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 3hi1_1_G DATA FIRST_RESID 90 DATA SEQUENCE TENFNMWKNN MVEQMHEDII SLWDQSLKPc VKLTGXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGS VITQAcPKVS FEPIPIHYcA PAGFAILKcN DKKFNGTGPc DATA SEQUENCE TNVSTVQcTH GIRPVVSTQL LLNGSLAEEE IVIRSENFTN NAKTIIVQLN DATA SEQUENCE ESVVINcTRP NNXXXXXXXX XXXXXXXXXX XXXXXXXRQA HcNLSKTQWE DATA SEQUENCE NTLEQIAIKL KEQFGNNKTI IFNPSSGGDP EIVTHSFNcG GEFFYcNSTQ DATA SEQUENCE LFTWNDXXXX XXXXXXXXXX XXRNITLPcR IKQIINMWQE VGKAMYAPPI DATA SEQUENCE RGQIRcSSNI TGLLLTRDGG KDTNGTEIFR PGGGDMRDNW RSELYKYKVV DATA SEQUENCE KIE 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 90 T HA 0.000 nan 4.350 nan 0.000 0.228 90 T C 0.000 174.727 174.700 0.046 0.000 1.109 90 T CA 0.000 62.125 62.100 0.042 0.000 1.349 90 T CB 0.000 68.884 68.868 0.027 0.000 0.612 91 E N 2.143 122.381 120.200 0.063 0.000 2.197 91 E HA 0.494 4.844 4.350 -0.000 0.000 0.281 91 E C -0.704 175.961 176.600 0.108 0.000 0.995 91 E CA -0.483 55.950 56.400 0.056 0.000 0.808 91 E CB 1.180 30.921 29.700 0.068 0.000 1.093 91 E HN 0.249 nan 8.360 nan 0.000 0.394 92 N N 2.158 120.863 118.700 0.008 0.000 2.456 92 N HA 0.371 5.111 4.740 -0.000 0.000 0.288 92 N C -1.164 174.301 175.510 -0.075 0.000 1.059 92 N CA -0.146 52.943 53.050 0.063 0.000 0.946 92 N CB 0.505 39.018 38.487 0.042 0.000 1.150 92 N HN 0.234 nan 8.380 nan 0.000 0.479 93 F N 0.599 120.657 119.950 0.180 0.000 2.556 93 F HA 0.370 4.896 4.527 -0.000 0.000 0.314 93 F C 0.401 176.329 175.800 0.213 0.000 1.106 93 F CA -0.792 57.336 58.000 0.214 0.000 0.911 93 F CB 1.680 40.897 39.000 0.362 0.000 1.190 93 F HN 0.351 nan 8.300 nan 0.000 0.448 94 N N 4.948 123.835 118.700 0.311 0.000 2.690 94 N HA 0.181 4.921 4.740 -0.000 0.000 0.255 94 N C 0.840 176.460 175.510 0.184 0.000 1.195 94 N CA -0.249 52.959 53.050 0.264 0.000 0.790 94 N CB 0.830 39.451 38.487 0.223 0.000 1.216 94 N HN 0.872 nan 8.380 nan 0.000 0.528 95 M N 0.714 120.338 119.600 0.039 0.000 2.435 95 M HA -0.005 4.474 4.480 -0.000 0.000 0.262 95 M C 0.222 176.357 176.300 -0.275 0.000 1.065 95 M CA 0.974 56.158 55.300 -0.192 0.000 1.076 95 M CB -0.099 32.195 32.600 -0.510 0.000 1.403 95 M HN 0.462 nan 8.290 nan 0.000 0.454 96 W N 2.108 123.453 121.300 0.075 0.000 3.077 96 W HA 0.225 4.885 4.660 0.000 0.000 0.266 96 W C 0.102 176.644 176.519 0.038 0.000 1.300 96 W CA 0.102 57.469 57.345 0.037 0.000 1.586 96 W CB 0.154 29.616 29.460 0.003 0.000 1.103 96 W HN 0.241 nan 8.180 nan 0.000 0.652 97 K N 1.661 122.190 120.400 0.216 0.000 2.624 97 K HA 0.128 4.448 4.320 -0.000 0.000 0.200 97 K C -0.588 176.073 176.600 0.102 0.000 1.036 97 K CA -0.185 56.186 56.287 0.140 0.000 1.029 97 K CB 0.627 33.204 32.500 0.128 0.000 1.317 97 K HN -0.326 nan 8.250 nan 0.000 0.555 98 N N 2.116 120.865 118.700 0.081 0.000 2.640 98 N HA 0.126 4.866 4.740 -0.000 0.000 0.262 98 N C 0.052 175.591 175.510 0.048 0.000 1.174 98 N CA -0.349 52.739 53.050 0.065 0.000 0.791 98 N CB 0.548 39.076 38.487 0.068 0.000 1.279 98 N HN 0.272 nan 8.380 nan 0.000 0.535 99 N N 2.522 121.248 118.700 0.043 0.000 2.405 99 N HA -0.163 4.577 4.740 -0.000 0.000 0.189 99 N C 1.314 176.832 175.510 0.014 0.000 1.021 99 N CA 1.032 54.103 53.050 0.036 0.000 0.891 99 N CB 0.107 38.612 38.487 0.031 0.000 0.955 99 N HN 0.655 nan 8.380 nan 0.000 0.443 100 M N -0.014 119.578 119.600 -0.012 0.000 2.159 100 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 100 M C 2.076 178.302 176.300 -0.122 0.000 1.063 100 M CA 1.086 56.325 55.300 -0.102 0.000 1.110 100 M CB -0.216 32.310 32.600 -0.123 0.000 1.374 100 M HN -0.079 nan 8.290 nan 0.000 0.411 101 V N 0.314 120.223 119.914 -0.009 0.000 2.237 101 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 101 V C 2.085 178.271 176.094 0.153 0.000 1.046 101 V CA 2.063 64.419 62.300 0.094 0.000 1.007 101 V CB -0.741 31.151 31.823 0.114 0.000 0.638 101 V HN 0.372 nan 8.190 nan 0.000 0.445 102 E N -0.066 120.204 120.200 0.117 0.000 2.086 102 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 102 E C 2.178 178.867 176.600 0.149 0.000 1.012 102 E CA 1.862 58.346 56.400 0.141 0.000 0.812 102 E CB -0.430 29.327 29.700 0.095 0.000 0.743 102 E HN 0.570 nan 8.360 nan 0.000 0.453 103 Q N 0.227 120.073 119.800 0.077 0.000 2.061 103 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 103 Q C 2.132 178.176 176.000 0.072 0.000 0.984 103 Q CA 2.087 57.935 55.803 0.075 0.000 0.846 103 Q CB -0.385 28.392 28.738 0.065 0.000 0.902 103 Q HN 0.459 nan 8.270 nan 0.000 0.421 104 M N -1.115 118.451 119.600 -0.057 0.000 2.080 104 M HA -0.245 4.235 4.480 -0.000 0.000 0.260 104 M C 1.986 178.185 176.300 -0.170 0.000 1.068 104 M CA 2.298 57.504 55.300 -0.157 0.000 1.109 104 M CB -0.385 31.942 32.600 -0.456 0.000 1.342 104 M HN 0.470 nan 8.290 nan 0.000 0.405 105 H N 0.706 119.709 119.070 -0.113 0.000 2.289 105 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 105 H C 1.858 177.245 175.328 0.098 0.000 1.091 105 H CA 2.577 58.691 56.048 0.110 0.000 1.274 105 H CB -0.118 29.878 29.762 0.391 0.000 1.364 105 H HN 0.427 nan 8.280 nan 0.000 0.490 106 E N 0.545 120.823 120.200 0.131 0.000 2.068 106 E HA -0.206 4.144 4.350 -0.000 0.000 0.207 106 E C 2.000 178.613 176.600 0.022 0.000 1.032 106 E CA 1.581 58.026 56.400 0.074 0.000 0.839 106 E CB -0.477 29.281 29.700 0.098 0.000 0.758 106 E HN 0.673 nan 8.360 nan 0.000 0.457 107 D N 0.380 120.790 120.400 0.017 0.000 2.104 107 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 107 D C 2.296 178.596 176.300 -0.001 0.000 0.994 107 D CA 0.724 54.730 54.000 0.010 0.000 0.830 107 D CB -0.504 40.310 40.800 0.023 0.000 0.959 107 D HN 0.197 nan 8.370 nan 0.000 0.452 108 I N 1.040 121.563 120.570 -0.079 0.000 2.151 108 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 108 I C 2.348 178.556 176.117 0.153 0.000 1.080 108 I CA 0.666 61.949 61.300 -0.028 0.000 1.339 108 I CB -0.116 37.760 38.000 -0.207 0.000 1.039 108 I HN -0.014 nan 8.210 nan 0.000 0.409 109 I N 0.276 120.866 120.570 0.032 0.000 2.118 109 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 109 I C 2.703 178.953 176.117 0.221 0.000 1.070 109 I CA 1.638 63.015 61.300 0.129 0.000 1.327 109 I CB -1.354 36.668 38.000 0.037 0.000 1.034 109 I HN 0.199 nan 8.210 nan 0.000 0.405 110 S N 0.922 116.702 115.700 0.133 0.000 2.365 110 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 110 S C 2.006 176.691 174.600 0.142 0.000 1.039 110 S CA 1.403 59.667 58.200 0.106 0.000 1.033 110 S CB -0.657 62.579 63.200 0.059 0.000 0.887 110 S HN 0.400 nan 8.310 nan 0.000 0.447 111 L N 0.283 121.623 121.223 0.195 0.000 2.189 111 L HA -0.115 4.224 4.340 -0.000 0.000 0.214 111 L C 1.790 178.903 176.870 0.405 0.000 1.097 111 L CA 1.653 56.654 54.840 0.268 0.000 0.764 111 L CB -0.521 41.703 42.059 0.274 0.000 0.900 111 L HN 0.516 nan 8.230 nan 0.000 0.436 112 W N 0.491 121.879 121.300 0.146 0.000 2.441 112 W HA -0.066 4.594 4.660 -0.000 0.000 0.302 112 W C 2.263 178.702 176.519 -0.134 0.000 1.191 112 W CA 1.411 58.620 57.345 -0.227 0.000 1.327 112 W CB -0.257 28.945 29.460 -0.430 0.000 1.128 112 W HN 0.201 nan 8.180 nan 0.000 0.522 113 D N -0.109 120.219 120.400 -0.119 0.000 2.092 113 D HA -0.290 4.350 4.640 -0.000 0.000 0.193 113 D C 2.003 178.181 176.300 -0.203 0.000 0.994 113 D CA 1.735 55.583 54.000 -0.254 0.000 0.828 113 D CB -0.975 39.775 40.800 -0.083 0.000 0.963 113 D HN 0.256 nan 8.370 nan 0.000 0.450 114 Q N 1.318 121.065 119.800 -0.088 0.000 2.156 114 Q HA -0.212 4.128 4.340 -0.000 0.000 0.211 114 Q C 1.935 177.883 176.000 -0.087 0.000 0.995 114 Q CA 2.332 58.093 55.803 -0.070 0.000 0.877 114 Q CB -0.303 28.433 28.738 -0.003 0.000 0.920 114 Q HN 0.312 nan 8.270 nan 0.000 0.416 115 S N -1.194 114.459 115.700 -0.079 0.000 2.607 115 S HA 0.042 4.512 4.470 -0.000 0.000 0.224 115 S C 1.823 176.335 174.600 -0.147 0.000 0.969 115 S CA 0.316 58.481 58.200 -0.058 0.000 0.927 115 S CB -0.002 63.230 63.200 0.053 0.000 0.772 115 S HN 0.429 nan 8.310 nan 0.000 0.533 116 L N -0.211 120.868 121.223 -0.241 0.000 2.467 116 L HA 0.296 4.635 4.340 -0.000 0.000 0.213 116 L C 0.672 177.444 176.870 -0.162 0.000 1.053 116 L CA -0.054 54.653 54.840 -0.221 0.000 0.847 116 L CB -0.179 41.671 42.059 -0.347 0.000 1.075 116 L HN 0.120 nan 8.230 nan 0.000 0.479 117 K N 2.012 122.266 120.400 -0.244 0.000 2.485 117 K HA 0.120 4.440 4.320 -0.000 0.000 0.277 117 K C -2.258 174.209 176.600 -0.222 0.000 0.990 117 K CA -1.223 54.850 56.287 -0.357 0.000 0.994 117 K CB -0.075 32.182 32.500 -0.405 0.000 0.906 117 K HN -0.058 nan 8.250 nan 0.000 0.488 118 P HA 0.197 nan 4.420 nan 0.000 0.281 118 P C -0.552 176.671 177.300 -0.128 0.000 1.281 118 P CA -0.865 62.165 63.100 -0.118 0.000 0.811 118 P CB 0.557 32.218 31.700 -0.065 0.000 1.154 119 c N 0.465 119.016 118.600 -0.081 0.000 2.632 119 c HA 0.280 4.850 4.570 -0.000 0.000 0.415 119 c C 0.836 174.880 174.090 -0.076 0.000 1.332 119 c CA -0.514 55.771 56.329 -0.073 0.000 1.874 119 c CB -0.911 41.571 42.510 -0.046 0.000 2.596 119 c HN 0.342 nan 8.230 nan 0.000 0.590 120 V N 2.644 122.508 119.914 -0.083 0.000 2.488 120 V HA 0.319 4.439 4.120 -0.000 0.000 0.277 120 V C 0.282 176.348 176.094 -0.047 0.000 1.046 120 V CA -0.761 61.496 62.300 -0.072 0.000 0.986 120 V CB 0.205 31.978 31.823 -0.083 0.000 0.989 120 V HN 0.965 nan 8.190 nan 0.000 0.475 121 K N 5.558 125.937 120.400 -0.035 0.000 2.436 121 K HA 0.396 4.716 4.320 -0.000 0.000 0.275 121 K C -0.583 176.003 176.600 -0.024 0.000 0.999 121 K CA -0.330 55.943 56.287 -0.024 0.000 0.980 121 K CB 0.539 33.029 32.500 -0.016 0.000 0.919 121 K HN 0.746 nan 8.250 nan 0.000 0.484 122 L N 2.029 123.240 121.223 -0.020 0.000 2.431 122 L HA 0.444 4.784 4.340 -0.000 0.000 0.260 122 L C 0.383 177.244 176.870 -0.014 0.000 1.098 122 L CA -0.945 53.884 54.840 -0.019 0.000 0.800 122 L CB 1.649 43.697 42.059 -0.018 0.000 1.210 122 L HN 1.008 nan 8.230 nan 0.000 0.465 123 T N -2.057 112.489 114.554 -0.013 0.000 2.901 123 T HA 0.847 5.197 4.350 -0.000 0.000 0.293 123 T C -0.128 174.566 174.700 -0.010 0.000 1.084 123 T CA -0.244 61.850 62.100 -0.010 0.000 1.008 123 T CB 1.942 70.804 68.868 -0.010 0.000 1.170 123 T HN 1.182 nan 8.240 nan 0.000 0.509 199 S N 0.988 116.684 115.700 -0.006 0.000 2.891 199 S HA 0.605 5.075 4.470 -0.000 0.000 0.186 199 S C -0.271 174.324 174.600 -0.008 0.000 1.401 199 S CA -0.205 57.991 58.200 -0.007 0.000 1.035 199 S CB 0.622 63.818 63.200 -0.007 0.000 1.293 199 S HN 1.325 nan 8.310 nan 0.000 0.493 200 V N 0.219 120.128 119.914 -0.008 0.000 2.577 200 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 200 V C 0.941 177.030 176.094 -0.008 0.000 1.042 200 V CA -1.072 61.223 62.300 -0.009 0.000 0.872 200 V CB 0.503 32.320 31.823 -0.010 0.000 0.998 200 V HN 0.514 nan 8.190 nan 0.000 0.423 201 I N 2.777 123.342 120.570 -0.009 0.000 2.060 201 I HA -0.015 4.155 4.170 -0.000 0.000 0.233 201 I C 1.283 177.395 176.117 -0.007 0.000 1.054 201 I CA 1.988 63.284 61.300 -0.008 0.000 1.318 201 I CB -0.441 37.554 38.000 -0.008 0.000 1.054 201 I HN 0.911 nan 8.210 nan 0.000 0.395 202 T N -2.674 111.875 114.554 -0.008 0.000 2.907 202 T HA 0.323 4.673 4.350 -0.000 0.000 0.290 202 T C 0.205 174.899 174.700 -0.010 0.000 1.066 202 T CA -0.811 61.284 62.100 -0.008 0.000 1.012 202 T CB 2.133 70.997 68.868 -0.007 0.000 1.184 202 T HN 0.037 nan 8.240 nan 0.000 0.522 203 Q N -0.167 119.627 119.800 -0.009 0.000 2.424 203 Q HA 0.267 4.607 4.340 -0.000 0.000 0.204 203 Q C 0.932 176.924 176.000 -0.013 0.000 0.933 203 Q CA 0.124 55.920 55.803 -0.012 0.000 0.929 203 Q CB -0.036 28.697 28.738 -0.010 0.000 1.037 203 Q HN 0.864 nan 8.270 nan 0.000 0.511 204 A N 1.742 124.556 122.820 -0.011 0.000 2.476 204 A HA 0.196 4.516 4.320 -0.000 0.000 0.275 204 A C 0.567 178.143 177.584 -0.014 0.000 1.133 204 A CA -0.279 51.752 52.037 -0.010 0.000 0.797 204 A CB -0.507 18.489 19.000 -0.007 0.000 1.081 204 A HN 0.436 nan 8.150 nan 0.000 0.510 205 c N 3.987 122.576 118.600 -0.018 0.000 2.366 205 c HA 0.884 5.454 4.570 -0.000 0.000 0.345 205 c C -2.075 172.004 174.090 -0.019 0.000 1.209 205 c CA -1.887 54.429 56.329 -0.022 0.000 2.050 205 c CB 0.987 43.478 42.510 -0.032 0.000 2.359 205 c HN 0.751 nan 8.230 nan 0.000 0.527 206 P HA 0.375 nan 4.420 nan 0.000 0.286 206 P C -1.093 176.198 177.300 -0.014 0.000 1.269 206 P CA 0.150 63.242 63.100 -0.013 0.000 0.787 206 P CB 0.672 32.364 31.700 -0.012 0.000 0.920 207 K N 2.260 122.656 120.400 -0.007 0.000 2.358 207 K HA 0.352 4.672 4.320 -0.000 0.000 0.260 207 K C -0.728 175.880 176.600 0.014 0.000 0.956 207 K CA -0.937 55.349 56.287 -0.001 0.000 0.834 207 K CB 2.301 34.799 32.500 -0.004 0.000 1.102 207 K HN 0.208 nan 8.250 nan 0.000 0.431 208 V N 3.305 123.232 119.914 0.022 0.000 2.432 208 V HA 0.055 4.174 4.120 -0.000 0.000 0.271 208 V C 0.730 176.866 176.094 0.070 0.000 1.046 208 V CA -0.435 61.885 62.300 0.034 0.000 0.945 208 V CB 0.894 32.732 31.823 0.026 0.000 0.992 208 V HN 0.854 nan 8.190 nan 0.000 0.471 209 S N 4.704 120.446 115.700 0.069 0.000 2.576 209 S HA 0.233 4.702 4.470 -0.000 0.000 0.272 209 S C -0.286 174.416 174.600 0.170 0.000 1.352 209 S CA -0.369 57.898 58.200 0.112 0.000 1.021 209 S CB 0.212 63.459 63.200 0.079 0.000 0.887 209 S HN 0.513 nan 8.310 nan 0.000 0.542 210 F N 2.123 122.112 119.950 0.064 0.000 2.619 210 F HA 0.344 4.871 4.527 -0.000 0.000 0.350 210 F C 0.376 176.207 175.800 0.052 0.000 1.259 210 F CA -0.328 57.731 58.000 0.099 0.000 1.204 210 F CB -0.858 38.267 39.000 0.208 0.000 1.556 210 F HN 0.695 nan 8.300 nan 0.000 0.650 211 E N 4.247 124.321 120.200 -0.209 0.000 2.416 211 E HA 0.348 4.698 4.350 -0.000 0.000 0.273 211 E C -2.608 173.841 176.600 -0.252 0.000 0.935 211 E CA -2.605 53.668 56.400 -0.211 0.000 0.784 211 E CB 1.359 31.008 29.700 -0.084 0.000 1.301 211 E HN 0.151 nan 8.360 nan 0.000 0.454 212 P HA 0.030 nan 4.420 nan 0.000 0.260 212 P C -0.898 176.324 177.300 -0.130 0.000 1.207 212 P CA 0.322 63.324 63.100 -0.163 0.000 0.780 212 P CB 0.107 31.744 31.700 -0.105 0.000 0.789 213 I N 6.619 127.104 120.570 -0.141 0.000 2.359 213 I HA 0.267 4.436 4.170 -0.000 0.000 0.294 213 I C -2.055 173.992 176.117 -0.116 0.000 0.987 213 I CA -3.642 57.591 61.300 -0.112 0.000 1.225 213 I CB 1.201 39.139 38.000 -0.105 0.000 1.366 213 I HN 0.141 nan 8.210 nan 0.000 0.466 214 P HA 0.295 nan 4.420 nan 0.000 0.271 214 P C -0.745 176.448 177.300 -0.178 0.000 1.233 214 P CA 0.220 63.237 63.100 -0.138 0.000 0.764 214 P CB 0.509 32.151 31.700 -0.096 0.000 0.825 215 I N 3.901 124.318 120.570 -0.254 0.000 2.534 215 I HA 0.303 4.473 4.170 -0.000 0.000 0.288 215 I C 0.538 176.451 176.117 -0.340 0.000 1.077 215 I CA -0.759 60.397 61.300 -0.241 0.000 1.051 215 I CB 1.930 39.830 38.000 -0.166 0.000 1.234 215 I HN 0.321 nan 8.210 nan 0.000 0.425 216 H N 4.726 123.711 119.070 -0.142 0.000 2.483 216 H HA 0.426 4.982 4.556 -0.000 0.000 0.338 216 H C -1.380 173.837 175.328 -0.185 0.000 1.152 216 H CA -0.448 55.523 56.048 -0.128 0.000 1.264 216 H CB 1.877 31.574 29.762 -0.109 0.000 1.510 216 H HN 0.377 nan 8.280 nan 0.000 0.530 217 Y N 0.111 120.353 120.300 -0.096 0.000 2.409 217 Y HA 0.304 4.854 4.550 -0.000 0.000 0.339 217 Y C -0.071 175.784 175.900 -0.074 0.000 1.033 217 Y CA -0.268 57.770 58.100 -0.103 0.000 1.094 217 Y CB 1.559 39.927 38.460 -0.153 0.000 1.210 217 Y HN 0.525 nan 8.280 nan 0.000 0.456 218 c N 1.831 120.451 118.600 0.033 0.000 2.888 218 c HA 0.858 5.428 4.570 -0.000 0.000 0.308 218 c C -0.167 173.934 174.090 0.018 0.000 1.213 218 c CA -1.263 55.074 56.329 0.014 0.000 1.461 218 c CB 1.071 43.562 42.510 -0.030 0.000 1.934 218 c HN 0.938 nan 8.230 nan 0.000 0.474 219 A N 2.759 125.603 122.820 0.039 0.000 2.304 219 A HA 0.842 5.162 4.320 -0.000 0.000 0.301 219 A C -2.439 175.180 177.584 0.059 0.000 1.132 219 A CA -0.762 51.306 52.037 0.051 0.000 0.819 219 A CB -0.114 18.959 19.000 0.122 0.000 1.094 219 A HN 0.721 nan 8.150 nan 0.000 0.492 220 P HA 0.431 nan 4.420 nan 0.000 0.274 220 P C -0.126 177.302 177.300 0.213 0.000 1.256 220 P CA -0.274 62.889 63.100 0.104 0.000 0.795 220 P CB 0.468 32.211 31.700 0.071 0.000 1.038 221 A N 0.440 123.353 122.820 0.156 0.000 2.498 221 A HA 0.423 4.742 4.320 -0.000 0.000 0.239 221 A C 1.387 179.061 177.584 0.149 0.000 1.068 221 A CA 0.717 52.827 52.037 0.121 0.000 0.766 221 A CB -1.454 17.586 19.000 0.067 0.000 1.003 221 A HN 0.918 nan 8.150 nan 0.000 0.497 222 G N 0.018 108.833 108.800 0.023 0.000 2.176 222 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.253 222 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.253 222 G C -0.076 174.553 174.900 -0.452 0.000 0.979 222 G CA 0.559 45.547 45.100 -0.186 0.000 0.641 222 G HN 0.831 nan 8.290 nan 0.000 0.530 223 F N 0.054 120.008 119.950 0.008 0.000 2.664 223 F HA 0.874 5.401 4.527 -0.000 0.000 0.329 223 F C 0.371 176.180 175.800 0.015 0.000 1.090 223 F CA -0.264 57.742 58.000 0.011 0.000 0.978 223 F CB 2.132 41.141 39.000 0.015 0.000 1.378 223 F HN 0.597 nan 8.300 nan 0.000 0.495 224 A N 0.622 123.584 122.820 0.236 0.000 2.601 224 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 224 A C -1.914 175.752 177.584 0.138 0.000 1.075 224 A CA -0.582 51.541 52.037 0.143 0.000 0.671 224 A CB 1.152 20.204 19.000 0.087 0.000 1.277 224 A HN 0.616 nan 8.150 nan 0.000 0.417 225 I N 1.041 121.689 120.570 0.130 0.000 2.378 225 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 225 I C -1.072 175.144 176.117 0.166 0.000 0.992 225 I CA -0.731 60.664 61.300 0.159 0.000 1.154 225 I CB 1.563 39.678 38.000 0.192 0.000 1.315 225 I HN 0.421 nan 8.210 nan 0.000 0.448 226 L N 6.887 128.208 121.223 0.163 0.000 2.292 226 L HA 0.367 4.707 4.340 -0.000 0.000 0.284 226 L C 0.052 177.075 176.870 0.255 0.000 1.065 226 L CA -0.177 54.769 54.840 0.177 0.000 0.806 226 L CB 0.903 43.024 42.059 0.104 0.000 1.175 226 L HN 0.464 nan 8.230 nan 0.000 0.431 227 K N 3.452 123.912 120.400 0.100 0.000 2.367 227 K HA 0.325 4.645 4.320 -0.000 0.000 0.263 227 K C -0.758 175.665 176.600 -0.296 0.000 1.000 227 K CA -0.489 55.681 56.287 -0.195 0.000 0.891 227 K CB 1.058 33.407 32.500 -0.252 0.000 1.117 227 K HN 0.691 nan 8.250 nan 0.000 0.443 228 c N 4.574 122.782 118.600 -0.654 0.000 2.632 228 c HA 0.269 4.839 4.570 -0.000 0.000 0.415 228 c C 0.505 174.212 174.090 -0.638 0.000 1.332 228 c CA -0.227 55.553 56.329 -0.915 0.000 1.874 228 c CB -0.644 40.710 42.510 -1.926 0.000 2.596 228 c HN 0.938 nan 8.230 nan 0.000 0.590 229 N N 2.413 120.843 118.700 -0.450 0.000 2.170 229 N HA 0.117 4.857 4.740 -0.000 0.000 0.222 229 N C -0.766 174.616 175.510 -0.214 0.000 1.218 229 N CA -0.137 52.742 53.050 -0.286 0.000 0.889 229 N CB 0.172 38.546 38.487 -0.188 0.000 1.083 229 N HN 0.728 nan 8.380 nan 0.000 0.520 230 D N 1.824 122.059 120.400 -0.274 0.000 2.493 230 D HA -0.001 4.639 4.640 -0.000 0.000 0.240 230 D C 0.468 176.754 176.300 -0.024 0.000 1.142 230 D CA 0.637 54.558 54.000 -0.132 0.000 0.872 230 D CB 0.759 41.485 40.800 -0.123 0.000 1.173 230 D HN -0.185 nan 8.370 nan 0.000 0.467 231 K N 1.881 122.280 120.400 -0.002 0.000 2.489 231 K HA -0.026 4.294 4.320 -0.000 0.000 0.278 231 K C 0.249 176.891 176.600 0.071 0.000 1.000 231 K CA 0.195 56.497 56.287 0.025 0.000 1.012 231 K CB 0.226 32.733 32.500 0.011 0.000 0.903 231 K HN 0.296 nan 8.250 nan 0.000 0.485 232 K N 1.771 122.219 120.400 0.080 0.000 3.730 232 K HA -0.241 4.079 4.320 -0.000 0.000 0.276 232 K C -0.427 176.264 176.600 0.152 0.000 0.904 232 K CA 0.158 56.499 56.287 0.091 0.000 0.741 232 K CB -1.210 31.316 32.500 0.044 0.000 1.542 232 K HN 0.389 nan 8.250 nan 0.000 0.446 233 F N 1.663 121.631 119.950 0.029 0.000 2.484 233 F HA 0.070 4.597 4.527 -0.000 0.000 0.360 233 F C 1.600 177.443 175.800 0.071 0.000 1.101 233 F CA -0.924 57.088 58.000 0.020 0.000 1.251 233 F CB 0.530 39.501 39.000 -0.049 0.000 1.132 233 F HN 0.184 nan 8.300 nan 0.000 0.570 234 N N 3.173 121.568 118.700 -0.508 0.000 2.205 234 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 234 N C 1.625 176.750 175.510 -0.642 0.000 1.015 234 N CA 1.664 54.449 53.050 -0.443 0.000 0.862 234 N CB -0.114 38.240 38.487 -0.222 0.000 0.986 234 N HN 1.027 nan 8.380 nan 0.000 0.429 235 G N -1.000 106.814 108.800 -1.643 0.000 2.258 235 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.233 235 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.233 235 G C 0.147 174.833 174.900 -0.356 0.000 1.006 235 G CA 0.799 45.391 45.100 -0.848 0.000 0.620 235 G HN 0.658 nan 8.290 nan 0.000 0.511 236 T N -2.034 112.404 114.554 -0.193 0.000 2.952 236 T HA 0.860 5.210 4.350 -0.000 0.000 0.305 236 T C 0.439 175.254 174.700 0.191 0.000 1.064 236 T CA 0.662 62.873 62.100 0.185 0.000 1.008 236 T CB 2.254 71.347 68.868 0.375 0.000 1.078 236 T HN 2.338 nan 8.240 nan 0.000 0.459 237 G N 2.742 111.717 108.800 0.292 0.000 2.396 237 G HA2 0.200 4.160 3.960 -0.000 0.000 0.254 237 G HA3 0.200 4.160 3.960 -0.000 0.000 0.254 237 G C -3.279 171.840 174.900 0.366 0.000 1.248 237 G CA -0.823 44.438 45.100 0.269 0.000 1.033 237 G HN 0.818 nan 8.290 nan 0.000 0.502 238 P HA 0.535 nan 4.420 nan 0.000 0.274 238 P C -0.338 177.126 177.300 0.274 0.000 1.237 238 P CA -0.344 62.907 63.100 0.252 0.000 0.793 238 P CB 1.479 33.272 31.700 0.155 0.000 0.977 239 c N 1.265 119.958 118.600 0.154 0.000 2.609 239 c HA 0.519 5.089 4.570 -0.000 0.000 0.313 239 c C 1.656 175.724 174.090 -0.036 0.000 1.175 239 c CA 0.342 56.627 56.329 -0.073 0.000 1.434 239 c CB 0.513 42.765 42.510 -0.429 0.000 2.005 239 c HN 0.827 nan 8.230 nan 0.000 0.471 240 T N 1.112 115.623 114.554 -0.072 0.000 2.925 240 T HA 0.131 4.481 4.350 -0.000 0.000 0.245 240 T C 0.446 175.111 174.700 -0.057 0.000 1.025 240 T CA 0.592 62.670 62.100 -0.037 0.000 1.149 240 T CB -0.335 68.522 68.868 -0.019 0.000 0.866 240 T HN 0.635 nan 8.240 nan 0.000 0.437 241 N N 2.384 121.025 118.700 -0.099 0.000 2.868 241 N HA 0.427 5.167 4.740 -0.000 0.000 0.252 241 N C -1.360 174.072 175.510 -0.130 0.000 1.130 241 N CA -0.216 52.777 53.050 -0.095 0.000 1.026 241 N CB 0.986 39.418 38.487 -0.091 0.000 1.335 241 N HN 0.267 nan 8.380 nan 0.000 0.516 242 V N 1.329 121.195 119.914 -0.080 0.000 2.277 242 V HA 0.228 4.348 4.120 -0.000 0.000 0.269 242 V C 0.520 176.601 176.094 -0.022 0.000 1.036 242 V CA -0.895 61.371 62.300 -0.056 0.000 0.821 242 V CB 0.395 32.250 31.823 0.053 0.000 1.052 242 V HN 0.526 nan 8.190 nan 0.000 0.462 243 S N 3.294 118.967 115.700 -0.044 0.000 2.580 243 S HA 0.483 4.953 4.470 -0.000 0.000 0.274 243 S C 0.274 174.887 174.600 0.021 0.000 1.329 243 S CA -0.250 57.941 58.200 -0.013 0.000 1.036 243 S CB 1.275 64.461 63.200 -0.023 0.000 0.919 243 S HN 0.897 nan 8.310 nan 0.000 0.515 244 T N -0.034 114.540 114.554 0.033 0.000 2.771 244 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 244 T C -0.011 174.726 174.700 0.062 0.000 0.982 244 T CA -0.523 61.610 62.100 0.055 0.000 0.978 244 T CB 0.439 69.333 68.868 0.043 0.000 0.930 244 T HN 1.393 nan 8.240 nan 0.000 0.447 245 V N 1.515 121.484 119.914 0.092 0.000 3.158 245 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 245 V C 0.974 177.124 176.094 0.094 0.000 1.181 245 V CA -1.021 61.336 62.300 0.095 0.000 1.054 245 V CB 1.713 33.615 31.823 0.132 0.000 1.085 245 V HN 0.922 nan 8.190 nan 0.000 0.446 246 Q N -0.626 119.216 119.800 0.071 0.000 2.297 246 Q HA 0.277 4.617 4.340 -0.000 0.000 0.203 246 Q C 0.196 176.228 176.000 0.054 0.000 0.931 246 Q CA 0.924 56.761 55.803 0.056 0.000 0.885 246 Q CB 0.557 29.312 28.738 0.028 0.000 0.991 246 Q HN 0.916 nan 8.270 nan 0.000 0.498 247 c N -0.223 118.411 118.600 0.057 0.000 3.171 247 c HA 0.495 5.065 4.570 -0.000 0.000 0.308 247 c C 0.184 174.314 174.090 0.068 0.000 1.334 247 c CA -0.927 55.428 56.329 0.044 0.000 1.473 247 c CB 1.494 43.998 42.510 -0.010 0.000 1.866 247 c HN 0.515 nan 8.230 nan 0.000 0.465 248 T N -0.829 113.696 114.554 -0.049 0.000 2.816 248 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 248 T C 0.251 174.963 174.700 0.020 0.000 0.993 248 T CA -0.128 61.801 62.100 -0.286 0.000 0.994 248 T CB 0.298 68.683 68.868 -0.806 0.000 1.025 248 T HN 0.871 nan 8.240 nan 0.000 0.529 249 H N -0.380 118.735 119.070 0.076 0.000 2.822 249 H HA 0.275 4.831 4.556 -0.000 0.000 0.373 249 H C 0.731 176.053 175.328 -0.010 0.000 1.223 249 H CA -0.459 55.677 56.048 0.146 0.000 1.436 249 H CB -0.391 29.456 29.762 0.141 0.000 1.439 249 H HN 0.939 nan 8.280 nan 0.000 0.618 250 G N 1.301 110.019 108.800 -0.137 0.000 2.361 250 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 250 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 250 G C -0.219 174.530 174.900 -0.252 0.000 1.261 250 G CA -0.585 44.135 45.100 -0.634 0.000 0.897 250 G HN 0.642 nan 8.290 nan 0.000 0.499 251 I N 1.969 122.358 120.570 -0.301 0.000 2.436 251 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 251 I C 0.197 176.248 176.117 -0.111 0.000 1.010 251 I CA -0.735 60.486 61.300 -0.132 0.000 1.098 251 I CB 2.328 40.237 38.000 -0.151 0.000 1.266 251 I HN 0.332 nan 8.210 nan 0.000 0.434 252 R N 5.960 126.428 120.500 -0.052 0.000 2.522 252 R HA 0.355 4.695 4.340 -0.000 0.000 0.290 252 R C -2.521 173.759 176.300 -0.033 0.000 1.216 252 R CA -1.682 54.381 56.100 -0.063 0.000 1.250 252 R CB 0.210 30.479 30.300 -0.051 0.000 1.143 252 R HN 0.278 nan 8.270 nan 0.000 0.553 253 P HA 0.063 nan 4.420 nan 0.000 0.276 253 P C -0.537 176.800 177.300 0.062 0.000 1.230 253 P CA -0.258 62.859 63.100 0.027 0.000 0.776 253 P CB 1.034 32.613 31.700 -0.202 0.000 0.888 254 V N 3.925 123.961 119.914 0.203 0.000 2.448 254 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 254 V C 0.224 176.486 176.094 0.280 0.000 1.025 254 V CA -0.897 61.492 62.300 0.148 0.000 0.859 254 V CB 2.049 33.911 31.823 0.064 0.000 0.988 254 V HN 0.235 nan 8.190 nan 0.000 0.431 255 V N 5.341 125.411 119.914 0.259 0.000 2.439 255 V HA 0.528 4.648 4.120 -0.000 0.000 0.271 255 V C 0.496 176.718 176.094 0.213 0.000 1.040 255 V CA 0.604 63.093 62.300 0.315 0.000 1.002 255 V CB 0.673 32.716 31.823 0.366 0.000 1.000 255 V HN 1.165 nan 8.190 nan 0.000 0.477 256 S N 3.293 119.062 115.700 0.115 0.000 2.636 256 S HA 0.772 5.242 4.470 -0.000 0.000 0.268 256 S C -0.561 174.043 174.600 0.006 0.000 1.159 256 S CA -0.298 57.947 58.200 0.076 0.000 0.815 256 S CB 2.325 65.593 63.200 0.114 0.000 1.130 256 S HN 0.848 nan 8.310 nan 0.000 0.471 257 T N -1.593 112.964 114.554 0.004 0.000 2.930 257 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 257 T C 0.502 175.305 174.700 0.172 0.000 1.052 257 T CA 0.015 62.132 62.100 0.028 0.000 1.017 257 T CB 1.402 70.264 68.868 -0.009 0.000 1.137 257 T HN 0.951 nan 8.240 nan 0.000 0.511 258 Q N -0.712 119.159 119.800 0.118 0.000 2.171 258 Q HA -0.223 4.117 4.340 -0.000 0.000 0.177 258 Q C -0.199 175.915 176.000 0.188 0.000 2.915 258 Q CA 1.725 57.618 55.803 0.149 0.000 0.195 258 Q CB -1.485 27.392 28.738 0.231 0.000 0.201 258 Q HN 0.706 nan 8.270 nan 0.000 0.378 259 L N 2.012 123.402 121.223 0.278 0.000 2.296 259 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 259 L C -0.114 176.834 176.870 0.130 0.000 1.023 259 L CA -0.552 54.377 54.840 0.149 0.000 0.812 259 L CB 1.014 43.022 42.059 -0.084 0.000 1.223 259 L HN 0.128 nan 8.230 nan 0.000 0.421 260 L N 5.004 126.267 121.223 0.067 0.000 2.331 260 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 260 L C -0.337 176.548 176.870 0.025 0.000 1.106 260 L CA -0.054 54.811 54.840 0.040 0.000 0.824 260 L CB 0.673 42.746 42.059 0.022 0.000 1.142 260 L HN 0.432 nan 8.230 nan 0.000 0.443 261 L N 3.875 125.110 121.223 0.020 0.000 2.362 261 L HA 0.471 4.811 4.340 -0.000 0.000 0.271 261 L C 0.248 177.114 176.870 -0.007 0.000 1.002 261 L CA -0.817 54.009 54.840 -0.022 0.000 0.818 261 L CB 1.611 43.623 42.059 -0.077 0.000 1.298 261 L HN 0.592 nan 8.230 nan 0.000 0.420 262 N N 0.605 119.290 118.700 -0.025 0.000 2.714 262 N HA -0.158 4.582 4.740 -0.000 0.000 0.250 262 N C 0.073 175.596 175.510 0.023 0.000 1.117 262 N CA 1.084 54.127 53.050 -0.012 0.000 0.719 262 N CB -1.049 37.425 38.487 -0.023 0.000 1.081 262 N HN 0.956 nan 8.380 nan 0.000 0.557 263 G N -1.413 107.407 108.800 0.034 0.000 2.531 263 G HA2 0.564 4.524 3.960 -0.000 0.000 0.281 263 G HA3 0.564 4.524 3.960 -0.000 0.000 0.281 263 G C -0.122 174.810 174.900 0.054 0.000 1.382 263 G CA -0.214 44.925 45.100 0.065 0.000 1.045 263 G HN 0.153 nan 8.290 nan 0.000 0.533 264 S N -0.855 114.890 115.700 0.075 0.000 2.584 264 S HA 0.388 4.858 4.470 -0.000 0.000 0.273 264 S C 0.030 174.649 174.600 0.031 0.000 1.311 264 S CA -0.326 57.903 58.200 0.048 0.000 1.034 264 S CB 0.912 64.150 63.200 0.064 0.000 0.939 264 S HN 0.341 nan 8.310 nan 0.000 0.513 265 L N 2.096 123.326 121.223 0.013 0.000 2.325 265 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 265 L C 0.642 177.515 176.870 0.005 0.000 1.054 265 L CA -0.893 53.948 54.840 0.002 0.000 0.804 265 L CB 0.818 42.873 42.059 -0.006 0.000 1.200 265 L HN 0.720 nan 8.230 nan 0.000 0.436 266 A N 1.984 124.800 122.820 -0.006 0.000 2.546 266 A HA -0.009 4.310 4.320 -0.000 0.000 0.243 266 A C 1.232 178.817 177.584 0.001 0.000 1.063 266 A CA 0.039 52.074 52.037 -0.003 0.000 0.757 266 A CB 0.100 19.086 19.000 -0.023 0.000 0.991 266 A HN 0.974 nan 8.150 nan 0.000 0.503 267 E N 1.434 121.642 120.200 0.013 0.000 2.070 267 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 267 E C 1.259 177.857 176.600 -0.004 0.000 1.004 267 E CA 2.294 58.697 56.400 0.005 0.000 0.805 267 E CB 0.158 29.864 29.700 0.009 0.000 0.744 267 E HN 0.909 nan 8.360 nan 0.000 0.451 268 E N -0.964 119.233 120.200 -0.005 0.000 2.357 268 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 268 E C 0.223 176.812 176.600 -0.018 0.000 1.022 268 E CA -0.064 56.330 56.400 -0.011 0.000 1.068 268 E CB 0.432 30.127 29.700 -0.008 0.000 1.465 268 E HN -0.067 nan 8.360 nan 0.000 0.503 269 E N 0.242 120.430 120.200 -0.021 0.000 2.355 269 E HA 0.305 4.655 4.350 -0.000 0.000 0.261 269 E C -0.657 175.920 176.600 -0.038 0.000 0.943 269 E CA -0.752 55.629 56.400 -0.032 0.000 0.806 269 E CB 1.130 30.811 29.700 -0.033 0.000 1.286 269 E HN 0.017 nan 8.360 nan 0.000 0.424 270 I N 1.567 122.106 120.570 -0.052 0.000 2.826 270 I HA -0.027 4.142 4.170 -0.000 0.000 0.295 270 I C -0.193 175.894 176.117 -0.050 0.000 1.213 270 I CA 0.577 61.841 61.300 -0.061 0.000 1.436 270 I CB -0.815 37.136 38.000 -0.083 0.000 1.348 270 I HN 0.139 nan 8.210 nan 0.000 0.570 271 V N 7.546 127.431 119.914 -0.048 0.000 2.540 271 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 271 V C 0.086 176.164 176.094 -0.026 0.000 1.035 271 V CA -0.730 61.547 62.300 -0.038 0.000 0.873 271 V CB 2.213 34.011 31.823 -0.042 0.000 0.992 271 V HN 0.631 nan 8.190 nan 0.000 0.428 272 I N 1.968 122.550 120.570 0.019 0.000 2.693 272 I HA 0.854 5.024 4.170 -0.000 0.000 0.303 272 I C -0.526 175.724 176.117 0.221 0.000 1.025 272 I CA -0.842 60.519 61.300 0.101 0.000 1.086 272 I CB 2.212 40.300 38.000 0.146 0.000 1.268 272 I HN 0.510 nan 8.210 nan 0.000 0.440 273 R N 2.563 123.208 120.500 0.242 0.000 2.651 273 R HA 0.706 5.046 4.340 -0.000 0.000 0.278 273 R C -1.389 175.011 176.300 0.166 0.000 1.010 273 R CA -0.740 55.539 56.100 0.299 0.000 0.896 273 R CB 2.351 32.749 30.300 0.164 0.000 1.211 273 R HN 0.835 nan 8.270 nan 0.000 0.456 274 S N 0.086 115.670 115.700 -0.195 0.000 2.535 274 S HA 0.072 4.542 4.470 -0.000 0.000 0.272 274 S C 0.187 173.986 174.600 -1.335 0.000 1.149 274 S CA -0.671 57.096 58.200 -0.722 0.000 0.888 274 S CB 1.882 64.304 63.200 -1.297 0.000 1.110 274 S HN 0.808 nan 8.310 nan 0.000 0.463 275 E N 2.050 121.097 120.200 -1.923 0.000 2.396 275 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 275 E C 0.182 176.229 176.600 -0.922 0.000 1.023 275 E CA 0.758 55.946 56.400 -2.020 0.000 0.857 275 E CB 0.127 28.862 29.700 -1.608 0.000 0.775 275 E HN 0.468 nan 8.360 nan 0.000 0.525 276 N N -2.451 115.785 118.700 -0.774 0.000 3.452 276 N HA 0.018 4.758 4.740 -0.000 0.000 0.231 276 N C -1.165 174.072 175.510 -0.455 0.000 1.264 276 N CA -0.437 52.361 53.050 -0.421 0.000 0.928 276 N CB 0.096 38.425 38.487 -0.264 0.000 1.547 276 N HN -0.090 nan 8.380 nan 0.000 0.509 277 F N -0.015 119.891 119.950 -0.073 0.000 2.637 277 F HA 0.203 4.730 4.527 -0.000 0.000 0.284 277 F C 2.149 178.031 175.800 0.137 0.000 1.105 277 F CA 0.371 58.390 58.000 0.031 0.000 1.356 277 F CB 0.206 39.121 39.000 -0.143 0.000 1.096 277 F HN 0.442 nan 8.300 nan 0.000 0.616 278 T N -0.520 114.164 114.554 0.217 0.000 2.833 278 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 278 T C 1.020 175.775 174.700 0.091 0.000 1.054 278 T CA 0.879 63.075 62.100 0.160 0.000 1.135 278 T CB -0.425 68.494 68.868 0.085 0.000 0.869 278 T HN -0.072 nan 8.240 nan 0.000 0.466 279 N N 2.842 121.558 118.700 0.026 0.000 2.402 279 N HA 0.022 4.762 4.740 -0.000 0.000 0.259 279 N C 0.850 176.348 175.510 -0.019 0.000 1.167 279 N CA -0.262 52.774 53.050 -0.023 0.000 0.949 279 N CB 0.319 38.757 38.487 -0.082 0.000 1.212 279 N HN 0.321 nan 8.380 nan 0.000 0.493 280 N N 3.380 122.076 118.700 -0.006 0.000 2.512 280 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 280 N C 1.173 176.659 175.510 -0.041 0.000 1.073 280 N CA 0.743 53.782 53.050 -0.018 0.000 0.911 280 N CB -0.262 38.193 38.487 -0.052 0.000 0.964 280 N HN 0.380 nan 8.380 nan 0.000 0.447 281 A N 1.040 123.830 122.820 -0.051 0.000 1.930 281 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 281 A C 1.084 178.626 177.584 -0.070 0.000 1.175 281 A CA 0.744 52.747 52.037 -0.056 0.000 0.627 281 A CB -0.291 18.675 19.000 -0.056 0.000 0.815 281 A HN 0.127 nan 8.150 nan 0.000 0.443 282 K N 1.767 122.102 120.400 -0.108 0.000 2.401 282 K HA 0.211 4.531 4.320 -0.000 0.000 0.278 282 K C -0.088 176.443 176.600 -0.114 0.000 1.018 282 K CA 0.167 56.357 56.287 -0.161 0.000 0.981 282 K CB 0.065 32.384 32.500 -0.302 0.000 0.933 282 K HN 0.271 nan 8.250 nan 0.000 0.477 283 T N 2.747 117.256 114.554 -0.076 0.000 2.898 283 T HA 0.276 4.626 4.350 -0.000 0.000 0.301 283 T C 0.837 175.536 174.700 -0.001 0.000 1.049 283 T CA -0.221 61.874 62.100 -0.008 0.000 1.095 283 T CB 0.438 69.320 68.868 0.025 0.000 0.976 283 T HN 0.315 nan 8.240 nan 0.000 0.539 284 I N 2.472 123.082 120.570 0.065 0.000 2.362 284 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 284 I C -0.213 175.965 176.117 0.103 0.000 0.994 284 I CA -0.615 60.744 61.300 0.099 0.000 1.158 284 I CB 1.239 39.368 38.000 0.216 0.000 1.315 284 I HN 0.422 nan 8.210 nan 0.000 0.451 285 I N 6.885 127.515 120.570 0.100 0.000 2.315 285 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 285 I C -0.247 175.885 176.117 0.025 0.000 1.006 285 I CA -0.736 60.592 61.300 0.046 0.000 1.265 285 I CB 1.457 39.461 38.000 0.006 0.000 1.387 285 I HN 0.213 nan 8.210 nan 0.000 0.475 286 V N 6.564 126.484 119.914 0.009 0.000 2.439 286 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 286 V C 0.034 176.101 176.094 -0.046 0.000 1.039 286 V CA -0.524 61.766 62.300 -0.016 0.000 0.913 286 V CB 1.346 33.154 31.823 -0.025 0.000 0.983 286 V HN 0.715 nan 8.190 nan 0.000 0.460 287 Q N 4.234 123.994 119.800 -0.066 0.000 2.341 287 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 287 Q C -1.305 174.659 176.000 -0.060 0.000 1.013 287 Q CA -0.597 55.162 55.803 -0.074 0.000 0.798 287 Q CB 1.551 30.216 28.738 -0.121 0.000 1.253 287 Q HN 0.717 nan 8.270 nan 0.000 0.457 288 L N 3.384 124.577 121.223 -0.050 0.000 2.371 288 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 288 L C 1.557 178.403 176.870 -0.041 0.000 1.124 288 L CA -0.466 54.342 54.840 -0.055 0.000 0.816 288 L CB 0.491 42.519 42.059 -0.052 0.000 1.129 288 L HN 0.728 nan 8.230 nan 0.000 0.448 289 N N 1.131 119.804 118.700 -0.045 0.000 2.424 289 N HA -0.072 4.668 4.740 -0.000 0.000 0.178 289 N C 0.110 175.602 175.510 -0.030 0.000 1.060 289 N CA 0.348 53.378 53.050 -0.033 0.000 0.901 289 N CB 0.403 38.870 38.487 -0.033 0.000 0.979 289 N HN 0.714 nan 8.380 nan 0.000 0.451 290 E N 0.515 120.693 120.200 -0.037 0.000 2.216 290 E HA 0.232 4.582 4.350 -0.000 0.000 0.260 290 E C -1.288 175.297 176.600 -0.025 0.000 0.880 290 E CA -0.490 55.892 56.400 -0.030 0.000 0.765 290 E CB 1.492 31.171 29.700 -0.035 0.000 1.174 290 E HN 0.117 nan 8.360 nan 0.000 0.417 291 S N 2.747 118.438 115.700 -0.016 0.000 2.568 291 S HA 0.192 4.662 4.470 -0.000 0.000 0.282 291 S C -0.384 174.215 174.600 -0.001 0.000 1.338 291 S CA -0.374 57.820 58.200 -0.010 0.000 1.045 291 S CB 0.607 63.799 63.200 -0.013 0.000 0.873 291 S HN 0.334 nan 8.310 nan 0.000 0.516 292 V N 5.639 125.561 119.914 0.013 0.000 2.444 292 V HA 0.359 4.479 4.120 -0.000 0.000 0.294 292 V C -0.112 175.975 176.094 -0.011 0.000 1.022 292 V CA -0.825 61.492 62.300 0.029 0.000 0.850 292 V CB 1.524 33.417 31.823 0.117 0.000 0.992 292 V HN 0.817 nan 8.190 nan 0.000 0.426 293 V N 5.722 125.622 119.914 -0.023 0.000 2.924 293 V HA 0.471 4.590 4.120 -0.000 0.000 0.305 293 V C 0.023 176.069 176.094 -0.080 0.000 1.073 293 V CA -0.273 61.997 62.300 -0.051 0.000 1.098 293 V CB 1.484 33.284 31.823 -0.039 0.000 1.000 293 V HN 0.794 nan 8.190 nan 0.000 0.484 294 I N 2.370 122.876 120.570 -0.107 0.000 2.667 294 I HA 0.454 4.624 4.170 -0.000 0.000 0.288 294 I C -1.415 174.622 176.117 -0.133 0.000 1.267 294 I CA -0.360 60.858 61.300 -0.136 0.000 1.055 294 I CB 1.785 39.668 38.000 -0.194 0.000 1.294 294 I HN 0.629 nan 8.210 nan 0.000 0.429 295 N N 6.617 125.253 118.700 -0.107 0.000 2.400 295 N HA 0.658 5.398 4.740 -0.000 0.000 0.288 295 N C -1.503 173.932 175.510 -0.125 0.000 1.024 295 N CA -0.160 52.827 53.050 -0.105 0.000 0.894 295 N CB 1.742 40.185 38.487 -0.072 0.000 1.173 295 N HN 0.487 nan 8.380 nan 0.000 0.487 296 c N 0.548 119.078 118.600 -0.116 0.000 2.797 296 c HA 0.845 5.415 4.570 -0.000 0.000 0.306 296 c C -0.317 173.768 174.090 -0.009 0.000 1.207 296 c CA -0.920 55.366 56.329 -0.071 0.000 1.507 296 c CB 1.194 43.692 42.510 -0.019 0.000 2.028 296 c HN 0.818 nan 8.230 nan 0.000 0.475 297 T N -0.484 114.122 114.554 0.086 0.000 2.912 297 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 297 T C -0.757 174.100 174.700 0.261 0.000 1.052 297 T CA -0.763 61.420 62.100 0.138 0.000 0.996 297 T CB 1.073 69.977 68.868 0.059 0.000 1.070 297 T HN 0.636 nan 8.240 nan 0.000 0.465 298 R N 2.253 122.903 120.500 0.250 0.000 2.522 298 R HA 0.208 4.548 4.340 -0.000 0.000 0.284 298 R C -2.474 173.891 176.300 0.109 0.000 1.032 298 R CA -1.322 54.885 56.100 0.178 0.000 1.049 298 R CB -0.003 30.386 30.300 0.148 0.000 0.956 298 R HN 0.477 nan 8.270 nan 0.000 0.422 299 P HA -0.109 nan 4.420 nan 0.000 0.260 299 P C -0.264 177.069 177.300 0.055 0.000 1.185 299 P CA 0.182 63.318 63.100 0.061 0.000 0.763 299 P CB 0.183 31.900 31.700 0.029 0.000 0.776 300 N N 3.893 122.628 118.700 0.058 0.000 2.347 300 N HA -0.104 4.636 4.740 -0.000 0.000 0.278 300 N C -0.109 175.424 175.510 0.039 0.000 1.367 300 N CA 1.011 54.090 53.050 0.048 0.000 0.898 300 N CB -0.671 37.843 38.487 0.045 0.000 1.203 300 N HN 0.322 nan 8.380 nan 0.000 0.491 328 Q N 1.570 121.411 119.800 0.069 0.000 2.279 328 Q HA 0.554 4.894 4.340 -0.000 0.000 0.256 328 Q C 0.127 176.230 176.000 0.171 0.000 0.937 328 Q CA -0.248 55.598 55.803 0.073 0.000 0.933 328 Q CB 1.786 30.541 28.738 0.028 0.000 1.189 328 Q HN 0.429 nan 8.270 nan 0.000 0.417 329 A N 3.410 126.301 122.820 0.118 0.000 2.600 329 A HA 0.099 4.419 4.320 -0.000 0.000 0.244 329 A C -0.295 177.447 177.584 0.263 0.000 1.016 329 A CA 0.860 52.977 52.037 0.133 0.000 0.778 329 A CB -0.613 18.323 19.000 -0.107 0.000 0.920 329 A HN 0.933 nan 8.150 nan 0.000 0.513 330 H N -1.869 117.305 119.070 0.173 0.000 2.902 330 H HA 0.700 5.256 4.556 -0.000 0.000 0.297 330 H C -1.280 174.168 175.328 0.201 0.000 1.406 330 H CA -0.993 55.155 56.048 0.167 0.000 1.134 330 H CB 0.838 30.658 29.762 0.097 0.000 1.833 330 H HN 0.612 nan 8.280 nan 0.000 0.527 331 c N 1.412 120.063 118.600 0.085 0.000 2.609 331 c HA 0.568 5.138 4.570 -0.000 0.000 0.313 331 c C -0.723 173.390 174.090 0.038 0.000 1.175 331 c CA -0.661 55.659 56.329 -0.015 0.000 1.434 331 c CB 0.962 43.511 42.510 0.066 0.000 2.005 331 c HN 0.776 nan 8.230 nan 0.000 0.471 332 N N 1.112 119.802 118.700 -0.016 0.000 2.443 332 N HA 0.899 5.639 4.740 -0.000 0.000 0.293 332 N C -1.225 174.252 175.510 -0.055 0.000 1.159 332 N CA -0.430 52.627 53.050 0.011 0.000 0.904 332 N CB 1.515 40.037 38.487 0.059 0.000 1.214 332 N HN 0.649 nan 8.380 nan 0.000 0.513 333 L N -0.310 120.878 121.223 -0.059 0.000 2.545 333 L HA 0.400 4.740 4.340 -0.000 0.000 0.258 333 L C -0.727 176.119 176.870 -0.041 0.000 0.942 333 L CA -0.439 54.345 54.840 -0.094 0.000 0.855 333 L CB 2.082 44.012 42.059 -0.215 0.000 1.374 333 L HN 0.472 nan 8.230 nan 0.000 0.411 334 S N 3.512 119.207 115.700 -0.009 0.000 2.443 334 S HA 0.136 4.606 4.470 -0.000 0.000 0.284 334 S C 1.110 175.750 174.600 0.067 0.000 1.206 334 S CA 0.260 58.476 58.200 0.027 0.000 1.074 334 S CB 0.199 63.418 63.200 0.031 0.000 0.963 334 S HN 0.781 nan 8.310 nan 0.000 0.501 335 K N 3.278 123.716 120.400 0.063 0.000 1.969 335 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 335 K C 2.134 178.814 176.600 0.134 0.000 1.048 335 K CA 2.184 58.533 56.287 0.103 0.000 0.948 335 K CB -0.879 31.667 32.500 0.077 0.000 0.726 335 K HN 0.823 nan 8.250 nan 0.000 0.442 336 T N -0.924 113.683 114.554 0.089 0.000 2.897 336 T HA -0.233 4.117 4.350 -0.000 0.000 0.271 336 T C 1.934 176.670 174.700 0.059 0.000 1.084 336 T CA 1.678 63.823 62.100 0.074 0.000 1.123 336 T CB -0.228 68.672 68.868 0.052 0.000 0.865 336 T HN 0.462 nan 8.240 nan 0.000 0.496 337 Q N -0.810 119.032 119.800 0.069 0.000 2.096 337 Q HA -0.051 4.289 4.340 -0.000 0.000 0.197 337 Q C 2.127 178.164 176.000 0.062 0.000 0.964 337 Q CA 0.968 56.802 55.803 0.051 0.000 0.838 337 Q CB -0.287 28.485 28.738 0.056 0.000 0.906 337 Q HN 0.814 nan 8.270 nan 0.000 0.444 338 W N 1.567 122.817 121.300 -0.082 0.000 2.408 338 W HA -0.146 4.513 4.660 -0.000 0.000 0.311 338 W C 1.325 177.757 176.519 -0.145 0.000 1.190 338 W CA 1.595 58.862 57.345 -0.130 0.000 1.321 338 W CB -0.022 29.354 29.460 -0.141 0.000 1.143 338 W HN 0.236 nan 8.180 nan 0.000 0.501 339 E N 0.492 120.670 120.200 -0.037 0.000 2.097 339 E HA -0.337 4.013 4.350 -0.000 0.000 0.196 339 E C 1.730 178.189 176.600 -0.234 0.000 1.000 339 E CA 1.868 58.204 56.400 -0.106 0.000 0.804 339 E CB -0.772 29.010 29.700 0.136 0.000 0.740 339 E HN 0.308 nan 8.360 nan 0.000 0.454 340 N N 0.282 118.899 118.700 -0.138 0.000 2.061 340 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 340 N C 1.716 177.060 175.510 -0.277 0.000 1.030 340 N CA 2.347 55.310 53.050 -0.144 0.000 0.856 340 N CB -0.067 38.373 38.487 -0.078 0.000 1.023 340 N HN 0.042 nan 8.380 nan 0.000 0.424 341 T N 0.707 115.027 114.554 -0.390 0.000 2.674 341 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 341 T C 1.950 176.262 174.700 -0.646 0.000 1.039 341 T CA 1.159 62.967 62.100 -0.488 0.000 1.150 341 T CB -0.486 68.028 68.868 -0.589 0.000 0.864 341 T HN 0.166 nan 8.240 nan 0.000 0.427 342 L N 0.816 121.471 121.223 -0.946 0.000 2.043 342 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 342 L C 2.826 179.157 176.870 -0.898 0.000 1.075 342 L CA 1.637 55.853 54.840 -1.041 0.000 0.752 342 L CB -0.681 40.586 42.059 -1.321 0.000 0.891 342 L HN 0.389 nan 8.230 nan 0.000 0.432 343 E N -0.635 119.079 120.200 -0.810 0.000 2.058 343 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 343 E C 2.285 178.717 176.600 -0.280 0.000 0.997 343 E CA 1.013 57.129 56.400 -0.473 0.000 0.801 343 E CB -0.101 29.527 29.700 -0.120 0.000 0.746 343 E HN 0.430 nan 8.360 nan 0.000 0.450 344 Q N 0.423 120.067 119.800 -0.261 0.000 2.135 344 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 344 Q C 2.262 178.155 176.000 -0.179 0.000 0.981 344 Q CA 1.161 56.855 55.803 -0.182 0.000 0.856 344 Q CB -0.245 28.387 28.738 -0.176 0.000 0.902 344 Q HN 0.439 nan 8.270 nan 0.000 0.425 345 I N 0.188 120.613 120.570 -0.243 0.000 2.163 345 I HA -0.241 3.928 4.170 -0.000 0.000 0.240 345 I C 2.340 178.380 176.117 -0.128 0.000 1.081 345 I CA 0.929 62.119 61.300 -0.184 0.000 1.353 345 I CB -0.630 37.237 38.000 -0.223 0.000 1.054 345 I HN 0.058 nan 8.210 nan 0.000 0.407 346 A N 1.563 124.296 122.820 -0.145 0.000 1.903 346 A HA -0.250 4.069 4.320 -0.000 0.000 0.219 346 A C 2.290 179.846 177.584 -0.048 0.000 1.191 346 A CA 1.963 53.936 52.037 -0.107 0.000 0.638 346 A CB -1.071 17.866 19.000 -0.106 0.000 0.823 346 A HN 0.423 nan 8.150 nan 0.000 0.451 347 I N -0.582 119.958 120.570 -0.050 0.000 2.118 347 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 347 I C 2.246 178.343 176.117 -0.032 0.000 1.070 347 I CA 1.624 62.909 61.300 -0.025 0.000 1.327 347 I CB -0.327 37.652 38.000 -0.035 0.000 1.034 347 I HN 0.158 nan 8.210 nan 0.000 0.405 348 K N 0.679 121.046 120.400 -0.055 0.000 2.280 348 K HA -0.071 4.248 4.320 -0.000 0.000 0.202 348 K C 1.981 178.553 176.600 -0.047 0.000 1.047 348 K CA 1.215 57.465 56.287 -0.060 0.000 0.942 348 K CB -0.326 32.133 32.500 -0.069 0.000 0.739 348 K HN 0.403 nan 8.250 nan 0.000 0.457 349 L N 0.346 121.562 121.223 -0.011 0.000 2.202 349 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 349 L C 2.263 179.253 176.870 0.200 0.000 1.083 349 L CA 0.756 55.665 54.840 0.115 0.000 0.790 349 L CB -0.248 41.812 42.059 0.002 0.000 0.942 349 L HN 0.019 nan 8.230 nan 0.000 0.452 350 K N 0.463 120.924 120.400 0.102 0.000 2.063 350 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 350 K C 1.939 178.568 176.600 0.049 0.000 1.048 350 K CA 1.556 57.902 56.287 0.097 0.000 0.928 350 K CB -0.175 32.359 32.500 0.057 0.000 0.713 350 K HN 0.374 nan 8.250 nan 0.000 0.442 351 E N 0.615 120.810 120.200 -0.008 0.000 2.085 351 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 351 E C 2.158 178.679 176.600 -0.131 0.000 0.994 351 E CA 1.286 57.650 56.400 -0.061 0.000 0.801 351 E CB 0.009 29.662 29.700 -0.080 0.000 0.743 351 E HN 0.198 nan 8.360 nan 0.000 0.453 352 Q N -0.425 119.257 119.800 -0.197 0.000 2.269 352 Q HA -0.030 4.310 4.340 -0.000 0.000 0.201 352 Q C 0.638 176.278 176.000 -0.602 0.000 0.946 352 Q CA 1.088 56.586 55.803 -0.508 0.000 0.877 352 Q CB 0.240 28.516 28.738 -0.770 0.000 0.963 352 Q HN 0.199 nan 8.270 nan 0.000 0.472 353 F N -0.500 119.412 119.950 -0.065 0.000 2.735 353 F HA 0.477 5.004 4.527 -0.000 0.000 0.304 353 F C 0.426 176.221 175.800 -0.008 0.000 1.119 353 F CA 0.033 58.026 58.000 -0.012 0.000 1.280 353 F CB 1.120 40.153 39.000 0.055 0.000 0.994 353 F HN 0.040 nan 8.300 nan 0.000 0.520 354 G N 2.035 110.884 108.800 0.083 0.000 3.450 354 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.668 354 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.668 354 G C 0.207 175.150 174.900 0.072 0.000 0.941 354 G CA -0.258 44.877 45.100 0.058 0.000 0.766 354 G HN 0.453 nan 8.290 nan 0.000 0.451 355 N N 1.308 120.033 118.700 0.042 0.000 2.501 355 N HA -0.063 4.677 4.740 -0.000 0.000 0.195 355 N C 1.314 176.846 175.510 0.037 0.000 1.213 355 N CA 0.679 53.755 53.050 0.042 0.000 0.864 355 N CB -0.101 38.400 38.487 0.024 0.000 0.999 355 N HN 0.744 nan 8.380 nan 0.000 0.454 356 N N 0.046 118.768 118.700 0.036 0.000 2.383 356 N HA -0.030 4.709 4.740 -0.000 0.000 0.192 356 N C -0.394 175.133 175.510 0.028 0.000 1.141 356 N CA 0.070 53.136 53.050 0.027 0.000 0.851 356 N CB 0.306 38.806 38.487 0.021 0.000 0.976 356 N HN 0.220 nan 8.380 nan 0.000 0.465 357 K N 0.333 120.758 120.400 0.042 0.000 2.156 357 K HA 0.359 4.679 4.320 -0.000 0.000 0.250 357 K C -0.520 176.101 176.600 0.035 0.000 0.955 357 K CA -0.556 55.753 56.287 0.037 0.000 0.855 357 K CB 1.514 34.048 32.500 0.056 0.000 1.101 357 K HN -0.099 nan 8.250 nan 0.000 0.434 358 T N 1.860 116.423 114.554 0.016 0.000 2.795 358 T HA 0.378 4.728 4.350 -0.000 0.000 0.282 358 T C -0.159 174.552 174.700 0.019 0.000 0.980 358 T CA -0.602 61.506 62.100 0.012 0.000 1.012 358 T CB 0.569 69.427 68.868 -0.017 0.000 0.936 358 T HN 0.228 nan 8.240 nan 0.000 0.457 359 I N 4.091 124.690 120.570 0.048 0.000 2.359 359 I HA 0.414 4.583 4.170 -0.000 0.000 0.294 359 I C -0.439 175.673 176.117 -0.008 0.000 0.987 359 I CA -0.535 60.787 61.300 0.036 0.000 1.225 359 I CB 0.956 38.955 38.000 -0.001 0.000 1.366 359 I HN 0.456 nan 8.210 nan 0.000 0.466 360 I N 6.612 127.136 120.570 -0.076 0.000 2.647 360 I HA 0.373 4.543 4.170 -0.000 0.000 0.295 360 I C -0.787 175.283 176.117 -0.078 0.000 1.078 360 I CA -0.637 60.632 61.300 -0.051 0.000 1.048 360 I CB 1.700 39.697 38.000 -0.004 0.000 1.239 360 I HN 0.281 nan 8.210 nan 0.000 0.421 361 F N 4.023 124.207 119.950 0.391 0.000 2.427 361 F HA 0.438 4.965 4.527 -0.000 0.000 0.346 361 F C 0.361 176.344 175.800 0.305 0.000 1.120 361 F CA -0.613 57.616 58.000 0.382 0.000 1.033 361 F CB 1.472 40.745 39.000 0.456 0.000 1.126 361 F HN 0.372 nan 8.300 nan 0.000 0.462 362 N N 3.465 122.420 118.700 0.425 0.000 2.335 362 N HA 0.507 5.247 4.740 -0.000 0.000 0.304 362 N C -2.752 172.916 175.510 0.264 0.000 1.135 362 N CA -2.143 51.078 53.050 0.285 0.000 0.817 362 N CB 1.551 40.134 38.487 0.159 0.000 1.294 362 N HN 0.123 nan 8.380 nan 0.000 0.497 363 P HA 0.008 nan 4.420 nan 0.000 0.270 363 P C -0.242 177.098 177.300 0.066 0.000 1.227 363 P CA -0.174 63.035 63.100 0.181 0.000 0.788 363 P CB 0.448 32.259 31.700 0.185 0.000 0.926 364 S N 0.628 116.331 115.700 0.004 0.000 2.562 364 S HA 0.219 4.688 4.470 -0.000 0.000 0.281 364 S C 0.615 175.227 174.600 0.020 0.000 1.333 364 S CA -0.289 57.903 58.200 -0.014 0.000 1.052 364 S CB -0.367 62.813 63.200 -0.033 0.000 0.884 364 S HN 0.488 nan 8.310 nan 0.000 0.506 365 S N 4.147 119.853 115.700 0.011 0.000 2.546 365 S HA 0.602 5.072 4.470 -0.000 0.000 0.265 365 S C 0.949 175.558 174.600 0.014 0.000 1.190 365 S CA -0.375 57.834 58.200 0.015 0.000 1.014 365 S CB -0.807 62.397 63.200 0.007 0.000 1.087 365 S HN 1.095 nan 8.310 nan 0.000 0.525 366 G N -1.063 107.743 108.800 0.011 0.000 2.562 366 G HA2 0.474 4.434 3.960 -0.000 0.000 0.233 366 G HA3 0.474 4.434 3.960 -0.000 0.000 0.233 366 G C 0.305 175.210 174.900 0.008 0.000 1.266 366 G CA 0.004 45.110 45.100 0.010 0.000 0.852 366 G HN 1.373 nan 8.290 nan 0.000 0.581 367 G N 0.706 109.512 108.800 0.011 0.000 2.327 367 G HA2 0.356 4.316 3.960 -0.000 0.000 0.291 367 G HA3 0.356 4.316 3.960 -0.000 0.000 0.291 367 G C -1.336 173.573 174.900 0.015 0.000 1.290 367 G CA -0.750 44.356 45.100 0.009 0.000 0.857 367 G HN 0.668 nan 8.290 nan 0.000 0.520 368 D N 0.765 121.175 120.400 0.016 0.000 2.400 368 D HA 0.339 4.979 4.640 -0.000 0.000 0.238 368 D C -1.067 175.263 176.300 0.049 0.000 1.157 368 D CA -0.998 53.017 54.000 0.024 0.000 0.889 368 D CB 1.248 42.059 40.800 0.020 0.000 1.199 368 D HN 0.013 nan 8.370 nan 0.000 0.436 369 P HA -0.141 nan 4.420 nan 0.000 0.215 369 P C 0.775 178.210 177.300 0.225 0.000 1.157 369 P CA 1.359 64.524 63.100 0.108 0.000 0.868 369 P CB 0.234 31.955 31.700 0.035 0.000 0.788 370 E N -0.775 119.578 120.200 0.256 0.000 2.118 370 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 370 E C 1.974 178.600 176.600 0.043 0.000 0.992 370 E CA 0.926 57.402 56.400 0.126 0.000 0.804 370 E CB -0.906 28.793 29.700 -0.002 0.000 0.741 370 E HN 0.191 nan 8.360 nan 0.000 0.458 371 I N 0.091 120.687 120.570 0.044 0.000 2.353 371 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 371 I C 2.067 178.208 176.117 0.039 0.000 1.119 371 I CA 0.803 62.117 61.300 0.023 0.000 1.417 371 I CB -0.708 37.298 38.000 0.009 0.000 1.078 371 I HN 0.023 nan 8.210 nan 0.000 0.421 372 V N 0.653 120.604 119.914 0.062 0.000 2.323 372 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 372 V C 1.578 177.736 176.094 0.107 0.000 1.041 372 V CA 1.660 64.001 62.300 0.068 0.000 1.025 372 V CB -0.952 30.913 31.823 0.069 0.000 0.656 372 V HN 0.562 nan 8.190 nan 0.000 0.451 373 T N -1.609 113.033 114.554 0.147 0.000 2.816 373 T HA 0.240 4.590 4.350 -0.000 0.000 0.282 373 T C -0.110 174.705 174.700 0.192 0.000 0.993 373 T CA -0.379 61.837 62.100 0.193 0.000 0.994 373 T CB 0.811 69.829 68.868 0.251 0.000 1.025 373 T HN 0.478 nan 8.240 nan 0.000 0.529 374 H N 1.123 120.288 119.070 0.158 0.000 2.911 374 H HA 0.482 5.038 4.556 -0.000 0.000 0.273 374 H C 0.081 175.499 175.328 0.150 0.000 1.157 374 H CA -0.267 55.878 56.048 0.162 0.000 1.402 374 H CB -0.235 29.648 29.762 0.202 0.000 1.463 374 H HN 0.787 nan 8.280 nan 0.000 0.475 375 S N 4.611 120.115 115.700 -0.326 0.000 2.681 375 S HA 0.761 5.230 4.470 -0.000 0.000 0.299 375 S C -0.693 173.712 174.600 -0.325 0.000 1.113 375 S CA -0.573 57.341 58.200 -0.477 0.000 1.013 375 S CB 1.463 64.233 63.200 -0.716 0.000 1.076 375 S HN 0.705 nan 8.310 nan 0.000 0.534 376 F N -1.612 118.188 119.950 -0.250 0.000 2.769 376 F HA 0.590 5.117 4.527 -0.000 0.000 0.313 376 F C -1.241 174.603 175.800 0.074 0.000 1.146 376 F CA -1.214 56.729 58.000 -0.096 0.000 0.934 376 F CB 0.511 39.390 39.000 -0.201 0.000 1.283 376 F HN 0.631 nan 8.300 nan 0.000 0.443 377 N N 0.648 119.548 118.700 0.333 0.000 2.525 377 N HA 0.452 5.192 4.740 -0.000 0.000 0.271 377 N C -1.375 174.184 175.510 0.081 0.000 1.194 377 N CA -0.136 52.926 53.050 0.020 0.000 0.964 377 N CB 1.604 40.149 38.487 0.096 0.000 1.126 377 N HN 0.943 nan 8.380 nan 0.000 0.452 378 c N 2.827 121.379 118.600 -0.080 0.000 3.430 378 c HA 0.582 5.152 4.570 -0.000 0.000 0.268 378 c C 0.667 174.759 174.090 0.003 0.000 1.101 378 c CA 0.196 56.529 56.329 0.007 0.000 1.286 378 c CB -1.159 41.369 42.510 0.030 0.000 1.795 378 c HN 0.980 nan 8.230 nan 0.000 0.569 379 G N 1.949 110.750 108.800 0.000 0.000 2.160 379 G HA2 0.163 4.123 3.960 -0.000 0.000 0.244 379 G HA3 0.163 4.123 3.960 -0.000 0.000 0.244 379 G C 1.154 176.102 174.900 0.081 0.000 1.022 379 G CA 0.993 46.123 45.100 0.050 0.000 0.741 379 G HN 2.343 nan 8.290 nan 0.000 0.508 380 G N -1.575 107.249 108.800 0.040 0.000 2.176 380 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.232 380 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.232 380 G C -0.023 174.781 174.900 -0.159 0.000 0.986 380 G CA 0.784 45.901 45.100 0.028 0.000 0.643 380 G HN 1.018 nan 8.290 nan 0.000 0.522 381 E N -0.571 119.497 120.200 -0.220 0.000 2.183 381 E HA 0.642 4.992 4.350 -0.000 0.000 0.271 381 E C -1.005 175.440 176.600 -0.258 0.000 0.919 381 E CA -0.793 55.543 56.400 -0.106 0.000 0.781 381 E CB 1.072 30.808 29.700 0.059 0.000 1.140 381 E HN 0.141 nan 8.360 nan 0.000 0.402 382 F N 2.264 122.294 119.950 0.133 0.000 2.444 382 F HA 0.377 4.904 4.527 0.000 0.000 0.342 382 F C -0.263 175.515 175.800 -0.037 0.000 1.121 382 F CA -0.813 57.200 58.000 0.021 0.000 0.997 382 F CB 0.682 39.657 39.000 -0.041 0.000 1.130 382 F HN 0.356 nan 8.300 nan 0.000 0.454 383 F N 2.513 122.161 119.950 -0.504 0.000 2.384 383 F HA 0.387 4.914 4.527 -0.000 0.000 0.338 383 F C -0.505 174.994 175.800 -0.502 0.000 1.103 383 F CA -1.004 56.670 58.000 -0.542 0.000 1.157 383 F CB 0.556 38.884 39.000 -1.120 0.000 1.167 383 F HN 0.269 nan 8.300 nan 0.000 0.529 384 Y N 1.049 121.312 120.300 -0.061 0.000 2.361 384 Y HA 0.517 5.067 4.550 -0.000 0.000 0.337 384 Y C -0.592 175.350 175.900 0.070 0.000 0.965 384 Y CA -1.004 57.092 58.100 -0.007 0.000 1.091 384 Y CB 1.787 40.239 38.460 -0.013 0.000 1.182 384 Y HN 0.441 nan 8.280 nan 0.000 0.450 385 c N 3.086 121.840 118.600 0.257 0.000 2.397 385 c HA 0.286 4.856 4.570 -0.000 0.000 0.325 385 c C 0.049 174.284 174.090 0.242 0.000 1.201 385 c CA -1.456 55.037 56.329 0.273 0.000 1.377 385 c CB 0.848 43.581 42.510 0.372 0.000 2.038 385 c HN 0.775 nan 8.230 nan 0.000 0.457 386 N N 1.933 120.745 118.700 0.185 0.000 2.412 386 N HA -0.030 4.710 4.740 -0.000 0.000 0.279 386 N C 0.901 176.505 175.510 0.156 0.000 1.287 386 N CA 0.276 53.421 53.050 0.158 0.000 0.948 386 N CB 0.792 39.349 38.487 0.118 0.000 1.255 386 N HN 0.883 nan 8.380 nan 0.000 0.485 387 S N 1.174 116.998 115.700 0.205 0.000 2.573 387 S HA 0.047 4.517 4.470 -0.000 0.000 0.244 387 S C 1.377 176.129 174.600 0.254 0.000 0.984 387 S CA -0.486 57.840 58.200 0.210 0.000 1.001 387 S CB 0.108 63.539 63.200 0.385 0.000 0.788 387 S HN 0.408 nan 8.310 nan 0.000 0.456 388 T N 3.158 117.829 114.554 0.196 0.000 2.737 388 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 388 T C 1.714 176.511 174.700 0.163 0.000 1.040 388 T CA 1.813 64.030 62.100 0.194 0.000 1.142 388 T CB -0.326 68.624 68.868 0.137 0.000 0.861 388 T HN 0.637 nan 8.240 nan 0.000 0.456 389 Q N 0.171 120.023 119.800 0.085 0.000 2.369 389 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 389 Q C 2.046 178.039 176.000 -0.011 0.000 0.963 389 Q CA 0.604 56.435 55.803 0.046 0.000 0.894 389 Q CB -0.178 28.564 28.738 0.007 0.000 0.965 389 Q HN 0.472 nan 8.270 nan 0.000 0.475 390 L N -1.095 120.040 121.223 -0.145 0.000 2.446 390 L HA 0.088 4.428 4.340 -0.000 0.000 0.219 390 L C 0.439 177.022 176.870 -0.479 0.000 1.116 390 L CA 0.529 55.079 54.840 -0.483 0.000 0.844 390 L CB 0.344 41.785 42.059 -1.030 0.000 0.970 390 L HN 0.194 nan 8.230 nan 0.000 0.457 391 F N -0.820 119.275 119.950 0.242 0.000 2.790 391 F HA 0.155 4.682 4.527 0.000 0.000 0.371 391 F C 0.272 176.269 175.800 0.328 0.000 1.293 391 F CA -0.461 57.701 58.000 0.269 0.000 1.205 391 F CB 0.571 39.698 39.000 0.212 0.000 1.047 391 F HN -0.190 nan 8.300 nan 0.000 0.510 392 T N -2.658 112.143 114.554 0.411 0.000 3.331 392 T HA 0.243 4.593 4.350 -0.000 0.000 0.381 392 T C -1.093 173.838 174.700 0.386 0.000 1.656 392 T CA -0.387 61.924 62.100 0.353 0.000 1.453 392 T CB 0.181 69.186 68.868 0.229 0.000 1.066 392 T HN 0.315 nan 8.240 nan 0.000 0.655 393 W N 3.931 125.408 121.300 0.294 0.000 2.736 393 W HA 0.680 5.340 4.660 -0.000 0.000 0.335 393 W C -0.735 175.891 176.519 0.177 0.000 1.059 393 W CA -0.350 57.145 57.345 0.249 0.000 1.226 393 W CB 1.260 30.917 29.460 0.328 0.000 1.416 393 W HN 0.709 nan 8.180 nan 0.000 0.505 394 N N 2.271 120.275 118.700 -1.159 0.000 3.496 394 N HA 0.235 4.974 4.740 -0.000 0.000 0.331 394 N C -1.747 173.080 175.510 -1.137 0.000 1.532 394 N CA -0.815 51.420 53.050 -1.359 0.000 0.863 394 N CB 1.134 39.296 38.487 -0.542 0.000 1.927 394 N HN 0.260 nan 8.380 nan 0.000 0.529 413 N N 0.123 118.840 118.700 0.028 0.000 2.494 413 N HA 0.562 5.302 4.740 -0.000 0.000 0.270 413 N C -1.083 174.435 175.510 0.013 0.000 1.285 413 N CA -1.114 51.948 53.050 0.021 0.000 0.812 413 N CB 1.872 40.371 38.487 0.019 0.000 1.557 413 N HN 0.096 nan 8.380 nan 0.000 0.487 414 I N 0.534 121.098 120.570 -0.010 0.000 2.525 414 I HA 0.366 4.536 4.170 -0.000 0.000 0.301 414 I C -0.443 175.666 176.117 -0.012 0.000 0.992 414 I CA -0.727 60.555 61.300 -0.029 0.000 1.162 414 I CB 2.098 40.037 38.000 -0.101 0.000 1.332 414 I HN 0.571 nan 8.210 nan 0.000 0.458 415 T N 6.628 121.189 114.554 0.011 0.000 2.809 415 T HA 0.528 4.878 4.350 -0.000 0.000 0.284 415 T C -0.389 174.350 174.700 0.065 0.000 0.992 415 T CA -0.469 61.671 62.100 0.068 0.000 0.957 415 T CB 0.946 69.852 68.868 0.064 0.000 0.942 415 T HN 0.257 nan 8.240 nan 0.000 0.439 416 L N 6.007 127.289 121.223 0.099 0.000 2.296 416 L HA 0.480 4.820 4.340 -0.000 0.000 0.286 416 L C -2.115 174.858 176.870 0.172 0.000 1.023 416 L CA -2.382 52.521 54.840 0.104 0.000 0.812 416 L CB 1.705 43.813 42.059 0.082 0.000 1.223 416 L HN 0.322 nan 8.230 nan 0.000 0.421 417 P HA 0.248 nan 4.420 nan 0.000 0.279 417 P C -1.139 176.253 177.300 0.154 0.000 1.239 417 P CA -0.408 62.776 63.100 0.141 0.000 0.789 417 P CB 1.374 33.127 31.700 0.088 0.000 0.933 418 c N 2.910 121.596 118.600 0.144 0.000 2.888 418 c HA 0.533 5.103 4.570 -0.000 0.000 0.308 418 c C 0.401 174.497 174.090 0.010 0.000 1.213 418 c CA -0.714 55.687 56.329 0.120 0.000 1.461 418 c CB 2.259 44.891 42.510 0.203 0.000 1.934 418 c HN 0.576 nan 8.230 nan 0.000 0.474 419 R N 0.890 121.394 120.500 0.006 0.000 2.674 419 R HA 0.754 5.094 4.340 -0.000 0.000 0.266 419 R C -1.047 175.175 176.300 -0.131 0.000 1.016 419 R CA -0.597 55.465 56.100 -0.062 0.000 1.062 419 R CB 1.083 31.343 30.300 -0.067 0.000 1.142 419 R HN 0.619 nan 8.270 nan 0.000 0.517 420 I N 1.939 122.416 120.570 -0.154 0.000 2.537 420 I HA 0.176 4.346 4.170 -0.000 0.000 0.276 420 I C -0.258 175.854 176.117 -0.009 0.000 1.063 420 I CA -0.469 60.727 61.300 -0.173 0.000 1.144 420 I CB 1.375 39.182 38.000 -0.321 0.000 1.252 420 I HN 0.352 nan 8.210 nan 0.000 0.480 421 K N 5.279 125.757 120.400 0.130 0.000 2.368 421 K HA 0.251 4.571 4.320 -0.000 0.000 0.282 421 K C -0.291 176.446 176.600 0.227 0.000 1.035 421 K CA 0.047 56.430 56.287 0.160 0.000 0.973 421 K CB 0.954 33.596 32.500 0.237 0.000 0.957 421 K HN 0.486 nan 8.250 nan 0.000 0.474 422 Q N 2.431 122.331 119.800 0.167 0.000 2.286 422 Q HA 0.267 4.607 4.340 -0.000 0.000 0.250 422 Q C 1.366 177.504 176.000 0.229 0.000 1.021 422 Q CA -0.567 55.344 55.803 0.180 0.000 0.930 422 Q CB 1.123 29.923 28.738 0.103 0.000 1.266 422 Q HN 0.616 nan 8.270 nan 0.000 0.491 423 I N 0.451 121.149 120.570 0.214 0.000 2.068 423 I HA -0.292 3.878 4.170 -0.000 0.000 0.238 423 I C 0.377 176.586 176.117 0.154 0.000 1.046 423 I CA 1.206 62.637 61.300 0.218 0.000 1.306 423 I CB -0.406 37.681 38.000 0.145 0.000 1.023 423 I HN 0.650 nan 8.210 nan 0.000 0.399 424 I N 1.860 122.490 120.570 0.099 0.000 7.627 424 I HA -0.308 3.862 4.170 -0.000 0.000 0.126 424 I C -0.172 175.972 176.117 0.046 0.000 1.803 424 I CA -0.071 61.267 61.300 0.064 0.000 2.130 424 I CB -1.892 36.145 38.000 0.061 0.000 3.611 424 I HN 0.612 nan 8.210 nan 0.000 0.197 425 N N 1.220 119.939 118.700 0.032 0.000 6.584 425 N HA -0.122 4.618 4.740 -0.000 0.000 0.411 425 N C -0.213 175.302 175.510 0.008 0.000 0.981 425 N CA 1.260 54.318 53.050 0.013 0.000 1.762 425 N CB -0.218 38.257 38.487 -0.021 0.000 0.760 425 N HN 0.592 nan 8.380 nan 0.000 0.447 426 M N -1.627 117.977 119.600 0.006 0.000 2.492 426 M HA 0.555 5.035 4.480 -0.000 0.000 0.238 426 M C -0.415 175.960 176.300 0.125 0.000 0.928 426 M CA -0.164 55.124 55.300 -0.020 0.000 1.392 426 M CB 0.367 32.864 32.600 -0.172 0.000 1.317 426 M HN 0.599 nan 8.290 nan 0.000 0.739 427 W N 1.761 123.027 121.300 -0.058 0.000 4.870 427 W HA -0.173 4.487 4.660 -0.000 0.000 0.435 427 W C 0.611 177.106 176.519 -0.040 0.000 1.775 427 W CA 0.693 58.008 57.345 -0.050 0.000 0.796 427 W CB -1.045 28.379 29.460 -0.061 0.000 2.911 427 W HN 0.709 nan 8.180 nan 0.000 0.999 428 Q N -0.293 119.565 119.800 0.096 0.000 1.897 428 Q HA -0.022 4.318 4.340 -0.000 0.000 0.200 428 Q C 0.429 176.445 176.000 0.027 0.000 0.677 428 Q CA 0.409 56.249 55.803 0.062 0.000 0.808 428 Q CB 0.218 28.979 28.738 0.039 0.000 1.229 428 Q HN 0.519 nan 8.270 nan 0.000 0.421 429 E N 1.143 121.340 120.200 -0.006 0.000 2.760 429 E HA -0.009 4.341 4.350 -0.000 0.000 0.268 429 E C 0.442 177.042 176.600 -0.000 0.000 0.935 429 E CA 1.090 57.479 56.400 -0.018 0.000 0.960 429 E CB 0.398 30.069 29.700 -0.048 0.000 0.931 429 E HN 0.086 nan 8.360 nan 0.000 0.483 430 V N 1.766 121.677 119.914 -0.004 0.000 5.487 430 V HA -0.230 3.890 4.120 -0.000 0.000 0.302 430 V C 0.441 176.541 176.094 0.009 0.000 0.511 430 V CA 1.478 63.778 62.300 0.000 0.000 0.684 430 V CB -1.677 30.146 31.823 0.001 0.000 0.458 430 V HN 0.934 nan 8.190 nan 0.000 1.195 431 G N 0.938 109.744 108.800 0.010 0.000 3.317 431 G HA2 0.619 4.579 3.960 -0.000 0.000 0.308 431 G HA3 0.619 4.579 3.960 -0.000 0.000 0.308 431 G C -0.571 174.336 174.900 0.011 0.000 1.535 431 G CA -0.597 44.512 45.100 0.015 0.000 0.788 431 G HN 0.453 nan 8.290 nan 0.000 0.478 432 K N 1.252 121.654 120.400 0.002 0.000 2.895 432 K HA 0.478 4.798 4.320 -0.000 0.000 0.191 432 K C 0.583 177.176 176.600 -0.012 0.000 1.117 432 K CA -0.453 55.831 56.287 -0.005 0.000 0.988 432 K CB 1.752 34.244 32.500 -0.013 0.000 1.181 432 K HN 0.318 nan 8.250 nan 0.000 0.598 433 A N 1.434 124.252 122.820 -0.003 0.000 2.324 433 A HA 0.314 4.634 4.320 -0.000 0.000 0.220 433 A C 0.431 178.016 177.584 0.002 0.000 1.209 433 A CA 0.265 52.300 52.037 -0.004 0.000 0.918 433 A CB 0.170 19.173 19.000 0.005 0.000 0.959 433 A HN 0.412 nan 8.150 nan 0.000 0.507 434 M N -2.537 117.070 119.600 0.012 0.000 2.734 434 M HA 0.489 4.969 4.480 -0.000 0.000 0.264 434 M C 0.174 176.501 176.300 0.046 0.000 1.080 434 M CA -0.471 54.858 55.300 0.048 0.000 0.981 434 M CB 0.297 32.935 32.600 0.064 0.000 1.514 434 M HN 0.277 nan 8.290 nan 0.000 0.569 435 Y N -0.854 119.452 120.300 0.010 0.000 2.684 435 Y HA 0.734 5.284 4.550 -0.000 0.000 0.373 435 Y C 0.093 176.000 175.900 0.013 0.000 1.291 435 Y CA -0.662 57.445 58.100 0.011 0.000 1.472 435 Y CB 0.648 39.114 38.460 0.010 0.000 1.618 435 Y HN 0.646 nan 8.280 nan 0.000 0.674 436 A N 0.719 123.867 122.820 0.547 0.000 2.298 436 A HA 0.573 4.893 4.320 -0.000 0.000 0.302 436 A C -2.373 175.312 177.584 0.168 0.000 1.177 436 A CA -1.350 50.852 52.037 0.276 0.000 0.912 436 A CB -0.808 18.367 19.000 0.292 0.000 1.331 436 A HN 0.529 nan 8.150 nan 0.000 0.504 437 P HA 0.234 nan 4.420 nan 0.000 0.271 437 P C -1.775 175.557 177.300 0.052 0.000 1.244 437 P CA -0.607 62.537 63.100 0.074 0.000 0.793 437 P CB 0.119 31.859 31.700 0.067 0.000 0.984 438 P HA 0.237 nan 4.420 nan 0.000 0.203 438 P C 0.133 177.444 177.300 0.018 0.000 1.106 438 P CA 0.766 63.879 63.100 0.021 0.000 0.918 438 P CB 0.674 32.388 31.700 0.022 0.000 0.754 439 I N 1.016 121.602 120.570 0.026 0.000 2.578 439 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 439 I C 0.043 176.182 176.117 0.037 0.000 1.156 439 I CA -0.220 61.095 61.300 0.026 0.000 1.165 439 I CB 0.182 38.196 38.000 0.022 0.000 1.567 439 I HN -0.132 nan 8.210 nan 0.000 0.546 440 R N 2.696 123.220 120.500 0.041 0.000 2.627 440 R HA 0.276 4.616 4.340 -0.000 0.000 0.251 440 R C 0.818 177.149 176.300 0.050 0.000 1.524 440 R CA -0.239 55.892 56.100 0.053 0.000 1.606 440 R CB 1.314 31.649 30.300 0.059 0.000 1.396 440 R HN 0.594 nan 8.270 nan 0.000 0.724 441 G N 0.419 109.246 108.800 0.045 0.000 2.570 441 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 441 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 441 G C 0.350 175.281 174.900 0.052 0.000 1.168 441 G CA 0.356 45.481 45.100 0.042 0.000 0.831 441 G HN 0.226 nan 8.290 nan 0.000 0.564 442 Q N 0.385 120.217 119.800 0.054 0.000 3.147 442 Q HA 0.405 4.745 4.340 -0.000 0.000 0.224 442 Q C -0.969 175.070 176.000 0.065 0.000 0.901 442 Q CA -0.186 55.656 55.803 0.065 0.000 0.729 442 Q CB 1.990 30.760 28.738 0.053 0.000 1.363 442 Q HN 0.317 nan 8.270 nan 0.000 0.467 443 I N 1.125 121.748 120.570 0.088 0.000 2.588 443 I HA 0.129 4.299 4.170 -0.000 0.000 0.283 443 I C 0.639 176.787 176.117 0.050 0.000 1.119 443 I CA -0.183 61.162 61.300 0.074 0.000 1.419 443 I CB 0.566 38.628 38.000 0.103 0.000 1.394 443 I HN 0.319 nan 8.210 nan 0.000 0.562 444 R N 4.748 125.259 120.500 0.018 0.000 2.309 444 R HA 0.162 4.502 4.340 -0.000 0.000 0.331 444 R C 0.005 176.282 176.300 -0.039 0.000 1.116 444 R CA -0.138 55.955 56.100 -0.011 0.000 0.970 444 R CB 0.246 30.537 30.300 -0.015 0.000 1.024 444 R HN 0.808 nan 8.270 nan 0.000 0.472 445 c N 0.875 119.432 118.600 -0.072 0.000 3.188 445 c HA 0.072 4.642 4.570 -0.000 0.000 0.315 445 c C 0.697 174.671 174.090 -0.193 0.000 1.285 445 c CA -0.333 55.911 56.329 -0.143 0.000 1.729 445 c CB -0.323 42.045 42.510 -0.236 0.000 2.257 445 c HN 0.833 nan 8.230 nan 0.000 0.645 446 S N 2.578 118.190 115.700 -0.146 0.000 2.571 446 S HA 0.331 4.801 4.470 -0.000 0.000 0.298 446 S C 0.090 174.598 174.600 -0.154 0.000 1.280 446 S CA 0.414 58.526 58.200 -0.148 0.000 1.052 446 S CB 0.162 63.304 63.200 -0.097 0.000 0.799 446 S HN 0.767 nan 8.310 nan 0.000 0.501 447 S N 1.021 116.619 115.700 -0.170 0.000 2.727 447 S HA 0.548 5.018 4.470 -0.000 0.000 0.278 447 S C -1.588 172.938 174.600 -0.123 0.000 1.186 447 S CA -1.248 56.860 58.200 -0.153 0.000 0.836 447 S CB 0.841 63.917 63.200 -0.208 0.000 1.186 447 S HN 0.643 nan 8.310 nan 0.000 0.499 448 N N 0.788 119.430 118.700 -0.097 0.000 2.446 448 N HA 0.468 5.208 4.740 -0.000 0.000 0.265 448 N C -1.129 174.344 175.510 -0.060 0.000 0.975 448 N CA -0.333 52.677 53.050 -0.066 0.000 0.928 448 N CB 1.058 39.520 38.487 -0.042 0.000 1.160 448 N HN 0.581 nan 8.380 nan 0.000 0.495 449 I N 1.744 122.282 120.570 -0.053 0.000 2.363 449 I HA 0.033 4.203 4.170 -0.000 0.000 0.292 449 I C 1.408 177.526 176.117 0.003 0.000 1.075 449 I CA 0.151 61.434 61.300 -0.028 0.000 1.333 449 I CB 0.342 38.335 38.000 -0.012 0.000 1.415 449 I HN 0.517 nan 8.210 nan 0.000 0.502 450 T N 1.083 115.639 114.554 0.003 0.000 3.084 450 T HA 0.520 4.870 4.350 -0.000 0.000 0.270 450 T C 0.369 175.070 174.700 0.001 0.000 1.008 450 T CA -0.183 61.919 62.100 0.003 0.000 0.900 450 T CB 0.395 69.266 68.868 0.006 0.000 1.084 450 T HN 0.760 nan 8.240 nan 0.000 0.538 451 G N 0.561 109.370 108.800 0.014 0.000 2.356 451 G HA2 0.527 4.487 3.960 -0.000 0.000 0.294 451 G HA3 0.527 4.487 3.960 -0.000 0.000 0.294 451 G C -2.559 172.364 174.900 0.039 0.000 1.423 451 G CA -0.923 44.182 45.100 0.009 0.000 0.806 451 G HN 0.281 nan 8.290 nan 0.000 0.527 452 L N -0.737 120.506 121.223 0.035 0.000 2.393 452 L HA 0.701 5.041 4.340 -0.000 0.000 0.260 452 L C -0.410 176.487 176.870 0.045 0.000 1.002 452 L CA -0.579 54.303 54.840 0.070 0.000 0.818 452 L CB 2.249 44.364 42.059 0.093 0.000 1.369 452 L HN 0.517 nan 8.230 nan 0.000 0.412 453 L N 3.109 124.360 121.223 0.046 0.000 2.313 453 L HA 0.664 5.004 4.340 -0.000 0.000 0.283 453 L C -0.908 175.983 176.870 0.036 0.000 1.013 453 L CA -0.393 54.465 54.840 0.030 0.000 0.816 453 L CB 1.334 43.395 42.059 0.003 0.000 1.236 453 L HN 0.381 nan 8.230 nan 0.000 0.419 454 L N 2.392 123.660 121.223 0.074 0.000 2.333 454 L HA 0.763 5.102 4.340 -0.000 0.000 0.263 454 L C -0.286 176.669 176.870 0.143 0.000 1.014 454 L CA -0.582 54.334 54.840 0.126 0.000 0.820 454 L CB 2.690 44.884 42.059 0.224 0.000 1.352 454 L HN 0.596 nan 8.230 nan 0.000 0.421 455 T N -1.524 113.119 114.554 0.148 0.000 2.903 455 T HA 0.578 4.928 4.350 -0.000 0.000 0.299 455 T C -0.769 173.964 174.700 0.054 0.000 1.093 455 T CA -0.928 61.228 62.100 0.093 0.000 1.002 455 T CB 2.598 71.476 68.868 0.017 0.000 1.127 455 T HN 0.600 nan 8.240 nan 0.000 0.488 456 R N 0.633 121.092 120.500 -0.069 0.000 2.604 456 R HA 0.535 4.875 4.340 -0.000 0.000 0.287 456 R C -1.243 174.897 176.300 -0.268 0.000 0.970 456 R CA -0.571 55.311 56.100 -0.363 0.000 0.946 456 R CB 0.880 30.888 30.300 -0.488 0.000 1.127 456 R HN 0.649 nan 8.270 nan 0.000 0.473 457 D N 1.087 121.295 120.400 -0.320 0.000 2.313 457 D HA 0.338 4.977 4.640 -0.000 0.000 0.247 457 D C -0.253 175.936 176.300 -0.185 0.000 1.094 457 D CA 0.212 54.092 54.000 -0.200 0.000 0.925 457 D CB 1.769 42.466 40.800 -0.171 0.000 1.188 457 D HN 0.692 nan 8.370 nan 0.000 0.430 458 G N -0.010 108.718 108.800 -0.121 0.000 3.405 458 G HA2 0.556 4.515 3.960 -0.000 0.000 0.318 458 G HA3 0.556 4.515 3.960 -0.000 0.000 0.318 458 G C -0.161 174.697 174.900 -0.070 0.000 1.597 458 G CA -0.710 44.332 45.100 -0.096 0.000 1.022 458 G HN 0.477 nan 8.290 nan 0.000 0.506 459 G N 0.739 109.497 108.800 -0.070 0.000 2.473 459 G HA2 0.478 4.438 3.960 -0.000 0.000 0.321 459 G HA3 0.478 4.438 3.960 -0.000 0.000 0.321 459 G C 0.806 175.679 174.900 -0.045 0.000 1.200 459 G CA -0.615 44.454 45.100 -0.052 0.000 0.963 459 G HN 0.438 nan 8.290 nan 0.000 0.483 460 K N -0.048 120.332 120.400 -0.034 0.000 2.063 460 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 460 K C 0.573 177.155 176.600 -0.030 0.000 1.048 460 K CA 1.562 57.832 56.287 -0.028 0.000 0.928 460 K CB 0.072 32.559 32.500 -0.022 0.000 0.713 460 K HN 0.341 nan 8.250 nan 0.000 0.442 461 D N 1.170 121.552 120.400 -0.031 0.000 2.767 461 D HA 0.085 4.725 4.640 -0.000 0.000 0.241 461 D C -0.802 175.475 176.300 -0.039 0.000 1.187 461 D CA 0.202 54.184 54.000 -0.030 0.000 0.999 461 D CB 0.406 41.191 40.800 -0.025 0.000 1.042 461 D HN 0.350 nan 8.370 nan 0.000 0.510 462 T N -1.091 113.436 114.554 -0.045 0.000 2.890 462 T HA 0.506 4.855 4.350 -0.000 0.000 0.295 462 T C -0.442 174.228 174.700 -0.049 0.000 0.993 462 T CA -1.049 61.017 62.100 -0.057 0.000 0.979 462 T CB 1.016 69.834 68.868 -0.084 0.000 0.967 462 T HN -0.184 nan 8.240 nan 0.000 0.441 463 N N 1.910 120.585 118.700 -0.041 0.000 2.443 463 N HA 0.564 5.304 4.740 -0.000 0.000 0.269 463 N C 1.319 176.813 175.510 -0.027 0.000 0.985 463 N CA -0.027 53.005 53.050 -0.029 0.000 0.921 463 N CB 1.375 39.849 38.487 -0.022 0.000 1.195 463 N HN 1.079 nan 8.380 nan 0.000 0.492 464 G N 0.835 109.624 108.800 -0.019 0.000 2.262 464 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 464 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 464 G C 0.380 175.268 174.900 -0.021 0.000 0.984 464 G CA 1.468 46.563 45.100 -0.009 0.000 0.649 464 G HN 0.693 nan 8.290 nan 0.000 0.548 465 T N 0.961 115.490 114.554 -0.042 0.000 2.767 465 T HA 0.553 4.902 4.350 -0.000 0.000 0.284 465 T C -0.842 173.796 174.700 -0.103 0.000 0.973 465 T CA -0.495 61.572 62.100 -0.056 0.000 0.996 465 T CB 1.005 69.843 68.868 -0.051 0.000 0.927 465 T HN 0.169 nan 8.240 nan 0.000 0.456 466 E N 4.403 124.533 120.200 -0.118 0.000 2.234 466 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 466 E C -0.557 175.881 176.600 -0.270 0.000 0.877 466 E CA -0.512 55.733 56.400 -0.259 0.000 0.758 466 E CB 2.184 31.696 29.700 -0.313 0.000 1.170 466 E HN 0.628 nan 8.360 nan 0.000 0.415 467 I N 2.900 123.231 120.570 -0.398 0.000 2.412 467 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 467 I C -0.454 175.384 176.117 -0.464 0.000 0.987 467 I CA -0.631 60.513 61.300 -0.261 0.000 1.180 467 I CB 0.729 38.646 38.000 -0.139 0.000 1.340 467 I HN 0.295 nan 8.210 nan 0.000 0.455 468 F N 4.503 124.465 119.950 0.019 0.000 2.577 468 F HA 0.689 5.216 4.527 0.000 0.000 0.318 468 F C 0.186 176.110 175.800 0.206 0.000 1.065 468 F CA -0.625 57.455 58.000 0.133 0.000 0.929 468 F CB 1.896 41.052 39.000 0.260 0.000 1.237 468 F HN 0.310 nan 8.300 nan 0.000 0.468 469 R N 0.900 121.565 120.500 0.274 0.000 2.810 469 R HA 0.411 4.751 4.340 -0.000 0.000 0.266 469 R C -2.451 173.788 176.300 -0.102 0.000 1.061 469 R CA -1.599 54.533 56.100 0.054 0.000 0.943 469 R CB 1.228 31.535 30.300 0.011 0.000 1.237 469 R HN 0.194 nan 8.270 nan 0.000 0.459 470 P HA 0.142 nan 4.420 nan 0.000 0.238 470 P C -0.449 176.698 177.300 -0.254 0.000 1.183 470 P CA 0.238 62.950 63.100 -0.646 0.000 0.813 470 P CB 0.719 31.846 31.700 -0.955 0.000 0.944 471 G N -0.333 108.390 108.800 -0.129 0.000 2.723 471 G HA2 0.543 4.503 3.960 -0.000 0.000 0.295 471 G HA3 0.543 4.503 3.960 -0.000 0.000 0.295 471 G C -0.911 173.969 174.900 -0.033 0.000 1.464 471 G CA -0.698 44.368 45.100 -0.056 0.000 1.012 471 G HN 0.040 nan 8.290 nan 0.000 0.522 472 G N 0.402 109.188 108.800 -0.022 0.000 2.782 472 G HA2 0.755 4.715 3.960 -0.000 0.000 0.289 472 G HA3 0.755 4.715 3.960 -0.000 0.000 0.289 472 G C 0.513 175.398 174.900 -0.025 0.000 1.463 472 G CA 0.363 45.456 45.100 -0.013 0.000 1.019 472 G HN 1.831 nan 8.290 nan 0.000 0.536 473 G N 3.033 111.815 108.800 -0.030 0.000 2.512 473 G HA2 0.066 4.026 3.960 -0.000 0.000 0.240 473 G HA3 0.066 4.026 3.960 -0.000 0.000 0.240 473 G C -0.016 174.847 174.900 -0.062 0.000 1.246 473 G CA 0.481 45.558 45.100 -0.040 0.000 0.919 473 G HN 1.302 nan 8.290 nan 0.000 0.577 474 D N -1.710 118.636 120.400 -0.090 0.000 2.616 474 D HA 0.674 5.314 4.640 -0.000 0.000 0.260 474 D C 1.822 177.997 176.300 -0.209 0.000 1.158 474 D CA -0.672 53.251 54.000 -0.127 0.000 1.085 474 D CB 0.467 41.186 40.800 -0.135 0.000 1.222 474 D HN 0.357 nan 8.370 nan 0.000 0.626 475 M N -0.611 118.835 119.600 -0.257 0.000 2.394 475 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 475 M C 1.861 177.673 176.300 -0.812 0.000 1.073 475 M CA 0.771 55.800 55.300 -0.452 0.000 1.111 475 M CB -0.315 32.139 32.600 -0.243 0.000 1.401 475 M HN 0.382 nan 8.290 nan 0.000 0.448 476 R N 0.595 120.759 120.500 -0.560 0.000 2.117 476 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 476 R C 1.498 177.564 176.300 -0.390 0.000 1.143 476 R CA 1.419 57.265 56.100 -0.423 0.000 0.968 476 R CB -0.450 29.724 30.300 -0.210 0.000 0.863 476 R HN 0.363 nan 8.270 nan 0.000 0.444 477 D N 0.134 120.345 120.400 -0.315 0.000 2.218 477 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 477 D C 1.378 177.524 176.300 -0.258 0.000 0.976 477 D CA 0.923 54.803 54.000 -0.200 0.000 0.853 477 D CB -0.239 40.493 40.800 -0.114 0.000 0.939 477 D HN 0.199 nan 8.370 nan 0.000 0.481 478 N N 0.376 118.771 118.700 -0.508 0.000 2.039 478 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 478 N C 1.931 177.357 175.510 -0.139 0.000 1.044 478 N CA 0.981 53.752 53.050 -0.465 0.000 0.847 478 N CB -0.854 37.080 38.487 -0.922 0.000 1.030 478 N HN 0.480 nan 8.380 nan 0.000 0.422 479 W N 1.525 122.842 121.300 0.029 0.000 2.321 479 W HA -0.110 4.550 4.660 -0.000 0.000 0.306 479 W C 2.503 179.026 176.519 0.006 0.000 1.217 479 W CA 0.193 57.545 57.345 0.011 0.000 1.257 479 W CB -0.388 29.073 29.460 0.001 0.000 1.145 479 W HN 0.094 nan 8.180 nan 0.000 0.509 480 R N 1.576 122.160 120.500 0.139 0.000 2.139 480 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 480 R C 2.333 178.666 176.300 0.055 0.000 1.145 480 R CA 2.168 58.293 56.100 0.041 0.000 0.976 480 R CB -0.536 29.719 30.300 -0.076 0.000 0.866 480 R HN 0.201 nan 8.270 nan 0.000 0.449 481 S N -0.707 115.020 115.700 0.044 0.000 2.481 481 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 481 S C 1.420 176.144 174.600 0.205 0.000 0.996 481 S CA 0.648 58.856 58.200 0.013 0.000 0.942 481 S CB 0.177 63.361 63.200 -0.026 0.000 0.768 481 S HN 0.349 nan 8.310 nan 0.000 0.520 482 E N 0.964 121.341 120.200 0.296 0.000 2.251 482 E HA 0.276 4.626 4.350 -0.000 0.000 0.194 482 E C 1.641 178.511 176.600 0.450 0.000 0.964 482 E CA 0.368 57.005 56.400 0.395 0.000 0.868 482 E CB -0.050 29.830 29.700 0.300 0.000 0.828 482 E HN 0.541 nan 8.360 nan 0.000 0.481 483 L N 1.261 122.680 121.223 0.327 0.000 2.592 483 L HA 0.041 4.381 4.340 -0.000 0.000 0.227 483 L C 2.136 179.185 176.870 0.298 0.000 1.127 483 L CA -0.023 54.982 54.840 0.276 0.000 0.884 483 L CB -0.485 41.633 42.059 0.098 0.000 1.065 483 L HN 0.176 nan 8.230 nan 0.000 0.457 484 Y N 1.223 121.597 120.300 0.123 0.000 2.193 484 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 484 Y C 2.112 178.074 175.900 0.103 0.000 1.166 484 Y CA 1.253 59.364 58.100 0.019 0.000 1.181 484 Y CB -0.707 37.690 38.460 -0.106 0.000 0.976 484 Y HN 0.185 nan 8.280 nan 0.000 0.520 485 K N -0.760 119.221 120.400 -0.698 0.000 2.458 485 K HA 0.140 4.460 4.320 -0.000 0.000 0.194 485 K C -1.143 175.129 176.600 -0.546 0.000 1.024 485 K CA -0.062 55.769 56.287 -0.760 0.000 1.108 485 K CB -0.294 31.555 32.500 -1.085 0.000 0.846 485 K HN 0.336 nan 8.250 nan 0.000 0.518 486 Y N 1.090 121.409 120.300 0.031 0.000 2.562 486 Y HA 0.477 5.026 4.550 -0.000 0.000 0.343 486 Y C -0.369 175.689 175.900 0.263 0.000 1.025 486 Y CA -1.119 57.084 58.100 0.173 0.000 1.082 486 Y CB 2.078 40.583 38.460 0.075 0.000 1.264 486 Y HN -0.141 nan 8.280 nan 0.000 0.478 487 K N 0.565 121.184 120.400 0.364 0.000 2.557 487 K HA 0.640 4.960 4.320 -0.000 0.000 0.261 487 K C -2.363 174.300 176.600 0.105 0.000 0.932 487 K CA -0.660 55.714 56.287 0.145 0.000 0.829 487 K CB 2.403 34.839 32.500 -0.106 0.000 1.358 487 K HN 0.541 nan 8.250 nan 0.000 0.430 488 V N 3.986 123.944 119.914 0.073 0.000 2.532 488 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 488 V C -0.908 175.237 176.094 0.085 0.000 1.041 488 V CA -0.307 62.042 62.300 0.083 0.000 0.926 488 V CB 1.547 33.403 31.823 0.055 0.000 0.992 488 V HN 0.573 nan 8.190 nan 0.000 0.457 489 V N 5.775 125.775 119.914 0.143 0.000 3.225 489 V HA 0.477 4.597 4.120 -0.000 0.000 0.293 489 V C -0.711 175.507 176.094 0.207 0.000 1.405 489 V CA -0.947 61.440 62.300 0.145 0.000 1.038 489 V CB 2.470 34.314 31.823 0.035 0.000 1.123 489 V HN 0.942 nan 8.190 nan 0.000 0.447 490 K N 3.664 124.137 120.400 0.122 0.000 2.098 490 K HA 0.595 4.915 4.320 -0.000 0.000 0.261 490 K C -1.072 175.422 176.600 -0.177 0.000 0.987 490 K CA -0.642 55.562 56.287 -0.138 0.000 0.916 490 K CB 1.130 33.497 32.500 -0.221 0.000 1.039 490 K HN 0.525 nan 8.250 nan 0.000 0.455 491 I N 3.356 123.745 120.570 -0.301 0.000 2.493 491 I HA 0.345 4.515 4.170 -0.000 0.000 0.298 491 I C -0.036 175.973 176.117 -0.181 0.000 0.998 491 I CA -0.011 61.180 61.300 -0.182 0.000 1.137 491 I CB 1.177 39.092 38.000 -0.143 0.000 1.310 491 I HN 0.937 nan 8.210 nan 0.000 0.445 492 E N 0.000 120.133 120.200 -0.111 0.000 2.725 492 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 492 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 492 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440