 0.153 nan 8.270 nan 0.000 0.431 364 W N 2.288 123.626 121.300 0.063 0.000 2.421 364 W HA -0.013 4.508 4.660 -0.233 0.000 0.270 364 W C 1.280 177.872 176.519 0.121 0.000 1.233 364 W CA 1.771 59.151 57.345 0.059 0.000 1.226 364 W CB -0.105 29.527 29.460 0.287 0.000 1.121 364 W HN 0.843 nan 8.180 nan 0.000 0.579 365 G N -0.608 108.371 108.800 0.299 0.000 2.880 365 G HA2 -0.090 3.731 3.960 -0.232 0.000 0.209 365 G HA3 -0.090 3.731 3.960 -0.232 0.000 0.209 365 G C -0.002 175.060 174.900 0.269 0.000 1.157 365 G CA -0.163 45.064 45.100 0.213 0.000 0.779 365 G HN -0.048 nan 8.290 nan 0.000 0.539 366 D N 1.072 121.576 120.400 0.174 0.000 2.346 366 D HA 0.075 4.576 4.640 -0.232 0.000 0.260 366 D C 1.073 177.416 176.300 0.072 0.000 1.252 366 D CA -0.397 53.629 54.000 0.044 0.000 0.895 366 D CB 0.345 41.117 40.800 -0.045 0.000 1.097 366 D HN 0.619 nan 8.370 nan 0.000 0.489 367 W N 1.234 122.596 121.300 0.105 0.000 2.975 367 W HA 0.181 4.707 4.660 -0.224 0.000 0.316 367 W C -0.036 176.582 176.519 0.164 0.000 1.131 367 W CA -0.573 56.870 57.345 0.164 0.000 1.624 367 W CB -0.526 28.965 29.460 0.052 0.000 1.038 367 W HN 0.212 nan 8.180 nan 0.000 0.571 368 c N 5.523 123.755 118.600 -0.614 0.000 2.394 368 c HA 0.211 4.642 4.570 -0.232 0.000 0.362 368 c C 1.127 175.130 174.090 -0.146 0.000 1.268 368 c CA -0.295 55.772 56.329 -0.437 0.000 1.828 368 c CB -1.199 40.805 42.510 -0.843 0.000 2.442 368 c HN 0.358 nan 8.230 nan 0.000 0.549 369 N N 3.905 122.577 118.700 -0.047 0.000 2.702 369 N HA -0.159 4.442 4.740 -0.232 0.000 0.261 369 N C -0.123 175.419 175.510 0.052 0.000 0.965 369 N CA 0.672 53.650 53.050 -0.120 0.000 0.795 369 N CB -0.952 37.533 38.487 -0.004 0.000 0.909 369 N HN 0.632 nan 8.380 nan 0.000 0.546 370 V N 1.649 121.545 119.914 -0.029 0.000 2.557 370 V HA -0.031 3.950 4.120 -0.232 0.000 0.301 370 V C 1.669 177.696 176.094 -0.111 0.000 1.026 370 V CA -0.156 62.003 62.300 -0.235 0.000 1.137 370 V CB 0.134 31.457 31.823 -0.834 0.000 0.917 370 V HN 0.319 nan 8.190 nan 0.000 0.484 371 I N 2.135 122.623 120.570 -0.135 0.000 3.079 371 I HA 0.687 4.718 4.170 -0.232 0.000 0.295 371 I C 1.134 177.124 176.117 -0.212 0.000 1.094 371 I CA 0.110 61.307 61.300 -0.172 0.000 1.295 371 I CB 0.443 38.365 38.000 -0.131 0.000 1.443 371 I HN 0.824 nan 8.210 nan 0.000 0.607 372 G N 2.217 110.887 108.800 -0.217 0.000 2.198 372 G HA2 -0.211 3.610 3.960 -0.232 0.000 0.257 372 G HA3 -0.211 3.610 3.960 -0.232 0.000 0.257 372 G C 0.081 174.872 174.900 -0.181 0.000 1.042 372 G CA 0.363 45.358 45.100 -0.175 0.000 0.791 372 G HN 1.321 nan 8.290 nan 0.000 0.502 373 T N -2.380 112.027 114.554 -0.247 0.000 2.908 373 T HA 0.891 5.102 4.350 -0.232 0.000 0.290 373 T C 0.192 174.731 174.700 -0.268 0.000 1.034 373 T CA 0.044 62.026 62.100 -0.197 0.000 1.010 373 T CB 2.947 71.747 68.868 -0.114 0.000 1.068 373 T HN 1.665 nan 8.240 nan 0.000 0.481 374 G N 0.622 109.303 108.800 -0.200 0.000 2.690 374 G HA2 0.593 4.414 3.960 -0.232 0.000 0.291 374 G HA3 0.593 4.414 3.960 -0.232 0.000 0.291 374 G C -1.186 173.591 174.900 -0.204 0.000 1.403 374 G CA -1.024 43.927 45.100 -0.248 0.000 0.864 374 G HN 0.606 nan 8.290 nan 0.000 0.480 375 F N 0.489 120.417 119.950 -0.036 0.000 2.602 375 F HA 0.411 4.792 4.527 -0.243 0.000 0.367 375 F C 1.403 177.242 175.800 0.065 0.000 1.126 375 F CA 1.509 59.474 58.000 -0.058 0.000 1.321 375 F CB 0.900 40.024 39.000 0.207 0.000 1.094 375 F HN 0.578 nan 8.300 nan 0.000 0.594 376 G N 1.983 110.944 108.800 0.268 0.000 3.122 376 G HA2 0.519 4.340 3.960 -0.232 0.000 0.180 376 G HA3 0.519 4.340 3.960 -0.232 0.000 0.180 376 G C -0.475 174.634 174.900 0.348 0.000 1.279 376 G CA -1.157 44.085 45.100 0.238 0.000 0.987 376 G HN 0.544 nan 8.290 nan 0.000 0.589 377 I N 2.015 122.669 120.570 0.141 0.000 3.015 377 I HA -0.073 3.958 4.170 -0.232 0.000 0.309 377 I C 0.759 176.947 176.117 0.117 0.000 1.229 377 I CA 0.105 61.377 61.300 -0.047 0.000 1.430 377 I CB 0.099 37.814 38.000 -0.474 0.000 1.347 377 I HN 0.195 nan 8.210 nan 0.000 0.544 378 R N 6.841 127.314 120.500 -0.044 0.000 2.738 378 R HA 0.257 4.458 4.340 -0.232 0.000 0.268 378 R C -2.280 173.874 176.300 -0.244 0.000 1.062 378 R CA -1.859 54.087 56.100 -0.256 0.000 1.158 378 R CB -0.494 29.644 30.300 -0.270 0.000 1.046 378 R HN 0.271 nan 8.270 nan 0.000 0.493 379 P HA 0.027 nan 4.420 nan 0.000 0.263 379 P C -0.585 176.675 177.300 -0.067 0.000 1.195 379 P CA 0.620 63.631 63.100 -0.149 0.000 0.762 379 P CB 0.753 32.338 31.700 -0.192 0.000 0.799 380 S N 2.136 117.845 115.700 0.016 0.000 2.548 380 S HA 0.537 4.868 4.470 -0.232 0.000 0.278 380 S C 0.328 174.899 174.600 -0.049 0.000 1.150 380 S CA -0.191 58.018 58.200 0.015 0.000 0.907 380 S CB 0.748 63.985 63.200 0.061 0.000 1.108 380 S HN 0.265 nan 8.310 nan 0.000 0.459 381 A N 3.177 125.955 122.820 -0.070 0.000 2.218 381 A HA 0.251 4.432 4.320 -0.232 0.000 0.209 381 A C 0.626 178.157 177.584 -0.088 0.000 1.168 381 A CA 0.165 52.127 52.037 -0.125 0.000 0.804 381 A CB -0.267 18.713 19.000 -0.034 0.000 0.834 381 A HN 0.725 nan 8.150 nan 0.000 0.482 382 N N 1.343 120.027 118.700 -0.027 0.000 3.298 382 N HA 0.029 4.630 4.740 -0.232 0.000 0.292 382 N C 1.058 176.589 175.510 0.034 0.000 1.271 382 N CA 0.814 53.867 53.050 0.005 0.000 1.184 382 N CB 0.632 39.135 38.487 0.027 0.000 1.452 382 N HN 0.559 nan 8.380 nan 0.000 0.534 383 T N -2.987 111.522 114.554 -0.075 0.000 3.023 383 T HA 0.031 4.242 4.350 -0.232 0.000 0.266 383 T C 1.496 176.227 174.700 0.052 0.000 1.093 383 T CA 0.818 62.823 62.100 -0.158 0.000 1.129 383 T CB 0.012 68.513 68.868 -0.611 0.000 0.899 383 T HN 0.419 nan 8.240 nan 0.000 0.491 384 G N 1.004 109.843 108.800 0.065 0.000 2.155 384 G HA2 -0.245 3.576 3.960 -0.232 0.000 0.257 384 G HA3 -0.245 3.576 3.960 -0.232 0.000 0.257 384 G C -0.250 174.739 174.900 0.148 0.000 0.983 384 G CA 0.346 45.516 45.100 0.116 0.000 0.676 384 G HN 0.838 nan 8.290 nan 0.000 0.528 385 D N -1.314 119.162 120.400 0.127 0.000 2.457 385 D HA 0.641 5.142 4.640 -0.232 0.000 0.240 385 D C 1.533 177.919 176.300 0.143 0.000 1.041 385 D CA 0.208 54.328 54.000 0.201 0.000 0.861 385 D CB 1.247 42.231 40.800 0.306 0.000 1.394 385 D HN 0.182 nan 8.370 nan 0.000 0.473 386 S N 1.877 117.682 115.700 0.176 0.000 2.496 386 S HA 0.024 4.355 4.470 -0.232 0.000 0.224 386 S C 1.381 176.026 174.600 0.076 0.000 0.996 386 S CA 0.254 58.534 58.200 0.133 0.000 0.927 386 S CB -0.084 63.190 63.200 0.124 0.000 0.774 386 S HN 0.555 nan 8.310 nan 0.000 0.524 387 L N -0.281 120.943 121.223 0.001 0.000 2.642 387 L HA 0.479 4.680 4.340 -0.232 0.000 0.233 387 L C 0.057 176.978 176.870 0.085 0.000 1.077 387 L CA -0.138 54.636 54.840 -0.109 0.000 0.879 387 L CB 0.338 42.168 42.059 -0.382 0.000 1.151 387 L HN 0.247 nan 8.230 nan 0.000 0.495 388 L N 0.720 121.948 121.223 0.008 0.000 2.268 388 L HA 0.184 4.385 4.340 -0.232 0.000 0.289 388 L C 0.907 177.673 176.870 -0.173 0.000 1.064 388 L CA 0.332 55.085 54.840 -0.145 0.000 0.824 388 L CB 0.379 42.152 42.059 -0.477 0.000 1.202 388 L HN -0.008 nan 8.230 nan 0.000 0.433 389 D N 1.503 121.843 120.400 -0.101 0.000 2.144 389 D HA -0.064 4.437 4.640 -0.232 0.000 0.199 389 D C 0.342 176.387 176.300 -0.426 0.000 0.984 389 D CA 0.966 54.876 54.000 -0.150 0.000 0.834 389 D CB 0.451 41.242 40.800 -0.016 0.000 0.955 389 D HN 0.468 nan 8.370 nan 0.000 0.465 390 S N -1.694 113.613 115.700 -0.655 0.000 2.586 390 S HA 0.331 4.662 4.470 -0.232 0.000 0.277 390 S C -1.726 172.442 174.600 -0.719 0.000 1.131 390 S CA -0.779 56.953 58.200 -0.780 0.000 0.848 390 S CB 0.208 62.670 63.200 -1.230 0.000 1.091 390 S HN -0.136 nan 8.310 nan 0.000 0.453 391 F N 2.621 122.322 119.950 -0.416 0.000 2.384 391 F HA 0.642 5.023 4.527 -0.244 0.000 0.338 391 F C 0.674 176.353 175.800 -0.203 0.000 1.103 391 F CA -0.147 57.668 58.000 -0.307 0.000 1.157 391 F CB 1.610 40.460 39.000 -0.250 0.000 1.167 391 F HN 0.465 nan 8.300 nan 0.000 0.529 392 V N -0.887 119.109 119.914 0.136 0.000 3.159 392 V HA 0.530 4.511 4.120 -0.232 0.000 0.308 392 V C -1.908 174.456 176.094 0.451 0.000 1.190 392 V CA -1.126 61.298 62.300 0.207 0.000 1.037 392 V CB 2.151 34.050 31.823 0.127 0.000 1.060 392 V HN 0.637 nan 8.190 nan 0.000 0.437 393 W N 1.947 123.350 121.300 0.171 0.000 2.406 393 W HA 0.725 5.233 4.660 -0.253 0.000 0.308 393 W C 0.584 177.236 176.519 0.222 0.000 0.965 393 W CA -1.185 56.264 57.345 0.172 0.000 1.589 393 W CB 0.893 30.458 29.460 0.175 0.000 1.417 393 W HN 0.515 nan 8.180 nan 0.000 0.415 394 V N 1.455 121.521 119.914 0.253 0.000 2.273 394 V HA -0.120 3.861 4.120 -0.232 0.000 0.242 394 V C 1.135 177.495 176.094 0.444 0.000 1.035 394 V CA 1.029 63.413 62.300 0.139 0.000 1.013 394 V CB -0.630 31.082 31.823 -0.186 0.000 0.652 394 V HN 0.087 nan 8.190 nan 0.000 0.452 395 K N 2.725 123.326 120.400 0.333 0.000 2.349 395 K HA 0.213 4.394 4.320 -0.232 0.000 0.288 395 K C -2.803 173.900 176.600 0.171 0.000 1.058 395 K CA -2.056 54.393 56.287 0.271 0.000 0.953 395 K CB 0.656 33.180 32.500 0.040 0.000 0.997 395 K HN 0.172 nan 8.250 nan 0.000 0.477 396 P HA 0.127 nan 4.420 nan 0.000 0.271 396 P C -0.396 177.035 177.300 0.218 0.000 1.233 396 P CA -0.303 62.889 63.100 0.154 0.000 0.764 396 P CB 1.155 32.986 31.700 0.218 0.000 0.825 397 G N 2.315 111.301 108.800 0.310 0.000 2.334 397 G HA2 0.388 4.209 3.960 -0.232 0.000 0.261 397 G HA3 0.388 4.209 3.960 -0.232 0.000 0.261 397 G C 0.968 176.169 174.900 0.502 0.000 1.257 397 G CA 0.297 45.589 45.100 0.320 0.000 0.935 397 G HN 0.795 nan 8.290 nan 0.000 0.480 398 G N 1.907 110.804 108.800 0.161 0.000 2.316 398 G HA2 -0.199 3.622 3.960 -0.232 0.000 0.203 398 G HA3 -0.199 3.622 3.960 -0.232 0.000 0.203 398 G C 0.214 174.855 174.900 -0.432 0.000 0.999 398 G CA -0.081 44.815 45.100 -0.340 0.000 0.649 398 G HN 0.692 nan 8.290 nan 0.000 0.489 399 E N 0.824 121.022 120.200 -0.003 0.000 2.130 399 E HA 0.445 4.656 4.350 -0.232 0.000 0.284 399 E C 0.555 177.140 176.600 -0.025 0.000 1.018 399 E CA -0.503 55.946 56.400 0.081 0.000 0.817 399 E CB 1.347 31.159 29.700 0.187 0.000 1.078 399 E HN 0.328 nan 8.360 nan 0.000 0.396 400 C N 3.650 122.955 119.300 0.009 0.000 2.641 400 C HA -0.074 4.247 4.460 -0.232 0.000 0.412 400 C C 1.268 176.238 174.990 -0.033 0.000 1.312 400 C CA -0.017 59.006 59.018 0.008 0.000 1.838 400 C CB -0.217 27.499 27.740 -0.040 0.000 2.682 400 C HN 0.765 nan 8.230 nan 0.000 0.627 401 D N 1.287 121.673 120.400 -0.023 0.000 2.333 401 D HA 0.258 4.759 4.640 -0.232 0.000 0.208 401 D C 0.736 177.103 176.300 0.113 0.000 0.984 401 D CA 1.411 55.438 54.000 0.046 0.000 0.873 401 D CB 0.287 41.152 40.800 0.108 0.000 0.935 401 D HN 0.950 nan 8.370 nan 0.000 0.521 402 G N -0.529 108.300 108.800 0.047 0.000 2.368 402 G HA2 0.164 3.985 3.960 -0.232 0.000 0.301 402 G HA3 0.164 3.985 3.960 -0.232 0.000 0.301 402 G C -0.636 174.269 174.900 0.008 0.000 1.640 402 G CA -0.662 44.469 45.100 0.052 0.000 0.941 402 G HN -0.069 nan 8.290 nan 0.000 0.695 403 T N -0.978 113.595 114.554 0.032 0.000 2.856 403 T HA 0.472 4.683 4.350 -0.232 0.000 0.306 403 T C 1.611 176.406 174.700 0.158 0.000 1.062 403 T CA 0.950 63.071 62.100 0.036 0.000 1.083 403 T CB 0.732 69.634 68.868 0.057 0.000 0.984 403 T HN 1.811 nan 8.240 nan 0.000 0.542 404 S N 1.354 117.133 115.700 0.132 0.000 2.593 404 S HA 0.176 4.507 4.470 -0.232 0.000 0.236 404 S C 0.072 174.743 174.600 0.117 0.000 0.991 404 S CA -0.518 57.836 58.200 0.257 0.000 0.963 404 S CB 0.128 63.404 63.200 0.126 0.000 0.865 404 S HN 0.730 nan 8.310 nan 0.000 0.488 405 D N 2.993 123.401 120.400 0.014 0.000 2.453 405 D HA 0.252 4.753 4.640 -0.232 0.000 0.223 405 D C 1.446 177.459 176.300 -0.479 0.000 1.183 405 D CA 0.185 54.078 54.000 -0.177 0.000 0.933 405 D CB 0.957 41.701 40.800 -0.092 0.000 1.038 405 D HN 0.270 nan 8.370 nan 0.000 0.513 406 S N 1.760 116.834 115.700 -1.044 0.000 2.413 406 S HA -0.270 4.061 4.470 -0.232 0.000 0.237 406 S C 1.766 175.991 174.600 -0.626 0.000 1.044 406 S CA 1.418 58.640 58.200 -1.629 0.000 1.024 406 S CB -0.296 62.273 63.200 -1.052 0.000 0.829 406 S HN 0.339 nan 8.310 nan 0.000 0.475 407 S N 2.378 117.869 115.700 -0.347 0.000 2.402 407 S HA 0.341 4.672 4.470 -0.232 0.000 0.229 407 S C 1.222 175.771 174.600 -0.086 0.000 1.021 407 S CA 0.576 58.677 58.200 -0.164 0.000 0.974 407 S CB -0.685 62.443 63.200 -0.119 0.000 0.800 407 S HN 0.904 nan 8.310 nan 0.000 0.484 408 A N 2.528 125.305 122.820 -0.072 0.000 2.346 408 A HA 0.474 4.655 4.320 -0.232 0.000 0.252 408 A C -2.468 175.159 177.584 0.072 0.000 1.089 408 A CA -1.189 50.853 52.037 0.008 0.000 0.797 408 A CB -0.446 18.567 19.000 0.022 0.000 1.047 408 A HN 0.132 nan 8.150 nan 0.000 0.494 409 P HA 0.349 nan 4.420 nan 0.000 0.275 409 P C -0.175 177.193 177.300 0.114 0.000 1.228 409 P CA -0.142 63.009 63.100 0.084 0.000 0.786 409 P CB 0.440 32.174 31.700 0.056 0.000 0.927 410 R N -0.811 119.759 120.500 0.117 0.000 3.770 410 R HA -0.207 3.994 4.340 -0.232 0.000 0.305 410 R C -0.192 176.194 176.300 0.143 0.000 1.184 410 R CA 0.046 56.211 56.100 0.109 0.000 0.823 410 R CB -2.365 27.985 30.300 0.082 0.000 1.285 410 R HN 0.417 nan 8.270 nan 0.000 0.499 411 F N 2.157 122.132 119.950 0.042 0.000 2.504 411 F HA 0.164 4.554 4.527 -0.229 0.000 0.369 411 F C 0.421 176.261 175.800 0.066 0.000 1.082 411 F CA -0.493 57.531 58.000 0.040 0.000 1.216 411 F CB 0.588 39.601 39.000 0.021 0.000 1.108 411 F HN -0.026 nan 8.300 nan 0.000 0.554 412 D N 4.254 124.222 120.400 -0.721 0.000 2.440 412 D HA 0.104 4.605 4.640 -0.232 0.000 0.239 412 D C 0.888 176.659 176.300 -0.881 0.000 1.084 412 D CA 0.079 53.761 54.000 -0.530 0.000 0.843 412 D CB 1.809 42.576 40.800 -0.055 0.000 1.097 412 D HN 0.688 nan 8.370 nan 0.000 0.531 413 S N 3.150 118.379 115.700 -0.785 0.000 2.423 413 S HA -0.294 4.037 4.470 -0.232 0.000 0.238 413 S C 1.472 175.861 174.600 -0.351 0.000 1.028 413 S CA 1.202 59.095 58.200 -0.512 0.000 1.000 413 S CB -0.551 62.526 63.200 -0.205 0.000 0.797 413 S HN 0.629 nan 8.310 nan 0.000 0.487 414 H N 0.336 119.197 119.070 -0.348 0.000 2.422 414 H HA 0.030 4.450 4.556 -0.227 0.000 0.298 414 H C 2.024 177.066 175.328 -0.477 0.000 1.098 414 H CA 1.538 57.332 56.048 -0.423 0.000 1.315 414 H CB -0.566 28.824 29.762 -0.620 0.000 1.382 414 H HN 0.511 nan 8.280 nan 0.000 0.523 415 c N -0.185 118.217 118.600 -0.330 0.000 2.522 415 c HA 0.267 4.698 4.570 -0.232 0.000 0.271 415 c C 2.248 176.299 174.090 -0.067 0.000 1.425 415 c CA 0.651 56.847 56.329 -0.222 0.000 1.751 415 c CB -0.981 41.440 42.510 -0.149 0.000 1.775 415 c HN 0.597 nan 8.230 nan 0.000 0.557 416 A N -0.307 122.490 122.820 -0.038 0.000 2.500 416 A HA 0.488 4.669 4.320 -0.232 0.000 0.267 416 A C 0.470 178.051 177.584 -0.005 0.000 1.290 416 A CA -0.112 51.967 52.037 0.069 0.000 0.928 416 A CB -0.083 19.073 19.000 0.259 0.000 1.066 416 A HN 0.528 nan 8.150 nan 0.000 0.516 417 L N -0.682 120.495 121.223 -0.077 0.000 2.453 417 L HA 0.213 4.414 4.340 -0.232 0.000 0.261 417 L C -1.355 175.480 176.870 -0.059 0.000 1.179 417 L CA -1.871 52.916 54.840 -0.088 0.000 0.813 417 L CB 0.457 42.429 42.059 -0.145 0.000 1.110 417 L HN 0.026 nan 8.230 nan 0.000 0.466 418 P HA -0.188 nan 4.420 nan 0.000 0.217 418 P C 0.306 177.579 177.300 -0.046 0.000 1.148 418 P CA 1.234 64.311 63.100 -0.038 0.000 0.828 418 P CB -0.001 31.677 31.700 -0.035 0.000 0.783 419 D N -1.821 118.540 120.400 -0.066 0.000 2.358 419 D HA 0.224 4.725 4.640 -0.232 0.000 0.224 419 D C 0.091 176.337 176.300 -0.089 0.000 1.123 419 D CA -0.446 53.506 54.000 -0.081 0.000 0.833 419 D CB -0.511 40.230 40.800 -0.098 0.000 0.946 419 D HN 0.009 nan 8.370 nan 0.000 0.505 420 A N 0.633 123.414 122.820 -0.065 0.000 2.303 420 A HA 0.523 4.704 4.320 -0.232 0.000 0.320 420 A C -0.456 177.146 177.584 0.031 0.000 1.192 420 A CA -0.850 51.163 52.037 -0.040 0.000 0.821 420 A CB 0.785 19.740 19.000 -0.075 0.000 1.188 420 A HN 0.246 nan 8.150 nan 0.000 0.492 421 L N 2.033 123.309 121.223 0.088 0.000 2.540 421 L HA 0.203 4.404 4.340 -0.232 0.000 0.276 421 L C 0.198 177.226 176.870 0.263 0.000 1.212 421 L CA 1.529 56.450 54.840 0.135 0.000 0.893 421 L CB 0.058 42.175 42.059 0.097 0.000 1.138 421 L HN 0.792 nan 8.230 nan 0.000 0.491 422 Q N 5.212 125.141 119.800 0.214 0.000 2.421 422 Q HA 0.578 4.779 4.340 -0.232 0.000 0.280 422 Q C -2.304 173.805 176.000 0.181 0.000 1.085 422 Q CA -1.688 54.233 55.803 0.197 0.000 0.807 422 Q CB 1.583 30.380 28.738 0.099 0.000 1.405 422 Q HN 0.580 nan 8.270 nan 0.000 0.419 423 P HA 0.473 nan 4.420 nan 0.000 0.277 423 P C -1.581 175.698 177.300 -0.035 0.000 1.240 423 P CA -0.416 62.720 63.100 0.060 0.000 0.798 423 P CB 1.127 32.837 31.700 0.017 0.000 0.979 424 A N 3.526 126.231 122.820 -0.191 0.000 2.343 424 A HA 0.697 4.878 4.320 -0.232 0.000 0.316 424 A C -2.459 174.860 177.584 -0.441 0.000 1.104 424 A CA -1.665 49.995 52.037 -0.628 0.000 0.768 424 A CB 1.327 20.119 19.000 -0.347 0.000 1.213 424 A HN 0.436 nan 8.150 nan 0.000 0.456 425 P HA 0.217 nan 4.420 nan 0.000 0.297 425 P C -0.386 176.814 177.300 -0.167 0.000 1.303 425 P CA -0.252 62.690 63.100 -0.263 0.000 0.753 425 P CB 0.468 32.027 31.700 -0.235 0.000 1.281 426 Q N -0.320 119.438 119.800 -0.069 0.000 2.421 426 Q HA 0.374 4.575 4.340 -0.232 0.000 0.255 426 Q C -0.323 175.672 176.000 -0.008 0.000 1.013 426 Q CA -0.163 55.631 55.803 -0.015 0.000 0.895 426 Q CB -0.215 28.533 28.738 0.017 0.000 1.271 426 Q HN 0.525 nan 8.270 nan 0.000 0.460 427 A N 2.069 124.900 122.820 0.020 0.000 2.548 427 A HA 0.414 4.595 4.320 -0.232 0.000 0.247 427 A C 1.135 178.738 177.584 0.031 0.000 1.067 427 A CA 0.784 52.836 52.037 0.025 0.000 0.757 427 A CB -1.122 17.908 19.000 0.051 0.000 0.996 427 A HN 1.365 nan 8.150 nan 0.000 0.504 428 G N 1.066 109.880 108.800 0.022 0.000 2.254 428 G HA2 0.161 3.982 3.960 -0.232 0.000 0.225 428 G HA3 0.161 3.982 3.960 -0.232 0.000 0.225 428 G C 0.628 175.612 174.900 0.139 0.000 1.003 428 G CA 0.362 45.501 45.100 0.063 0.000 0.622 428 G HN 2.172 nan 8.290 nan 0.000 0.507 429 A N 0.566 123.452 122.820 0.109 0.000 2.304 429 A HA 0.522 4.703 4.320 -0.232 0.000 0.271 429 A C 0.417 178.118 177.584 0.195 0.000 1.091 429 A CA 0.019 52.146 52.037 0.150 0.000 0.812 429 A CB 0.309 19.358 19.000 0.082 0.000 1.056 429 A HN 0.938 nan 8.150 nan 0.000 0.489 430 W N 2.190 123.532 121.300 0.070 0.000 2.193 430 W HA 0.288 4.807 4.660 -0.237 0.000 0.338 430 W C -1.520 175.103 176.519 0.173 0.000 1.310 430 W CA 0.290 57.696 57.345 0.102 0.000 1.243 430 W CB 0.601 30.074 29.460 0.022 0.000 1.165 430 W HN 0.450 nan 8.180 nan 0.000 0.566 431 F N 6.524 126.113 119.950 -0.602 0.000 2.564 431 F HA 0.108 4.492 4.527 -0.237 0.000 0.368 431 F C 1.041 176.580 175.800 -0.435 0.000 1.127 431 F CA -1.296 56.503 58.000 -0.335 0.000 1.170 431 F CB 0.372 39.237 39.000 -0.225 0.000 1.397 431 F HN 0.481 nan 8.300 nan 0.000 0.493 432 Q N 4.342 124.198 119.800 0.093 0.000 2.029 432 Q HA -0.184 4.017 4.340 -0.232 0.000 0.209 432 Q C 2.049 178.135 176.000 0.143 0.000 0.999 432 Q CA 2.890 58.815 55.803 0.202 0.000 0.857 432 Q CB -0.209 28.740 28.738 0.351 0.000 0.926 432 Q HN 0.682 nan 8.270 nan 0.000 0.415 433 A N -0.927 121.965 122.820 0.120 0.000 1.986 433 A HA -0.231 3.950 4.320 -0.232 0.000 0.220 433 A C 2.056 179.479 177.584 -0.269 0.000 1.171 433 A CA 1.740 53.753 52.037 -0.041 0.000 0.640 433 A CB -1.087 17.917 19.000 0.006 0.000 0.811 433 A HN 0.668 nan 8.150 nan 0.000 0.451 434 Y N -1.655 118.249 120.300 -0.659 0.000 2.263 434 Y HA -0.086 4.326 4.550 -0.230 0.000 0.292 434 Y C 1.984 177.683 175.900 -0.335 0.000 1.130 434 Y CA 1.684 59.387 58.100 -0.661 0.000 1.179 434 Y CB -0.352 37.538 38.460 -0.951 0.000 0.998 434 Y HN 0.360 nan 8.280 nan 0.000 0.532 435 F N -0.222 119.587 119.950 -0.236 0.000 2.069 435 F HA -0.254 4.130 4.527 -0.238 0.000 0.298 435 F C 2.156 177.928 175.800 -0.047 0.000 1.113 435 F CA 1.884 59.828 58.000 -0.094 0.000 1.214 435 F CB -0.895 38.126 39.000 0.034 0.000 0.978 435 F HN -0.139 nan 8.300 nan 0.000 0.474 436 V N 0.842 120.768 119.914 0.020 0.000 2.282 436 V HA -0.385 3.596 4.120 -0.232 0.000 0.249 436 V C 2.499 178.471 176.094 -0.203 0.000 1.057 436 V CA 2.387 64.651 62.300 -0.061 0.000 1.032 436 V CB -1.062 30.777 31.823 0.026 0.000 0.645 436 V HN 0.523 nan 8.190 nan 0.000 0.447 437 Q N -0.318 119.299 119.800 -0.305 0.000 2.061 437 Q HA -0.215 3.986 4.340 -0.232 0.000 0.204 437 Q C 2.308 178.059 176.000 -0.415 0.000 0.984 437 Q CA 1.969 57.547 55.803 -0.376 0.000 0.846 437 Q CB -0.173 28.238 28.738 -0.545 0.000 0.902 437 Q HN 0.634 nan 8.270 nan 0.000 0.421 438 L N 0.395 121.271 121.223 -0.577 0.000 2.012 438 L HA -0.234 3.967 4.340 -0.232 0.000 0.210 438 L C 2.582 179.256 176.870 -0.326 0.000 1.073 438 L CA 0.689 55.121 54.840 -0.679 0.000 0.748 438 L CB -0.529 40.789 42.059 -1.234 0.000 0.891 438 L HN 0.299 nan 8.230 nan 0.000 0.431 439 L N -0.416 120.677 121.223 -0.216 0.000 2.012 439 L HA -0.227 3.974 4.340 -0.232 0.000 0.210 439 L C 2.518 179.426 176.870 0.063 0.000 1.073 439 L CA 2.195 57.048 54.840 0.022 0.000 0.748 439 L CB -0.792 41.152 42.059 -0.190 0.000 0.891 439 L HN 0.190 nan 8.230 nan 0.000 0.431 440 T N -0.602 113.926 114.554 -0.042 0.000 2.746 440 T HA -0.150 4.061 4.350 -0.232 0.000 0.267 440 T C 1.455 176.145 174.700 -0.016 0.000 1.039 440 T CA 1.885 63.971 62.100 -0.024 0.000 1.142 440 T CB -0.475 68.355 68.868 -0.064 0.000 0.866 440 T HN 0.476 nan 8.240 nan 0.000 0.444 441 N N 1.058 119.722 118.700 -0.060 0.000 2.383 441 N HA 0.354 4.955 4.740 -0.232 0.000 0.192 441 N C 0.207 175.722 175.510 0.009 0.000 1.141 441 N CA -0.544 52.474 53.050 -0.053 0.000 0.851 441 N CB 0.154 38.569 38.487 -0.119 0.000 0.976 441 N HN 0.300 nan 8.380 nan 0.000 0.465 442 A N 1.610 124.493 122.820 0.106 0.000 2.546 442 A HA 0.107 4.288 4.320 -0.232 0.000 0.243 442 A C 0.165 177.806 177.584 0.094 0.000 1.063 442 A CA 0.416 52.585 52.037 0.220 0.000 0.757 442 A CB -0.002 19.288 19.000 0.484 0.000 0.991 442 A HN 0.369 nan 8.150 nan 0.000 0.503 443 N N 2.486 121.234 118.700 0.080 0.000 2.572 443 N HA 0.372 4.973 4.740 -0.232 0.000 0.287 443 N C -3.101 172.419 175.510 0.016 0.000 1.136 443 N CA -1.362 51.697 53.050 0.015 0.000 0.900 443 N CB 2.094 40.590 38.487 0.015 0.000 1.484 443 N HN 0.360 nan 8.380 nan 0.000 0.526 444 P HA 0.022 nan 4.420 nan 0.000 0.266 444 P C -0.081 177.088 177.300 -0.218 0.000 1.193 444 P CA -0.006 63.017 63.100 -0.128 0.000 0.770 444 P CB 0.839 32.437 31.700 -0.169 0.000 0.836 445 S N 0.853 116.444 115.700 -0.181 0.000 2.614 445 S HA 0.274 4.605 4.470 -0.232 0.000 0.265 445 S C 0.454 174.855 174.600 -0.331 0.000 1.303 445 S CA -0.345 57.762 58.200 -0.155 0.000 1.000 445 S CB -0.214 62.962 63.200 -0.040 0.000 0.935 445 S HN 0.320 nan 8.310 nan 0.000 0.551 446 F N 0.640 120.619 119.950 0.048 0.000 2.727 446 F HA 0.429 4.814 4.527 -0.237 0.000 0.302 446 F C 0.698 176.514 175.800 0.026 0.000 1.107 446 F CA -0.207 57.813 58.000 0.033 0.000 1.277 446 F CB 0.088 39.109 39.000 0.035 0.000 1.079 446 F HN 0.283 nan 8.300 nan 0.000 0.594 447 L N 0.000 121.324 121.223 0.169 0.000 2.949 447 L HA 0.000 4.201 4.340 -0.232 0.000 0.249 447 L CA 0.000 54.903 54.840 0.105 0.000 0.813 447 L CB 0.000 42.108 42.059 0.082 0.000 0.961 447 L HN 0.000 nan 8.230 nan 0.000 0.502