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 1bs3_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 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 V N -0.623 119.187 119.914 -0.173 0.000 2.358 2 V HA -0.040 4.077 4.120 -0.005 0.000 0.246 2 V C 0.544 176.374 176.094 -0.440 0.000 1.047 2 V CA 1.774 63.843 62.300 -0.386 0.000 1.035 2 V CB -0.866 30.569 31.823 -0.647 0.000 0.658 2 V HN 0.591 nan 8.190 nan 0.000 0.452 3 Y N 0.260 120.586 120.300 0.044 0.000 2.409 3 Y HA 0.599 5.146 4.550 -0.005 0.000 0.339 3 Y C 0.393 176.279 175.900 -0.023 0.000 1.033 3 Y CA -1.086 57.050 58.100 0.060 0.000 1.094 3 Y CB 1.546 40.034 38.460 0.046 0.000 1.210 3 Y HN 0.076 nan 8.280 nan 0.000 0.456 4 T N -0.056 114.596 114.554 0.163 0.000 2.906 4 T HA 0.544 4.891 4.350 -0.005 0.000 0.295 4 T C -1.268 173.417 174.700 -0.024 0.000 1.061 4 T CA -0.955 61.166 62.100 0.035 0.000 1.000 4 T CB 1.554 70.453 68.868 0.052 0.000 1.103 4 T HN 0.489 nan 8.240 nan 0.000 0.486 5 L N 4.326 125.479 121.223 -0.116 0.000 2.369 5 L HA 0.451 4.788 4.340 -0.005 0.000 0.279 5 L C -2.060 174.784 176.870 -0.043 0.000 1.108 5 L CA -1.537 53.175 54.840 -0.214 0.000 0.852 5 L CB 0.002 41.885 42.059 -0.294 0.000 1.169 5 L HN 0.538 nan 8.230 nan 0.000 0.452 6 P HA 0.146 nan 4.420 nan 0.000 0.275 6 P C -0.855 176.557 177.300 0.186 0.000 1.227 6 P CA -0.352 62.840 63.100 0.153 0.000 0.781 6 P CB 0.758 32.615 31.700 0.263 0.000 0.906 7 E N 1.286 121.529 120.200 0.072 0.000 2.390 7 E HA 0.208 4.555 4.350 -0.005 0.000 0.261 7 E C 0.096 176.549 176.600 -0.246 0.000 1.076 7 E CA -0.651 55.718 56.400 -0.052 0.000 0.905 7 E CB 0.459 30.098 29.700 -0.101 0.000 0.984 7 E HN 0.401 nan 8.360 nan 0.000 0.427 8 L N 3.720 124.572 121.223 -0.618 0.000 2.456 8 L HA 0.073 4.410 4.340 -0.005 0.000 0.272 8 L C -1.203 175.254 176.870 -0.688 0.000 1.189 8 L CA -1.225 53.120 54.840 -0.825 0.000 0.846 8 L CB 0.343 41.738 42.059 -1.107 0.000 1.111 8 L HN 0.480 nan 8.230 nan 0.000 0.475 9 P HA 0.000 nan 4.420 nan 0.000 0.249 9 P C -1.126 175.924 177.300 -0.416 0.000 1.241 9 P CA 0.637 63.441 63.100 -0.494 0.000 0.781 9 P CB 0.032 31.542 31.700 -0.318 0.000 1.088 10 Y N -3.398 116.798 120.300 -0.173 0.000 2.725 10 Y HA 0.560 5.106 4.550 -0.006 0.000 0.333 10 Y C -0.468 175.283 175.900 -0.248 0.000 1.242 10 Y CA -2.292 55.715 58.100 -0.156 0.000 1.059 10 Y CB -0.491 37.909 38.460 -0.099 0.000 1.306 10 Y HN -0.389 nan 8.280 nan 0.000 0.454 11 D N 0.345 120.790 120.400 0.076 0.000 2.382 11 D HA 0.048 4.685 4.640 -0.005 0.000 0.240 11 D C 0.567 176.878 176.300 0.018 0.000 1.146 11 D CA 0.202 54.183 54.000 -0.033 0.000 0.897 11 D CB 0.440 41.261 40.800 0.036 0.000 1.197 11 D HN 0.667 nan 8.370 nan 0.000 0.432 12 Y N 0.406 120.734 120.300 0.047 0.000 2.193 12 Y HA -0.210 4.338 4.550 -0.004 0.000 0.285 12 Y C 2.347 178.291 175.900 0.073 0.000 1.166 12 Y CA 1.511 59.640 58.100 0.048 0.000 1.181 12 Y CB -0.292 38.175 38.460 0.012 0.000 0.976 12 Y HN 0.302 nan 8.280 nan 0.000 0.520 13 S N -1.055 114.764 115.700 0.199 0.000 2.597 13 S HA 0.377 4.844 4.470 -0.005 0.000 0.224 13 S C 1.732 176.374 174.600 0.069 0.000 0.955 13 S CA 0.035 58.310 58.200 0.126 0.000 0.933 13 S CB -0.054 63.206 63.200 0.100 0.000 0.788 13 S HN 0.281 nan 8.310 nan 0.000 0.488 14 A N 1.689 124.535 122.820 0.043 0.000 2.121 14 A HA 0.276 4.593 4.320 -0.005 0.000 0.218 14 A C 1.829 179.370 177.584 -0.071 0.000 1.154 14 A CA 0.745 52.768 52.037 -0.024 0.000 0.679 14 A CB -0.558 18.415 19.000 -0.044 0.000 0.795 14 A HN 0.620 nan 8.150 nan 0.000 0.458 15 L N -0.263 120.927 121.223 -0.055 0.000 2.607 15 L HA 0.130 4.468 4.340 -0.005 0.000 0.228 15 L C 0.195 177.158 176.870 0.155 0.000 1.123 15 L CA -0.260 54.592 54.840 0.019 0.000 0.890 15 L CB -0.239 41.817 42.059 -0.005 0.000 1.103 15 L HN 0.363 nan 8.230 nan 0.000 0.468 16 E N 2.052 122.297 120.200 0.074 0.000 2.404 16 E HA 0.027 4.374 4.350 -0.005 0.000 0.261 16 E C -1.379 175.132 176.600 -0.149 0.000 1.074 16 E CA -1.272 55.129 56.400 0.001 0.000 0.917 16 E CB 0.661 30.362 29.700 0.001 0.000 0.965 16 E HN -0.004 nan 8.360 nan 0.000 0.433 17 P HA -0.055 nan 4.420 nan 0.000 0.249 17 P C 0.237 177.414 177.300 -0.205 0.000 1.229 17 P CA 0.647 63.579 63.100 -0.279 0.000 0.788 17 P CB 0.165 31.688 31.700 -0.294 0.000 1.072 18 Y N 1.043 121.435 120.300 0.153 0.000 2.145 18 Y HA 0.001 4.548 4.550 -0.004 0.000 0.286 18 Y C 1.692 177.813 175.900 0.368 0.000 1.145 18 Y CA 0.839 59.087 58.100 0.246 0.000 1.148 18 Y CB -0.545 38.013 38.460 0.163 0.000 0.981 18 Y HN -0.122 nan 8.280 nan 0.000 0.507 19 I N 0.355 121.178 120.570 0.421 0.000 2.478 19 I HA 0.190 4.358 4.170 -0.005 0.000 0.287 19 I C -0.320 175.963 176.117 0.276 0.000 1.042 19 I CA -1.045 60.514 61.300 0.431 0.000 1.067 19 I CB 1.648 39.942 38.000 0.491 0.000 1.233 19 I HN -0.073 nan 8.210 nan 0.000 0.431 20 S N 3.530 119.363 115.700 0.222 0.000 2.568 20 S HA 0.126 4.594 4.470 -0.005 0.000 0.282 20 S C 1.354 176.060 174.600 0.177 0.000 1.338 20 S CA 0.035 58.323 58.200 0.146 0.000 1.045 20 S CB 1.450 64.704 63.200 0.090 0.000 0.873 20 S HN 0.863 nan 8.310 nan 0.000 0.516 21 G N 0.674 109.558 108.800 0.140 0.000 2.448 21 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.219 21 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.219 21 G C 1.160 176.140 174.900 0.134 0.000 1.127 21 G CA 0.742 45.940 45.100 0.163 0.000 0.766 21 G HN 0.914 nan 8.290 nan 0.000 0.552 22 E N 0.105 120.364 120.200 0.099 0.000 2.077 22 E HA -0.088 4.260 4.350 -0.005 0.000 0.193 22 E C 2.394 179.069 176.600 0.124 0.000 0.989 22 E CA 0.662 57.105 56.400 0.072 0.000 0.800 22 E CB -0.181 29.552 29.700 0.055 0.000 0.746 22 E HN 0.503 nan 8.360 nan 0.000 0.452 23 I N 0.530 121.210 120.570 0.183 0.000 2.252 23 I HA -0.263 3.905 4.170 -0.005 0.000 0.245 23 I C 2.471 178.815 176.117 0.379 0.000 1.102 23 I CA 0.649 62.105 61.300 0.260 0.000 1.385 23 I CB -0.238 37.932 38.000 0.285 0.000 1.064 23 I HN 0.264 nan 8.210 nan 0.000 0.414 24 M N 0.142 119.971 119.600 0.381 0.000 2.108 24 M HA -0.252 4.225 4.480 -0.005 0.000 0.261 24 M C 2.179 178.715 176.300 0.394 0.000 1.066 24 M CA 1.727 57.287 55.300 0.433 0.000 1.107 24 M CB -1.256 31.579 32.600 0.392 0.000 1.356 24 M HN 0.286 nan 8.290 nan 0.000 0.406 25 E N 0.341 120.661 120.200 0.201 0.000 2.028 25 E HA -0.135 4.212 4.350 -0.005 0.000 0.191 25 E C 2.187 178.837 176.600 0.082 0.000 0.988 25 E CA 0.877 57.217 56.400 -0.099 0.000 0.799 25 E CB 0.040 29.515 29.700 -0.376 0.000 0.755 25 E HN 0.422 nan 8.360 nan 0.000 0.447 26 L N -0.140 121.164 121.223 0.136 0.000 2.017 26 L HA -0.208 4.130 4.340 -0.005 0.000 0.208 26 L C 2.656 179.721 176.870 0.326 0.000 1.073 26 L CA 1.638 56.571 54.840 0.155 0.000 0.745 26 L CB -0.636 41.515 42.059 0.154 0.000 0.894 26 L HN 0.361 nan 8.230 nan 0.000 0.432 27 H N -1.492 117.798 119.070 0.367 0.000 2.319 27 H HA -0.244 4.309 4.556 -0.004 0.000 0.299 27 H C 2.455 178.132 175.328 0.581 0.000 1.092 27 H CA 1.768 58.132 56.048 0.527 0.000 1.302 27 H CB 0.221 30.419 29.762 0.726 0.000 1.373 27 H HN 0.349 nan 8.280 nan 0.000 0.497 28 H N 0.107 119.432 119.070 0.425 0.000 2.317 28 H HA -0.084 4.469 4.556 -0.005 0.000 0.304 28 H C 1.348 176.784 175.328 0.180 0.000 1.067 28 H CA 1.482 57.675 56.048 0.240 0.000 1.352 28 H CB 0.148 29.805 29.762 -0.174 0.000 1.398 28 H HN 0.427 nan 8.280 nan 0.000 0.510 29 D N 0.219 120.747 120.400 0.214 0.000 2.183 29 D HA -0.080 4.557 4.640 -0.005 0.000 0.203 29 D C 2.003 178.271 176.300 -0.053 0.000 0.969 29 D CA 0.854 54.889 54.000 0.059 0.000 0.842 29 D CB 0.285 41.133 40.800 0.081 0.000 0.957 29 D HN 0.287 nan 8.370 nan 0.000 0.484 30 K N -0.542 119.828 120.400 -0.051 0.000 2.214 30 K HA 0.104 4.421 4.320 -0.005 0.000 0.210 30 K C 2.077 178.512 176.600 -0.275 0.000 1.036 30 K CA 0.445 56.619 56.287 -0.187 0.000 0.958 30 K CB -0.677 31.662 32.500 -0.268 0.000 0.973 30 K HN 0.232 nan 8.250 nan 0.000 0.466 31 H N 0.497 119.485 119.070 -0.136 0.000 2.299 31 H HA -0.083 4.470 4.556 -0.005 0.000 0.302 31 H C 2.219 177.233 175.328 -0.523 0.000 1.078 31 H CA 1.669 57.511 56.048 -0.343 0.000 1.323 31 H CB -0.313 29.277 29.762 -0.287 0.000 1.381 31 H HN 0.432 nan 8.280 nan 0.000 0.498 32 H N 0.952 119.922 119.070 -0.166 0.000 2.387 32 H HA -0.107 4.446 4.556 -0.005 0.000 0.299 32 H C 2.500 177.701 175.328 -0.211 0.000 1.090 32 H CA 1.167 57.134 56.048 -0.134 0.000 1.332 32 H CB 0.288 30.144 29.762 0.157 0.000 1.386 32 H HN 0.153 nan 8.280 nan 0.000 0.516 33 K N 0.298 120.598 120.400 -0.166 0.000 2.103 33 K HA -0.141 4.176 4.320 -0.005 0.000 0.207 33 K C 2.254 178.731 176.600 -0.206 0.000 1.048 33 K CA 1.012 57.164 56.287 -0.226 0.000 0.930 33 K CB -0.139 32.242 32.500 -0.199 0.000 0.716 33 K HN 0.326 nan 8.250 nan 0.000 0.444 34 A N 0.234 122.880 122.820 -0.290 0.000 1.933 34 A HA -0.152 4.165 4.320 -0.005 0.000 0.218 34 A C 1.748 179.211 177.584 -0.201 0.000 1.175 34 A CA 1.243 53.114 52.037 -0.277 0.000 0.628 34 A CB -0.698 18.084 19.000 -0.364 0.000 0.814 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 Y N -0.335 119.935 120.300 -0.050 0.000 2.263 35 Y HA -0.078 4.469 4.550 -0.005 0.000 0.292 35 Y C 2.528 178.356 175.900 -0.120 0.000 1.130 35 Y CA 0.678 58.724 58.100 -0.089 0.000 1.179 35 Y CB -1.010 37.345 38.460 -0.174 0.000 0.998 35 Y HN 0.082 nan 8.280 nan 0.000 0.532 36 V N 0.211 120.090 119.914 -0.058 0.000 2.295 36 V HA -0.260 3.857 4.120 -0.005 0.000 0.246 36 V C 1.924 177.988 176.094 -0.050 0.000 1.049 36 V CA 2.131 64.310 62.300 -0.202 0.000 1.024 36 V CB -0.528 31.104 31.823 -0.319 0.000 0.648 36 V HN 0.310 nan 8.190 nan 0.000 0.447 37 D N 0.675 121.051 120.400 -0.041 0.000 2.117 37 D HA -0.114 4.523 4.640 -0.005 0.000 0.197 37 D C 2.201 178.530 176.300 0.047 0.000 0.987 37 D CA 1.694 55.693 54.000 -0.001 0.000 0.829 37 D CB -0.558 40.228 40.800 -0.023 0.000 0.961 37 D HN 0.480 nan 8.370 nan 0.000 0.460 38 G N 0.670 109.510 108.800 0.067 0.000 2.408 38 G HA2 -0.132 3.825 3.960 -0.005 0.000 0.217 38 G HA3 -0.132 3.825 3.960 -0.005 0.000 0.217 38 G C 1.701 176.679 174.900 0.129 0.000 1.150 38 G CA 1.076 46.248 45.100 0.121 0.000 0.776 38 G HN 0.387 nan 8.290 nan 0.000 0.542 39 A N 1.188 124.070 122.820 0.103 0.000 1.898 39 A HA -0.041 4.277 4.320 -0.005 0.000 0.216 39 A C 2.285 180.020 177.584 0.251 0.000 1.181 39 A CA 1.683 53.786 52.037 0.110 0.000 0.620 39 A CB -0.391 18.534 19.000 -0.126 0.000 0.819 39 A HN 0.320 nan 8.150 nan 0.000 0.442 40 N N -0.134 118.717 118.700 0.253 0.000 2.120 40 N HA -0.106 4.632 4.740 -0.005 0.000 0.188 40 N C 1.734 177.321 175.510 0.128 0.000 1.024 40 N CA 1.931 55.105 53.050 0.207 0.000 0.852 40 N CB -0.745 37.822 38.487 0.132 0.000 1.003 40 N HN 0.470 nan 8.380 nan 0.000 0.424 41 T N 1.178 115.796 114.554 0.106 0.000 2.746 41 T HA -0.050 4.297 4.350 -0.005 0.000 0.267 41 T C 1.981 176.736 174.700 0.091 0.000 1.039 41 T CA 1.306 63.455 62.100 0.082 0.000 1.142 41 T CB -0.293 68.618 68.868 0.072 0.000 0.866 41 T HN 0.331 nan 8.240 nan 0.000 0.444 42 A N 1.239 124.128 122.820 0.115 0.000 1.902 42 A HA 0.001 4.318 4.320 -0.005 0.000 0.217 42 A C 2.308 179.960 177.584 0.113 0.000 1.181 42 A CA 1.206 53.313 52.037 0.117 0.000 0.623 42 A CB -0.840 18.241 19.000 0.135 0.000 0.818 42 A HN 0.471 nan 8.150 nan 0.000 0.443 43 L N -0.595 120.706 121.223 0.131 0.000 2.046 43 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 43 L C 2.091 179.006 176.870 0.075 0.000 1.077 43 L CA 1.427 56.333 54.840 0.111 0.000 0.747 43 L CB -0.686 41.442 42.059 0.116 0.000 0.896 43 L HN 0.315 nan 8.230 nan 0.000 0.432 44 D N -0.014 120.425 120.400 0.065 0.000 2.117 44 D HA -0.155 4.483 4.640 -0.005 0.000 0.197 44 D C 2.212 178.534 176.300 0.038 0.000 0.987 44 D CA 0.996 55.021 54.000 0.042 0.000 0.829 44 D CB -0.044 40.777 40.800 0.036 0.000 0.961 44 D HN 0.129 nan 8.370 nan 0.000 0.460 45 K N 0.411 120.840 120.400 0.048 0.000 2.097 45 K HA -0.001 4.317 4.320 -0.005 0.000 0.205 45 K C 2.372 178.997 176.600 0.042 0.000 1.050 45 K CA 0.227 56.538 56.287 0.039 0.000 0.938 45 K CB -0.476 32.054 32.500 0.050 0.000 0.718 45 K HN 0.258 nan 8.250 nan 0.000 0.442 46 L N 0.505 121.770 121.223 0.071 0.000 2.093 46 L HA -0.121 4.216 4.340 -0.005 0.000 0.208 46 L C 2.483 179.403 176.870 0.084 0.000 1.085 46 L CA 1.012 55.913 54.840 0.102 0.000 0.755 46 L CB -0.491 41.642 42.059 0.123 0.000 0.904 46 L HN 0.085 nan 8.230 nan 0.000 0.435 47 A N -0.359 122.496 122.820 0.057 0.000 1.898 47 A HA -0.247 4.070 4.320 -0.005 0.000 0.216 47 A C 2.261 179.848 177.584 0.005 0.000 1.181 47 A CA 1.733 53.794 52.037 0.039 0.000 0.620 47 A CB -0.443 18.574 19.000 0.029 0.000 0.819 47 A HN 0.446 nan 8.150 nan 0.000 0.442 48 E N -0.159 120.035 120.200 -0.010 0.000 2.106 48 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 48 E C 2.131 178.669 176.600 -0.102 0.000 0.984 48 E CA 0.899 57.275 56.400 -0.041 0.000 0.806 48 E CB -0.227 29.455 29.700 -0.029 0.000 0.750 48 E HN 0.539 nan 8.360 nan 0.000 0.458 49 A N 1.251 123.993 122.820 -0.131 0.000 1.933 49 A HA -0.186 4.131 4.320 -0.005 0.000 0.218 49 A C 2.130 179.379 177.584 -0.559 0.000 1.175 49 A CA 1.390 53.224 52.037 -0.339 0.000 0.628 49 A CB -0.404 18.433 19.000 -0.273 0.000 0.814 49 A HN 0.171 nan 8.150 nan 0.000 0.444 50 R N -0.462 119.899 120.500 -0.231 0.000 2.075 50 R HA -0.094 4.243 4.340 -0.005 0.000 0.232 50 R C 1.577 177.834 176.300 -0.072 0.000 1.126 50 R CA 1.414 57.479 56.100 -0.059 0.000 0.963 50 R CB -0.383 29.998 30.300 0.135 0.000 0.858 50 R HN 0.462 nan 8.270 nan 0.000 0.435 51 D N 0.603 120.963 120.400 -0.067 0.000 2.117 51 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 51 D C 1.555 177.812 176.300 -0.071 0.000 0.987 51 D CA 1.186 55.158 54.000 -0.047 0.000 0.829 51 D CB -0.007 40.772 40.800 -0.035 0.000 0.961 51 D HN 0.040 nan 8.370 nan 0.000 0.460 52 K N 0.011 120.340 120.400 -0.119 0.000 2.418 52 K HA 0.272 4.589 4.320 -0.005 0.000 0.195 52 K C 0.824 177.334 176.600 -0.151 0.000 1.035 52 K CA 0.590 56.806 56.287 -0.119 0.000 1.003 52 K CB 0.365 32.791 32.500 -0.123 0.000 0.793 52 K HN 0.062 nan 8.250 nan 0.000 0.494 53 A N 2.316 124.999 122.820 -0.229 0.000 2.872 53 A HA -0.207 4.110 4.320 -0.005 0.000 0.273 53 A C -0.315 177.095 177.584 -0.290 0.000 1.442 53 A CA 1.207 53.112 52.037 -0.221 0.000 0.801 53 A CB -2.088 16.892 19.000 -0.034 0.000 1.031 53 A HN 0.398 nan 8.150 nan 0.000 0.582 54 D N -1.418 118.690 120.400 -0.488 0.000 2.462 54 D HA 0.654 5.291 4.640 -0.005 0.000 0.245 54 D C -0.072 175.951 176.300 -0.462 0.000 1.122 54 D CA -0.412 53.399 54.000 -0.315 0.000 0.864 54 D CB 0.225 40.922 40.800 -0.170 0.000 1.098 54 D HN 0.141 nan 8.370 nan 0.000 0.541 55 F N 1.891 121.848 119.950 0.012 0.000 2.837 55 F HA 0.331 4.856 4.527 -0.005 0.000 0.298 55 F C 2.003 177.812 175.800 0.014 0.000 1.161 55 F CA -0.581 57.427 58.000 0.014 0.000 1.353 55 F CB 0.834 39.843 39.000 0.014 0.000 0.951 55 F HN 0.531 nan 8.300 nan 0.000 0.508 56 G N 0.397 109.257 108.800 0.101 0.000 2.432 56 G HA2 -0.151 3.806 3.960 -0.005 0.000 0.219 56 G HA3 -0.151 3.806 3.960 -0.005 0.000 0.219 56 G C 1.574 176.518 174.900 0.072 0.000 1.135 56 G CA 0.805 45.950 45.100 0.075 0.000 0.767 56 G HN 0.427 nan 8.290 nan 0.000 0.550 57 A N -0.209 122.653 122.820 0.069 0.000 2.415 57 A HA 0.478 4.796 4.320 -0.005 0.000 0.248 57 A C 1.794 179.432 177.584 0.091 0.000 1.299 57 A CA -0.244 51.832 52.037 0.064 0.000 0.899 57 A CB -0.125 18.902 19.000 0.044 0.000 0.997 57 A HN 0.262 nan 8.150 nan 0.000 0.506 58 I N 0.464 121.111 120.570 0.129 0.000 2.194 58 I HA -0.280 3.888 4.170 -0.005 0.000 0.246 58 I C 1.748 177.918 176.117 0.088 0.000 1.093 58 I CA 1.870 63.254 61.300 0.139 0.000 1.355 58 I CB -0.176 37.916 38.000 0.154 0.000 1.046 58 I HN 0.345 nan 8.210 nan 0.000 0.413 59 N N 0.662 119.403 118.700 0.067 0.000 2.120 59 N HA -0.232 4.506 4.740 -0.005 0.000 0.188 59 N C 1.865 177.407 175.510 0.053 0.000 1.024 59 N CA 1.415 54.495 53.050 0.051 0.000 0.852 59 N CB -0.433 38.077 38.487 0.039 0.000 1.003 59 N HN 0.482 nan 8.380 nan 0.000 0.424 60 K N 0.967 121.400 120.400 0.054 0.000 2.025 60 K HA 0.011 4.328 4.320 -0.005 0.000 0.207 60 K C 1.945 178.587 176.600 0.070 0.000 1.049 60 K CA 0.720 57.038 56.287 0.053 0.000 0.933 60 K CB -0.099 32.429 32.500 0.046 0.000 0.714 60 K HN 0.072 nan 8.250 nan 0.000 0.438 61 L N 0.989 122.260 121.223 0.079 0.000 2.083 61 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 61 L C 2.420 179.348 176.870 0.097 0.000 1.083 61 L CA 1.020 55.916 54.840 0.093 0.000 0.752 61 L CB -0.412 41.708 42.059 0.101 0.000 0.899 61 L HN 0.247 nan 8.230 nan 0.000 0.433 62 E N 0.298 120.550 120.200 0.086 0.000 2.150 62 E HA -0.216 4.131 4.350 -0.005 0.000 0.193 62 E C 2.060 178.712 176.600 0.087 0.000 0.985 62 E CA 0.947 57.395 56.400 0.078 0.000 0.814 62 E CB 0.027 29.762 29.700 0.059 0.000 0.752 62 E HN 0.424 nan 8.360 nan 0.000 0.466 63 K N 0.754 121.207 120.400 0.089 0.000 2.116 63 K HA -0.111 4.206 4.320 -0.005 0.000 0.203 63 K C 1.463 178.161 176.600 0.165 0.000 1.052 63 K CA 1.084 57.436 56.287 0.108 0.000 0.952 63 K CB 0.212 32.757 32.500 0.073 0.000 0.729 63 K HN -0.121 nan 8.250 nan 0.000 0.446 64 D N 1.249 121.738 120.400 0.149 0.000 2.117 64 D HA -0.189 4.448 4.640 -0.005 0.000 0.197 64 D C 1.881 178.308 176.300 0.211 0.000 0.987 64 D CA 0.775 54.893 54.000 0.197 0.000 0.829 64 D CB -0.077 40.812 40.800 0.148 0.000 0.961 64 D HN 0.206 nan 8.370 nan 0.000 0.460 65 L N 0.496 121.810 121.223 0.152 0.000 2.005 65 L HA -0.165 4.172 4.340 -0.005 0.000 0.207 65 L C 2.302 179.230 176.870 0.097 0.000 1.072 65 L CA 1.398 56.312 54.840 0.123 0.000 0.744 65 L CB -0.305 41.819 42.059 0.109 0.000 0.895 65 L HN -0.022 nan 8.230 nan 0.000 0.433 66 A N -0.426 122.457 122.820 0.106 0.000 1.877 66 A HA -0.309 4.008 4.320 -0.005 0.000 0.216 66 A C 2.095 179.744 177.584 0.108 0.000 1.186 66 A CA 1.855 53.937 52.037 0.076 0.000 0.620 66 A CB -0.973 18.073 19.000 0.076 0.000 0.822 66 A HN 0.518 nan 8.150 nan 0.000 0.443 67 F N 1.406 121.396 119.950 0.067 0.000 2.075 67 F HA -0.174 4.351 4.527 -0.004 0.000 0.297 67 F C 2.143 178.000 175.800 0.095 0.000 1.113 67 F CA 2.110 60.190 58.000 0.133 0.000 1.218 67 F CB -0.287 38.827 39.000 0.189 0.000 0.984 67 F HN 0.207 nan 8.300 nan 0.000 0.472 68 N N 0.566 119.298 118.700 0.054 0.000 2.171 68 N HA -0.139 4.598 4.740 -0.005 0.000 0.184 68 N C 1.926 177.330 175.510 -0.177 0.000 1.021 68 N CA 1.345 54.362 53.050 -0.055 0.000 0.854 68 N CB -0.624 37.959 38.487 0.161 0.000 0.994 68 N HN 0.319 nan 8.380 nan 0.000 0.426 69 L N 1.516 122.647 121.223 -0.154 0.000 2.056 69 L HA 0.026 4.363 4.340 -0.005 0.000 0.207 69 L C 2.157 178.863 176.870 -0.274 0.000 1.078 69 L CA 1.381 56.075 54.840 -0.245 0.000 0.749 69 L CB -0.911 41.026 42.059 -0.203 0.000 0.901 69 L HN 0.072 nan 8.230 nan 0.000 0.433 70 A N -0.601 122.049 122.820 -0.284 0.000 1.933 70 A HA -0.041 4.276 4.320 -0.005 0.000 0.218 70 A C 2.330 179.558 177.584 -0.592 0.000 1.175 70 A CA 1.433 53.256 52.037 -0.357 0.000 0.628 70 A CB -1.496 17.354 19.000 -0.251 0.000 0.814 70 A HN 0.520 nan 8.150 nan 0.000 0.444 71 G N -1.250 107.015 108.800 -0.893 0.000 2.418 71 G HA2 -0.294 3.664 3.960 -0.005 0.000 0.217 71 G HA3 -0.294 3.664 3.960 -0.005 0.000 0.217 71 G C 1.568 176.059 174.900 -0.682 0.000 1.158 71 G CA 1.404 45.561 45.100 -1.572 0.000 0.771 71 G HN 0.675 nan 8.290 nan 0.000 0.545 72 H N 0.601 119.402 119.070 -0.448 0.000 2.321 72 H HA -0.013 4.541 4.556 -0.004 0.000 0.300 72 H C 2.605 177.842 175.328 -0.151 0.000 1.087 72 H CA 1.468 57.449 56.048 -0.111 0.000 1.319 72 H CB -0.522 29.166 29.762 -0.122 0.000 1.379 72 H HN 0.108 nan 8.280 nan 0.000 0.501 73 V N 1.258 120.961 119.914 -0.352 0.000 2.261 73 V HA -0.291 3.826 4.120 -0.005 0.000 0.246 73 V C 2.280 178.137 176.094 -0.395 0.000 1.047 73 V CA 2.098 64.172 62.300 -0.376 0.000 1.015 73 V CB -0.549 31.086 31.823 -0.312 0.000 0.642 73 V HN 0.492 nan 8.190 nan 0.000 0.446 74 N N -0.100 118.250 118.700 -0.584 0.000 2.069 74 N HA -0.185 4.553 4.740 -0.005 0.000 0.191 74 N C 1.741 176.765 175.510 -0.811 0.000 1.031 74 N CA 1.884 54.364 53.050 -0.950 0.000 0.852 74 N CB -0.576 36.850 38.487 -1.768 0.000 1.018 74 N HN 0.641 nan 8.380 nan 0.000 0.423 75 H N -0.250 118.421 119.070 -0.665 0.000 2.428 75 H HA 0.171 4.725 4.556 -0.004 0.000 0.296 75 H C 2.102 177.001 175.328 -0.715 0.000 1.062 75 H CA 1.214 56.796 56.048 -0.777 0.000 1.350 75 H CB -0.026 29.049 29.762 -1.144 0.000 1.403 75 H HN 0.110 nan 8.280 nan 0.000 0.533 76 S N -0.287 115.310 115.700 -0.172 0.000 2.368 76 S HA -0.128 4.339 4.470 -0.005 0.000 0.225 76 S C 2.363 176.995 174.600 0.054 0.000 1.030 76 S CA 1.171 59.452 58.200 0.134 0.000 0.999 76 S CB -0.225 63.025 63.200 0.083 0.000 0.844 76 S HN 0.161 nan 8.310 nan 0.000 0.459 77 V N 1.197 121.080 119.914 -0.052 0.000 2.379 77 V HA -0.104 4.013 4.120 -0.005 0.000 0.245 77 V C 1.899 178.043 176.094 0.084 0.000 1.044 77 V CA 1.477 63.784 62.300 0.011 0.000 1.036 77 V CB -0.746 31.058 31.823 -0.031 0.000 0.664 77 V HN 0.435 nan 8.190 nan 0.000 0.453 78 F N 0.349 120.189 119.950 -0.185 0.000 2.091 78 F HA -0.226 4.298 4.527 -0.004 0.000 0.299 78 F C 2.084 177.932 175.800 0.080 0.000 1.103 78 F CA 1.519 59.450 58.000 -0.115 0.000 1.228 78 F CB -0.637 38.154 39.000 -0.349 0.000 0.984 78 F HN 0.207 nan 8.300 nan 0.000 0.477 79 W N 0.498 121.892 121.300 0.157 0.000 2.355 79 W HA -0.168 4.489 4.660 -0.006 0.000 0.309 79 W C 2.476 179.033 176.519 0.064 0.000 1.206 79 W CA 0.897 58.286 57.345 0.072 0.000 1.284 79 W CB -0.558 28.969 29.460 0.112 0.000 1.145 79 W HN -0.146 nan 8.180 nan 0.000 0.502 80 K N 0.391 120.956 120.400 0.274 0.000 2.211 80 K HA -0.095 4.222 4.320 -0.005 0.000 0.203 80 K C 1.273 177.938 176.600 0.108 0.000 1.050 80 K CA 1.114 57.501 56.287 0.165 0.000 0.945 80 K CB -0.470 32.105 32.500 0.125 0.000 0.732 80 K HN 0.343 nan 8.250 nan 0.000 0.451 81 N N -0.018 118.731 118.700 0.081 0.000 2.550 81 N HA -0.026 4.711 4.740 -0.005 0.000 0.186 81 N C 0.180 175.616 175.510 -0.122 0.000 1.110 81 N CA 0.316 53.361 53.050 -0.008 0.000 0.912 81 N CB 0.164 38.697 38.487 0.077 0.000 0.968 81 N HN 0.109 nan 8.380 nan 0.000 0.448 82 M N -0.010 119.569 119.600 -0.034 0.000 2.724 82 M HA 0.657 5.134 4.480 -0.005 0.000 0.310 82 M C -0.992 175.295 176.300 -0.023 0.000 1.217 82 M CA -0.715 54.509 55.300 -0.126 0.000 0.894 82 M CB 2.538 35.058 32.600 -0.134 0.000 1.719 82 M HN -0.179 nan 8.290 nan 0.000 0.479 83 A N 1.193 123.890 122.820 -0.204 0.000 2.599 83 A HA 0.751 5.068 4.320 -0.005 0.000 0.294 83 A C -3.026 174.413 177.584 -0.240 0.000 1.055 83 A CA -1.303 50.629 52.037 -0.176 0.000 0.683 83 A CB 0.912 19.887 19.000 -0.042 0.000 1.278 83 A HN 0.450 nan 8.150 nan 0.000 0.412 84 P HA 0.120 nan 4.420 nan 0.000 0.264 84 P C -0.492 176.765 177.300 -0.071 0.000 1.183 84 P CA 0.262 63.289 63.100 -0.121 0.000 0.763 84 P CB 0.353 32.013 31.700 -0.066 0.000 0.807 85 K N 3.053 123.438 120.400 -0.025 0.000 2.466 85 K HA 0.207 4.524 4.320 -0.005 0.000 0.278 85 K C 1.217 177.818 176.600 0.001 0.000 1.048 85 K CA 1.438 57.712 56.287 -0.021 0.000 1.088 85 K CB -1.063 31.496 32.500 0.098 0.000 0.884 85 K HN 0.701 nan 8.250 nan 0.000 0.478 86 G N 2.314 111.104 108.800 -0.016 0.000 2.218 86 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 86 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 86 G C 0.905 175.802 174.900 -0.004 0.000 0.994 86 G CA 0.237 45.336 45.100 -0.002 0.000 0.637 86 G HN 0.551 nan 8.290 nan 0.000 0.505 87 S N 0.123 115.815 115.700 -0.014 0.000 2.496 87 S HA 0.636 5.103 4.470 -0.005 0.000 0.224 87 S C 0.914 175.514 174.600 -0.000 0.000 0.996 87 S CA 1.400 59.597 58.200 -0.005 0.000 0.927 87 S CB 0.354 63.550 63.200 -0.008 0.000 0.774 87 S HN 1.810 nan 8.310 nan 0.000 0.524 88 A N 1.257 124.075 122.820 -0.003 0.000 2.609 88 A HA 0.698 5.015 4.320 -0.005 0.000 0.291 88 A C -3.186 174.422 177.584 0.039 0.000 1.096 88 A CA -1.740 50.309 52.037 0.021 0.000 0.684 88 A CB 0.260 19.273 19.000 0.022 0.000 1.282 88 A HN -0.006 nan 8.150 nan 0.000 0.412 89 P HA 0.201 nan 4.420 nan 0.000 0.268 89 P C 0.110 177.478 177.300 0.113 0.000 1.204 89 P CA 0.048 63.169 63.100 0.035 0.000 0.768 89 P CB 0.586 32.278 31.700 -0.014 0.000 0.842 90 E N 1.723 121.943 120.200 0.034 0.000 2.516 90 E HA -0.061 4.286 4.350 -0.005 0.000 0.199 90 E C 0.570 177.132 176.600 -0.064 0.000 1.069 90 E CA 0.710 57.154 56.400 0.072 0.000 0.876 90 E CB 0.066 29.770 29.700 0.007 0.000 0.843 90 E HN 0.386 nan 8.360 nan 0.000 0.530 91 R N 0.515 120.797 120.500 -0.364 0.000 2.626 91 R HA 0.302 4.639 4.340 -0.005 0.000 0.274 91 R C -2.892 172.797 176.300 -1.019 0.000 1.031 91 R CA -1.941 53.575 56.100 -0.972 0.000 0.898 91 R CB 1.771 31.602 30.300 -0.782 0.000 1.222 91 R HN -0.216 nan 8.270 nan 0.000 0.455 92 P HA 0.081 nan 4.420 nan 0.000 0.268 92 P C -0.973 176.018 177.300 -0.516 0.000 1.205 92 P CA 0.035 62.590 63.100 -0.909 0.000 0.771 92 P CB 1.198 32.310 31.700 -0.980 0.000 0.858 93 T N 0.634 115.016 114.554 -0.288 0.000 2.838 93 T HA 0.377 4.724 4.350 -0.005 0.000 0.292 93 T C -0.691 173.948 174.700 -0.101 0.000 1.113 93 T CA -0.367 61.621 62.100 -0.187 0.000 1.008 93 T CB 0.534 69.315 68.868 -0.144 0.000 1.259 93 T HN 0.503 nan 8.240 nan 0.000 0.520 94 D N 0.405 120.764 120.400 -0.069 0.000 3.245 94 D HA -0.214 4.423 4.640 -0.005 0.000 0.196 94 D C 1.354 177.657 176.300 0.006 0.000 1.370 94 D CA 1.792 55.779 54.000 -0.022 0.000 1.087 94 D CB -0.826 39.974 40.800 0.000 0.000 0.612 94 D HN 0.796 nan 8.370 nan 0.000 0.704 95 E N 0.623 120.862 120.200 0.065 0.000 2.086 95 E HA -0.187 4.160 4.350 -0.005 0.000 0.200 95 E C 2.163 178.865 176.600 0.169 0.000 1.012 95 E CA 1.837 58.333 56.400 0.160 0.000 0.812 95 E CB -0.494 29.343 29.700 0.227 0.000 0.743 95 E HN 0.430 nan 8.360 nan 0.000 0.453 96 L N 0.969 122.235 121.223 0.072 0.000 2.056 96 L HA 0.112 4.449 4.340 -0.005 0.000 0.207 96 L C 2.312 179.069 176.870 -0.189 0.000 1.078 96 L CA 2.390 57.119 54.840 -0.185 0.000 0.749 96 L CB -1.071 40.931 42.059 -0.094 0.000 0.901 96 L HN 0.267 nan 8.230 nan 0.000 0.433 97 G N -1.066 107.642 108.800 -0.154 0.000 2.418 97 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.217 97 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.217 97 G C 1.589 176.426 174.900 -0.105 0.000 1.158 97 G CA 0.819 45.811 45.100 -0.181 0.000 0.771 97 G HN 0.627 nan 8.290 nan 0.000 0.545 98 A N 1.065 123.845 122.820 -0.066 0.000 1.930 98 A HA 0.328 4.645 4.320 -0.005 0.000 0.217 98 A C 2.790 180.338 177.584 -0.061 0.000 1.175 98 A CA 2.104 54.112 52.037 -0.048 0.000 0.627 98 A CB -0.684 18.306 19.000 -0.017 0.000 0.815 98 A HN 0.750 nan 8.150 nan 0.000 0.443 99 A N -0.115 122.686 122.820 -0.031 0.000 1.930 99 A HA -0.035 4.282 4.320 -0.005 0.000 0.217 99 A C 2.096 179.713 177.584 0.055 0.000 1.175 99 A CA 1.413 53.448 52.037 -0.003 0.000 0.627 99 A CB -0.540 18.498 19.000 0.063 0.000 0.815 99 A HN 0.493 nan 8.150 nan 0.000 0.443 100 I N -0.171 120.450 120.570 0.086 0.000 2.252 100 I HA -0.214 3.953 4.170 -0.005 0.000 0.245 100 I C 1.736 177.997 176.117 0.240 0.000 1.102 100 I CA 1.400 62.866 61.300 0.277 0.000 1.385 100 I CB -0.420 37.661 38.000 0.134 0.000 1.064 100 I HN 0.229 nan 8.210 nan 0.000 0.414 101 D N 0.484 120.921 120.400 0.062 0.000 2.144 101 D HA -0.215 4.422 4.640 -0.005 0.000 0.199 101 D C 1.992 178.263 176.300 -0.048 0.000 0.984 101 D CA 1.091 55.105 54.000 0.023 0.000 0.834 101 D CB -0.163 40.622 40.800 -0.025 0.000 0.955 101 D HN 0.416 nan 8.370 nan 0.000 0.465 102 E N -0.563 119.525 120.200 -0.188 0.000 2.047 102 E HA -0.143 4.205 4.350 -0.005 0.000 0.191 102 E C 1.351 177.692 176.600 -0.431 0.000 0.987 102 E CA 0.801 56.962 56.400 -0.397 0.000 0.799 102 E CB -0.018 29.260 29.700 -0.703 0.000 0.752 102 E HN 0.178 nan 8.360 nan 0.000 0.449 103 F N -1.290 118.625 119.950 -0.058 0.000 2.743 103 F HA 0.152 4.677 4.527 -0.004 0.000 0.297 103 F C 1.015 176.425 175.800 -0.650 0.000 1.131 103 F CA 0.329 58.131 58.000 -0.330 0.000 1.426 103 F CB 0.281 39.040 39.000 -0.401 0.000 1.116 103 F HN 0.035 nan 8.300 nan 0.000 0.583 104 F N -1.664 118.370 119.950 0.141 0.000 2.831 104 F HA 0.453 4.976 4.527 -0.006 0.000 0.334 104 F C 1.858 177.679 175.800 0.036 0.000 1.071 104 F CA 0.325 58.381 58.000 0.093 0.000 1.172 104 F CB 0.483 39.536 39.000 0.089 0.000 1.054 104 F HN -0.026 nan 8.300 nan 0.000 0.572 105 G N 0.656 109.537 108.800 0.135 0.000 2.358 105 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.224 105 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.224 105 G C 0.318 175.256 174.900 0.063 0.000 1.073 105 G CA 0.259 45.401 45.100 0.070 0.000 0.635 105 G HN 0.887 nan 8.290 nan 0.000 0.509 106 S N -1.659 114.100 115.700 0.099 0.000 2.636 106 S HA 0.595 5.062 4.470 -0.005 0.000 0.266 106 S C 0.270 174.914 174.600 0.073 0.000 1.147 106 S CA 0.396 58.636 58.200 0.066 0.000 0.815 106 S CB 0.667 63.885 63.200 0.028 0.000 1.119 106 S HN 1.344 nan 8.310 nan 0.000 0.470 107 F N 1.699 121.578 119.950 -0.119 0.000 2.146 107 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 107 F C 1.822 177.489 175.800 -0.221 0.000 1.096 107 F CA 2.120 59.994 58.000 -0.210 0.000 1.275 107 F CB -0.563 38.269 39.000 -0.279 0.000 1.008 107 F HN 0.695 nan 8.300 nan 0.000 0.480 108 D N 0.260 120.500 120.400 -0.267 0.000 2.123 108 D HA -0.199 4.438 4.640 -0.005 0.000 0.196 108 D C 1.828 177.956 176.300 -0.288 0.000 0.992 108 D CA 1.349 55.141 54.000 -0.347 0.000 0.833 108 D CB -0.489 40.218 40.800 -0.155 0.000 0.954 108 D HN 0.305 nan 8.370 nan 0.000 0.455 109 N N 0.447 119.061 118.700 -0.144 0.000 2.166 109 N HA -0.122 4.615 4.740 -0.005 0.000 0.186 109 N C 1.728 177.188 175.510 -0.084 0.000 1.019 109 N CA 0.475 53.496 53.050 -0.049 0.000 0.856 109 N CB -0.384 38.141 38.487 0.064 0.000 0.993 109 N HN 0.192 nan 8.380 nan 0.000 0.426 110 M N 1.185 120.650 119.600 -0.224 0.000 2.086 110 M HA -0.106 4.372 4.480 -0.005 0.000 0.261 110 M C 1.466 177.553 176.300 -0.355 0.000 1.067 110 M CA 1.555 56.554 55.300 -0.501 0.000 1.116 110 M CB -0.340 31.828 32.600 -0.719 0.000 1.348 110 M HN 0.010 nan 8.290 nan 0.000 0.407 111 K N -0.048 120.019 120.400 -0.555 0.000 2.063 111 K HA -0.125 4.193 4.320 -0.005 0.000 0.208 111 K C 2.020 178.549 176.600 -0.119 0.000 1.048 111 K CA 1.597 57.551 56.287 -0.554 0.000 0.928 111 K CB -0.276 31.550 32.500 -1.125 0.000 0.713 111 K HN 0.460 nan 8.250 nan 0.000 0.442 112 A N 1.202 123.935 122.820 -0.145 0.000 1.902 112 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 112 A C 2.108 179.725 177.584 0.054 0.000 1.181 112 A CA 1.581 53.600 52.037 -0.029 0.000 0.623 112 A CB -0.520 18.453 19.000 -0.045 0.000 0.818 112 A HN 0.373 nan 8.150 nan 0.000 0.443 113 Q N -1.916 117.923 119.800 0.065 0.000 2.079 113 Q HA -0.151 4.186 4.340 -0.005 0.000 0.200 113 Q C 1.865 177.952 176.000 0.145 0.000 0.974 113 Q CA 1.631 57.500 55.803 0.111 0.000 0.840 113 Q CB -0.238 28.598 28.738 0.163 0.000 0.898 113 Q HN 0.646 nan 8.270 nan 0.000 0.430 114 F N 0.619 120.596 119.950 0.045 0.000 2.134 114 F HA -0.179 4.346 4.527 -0.003 0.000 0.299 114 F C 2.129 177.991 175.800 0.103 0.000 1.097 114 F CA 1.853 59.913 58.000 0.099 0.000 1.264 114 F CB -0.335 38.810 39.000 0.241 0.000 1.001 114 F HN 0.028 nan 8.300 nan 0.000 0.479 115 T N 0.308 115.107 114.554 0.408 0.000 2.746 115 T HA -0.150 4.197 4.350 -0.005 0.000 0.267 115 T C 2.205 176.941 174.700 0.061 0.000 1.039 115 T CA 1.294 63.553 62.100 0.265 0.000 1.142 115 T CB -0.760 68.285 68.868 0.296 0.000 0.866 115 T HN 0.350 nan 8.240 nan 0.000 0.444 116 A N 1.404 124.253 122.820 0.050 0.000 1.933 116 A HA 0.156 4.473 4.320 -0.005 0.000 0.218 116 A C 2.614 180.176 177.584 -0.038 0.000 1.175 116 A CA 1.798 53.839 52.037 0.007 0.000 0.628 116 A CB -1.016 17.997 19.000 0.022 0.000 0.814 116 A HN 0.506 nan 8.150 nan 0.000 0.444 117 A N -0.321 122.454 122.820 -0.074 0.000 1.930 117 A HA 0.233 4.550 4.320 -0.005 0.000 0.217 117 A C 2.455 179.924 177.584 -0.192 0.000 1.175 117 A CA 1.861 53.820 52.037 -0.130 0.000 0.627 117 A CB -0.836 18.049 19.000 -0.190 0.000 0.815 117 A HN 0.957 nan 8.150 nan 0.000 0.443 118 A N -0.249 122.412 122.820 -0.265 0.000 1.873 118 A HA -0.062 4.255 4.320 -0.005 0.000 0.215 118 A C 2.400 179.871 177.584 -0.188 0.000 1.186 118 A CA 2.336 54.197 52.037 -0.292 0.000 0.616 118 A CB -1.233 17.553 19.000 -0.356 0.000 0.823 118 A HN 0.741 nan 8.150 nan 0.000 0.442 119 T N -3.496 110.977 114.554 -0.134 0.000 3.067 119 T HA 0.179 4.526 4.350 -0.005 0.000 0.261 119 T C 1.523 176.176 174.700 -0.078 0.000 1.110 119 T CA 1.177 63.211 62.100 -0.109 0.000 1.113 119 T CB -0.121 68.699 68.868 -0.081 0.000 0.917 119 T HN 0.365 nan 8.240 nan 0.000 0.499 120 G N 1.049 109.810 108.800 -0.066 0.000 3.042 120 G HA2 0.319 4.277 3.960 -0.005 0.000 0.212 120 G HA3 0.319 4.277 3.960 -0.005 0.000 0.212 120 G C 0.481 175.352 174.900 -0.048 0.000 1.166 120 G CA -0.577 44.496 45.100 -0.046 0.000 0.767 120 G HN 0.570 nan 8.290 nan 0.000 0.546 121 I N 1.065 121.599 120.570 -0.059 0.000 2.752 121 I HA -0.025 4.142 4.170 -0.005 0.000 0.289 121 I C 0.203 176.258 176.117 -0.104 0.000 1.197 121 I CA 0.483 61.746 61.300 -0.062 0.000 1.432 121 I CB 0.702 38.667 38.000 -0.059 0.000 1.359 121 I HN 0.108 nan 8.210 nan 0.000 0.571 122 Q N 5.739 125.446 119.800 -0.155 0.000 2.571 122 Q HA 0.503 4.841 4.340 -0.005 0.000 0.222 122 Q C 0.381 176.238 176.000 -0.240 0.000 1.167 122 Q CA -0.272 55.424 55.803 -0.178 0.000 0.966 122 Q CB 1.165 29.794 28.738 -0.181 0.000 1.274 122 Q HN 0.964 nan 8.270 nan 0.000 0.552 123 G N 0.631 109.303 108.800 -0.213 0.000 2.352 123 G HA2 -0.150 3.808 3.960 -0.005 0.000 0.324 123 G HA3 -0.150 3.808 3.960 -0.005 0.000 0.324 123 G C -0.752 173.951 174.900 -0.328 0.000 1.249 123 G CA -1.028 43.911 45.100 -0.268 0.000 1.053 123 G HN 0.364 nan 8.290 nan 0.000 0.492 124 S N -0.181 115.213 115.700 -0.510 0.000 2.601 124 S HA 0.806 5.273 4.470 -0.005 0.000 0.271 124 S C 0.765 175.066 174.600 -0.500 0.000 1.305 124 S CA 0.845 58.540 58.200 -0.841 0.000 1.022 124 S CB 1.135 63.221 63.200 -1.857 0.000 0.940 124 S HN 2.170 nan 8.310 nan 0.000 0.525 125 G N 0.238 108.832 108.800 -0.343 0.000 2.325 125 G HA2 0.475 4.432 3.960 -0.005 0.000 0.295 125 G HA3 0.475 4.432 3.960 -0.005 0.000 0.295 125 G C -2.603 172.311 174.900 0.024 0.000 1.274 125 G CA -0.881 44.300 45.100 0.134 0.000 0.857 125 G HN 0.557 nan 8.290 nan 0.000 0.499 126 W N -0.430 120.893 121.300 0.038 0.000 3.033 126 W HA 0.759 5.416 4.660 -0.005 0.000 0.336 126 W C 0.042 176.302 176.519 -0.431 0.000 1.173 126 W CA -0.387 56.829 57.345 -0.215 0.000 1.185 126 W CB 2.358 31.645 29.460 -0.288 0.000 1.425 126 W HN 0.917 nan 8.180 nan 0.000 0.536 127 A N 1.716 124.315 122.820 -0.369 0.000 2.304 127 A HA 0.765 5.082 4.320 -0.005 0.000 0.323 127 A C -0.704 176.487 177.584 -0.656 0.000 1.195 127 A CA -0.510 51.090 52.037 -0.729 0.000 0.826 127 A CB 1.428 19.682 19.000 -1.244 0.000 1.184 127 A HN 0.436 nan 8.150 nan 0.000 0.496 128 S N 1.608 116.978 115.700 -0.550 0.000 2.548 128 S HA 0.572 5.039 4.470 -0.005 0.000 0.276 128 S C -1.558 173.111 174.600 0.115 0.000 1.129 128 S CA -0.468 57.600 58.200 -0.220 0.000 0.931 128 S CB 0.990 63.752 63.200 -0.729 0.000 1.068 128 S HN 0.951 nan 8.310 nan 0.000 0.480 129 L N 6.495 127.933 121.223 0.359 0.000 2.265 129 L HA 0.771 5.108 4.340 -0.005 0.000 0.289 129 L C -0.568 176.471 176.870 0.282 0.000 1.033 129 L CA -0.242 54.816 54.840 0.363 0.000 0.814 129 L CB 1.132 43.415 42.059 0.372 0.000 1.203 129 L HN 0.577 nan 8.230 nan 0.000 0.423 130 V N 2.105 122.182 119.914 0.271 0.000 3.001 130 V HA 0.578 4.695 4.120 -0.005 0.000 0.314 130 V C -1.046 175.236 176.094 0.314 0.000 1.099 130 V CA -0.945 61.516 62.300 0.269 0.000 0.989 130 V CB 1.869 33.816 31.823 0.207 0.000 1.040 130 V HN 0.902 nan 8.190 nan 0.000 0.434 131 W N 3.314 124.700 121.300 0.145 0.000 2.335 131 W HA 0.492 5.152 4.660 -0.000 0.000 0.307 131 W C -1.059 175.493 176.519 0.055 0.000 1.117 131 W CA -0.129 57.290 57.345 0.123 0.000 1.228 131 W CB 1.660 31.217 29.460 0.161 0.000 1.240 131 W HN 0.919 nan 8.180 nan 0.000 0.468 132 D N 8.059 128.049 120.400 -0.683 0.000 2.396 132 D HA 0.242 4.880 4.640 -0.005 0.000 0.225 132 D C -1.809 173.934 176.300 -0.929 0.000 1.121 132 D CA -2.450 51.193 54.000 -0.596 0.000 0.853 132 D CB 1.892 42.416 40.800 -0.461 0.000 1.043 132 D HN 0.072 nan 8.370 nan 0.000 0.500 133 P HA -0.101 nan 4.420 nan 0.000 0.218 133 P C 1.413 178.601 177.300 -0.186 0.000 1.149 133 P CA 0.221 63.177 63.100 -0.241 0.000 0.817 133 P CB 0.283 31.993 31.700 0.016 0.000 0.785 134 L N -0.173 120.937 121.223 -0.188 0.000 2.005 134 L HA 0.076 4.413 4.340 -0.005 0.000 0.207 134 L C 2.154 178.929 176.870 -0.159 0.000 1.072 134 L CA 2.341 57.103 54.840 -0.130 0.000 0.744 134 L CB -1.603 40.392 42.059 -0.106 0.000 0.895 134 L HN -0.045 nan 8.230 nan 0.000 0.433 135 G N -1.778 106.877 108.800 -0.241 0.000 2.880 135 G HA2 -0.072 3.885 3.960 -0.005 0.000 0.209 135 G HA3 -0.072 3.885 3.960 -0.005 0.000 0.209 135 G C 0.507 175.219 174.900 -0.315 0.000 1.157 135 G CA -0.010 44.949 45.100 -0.236 0.000 0.779 135 G HN 0.427 nan 8.290 nan 0.000 0.539 136 K N -0.192 119.915 120.400 -0.489 0.000 3.419 136 K HA -0.214 4.103 4.320 -0.005 0.000 0.272 136 K C 0.230 176.345 176.600 -0.809 0.000 0.973 136 K CA 0.887 56.805 56.287 -0.615 0.000 0.749 136 K CB -1.112 31.383 32.500 -0.007 0.000 1.403 136 K HN 0.808 nan 8.250 nan 0.000 0.456 137 R N -0.971 118.726 120.500 -1.338 0.000 2.752 137 R HA 0.611 4.948 4.340 -0.005 0.000 0.271 137 R C -0.923 174.774 176.300 -1.005 0.000 1.026 137 R CA -1.194 54.037 56.100 -1.448 0.000 0.901 137 R CB 1.112 30.674 30.300 -1.229 0.000 1.243 137 R HN 0.047 nan 8.270 nan 0.000 0.463 138 I N 1.834 121.881 120.570 -0.872 0.000 2.336 138 I HA 0.353 4.520 4.170 -0.005 0.000 0.292 138 I C -0.629 175.455 176.117 -0.056 0.000 0.991 138 I CA -0.905 60.366 61.300 -0.049 0.000 1.227 138 I CB 1.456 39.702 38.000 0.411 0.000 1.366 138 I HN 0.491 nan 8.210 nan 0.000 0.466 139 N N 3.176 121.935 118.700 0.098 0.000 2.381 139 N HA 0.501 5.238 4.740 -0.005 0.000 0.294 139 N C -0.706 174.996 175.510 0.320 0.000 1.216 139 N CA -0.523 52.619 53.050 0.154 0.000 0.803 139 N CB 2.281 40.774 38.487 0.010 0.000 1.372 139 N HN 0.549 nan 8.380 nan 0.000 0.500 140 T N -1.266 113.479 114.554 0.318 0.000 2.824 140 T HA 0.757 5.104 4.350 -0.005 0.000 0.280 140 T C -0.096 174.665 174.700 0.101 0.000 0.995 140 T CA -0.659 61.582 62.100 0.234 0.000 1.009 140 T CB 0.660 69.671 68.868 0.238 0.000 0.955 140 T HN 0.228 nan 8.240 nan 0.000 0.452 141 L N 1.630 122.863 121.223 0.016 0.000 2.333 141 L HA 0.579 4.916 4.340 -0.005 0.000 0.263 141 L C -0.221 176.581 176.870 -0.113 0.000 1.014 141 L CA -1.029 53.818 54.840 0.011 0.000 0.820 141 L CB 2.556 44.709 42.059 0.156 0.000 1.352 141 L HN 0.692 nan 8.230 nan 0.000 0.421 142 Q N 1.735 121.522 119.800 -0.021 0.000 2.401 142 Q HA 0.390 4.727 4.340 -0.005 0.000 0.260 142 Q C -1.520 174.558 176.000 0.129 0.000 1.034 142 Q CA -0.682 55.109 55.803 -0.020 0.000 0.737 142 Q CB 0.880 29.638 28.738 0.032 0.000 1.227 142 Q HN 0.314 nan 8.270 nan 0.000 0.488 143 F N 2.347 122.304 119.950 0.012 0.000 2.418 143 F HA 0.247 4.771 4.527 -0.005 0.000 0.341 143 F C -0.020 175.911 175.800 0.218 0.000 1.120 143 F CA -0.540 57.477 58.000 0.029 0.000 1.232 143 F CB 0.204 39.287 39.000 0.138 0.000 1.175 143 F HN 0.386 nan 8.300 nan 0.000 0.569 144 Y N 1.830 122.296 120.300 0.276 0.000 2.330 144 Y HA 0.298 4.846 4.550 -0.004 0.000 0.336 144 Y C 0.835 176.855 175.900 0.201 0.000 1.036 144 Y CA -1.429 56.757 58.100 0.142 0.000 1.125 144 Y CB 0.396 38.891 38.460 0.060 0.000 1.194 144 Y HN 0.635 nan 8.280 nan 0.000 0.469 145 D N 0.445 121.017 120.400 0.286 0.000 3.996 145 D HA -0.335 4.303 4.640 -0.005 0.000 0.140 145 D C 0.787 177.487 176.300 0.667 0.000 0.829 145 D CA 2.277 56.482 54.000 0.341 0.000 1.111 145 D CB -0.591 40.421 40.800 0.353 0.000 0.516 145 D HN 0.920 nan 8.370 nan 0.000 0.517 146 H N -0.516 118.918 119.070 0.607 0.000 3.266 146 H HA 0.163 4.717 4.556 -0.005 0.000 0.246 146 H C 1.244 176.533 175.328 -0.065 0.000 0.998 146 H CA 0.527 56.721 56.048 0.243 0.000 1.152 146 H CB 0.612 30.294 29.762 -0.134 0.000 1.466 146 H HN 0.224 nan 8.280 nan 0.000 0.481 147 Q N 0.927 120.805 119.800 0.130 0.000 2.159 147 Q HA 0.189 4.526 4.340 -0.005 0.000 0.217 147 Q C -0.734 175.208 176.000 -0.097 0.000 0.818 147 Q CA -0.133 55.637 55.803 -0.056 0.000 1.008 147 Q CB 0.379 29.146 28.738 0.048 0.000 1.148 147 Q HN 0.240 nan 8.270 nan 0.000 0.491 148 N N 1.442 120.107 118.700 -0.058 0.000 2.362 148 N HA 0.244 4.982 4.740 -0.005 0.000 0.299 148 N C -0.601 174.748 175.510 -0.267 0.000 1.170 148 N CA -0.561 52.437 53.050 -0.087 0.000 0.825 148 N CB 0.997 39.538 38.487 0.090 0.000 1.299 148 N HN 0.048 nan 8.380 nan 0.000 0.502 149 N N -0.291 118.218 118.700 -0.318 0.000 2.814 149 N HA -0.159 4.578 4.740 -0.005 0.000 0.247 149 N C -1.591 173.786 175.510 -0.222 0.000 1.089 149 N CA 0.616 53.421 53.050 -0.408 0.000 0.682 149 N CB -1.384 36.504 38.487 -0.998 0.000 0.970 149 N HN 0.608 nan 8.380 nan 0.000 0.554 150 L N -2.955 118.142 121.223 -0.211 0.000 2.505 150 L HA 0.907 5.244 4.340 -0.005 0.000 0.259 150 L C -2.491 174.300 176.870 -0.132 0.000 0.952 150 L CA -1.643 53.101 54.840 -0.161 0.000 0.840 150 L CB 1.616 43.449 42.059 -0.376 0.000 1.358 150 L HN -0.227 nan 8.230 nan 0.000 0.409 151 P HA 0.507 nan 4.420 nan 0.000 0.282 151 P C -0.523 176.734 177.300 -0.071 0.000 1.249 151 P CA -0.269 62.791 63.100 -0.067 0.000 0.806 151 P CB 1.402 33.072 31.700 -0.051 0.000 0.984 152 A N 1.662 124.444 122.820 -0.063 0.000 2.483 152 A HA 0.459 4.776 4.320 -0.005 0.000 0.238 152 A C 1.410 178.972 177.584 -0.037 0.000 1.070 152 A CA 0.616 52.620 52.037 -0.055 0.000 0.770 152 A CB -0.997 17.977 19.000 -0.043 0.000 1.008 152 A HN 0.936 nan 8.150 nan 0.000 0.497 153 G N 0.978 109.764 108.800 -0.023 0.000 2.176 153 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.253 153 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.253 153 G C 0.457 175.368 174.900 0.020 0.000 0.979 153 G CA 0.331 45.431 45.100 0.001 0.000 0.641 153 G HN 1.239 nan 8.290 nan 0.000 0.530 154 S N 1.275 116.982 115.700 0.012 0.000 2.516 154 S HA 0.504 4.971 4.470 -0.005 0.000 0.282 154 S C 0.583 175.245 174.600 0.102 0.000 1.286 154 S CA -0.064 58.168 58.200 0.053 0.000 1.066 154 S CB 0.862 64.101 63.200 0.065 0.000 0.884 154 S HN 0.308 nan 8.310 nan 0.000 0.491 155 I N 6.302 126.976 120.570 0.173 0.000 2.297 155 I HA 0.284 4.451 4.170 -0.005 0.000 0.291 155 I C -2.099 174.147 176.117 0.214 0.000 1.033 155 I CA -3.153 58.268 61.300 0.201 0.000 1.253 155 I CB 0.609 38.783 38.000 0.289 0.000 1.396 155 I HN 0.298 nan 8.210 nan 0.000 0.476 156 P HA 0.211 nan 4.420 nan 0.000 0.276 156 P C 0.249 177.649 177.300 0.167 0.000 1.243 156 P CA -0.081 63.111 63.100 0.153 0.000 0.768 156 P CB 1.690 33.440 31.700 0.084 0.000 0.856 157 L N 2.418 123.764 121.223 0.205 0.000 2.433 157 L HA 0.297 4.635 4.340 -0.005 0.000 0.200 157 L C 0.715 177.695 176.870 0.183 0.000 1.059 157 L CA 0.390 55.362 54.840 0.219 0.000 0.835 157 L CB 0.059 42.293 42.059 0.291 0.000 1.076 157 L HN 0.269 nan 8.230 nan 0.000 0.481 158 L N 0.441 121.784 121.223 0.200 0.000 2.470 158 L HA 0.440 4.778 4.340 -0.005 0.000 0.268 158 L C -1.433 175.609 176.870 0.287 0.000 0.964 158 L CA -0.083 54.874 54.840 0.195 0.000 0.839 158 L CB 1.855 43.987 42.059 0.121 0.000 1.276 158 L HN 0.023 nan 8.230 nan 0.000 0.403 159 Q N 4.259 124.252 119.800 0.321 0.000 2.394 159 Q HA 0.642 4.980 4.340 -0.005 0.000 0.273 159 Q C -1.730 174.491 176.000 0.368 0.000 1.089 159 Q CA -1.024 54.965 55.803 0.310 0.000 0.812 159 Q CB 3.296 32.115 28.738 0.136 0.000 1.353 159 Q HN 0.596 nan 8.270 nan 0.000 0.438 160 L N 1.874 123.135 121.223 0.064 0.000 2.404 160 L HA 0.365 4.702 4.340 -0.005 0.000 0.272 160 L C -1.155 175.292 176.870 -0.705 0.000 0.980 160 L CA -0.415 54.113 54.840 -0.520 0.000 0.836 160 L CB 1.565 43.014 42.059 -1.016 0.000 1.238 160 L HN 0.468 nan 8.230 nan 0.000 0.408 161 D N 5.176 124.776 120.400 -1.333 0.000 2.358 161 D HA 0.135 4.772 4.640 -0.005 0.000 0.258 161 D C 0.442 176.306 176.300 -0.726 0.000 1.223 161 D CA 0.066 52.993 54.000 -1.788 0.000 0.886 161 D CB 0.850 40.543 40.800 -1.846 0.000 1.120 161 D HN 0.478 nan 8.370 nan 0.000 0.482 162 M N 2.923 122.164 119.600 -0.598 0.000 2.404 162 M HA 0.125 4.602 4.480 -0.005 0.000 0.271 162 M C -0.522 175.768 176.300 -0.017 0.000 1.128 162 M CA -0.481 54.729 55.300 -0.149 0.000 0.982 162 M CB -0.642 31.849 32.600 -0.182 0.000 1.445 162 M HN 0.330 nan 8.290 nan 0.000 0.495 163 W N 1.712 122.692 121.300 -0.534 0.000 2.158 163 W HA 0.086 4.743 4.660 -0.005 0.000 0.339 163 W C 1.522 177.626 176.519 -0.691 0.000 1.294 163 W CA 0.049 57.032 57.345 -0.603 0.000 1.231 163 W CB 0.314 29.206 29.460 -0.947 0.000 1.143 163 W HN 0.302 nan 8.180 nan 0.000 0.571 164 E N 0.436 120.356 120.200 -0.466 0.000 2.160 164 E HA -0.296 4.051 4.350 -0.005 0.000 0.195 164 E C 1.984 178.125 176.600 -0.765 0.000 0.991 164 E CA 1.749 57.655 56.400 -0.823 0.000 0.810 164 E CB -0.274 29.114 29.700 -0.520 0.000 0.742 164 E HN 0.633 nan 8.360 nan 0.000 0.466 165 H N -0.702 118.156 119.070 -0.352 0.000 2.489 165 H HA 0.090 4.644 4.556 -0.005 0.000 0.293 165 H C 1.812 176.892 175.328 -0.413 0.000 1.066 165 H CA 0.832 56.682 56.048 -0.330 0.000 1.305 165 H CB -0.033 29.487 29.762 -0.403 0.000 1.386 165 H HN 0.130 nan 8.280 nan 0.000 0.551 166 A N 0.928 123.490 122.820 -0.430 0.000 2.119 166 A HA 0.035 4.353 4.320 -0.005 0.000 0.216 166 A C 1.532 178.990 177.584 -0.209 0.000 1.152 166 A CA 0.951 52.838 52.037 -0.250 0.000 0.708 166 A CB -0.573 18.329 19.000 -0.163 0.000 0.805 166 A HN 0.648 nan 8.150 nan 0.000 0.460 167 F N -6.769 112.968 119.950 -0.354 0.000 2.964 167 F HA 0.352 4.877 4.527 -0.005 0.000 0.371 167 F C 1.297 177.077 175.800 -0.033 0.000 1.026 167 F CA -0.708 57.081 58.000 -0.353 0.000 1.106 167 F CB -0.167 38.232 39.000 -1.003 0.000 1.135 167 F HN -0.032 nan 8.300 nan 0.000 0.557 168 Y N 1.961 121.959 120.300 -0.504 0.000 2.165 168 Y HA -0.144 4.403 4.550 -0.005 0.000 0.286 168 Y C 2.181 178.060 175.900 -0.035 0.000 1.155 168 Y CA 2.414 60.377 58.100 -0.228 0.000 1.164 168 Y CB -0.261 37.997 38.460 -0.336 0.000 0.978 168 Y HN 0.151 nan 8.280 nan 0.000 0.513 169 L N -0.411 120.869 121.223 0.094 0.000 2.187 169 L HA -0.269 4.069 4.340 -0.005 0.000 0.213 169 L C 2.420 179.282 176.870 -0.014 0.000 1.100 169 L CA 1.849 56.725 54.840 0.061 0.000 0.765 169 L CB -0.372 41.729 42.059 0.071 0.000 0.904 169 L HN 0.362 nan 8.230 nan 0.000 0.437 170 Q N -1.365 118.415 119.800 -0.034 0.000 2.387 170 Q HA -0.060 4.278 4.340 -0.005 0.000 0.208 170 Q C 1.564 177.359 176.000 -0.341 0.000 0.935 170 Q CA 0.518 56.201 55.803 -0.200 0.000 0.891 170 Q CB 0.267 28.854 28.738 -0.251 0.000 1.007 170 Q HN 0.436 nan 8.270 nan 0.000 0.548 171 Y N 0.324 120.650 120.300 0.044 0.000 2.458 171 Y HA 0.218 4.765 4.550 -0.005 0.000 0.256 171 Y C 0.477 176.329 175.900 -0.080 0.000 1.159 171 Y CA -0.165 57.958 58.100 0.038 0.000 1.261 171 Y CB 0.647 39.181 38.460 0.123 0.000 1.119 171 Y HN 0.005 nan 8.280 nan 0.000 0.524 172 K N 0.287 120.567 120.400 -0.200 0.000 1.844 172 K HA -0.317 4.000 4.320 -0.005 0.000 0.160 172 K C 0.962 177.209 176.600 -0.589 0.000 1.448 172 K CA 1.802 57.637 56.287 -0.752 0.000 0.446 172 K CB -1.446 30.828 32.500 -0.376 0.000 0.635 172 K HN 0.423 nan 8.250 nan 0.000 0.848 173 N N 0.971 119.509 118.700 -0.270 0.000 2.467 173 N HA -0.027 4.710 4.740 -0.005 0.000 0.184 173 N C 0.018 175.582 175.510 0.091 0.000 1.106 173 N CA 0.871 53.973 53.050 0.086 0.000 0.892 173 N CB 0.106 38.662 38.487 0.115 0.000 0.969 173 N HN 0.171 nan 8.380 nan 0.000 0.454 174 V N 2.271 122.215 119.914 0.050 0.000 2.149 174 V HA 0.086 4.203 4.120 -0.005 0.000 0.245 174 V C 1.405 177.451 176.094 -0.080 0.000 1.349 174 V CA -0.173 62.141 62.300 0.023 0.000 1.289 174 V CB -0.325 31.540 31.823 0.071 0.000 1.401 174 V HN 0.165 nan 8.190 nan 0.000 0.501 175 K N 2.935 123.211 120.400 -0.206 0.000 2.103 175 K HA -0.124 4.193 4.320 -0.005 0.000 0.207 175 K C 2.264 178.694 176.600 -0.283 0.000 1.048 175 K CA 1.413 57.421 56.287 -0.464 0.000 0.930 175 K CB -0.168 32.091 32.500 -0.402 0.000 0.716 175 K HN 0.745 nan 8.250 nan 0.000 0.444 176 G N 1.699 110.410 108.800 -0.149 0.000 2.422 176 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 176 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 176 G C 0.979 175.831 174.900 -0.081 0.000 1.146 176 G CA 1.003 46.051 45.100 -0.087 0.000 0.769 176 G HN 0.203 nan 8.290 nan 0.000 0.547 177 D N -0.886 119.466 120.400 -0.080 0.000 2.183 177 D HA -0.076 4.562 4.640 -0.005 0.000 0.203 177 D C 1.884 177.958 176.300 -0.375 0.000 0.969 177 D CA 0.520 54.484 54.000 -0.059 0.000 0.842 177 D CB -0.256 40.634 40.800 0.150 0.000 0.957 177 D HN 0.383 nan 8.370 nan 0.000 0.484 178 Y N 1.702 121.498 120.300 -0.840 0.000 2.163 178 Y HA -0.184 4.363 4.550 -0.004 0.000 0.288 178 Y C 2.083 177.740 175.900 -0.405 0.000 1.136 178 Y CA 1.010 58.468 58.100 -1.071 0.000 1.147 178 Y CB -0.580 37.373 38.460 -0.845 0.000 0.987 178 Y HN -0.193 nan 8.280 nan 0.000 0.509 179 V N 1.309 120.931 119.914 -0.487 0.000 2.343 179 V HA -0.305 3.813 4.120 -0.005 0.000 0.247 179 V C 2.492 178.557 176.094 -0.048 0.000 1.051 179 V CA 2.351 64.410 62.300 -0.402 0.000 1.036 179 V CB -0.817 30.876 31.823 -0.217 0.000 0.654 179 V HN 0.362 nan 8.190 nan 0.000 0.451 180 K N 0.183 120.622 120.400 0.064 0.000 2.063 180 K HA -0.185 4.132 4.320 -0.005 0.000 0.208 180 K C 2.320 179.055 176.600 0.226 0.000 1.048 180 K CA 1.929 58.357 56.287 0.235 0.000 0.928 180 K CB -0.199 32.389 32.500 0.146 0.000 0.713 180 K HN 0.459 nan 8.250 nan 0.000 0.442 181 S N 0.070 115.857 115.700 0.144 0.000 2.383 181 S HA -0.145 4.322 4.470 -0.005 0.000 0.227 181 S C 1.222 175.914 174.600 0.153 0.000 1.026 181 S CA 1.077 59.432 58.200 0.258 0.000 0.981 181 S CB -0.375 63.074 63.200 0.414 0.000 0.818 181 S HN 0.550 nan 8.310 nan 0.000 0.472 182 W N 1.425 122.622 121.300 -0.173 0.000 2.342 182 W HA -0.141 4.517 4.660 -0.003 0.000 0.297 182 W C 1.382 177.731 176.519 -0.283 0.000 1.213 182 W CA 1.016 58.185 57.345 -0.293 0.000 1.251 182 W CB -0.635 28.477 29.460 -0.580 0.000 1.136 182 W HN 0.324 nan 8.180 nan 0.000 0.526 183 W N 1.013 122.186 121.300 -0.212 0.000 2.341 183 W HA -0.255 4.402 4.660 -0.006 0.000 0.283 183 W C 2.214 178.467 176.519 -0.444 0.000 1.215 183 W CA 1.188 58.297 57.345 -0.394 0.000 1.211 183 W CB -0.802 28.604 29.460 -0.089 0.000 1.131 183 W HN -0.135 nan 8.180 nan 0.000 0.552 184 N N 0.155 118.711 118.700 -0.240 0.000 2.381 184 N HA -0.114 4.624 4.740 -0.005 0.000 0.182 184 N C 1.425 176.608 175.510 -0.545 0.000 1.025 184 N CA 1.866 54.642 53.050 -0.455 0.000 0.888 184 N CB -0.314 37.606 38.487 -0.945 0.000 0.965 184 N HN 0.229 nan 8.380 nan 0.000 0.438 185 V N -2.223 117.333 119.914 -0.595 0.000 3.319 185 V HA 0.273 4.390 4.120 -0.005 0.000 0.317 185 V C 0.600 176.338 176.094 -0.593 0.000 1.411 185 V CA -0.368 61.631 62.300 -0.502 0.000 1.112 185 V CB -0.119 31.485 31.823 -0.365 0.000 1.031 185 V HN -0.251 nan 8.190 nan 0.000 0.448 186 V N 2.668 122.110 119.914 -0.787 0.000 2.529 186 V HA 0.061 4.178 4.120 -0.005 0.000 0.292 186 V C 0.794 176.426 176.094 -0.770 0.000 1.028 186 V CA 0.419 62.125 62.300 -0.989 0.000 1.074 186 V CB 0.388 31.396 31.823 -1.357 0.000 0.958 186 V HN 0.748 nan 8.190 nan 0.000 0.481 187 N N 3.902 122.259 118.700 -0.572 0.000 2.719 187 N HA 0.111 4.848 4.740 -0.005 0.000 0.243 187 N C 0.595 175.937 175.510 -0.279 0.000 1.104 187 N CA -0.477 52.388 53.050 -0.308 0.000 0.981 187 N CB 0.242 38.644 38.487 -0.142 0.000 1.290 187 N HN 0.757 nan 8.380 nan 0.000 0.513 188 W N 1.682 122.942 121.300 -0.066 0.000 2.421 188 W HA -0.106 4.551 4.660 -0.005 0.000 0.270 188 W C 1.543 178.051 176.519 -0.019 0.000 1.233 188 W CA -0.162 57.154 57.345 -0.048 0.000 1.226 188 W CB 0.236 29.645 29.460 -0.085 0.000 1.121 188 W HN 0.530 nan 8.180 nan 0.000 0.579 189 D N -0.119 120.376 120.400 0.158 0.000 2.144 189 D HA -0.185 4.452 4.640 -0.005 0.000 0.200 189 D C 1.484 177.842 176.300 0.098 0.000 0.978 189 D CA 1.744 55.812 54.000 0.113 0.000 0.833 189 D CB -0.541 40.302 40.800 0.071 0.000 0.961 189 D HN 0.249 nan 8.370 nan 0.000 0.470 190 D N 0.177 120.617 120.400 0.067 0.000 2.117 190 D HA -0.118 4.519 4.640 -0.005 0.000 0.198 190 D C 2.047 178.404 176.300 0.096 0.000 0.982 190 D CA 0.732 54.770 54.000 0.064 0.000 0.828 190 D CB 0.216 41.039 40.800 0.038 0.000 0.967 190 D HN -0.092 nan 8.370 nan 0.000 0.464 191 V N 0.786 120.766 119.914 0.110 0.000 2.343 191 V HA -0.191 3.926 4.120 -0.005 0.000 0.247 191 V C 2.582 178.817 176.094 0.235 0.000 1.051 191 V CA 1.693 64.100 62.300 0.178 0.000 1.036 191 V CB -0.971 30.993 31.823 0.235 0.000 0.654 191 V HN 0.353 nan 8.190 nan 0.000 0.451 192 A N -0.114 122.844 122.820 0.230 0.000 1.933 192 A HA -0.184 4.133 4.320 -0.005 0.000 0.218 192 A C 2.164 179.872 177.584 0.207 0.000 1.175 192 A CA 2.019 54.196 52.037 0.233 0.000 0.628 192 A CB -0.527 18.577 19.000 0.174 0.000 0.814 192 A HN 0.454 nan 8.150 nan 0.000 0.444 193 L N -0.177 121.130 121.223 0.140 0.000 2.056 193 L HA -0.087 4.250 4.340 -0.005 0.000 0.207 193 L C 2.415 179.334 176.870 0.081 0.000 1.078 193 L CA 1.842 56.735 54.840 0.089 0.000 0.749 193 L CB -0.513 41.587 42.059 0.067 0.000 0.901 193 L HN 0.336 nan 8.230 nan 0.000 0.433 194 R N -1.705 118.865 120.500 0.117 0.000 2.115 194 R HA -0.163 4.174 4.340 -0.005 0.000 0.230 194 R C 2.200 178.569 176.300 0.116 0.000 1.111 194 R CA 1.535 57.700 56.100 0.109 0.000 0.976 194 R CB -0.579 29.802 30.300 0.136 0.000 0.870 194 R HN 0.354 nan 8.270 nan 0.000 0.445 195 F N 1.479 121.429 119.950 0.000 0.000 2.113 195 F HA -0.133 4.389 4.527 -0.008 0.000 0.297 195 F C 2.152 177.842 175.800 -0.182 0.000 1.103 195 F CA 1.357 59.315 58.000 -0.071 0.000 1.248 195 F CB -0.344 38.665 39.000 0.015 0.000 0.999 195 F HN -0.166 nan 8.300 nan 0.000 0.475 196 S N 0.172 115.751 115.700 -0.200 0.000 2.368 196 S HA -0.196 4.271 4.470 -0.005 0.000 0.225 196 S C 1.808 176.237 174.600 -0.286 0.000 1.030 196 S CA 1.606 59.627 58.200 -0.299 0.000 0.999 196 S CB -0.435 62.702 63.200 -0.104 0.000 0.844 196 S HN 0.515 nan 8.310 nan 0.000 0.459 197 E N 0.916 121.012 120.200 -0.172 0.000 2.274 197 E HA 0.041 4.388 4.350 -0.005 0.000 0.194 197 E C 2.145 178.638 176.600 -0.178 0.000 0.996 197 E CA 0.676 56.995 56.400 -0.134 0.000 0.840 197 E CB -0.126 29.541 29.700 -0.056 0.000 0.772 197 E HN 0.508 nan 8.360 nan 0.000 0.491 198 A N 1.412 124.065 122.820 -0.278 0.000 1.898 198 A HA -0.082 4.235 4.320 -0.005 0.000 0.214 198 A C 2.029 179.238 177.584 -0.625 0.000 1.183 198 A CA 0.633 52.463 52.037 -0.345 0.000 0.622 198 A CB -0.174 18.638 19.000 -0.314 0.000 0.824 198 A HN 0.031 nan 8.150 nan 0.000 0.444 199 R N -0.114 119.823 120.500 -0.938 0.000 2.159 199 R HA -0.123 4.214 4.340 -0.005 0.000 0.237 199 R C 1.799 177.910 176.300 -0.316 0.000 1.131 199 R CA 1.610 57.198 56.100 -0.854 0.000 0.982 199 R CB -0.485 29.272 30.300 -0.905 0.000 0.868 199 R HN 0.581 nan 8.270 nan 0.000 0.453 200 V N -2.958 116.810 119.914 -0.244 0.000 3.541 200 V HA 0.376 4.494 4.120 -0.005 0.000 0.267 200 V C 0.847 176.915 176.094 -0.044 0.000 1.213 200 V CA 0.141 62.373 62.300 -0.113 0.000 1.149 200 V CB -0.734 31.026 31.823 -0.105 0.000 0.822 200 V HN 0.343 nan 8.190 nan 0.000 0.462 201 A N 0.000 122.802 122.820 -0.029 0.000 2.254 201 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 201 A CA 0.000 52.056 52.037 0.031 0.000 0.836 201 A CB 0.000 19.039 19.000 0.066 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486