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 1bt8_1_B 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 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 0.226 120.081 119.914 -0.098 0.000 2.346 2 V HA 0.080 4.196 4.120 -0.006 0.000 0.244 2 V C 0.918 176.812 176.094 -0.332 0.000 1.037 2 V CA 1.405 63.536 62.300 -0.281 0.000 1.029 2 V CB -0.628 30.900 31.823 -0.491 0.000 0.663 2 V HN 0.474 nan 8.190 nan 0.000 0.454 3 Y N 0.827 121.164 120.300 0.062 0.000 2.352 3 Y HA 0.552 5.098 4.550 -0.007 0.000 0.326 3 Y C 0.558 176.470 175.900 0.020 0.000 1.166 3 Y CA -0.725 57.429 58.100 0.091 0.000 1.182 3 Y CB 1.184 39.711 38.460 0.112 0.000 1.216 3 Y HN 0.135 nan 8.280 nan 0.000 0.474 4 T N 0.624 115.298 114.554 0.200 0.000 2.906 4 T HA 0.431 4.777 4.350 -0.006 0.000 0.295 4 T C -1.228 173.485 174.700 0.022 0.000 1.061 4 T CA -1.012 61.130 62.100 0.070 0.000 1.000 4 T CB 1.523 70.429 68.868 0.064 0.000 1.103 4 T HN 0.595 nan 8.240 nan 0.000 0.486 5 L N 4.240 125.418 121.223 -0.075 0.000 2.325 5 L HA 0.414 4.751 4.340 -0.006 0.000 0.284 5 L C -1.948 174.895 176.870 -0.045 0.000 1.089 5 L CA -1.550 53.188 54.840 -0.171 0.000 0.836 5 L CB 0.418 42.321 42.059 -0.259 0.000 1.184 5 L HN 0.664 nan 8.230 nan 0.000 0.444 6 P HA 0.210 nan 4.420 nan 0.000 0.275 6 P C -0.689 176.694 177.300 0.139 0.000 1.228 6 P CA -0.386 62.785 63.100 0.119 0.000 0.786 6 P CB 1.393 33.228 31.700 0.224 0.000 0.927 7 E N 1.398 121.629 120.200 0.051 0.000 2.318 7 E HA 0.286 4.632 4.350 -0.006 0.000 0.265 7 E C -0.409 176.035 176.600 -0.261 0.000 1.069 7 E CA -0.601 55.766 56.400 -0.055 0.000 0.893 7 E CB 0.333 29.980 29.700 -0.089 0.000 1.076 7 E HN 0.329 nan 8.360 nan 0.000 0.414 8 L N 4.936 125.801 121.223 -0.596 0.000 2.416 8 L HA 0.190 4.527 4.340 -0.006 0.000 0.272 8 L C -1.247 175.239 176.870 -0.640 0.000 1.161 8 L CA -1.227 53.142 54.840 -0.786 0.000 0.845 8 L CB 0.502 41.934 42.059 -1.046 0.000 1.119 8 L HN 0.595 nan 8.230 nan 0.000 0.464 9 P HA -0.043 nan 4.420 nan 0.000 0.242 9 P C -0.926 176.177 177.300 -0.328 0.000 1.197 9 P CA 0.854 63.712 63.100 -0.403 0.000 0.765 9 P CB 0.045 31.601 31.700 -0.239 0.000 0.936 10 Y N -2.761 117.442 120.300 -0.161 0.000 2.705 10 Y HA 0.647 5.192 4.550 -0.008 0.000 0.332 10 Y C -0.638 175.113 175.900 -0.249 0.000 1.221 10 Y CA -2.479 55.529 58.100 -0.154 0.000 1.059 10 Y CB -0.344 38.059 38.460 -0.096 0.000 1.298 10 Y HN -0.361 nan 8.280 nan 0.000 0.459 11 D N -0.333 120.105 120.400 0.064 0.000 2.339 11 D HA 0.131 4.768 4.640 -0.006 0.000 0.245 11 D C 0.413 176.724 176.300 0.018 0.000 1.115 11 D CA -0.015 53.928 54.000 -0.094 0.000 0.917 11 D CB 0.553 41.335 40.800 -0.031 0.000 1.192 11 D HN 0.498 nan 8.370 nan 0.000 0.428 12 Y N 0.900 121.235 120.300 0.059 0.000 2.181 12 Y HA -0.159 4.388 4.550 -0.006 0.000 0.284 12 Y C 2.328 178.281 175.900 0.087 0.000 1.179 12 Y CA 1.174 59.314 58.100 0.067 0.000 1.179 12 Y CB -0.386 38.094 38.460 0.032 0.000 0.973 12 Y HN 0.276 nan 8.280 nan 0.000 0.519 13 S N -0.860 114.963 115.700 0.204 0.000 2.577 13 S HA 0.285 4.751 4.470 -0.006 0.000 0.219 13 S C 1.930 176.572 174.600 0.069 0.000 0.962 13 S CA 0.318 58.596 58.200 0.129 0.000 0.921 13 S CB -0.057 63.206 63.200 0.104 0.000 0.789 13 S HN 0.435 nan 8.310 nan 0.000 0.497 14 A N 1.157 124.004 122.820 0.045 0.000 2.121 14 A HA 0.157 4.474 4.320 -0.006 0.000 0.218 14 A C 1.553 179.090 177.584 -0.079 0.000 1.154 14 A CA 0.817 52.837 52.037 -0.028 0.000 0.679 14 A CB -0.368 18.603 19.000 -0.048 0.000 0.795 14 A HN 0.518 nan 8.150 nan 0.000 0.458 15 L N -0.175 121.010 121.223 -0.063 0.000 2.628 15 L HA 0.143 4.479 4.340 -0.006 0.000 0.229 15 L C 0.121 177.066 176.870 0.125 0.000 1.137 15 L CA -0.275 54.563 54.840 -0.004 0.000 0.909 15 L CB -0.175 41.865 42.059 -0.031 0.000 1.137 15 L HN 0.351 nan 8.230 nan 0.000 0.470 16 E N 2.082 122.323 120.200 0.068 0.000 2.390 16 E HA 0.045 4.391 4.350 -0.006 0.000 0.261 16 E C -1.379 175.161 176.600 -0.100 0.000 1.076 16 E CA -1.274 55.137 56.400 0.017 0.000 0.905 16 E CB 0.683 30.391 29.700 0.013 0.000 0.984 16 E HN 0.004 nan 8.360 nan 0.000 0.427 17 P HA -0.032 nan 4.420 nan 0.000 0.257 17 P C 0.227 177.425 177.300 -0.171 0.000 1.281 17 P CA 0.558 63.520 63.100 -0.230 0.000 0.826 17 P CB 0.174 31.716 31.700 -0.264 0.000 1.237 18 Y N 1.010 121.400 120.300 0.149 0.000 2.200 18 Y HA 0.036 4.582 4.550 -0.006 0.000 0.290 18 Y C 1.667 177.778 175.900 0.350 0.000 1.137 18 Y CA 0.859 59.100 58.100 0.235 0.000 1.163 18 Y CB -0.355 38.195 38.460 0.150 0.000 0.988 18 Y HN -0.116 nan 8.280 nan 0.000 0.518 19 I N 0.192 121.006 120.570 0.406 0.000 2.512 19 I HA 0.197 4.364 4.170 -0.006 0.000 0.287 19 I C -0.395 175.884 176.117 0.269 0.000 1.069 19 I CA -1.003 60.546 61.300 0.415 0.000 1.056 19 I CB 1.748 40.026 38.000 0.465 0.000 1.229 19 I HN -0.109 nan 8.210 nan 0.000 0.429 20 S N 3.379 119.212 115.700 0.223 0.000 2.585 20 S HA 0.218 4.684 4.470 -0.006 0.000 0.273 20 S C 1.302 176.005 174.600 0.172 0.000 1.339 20 S CA -0.054 58.234 58.200 0.148 0.000 1.028 20 S CB 1.514 64.769 63.200 0.093 0.000 0.906 20 S HN 0.855 nan 8.310 nan 0.000 0.528 21 G N 0.790 109.673 108.800 0.138 0.000 2.443 21 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.219 21 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.219 21 G C 1.276 176.238 174.900 0.103 0.000 1.131 21 G CA 0.716 45.909 45.100 0.156 0.000 0.775 21 G HN 0.966 nan 8.290 nan 0.000 0.547 22 E N 0.282 120.531 120.200 0.082 0.000 2.051 22 E HA -0.104 4.242 4.350 -0.006 0.000 0.192 22 E C 2.303 178.954 176.600 0.086 0.000 0.991 22 E CA 0.834 57.265 56.400 0.052 0.000 0.799 22 E CB -0.411 29.318 29.700 0.048 0.000 0.748 22 E HN 0.453 nan 8.360 nan 0.000 0.449 23 I N 0.474 121.133 120.570 0.148 0.000 2.202 23 I HA -0.234 3.932 4.170 -0.006 0.000 0.242 23 I C 2.669 178.971 176.117 0.308 0.000 1.091 23 I CA 0.917 62.346 61.300 0.215 0.000 1.368 23 I CB -0.291 37.865 38.000 0.260 0.000 1.058 23 I HN 0.191 nan 8.210 nan 0.000 0.410 24 M N 0.172 119.964 119.600 0.320 0.000 2.106 24 M HA -0.269 4.207 4.480 -0.006 0.000 0.259 24 M C 2.228 178.643 176.300 0.193 0.000 1.068 24 M CA 1.810 57.327 55.300 0.361 0.000 1.100 24 M CB -1.284 31.537 32.600 0.367 0.000 1.351 24 M HN 0.284 nan 8.290 nan 0.000 0.404 25 E N 0.356 120.501 120.200 -0.091 0.000 2.047 25 E HA -0.137 4.209 4.350 -0.006 0.000 0.191 25 E C 2.163 178.699 176.600 -0.107 0.000 0.987 25 E CA 0.911 57.017 56.400 -0.490 0.000 0.799 25 E CB 0.027 29.386 29.700 -0.568 0.000 0.752 25 E HN 0.450 nan 8.360 nan 0.000 0.449 26 L N -0.350 120.898 121.223 0.042 0.000 2.056 26 L HA -0.156 4.180 4.340 -0.006 0.000 0.207 26 L C 2.603 179.663 176.870 0.316 0.000 1.078 26 L CA 1.442 56.353 54.840 0.120 0.000 0.749 26 L CB -0.549 41.589 42.059 0.131 0.000 0.901 26 L HN 0.342 nan 8.230 nan 0.000 0.433 27 H N -1.484 117.779 119.070 0.321 0.000 2.353 27 H HA -0.226 4.327 4.556 -0.006 0.000 0.300 27 H C 2.412 178.046 175.328 0.511 0.000 1.090 27 H CA 1.679 58.008 56.048 0.468 0.000 1.327 27 H CB 0.275 30.417 29.762 0.633 0.000 1.383 27 H HN 0.342 nan 8.280 nan 0.000 0.508 28 H N 0.070 119.359 119.070 0.365 0.000 2.276 28 H HA -0.098 4.454 4.556 -0.006 0.000 0.307 28 H C 1.553 176.959 175.328 0.130 0.000 1.061 28 H CA 1.328 57.493 56.048 0.195 0.000 1.336 28 H CB 0.131 29.846 29.762 -0.079 0.000 1.396 28 H HN 0.412 nan 8.280 nan 0.000 0.503 29 D N 0.325 120.761 120.400 0.060 0.000 2.144 29 D HA -0.118 4.519 4.640 -0.006 0.000 0.199 29 D C 2.036 178.277 176.300 -0.098 0.000 0.984 29 D CA 1.010 54.977 54.000 -0.056 0.000 0.834 29 D CB 0.262 41.048 40.800 -0.023 0.000 0.955 29 D HN 0.321 nan 8.370 nan 0.000 0.465 30 K N -0.405 119.949 120.400 -0.075 0.000 2.161 30 K HA 0.065 4.381 4.320 -0.006 0.000 0.205 30 K C 2.117 178.538 176.600 -0.299 0.000 1.035 30 K CA 0.452 56.621 56.287 -0.197 0.000 0.970 30 K CB -0.738 31.607 32.500 -0.259 0.000 0.866 30 K HN 0.281 nan 8.250 nan 0.000 0.461 31 H N 0.388 119.370 119.070 -0.148 0.000 2.261 31 H HA -0.088 4.464 4.556 -0.006 0.000 0.301 31 H C 2.250 177.279 175.328 -0.497 0.000 1.067 31 H CA 1.764 57.616 56.048 -0.326 0.000 1.297 31 H CB -0.390 29.254 29.762 -0.197 0.000 1.377 31 H HN 0.421 nan 8.280 nan 0.000 0.492 32 H N 0.760 119.744 119.070 -0.143 0.000 2.352 32 H HA -0.137 4.415 4.556 -0.007 0.000 0.299 32 H C 2.466 177.686 175.328 -0.180 0.000 1.097 32 H CA 1.436 57.435 56.048 -0.082 0.000 1.311 32 H CB 0.282 30.157 29.762 0.188 0.000 1.377 32 H HN 0.083 nan 8.280 nan 0.000 0.504 33 K N 0.408 120.743 120.400 -0.108 0.000 2.103 33 K HA -0.120 4.196 4.320 -0.006 0.000 0.207 33 K C 2.179 178.675 176.600 -0.174 0.000 1.048 33 K CA 1.145 57.325 56.287 -0.179 0.000 0.930 33 K CB -0.219 32.168 32.500 -0.189 0.000 0.716 33 K HN 0.349 nan 8.250 nan 0.000 0.444 34 A N -0.271 122.384 122.820 -0.276 0.000 1.933 34 A HA -0.138 4.178 4.320 -0.006 0.000 0.218 34 A C 1.803 179.276 177.584 -0.185 0.000 1.175 34 A CA 1.371 53.243 52.037 -0.276 0.000 0.628 34 A CB -0.800 17.962 19.000 -0.396 0.000 0.814 34 A HN 0.413 nan 8.150 nan 0.000 0.444 35 Y N -0.308 119.974 120.300 -0.030 0.000 2.242 35 Y HA -0.088 4.458 4.550 -0.007 0.000 0.291 35 Y C 2.543 178.379 175.900 -0.107 0.000 1.137 35 Y CA 0.682 58.742 58.100 -0.066 0.000 1.181 35 Y CB -1.002 37.382 38.460 -0.128 0.000 0.989 35 Y HN 0.088 nan 8.280 nan 0.000 0.527 36 V N 0.158 120.058 119.914 -0.024 0.000 2.307 36 V HA -0.246 3.870 4.120 -0.006 0.000 0.245 36 V C 1.830 177.908 176.094 -0.026 0.000 1.045 36 V CA 2.111 64.320 62.300 -0.152 0.000 1.024 36 V CB -0.526 31.155 31.823 -0.237 0.000 0.651 36 V HN 0.281 nan 8.190 nan 0.000 0.449 37 D N 0.692 121.080 120.400 -0.021 0.000 2.144 37 D HA -0.096 4.540 4.640 -0.006 0.000 0.199 37 D C 2.184 178.512 176.300 0.047 0.000 0.984 37 D CA 1.564 55.569 54.000 0.009 0.000 0.834 37 D CB -0.559 40.232 40.800 -0.016 0.000 0.955 37 D HN 0.468 nan 8.370 nan 0.000 0.465 38 G N 0.604 109.443 108.800 0.065 0.000 2.408 38 G HA2 -0.112 3.844 3.960 -0.006 0.000 0.217 38 G HA3 -0.112 3.844 3.960 -0.006 0.000 0.217 38 G C 1.697 176.664 174.900 0.111 0.000 1.150 38 G CA 0.968 46.134 45.100 0.110 0.000 0.776 38 G HN 0.380 nan 8.290 nan 0.000 0.542 39 A N 1.246 124.112 122.820 0.078 0.000 1.930 39 A HA -0.061 4.256 4.320 -0.006 0.000 0.217 39 A C 2.271 179.974 177.584 0.198 0.000 1.175 39 A CA 1.732 53.803 52.037 0.056 0.000 0.627 39 A CB -0.369 18.507 19.000 -0.207 0.000 0.815 39 A HN 0.333 nan 8.150 nan 0.000 0.443 40 N N -0.328 118.502 118.700 0.217 0.000 2.216 40 N HA -0.089 4.648 4.740 -0.006 0.000 0.183 40 N C 1.661 177.247 175.510 0.127 0.000 1.017 40 N CA 1.831 55.004 53.050 0.206 0.000 0.861 40 N CB -0.683 37.895 38.487 0.152 0.000 0.986 40 N HN 0.449 nan 8.380 nan 0.000 0.428 41 T N 1.056 115.671 114.554 0.101 0.000 2.867 41 T HA -0.001 4.345 4.350 -0.006 0.000 0.268 41 T C 1.956 176.705 174.700 0.083 0.000 1.057 41 T CA 1.103 63.249 62.100 0.076 0.000 1.136 41 T CB -0.164 68.742 68.868 0.064 0.000 0.874 41 T HN 0.308 nan 8.240 nan 0.000 0.466 42 A N 1.218 124.100 122.820 0.104 0.000 1.930 42 A HA 0.058 4.374 4.320 -0.006 0.000 0.217 42 A C 2.258 179.904 177.584 0.103 0.000 1.175 42 A CA 1.045 53.145 52.037 0.104 0.000 0.627 42 A CB -0.712 18.359 19.000 0.118 0.000 0.815 42 A HN 0.468 nan 8.150 nan 0.000 0.443 43 L N -0.562 120.734 121.223 0.122 0.000 2.056 43 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 43 L C 2.038 178.953 176.870 0.074 0.000 1.078 43 L CA 1.358 56.264 54.840 0.110 0.000 0.749 43 L CB -0.690 41.446 42.059 0.129 0.000 0.901 43 L HN 0.278 nan 8.230 nan 0.000 0.433 44 D N 0.118 120.557 120.400 0.065 0.000 2.117 44 D HA -0.173 4.464 4.640 -0.006 0.000 0.197 44 D C 2.173 178.492 176.300 0.031 0.000 0.987 44 D CA 1.124 55.149 54.000 0.041 0.000 0.829 44 D CB -0.023 40.799 40.800 0.036 0.000 0.961 44 D HN 0.032 nan 8.370 nan 0.000 0.460 45 K N 0.198 120.621 120.400 0.038 0.000 2.057 45 K HA 0.041 4.357 4.320 -0.006 0.000 0.206 45 K C 2.141 178.753 176.600 0.019 0.000 1.050 45 K CA 0.406 56.708 56.287 0.025 0.000 0.935 45 K CB -0.360 32.163 32.500 0.037 0.000 0.715 45 K HN 0.133 nan 8.250 nan 0.000 0.439 46 L N -0.428 120.824 121.223 0.049 0.000 2.093 46 L HA -0.122 4.214 4.340 -0.006 0.000 0.208 46 L C 2.261 179.159 176.870 0.048 0.000 1.085 46 L CA 1.152 56.033 54.840 0.069 0.000 0.755 46 L CB -0.448 41.673 42.059 0.102 0.000 0.904 46 L HN 0.176 nan 8.230 nan 0.000 0.435 47 A N -0.230 122.611 122.820 0.036 0.000 1.898 47 A HA -0.242 4.074 4.320 -0.006 0.000 0.216 47 A C 2.260 179.835 177.584 -0.014 0.000 1.181 47 A CA 1.691 53.742 52.037 0.023 0.000 0.620 47 A CB -0.448 18.566 19.000 0.024 0.000 0.819 47 A HN 0.456 nan 8.150 nan 0.000 0.442 48 E N -0.052 120.131 120.200 -0.028 0.000 2.150 48 E HA -0.097 4.249 4.350 -0.006 0.000 0.193 48 E C 2.045 178.571 176.600 -0.123 0.000 0.985 48 E CA 0.917 57.283 56.400 -0.056 0.000 0.814 48 E CB -0.231 29.445 29.700 -0.040 0.000 0.752 48 E HN 0.531 nan 8.360 nan 0.000 0.466 49 A N 1.263 123.983 122.820 -0.167 0.000 1.933 49 A HA -0.154 4.162 4.320 -0.006 0.000 0.218 49 A C 2.158 179.375 177.584 -0.612 0.000 1.175 49 A CA 1.277 53.084 52.037 -0.384 0.000 0.628 49 A CB -0.362 18.427 19.000 -0.351 0.000 0.814 49 A HN 0.169 nan 8.150 nan 0.000 0.444 50 R N -0.460 119.860 120.500 -0.299 0.000 2.075 50 R HA -0.095 4.241 4.340 -0.006 0.000 0.232 50 R C 1.625 177.877 176.300 -0.079 0.000 1.126 50 R CA 1.373 57.411 56.100 -0.104 0.000 0.963 50 R CB -0.426 29.937 30.300 0.105 0.000 0.858 50 R HN 0.441 nan 8.270 nan 0.000 0.435 51 D N 0.835 121.191 120.400 -0.073 0.000 2.123 51 D HA -0.149 4.487 4.640 -0.006 0.000 0.196 51 D C 1.257 177.521 176.300 -0.061 0.000 0.992 51 D CA 1.464 55.437 54.000 -0.045 0.000 0.833 51 D CB 0.004 40.781 40.800 -0.037 0.000 0.954 51 D HN 0.224 nan 8.370 nan 0.000 0.455 52 K N -0.178 120.156 120.400 -0.110 0.000 2.374 52 K HA 0.431 4.747 4.320 -0.006 0.000 0.196 52 K C 0.541 177.069 176.600 -0.121 0.000 1.023 52 K CA 0.435 56.663 56.287 -0.099 0.000 1.103 52 K CB 0.838 33.278 32.500 -0.099 0.000 0.848 52 K HN 0.008 nan 8.250 nan 0.000 0.528 53 A N 2.672 125.386 122.820 -0.176 0.000 2.745 53 A HA -0.186 4.130 4.320 -0.006 0.000 0.296 53 A C -0.427 177.049 177.584 -0.179 0.000 1.500 53 A CA 1.155 53.118 52.037 -0.123 0.000 0.766 53 A CB -1.730 17.299 19.000 0.047 0.000 1.030 53 A HN 0.444 nan 8.150 nan 0.000 0.489 54 D N -1.138 118.999 120.400 -0.438 0.000 2.440 54 D HA 0.615 5.251 4.640 -0.006 0.000 0.252 54 D C -0.156 175.890 176.300 -0.424 0.000 1.180 54 D CA -0.466 53.375 54.000 -0.265 0.000 0.894 54 D CB 0.143 40.849 40.800 -0.157 0.000 1.111 54 D HN 0.162 nan 8.370 nan 0.000 0.544 55 F N 1.320 121.278 119.950 0.013 0.000 2.750 55 F HA 0.316 4.839 4.527 -0.007 0.000 0.297 55 F C 2.089 177.898 175.800 0.014 0.000 1.138 55 F CA -0.604 57.405 58.000 0.014 0.000 1.346 55 F CB 0.955 39.964 39.000 0.014 0.000 0.965 55 F HN 0.480 nan 8.300 nan 0.000 0.514 56 G N 0.403 109.268 108.800 0.107 0.000 2.448 56 G HA2 -0.116 3.841 3.960 -0.006 0.000 0.219 56 G HA3 -0.116 3.841 3.960 -0.006 0.000 0.219 56 G C 1.460 176.400 174.900 0.067 0.000 1.127 56 G CA 0.798 45.945 45.100 0.078 0.000 0.766 56 G HN 0.418 nan 8.290 nan 0.000 0.552 57 A N -0.229 122.628 122.820 0.062 0.000 2.610 57 A HA 0.511 4.827 4.320 -0.006 0.000 0.286 57 A C 1.660 179.291 177.584 0.078 0.000 1.306 57 A CA -0.397 51.673 52.037 0.055 0.000 0.942 57 A CB -0.054 18.967 19.000 0.034 0.000 1.112 57 A HN 0.228 nan 8.150 nan 0.000 0.527 58 I N 0.315 120.953 120.570 0.114 0.000 2.264 58 I HA -0.250 3.916 4.170 -0.006 0.000 0.248 58 I C 1.706 177.875 176.117 0.086 0.000 1.111 58 I CA 1.819 63.197 61.300 0.130 0.000 1.382 58 I CB -0.177 37.917 38.000 0.156 0.000 1.060 58 I HN 0.352 nan 8.210 nan 0.000 0.418 59 N N 0.695 119.435 118.700 0.066 0.000 2.166 59 N HA -0.225 4.511 4.740 -0.006 0.000 0.186 59 N C 1.857 177.398 175.510 0.052 0.000 1.019 59 N CA 1.381 54.461 53.050 0.051 0.000 0.856 59 N CB -0.408 38.102 38.487 0.039 0.000 0.993 59 N HN 0.485 nan 8.380 nan 0.000 0.426 60 K N 0.973 121.404 120.400 0.051 0.000 2.025 60 K HA 0.015 4.332 4.320 -0.006 0.000 0.207 60 K C 1.899 178.538 176.600 0.064 0.000 1.049 60 K CA 0.715 57.031 56.287 0.049 0.000 0.933 60 K CB -0.103 32.421 32.500 0.040 0.000 0.714 60 K HN 0.073 nan 8.250 nan 0.000 0.438 61 L N 0.999 122.265 121.223 0.071 0.000 2.131 61 L HA -0.140 4.197 4.340 -0.006 0.000 0.210 61 L C 2.371 179.295 176.870 0.090 0.000 1.092 61 L CA 0.945 55.835 54.840 0.082 0.000 0.759 61 L CB -0.387 41.724 42.059 0.086 0.000 0.903 61 L HN 0.236 nan 8.230 nan 0.000 0.435 62 E N 0.314 120.564 120.200 0.084 0.000 2.152 62 E HA -0.195 4.151 4.350 -0.006 0.000 0.192 62 E C 2.045 178.696 176.600 0.085 0.000 0.983 62 E CA 0.868 57.315 56.400 0.079 0.000 0.818 62 E CB 0.081 29.820 29.700 0.064 0.000 0.758 62 E HN 0.433 nan 8.360 nan 0.000 0.467 63 K N 0.778 121.231 120.400 0.087 0.000 2.137 63 K HA -0.099 4.217 4.320 -0.006 0.000 0.202 63 K C 1.382 178.078 176.600 0.159 0.000 1.052 63 K CA 1.024 57.375 56.287 0.107 0.000 0.961 63 K CB 0.227 32.772 32.500 0.076 0.000 0.741 63 K HN -0.147 nan 8.250 nan 0.000 0.452 64 D N 1.135 121.619 120.400 0.141 0.000 2.117 64 D HA -0.173 4.463 4.640 -0.006 0.000 0.197 64 D C 1.815 178.232 176.300 0.196 0.000 0.987 64 D CA 0.806 54.916 54.000 0.183 0.000 0.829 64 D CB -0.141 40.740 40.800 0.134 0.000 0.961 64 D HN 0.156 nan 8.370 nan 0.000 0.460 65 L N 0.813 122.119 121.223 0.139 0.000 2.027 65 L HA -0.040 4.296 4.340 -0.006 0.000 0.206 65 L C 2.079 178.997 176.870 0.080 0.000 1.074 65 L CA 1.906 56.809 54.840 0.106 0.000 0.745 65 L CB -0.849 41.268 42.059 0.098 0.000 0.898 65 L HN -0.017 nan 8.230 nan 0.000 0.433 66 A N -1.029 121.849 122.820 0.095 0.000 1.902 66 A HA -0.236 4.080 4.320 -0.006 0.000 0.217 66 A C 2.263 179.901 177.584 0.089 0.000 1.181 66 A CA 1.817 53.894 52.037 0.066 0.000 0.623 66 A CB -1.158 17.886 19.000 0.073 0.000 0.818 66 A HN 0.563 nan 8.150 nan 0.000 0.443 67 F N 1.421 121.404 119.950 0.054 0.000 2.084 67 F HA -0.155 4.369 4.527 -0.006 0.000 0.296 67 F C 2.133 177.976 175.800 0.071 0.000 1.111 67 F CA 2.060 60.126 58.000 0.110 0.000 1.224 67 F CB -0.281 38.818 39.000 0.165 0.000 0.991 67 F HN 0.206 nan 8.300 nan 0.000 0.471 68 N N 0.579 119.294 118.700 0.025 0.000 2.216 68 N HA -0.139 4.597 4.740 -0.006 0.000 0.183 68 N C 1.908 177.299 175.510 -0.197 0.000 1.017 68 N CA 1.331 54.341 53.050 -0.066 0.000 0.861 68 N CB -0.519 38.063 38.487 0.159 0.000 0.986 68 N HN 0.323 nan 8.380 nan 0.000 0.428 69 L N 1.421 122.537 121.223 -0.179 0.000 2.109 69 L HA 0.066 4.403 4.340 -0.006 0.000 0.207 69 L C 2.151 178.849 176.870 -0.287 0.000 1.086 69 L CA 1.276 55.963 54.840 -0.255 0.000 0.760 69 L CB -0.787 41.142 42.059 -0.216 0.000 0.910 69 L HN 0.048 nan 8.230 nan 0.000 0.437 70 A N -0.610 122.025 122.820 -0.309 0.000 1.969 70 A HA -0.001 4.316 4.320 -0.006 0.000 0.218 70 A C 2.302 179.502 177.584 -0.641 0.000 1.169 70 A CA 1.305 53.111 52.037 -0.385 0.000 0.635 70 A CB -1.422 17.410 19.000 -0.280 0.000 0.810 70 A HN 0.511 nan 8.150 nan 0.000 0.445 71 G N -1.327 106.925 108.800 -0.913 0.000 2.408 71 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.217 71 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.217 71 G C 1.564 176.008 174.900 -0.759 0.000 1.150 71 G CA 1.321 45.482 45.100 -1.565 0.000 0.776 71 G HN 0.666 nan 8.290 nan 0.000 0.542 72 H N 0.643 119.409 119.070 -0.507 0.000 2.326 72 H HA 0.005 4.558 4.556 -0.006 0.000 0.301 72 H C 2.561 177.782 175.328 -0.178 0.000 1.081 72 H CA 1.415 57.360 56.048 -0.171 0.000 1.334 72 H CB -0.460 29.235 29.762 -0.111 0.000 1.385 72 H HN 0.109 nan 8.280 nan 0.000 0.504 73 V N 1.270 120.977 119.914 -0.345 0.000 2.295 73 V HA -0.261 3.855 4.120 -0.006 0.000 0.246 73 V C 2.279 178.141 176.094 -0.387 0.000 1.049 73 V CA 1.990 64.072 62.300 -0.363 0.000 1.024 73 V CB -0.529 31.110 31.823 -0.308 0.000 0.648 73 V HN 0.476 nan 8.190 nan 0.000 0.447 74 N N -0.047 118.293 118.700 -0.600 0.000 2.104 74 N HA -0.179 4.557 4.740 -0.006 0.000 0.190 74 N C 1.754 176.791 175.510 -0.788 0.000 1.024 74 N CA 1.820 54.295 53.050 -0.957 0.000 0.853 74 N CB -0.493 36.920 38.487 -1.790 0.000 1.008 74 N HN 0.647 nan 8.380 nan 0.000 0.424 75 H N -0.373 118.335 119.070 -0.604 0.000 2.436 75 H HA 0.197 4.749 4.556 -0.006 0.000 0.294 75 H C 2.066 177.020 175.328 -0.623 0.000 1.048 75 H CA 1.115 56.769 56.048 -0.656 0.000 1.353 75 H CB 0.067 29.279 29.762 -0.916 0.000 1.414 75 H HN 0.099 nan 8.280 nan 0.000 0.536 76 S N -0.212 115.441 115.700 -0.078 0.000 2.382 76 S HA -0.126 4.340 4.470 -0.006 0.000 0.228 76 S C 2.305 176.956 174.600 0.085 0.000 1.027 76 S CA 1.155 59.472 58.200 0.195 0.000 0.991 76 S CB -0.174 63.113 63.200 0.146 0.000 0.823 76 S HN 0.164 nan 8.310 nan 0.000 0.469 77 V N 1.001 120.901 119.914 -0.023 0.000 2.379 77 V HA -0.073 4.044 4.120 -0.006 0.000 0.245 77 V C 1.874 178.034 176.094 0.110 0.000 1.044 77 V CA 1.326 63.647 62.300 0.035 0.000 1.036 77 V CB -0.715 31.102 31.823 -0.010 0.000 0.664 77 V HN 0.443 nan 8.190 nan 0.000 0.453 78 F N 0.371 120.232 119.950 -0.149 0.000 2.095 78 F HA -0.195 4.328 4.527 -0.006 0.000 0.298 78 F C 2.062 177.925 175.800 0.105 0.000 1.104 78 F CA 1.338 59.294 58.000 -0.074 0.000 1.232 78 F CB -0.587 38.256 39.000 -0.261 0.000 0.987 78 F HN 0.202 nan 8.300 nan 0.000 0.475 79 W N 0.611 122.012 121.300 0.170 0.000 2.355 79 W HA -0.180 4.476 4.660 -0.008 0.000 0.309 79 W C 2.399 178.956 176.519 0.064 0.000 1.206 79 W CA 0.942 58.328 57.345 0.068 0.000 1.284 79 W CB -0.517 29.004 29.460 0.102 0.000 1.145 79 W HN -0.142 nan 8.180 nan 0.000 0.502 80 K N 0.279 120.850 120.400 0.285 0.000 2.288 80 K HA -0.049 4.268 4.320 -0.006 0.000 0.201 80 K C 1.153 177.816 176.600 0.105 0.000 1.048 80 K CA 0.909 57.302 56.287 0.176 0.000 0.956 80 K CB -0.436 32.146 32.500 0.137 0.000 0.746 80 K HN 0.328 nan 8.250 nan 0.000 0.461 81 N N 0.153 118.901 118.700 0.080 0.000 2.571 81 N HA 0.002 4.738 4.740 -0.006 0.000 0.189 81 N C -0.013 175.407 175.510 -0.149 0.000 1.154 81 N CA 0.307 53.348 53.050 -0.016 0.000 0.907 81 N CB 0.174 38.717 38.487 0.093 0.000 0.977 81 N HN 0.094 nan 8.380 nan 0.000 0.449 82 M N 0.093 119.658 119.600 -0.058 0.000 2.602 82 M HA 0.650 5.127 4.480 -0.006 0.000 0.312 82 M C -1.148 175.123 176.300 -0.048 0.000 1.181 82 M CA -0.715 54.495 55.300 -0.150 0.000 0.910 82 M CB 2.656 35.164 32.600 -0.152 0.000 1.723 82 M HN -0.191 nan 8.290 nan 0.000 0.459 83 A N 1.797 124.491 122.820 -0.210 0.000 2.605 83 A HA 0.807 5.123 4.320 -0.006 0.000 0.294 83 A C -3.033 174.408 177.584 -0.239 0.000 1.062 83 A CA -1.383 50.543 52.037 -0.184 0.000 0.682 83 A CB 1.118 20.084 19.000 -0.058 0.000 1.278 83 A HN 0.455 nan 8.150 nan 0.000 0.410 84 P HA 0.033 nan 4.420 nan 0.000 0.265 84 P C -0.407 176.847 177.300 -0.076 0.000 1.187 84 P CA 0.189 63.210 63.100 -0.132 0.000 0.766 84 P CB 0.405 32.056 31.700 -0.082 0.000 0.820 85 K N 2.254 122.637 120.400 -0.029 0.000 2.489 85 K HA 0.156 4.472 4.320 -0.006 0.000 0.278 85 K C 1.291 177.889 176.600 -0.002 0.000 1.000 85 K CA 1.149 57.423 56.287 -0.022 0.000 1.012 85 K CB -0.575 31.957 32.500 0.054 0.000 0.903 85 K HN 0.762 nan 8.250 nan 0.000 0.485 86 G N 1.985 110.778 108.800 -0.011 0.000 2.241 86 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.244 86 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.244 86 G C 0.946 175.844 174.900 -0.003 0.000 0.998 86 G CA 0.445 45.546 45.100 0.001 0.000 0.621 86 G HN 0.607 nan 8.290 nan 0.000 0.519 87 S N 0.249 115.941 115.700 -0.013 0.000 2.428 87 S HA 0.539 5.005 4.470 -0.006 0.000 0.230 87 S C 1.146 175.745 174.600 -0.002 0.000 1.014 87 S CA 1.539 59.735 58.200 -0.007 0.000 0.957 87 S CB 0.118 63.310 63.200 -0.014 0.000 0.784 87 S HN 1.719 nan 8.310 nan 0.000 0.499 88 A N 1.222 124.039 122.820 -0.005 0.000 2.479 88 A HA 0.754 5.071 4.320 -0.006 0.000 0.296 88 A C -2.975 174.634 177.584 0.042 0.000 1.121 88 A CA -1.938 50.111 52.037 0.019 0.000 0.743 88 A CB 0.318 19.322 19.000 0.007 0.000 1.323 88 A HN 0.032 nan 8.150 nan 0.000 0.415 89 P HA 0.166 nan 4.420 nan 0.000 0.269 89 P C 0.341 177.702 177.300 0.103 0.000 1.215 89 P CA -0.131 62.995 63.100 0.043 0.000 0.780 89 P CB 0.620 32.320 31.700 -0.001 0.000 0.898 90 E N 1.316 121.526 120.200 0.017 0.000 2.152 90 E HA -0.071 4.276 4.350 -0.006 0.000 0.192 90 E C 0.331 176.897 176.600 -0.056 0.000 0.983 90 E CA 1.281 57.704 56.400 0.038 0.000 0.818 90 E CB 0.106 29.799 29.700 -0.012 0.000 0.758 90 E HN 0.485 nan 8.360 nan 0.000 0.467 91 R N 0.117 120.394 120.500 -0.371 0.000 2.837 91 R HA 0.429 4.765 4.340 -0.006 0.000 0.271 91 R C -2.649 173.037 176.300 -1.024 0.000 0.993 91 R CA -2.073 53.420 56.100 -1.011 0.000 0.931 91 R CB 1.278 31.004 30.300 -0.957 0.000 1.206 91 R HN -0.151 nan 8.270 nan 0.000 0.474 92 P HA 0.077 nan 4.420 nan 0.000 0.269 92 P C -0.576 176.420 177.300 -0.507 0.000 1.215 92 P CA -0.019 62.555 63.100 -0.876 0.000 0.780 92 P CB 0.940 32.061 31.700 -0.965 0.000 0.898 93 T N 0.078 114.466 114.554 -0.277 0.000 2.812 93 T HA 0.407 4.753 4.350 -0.006 0.000 0.294 93 T C -0.828 173.819 174.700 -0.088 0.000 1.159 93 T CA -0.319 61.673 62.100 -0.179 0.000 1.008 93 T CB 0.544 69.325 68.868 -0.145 0.000 1.289 93 T HN 0.529 nan 8.240 nan 0.000 0.514 94 D N 0.566 120.930 120.400 -0.060 0.000 3.798 94 D HA -0.190 4.447 4.640 -0.006 0.000 0.150 94 D C 1.279 177.591 176.300 0.021 0.000 0.953 94 D CA 1.650 55.641 54.000 -0.014 0.000 1.089 94 D CB -0.932 39.869 40.800 0.003 0.000 0.535 94 D HN 0.802 nan 8.370 nan 0.000 0.563 95 E N 0.180 120.426 120.200 0.077 0.000 2.033 95 E HA -0.184 4.162 4.350 -0.006 0.000 0.199 95 E C 2.192 178.929 176.600 0.228 0.000 1.011 95 E CA 1.464 57.972 56.400 0.180 0.000 0.815 95 E CB -0.194 29.642 29.700 0.226 0.000 0.755 95 E HN 0.303 nan 8.360 nan 0.000 0.451 96 L N 0.922 122.236 121.223 0.153 0.000 2.017 96 L HA -0.069 4.267 4.340 -0.006 0.000 0.208 96 L C 2.244 179.027 176.870 -0.145 0.000 1.073 96 L CA 2.289 57.063 54.840 -0.110 0.000 0.745 96 L CB -0.990 41.029 42.059 -0.067 0.000 0.894 96 L HN 0.166 nan 8.230 nan 0.000 0.432 97 G N -1.214 107.506 108.800 -0.132 0.000 2.440 97 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.218 97 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.218 97 G C 1.592 176.438 174.900 -0.090 0.000 1.154 97 G CA 0.880 45.876 45.100 -0.172 0.000 0.767 97 G HN 0.640 nan 8.290 nan 0.000 0.552 98 A N 1.126 123.920 122.820 -0.043 0.000 1.898 98 A HA 0.315 4.631 4.320 -0.006 0.000 0.216 98 A C 2.827 180.398 177.584 -0.023 0.000 1.181 98 A CA 2.182 54.206 52.037 -0.023 0.000 0.620 98 A CB -0.797 18.207 19.000 0.006 0.000 0.819 98 A HN 0.777 nan 8.150 nan 0.000 0.442 99 A N 0.002 122.837 122.820 0.024 0.000 1.902 99 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 99 A C 2.117 179.762 177.584 0.102 0.000 1.181 99 A CA 1.535 53.614 52.037 0.070 0.000 0.623 99 A CB -0.619 18.484 19.000 0.171 0.000 0.818 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 I N -0.148 120.488 120.570 0.111 0.000 2.226 100 I HA -0.234 3.932 4.170 -0.006 0.000 0.245 100 I C 1.709 177.969 176.117 0.239 0.000 1.100 100 I CA 1.473 62.932 61.300 0.266 0.000 1.374 100 I CB -0.448 37.626 38.000 0.123 0.000 1.057 100 I HN 0.248 nan 8.210 nan 0.000 0.413 101 D N 0.380 120.826 120.400 0.077 0.000 2.178 101 D HA -0.202 4.434 4.640 -0.006 0.000 0.202 101 D C 1.996 178.285 176.300 -0.020 0.000 0.974 101 D CA 1.028 55.052 54.000 0.039 0.000 0.841 101 D CB -0.086 40.707 40.800 -0.011 0.000 0.953 101 D HN 0.454 nan 8.370 nan 0.000 0.478 102 E N -0.557 119.559 120.200 -0.140 0.000 2.046 102 E HA -0.123 4.224 4.350 -0.006 0.000 0.190 102 E C 1.373 177.751 176.600 -0.370 0.000 0.982 102 E CA 0.687 56.880 56.400 -0.344 0.000 0.800 102 E CB 0.010 29.328 29.700 -0.637 0.000 0.756 102 E HN 0.149 nan 8.360 nan 0.000 0.449 103 F N -1.166 118.776 119.950 -0.013 0.000 2.743 103 F HA 0.149 4.673 4.527 -0.006 0.000 0.297 103 F C 1.118 176.626 175.800 -0.486 0.000 1.131 103 F CA 0.393 58.250 58.000 -0.238 0.000 1.426 103 F CB 0.249 39.069 39.000 -0.300 0.000 1.116 103 F HN 0.044 nan 8.300 nan 0.000 0.583 104 F N -1.705 118.337 119.950 0.153 0.000 2.834 104 F HA 0.448 4.971 4.527 -0.008 0.000 0.332 104 F C 1.900 177.726 175.800 0.044 0.000 1.056 104 F CA 0.440 58.501 58.000 0.100 0.000 1.178 104 F CB 0.486 39.544 39.000 0.098 0.000 1.037 104 F HN -0.025 nan 8.300 nan 0.000 0.580 105 G N 0.486 109.383 108.800 0.163 0.000 2.399 105 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.216 105 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.216 105 G C 0.287 175.230 174.900 0.072 0.000 1.096 105 G CA 0.163 45.313 45.100 0.084 0.000 0.650 105 G HN 0.795 nan 8.290 nan 0.000 0.512 106 S N -1.355 114.405 115.700 0.100 0.000 2.611 106 S HA 0.628 5.094 4.470 -0.006 0.000 0.268 106 S C 0.280 174.923 174.600 0.072 0.000 1.156 106 S CA 0.359 58.599 58.200 0.066 0.000 0.817 106 S CB 1.060 64.276 63.200 0.027 0.000 1.122 106 S HN 1.312 nan 8.310 nan 0.000 0.466 107 F N 1.678 121.557 119.950 -0.118 0.000 2.146 107 F HA 0.040 4.566 4.527 -0.001 0.000 0.298 107 F C 1.705 177.373 175.800 -0.219 0.000 1.096 107 F CA 1.949 59.826 58.000 -0.205 0.000 1.275 107 F CB -0.564 38.276 39.000 -0.266 0.000 1.008 107 F HN 0.682 nan 8.300 nan 0.000 0.480 108 D N 0.112 120.325 120.400 -0.312 0.000 2.144 108 D HA -0.172 4.464 4.640 -0.006 0.000 0.199 108 D C 1.794 177.909 176.300 -0.308 0.000 0.984 108 D CA 1.114 54.872 54.000 -0.403 0.000 0.834 108 D CB -0.419 40.257 40.800 -0.206 0.000 0.955 108 D HN 0.306 nan 8.370 nan 0.000 0.465 109 N N 0.399 119.003 118.700 -0.160 0.000 2.188 109 N HA -0.100 4.637 4.740 -0.006 0.000 0.184 109 N C 1.694 177.149 175.510 -0.092 0.000 1.018 109 N CA 0.420 53.433 53.050 -0.062 0.000 0.858 109 N CB -0.326 38.192 38.487 0.052 0.000 0.989 109 N HN 0.164 nan 8.380 nan 0.000 0.426 110 M N 1.036 120.494 119.600 -0.237 0.000 2.175 110 M HA -0.076 4.400 4.480 -0.006 0.000 0.264 110 M C 1.795 177.881 176.300 -0.357 0.000 1.063 110 M CA 1.433 56.409 55.300 -0.541 0.000 1.119 110 M CB -0.327 31.794 32.600 -0.798 0.000 1.377 110 M HN 0.036 nan 8.290 nan 0.000 0.415 111 K N 0.010 120.106 120.400 -0.507 0.000 2.057 111 K HA -0.096 4.221 4.320 -0.006 0.000 0.206 111 K C 1.846 178.343 176.600 -0.173 0.000 1.050 111 K CA 1.449 57.390 56.287 -0.576 0.000 0.935 111 K CB -0.118 31.699 32.500 -1.138 0.000 0.715 111 K HN 0.350 nan 8.250 nan 0.000 0.439 112 A N 1.080 123.800 122.820 -0.167 0.000 1.898 112 A HA -0.218 4.098 4.320 -0.006 0.000 0.216 112 A C 2.084 179.696 177.584 0.047 0.000 1.181 112 A CA 1.620 53.630 52.037 -0.045 0.000 0.620 112 A CB -0.584 18.381 19.000 -0.058 0.000 0.819 112 A HN 0.558 nan 8.150 nan 0.000 0.442 113 Q N -1.882 117.955 119.800 0.061 0.000 2.119 113 Q HA -0.144 4.192 4.340 -0.006 0.000 0.201 113 Q C 1.829 177.916 176.000 0.145 0.000 0.972 113 Q CA 1.578 57.447 55.803 0.110 0.000 0.847 113 Q CB -0.238 28.602 28.738 0.169 0.000 0.903 113 Q HN 0.642 nan 8.270 nan 0.000 0.433 114 F N 0.590 120.569 119.950 0.047 0.000 2.146 114 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 114 F C 2.106 177.974 175.800 0.112 0.000 1.096 114 F CA 1.845 59.909 58.000 0.107 0.000 1.275 114 F CB -0.318 38.832 39.000 0.249 0.000 1.008 114 F HN 0.028 nan 8.300 nan 0.000 0.480 115 T N 0.337 115.133 114.554 0.403 0.000 2.746 115 T HA -0.160 4.186 4.350 -0.006 0.000 0.267 115 T C 2.210 176.945 174.700 0.059 0.000 1.039 115 T CA 1.323 63.583 62.100 0.268 0.000 1.142 115 T CB -0.785 68.261 68.868 0.297 0.000 0.866 115 T HN 0.350 nan 8.240 nan 0.000 0.444 116 A N 1.439 124.287 122.820 0.046 0.000 1.902 116 A HA 0.136 4.452 4.320 -0.006 0.000 0.217 116 A C 2.620 180.180 177.584 -0.040 0.000 1.181 116 A CA 1.844 53.884 52.037 0.005 0.000 0.623 116 A CB -1.047 17.965 19.000 0.020 0.000 0.818 116 A HN 0.510 nan 8.150 nan 0.000 0.443 117 A N -0.364 122.410 122.820 -0.077 0.000 1.930 117 A HA 0.236 4.552 4.320 -0.006 0.000 0.217 117 A C 2.450 179.918 177.584 -0.193 0.000 1.175 117 A CA 1.848 53.806 52.037 -0.131 0.000 0.627 117 A CB -0.828 18.061 19.000 -0.185 0.000 0.815 117 A HN 0.971 nan 8.150 nan 0.000 0.443 118 A N -0.237 122.422 122.820 -0.267 0.000 1.898 118 A HA -0.061 4.255 4.320 -0.006 0.000 0.216 118 A C 2.395 179.865 177.584 -0.189 0.000 1.181 118 A CA 2.324 54.185 52.037 -0.293 0.000 0.620 118 A CB -1.194 17.590 19.000 -0.361 0.000 0.819 118 A HN 0.723 nan 8.150 nan 0.000 0.442 119 T N -3.486 110.987 114.554 -0.136 0.000 3.067 119 T HA 0.170 4.517 4.350 -0.006 0.000 0.261 119 T C 1.561 176.214 174.700 -0.077 0.000 1.110 119 T CA 1.133 63.167 62.100 -0.110 0.000 1.113 119 T CB -0.181 68.636 68.868 -0.084 0.000 0.917 119 T HN 0.365 nan 8.240 nan 0.000 0.499 120 G N 1.147 109.909 108.800 -0.063 0.000 2.985 120 G HA2 0.311 4.267 3.960 -0.006 0.000 0.209 120 G HA3 0.311 4.267 3.960 -0.006 0.000 0.209 120 G C 0.467 175.344 174.900 -0.039 0.000 1.165 120 G CA -0.556 44.520 45.100 -0.041 0.000 0.776 120 G HN 0.574 nan 8.290 nan 0.000 0.541 121 I N 1.038 121.579 120.570 -0.049 0.000 2.668 121 I HA -0.005 4.162 4.170 -0.006 0.000 0.285 121 I C 0.208 176.274 176.117 -0.085 0.000 1.168 121 I CA 0.353 61.627 61.300 -0.045 0.000 1.424 121 I CB 0.767 38.742 38.000 -0.042 0.000 1.377 121 I HN 0.100 nan 8.210 nan 0.000 0.560 122 Q N 5.925 125.648 119.800 -0.127 0.000 2.673 122 Q HA 0.489 4.825 4.340 -0.006 0.000 0.224 122 Q C 0.426 176.300 176.000 -0.211 0.000 1.226 122 Q CA -0.271 55.440 55.803 -0.154 0.000 1.019 122 Q CB 0.994 29.637 28.738 -0.159 0.000 1.312 122 Q HN 0.968 nan 8.270 nan 0.000 0.566 123 G N 0.486 109.173 108.800 -0.190 0.000 2.352 123 G HA2 -0.156 3.801 3.960 -0.006 0.000 0.324 123 G HA3 -0.156 3.801 3.960 -0.006 0.000 0.324 123 G C -0.704 174.012 174.900 -0.307 0.000 1.249 123 G CA -1.048 43.904 45.100 -0.246 0.000 1.053 123 G HN 0.352 nan 8.290 nan 0.000 0.492 124 S N -0.146 115.261 115.700 -0.488 0.000 2.585 124 S HA 0.735 5.201 4.470 -0.006 0.000 0.273 124 S C 0.791 175.123 174.600 -0.446 0.000 1.339 124 S CA 0.987 58.692 58.200 -0.826 0.000 1.028 124 S CB 1.045 63.156 63.200 -1.816 0.000 0.906 124 S HN 2.180 nan 8.310 nan 0.000 0.528 125 G N 0.351 108.979 108.800 -0.286 0.000 2.321 125 G HA2 0.462 4.418 3.960 -0.006 0.000 0.296 125 G HA3 0.462 4.418 3.960 -0.006 0.000 0.296 125 G C -2.595 172.387 174.900 0.138 0.000 1.287 125 G CA -0.918 44.302 45.100 0.199 0.000 0.846 125 G HN 0.555 nan 8.290 nan 0.000 0.508 126 W N -0.488 120.844 121.300 0.054 0.000 3.033 126 W HA 0.764 5.420 4.660 -0.007 0.000 0.336 126 W C 0.051 176.323 176.519 -0.411 0.000 1.173 126 W CA -0.424 56.810 57.345 -0.185 0.000 1.185 126 W CB 2.352 31.678 29.460 -0.224 0.000 1.425 126 W HN 0.949 nan 8.180 nan 0.000 0.536 127 A N 1.726 124.355 122.820 -0.319 0.000 2.304 127 A HA 0.780 5.096 4.320 -0.006 0.000 0.323 127 A C -0.688 176.555 177.584 -0.569 0.000 1.195 127 A CA -0.485 51.157 52.037 -0.659 0.000 0.826 127 A CB 1.448 19.776 19.000 -1.118 0.000 1.184 127 A HN 0.423 nan 8.150 nan 0.000 0.496 128 S N 1.207 116.606 115.700 -0.503 0.000 2.540 128 S HA 0.622 5.088 4.470 -0.006 0.000 0.275 128 S C -1.694 172.989 174.600 0.139 0.000 1.123 128 S CA -0.444 57.650 58.200 -0.177 0.000 0.907 128 S CB 1.147 63.961 63.200 -0.644 0.000 1.081 128 S HN 0.958 nan 8.310 nan 0.000 0.476 129 L N 5.863 127.289 121.223 0.339 0.000 2.294 129 L HA 0.760 5.096 4.340 -0.006 0.000 0.283 129 L C -0.620 176.418 176.870 0.280 0.000 1.015 129 L CA -0.342 54.710 54.840 0.354 0.000 0.831 129 L CB 1.102 43.382 42.059 0.369 0.000 1.217 129 L HN 0.557 nan 8.230 nan 0.000 0.420 130 V N 1.850 121.922 119.914 0.263 0.000 3.046 130 V HA 0.597 4.714 4.120 -0.006 0.000 0.316 130 V C -1.039 175.237 176.094 0.303 0.000 1.104 130 V CA -0.913 61.546 62.300 0.266 0.000 1.006 130 V CB 1.939 33.893 31.823 0.218 0.000 1.058 130 V HN 0.878 nan 8.190 nan 0.000 0.440 131 W N 3.101 124.485 121.300 0.139 0.000 2.335 131 W HA 0.474 5.133 4.660 -0.002 0.000 0.307 131 W C -1.022 175.532 176.519 0.060 0.000 1.117 131 W CA -0.158 57.260 57.345 0.121 0.000 1.228 131 W CB 1.638 31.204 29.460 0.177 0.000 1.240 131 W HN 0.912 nan 8.180 nan 0.000 0.468 132 D N 8.798 128.811 120.400 -0.645 0.000 2.411 132 D HA 0.157 4.793 4.640 -0.006 0.000 0.225 132 D C -1.223 174.582 176.300 -0.826 0.000 1.156 132 D CA -2.384 51.287 54.000 -0.548 0.000 0.874 132 D CB 1.601 42.133 40.800 -0.445 0.000 1.034 132 D HN 0.156 nan 8.370 nan 0.000 0.502 133 P HA -0.114 nan 4.420 nan 0.000 0.226 133 P C 1.296 178.524 177.300 -0.119 0.000 1.153 133 P CA 0.152 63.162 63.100 -0.151 0.000 0.777 133 P CB 0.572 32.326 31.700 0.090 0.000 0.794 134 L N 0.336 121.464 121.223 -0.159 0.000 2.102 134 L HA 0.282 4.618 4.340 -0.006 0.000 0.202 134 L C 2.393 179.181 176.870 -0.138 0.000 1.076 134 L CA 2.108 56.883 54.840 -0.107 0.000 0.761 134 L CB -1.464 40.543 42.059 -0.088 0.000 0.921 134 L HN -0.070 nan 8.230 nan 0.000 0.444 135 G N -1.558 107.109 108.800 -0.223 0.000 2.777 135 G HA2 -0.055 3.901 3.960 -0.006 0.000 0.211 135 G HA3 -0.055 3.901 3.960 -0.006 0.000 0.211 135 G C 0.369 175.089 174.900 -0.300 0.000 1.149 135 G CA -0.085 44.880 45.100 -0.225 0.000 0.785 135 G HN 0.393 nan 8.290 nan 0.000 0.536 136 K N -0.054 120.068 120.400 -0.463 0.000 3.653 136 K HA -0.211 4.105 4.320 -0.006 0.000 0.275 136 K C 0.118 176.241 176.600 -0.794 0.000 0.962 136 K CA 0.914 56.850 56.287 -0.584 0.000 0.773 136 K CB -1.310 31.180 32.500 -0.016 0.000 1.463 136 K HN 0.808 nan 8.250 nan 0.000 0.450 137 R N -0.957 118.734 120.500 -1.350 0.000 2.766 137 R HA 0.624 4.960 4.340 -0.006 0.000 0.270 137 R C -0.945 174.716 176.300 -1.065 0.000 1.035 137 R CA -1.206 53.990 56.100 -1.507 0.000 0.911 137 R CB 1.094 30.582 30.300 -1.354 0.000 1.243 137 R HN 0.063 nan 8.270 nan 0.000 0.460 138 I N 1.895 121.963 120.570 -0.836 0.000 2.321 138 I HA 0.351 4.517 4.170 -0.006 0.000 0.291 138 I C -0.634 175.430 176.117 -0.088 0.000 0.998 138 I CA -0.917 60.336 61.300 -0.079 0.000 1.227 138 I CB 1.419 39.629 38.000 0.348 0.000 1.368 138 I HN 0.482 nan 8.210 nan 0.000 0.466 139 N N 3.327 122.051 118.700 0.040 0.000 2.457 139 N HA 0.521 5.257 4.740 -0.006 0.000 0.290 139 N C -0.619 175.062 175.510 0.285 0.000 1.232 139 N CA -0.503 52.605 53.050 0.097 0.000 0.852 139 N CB 2.218 40.692 38.487 -0.021 0.000 1.313 139 N HN 0.549 nan 8.380 nan 0.000 0.522 140 T N -1.363 113.363 114.554 0.287 0.000 2.797 140 T HA 0.750 5.096 4.350 -0.006 0.000 0.279 140 T C -0.231 174.527 174.700 0.097 0.000 0.991 140 T CA -0.681 61.560 62.100 0.235 0.000 0.979 140 T CB 0.546 69.577 68.868 0.271 0.000 0.943 140 T HN 0.226 nan 8.240 nan 0.000 0.444 141 L N 1.871 123.103 121.223 0.016 0.000 2.333 141 L HA 0.587 4.924 4.340 -0.006 0.000 0.263 141 L C -0.184 176.606 176.870 -0.132 0.000 1.014 141 L CA -1.024 53.819 54.840 0.006 0.000 0.820 141 L CB 2.559 44.723 42.059 0.175 0.000 1.352 141 L HN 0.690 nan 8.230 nan 0.000 0.421 142 Q N 1.804 121.583 119.800 -0.034 0.000 2.454 142 Q HA 0.385 4.721 4.340 -0.006 0.000 0.255 142 Q C -1.500 174.566 176.000 0.110 0.000 1.034 142 Q CA -0.690 55.091 55.803 -0.036 0.000 0.736 142 Q CB 0.790 29.535 28.738 0.012 0.000 1.210 142 Q HN 0.318 nan 8.270 nan 0.000 0.500 143 F N 2.321 122.267 119.950 -0.007 0.000 2.471 143 F HA 0.208 4.731 4.527 -0.006 0.000 0.353 143 F C -0.013 175.909 175.800 0.204 0.000 1.113 143 F CA -0.541 57.467 58.000 0.013 0.000 1.262 143 F CB 0.156 39.217 39.000 0.101 0.000 1.146 143 F HN 0.383 nan 8.300 nan 0.000 0.578 144 Y N 2.472 122.937 120.300 0.275 0.000 2.328 144 Y HA 0.269 4.815 4.550 -0.006 0.000 0.337 144 Y C 0.895 176.922 175.900 0.212 0.000 1.008 144 Y CA -1.255 56.939 58.100 0.156 0.000 1.129 144 Y CB 0.249 38.753 38.460 0.074 0.000 1.185 144 Y HN 0.661 nan 8.280 nan 0.000 0.476 145 D N 0.554 121.149 120.400 0.325 0.000 4.100 145 D HA -0.337 4.299 4.640 -0.006 0.000 0.138 145 D C 0.793 177.533 176.300 0.732 0.000 0.819 145 D CA 2.151 56.378 54.000 0.377 0.000 1.117 145 D CB -0.608 40.411 40.800 0.365 0.000 0.537 145 D HN 0.899 nan 8.370 nan 0.000 0.539 146 H N -0.277 119.146 119.070 0.588 0.000 2.926 146 H HA 0.141 4.693 4.556 -0.006 0.000 0.249 146 H C 1.168 176.459 175.328 -0.061 0.000 0.963 146 H CA 0.547 56.723 56.048 0.213 0.000 1.158 146 H CB 0.699 30.377 29.762 -0.139 0.000 1.445 146 H HN 0.197 nan 8.280 nan 0.000 0.452 147 Q N 1.216 121.102 119.800 0.143 0.000 2.157 147 Q HA 0.216 4.553 4.340 -0.006 0.000 0.229 147 Q C -0.992 174.965 176.000 -0.071 0.000 0.827 147 Q CA -0.138 55.641 55.803 -0.040 0.000 1.055 147 Q CB -0.104 28.655 28.738 0.035 0.000 1.157 147 Q HN 0.402 nan 8.270 nan 0.000 0.482 148 N N 1.117 119.794 118.700 -0.039 0.000 2.328 148 N HA 0.326 5.062 4.740 -0.006 0.000 0.299 148 N C -0.773 174.600 175.510 -0.229 0.000 1.179 148 N CA -0.773 52.242 53.050 -0.060 0.000 0.793 148 N CB 1.003 39.563 38.487 0.122 0.000 1.366 148 N HN 0.161 nan 8.380 nan 0.000 0.493 149 N N 0.402 118.935 118.700 -0.278 0.000 2.780 149 N HA -0.159 4.577 4.740 -0.006 0.000 0.247 149 N C -1.687 173.693 175.510 -0.217 0.000 1.076 149 N CA 0.240 53.068 53.050 -0.369 0.000 0.688 149 N CB -0.809 37.140 38.487 -0.896 0.000 0.957 149 N HN 0.530 nan 8.380 nan 0.000 0.551 150 L N -2.416 118.676 121.223 -0.218 0.000 2.505 150 L HA 0.819 5.156 4.340 -0.006 0.000 0.259 150 L C -2.767 174.019 176.870 -0.140 0.000 0.952 150 L CA -1.395 53.336 54.840 -0.181 0.000 0.840 150 L CB 1.536 43.336 42.059 -0.431 0.000 1.358 150 L HN -0.248 nan 8.230 nan 0.000 0.409 151 P HA 0.513 nan 4.420 nan 0.000 0.277 151 P C -0.644 176.614 177.300 -0.070 0.000 1.240 151 P CA -0.312 62.748 63.100 -0.067 0.000 0.798 151 P CB 1.193 32.864 31.700 -0.049 0.000 0.979 152 A N 1.225 124.010 122.820 -0.059 0.000 2.425 152 A HA 0.497 4.813 4.320 -0.006 0.000 0.249 152 A C 1.294 178.860 177.584 -0.030 0.000 1.084 152 A CA 0.457 52.465 52.037 -0.050 0.000 0.781 152 A CB -0.818 18.159 19.000 -0.039 0.000 1.019 152 A HN 0.912 nan 8.150 nan 0.000 0.490 153 G N 1.108 109.897 108.800 -0.018 0.000 2.175 153 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.244 153 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.244 153 G C 0.427 175.344 174.900 0.029 0.000 0.982 153 G CA 0.282 45.387 45.100 0.008 0.000 0.641 153 G HN 1.146 nan 8.290 nan 0.000 0.527 154 S N 0.415 116.126 115.700 0.018 0.000 2.531 154 S HA 0.534 5.000 4.470 -0.006 0.000 0.279 154 S C 0.561 175.222 174.600 0.101 0.000 1.305 154 S CA 0.051 58.287 58.200 0.059 0.000 1.058 154 S CB 0.824 64.059 63.200 0.059 0.000 0.899 154 S HN 0.373 nan 8.310 nan 0.000 0.493 155 I N 6.070 126.743 120.570 0.172 0.000 2.328 155 I HA 0.273 4.439 4.170 -0.006 0.000 0.287 155 I C -2.086 174.158 176.117 0.211 0.000 1.012 155 I CA -2.524 58.889 61.300 0.187 0.000 1.195 155 I CB 1.416 39.562 38.000 0.243 0.000 1.350 155 I HN 0.323 nan 8.210 nan 0.000 0.464 156 P HA 0.096 nan 4.420 nan 0.000 0.271 156 P C 0.109 177.511 177.300 0.171 0.000 1.226 156 P CA 0.098 63.294 63.100 0.160 0.000 0.765 156 P CB 1.498 33.255 31.700 0.095 0.000 0.835 157 L N 2.562 123.910 121.223 0.207 0.000 2.433 157 L HA 0.274 4.610 4.340 -0.006 0.000 0.200 157 L C 0.818 177.798 176.870 0.183 0.000 1.059 157 L CA 0.472 55.442 54.840 0.217 0.000 0.835 157 L CB -0.017 42.207 42.059 0.275 0.000 1.076 157 L HN 0.272 nan 8.230 nan 0.000 0.481 158 L N 0.291 121.635 121.223 0.202 0.000 2.470 158 L HA 0.442 4.778 4.340 -0.006 0.000 0.268 158 L C -1.396 175.649 176.870 0.292 0.000 0.964 158 L CA -0.036 54.922 54.840 0.195 0.000 0.839 158 L CB 1.902 44.029 42.059 0.114 0.000 1.276 158 L HN 0.053 nan 8.230 nan 0.000 0.403 159 Q N 4.048 124.047 119.800 0.333 0.000 2.397 159 Q HA 0.665 5.001 4.340 -0.006 0.000 0.275 159 Q C -1.780 174.437 176.000 0.363 0.000 1.090 159 Q CA -1.025 54.972 55.803 0.322 0.000 0.809 159 Q CB 3.291 32.128 28.738 0.164 0.000 1.362 159 Q HN 0.577 nan 8.270 nan 0.000 0.431 160 L N 1.826 123.081 121.223 0.053 0.000 2.372 160 L HA 0.380 4.717 4.340 -0.006 0.000 0.274 160 L C -1.213 175.244 176.870 -0.689 0.000 0.988 160 L CA -0.427 54.110 54.840 -0.504 0.000 0.833 160 L CB 1.582 43.034 42.059 -1.012 0.000 1.236 160 L HN 0.486 nan 8.230 nan 0.000 0.410 161 D N 5.163 124.769 120.400 -1.324 0.000 2.358 161 D HA 0.138 4.774 4.640 -0.006 0.000 0.258 161 D C 0.352 176.206 176.300 -0.742 0.000 1.223 161 D CA 0.128 53.074 54.000 -1.758 0.000 0.886 161 D CB 0.824 40.522 40.800 -1.838 0.000 1.120 161 D HN 0.473 nan 8.370 nan 0.000 0.482 162 M N 3.055 122.296 119.600 -0.600 0.000 2.484 162 M HA 0.130 4.606 4.480 -0.006 0.000 0.307 162 M C -0.658 175.629 176.300 -0.022 0.000 1.149 162 M CA -0.486 54.713 55.300 -0.168 0.000 0.972 162 M CB -0.590 31.898 32.600 -0.186 0.000 1.400 162 M HN 0.323 nan 8.290 nan 0.000 0.508 163 W N 1.553 122.548 121.300 -0.508 0.000 2.170 163 W HA 0.144 4.800 4.660 -0.006 0.000 0.336 163 W C 1.499 177.614 176.519 -0.672 0.000 1.283 163 W CA -0.086 56.928 57.345 -0.552 0.000 1.224 163 W CB 0.388 29.369 29.460 -0.799 0.000 1.132 163 W HN 0.298 nan 8.180 nan 0.000 0.571 164 E N 0.411 120.344 120.200 -0.445 0.000 2.160 164 E HA -0.287 4.059 4.350 -0.006 0.000 0.195 164 E C 1.930 178.062 176.600 -0.780 0.000 0.991 164 E CA 1.679 57.579 56.400 -0.832 0.000 0.810 164 E CB -0.268 29.128 29.700 -0.507 0.000 0.742 164 E HN 0.608 nan 8.360 nan 0.000 0.466 165 H N -0.784 118.078 119.070 -0.346 0.000 2.543 165 H HA 0.131 4.683 4.556 -0.007 0.000 0.286 165 H C 1.650 176.724 175.328 -0.423 0.000 1.037 165 H CA 0.837 56.686 56.048 -0.331 0.000 1.250 165 H CB 0.029 29.580 29.762 -0.352 0.000 1.373 165 H HN 0.122 nan 8.280 nan 0.000 0.580 166 A N 0.810 123.304 122.820 -0.543 0.000 2.132 166 A HA 0.117 4.434 4.320 -0.006 0.000 0.213 166 A C 1.454 178.893 177.584 -0.241 0.000 1.154 166 A CA 0.557 52.419 52.037 -0.293 0.000 0.753 166 A CB -0.443 18.436 19.000 -0.201 0.000 0.826 166 A HN 0.585 nan 8.150 nan 0.000 0.469 167 F N -6.510 113.213 119.950 -0.379 0.000 2.938 167 F HA 0.353 4.876 4.527 -0.006 0.000 0.370 167 F C 1.333 177.111 175.800 -0.035 0.000 0.981 167 F CA -0.664 57.127 58.000 -0.348 0.000 1.108 167 F CB -0.146 38.282 39.000 -0.953 0.000 1.086 167 F HN -0.031 nan 8.300 nan 0.000 0.569 168 Y N 1.970 121.962 120.300 -0.514 0.000 2.114 168 Y HA -0.150 4.396 4.550 -0.006 0.000 0.282 168 Y C 2.165 178.035 175.900 -0.050 0.000 1.165 168 Y CA 2.422 60.377 58.100 -0.241 0.000 1.148 168 Y CB -0.283 37.971 38.460 -0.342 0.000 0.972 168 Y HN 0.150 nan 8.280 nan 0.000 0.504 169 L N -0.443 120.829 121.223 0.082 0.000 2.265 169 L HA -0.253 4.083 4.340 -0.006 0.000 0.215 169 L C 2.381 179.244 176.870 -0.012 0.000 1.117 169 L CA 1.697 56.569 54.840 0.054 0.000 0.782 169 L CB -0.325 41.771 42.059 0.061 0.000 0.914 169 L HN 0.360 nan 8.230 nan 0.000 0.441 170 Q N -1.401 118.385 119.800 -0.022 0.000 2.499 170 Q HA -0.043 4.293 4.340 -0.006 0.000 0.213 170 Q C 1.485 177.288 176.000 -0.328 0.000 0.929 170 Q CA 0.449 56.145 55.803 -0.179 0.000 0.904 170 Q CB 0.249 28.870 28.738 -0.194 0.000 1.052 170 Q HN 0.429 nan 8.270 nan 0.000 0.589 171 Y N 0.704 121.035 120.300 0.052 0.000 2.458 171 Y HA 0.194 4.741 4.550 -0.006 0.000 0.256 171 Y C 0.498 176.356 175.900 -0.068 0.000 1.159 171 Y CA -0.361 57.765 58.100 0.043 0.000 1.261 171 Y CB 0.656 39.191 38.460 0.124 0.000 1.119 171 Y HN -0.039 nan 8.280 nan 0.000 0.524 172 K N 0.256 120.555 120.400 -0.168 0.000 1.791 172 K HA -0.318 3.998 4.320 -0.006 0.000 0.140 172 K C 0.940 177.194 176.600 -0.576 0.000 1.312 172 K CA 1.673 57.554 56.287 -0.678 0.000 0.382 172 K CB -1.678 30.603 32.500 -0.364 0.000 0.635 172 K HN 0.499 nan 8.250 nan 0.000 0.838 173 N N 1.780 120.306 118.700 -0.289 0.000 2.463 173 N HA -0.029 4.707 4.740 -0.006 0.000 0.181 173 N C 0.516 176.079 175.510 0.088 0.000 1.078 173 N CA 0.704 53.785 53.050 0.051 0.000 0.902 173 N CB -0.030 38.509 38.487 0.086 0.000 0.970 173 N HN 0.207 nan 8.380 nan 0.000 0.451 174 V N 2.242 122.187 119.914 0.051 0.000 2.287 174 V HA 0.090 4.206 4.120 -0.006 0.000 0.246 174 V C 1.304 177.351 176.094 -0.079 0.000 1.165 174 V CA -0.199 62.117 62.300 0.025 0.000 1.088 174 V CB -0.195 31.672 31.823 0.074 0.000 1.242 174 V HN 0.152 nan 8.190 nan 0.000 0.497 175 K N 3.231 123.498 120.400 -0.222 0.000 2.097 175 K HA -0.073 4.244 4.320 -0.006 0.000 0.205 175 K C 2.309 178.736 176.600 -0.288 0.000 1.050 175 K CA 1.286 57.273 56.287 -0.501 0.000 0.938 175 K CB -0.220 32.011 32.500 -0.448 0.000 0.718 175 K HN 0.737 nan 8.250 nan 0.000 0.442 176 G N 1.877 110.584 108.800 -0.154 0.000 2.469 176 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.220 176 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.220 176 G C 0.988 175.840 174.900 -0.081 0.000 1.136 176 G CA 1.271 46.318 45.100 -0.088 0.000 0.759 176 G HN 0.208 nan 8.290 nan 0.000 0.562 177 D N -1.081 119.267 120.400 -0.087 0.000 2.194 177 D HA -0.051 4.585 4.640 -0.006 0.000 0.204 177 D C 1.896 177.958 176.300 -0.396 0.000 0.964 177 D CA 0.455 54.409 54.000 -0.077 0.000 0.846 177 D CB -0.266 40.619 40.800 0.142 0.000 0.962 177 D HN 0.386 nan 8.370 nan 0.000 0.490 178 Y N 1.785 121.581 120.300 -0.840 0.000 2.145 178 Y HA -0.196 4.351 4.550 -0.005 0.000 0.286 178 Y C 2.057 177.708 175.900 -0.416 0.000 1.145 178 Y CA 1.097 58.587 58.100 -1.017 0.000 1.148 178 Y CB -0.533 37.451 38.460 -0.793 0.000 0.981 178 Y HN -0.203 nan 8.280 nan 0.000 0.507 179 V N 0.738 120.350 119.914 -0.503 0.000 2.490 179 V HA -0.251 3.865 4.120 -0.006 0.000 0.250 179 V C 2.355 178.376 176.094 -0.122 0.000 1.061 179 V CA 2.174 64.207 62.300 -0.446 0.000 1.064 179 V CB -0.754 30.919 31.823 -0.249 0.000 0.670 179 V HN 0.231 nan 8.190 nan 0.000 0.461 180 K N 0.698 121.102 120.400 0.006 0.000 2.057 180 K HA -0.117 4.199 4.320 -0.006 0.000 0.207 180 K C 2.268 178.986 176.600 0.198 0.000 1.049 180 K CA 1.832 58.236 56.287 0.194 0.000 0.931 180 K CB -0.402 32.171 32.500 0.122 0.000 0.714 180 K HN 0.422 nan 8.250 nan 0.000 0.440 181 S N -0.656 115.110 115.700 0.109 0.000 2.461 181 S HA -0.071 4.395 4.470 -0.006 0.000 0.228 181 S C 1.277 175.918 174.600 0.069 0.000 1.005 181 S CA 0.653 58.980 58.200 0.213 0.000 0.942 181 S CB -0.342 63.112 63.200 0.423 0.000 0.776 181 S HN 0.529 nan 8.310 nan 0.000 0.514 182 W N 1.413 122.558 121.300 -0.260 0.000 2.388 182 W HA -0.070 4.588 4.660 -0.004 0.000 0.294 182 W C 1.188 177.493 176.519 -0.356 0.000 1.212 182 W CA 0.796 57.916 57.345 -0.375 0.000 1.271 182 W CB -0.517 28.561 29.460 -0.637 0.000 1.126 182 W HN 0.322 nan 8.180 nan 0.000 0.535 183 W N 0.702 121.920 121.300 -0.136 0.000 2.364 183 W HA -0.200 4.455 4.660 -0.008 0.000 0.281 183 W C 1.903 178.198 176.519 -0.372 0.000 1.219 183 W CA 1.376 58.551 57.345 -0.283 0.000 1.220 183 W CB -0.842 28.589 29.460 -0.049 0.000 1.127 183 W HN -0.085 nan 8.180 nan 0.000 0.556 184 N N -0.376 118.173 118.700 -0.251 0.000 2.331 184 N HA -0.110 4.626 4.740 -0.006 0.000 0.180 184 N C 1.353 176.571 175.510 -0.486 0.000 1.019 184 N CA 1.567 54.347 53.050 -0.450 0.000 0.881 184 N CB -0.178 37.693 38.487 -1.026 0.000 0.972 184 N HN 0.063 nan 8.380 nan 0.000 0.435 185 V N -2.499 117.085 119.914 -0.551 0.000 3.121 185 V HA 0.345 4.461 4.120 -0.006 0.000 0.344 185 V C 0.173 175.911 176.094 -0.594 0.000 1.390 185 V CA -0.479 61.539 62.300 -0.470 0.000 1.177 185 V CB -0.346 31.272 31.823 -0.343 0.000 1.163 185 V HN -0.202 nan 8.190 nan 0.000 0.484 186 V N 2.801 122.261 119.914 -0.756 0.000 2.470 186 V HA 0.246 4.362 4.120 -0.006 0.000 0.276 186 V C 0.627 176.280 176.094 -0.736 0.000 1.040 186 V CA 0.149 61.861 62.300 -0.981 0.000 1.008 186 V CB 0.787 31.794 31.823 -1.360 0.000 0.990 186 V HN 0.623 nan 8.190 nan 0.000 0.477 187 N N 4.457 122.827 118.700 -0.550 0.000 2.663 187 N HA 0.135 4.871 4.740 -0.006 0.000 0.250 187 N C 0.543 175.906 175.510 -0.246 0.000 1.129 187 N CA -0.235 52.643 53.050 -0.287 0.000 0.995 187 N CB 0.103 38.509 38.487 -0.135 0.000 1.324 187 N HN 0.686 nan 8.380 nan 0.000 0.512 188 W N 1.104 122.359 121.300 -0.074 0.000 2.468 188 W HA -0.055 4.600 4.660 -0.007 0.000 0.262 188 W C 1.318 177.821 176.519 -0.027 0.000 1.241 188 W CA -0.172 57.139 57.345 -0.057 0.000 1.232 188 W CB 0.379 29.783 29.460 -0.095 0.000 1.124 188 W HN 0.411 nan 8.180 nan 0.000 0.597 189 D N -0.254 120.243 120.400 0.162 0.000 2.183 189 D HA -0.172 4.464 4.640 -0.006 0.000 0.203 189 D C 1.510 177.869 176.300 0.098 0.000 0.969 189 D CA 1.599 55.666 54.000 0.112 0.000 0.842 189 D CB -0.473 40.369 40.800 0.070 0.000 0.957 189 D HN 0.234 nan 8.370 nan 0.000 0.484 190 D N -0.105 120.339 120.400 0.073 0.000 2.149 190 D HA -0.105 4.531 4.640 -0.006 0.000 0.201 190 D C 1.967 178.326 176.300 0.098 0.000 0.972 190 D CA 0.659 54.700 54.000 0.068 0.000 0.835 190 D CB 0.263 41.088 40.800 0.042 0.000 0.966 190 D HN -0.091 nan 8.370 nan 0.000 0.476 191 V N 0.775 120.760 119.914 0.117 0.000 2.427 191 V HA -0.160 3.956 4.120 -0.006 0.000 0.248 191 V C 2.580 178.811 176.094 0.227 0.000 1.051 191 V CA 1.583 63.990 62.300 0.178 0.000 1.048 191 V CB -0.931 31.040 31.823 0.247 0.000 0.666 191 V HN 0.341 nan 8.190 nan 0.000 0.456 192 A N -0.169 122.782 122.820 0.218 0.000 1.902 192 A HA -0.162 4.154 4.320 -0.006 0.000 0.217 192 A C 2.125 179.823 177.584 0.189 0.000 1.181 192 A CA 1.760 53.930 52.037 0.221 0.000 0.623 192 A CB -0.510 18.588 19.000 0.162 0.000 0.818 192 A HN 0.421 nan 8.150 nan 0.000 0.443 193 L N -0.427 120.873 121.223 0.128 0.000 2.093 193 L HA -0.062 4.274 4.340 -0.006 0.000 0.208 193 L C 2.612 179.526 176.870 0.073 0.000 1.085 193 L CA 1.624 56.511 54.840 0.079 0.000 0.755 193 L CB -0.565 41.531 42.059 0.061 0.000 0.904 193 L HN 0.329 nan 8.230 nan 0.000 0.435 194 R N -1.972 118.596 120.500 0.113 0.000 2.092 194 R HA -0.166 4.170 4.340 -0.006 0.000 0.231 194 R C 2.197 178.569 176.300 0.121 0.000 1.119 194 R CA 1.275 57.440 56.100 0.109 0.000 0.970 194 R CB -0.515 29.866 30.300 0.136 0.000 0.864 194 R HN 0.218 nan 8.270 nan 0.000 0.440 195 F N 1.582 121.529 119.950 -0.006 0.000 2.186 195 F HA -0.117 4.404 4.527 -0.010 0.000 0.299 195 F C 2.037 177.722 175.800 -0.192 0.000 1.090 195 F CA 1.184 59.135 58.000 -0.081 0.000 1.307 195 F CB -0.214 38.786 39.000 -0.000 0.000 1.019 195 F HN -0.163 nan 8.300 nan 0.000 0.489 196 S N -0.221 115.346 115.700 -0.222 0.000 2.355 196 S HA -0.213 4.253 4.470 -0.006 0.000 0.222 196 S C 1.985 176.413 174.600 -0.287 0.000 1.031 196 S CA 1.345 59.353 58.200 -0.321 0.000 0.993 196 S CB -0.443 62.675 63.200 -0.137 0.000 0.859 196 S HN 0.576 nan 8.310 nan 0.000 0.453 197 E N 1.026 121.125 120.200 -0.168 0.000 2.152 197 E HA -0.040 4.307 4.350 -0.006 0.000 0.192 197 E C 2.018 178.520 176.600 -0.164 0.000 0.983 197 E CA 0.749 57.073 56.400 -0.126 0.000 0.818 197 E CB -0.161 29.508 29.700 -0.052 0.000 0.758 197 E HN 0.471 nan 8.360 nan 0.000 0.467 198 A N 0.991 123.675 122.820 -0.226 0.000 1.969 198 A HA -0.103 4.214 4.320 -0.006 0.000 0.218 198 A C 2.106 179.359 177.584 -0.553 0.000 1.169 198 A CA 1.013 52.888 52.037 -0.269 0.000 0.635 198 A CB -0.327 18.548 19.000 -0.208 0.000 0.810 198 A HN 0.125 nan 8.150 nan 0.000 0.445 199 R N -0.249 119.773 120.500 -0.796 0.000 2.193 199 R HA -0.077 4.259 4.340 -0.006 0.000 0.229 199 R C 1.141 177.265 176.300 -0.294 0.000 1.110 199 R CA 1.262 56.893 56.100 -0.781 0.000 0.988 199 R CB -0.343 29.428 30.300 -0.883 0.000 0.871 199 R HN 0.505 nan 8.270 nan 0.000 0.458 200 V N -1.330 118.460 119.914 -0.206 0.000 3.226 200 V HA 0.468 4.584 4.120 -0.006 0.000 0.385 200 V C 0.342 176.426 176.094 -0.017 0.000 1.268 200 V CA -0.179 62.068 62.300 -0.089 0.000 1.443 200 V CB -1.373 30.401 31.823 -0.081 0.000 1.290 200 V HN 0.347 nan 8.190 nan 0.000 0.490 201 A N 0.000 122.844 122.820 0.041 0.000 2.254 201 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 201 A CA 0.000 52.100 52.037 0.105 0.000 0.836 201 A CB 0.000 19.043 19.000 0.072 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486