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 1bsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYTLPELPY DYSALEPYIS GEIMELHHDK HHKAYVDGAN TALDKLAEAR DATA SEQUENCE DKADFGAINK LEKDLAFNLA GHVNHSVFWK NMAPKGSAPE RPTDELGAAI DATA SEQUENCE DEFFGSFDNM KAQFTAAATG IQGSGWASLV WDPLGKRINT LQFYDHQNNL DATA SEQUENCE PAGSIPLLQL DMWEHAFYLQ YKNVKGDYVK SWWNVVNWDD VALRFSEARV DATA SEQUENCE A 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 V N -0.047 119.772 119.914 -0.158 0.000 2.307 2 V HA -0.059 4.060 4.120 -0.001 0.000 0.245 2 V C 0.541 176.381 176.094 -0.423 0.000 1.045 2 V CA 1.787 63.872 62.300 -0.359 0.000 1.024 2 V CB -0.751 30.727 31.823 -0.574 0.000 0.651 2 V HN 0.664 nan 8.190 nan 0.000 0.449 3 Y N 0.189 120.504 120.300 0.025 0.000 2.409 3 Y HA 0.592 5.142 4.550 -0.001 0.000 0.339 3 Y C 0.390 176.260 175.900 -0.051 0.000 1.033 3 Y CA -1.082 57.034 58.100 0.027 0.000 1.094 3 Y CB 1.565 40.007 38.460 -0.031 0.000 1.210 3 Y HN 0.091 nan 8.280 nan 0.000 0.456 4 T N -0.001 114.637 114.554 0.140 0.000 2.906 4 T HA 0.544 4.893 4.350 -0.001 0.000 0.295 4 T C -1.287 173.409 174.700 -0.006 0.000 1.061 4 T CA -0.945 61.174 62.100 0.031 0.000 1.000 4 T CB 1.571 70.470 68.868 0.052 0.000 1.103 4 T HN 0.483 nan 8.240 nan 0.000 0.486 5 L N 4.253 125.417 121.223 -0.098 0.000 2.361 5 L HA 0.481 4.820 4.340 -0.001 0.000 0.278 5 L C -2.083 174.771 176.870 -0.028 0.000 1.113 5 L CA -1.456 53.273 54.840 -0.186 0.000 0.849 5 L CB 0.074 41.972 42.059 -0.268 0.000 1.155 5 L HN 0.551 nan 8.230 nan 0.000 0.452 6 P HA 0.201 nan 4.420 nan 0.000 0.278 6 P C -0.867 176.542 177.300 0.181 0.000 1.238 6 P CA -0.499 62.691 63.100 0.150 0.000 0.794 6 P CB 0.932 32.781 31.700 0.249 0.000 0.955 7 E N 1.331 121.574 120.200 0.073 0.000 2.373 7 E HA 0.237 4.586 4.350 -0.001 0.000 0.263 7 E C 0.251 176.716 176.600 -0.226 0.000 1.073 7 E CA -0.614 55.761 56.400 -0.042 0.000 0.894 7 E CB 0.705 30.354 29.700 -0.084 0.000 1.008 7 E HN 0.432 nan 8.360 nan 0.000 0.420 8 L N 3.929 124.801 121.223 -0.584 0.000 2.426 8 L HA 0.072 4.411 4.340 -0.001 0.000 0.271 8 L C -1.058 175.419 176.870 -0.656 0.000 1.169 8 L CA -1.173 53.196 54.840 -0.785 0.000 0.836 8 L CB 0.274 41.688 42.059 -1.076 0.000 1.112 8 L HN 0.313 nan 8.230 nan 0.000 0.465 9 P HA -0.013 nan 4.420 nan 0.000 0.253 9 P C -1.134 175.927 177.300 -0.399 0.000 1.281 9 P CA 0.655 63.474 63.100 -0.469 0.000 0.792 9 P CB -0.020 31.503 31.700 -0.295 0.000 1.193 10 Y N -3.456 116.744 120.300 -0.167 0.000 2.750 10 Y HA 0.565 5.114 4.550 -0.001 0.000 0.335 10 Y C -0.717 175.030 175.900 -0.255 0.000 1.252 10 Y CA -2.468 55.538 58.100 -0.157 0.000 1.064 10 Y CB -0.438 37.965 38.460 -0.096 0.000 1.321 10 Y HN -0.344 nan 8.280 nan 0.000 0.451 11 D N -0.229 120.212 120.400 0.068 0.000 2.357 11 D HA 0.117 4.757 4.640 -0.001 0.000 0.242 11 D C 0.458 176.760 176.300 0.003 0.000 1.153 11 D CA 0.139 54.092 54.000 -0.079 0.000 0.918 11 D CB 0.521 41.315 40.800 -0.009 0.000 1.181 11 D HN 0.499 nan 8.370 nan 0.000 0.435 12 Y N 0.476 120.814 120.300 0.063 0.000 2.193 12 Y HA -0.175 4.374 4.550 -0.001 0.000 0.285 12 Y C 2.488 178.439 175.900 0.084 0.000 1.166 12 Y CA 1.521 59.662 58.100 0.068 0.000 1.181 12 Y CB -0.615 37.866 38.460 0.036 0.000 0.976 12 Y HN 0.410 nan 8.280 nan 0.000 0.520 13 S N -0.894 114.926 115.700 0.200 0.000 2.575 13 S HA 0.271 4.741 4.470 -0.001 0.000 0.215 13 S C 1.915 176.551 174.600 0.060 0.000 0.966 13 S CA 0.132 58.405 58.200 0.123 0.000 0.911 13 S CB -0.277 62.981 63.200 0.097 0.000 0.780 13 S HN 0.298 nan 8.310 nan 0.000 0.514 14 A N 1.783 124.620 122.820 0.030 0.000 2.125 14 A HA 0.235 4.555 4.320 -0.001 0.000 0.219 14 A C 1.916 179.430 177.584 -0.117 0.000 1.156 14 A CA 0.835 52.840 52.037 -0.052 0.000 0.671 14 A CB -0.606 18.351 19.000 -0.072 0.000 0.794 14 A HN 0.612 nan 8.150 nan 0.000 0.459 15 L N -0.379 120.783 121.223 -0.101 0.000 2.592 15 L HA 0.111 4.450 4.340 -0.001 0.000 0.227 15 L C 0.315 177.246 176.870 0.102 0.000 1.127 15 L CA -0.232 54.584 54.840 -0.040 0.000 0.884 15 L CB -0.222 41.816 42.059 -0.036 0.000 1.065 15 L HN 0.376 nan 8.230 nan 0.000 0.457 16 E N 1.822 122.057 120.200 0.058 0.000 2.390 16 E HA 0.023 4.372 4.350 -0.001 0.000 0.261 16 E C -1.346 175.214 176.600 -0.067 0.000 1.076 16 E CA -1.259 55.152 56.400 0.018 0.000 0.905 16 E CB 0.631 30.337 29.700 0.010 0.000 0.984 16 E HN -0.004 nan 8.360 nan 0.000 0.427 17 P HA -0.066 nan 4.420 nan 0.000 0.249 17 P C 0.247 177.417 177.300 -0.217 0.000 1.229 17 P CA 0.771 63.716 63.100 -0.258 0.000 0.788 17 P CB 0.173 31.680 31.700 -0.321 0.000 1.072 18 Y N 0.772 121.160 120.300 0.146 0.000 2.200 18 Y HA 0.079 4.629 4.550 -0.001 0.000 0.290 18 Y C 1.678 177.795 175.900 0.362 0.000 1.137 18 Y CA 0.754 58.998 58.100 0.240 0.000 1.163 18 Y CB -0.281 38.271 38.460 0.154 0.000 0.988 18 Y HN -0.134 nan 8.280 nan 0.000 0.518 19 I N 0.306 121.117 120.570 0.403 0.000 2.512 19 I HA 0.184 4.354 4.170 -0.001 0.000 0.287 19 I C -0.342 175.936 176.117 0.269 0.000 1.069 19 I CA -1.031 60.522 61.300 0.422 0.000 1.056 19 I CB 1.667 39.956 38.000 0.481 0.000 1.229 19 I HN -0.097 nan 8.210 nan 0.000 0.429 20 S N 3.496 119.327 115.700 0.218 0.000 2.573 20 S HA 0.150 4.619 4.470 -0.001 0.000 0.277 20 S C 1.304 176.009 174.600 0.174 0.000 1.346 20 S CA 0.024 58.309 58.200 0.142 0.000 1.034 20 S CB 1.463 64.713 63.200 0.083 0.000 0.879 20 S HN 0.856 nan 8.310 nan 0.000 0.528 21 G N 0.431 109.314 108.800 0.138 0.000 2.443 21 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.219 21 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.219 21 G C 1.148 176.119 174.900 0.119 0.000 1.131 21 G CA 0.646 45.844 45.100 0.163 0.000 0.775 21 G HN 0.905 nan 8.290 nan 0.000 0.547 22 E N 0.157 120.409 120.200 0.087 0.000 2.058 22 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 22 E C 2.378 179.033 176.600 0.093 0.000 0.997 22 E CA 0.879 57.314 56.400 0.058 0.000 0.801 22 E CB -0.184 29.544 29.700 0.047 0.000 0.746 22 E HN 0.508 nan 8.360 nan 0.000 0.450 23 I N 0.448 121.108 120.570 0.150 0.000 2.163 23 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 23 I C 2.556 178.868 176.117 0.325 0.000 1.081 23 I CA 0.684 62.113 61.300 0.216 0.000 1.353 23 I CB -0.263 37.884 38.000 0.246 0.000 1.054 23 I HN 0.250 nan 8.210 nan 0.000 0.407 24 M N 0.153 119.964 119.600 0.353 0.000 2.106 24 M HA -0.276 4.204 4.480 -0.001 0.000 0.259 24 M C 2.194 178.671 176.300 0.295 0.000 1.068 24 M CA 1.799 57.350 55.300 0.418 0.000 1.100 24 M CB -1.304 31.543 32.600 0.412 0.000 1.351 24 M HN 0.304 nan 8.290 nan 0.000 0.404 25 E N 0.339 120.545 120.200 0.010 0.000 2.047 25 E HA -0.130 4.220 4.350 -0.001 0.000 0.191 25 E C 2.201 178.756 176.600 -0.075 0.000 0.987 25 E CA 0.821 56.956 56.400 -0.441 0.000 0.799 25 E CB 0.047 29.390 29.700 -0.594 0.000 0.752 25 E HN 0.430 nan 8.360 nan 0.000 0.449 26 L N -0.125 121.134 121.223 0.060 0.000 2.046 26 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 26 L C 2.644 179.712 176.870 0.330 0.000 1.077 26 L CA 1.561 56.484 54.840 0.140 0.000 0.747 26 L CB -0.566 41.584 42.059 0.151 0.000 0.896 26 L HN 0.352 nan 8.230 nan 0.000 0.432 27 H N -1.598 117.657 119.070 0.308 0.000 2.353 27 H HA -0.252 4.304 4.556 -0.001 0.000 0.300 27 H C 2.359 177.996 175.328 0.514 0.000 1.090 27 H CA 1.856 58.169 56.048 0.441 0.000 1.327 27 H CB 0.315 30.450 29.762 0.622 0.000 1.383 27 H HN 0.362 nan 8.280 nan 0.000 0.508 28 H N -0.039 119.241 119.070 0.351 0.000 2.287 28 H HA -0.071 4.484 4.556 -0.001 0.000 0.309 28 H C 1.896 177.319 175.328 0.158 0.000 1.059 28 H CA 1.640 57.800 56.048 0.187 0.000 1.357 28 H CB -0.030 29.669 29.762 -0.105 0.000 1.409 28 H HN 0.285 nan 8.280 nan 0.000 0.515 29 D N 0.130 120.610 120.400 0.133 0.000 2.178 29 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 29 D C 1.601 177.864 176.300 -0.063 0.000 0.980 29 D CA 0.932 54.938 54.000 0.010 0.000 0.842 29 D CB 0.222 41.041 40.800 0.031 0.000 0.948 29 D HN 0.350 nan 8.370 nan 0.000 0.472 30 K N -0.308 120.068 120.400 -0.041 0.000 2.214 30 K HA 0.075 4.394 4.320 -0.001 0.000 0.210 30 K C 2.141 178.583 176.600 -0.262 0.000 1.036 30 K CA 0.431 56.624 56.287 -0.156 0.000 0.958 30 K CB -0.913 31.472 32.500 -0.192 0.000 0.973 30 K HN 0.185 nan 8.250 nan 0.000 0.466 31 H N 0.333 119.308 119.070 -0.158 0.000 2.270 31 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 31 H C 2.221 177.233 175.328 -0.526 0.000 1.077 31 H CA 2.223 58.053 56.048 -0.363 0.000 1.294 31 H CB -0.289 29.304 29.762 -0.282 0.000 1.371 31 H HN 0.407 nan 8.280 nan 0.000 0.491 32 H N 0.428 119.393 119.070 -0.174 0.000 2.353 32 H HA -0.135 4.421 4.556 -0.001 0.000 0.300 32 H C 2.358 177.573 175.328 -0.188 0.000 1.090 32 H CA 1.147 57.131 56.048 -0.106 0.000 1.327 32 H CB 0.217 30.072 29.762 0.154 0.000 1.383 32 H HN 0.189 nan 8.280 nan 0.000 0.508 33 K N 0.378 120.696 120.400 -0.136 0.000 2.063 33 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 33 K C 2.265 178.751 176.600 -0.190 0.000 1.048 33 K CA 1.128 57.297 56.287 -0.196 0.000 0.928 33 K CB -0.187 32.204 32.500 -0.182 0.000 0.713 33 K HN 0.321 nan 8.250 nan 0.000 0.442 34 A N 0.310 122.962 122.820 -0.280 0.000 1.933 34 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 34 A C 1.827 179.289 177.584 -0.203 0.000 1.175 34 A CA 1.299 53.169 52.037 -0.278 0.000 0.628 34 A CB -0.747 18.020 19.000 -0.389 0.000 0.814 34 A HN 0.411 nan 8.150 nan 0.000 0.444 35 Y N -0.265 119.988 120.300 -0.078 0.000 2.200 35 Y HA -0.113 4.436 4.550 -0.001 0.000 0.290 35 Y C 2.604 178.418 175.900 -0.142 0.000 1.137 35 Y CA 0.755 58.783 58.100 -0.120 0.000 1.163 35 Y CB -1.070 37.282 38.460 -0.181 0.000 0.988 35 Y HN 0.084 nan 8.280 nan 0.000 0.518 36 V N 0.286 120.167 119.914 -0.055 0.000 2.295 36 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 36 V C 1.911 177.967 176.094 -0.064 0.000 1.049 36 V CA 2.183 64.354 62.300 -0.215 0.000 1.024 36 V CB -0.566 31.071 31.823 -0.310 0.000 0.648 36 V HN 0.314 nan 8.190 nan 0.000 0.447 37 D N 0.627 120.997 120.400 -0.049 0.000 2.117 37 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 37 D C 2.193 178.514 176.300 0.035 0.000 0.987 37 D CA 1.635 55.630 54.000 -0.010 0.000 0.829 37 D CB -0.619 40.162 40.800 -0.032 0.000 0.961 37 D HN 0.477 nan 8.370 nan 0.000 0.460 38 G N 0.695 109.525 108.800 0.050 0.000 2.408 38 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.217 38 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.217 38 G C 1.703 176.671 174.900 0.113 0.000 1.150 38 G CA 1.061 46.222 45.100 0.102 0.000 0.776 38 G HN 0.391 nan 8.290 nan 0.000 0.542 39 A N 1.126 123.997 122.820 0.085 0.000 1.930 39 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 39 A C 2.279 180.011 177.584 0.246 0.000 1.175 39 A CA 1.700 53.795 52.037 0.097 0.000 0.627 39 A CB -0.357 18.551 19.000 -0.154 0.000 0.815 39 A HN 0.328 nan 8.150 nan 0.000 0.443 40 N N -0.165 118.677 118.700 0.236 0.000 2.142 40 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 40 N C 1.724 177.304 175.510 0.116 0.000 1.023 40 N CA 1.906 55.071 53.050 0.191 0.000 0.852 40 N CB -0.748 37.810 38.487 0.118 0.000 0.998 40 N HN 0.464 nan 8.380 nan 0.000 0.424 41 T N 1.212 115.824 114.554 0.095 0.000 2.746 41 T HA -0.055 4.295 4.350 -0.001 0.000 0.267 41 T C 1.988 176.738 174.700 0.083 0.000 1.039 41 T CA 1.300 63.444 62.100 0.073 0.000 1.142 41 T CB -0.306 68.600 68.868 0.064 0.000 0.866 41 T HN 0.323 nan 8.240 nan 0.000 0.444 42 A N 1.325 124.211 122.820 0.109 0.000 1.908 42 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 42 A C 2.308 179.957 177.584 0.109 0.000 1.181 42 A CA 1.241 53.345 52.037 0.112 0.000 0.627 42 A CB -0.849 18.230 19.000 0.132 0.000 0.818 42 A HN 0.478 nan 8.150 nan 0.000 0.445 43 L N -0.702 120.596 121.223 0.125 0.000 2.093 43 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 43 L C 2.076 178.986 176.870 0.067 0.000 1.085 43 L CA 1.332 56.235 54.840 0.104 0.000 0.755 43 L CB -0.687 41.437 42.059 0.107 0.000 0.904 43 L HN 0.303 nan 8.230 nan 0.000 0.435 44 D N 0.180 120.614 120.400 0.056 0.000 2.117 44 D HA -0.173 4.466 4.640 -0.001 0.000 0.197 44 D C 2.179 178.496 176.300 0.028 0.000 0.987 44 D CA 1.172 55.192 54.000 0.034 0.000 0.829 44 D CB 0.019 40.836 40.800 0.029 0.000 0.961 44 D HN 0.021 nan 8.370 nan 0.000 0.460 45 K N 0.200 120.622 120.400 0.037 0.000 2.097 45 K HA 0.043 4.363 4.320 -0.001 0.000 0.205 45 K C 2.160 178.774 176.600 0.024 0.000 1.050 45 K CA 0.321 56.623 56.287 0.026 0.000 0.938 45 K CB -0.381 32.142 32.500 0.039 0.000 0.718 45 K HN 0.139 nan 8.250 nan 0.000 0.442 46 L N -0.406 120.851 121.223 0.057 0.000 2.056 46 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 46 L C 2.272 179.178 176.870 0.060 0.000 1.078 46 L CA 1.254 56.145 54.840 0.085 0.000 0.749 46 L CB -0.483 41.646 42.059 0.116 0.000 0.901 46 L HN 0.163 nan 8.230 nan 0.000 0.433 47 A N -0.272 122.572 122.820 0.041 0.000 1.902 47 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 47 A C 2.264 179.839 177.584 -0.016 0.000 1.181 47 A CA 1.836 53.887 52.037 0.024 0.000 0.623 47 A CB -0.516 18.495 19.000 0.019 0.000 0.818 47 A HN 0.475 nan 8.150 nan 0.000 0.443 48 E N -0.063 120.119 120.200 -0.030 0.000 2.110 48 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 48 E C 2.091 178.612 176.600 -0.131 0.000 0.988 48 E CA 1.029 57.394 56.400 -0.060 0.000 0.804 48 E CB -0.254 29.420 29.700 -0.044 0.000 0.745 48 E HN 0.534 nan 8.360 nan 0.000 0.458 49 A N 1.293 124.006 122.820 -0.178 0.000 1.933 49 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 49 A C 2.160 179.342 177.584 -0.669 0.000 1.175 49 A CA 1.394 53.172 52.037 -0.433 0.000 0.628 49 A CB -0.406 18.359 19.000 -0.392 0.000 0.814 49 A HN 0.188 nan 8.150 nan 0.000 0.444 50 R N -0.422 119.900 120.500 -0.296 0.000 2.092 50 R HA -0.085 4.254 4.340 -0.001 0.000 0.231 50 R C 1.518 177.771 176.300 -0.079 0.000 1.119 50 R CA 1.284 57.336 56.100 -0.080 0.000 0.970 50 R CB -0.375 29.997 30.300 0.120 0.000 0.864 50 R HN 0.470 nan 8.270 nan 0.000 0.440 51 D N 0.981 121.330 120.400 -0.085 0.000 2.097 51 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 51 D C 1.375 177.630 176.300 -0.074 0.000 0.989 51 D CA 1.460 55.426 54.000 -0.056 0.000 0.827 51 D CB 0.018 40.790 40.800 -0.047 0.000 0.966 51 D HN 0.221 nan 8.370 nan 0.000 0.456 52 K N -0.120 120.206 120.400 -0.124 0.000 2.393 52 K HA 0.386 4.705 4.320 -0.001 0.000 0.193 52 K C 0.663 177.181 176.600 -0.136 0.000 1.026 52 K CA 0.525 56.745 56.287 -0.112 0.000 1.064 52 K CB 0.769 33.201 32.500 -0.112 0.000 0.833 52 K HN 0.022 nan 8.250 nan 0.000 0.521 53 A N 2.550 125.241 122.820 -0.215 0.000 2.869 53 A HA -0.177 4.142 4.320 -0.001 0.000 0.280 53 A C -0.364 177.080 177.584 -0.234 0.000 1.458 53 A CA 1.070 53.001 52.037 -0.176 0.000 0.776 53 A CB -1.935 17.074 19.000 0.014 0.000 1.028 53 A HN 0.426 nan 8.150 nan 0.000 0.547 54 D N -0.940 119.183 120.400 -0.462 0.000 2.446 54 D HA 0.606 5.245 4.640 -0.001 0.000 0.251 54 D C -0.141 175.920 176.300 -0.400 0.000 1.137 54 D CA -0.496 53.337 54.000 -0.279 0.000 0.890 54 D CB -0.086 40.616 40.800 -0.164 0.000 1.071 54 D HN 0.184 nan 8.370 nan 0.000 0.528 55 F N 1.351 121.308 119.950 0.012 0.000 2.819 55 F HA 0.323 4.849 4.527 -0.001 0.000 0.294 55 F C 2.089 177.898 175.800 0.014 0.000 1.166 55 F CA -0.616 57.392 58.000 0.014 0.000 1.374 55 F CB 0.827 39.836 39.000 0.014 0.000 0.956 55 F HN 0.462 nan 8.300 nan 0.000 0.509 56 G N 0.512 109.377 108.800 0.109 0.000 2.450 56 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.220 56 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.220 56 G C 1.511 176.455 174.900 0.073 0.000 1.130 56 G CA 0.798 45.946 45.100 0.079 0.000 0.760 56 G HN 0.433 nan 8.290 nan 0.000 0.557 57 A N -0.247 122.615 122.820 0.070 0.000 2.577 57 A HA 0.508 4.828 4.320 -0.001 0.000 0.280 57 A C 1.696 179.333 177.584 0.088 0.000 1.331 57 A CA -0.359 51.716 52.037 0.063 0.000 0.935 57 A CB -0.104 18.922 19.000 0.044 0.000 1.082 57 A HN 0.248 nan 8.150 nan 0.000 0.525 58 I N 0.344 120.989 120.570 0.124 0.000 2.264 58 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 58 I C 1.699 177.869 176.117 0.088 0.000 1.111 58 I CA 1.798 63.180 61.300 0.137 0.000 1.382 58 I CB -0.192 37.901 38.000 0.155 0.000 1.060 58 I HN 0.362 nan 8.210 nan 0.000 0.418 59 N N 0.778 119.518 118.700 0.067 0.000 2.120 59 N HA -0.230 4.510 4.740 -0.001 0.000 0.188 59 N C 1.865 177.407 175.510 0.054 0.000 1.024 59 N CA 1.425 54.506 53.050 0.051 0.000 0.852 59 N CB -0.471 38.039 38.487 0.038 0.000 1.003 59 N HN 0.506 nan 8.380 nan 0.000 0.424 60 K N 1.215 121.648 120.400 0.055 0.000 2.025 60 K HA -0.020 4.299 4.320 -0.001 0.000 0.207 60 K C 1.970 178.613 176.600 0.071 0.000 1.049 60 K CA 0.793 57.112 56.287 0.054 0.000 0.933 60 K CB -0.144 32.383 32.500 0.046 0.000 0.714 60 K HN 0.075 nan 8.250 nan 0.000 0.438 61 L N 0.990 122.261 121.223 0.080 0.000 2.083 61 L HA -0.144 4.196 4.340 -0.001 0.000 0.209 61 L C 2.488 179.417 176.870 0.099 0.000 1.083 61 L CA 1.014 55.910 54.840 0.092 0.000 0.752 61 L CB -0.437 41.682 42.059 0.099 0.000 0.899 61 L HN 0.250 nan 8.230 nan 0.000 0.433 62 E N 0.336 120.590 120.200 0.089 0.000 2.150 62 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 62 E C 2.067 178.720 176.600 0.089 0.000 0.985 62 E CA 0.954 57.403 56.400 0.081 0.000 0.814 62 E CB 0.027 29.765 29.700 0.062 0.000 0.752 62 E HN 0.424 nan 8.360 nan 0.000 0.466 63 K N 0.745 121.199 120.400 0.091 0.000 2.116 63 K HA -0.113 4.206 4.320 -0.001 0.000 0.203 63 K C 1.486 178.187 176.600 0.168 0.000 1.052 63 K CA 1.092 57.445 56.287 0.109 0.000 0.952 63 K CB 0.195 32.740 32.500 0.074 0.000 0.729 63 K HN -0.125 nan 8.250 nan 0.000 0.446 64 D N 1.097 121.588 120.400 0.153 0.000 2.117 64 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 64 D C 1.825 178.251 176.300 0.211 0.000 0.987 64 D CA 0.826 54.947 54.000 0.202 0.000 0.829 64 D CB -0.131 40.759 40.800 0.150 0.000 0.961 64 D HN 0.148 nan 8.370 nan 0.000 0.460 65 L N 0.793 122.106 121.223 0.151 0.000 2.027 65 L HA -0.026 4.314 4.340 -0.001 0.000 0.206 65 L C 2.110 179.034 176.870 0.090 0.000 1.074 65 L CA 1.831 56.742 54.840 0.118 0.000 0.745 65 L CB -0.858 41.267 42.059 0.110 0.000 0.898 65 L HN -0.022 nan 8.230 nan 0.000 0.433 66 A N -0.928 121.956 122.820 0.106 0.000 1.877 66 A HA -0.258 4.062 4.320 -0.001 0.000 0.216 66 A C 2.273 179.924 177.584 0.111 0.000 1.186 66 A CA 1.912 53.996 52.037 0.079 0.000 0.620 66 A CB -1.195 17.855 19.000 0.083 0.000 0.822 66 A HN 0.552 nan 8.150 nan 0.000 0.443 67 F N 1.406 121.395 119.950 0.064 0.000 2.075 67 F HA -0.167 4.360 4.527 -0.001 0.000 0.297 67 F C 2.159 178.004 175.800 0.074 0.000 1.113 67 F CA 2.074 60.150 58.000 0.127 0.000 1.218 67 F CB -0.336 38.776 39.000 0.187 0.000 0.984 67 F HN 0.204 nan 8.300 nan 0.000 0.472 68 N N 0.608 119.307 118.700 -0.003 0.000 2.106 68 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 68 N C 1.939 177.312 175.510 -0.228 0.000 1.029 68 N CA 1.432 54.410 53.050 -0.120 0.000 0.848 68 N CB -0.673 37.880 38.487 0.109 0.000 1.007 68 N HN 0.315 nan 8.380 nan 0.000 0.423 69 L N 1.550 122.663 121.223 -0.184 0.000 2.083 69 L HA 0.004 4.344 4.340 -0.001 0.000 0.209 69 L C 2.159 178.862 176.870 -0.279 0.000 1.083 69 L CA 1.395 56.078 54.840 -0.261 0.000 0.752 69 L CB -0.910 41.021 42.059 -0.214 0.000 0.899 69 L HN 0.077 nan 8.230 nan 0.000 0.433 70 A N -0.684 121.965 122.820 -0.286 0.000 1.930 70 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 70 A C 2.319 179.551 177.584 -0.587 0.000 1.175 70 A CA 1.388 53.218 52.037 -0.345 0.000 0.627 70 A CB -1.433 17.433 19.000 -0.222 0.000 0.815 70 A HN 0.516 nan 8.150 nan 0.000 0.443 71 G N -1.614 106.636 108.800 -0.917 0.000 2.408 71 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.217 71 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.217 71 G C 1.544 176.012 174.900 -0.720 0.000 1.150 71 G CA 1.128 45.262 45.100 -1.610 0.000 0.776 71 G HN 0.789 nan 8.290 nan 0.000 0.542 72 H N -0.246 118.537 119.070 -0.480 0.000 2.357 72 H HA -0.036 4.519 4.556 -0.001 0.000 0.301 72 H C 2.593 177.839 175.328 -0.136 0.000 1.082 72 H CA 1.137 57.116 56.048 -0.116 0.000 1.342 72 H CB 0.262 29.955 29.762 -0.114 0.000 1.389 72 H HN 0.179 nan 8.280 nan 0.000 0.511 73 V N 1.678 121.391 119.914 -0.335 0.000 2.270 73 V HA -0.270 3.849 4.120 -0.001 0.000 0.245 73 V C 2.149 178.016 176.094 -0.379 0.000 1.043 73 V CA 1.887 63.974 62.300 -0.355 0.000 1.014 73 V CB -0.519 31.128 31.823 -0.293 0.000 0.645 73 V HN 0.528 nan 8.190 nan 0.000 0.447 74 N N -0.050 118.315 118.700 -0.558 0.000 2.069 74 N HA -0.182 4.557 4.740 -0.001 0.000 0.191 74 N C 1.755 176.803 175.510 -0.771 0.000 1.031 74 N CA 1.838 54.346 53.050 -0.903 0.000 0.852 74 N CB -0.527 36.971 38.487 -1.648 0.000 1.018 74 N HN 0.634 nan 8.380 nan 0.000 0.423 75 H N -0.274 118.422 119.070 -0.625 0.000 2.428 75 H HA 0.180 4.736 4.556 -0.001 0.000 0.296 75 H C 2.104 176.995 175.328 -0.729 0.000 1.062 75 H CA 1.154 56.748 56.048 -0.757 0.000 1.350 75 H CB 0.002 29.129 29.762 -1.059 0.000 1.403 75 H HN 0.101 nan 8.280 nan 0.000 0.533 76 S N -0.289 115.307 115.700 -0.173 0.000 2.368 76 S HA -0.127 4.342 4.470 -0.001 0.000 0.225 76 S C 2.344 176.970 174.600 0.043 0.000 1.030 76 S CA 1.160 59.437 58.200 0.127 0.000 0.999 76 S CB -0.199 63.046 63.200 0.076 0.000 0.844 76 S HN 0.163 nan 8.310 nan 0.000 0.459 77 V N 1.142 121.020 119.914 -0.060 0.000 2.379 77 V HA -0.104 4.016 4.120 -0.001 0.000 0.245 77 V C 1.883 178.020 176.094 0.071 0.000 1.044 77 V CA 1.478 63.780 62.300 0.003 0.000 1.036 77 V CB -0.755 31.046 31.823 -0.037 0.000 0.664 77 V HN 0.444 nan 8.190 nan 0.000 0.453 78 F N 0.382 120.217 119.950 -0.191 0.000 2.091 78 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 78 F C 2.072 177.924 175.800 0.086 0.000 1.103 78 F CA 1.538 59.469 58.000 -0.116 0.000 1.228 78 F CB -0.576 38.215 39.000 -0.349 0.000 0.984 78 F HN 0.204 nan 8.300 nan 0.000 0.477 79 W N 0.530 121.931 121.300 0.169 0.000 2.355 79 W HA -0.163 4.496 4.660 -0.001 0.000 0.309 79 W C 2.449 178.999 176.519 0.052 0.000 1.206 79 W CA 0.950 58.340 57.345 0.076 0.000 1.284 79 W CB -0.614 28.915 29.460 0.115 0.000 1.145 79 W HN -0.157 nan 8.180 nan 0.000 0.502 80 K N 0.236 120.796 120.400 0.267 0.000 2.283 80 K HA -0.100 4.220 4.320 -0.001 0.000 0.202 80 K C 1.407 178.064 176.600 0.096 0.000 1.048 80 K CA 0.963 57.344 56.287 0.155 0.000 0.948 80 K CB -0.342 32.229 32.500 0.118 0.000 0.742 80 K HN 0.063 nan 8.250 nan 0.000 0.458 81 N N 0.272 119.012 118.700 0.067 0.000 2.520 81 N HA -0.010 4.729 4.740 -0.001 0.000 0.185 81 N C 0.238 175.672 175.510 -0.126 0.000 1.068 81 N CA 0.872 53.910 53.050 -0.020 0.000 0.911 81 N CB 0.166 38.687 38.487 0.056 0.000 0.961 81 N HN 0.203 nan 8.380 nan 0.000 0.446 82 M N -0.724 118.855 119.600 -0.035 0.000 2.662 82 M HA 0.660 5.140 4.480 -0.001 0.000 0.310 82 M C -0.817 175.493 176.300 0.017 0.000 1.204 82 M CA -0.857 54.379 55.300 -0.107 0.000 0.891 82 M CB 2.696 35.228 32.600 -0.114 0.000 1.732 82 M HN -0.146 nan 8.290 nan 0.000 0.467 83 A N 1.343 124.068 122.820 -0.159 0.000 2.599 83 A HA 0.800 5.119 4.320 -0.001 0.000 0.294 83 A C -2.972 174.476 177.584 -0.227 0.000 1.055 83 A CA -1.203 50.745 52.037 -0.148 0.000 0.683 83 A CB 1.114 20.100 19.000 -0.023 0.000 1.278 83 A HN 0.499 nan 8.150 nan 0.000 0.412 84 P HA 0.034 nan 4.420 nan 0.000 0.265 84 P C -0.529 176.734 177.300 -0.062 0.000 1.187 84 P CA 0.131 63.156 63.100 -0.125 0.000 0.766 84 P CB 0.448 32.100 31.700 -0.080 0.000 0.820 85 K N 1.703 122.096 120.400 -0.011 0.000 2.484 85 K HA 0.175 4.494 4.320 -0.001 0.000 0.280 85 K C 1.296 177.904 176.600 0.014 0.000 1.013 85 K CA 1.027 57.311 56.287 -0.005 0.000 1.029 85 K CB -0.524 32.022 32.500 0.077 0.000 0.902 85 K HN 0.782 nan 8.250 nan 0.000 0.481 86 G N 2.132 110.932 108.800 0.001 0.000 2.345 86 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 86 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 86 G C 0.939 175.842 174.900 0.005 0.000 1.058 86 G CA 0.308 45.414 45.100 0.010 0.000 0.632 86 G HN 0.589 nan 8.290 nan 0.000 0.508 87 S N 0.926 116.626 115.700 -0.001 0.000 2.555 87 S HA 0.548 5.017 4.470 -0.001 0.000 0.230 87 S C 0.857 175.459 174.600 0.003 0.000 0.978 87 S CA 1.530 59.731 58.200 0.002 0.000 0.934 87 S CB 0.076 63.277 63.200 0.001 0.000 0.766 87 S HN 1.788 nan 8.310 nan 0.000 0.533 88 A N 1.282 124.101 122.820 -0.002 0.000 2.539 88 A HA 0.710 5.029 4.320 -0.001 0.000 0.296 88 A C -3.061 174.544 177.584 0.036 0.000 1.073 88 A CA -1.916 50.128 52.037 0.012 0.000 0.700 88 A CB 0.570 19.561 19.000 -0.015 0.000 1.296 88 A HN -0.005 nan 8.150 nan 0.000 0.405 89 P HA 0.101 nan 4.420 nan 0.000 0.267 89 P C 0.251 177.641 177.300 0.150 0.000 1.201 89 P CA 0.148 63.289 63.100 0.069 0.000 0.775 89 P CB 0.606 32.334 31.700 0.046 0.000 0.854 90 E N 1.374 121.606 120.200 0.053 0.000 2.442 90 E HA 0.046 4.395 4.350 -0.001 0.000 0.195 90 E C 0.398 176.974 176.600 -0.040 0.000 1.030 90 E CA 0.794 57.243 56.400 0.081 0.000 0.869 90 E CB 0.293 30.006 29.700 0.021 0.000 0.857 90 E HN 0.436 nan 8.360 nan 0.000 0.505 91 R N 0.186 120.454 120.500 -0.386 0.000 2.740 91 R HA 0.384 4.723 4.340 -0.001 0.000 0.273 91 R C -2.745 172.826 176.300 -1.216 0.000 0.998 91 R CA -1.998 53.450 56.100 -1.086 0.000 0.900 91 R CB 1.872 31.680 30.300 -0.819 0.000 1.223 91 R HN -0.160 nan 8.270 nan 0.000 0.466 92 P HA 0.103 nan 4.420 nan 0.000 0.271 92 P C -0.666 176.275 177.300 -0.599 0.000 1.218 92 P CA -0.009 62.454 63.100 -1.062 0.000 0.780 92 P CB 0.925 31.921 31.700 -1.173 0.000 0.901 93 T N -1.646 112.708 114.554 -0.333 0.000 2.812 93 T HA 0.491 4.840 4.350 -0.001 0.000 0.294 93 T C -0.490 174.137 174.700 -0.123 0.000 1.159 93 T CA -0.746 61.225 62.100 -0.215 0.000 1.008 93 T CB 1.149 69.918 68.868 -0.164 0.000 1.289 93 T HN 0.460 nan 8.240 nan 0.000 0.514 94 D N 0.458 120.808 120.400 -0.084 0.000 3.497 94 D HA -0.200 4.440 4.640 -0.001 0.000 0.178 94 D C 1.105 177.399 176.300 -0.009 0.000 1.185 94 D CA 1.406 55.386 54.000 -0.032 0.000 1.091 94 D CB -0.933 39.864 40.800 -0.005 0.000 0.574 94 D HN 0.713 nan 8.370 nan 0.000 0.650 95 E N 0.234 120.467 120.200 0.055 0.000 2.077 95 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 95 E C 1.933 178.586 176.600 0.089 0.000 0.989 95 E CA 1.011 57.496 56.400 0.141 0.000 0.800 95 E CB -0.247 29.605 29.700 0.253 0.000 0.746 95 E HN 0.374 nan 8.360 nan 0.000 0.452 96 L N 0.404 121.621 121.223 -0.011 0.000 1.994 96 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 96 L C 2.139 178.857 176.870 -0.253 0.000 1.071 96 L CA 2.400 57.053 54.840 -0.312 0.000 0.745 96 L CB -1.094 40.874 42.059 -0.152 0.000 0.892 96 L HN 0.191 nan 8.230 nan 0.000 0.431 97 G N -1.174 107.506 108.800 -0.201 0.000 2.442 97 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.219 97 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.219 97 G C 1.572 176.394 174.900 -0.129 0.000 1.141 97 G CA 0.846 45.812 45.100 -0.222 0.000 0.763 97 G HN 0.663 nan 8.290 nan 0.000 0.554 98 A N 1.020 123.789 122.820 -0.086 0.000 1.930 98 A HA 0.364 4.683 4.320 -0.001 0.000 0.217 98 A C 2.784 180.340 177.584 -0.048 0.000 1.175 98 A CA 2.028 54.034 52.037 -0.052 0.000 0.627 98 A CB -0.652 18.337 19.000 -0.017 0.000 0.815 98 A HN 0.714 nan 8.150 nan 0.000 0.443 99 A N -0.092 122.713 122.820 -0.025 0.000 1.930 99 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 99 A C 2.088 179.757 177.584 0.141 0.000 1.175 99 A CA 1.389 53.461 52.037 0.059 0.000 0.627 99 A CB -0.543 18.509 19.000 0.087 0.000 0.815 99 A HN 0.481 nan 8.150 nan 0.000 0.443 100 I N -0.200 120.440 120.570 0.115 0.000 2.315 100 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 100 I C 1.704 177.977 176.117 0.260 0.000 1.117 100 I CA 1.363 62.838 61.300 0.292 0.000 1.404 100 I CB -0.370 37.696 38.000 0.110 0.000 1.071 100 I HN 0.225 nan 8.210 nan 0.000 0.419 101 D N 0.427 120.871 120.400 0.073 0.000 2.144 101 D HA -0.204 4.436 4.640 -0.001 0.000 0.200 101 D C 2.021 178.303 176.300 -0.030 0.000 0.978 101 D CA 1.032 55.050 54.000 0.030 0.000 0.833 101 D CB -0.089 40.696 40.800 -0.025 0.000 0.961 101 D HN 0.404 nan 8.370 nan 0.000 0.470 102 E N -0.668 119.438 120.200 -0.156 0.000 2.072 102 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 102 E C 1.166 177.492 176.600 -0.455 0.000 0.982 102 E CA 0.722 56.888 56.400 -0.391 0.000 0.803 102 E CB 0.006 29.289 29.700 -0.694 0.000 0.755 102 E HN 0.186 nan 8.360 nan 0.000 0.453 103 F N -1.324 118.616 119.950 -0.017 0.000 2.765 103 F HA 0.191 4.717 4.527 -0.001 0.000 0.302 103 F C 0.788 176.237 175.800 -0.584 0.000 1.111 103 F CA 0.229 58.062 58.000 -0.279 0.000 1.359 103 F CB 0.406 39.199 39.000 -0.344 0.000 1.097 103 F HN 0.023 nan 8.300 nan 0.000 0.577 104 F N -1.802 118.236 119.950 0.146 0.000 2.925 104 F HA 0.433 4.959 4.527 -0.001 0.000 0.355 104 F C 1.806 177.632 175.800 0.044 0.000 1.073 104 F CA 0.285 58.348 58.000 0.105 0.000 1.127 104 F CB 0.527 39.596 39.000 0.116 0.000 1.123 104 F HN -0.044 nan 8.300 nan 0.000 0.551 105 G N 0.810 109.703 108.800 0.154 0.000 2.454 105 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.225 105 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.225 105 G C 0.301 175.242 174.900 0.068 0.000 1.138 105 G CA 0.274 45.420 45.100 0.077 0.000 0.667 105 G HN 0.883 nan 8.290 nan 0.000 0.512 106 S N -1.513 114.248 115.700 0.103 0.000 2.611 106 S HA 0.611 5.080 4.470 -0.001 0.000 0.268 106 S C 0.251 174.893 174.600 0.069 0.000 1.156 106 S CA 0.365 58.602 58.200 0.062 0.000 0.817 106 S CB 0.947 64.157 63.200 0.017 0.000 1.122 106 S HN 1.330 nan 8.310 nan 0.000 0.466 107 F N 1.766 121.631 119.950 -0.141 0.000 2.134 107 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 107 F C 1.589 177.235 175.800 -0.256 0.000 1.097 107 F CA 1.966 59.821 58.000 -0.242 0.000 1.264 107 F CB -0.684 38.125 39.000 -0.318 0.000 1.001 107 F HN 0.675 nan 8.300 nan 0.000 0.479 108 D N 0.137 120.327 120.400 -0.350 0.000 2.144 108 D HA -0.168 4.471 4.640 -0.001 0.000 0.199 108 D C 1.930 178.042 176.300 -0.313 0.000 0.984 108 D CA 1.145 54.882 54.000 -0.439 0.000 0.834 108 D CB -0.486 40.169 40.800 -0.242 0.000 0.955 108 D HN 0.266 nan 8.370 nan 0.000 0.465 109 N N 0.181 118.789 118.700 -0.153 0.000 2.142 109 N HA -0.109 4.631 4.740 -0.001 0.000 0.186 109 N C 1.693 177.170 175.510 -0.055 0.000 1.023 109 N CA 0.463 53.485 53.050 -0.046 0.000 0.852 109 N CB -0.330 38.195 38.487 0.063 0.000 0.998 109 N HN 0.168 nan 8.380 nan 0.000 0.424 110 M N 1.227 120.724 119.600 -0.172 0.000 2.117 110 M HA -0.113 4.366 4.480 -0.001 0.000 0.262 110 M C 1.850 177.993 176.300 -0.262 0.000 1.065 110 M CA 1.525 56.561 55.300 -0.440 0.000 1.114 110 M CB -0.428 31.763 32.600 -0.682 0.000 1.361 110 M HN 0.021 nan 8.290 nan 0.000 0.408 111 K N -0.130 120.006 120.400 -0.441 0.000 2.063 111 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 111 K C 1.876 178.411 176.600 -0.108 0.000 1.048 111 K CA 1.647 57.614 56.287 -0.533 0.000 0.928 111 K CB -0.156 31.628 32.500 -1.194 0.000 0.713 111 K HN 0.396 nan 8.250 nan 0.000 0.442 112 A N 0.858 123.602 122.820 -0.127 0.000 1.898 112 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 112 A C 2.085 179.719 177.584 0.083 0.000 1.181 112 A CA 1.610 53.640 52.037 -0.012 0.000 0.620 112 A CB -0.591 18.384 19.000 -0.040 0.000 0.819 112 A HN 0.543 nan 8.150 nan 0.000 0.442 113 Q N -1.800 118.060 119.800 0.101 0.000 2.079 113 Q HA -0.168 4.171 4.340 -0.001 0.000 0.200 113 Q C 1.860 177.970 176.000 0.184 0.000 0.974 113 Q CA 1.700 57.591 55.803 0.147 0.000 0.840 113 Q CB -0.254 28.610 28.738 0.209 0.000 0.898 113 Q HN 0.633 nan 8.270 nan 0.000 0.430 114 F N 0.770 120.774 119.950 0.090 0.000 2.134 114 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 114 F C 2.160 178.038 175.800 0.130 0.000 1.097 114 F CA 1.919 60.002 58.000 0.139 0.000 1.264 114 F CB -0.470 38.704 39.000 0.291 0.000 1.001 114 F HN 0.028 nan 8.300 nan 0.000 0.479 115 T N 0.469 115.307 114.554 0.473 0.000 2.708 115 T HA -0.198 4.152 4.350 -0.001 0.000 0.266 115 T C 2.210 176.965 174.700 0.092 0.000 1.037 115 T CA 1.464 63.750 62.100 0.310 0.000 1.146 115 T CB -0.853 68.202 68.868 0.311 0.000 0.865 115 T HN 0.366 nan 8.240 nan 0.000 0.435 116 A N 1.465 124.330 122.820 0.075 0.000 1.908 116 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 116 A C 2.638 180.210 177.584 -0.020 0.000 1.181 116 A CA 1.959 54.011 52.037 0.025 0.000 0.627 116 A CB -1.123 17.899 19.000 0.038 0.000 0.818 116 A HN 0.520 nan 8.150 nan 0.000 0.445 117 A N -0.391 122.398 122.820 -0.052 0.000 1.972 117 A HA 0.197 4.517 4.320 -0.001 0.000 0.219 117 A C 2.452 179.933 177.584 -0.172 0.000 1.169 117 A CA 1.972 53.942 52.037 -0.111 0.000 0.635 117 A CB -0.845 18.050 19.000 -0.176 0.000 0.810 117 A HN 1.003 nan 8.150 nan 0.000 0.446 118 A N -0.323 122.359 122.820 -0.231 0.000 1.872 118 A HA -0.059 4.261 4.320 -0.001 0.000 0.214 118 A C 2.419 179.903 177.584 -0.166 0.000 1.187 118 A CA 2.345 54.227 52.037 -0.257 0.000 0.614 118 A CB -1.197 17.627 19.000 -0.294 0.000 0.826 118 A HN 0.747 nan 8.150 nan 0.000 0.442 119 T N -3.555 110.930 114.554 -0.116 0.000 3.043 119 T HA 0.172 4.521 4.350 -0.001 0.000 0.263 119 T C 1.567 176.226 174.700 -0.068 0.000 1.094 119 T CA 1.204 63.245 62.100 -0.098 0.000 1.127 119 T CB -0.186 68.638 68.868 -0.072 0.000 0.905 119 T HN 0.364 nan 8.240 nan 0.000 0.490 120 G N 1.070 109.838 108.800 -0.054 0.000 2.985 120 G HA2 0.317 4.276 3.960 -0.001 0.000 0.209 120 G HA3 0.317 4.276 3.960 -0.001 0.000 0.209 120 G C 0.484 175.360 174.900 -0.039 0.000 1.165 120 G CA -0.566 44.512 45.100 -0.036 0.000 0.776 120 G HN 0.569 nan 8.290 nan 0.000 0.541 121 I N 0.949 121.490 120.570 -0.049 0.000 2.752 121 I HA -0.034 4.136 4.170 -0.001 0.000 0.289 121 I C 0.284 176.341 176.117 -0.100 0.000 1.197 121 I CA 0.492 61.760 61.300 -0.054 0.000 1.432 121 I CB 0.724 38.694 38.000 -0.050 0.000 1.359 121 I HN 0.115 nan 8.210 nan 0.000 0.571 122 Q N 5.703 125.409 119.800 -0.158 0.000 2.673 122 Q HA 0.483 4.822 4.340 -0.001 0.000 0.224 122 Q C 0.361 176.214 176.000 -0.246 0.000 1.226 122 Q CA -0.284 55.409 55.803 -0.182 0.000 1.019 122 Q CB 1.004 29.631 28.738 -0.186 0.000 1.312 122 Q HN 0.961 nan 8.270 nan 0.000 0.566 123 G N 0.373 109.046 108.800 -0.212 0.000 2.318 123 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.367 123 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.367 123 G C -0.772 173.941 174.900 -0.312 0.000 1.260 123 G CA -1.066 43.877 45.100 -0.261 0.000 1.055 123 G HN 0.329 nan 8.290 nan 0.000 0.484 124 S N -0.185 115.226 115.700 -0.482 0.000 2.592 124 S HA 0.752 5.221 4.470 -0.001 0.000 0.271 124 S C 0.791 175.118 174.600 -0.456 0.000 1.326 124 S CA 0.884 58.605 58.200 -0.799 0.000 1.024 124 S CB 1.097 63.239 63.200 -1.762 0.000 0.921 124 S HN 2.127 nan 8.310 nan 0.000 0.527 125 G N 0.338 108.954 108.800 -0.306 0.000 2.341 125 G HA2 0.505 4.464 3.960 -0.001 0.000 0.299 125 G HA3 0.505 4.464 3.960 -0.001 0.000 0.299 125 G C -2.579 172.363 174.900 0.071 0.000 1.274 125 G CA -0.868 44.322 45.100 0.150 0.000 0.853 125 G HN 0.565 nan 8.290 nan 0.000 0.493 126 W N -0.644 120.682 121.300 0.045 0.000 3.083 126 W HA 0.752 5.411 4.660 -0.001 0.000 0.333 126 W C -0.050 176.218 176.519 -0.419 0.000 1.217 126 W CA -0.435 56.791 57.345 -0.199 0.000 1.170 126 W CB 2.305 31.606 29.460 -0.265 0.000 1.437 126 W HN 0.937 nan 8.180 nan 0.000 0.557 127 A N 1.677 124.284 122.820 -0.357 0.000 2.303 127 A HA 0.755 5.074 4.320 -0.001 0.000 0.320 127 A C -0.793 176.363 177.584 -0.713 0.000 1.192 127 A CA -0.527 51.061 52.037 -0.749 0.000 0.821 127 A CB 1.436 19.681 19.000 -1.259 0.000 1.188 127 A HN 0.409 nan 8.150 nan 0.000 0.492 128 S N 1.661 117.000 115.700 -0.602 0.000 2.547 128 S HA 0.581 5.050 4.470 -0.001 0.000 0.281 128 S C -1.448 173.213 174.600 0.102 0.000 1.118 128 S CA -0.460 57.581 58.200 -0.264 0.000 0.947 128 S CB 0.974 63.709 63.200 -0.775 0.000 1.053 128 S HN 0.924 nan 8.310 nan 0.000 0.482 129 L N 6.882 128.328 121.223 0.372 0.000 2.262 129 L HA 0.723 5.062 4.340 -0.001 0.000 0.288 129 L C -0.484 176.573 176.870 0.312 0.000 1.035 129 L CA -0.223 54.855 54.840 0.396 0.000 0.820 129 L CB 0.949 43.261 42.059 0.420 0.000 1.204 129 L HN 0.548 nan 8.230 nan 0.000 0.424 130 V N 2.171 122.263 119.914 0.296 0.000 3.046 130 V HA 0.594 4.713 4.120 -0.001 0.000 0.316 130 V C -1.025 175.270 176.094 0.336 0.000 1.104 130 V CA -0.934 61.540 62.300 0.291 0.000 1.006 130 V CB 1.897 33.858 31.823 0.230 0.000 1.058 130 V HN 0.876 nan 8.190 nan 0.000 0.440 131 W N 2.999 124.392 121.300 0.156 0.000 2.349 131 W HA 0.477 5.136 4.660 -0.001 0.000 0.309 131 W C -1.077 175.476 176.519 0.056 0.000 1.083 131 W CA -0.211 57.211 57.345 0.128 0.000 1.224 131 W CB 1.677 31.232 29.460 0.158 0.000 1.256 131 W HN 0.902 nan 8.180 nan 0.000 0.461 132 D N 8.804 128.808 120.400 -0.661 0.000 2.380 132 D HA 0.154 4.794 4.640 -0.001 0.000 0.230 132 D C -1.242 174.561 176.300 -0.830 0.000 1.154 132 D CA -2.422 51.243 54.000 -0.558 0.000 0.859 132 D CB 1.692 42.216 40.800 -0.461 0.000 1.045 132 D HN 0.157 nan 8.370 nan 0.000 0.495 133 P HA -0.121 nan 4.420 nan 0.000 0.225 133 P C 1.394 178.620 177.300 -0.124 0.000 1.156 133 P CA 0.155 63.168 63.100 -0.144 0.000 0.787 133 P CB 0.556 32.302 31.700 0.076 0.000 0.802 134 L N 0.612 121.741 121.223 -0.156 0.000 2.102 134 L HA 0.243 4.582 4.340 -0.001 0.000 0.202 134 L C 2.398 179.183 176.870 -0.141 0.000 1.076 134 L CA 2.289 57.064 54.840 -0.108 0.000 0.761 134 L CB -1.649 40.357 42.059 -0.089 0.000 0.921 134 L HN -0.065 nan 8.230 nan 0.000 0.444 135 G N -1.450 107.216 108.800 -0.224 0.000 2.813 135 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.209 135 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.209 135 G C 0.237 174.954 174.900 -0.304 0.000 1.150 135 G CA -0.089 44.873 45.100 -0.230 0.000 0.785 135 G HN 0.302 nan 8.290 nan 0.000 0.535 136 K N -0.028 120.105 120.400 -0.445 0.000 3.419 136 K HA -0.186 4.134 4.320 -0.001 0.000 0.272 136 K C 0.352 176.463 176.600 -0.816 0.000 0.973 136 K CA 1.224 57.205 56.287 -0.510 0.000 0.749 136 K CB -1.683 30.815 32.500 -0.004 0.000 1.403 136 K HN 0.890 nan 8.250 nan 0.000 0.456 137 R N -1.458 118.159 120.500 -1.471 0.000 2.747 137 R HA 0.633 4.972 4.340 -0.001 0.000 0.272 137 R C -0.567 175.026 176.300 -1.178 0.000 1.032 137 R CA -1.169 53.943 56.100 -1.646 0.000 0.896 137 R CB 1.122 30.552 30.300 -1.450 0.000 1.253 137 R HN 0.021 nan 8.270 nan 0.000 0.461 138 I N 1.312 121.345 120.570 -0.895 0.000 2.336 138 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 138 I C -0.568 175.516 176.117 -0.055 0.000 0.991 138 I CA -0.637 60.644 61.300 -0.033 0.000 1.227 138 I CB 1.607 39.892 38.000 0.474 0.000 1.366 138 I HN 0.608 nan 8.210 nan 0.000 0.466 139 N N 2.704 121.466 118.700 0.104 0.000 2.469 139 N HA 0.587 5.327 4.740 -0.001 0.000 0.286 139 N C -0.980 174.746 175.510 0.358 0.000 1.275 139 N CA -0.785 52.361 53.050 0.161 0.000 0.790 139 N CB 2.220 40.710 38.487 0.005 0.000 1.446 139 N HN 0.559 nan 8.380 nan 0.000 0.501 140 T N -0.832 113.930 114.554 0.347 0.000 2.855 140 T HA 0.670 5.020 4.350 -0.001 0.000 0.281 140 T C -0.606 174.166 174.700 0.119 0.000 1.007 140 T CA -0.692 61.564 62.100 0.260 0.000 1.009 140 T CB 0.643 69.676 68.868 0.275 0.000 0.983 140 T HN 0.196 nan 8.240 nan 0.000 0.455 141 L N 1.588 122.830 121.223 0.033 0.000 2.354 141 L HA 0.565 4.904 4.340 -0.001 0.000 0.264 141 L C -0.223 176.601 176.870 -0.078 0.000 1.008 141 L CA -0.985 53.880 54.840 0.040 0.000 0.819 141 L CB 2.595 44.781 42.059 0.211 0.000 1.339 141 L HN 0.698 nan 8.230 nan 0.000 0.420 142 Q N 2.007 121.817 119.800 0.017 0.000 2.456 142 Q HA 0.376 4.715 4.340 -0.001 0.000 0.252 142 Q C -1.410 174.691 176.000 0.169 0.000 1.042 142 Q CA -0.707 55.107 55.803 0.019 0.000 0.766 142 Q CB 0.735 29.509 28.738 0.059 0.000 1.196 142 Q HN 0.321 nan 8.270 nan 0.000 0.504 143 F N 2.278 122.239 119.950 0.018 0.000 2.459 143 F HA 0.191 4.718 4.527 -0.001 0.000 0.346 143 F C 0.037 175.983 175.800 0.242 0.000 1.128 143 F CA -0.425 57.599 58.000 0.039 0.000 1.268 143 F CB 0.143 39.222 39.000 0.132 0.000 1.161 143 F HN 0.380 nan 8.300 nan 0.000 0.583 144 Y N 1.925 122.390 120.300 0.276 0.000 2.341 144 Y HA 0.287 4.836 4.550 -0.001 0.000 0.337 144 Y C 0.856 176.883 175.900 0.211 0.000 1.014 144 Y CA -1.459 56.733 58.100 0.153 0.000 1.111 144 Y CB 0.447 38.948 38.460 0.068 0.000 1.194 144 Y HN 0.641 nan 8.280 nan 0.000 0.462 145 D N 0.593 121.179 120.400 0.309 0.000 4.134 145 D HA -0.340 4.299 4.640 -0.001 0.000 0.141 145 D C 0.752 177.444 176.300 0.652 0.000 0.779 145 D CA 2.332 56.552 54.000 0.365 0.000 1.126 145 D CB -0.568 40.458 40.800 0.376 0.000 0.523 145 D HN 0.915 nan 8.370 nan 0.000 0.513 146 H N -0.527 118.913 119.070 0.616 0.000 3.067 146 H HA 0.150 4.706 4.556 -0.001 0.000 0.241 146 H C 1.296 176.600 175.328 -0.040 0.000 0.961 146 H CA 0.503 56.707 56.048 0.261 0.000 1.123 146 H CB 0.587 30.312 29.762 -0.062 0.000 1.448 146 H HN 0.229 nan 8.280 nan 0.000 0.457 147 Q N 1.025 120.919 119.800 0.157 0.000 2.179 147 Q HA 0.183 4.522 4.340 -0.001 0.000 0.213 147 Q C -0.726 175.229 176.000 -0.075 0.000 0.833 147 Q CA -0.097 55.691 55.803 -0.026 0.000 0.990 147 Q CB 0.418 29.198 28.738 0.070 0.000 1.132 147 Q HN 0.256 nan 8.270 nan 0.000 0.493 148 N N 1.666 120.342 118.700 -0.040 0.000 2.335 148 N HA 0.244 4.983 4.740 -0.001 0.000 0.304 148 N C -0.438 174.915 175.510 -0.262 0.000 1.135 148 N CA -0.446 52.559 53.050 -0.075 0.000 0.817 148 N CB 0.996 39.544 38.487 0.102 0.000 1.294 148 N HN 0.215 nan 8.380 nan 0.000 0.497 149 N N 0.012 118.516 118.700 -0.328 0.000 2.814 149 N HA -0.166 4.573 4.740 -0.001 0.000 0.247 149 N C -1.423 173.940 175.510 -0.245 0.000 1.089 149 N CA 0.231 53.026 53.050 -0.424 0.000 0.682 149 N CB -0.962 36.933 38.487 -0.987 0.000 0.970 149 N HN 0.591 nan 8.380 nan 0.000 0.554 150 L N -2.533 118.550 121.223 -0.233 0.000 2.545 150 L HA 0.803 5.142 4.340 -0.001 0.000 0.258 150 L C -2.822 173.960 176.870 -0.146 0.000 0.942 150 L CA -1.426 53.300 54.840 -0.190 0.000 0.855 150 L CB 1.534 43.334 42.059 -0.433 0.000 1.374 150 L HN -0.252 nan 8.230 nan 0.000 0.411 151 P HA 0.491 nan 4.420 nan 0.000 0.277 151 P C -0.559 176.698 177.300 -0.072 0.000 1.240 151 P CA -0.278 62.779 63.100 -0.070 0.000 0.798 151 P CB 1.226 32.895 31.700 -0.052 0.000 0.979 152 A N 1.369 124.153 122.820 -0.060 0.000 2.462 152 A HA 0.478 4.797 4.320 -0.001 0.000 0.243 152 A C 1.371 178.936 177.584 -0.031 0.000 1.076 152 A CA 0.560 52.567 52.037 -0.050 0.000 0.773 152 A CB -0.934 18.043 19.000 -0.038 0.000 1.010 152 A HN 0.906 nan 8.150 nan 0.000 0.493 153 G N 1.117 109.907 108.800 -0.018 0.000 2.195 153 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.246 153 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.246 153 G C 0.496 175.415 174.900 0.031 0.000 0.984 153 G CA 0.311 45.416 45.100 0.009 0.000 0.633 153 G HN 1.230 nan 8.290 nan 0.000 0.525 154 S N 0.604 116.316 115.700 0.019 0.000 2.525 154 S HA 0.465 4.934 4.470 -0.001 0.000 0.285 154 S C 0.552 175.215 174.600 0.106 0.000 1.283 154 S CA 0.185 58.422 58.200 0.061 0.000 1.072 154 S CB 0.749 63.986 63.200 0.062 0.000 0.867 154 S HN 0.378 nan 8.310 nan 0.000 0.492 155 I N 6.330 127.006 120.570 0.176 0.000 2.328 155 I HA 0.267 4.437 4.170 -0.001 0.000 0.287 155 I C -2.035 174.211 176.117 0.215 0.000 1.012 155 I CA -2.540 58.874 61.300 0.190 0.000 1.195 155 I CB 1.494 39.638 38.000 0.240 0.000 1.350 155 I HN 0.329 nan 8.210 nan 0.000 0.464 156 P HA 0.099 nan 4.420 nan 0.000 0.271 156 P C 0.047 177.451 177.300 0.174 0.000 1.220 156 P CA 0.081 63.278 63.100 0.162 0.000 0.768 156 P CB 1.518 33.273 31.700 0.091 0.000 0.848 157 L N 2.347 123.699 121.223 0.215 0.000 2.526 157 L HA 0.308 4.647 4.340 -0.001 0.000 0.210 157 L C 0.710 177.693 176.870 0.187 0.000 1.048 157 L CA 0.358 55.335 54.840 0.229 0.000 0.852 157 L CB 0.063 42.308 42.059 0.310 0.000 1.128 157 L HN 0.268 nan 8.230 nan 0.000 0.482 158 L N 0.328 121.676 121.223 0.209 0.000 2.505 158 L HA 0.450 4.789 4.340 -0.001 0.000 0.266 158 L C -1.518 175.530 176.870 0.295 0.000 0.954 158 L CA -0.025 54.935 54.840 0.199 0.000 0.852 158 L CB 1.960 44.099 42.059 0.132 0.000 1.282 158 L HN 0.042 nan 8.230 nan 0.000 0.403 159 Q N 3.869 123.861 119.800 0.320 0.000 2.397 159 Q HA 0.680 5.020 4.340 -0.001 0.000 0.275 159 Q C -1.792 174.434 176.000 0.375 0.000 1.090 159 Q CA -1.012 54.981 55.803 0.316 0.000 0.809 159 Q CB 3.293 32.112 28.738 0.134 0.000 1.362 159 Q HN 0.583 nan 8.270 nan 0.000 0.431 160 L N 1.746 123.023 121.223 0.091 0.000 2.376 160 L HA 0.396 4.736 4.340 -0.001 0.000 0.275 160 L C -1.206 175.320 176.870 -0.574 0.000 0.987 160 L CA -0.417 54.155 54.840 -0.448 0.000 0.828 160 L CB 1.592 43.000 42.059 -1.084 0.000 1.249 160 L HN 0.489 nan 8.230 nan 0.000 0.409 161 D N 5.264 124.970 120.400 -1.157 0.000 2.346 161 D HA 0.138 4.777 4.640 -0.001 0.000 0.260 161 D C 0.372 176.236 176.300 -0.728 0.000 1.252 161 D CA 0.047 52.992 54.000 -1.760 0.000 0.895 161 D CB 0.805 40.439 40.800 -1.944 0.000 1.097 161 D HN 0.470 nan 8.370 nan 0.000 0.489 162 M N 2.974 122.209 119.600 -0.609 0.000 2.475 162 M HA 0.127 4.606 4.480 -0.001 0.000 0.261 162 M C -0.553 175.731 176.300 -0.027 0.000 1.177 162 M CA -0.477 54.730 55.300 -0.155 0.000 0.979 162 M CB -0.684 31.812 32.600 -0.175 0.000 1.482 162 M HN 0.325 nan 8.290 nan 0.000 0.484 163 W N 1.673 122.648 121.300 -0.543 0.000 2.190 163 W HA 0.116 4.775 4.660 -0.001 0.000 0.330 163 W C 1.466 177.573 176.519 -0.686 0.000 1.299 163 W CA -0.009 56.986 57.345 -0.584 0.000 1.215 163 W CB 0.384 29.318 29.460 -0.877 0.000 1.147 163 W HN 0.316 nan 8.180 nan 0.000 0.563 164 E N 0.653 120.583 120.200 -0.450 0.000 2.209 164 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 164 E C 1.912 178.033 176.600 -0.798 0.000 0.993 164 E CA 1.641 57.530 56.400 -0.852 0.000 0.819 164 E CB -0.256 29.136 29.700 -0.514 0.000 0.745 164 E HN 0.633 nan 8.360 nan 0.000 0.477 165 H N -0.687 118.161 119.070 -0.369 0.000 2.521 165 H HA 0.147 4.702 4.556 -0.001 0.000 0.286 165 H C 1.712 176.763 175.328 -0.462 0.000 1.034 165 H CA 0.853 56.681 56.048 -0.366 0.000 1.278 165 H CB 0.031 29.541 29.762 -0.420 0.000 1.386 165 H HN 0.119 nan 8.280 nan 0.000 0.567 166 A N 0.744 123.214 122.820 -0.583 0.000 2.169 166 A HA 0.108 4.427 4.320 -0.001 0.000 0.212 166 A C 1.432 178.877 177.584 -0.230 0.000 1.153 166 A CA 0.621 52.452 52.037 -0.343 0.000 0.756 166 A CB -0.504 18.331 19.000 -0.276 0.000 0.813 166 A HN 0.610 nan 8.150 nan 0.000 0.471 167 F N -6.669 113.054 119.950 -0.378 0.000 2.897 167 F HA 0.331 4.857 4.527 -0.001 0.000 0.377 167 F C 1.356 177.116 175.800 -0.066 0.000 0.917 167 F CA -0.610 57.165 58.000 -0.374 0.000 1.079 167 F CB -0.153 38.210 39.000 -1.062 0.000 1.068 167 F HN -0.037 nan 8.300 nan 0.000 0.581 168 Y N 2.066 122.036 120.300 -0.549 0.000 2.151 168 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 168 Y C 2.208 178.071 175.900 -0.061 0.000 1.166 168 Y CA 2.508 60.458 58.100 -0.249 0.000 1.163 168 Y CB -0.316 37.929 38.460 -0.358 0.000 0.974 168 Y HN 0.158 nan 8.280 nan 0.000 0.511 169 L N -0.465 120.797 121.223 0.065 0.000 2.127 169 L HA -0.277 4.063 4.340 -0.001 0.000 0.211 169 L C 2.469 179.318 176.870 -0.034 0.000 1.089 169 L CA 1.912 56.775 54.840 0.039 0.000 0.757 169 L CB -0.398 41.689 42.059 0.047 0.000 0.899 169 L HN 0.360 nan 8.230 nan 0.000 0.434 170 Q N -1.295 118.465 119.800 -0.067 0.000 2.387 170 Q HA -0.071 4.269 4.340 -0.001 0.000 0.208 170 Q C 1.618 177.396 176.000 -0.370 0.000 0.935 170 Q CA 0.579 56.239 55.803 -0.239 0.000 0.891 170 Q CB 0.221 28.766 28.738 -0.322 0.000 1.007 170 Q HN 0.433 nan 8.270 nan 0.000 0.548 171 Y N 0.438 120.759 120.300 0.035 0.000 2.457 171 Y HA 0.200 4.750 4.550 -0.001 0.000 0.263 171 Y C 0.532 176.373 175.900 -0.097 0.000 1.164 171 Y CA -0.082 58.034 58.100 0.027 0.000 1.274 171 Y CB 0.576 39.103 38.460 0.113 0.000 1.097 171 Y HN 0.029 nan 8.280 nan 0.000 0.523 172 K N 0.246 120.513 120.400 -0.222 0.000 1.791 172 K HA -0.325 3.994 4.320 -0.001 0.000 0.140 172 K C 1.003 177.187 176.600 -0.694 0.000 1.312 172 K CA 1.903 57.719 56.287 -0.786 0.000 0.382 172 K CB -1.514 30.751 32.500 -0.392 0.000 0.635 172 K HN 0.426 nan 8.250 nan 0.000 0.838 173 N N 0.968 119.484 118.700 -0.308 0.000 2.422 173 N HA -0.014 4.725 4.740 -0.001 0.000 0.181 173 N C 0.107 175.660 175.510 0.071 0.000 1.080 173 N CA 0.882 53.963 53.050 0.052 0.000 0.893 173 N CB 0.164 38.709 38.487 0.098 0.000 0.973 173 N HN 0.172 nan 8.380 nan 0.000 0.456 174 V N 3.210 123.145 119.914 0.036 0.000 2.054 174 V HA 0.008 4.127 4.120 -0.001 0.000 0.243 174 V C 1.714 177.767 176.094 -0.068 0.000 1.480 174 V CA -0.198 62.115 62.300 0.021 0.000 1.440 174 V CB -0.735 31.129 31.823 0.069 0.000 1.489 174 V HN 0.384 nan 8.190 nan 0.000 0.502 175 K N 1.740 122.021 120.400 -0.199 0.000 2.209 175 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 175 K C 2.019 178.459 176.600 -0.267 0.000 1.048 175 K CA 1.553 57.560 56.287 -0.467 0.000 0.940 175 K CB -0.311 31.889 32.500 -0.501 0.000 0.729 175 K HN 0.507 nan 8.250 nan 0.000 0.451 176 G N 1.750 110.464 108.800 -0.143 0.000 2.422 176 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 176 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 176 G C 0.916 175.766 174.900 -0.084 0.000 1.146 176 G CA 1.003 46.053 45.100 -0.084 0.000 0.769 176 G HN 0.270 nan 8.290 nan 0.000 0.547 177 D N -0.854 119.488 120.400 -0.096 0.000 2.183 177 D HA -0.071 4.568 4.640 -0.001 0.000 0.203 177 D C 1.887 177.945 176.300 -0.404 0.000 0.969 177 D CA 0.461 54.400 54.000 -0.102 0.000 0.842 177 D CB -0.271 40.575 40.800 0.076 0.000 0.957 177 D HN 0.366 nan 8.370 nan 0.000 0.484 178 Y N 1.763 121.571 120.300 -0.820 0.000 2.145 178 Y HA -0.206 4.343 4.550 -0.001 0.000 0.286 178 Y C 2.072 177.744 175.900 -0.380 0.000 1.145 178 Y CA 1.026 58.529 58.100 -0.994 0.000 1.148 178 Y CB -0.541 37.456 38.460 -0.771 0.000 0.981 178 Y HN -0.194 nan 8.280 nan 0.000 0.507 179 V N 1.056 120.709 119.914 -0.434 0.000 2.295 179 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 179 V C 2.378 178.449 176.094 -0.039 0.000 1.049 179 V CA 2.333 64.426 62.300 -0.346 0.000 1.024 179 V CB -0.675 31.052 31.823 -0.159 0.000 0.648 179 V HN 0.318 nan 8.190 nan 0.000 0.447 180 K N 0.168 120.609 120.400 0.068 0.000 2.032 180 K HA -0.164 4.155 4.320 -0.001 0.000 0.209 180 K C 2.447 179.154 176.600 0.179 0.000 1.048 180 K CA 1.869 58.287 56.287 0.218 0.000 0.927 180 K CB -0.365 32.215 32.500 0.133 0.000 0.712 180 K HN 0.398 nan 8.250 nan 0.000 0.441 181 S N 0.472 116.239 115.700 0.111 0.000 2.368 181 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 181 S C 1.420 176.051 174.600 0.052 0.000 1.030 181 S CA 1.209 59.544 58.200 0.224 0.000 0.999 181 S CB -0.366 63.092 63.200 0.430 0.000 0.844 181 S HN 0.470 nan 8.310 nan 0.000 0.459 182 W N 1.329 122.495 121.300 -0.223 0.000 2.325 182 W HA -0.182 4.478 4.660 -0.001 0.000 0.299 182 W C 1.476 177.798 176.519 -0.327 0.000 1.215 182 W CA 1.169 58.311 57.345 -0.338 0.000 1.244 182 W CB -0.668 28.418 29.460 -0.623 0.000 1.140 182 W HN 0.339 nan 8.180 nan 0.000 0.523 183 W N 0.639 121.755 121.300 -0.307 0.000 2.350 183 W HA -0.224 4.435 4.660 -0.001 0.000 0.289 183 W C 2.071 178.291 176.519 -0.498 0.000 1.215 183 W CA 1.553 58.607 57.345 -0.485 0.000 1.236 183 W CB -0.933 28.431 29.460 -0.161 0.000 1.130 183 W HN -0.090 nan 8.180 nan 0.000 0.541 184 N N -0.246 118.271 118.700 -0.305 0.000 2.289 184 N HA -0.137 4.602 4.740 -0.001 0.000 0.184 184 N C 1.409 176.629 175.510 -0.483 0.000 1.016 184 N CA 1.762 54.519 53.050 -0.488 0.000 0.872 184 N CB -0.364 37.453 38.487 -1.117 0.000 0.973 184 N HN 0.097 nan 8.380 nan 0.000 0.433 185 V N -2.708 116.886 119.914 -0.533 0.000 3.444 185 V HA 0.301 4.421 4.120 -0.001 0.000 0.308 185 V C 0.374 176.146 176.094 -0.537 0.000 1.371 185 V CA -0.398 61.647 62.300 -0.425 0.000 1.141 185 V CB -0.501 31.154 31.823 -0.281 0.000 1.037 185 V HN -0.170 nan 8.190 nan 0.000 0.433 186 V N 2.578 122.057 119.914 -0.724 0.000 2.572 186 V HA 0.110 4.229 4.120 -0.001 0.000 0.291 186 V C 0.674 176.347 176.094 -0.700 0.000 1.039 186 V CA 0.233 61.986 62.300 -0.912 0.000 1.055 186 V CB 0.663 31.712 31.823 -1.289 0.000 0.969 186 V HN 0.729 nan 8.190 nan 0.000 0.482 187 N N 3.669 122.043 118.700 -0.543 0.000 2.645 187 N HA 0.132 4.871 4.740 -0.001 0.000 0.233 187 N C 0.500 175.832 175.510 -0.297 0.000 1.058 187 N CA -0.501 52.371 53.050 -0.297 0.000 0.942 187 N CB 0.310 38.716 38.487 -0.134 0.000 1.210 187 N HN 0.750 nan 8.380 nan 0.000 0.512 188 W N 1.771 123.026 121.300 -0.075 0.000 2.468 188 W HA -0.085 4.574 4.660 -0.001 0.000 0.262 188 W C 1.479 177.975 176.519 -0.038 0.000 1.241 188 W CA -0.182 57.121 57.345 -0.069 0.000 1.232 188 W CB 0.259 29.645 29.460 -0.124 0.000 1.124 188 W HN 0.538 nan 8.180 nan 0.000 0.597 189 D N -0.146 120.338 120.400 0.141 0.000 2.117 189 D HA -0.189 4.450 4.640 -0.001 0.000 0.198 189 D C 1.510 177.860 176.300 0.084 0.000 0.982 189 D CA 1.724 55.783 54.000 0.099 0.000 0.828 189 D CB -0.610 40.227 40.800 0.062 0.000 0.967 189 D HN 0.216 nan 8.370 nan 0.000 0.464 190 D N 0.054 120.485 120.400 0.052 0.000 2.117 190 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 190 D C 2.026 178.374 176.300 0.079 0.000 0.982 190 D CA 0.752 54.782 54.000 0.050 0.000 0.828 190 D CB 0.211 41.025 40.800 0.024 0.000 0.967 190 D HN -0.084 nan 8.370 nan 0.000 0.464 191 V N 0.805 120.769 119.914 0.084 0.000 2.343 191 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 191 V C 2.583 178.808 176.094 0.220 0.000 1.051 191 V CA 1.737 64.129 62.300 0.153 0.000 1.036 191 V CB -1.005 30.939 31.823 0.201 0.000 0.654 191 V HN 0.348 nan 8.190 nan 0.000 0.451 192 A N -0.145 122.803 122.820 0.214 0.000 1.933 192 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 192 A C 2.172 179.871 177.584 0.192 0.000 1.175 192 A CA 2.062 54.228 52.037 0.216 0.000 0.628 192 A CB -0.552 18.543 19.000 0.158 0.000 0.814 192 A HN 0.449 nan 8.150 nan 0.000 0.444 193 L N -0.081 121.219 121.223 0.129 0.000 2.017 193 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 193 L C 2.473 179.388 176.870 0.075 0.000 1.073 193 L CA 1.970 56.859 54.840 0.082 0.000 0.745 193 L CB -0.559 41.537 42.059 0.062 0.000 0.894 193 L HN 0.352 nan 8.230 nan 0.000 0.432 194 R N -1.636 118.928 120.500 0.107 0.000 2.096 194 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 194 R C 2.242 178.605 176.300 0.104 0.000 1.127 194 R CA 1.698 57.858 56.100 0.101 0.000 0.968 194 R CB -0.681 29.696 30.300 0.129 0.000 0.861 194 R HN 0.373 nan 8.270 nan 0.000 0.440 195 F N 1.526 121.479 119.950 0.005 0.000 2.186 195 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 195 F C 2.043 177.744 175.800 -0.165 0.000 1.090 195 F CA 1.343 59.307 58.000 -0.060 0.000 1.307 195 F CB -0.169 38.842 39.000 0.018 0.000 1.019 195 F HN -0.160 nan 8.300 nan 0.000 0.489 196 S N -0.119 115.469 115.700 -0.188 0.000 2.423 196 S HA -0.147 4.322 4.470 -0.001 0.000 0.231 196 S C 1.570 176.001 174.600 -0.281 0.000 1.014 196 S CA 1.397 59.427 58.200 -0.284 0.000 0.965 196 S CB -0.363 62.784 63.200 -0.088 0.000 0.785 196 S HN 0.554 nan 8.310 nan 0.000 0.495 197 E N 0.999 121.079 120.200 -0.200 0.000 2.472 197 E HA 0.291 4.640 4.350 -0.001 0.000 0.196 197 E C 0.408 176.897 176.600 -0.184 0.000 1.033 197 E CA -0.193 56.115 56.400 -0.153 0.000 0.886 197 E CB 0.207 29.866 29.700 -0.068 0.000 0.944 197 E HN 0.376 nan 8.360 nan 0.000 0.492 198 A N 2.565 125.203 122.820 -0.303 0.000 2.537 198 A HA 0.006 4.325 4.320 -0.001 0.000 0.260 198 A C 0.602 178.003 177.584 -0.304 0.000 1.082 198 A CA -0.006 51.839 52.037 -0.319 0.000 0.765 198 A CB -0.064 18.573 19.000 -0.604 0.000 1.019 198 A HN 0.207 nan 8.150 nan 0.000 0.507 199 R N 1.854 122.323 120.500 -0.053 0.000 3.146 199 R HA -0.154 4.185 4.340 -0.001 0.000 0.250 199 R C -0.048 176.226 176.300 -0.042 0.000 0.912 199 R CA 0.877 56.993 56.100 0.028 0.000 0.633 199 R CB -2.627 27.787 30.300 0.190 0.000 1.180 199 R HN 1.316 nan 8.270 nan 0.000 0.464 200 V N 0.353 120.233 119.914 -0.056 0.000 5.605 200 V HA -0.156 3.963 4.120 -0.001 0.000 0.135 200 V C 1.156 177.211 176.094 -0.066 0.000 0.768 200 V CA 1.734 63.996 62.300 -0.063 0.000 0.541 200 V CB -1.553 30.251 31.823 -0.031 0.000 0.237 200 V HN 0.771 nan 8.190 nan 0.000 0.328 201 A N 0.000 122.752 122.820 -0.114 0.000 2.254 201 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 201 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 201 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486