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 2wye_1_A DATA FIRST_RESID 6 DATA SEQUENCE TGLAADIRWT AYGVPHIRAK DERGLGYGIG YAYARDNAcL LAEEIVTARG DATA SEQUENCE ERARYFGSEG KSSAELDNLP SDIFYAWLNQ PEALQAFWQA QTPAVRQLLE DATA SEQUENCE GYAAGFNRFL READGKTTSc LGQPWLRAIA TDDLLRLTRR LLVEGGVGQF DATA SEQUENCE ADALVAAAPP GAEK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.652 174.700 -0.080 0.000 1.109 6 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 6 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 7 G N 0.860 109.605 108.800 -0.093 0.000 2.198 7 G HA2 -0.158 3.803 3.960 0.001 0.000 0.257 7 G HA3 -0.158 3.803 3.960 0.001 0.000 0.257 7 G C -0.311 174.512 174.900 -0.128 0.000 1.042 7 G CA 0.514 45.565 45.100 -0.083 0.000 0.791 7 G HN 0.832 nan 8.290 nan 0.000 0.502 8 L N 0.137 121.212 121.223 -0.246 0.000 2.305 8 L HA 0.820 5.161 4.340 0.001 0.000 0.284 8 L C 0.341 176.958 176.870 -0.421 0.000 1.013 8 L CA -0.130 54.443 54.840 -0.445 0.000 0.819 8 L CB 1.954 43.464 42.059 -0.916 0.000 1.227 8 L HN 0.531 nan 8.230 nan 0.000 0.417 9 A N 3.101 125.823 122.820 -0.163 0.000 2.540 9 A HA 0.948 5.269 4.320 0.001 0.000 0.297 9 A C -1.332 176.320 177.584 0.112 0.000 1.056 9 A CA -0.246 51.796 52.037 0.010 0.000 0.700 9 A CB 1.810 20.803 19.000 -0.012 0.000 1.280 9 A HN 0.750 nan 8.150 nan 0.000 0.398 10 A N 1.153 124.069 122.820 0.159 0.000 2.539 10 A HA 0.786 5.107 4.320 0.001 0.000 0.296 10 A C -1.498 176.098 177.584 0.019 0.000 1.073 10 A CA -0.317 51.774 52.037 0.090 0.000 0.700 10 A CB 1.626 20.692 19.000 0.110 0.000 1.296 10 A HN 0.945 nan 8.150 nan 0.000 0.405 11 D N 0.761 121.152 120.400 -0.015 0.000 2.308 11 D HA 0.632 5.272 4.640 0.001 0.000 0.242 11 D C -0.948 175.288 176.300 -0.106 0.000 1.059 11 D CA -0.047 53.926 54.000 -0.045 0.000 0.830 11 D CB 0.721 41.505 40.800 -0.026 0.000 1.161 11 D HN 0.408 nan 8.370 nan 0.000 0.494 12 I N 3.600 124.062 120.570 -0.181 0.000 2.436 12 I HA 0.449 4.619 4.170 0.001 0.000 0.289 12 I C 0.087 175.969 176.117 -0.392 0.000 1.010 12 I CA -0.863 60.198 61.300 -0.398 0.000 1.098 12 I CB 1.760 39.332 38.000 -0.712 0.000 1.266 12 I HN 0.178 nan 8.210 nan 0.000 0.434 13 R N 5.516 125.825 120.500 -0.319 0.000 2.514 13 R HA 0.482 4.822 4.340 0.001 0.000 0.301 13 R C -1.479 174.760 176.300 -0.102 0.000 0.962 13 R CA -0.664 55.361 56.100 -0.126 0.000 0.882 13 R CB 2.217 32.474 30.300 -0.071 0.000 1.143 13 R HN 0.528 nan 8.270 nan 0.000 0.452 14 W N 2.355 123.727 121.300 0.120 0.000 2.529 14 W HA 0.244 4.905 4.660 0.001 0.000 0.321 14 W C 0.374 176.952 176.519 0.097 0.000 1.047 14 W CA -0.537 56.894 57.345 0.144 0.000 1.216 14 W CB 2.215 31.718 29.460 0.072 0.000 1.357 14 W HN 0.608 nan 8.180 nan 0.000 0.489 15 T N -0.456 114.309 114.554 0.351 0.000 2.876 15 T HA 0.687 5.037 4.350 0.001 0.000 0.277 15 T C 0.431 175.173 174.700 0.070 0.000 0.997 15 T CA -0.753 61.446 62.100 0.165 0.000 0.966 15 T CB 0.776 69.745 68.868 0.168 0.000 1.312 15 T HN 0.453 nan 8.240 nan 0.000 0.598 16 A N -0.111 122.637 122.820 -0.119 0.000 2.586 16 A HA 0.361 4.681 4.320 0.001 0.000 0.231 16 A C 0.128 177.466 177.584 -0.410 0.000 1.055 16 A CA 0.123 51.880 52.037 -0.467 0.000 0.756 16 A CB -1.377 17.085 19.000 -0.897 0.000 0.988 16 A HN 1.323 nan 8.150 nan 0.000 0.509 17 Y N -0.906 119.434 120.300 0.067 0.000 4.841 17 Y HA -0.227 4.323 4.550 0.001 0.000 0.242 17 Y C 1.547 177.488 175.900 0.068 0.000 1.002 17 Y CA 1.320 59.452 58.100 0.053 0.000 2.011 17 Y CB -1.916 36.574 38.460 0.050 0.000 1.554 17 Y HN 2.393 nan 8.280 nan 0.000 0.618 18 G N -0.885 108.013 108.800 0.164 0.000 2.198 18 G HA2 -0.143 3.818 3.960 0.001 0.000 0.257 18 G HA3 -0.143 3.818 3.960 0.001 0.000 0.257 18 G C -0.172 174.930 174.900 0.336 0.000 1.042 18 G CA -0.122 45.097 45.100 0.199 0.000 0.791 18 G HN 0.728 nan 8.290 nan 0.000 0.502 19 V N 2.614 122.703 119.914 0.291 0.000 2.427 19 V HA 0.393 4.514 4.120 0.001 0.000 0.268 19 V C -1.050 175.097 176.094 0.089 0.000 1.046 19 V CA -0.931 61.470 62.300 0.167 0.000 0.970 19 V CB 1.208 33.099 31.823 0.113 0.000 1.001 19 V HN 0.338 nan 8.190 nan 0.000 0.476 20 P HA 0.344 nan 4.420 nan 0.000 0.286 20 P C -0.983 176.038 177.300 -0.465 0.000 1.261 20 P CA -0.404 62.468 63.100 -0.380 0.000 0.821 20 P CB 0.936 32.418 31.700 -0.363 0.000 1.013 21 H N 2.882 121.785 119.070 -0.277 0.000 2.762 21 H HA 0.383 4.939 4.556 0.001 0.000 0.310 21 H C -0.267 174.944 175.328 -0.195 0.000 1.004 21 H CA -0.540 55.411 56.048 -0.162 0.000 1.267 21 H CB 0.835 30.532 29.762 -0.108 0.000 1.437 21 H HN 0.276 nan 8.280 nan 0.000 0.498 22 I N 3.400 123.928 120.570 -0.071 0.000 2.336 22 I HA 0.249 4.420 4.170 0.001 0.000 0.292 22 I C 0.419 176.523 176.117 -0.023 0.000 0.991 22 I CA -0.149 61.105 61.300 -0.076 0.000 1.227 22 I CB 1.009 38.971 38.000 -0.063 0.000 1.366 22 I HN 0.274 nan 8.210 nan 0.000 0.466 23 R N 4.863 125.349 120.500 -0.023 0.000 2.494 23 R HA 0.909 5.249 4.340 0.001 0.000 0.305 23 R C -0.989 175.315 176.300 0.007 0.000 0.959 23 R CA -0.758 55.341 56.100 -0.003 0.000 0.864 23 R CB 2.113 32.409 30.300 -0.007 0.000 1.159 23 R HN 0.769 nan 8.270 nan 0.000 0.446 24 A N 1.576 124.406 122.820 0.017 0.000 2.609 24 A HA 0.289 4.610 4.320 0.001 0.000 0.291 24 A C -0.152 177.444 177.584 0.020 0.000 1.096 24 A CA -0.857 51.195 52.037 0.025 0.000 0.684 24 A CB 1.479 20.506 19.000 0.044 0.000 1.282 24 A HN 0.826 nan 8.150 nan 0.000 0.412 25 K N -0.394 120.016 120.400 0.017 0.000 2.426 25 K HA 0.222 4.543 4.320 0.001 0.000 0.193 25 K C -0.299 176.309 176.600 0.013 0.000 1.028 25 K CA 1.195 57.489 56.287 0.011 0.000 1.047 25 K CB -0.059 32.445 32.500 0.006 0.000 0.821 25 K HN 0.711 nan 8.250 nan 0.000 0.513 26 D N -1.171 119.241 120.400 0.020 0.000 2.692 26 D HA 0.085 4.726 4.640 0.001 0.000 0.303 26 D C -0.100 176.222 176.300 0.036 0.000 1.278 26 D CA -0.789 53.224 54.000 0.022 0.000 0.852 26 D CB 0.766 41.576 40.800 0.016 0.000 1.375 26 D HN -0.158 nan 8.370 nan 0.000 0.453 27 E N -0.329 119.894 120.200 0.038 0.000 2.110 27 E HA -0.031 4.320 4.350 0.001 0.000 0.193 27 E C 1.830 178.479 176.600 0.082 0.000 0.988 27 E CA 1.296 57.730 56.400 0.056 0.000 0.804 27 E CB -0.028 29.700 29.700 0.046 0.000 0.745 27 E HN 0.348 nan 8.360 nan 0.000 0.458 28 R N -0.350 120.193 120.500 0.071 0.000 2.083 28 R HA -0.089 4.252 4.340 0.001 0.000 0.237 28 R C 2.473 178.835 176.300 0.103 0.000 1.137 28 R CA 1.380 57.531 56.100 0.085 0.000 0.951 28 R CB -0.666 29.660 30.300 0.044 0.000 0.851 28 R HN 0.281 nan 8.270 nan 0.000 0.434 29 G N 1.040 109.882 108.800 0.071 0.000 2.422 29 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 29 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 29 G C 1.347 176.334 174.900 0.145 0.000 1.146 29 G CA 0.297 45.455 45.100 0.097 0.000 0.769 29 G HN 0.145 nan 8.290 nan 0.000 0.547 30 L N 1.382 122.670 121.223 0.107 0.000 2.017 30 L HA 0.146 4.487 4.340 0.001 0.000 0.208 30 L C 2.873 179.823 176.870 0.132 0.000 1.073 30 L CA 2.306 57.204 54.840 0.097 0.000 0.745 30 L CB -0.893 41.209 42.059 0.073 0.000 0.894 30 L HN 0.172 nan 8.230 nan 0.000 0.432 31 G N -1.977 106.925 108.800 0.170 0.000 2.422 31 G HA2 -0.370 3.590 3.960 0.001 0.000 0.218 31 G HA3 -0.370 3.590 3.960 0.001 0.000 0.218 31 G C 1.532 176.566 174.900 0.223 0.000 1.146 31 G CA 0.920 46.155 45.100 0.225 0.000 0.769 31 G HN 0.475 nan 8.290 nan 0.000 0.547 32 Y N 1.982 122.335 120.300 0.088 0.000 2.114 32 Y HA -0.120 4.430 4.550 0.001 0.000 0.282 32 Y C 2.794 178.733 175.900 0.065 0.000 1.165 32 Y CA 1.606 59.751 58.100 0.075 0.000 1.148 32 Y CB -0.656 37.837 38.460 0.056 0.000 0.972 32 Y HN 0.125 nan 8.280 nan 0.000 0.504 33 G N -0.153 108.697 108.800 0.084 0.000 2.402 33 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 33 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 33 G C 1.785 176.680 174.900 -0.008 0.000 1.162 33 G CA 1.194 46.285 45.100 -0.014 0.000 0.777 33 G HN 0.475 nan 8.290 nan 0.000 0.539 34 I N 1.273 121.847 120.570 0.008 0.000 2.142 34 I HA -0.104 4.067 4.170 0.001 0.000 0.240 34 I C 3.101 179.122 176.117 -0.159 0.000 1.078 34 I CA 1.182 62.481 61.300 -0.003 0.000 1.343 34 I CB -0.548 37.515 38.000 0.104 0.000 1.046 34 I HN 0.236 nan 8.210 nan 0.000 0.405 35 G N -0.349 108.197 108.800 -0.422 0.000 2.418 35 G HA2 -0.316 3.644 3.960 0.001 0.000 0.217 35 G HA3 -0.316 3.644 3.960 0.001 0.000 0.217 35 G C 1.656 176.434 174.900 -0.203 0.000 1.158 35 G CA 0.692 45.332 45.100 -0.766 0.000 0.771 35 G HN 0.366 nan 8.290 nan 0.000 0.545 36 Y N 1.867 122.025 120.300 -0.236 0.000 2.114 36 Y HA 0.017 4.568 4.550 0.001 0.000 0.284 36 Y C 2.965 178.787 175.900 -0.130 0.000 1.143 36 Y CA 1.668 59.663 58.100 -0.175 0.000 1.135 36 Y CB -0.341 37.986 38.460 -0.222 0.000 0.980 36 Y HN 0.244 nan 8.280 nan 0.000 0.499 37 A N -0.594 122.284 122.820 0.095 0.000 1.902 37 A HA -0.265 4.056 4.320 0.001 0.000 0.217 37 A C 2.139 179.699 177.584 -0.040 0.000 1.181 37 A CA 1.796 53.913 52.037 0.133 0.000 0.623 37 A CB -1.627 17.471 19.000 0.164 0.000 0.818 37 A HN 0.709 nan 8.150 nan 0.000 0.443 38 Y N 0.581 120.812 120.300 -0.115 0.000 2.181 38 Y HA -0.128 4.422 4.550 0.001 0.000 0.288 38 Y C 2.698 178.492 175.900 -0.178 0.000 1.146 38 Y CA 1.242 59.304 58.100 -0.063 0.000 1.164 38 Y CB -0.516 37.984 38.460 0.068 0.000 0.982 38 Y HN 0.317 nan 8.280 nan 0.000 0.515 39 A N 0.301 122.909 122.820 -0.353 0.000 1.902 39 A HA -0.218 4.103 4.320 0.001 0.000 0.217 39 A C 2.369 179.170 177.584 -1.305 0.000 1.181 39 A CA 1.723 53.289 52.037 -0.785 0.000 0.623 39 A CB -0.831 17.532 19.000 -1.062 0.000 0.818 39 A HN 0.525 nan 8.150 nan 0.000 0.443 40 R N -0.437 119.106 120.500 -1.594 0.000 2.103 40 R HA -0.191 4.149 4.340 0.001 0.000 0.242 40 R C 1.105 176.959 176.300 -0.745 0.000 1.142 40 R CA 2.054 57.235 56.100 -1.532 0.000 0.960 40 R CB -0.236 29.525 30.300 -0.898 0.000 0.858 40 R HN 0.507 nan 8.270 nan 0.000 0.439 41 D N -0.923 119.139 120.400 -0.562 0.000 2.240 41 D HA 0.001 4.642 4.640 0.001 0.000 0.206 41 D C 0.401 176.462 176.300 -0.398 0.000 0.963 41 D CA 0.763 54.529 54.000 -0.389 0.000 0.863 41 D CB 0.230 40.853 40.800 -0.295 0.000 0.973 41 D HN 0.219 nan 8.370 nan 0.000 0.501 42 N N -0.363 118.004 118.700 -0.554 0.000 2.390 42 N HA 0.179 4.920 4.740 0.001 0.000 0.259 42 N C 0.873 176.279 175.510 -0.173 0.000 1.395 42 N CA 0.020 52.795 53.050 -0.458 0.000 0.852 42 N CB 1.405 39.362 38.487 -0.884 0.000 1.371 42 N HN -0.072 nan 8.380 nan 0.000 0.491 43 A N 0.196 122.929 122.820 -0.144 0.000 1.892 43 A HA -0.187 4.134 4.320 0.001 0.000 0.218 43 A C 2.313 180.072 177.584 0.291 0.000 1.188 43 A CA 1.514 53.605 52.037 0.090 0.000 0.631 43 A CB -0.738 18.201 19.000 -0.101 0.000 0.822 43 A HN 0.453 nan 8.150 nan 0.000 0.447 44 c N -1.216 117.495 118.600 0.184 0.000 2.429 44 c HA -0.028 4.542 4.570 0.001 0.000 0.277 44 c C 2.567 176.842 174.090 0.308 0.000 1.262 44 c CA 0.884 57.394 56.329 0.302 0.000 1.733 44 c CB -1.597 41.059 42.510 0.243 0.000 2.010 44 c HN 0.714 nan 8.230 nan 0.000 0.483 45 L N 0.290 121.626 121.223 0.190 0.000 1.989 45 L HA -0.166 4.174 4.340 0.001 0.000 0.211 45 L C 2.463 179.452 176.870 0.198 0.000 1.071 45 L CA 1.638 56.570 54.840 0.153 0.000 0.749 45 L CB -0.426 41.708 42.059 0.125 0.000 0.890 45 L HN 0.255 nan 8.230 nan 0.000 0.431 46 L N -0.078 121.329 121.223 0.307 0.000 2.046 46 L HA -0.129 4.211 4.340 0.001 0.000 0.208 46 L C 2.613 179.584 176.870 0.169 0.000 1.077 46 L CA 1.881 56.874 54.840 0.255 0.000 0.747 46 L CB -0.692 41.562 42.059 0.326 0.000 0.896 46 L HN 0.327 nan 8.230 nan 0.000 0.432 47 A N -1.024 121.984 122.820 0.313 0.000 1.883 47 A HA -0.214 4.107 4.320 0.001 0.000 0.217 47 A C 2.213 179.928 177.584 0.218 0.000 1.186 47 A CA 1.765 54.003 52.037 0.335 0.000 0.624 47 A CB -0.574 18.758 19.000 0.552 0.000 0.822 47 A HN 0.495 nan 8.150 nan 0.000 0.444 48 E N -0.246 120.030 120.200 0.128 0.000 2.051 48 E HA -0.179 4.172 4.350 0.001 0.000 0.192 48 E C 1.953 178.510 176.600 -0.071 0.000 0.991 48 E CA 1.304 57.627 56.400 -0.130 0.000 0.799 48 E CB -0.229 29.341 29.700 -0.216 0.000 0.748 48 E HN 0.588 nan 8.360 nan 0.000 0.449 49 E N 0.412 120.594 120.200 -0.030 0.000 2.152 49 E HA -0.071 4.280 4.350 0.001 0.000 0.192 49 E C 2.255 178.800 176.600 -0.092 0.000 0.983 49 E CA 0.307 56.668 56.400 -0.065 0.000 0.818 49 E CB -0.182 29.491 29.700 -0.046 0.000 0.758 49 E HN 0.348 nan 8.360 nan 0.000 0.467 50 I N 0.450 120.987 120.570 -0.054 0.000 2.252 50 I HA -0.218 3.952 4.170 0.001 0.000 0.245 50 I C 2.323 178.423 176.117 -0.027 0.000 1.102 50 I CA 0.547 61.810 61.300 -0.061 0.000 1.385 50 I CB -0.154 37.819 38.000 -0.046 0.000 1.064 50 I HN -0.077 nan 8.210 nan 0.000 0.414 51 V N 0.643 120.564 119.914 0.012 0.000 2.287 51 V HA -0.327 3.793 4.120 0.001 0.000 0.248 51 V C 2.505 178.626 176.094 0.044 0.000 1.053 51 V CA 2.572 64.910 62.300 0.063 0.000 1.027 51 V CB -0.980 30.874 31.823 0.051 0.000 0.646 51 V HN 0.485 nan 8.190 nan 0.000 0.447 52 T N 0.439 114.979 114.554 -0.024 0.000 2.684 52 T HA -0.191 4.160 4.350 0.001 0.000 0.267 52 T C 1.955 176.514 174.700 -0.235 0.000 1.036 52 T CA 1.750 63.804 62.100 -0.078 0.000 1.148 52 T CB -0.452 68.337 68.868 -0.132 0.000 0.863 52 T HN 0.584 nan 8.240 nan 0.000 0.436 53 A N 1.118 123.743 122.820 -0.325 0.000 2.119 53 A HA 0.028 4.348 4.320 0.001 0.000 0.217 53 A C 2.234 179.741 177.584 -0.129 0.000 1.153 53 A CA 0.842 52.625 52.037 -0.423 0.000 0.692 53 A CB -0.340 18.467 19.000 -0.321 0.000 0.799 53 A HN 0.388 nan 8.150 nan 0.000 0.458 54 R N -1.152 119.322 120.500 -0.043 0.000 2.297 54 R HA 0.181 4.521 4.340 0.001 0.000 0.197 54 R C 1.091 177.439 176.300 0.079 0.000 0.943 54 R CA 0.464 56.578 56.100 0.023 0.000 1.038 54 R CB -0.065 30.259 30.300 0.041 0.000 0.957 54 R HN 0.591 nan 8.270 nan 0.000 0.484 55 G N 1.919 110.795 108.800 0.127 0.000 2.295 55 G HA2 -0.287 3.674 3.960 0.001 0.000 0.287 55 G HA3 -0.287 3.674 3.960 0.001 0.000 0.287 55 G C 0.063 175.038 174.900 0.125 0.000 1.055 55 G CA 0.366 45.571 45.100 0.174 0.000 0.922 55 G HN 0.478 nan 8.290 nan 0.000 0.503 56 E N -1.233 119.046 120.200 0.131 0.000 2.624 56 E HA 0.154 4.505 4.350 0.001 0.000 0.210 56 E C 2.251 178.949 176.600 0.164 0.000 0.997 56 E CA -0.580 55.891 56.400 0.118 0.000 0.999 56 E CB 0.285 30.081 29.700 0.160 0.000 1.040 56 E HN 0.514 nan 8.360 nan 0.000 0.469 57 R N 0.827 121.442 120.500 0.191 0.000 2.083 57 R HA -0.120 4.220 4.340 0.001 0.000 0.237 57 R C 2.272 178.696 176.300 0.207 0.000 1.137 57 R CA 1.523 57.789 56.100 0.278 0.000 0.951 57 R CB -0.300 30.159 30.300 0.264 0.000 0.851 57 R HN 0.083 nan 8.270 nan 0.000 0.434 58 A N 1.357 124.252 122.820 0.125 0.000 1.972 58 A HA -0.174 4.147 4.320 0.001 0.000 0.219 58 A C 2.171 179.755 177.584 0.000 0.000 1.169 58 A CA 1.210 53.295 52.037 0.080 0.000 0.635 58 A CB -0.484 18.552 19.000 0.060 0.000 0.810 58 A HN 0.243 nan 8.150 nan 0.000 0.446 59 R N -1.929 118.526 120.500 -0.075 0.000 2.075 59 R HA -0.143 4.197 4.340 0.001 0.000 0.232 59 R C 1.604 177.703 176.300 -0.337 0.000 1.126 59 R CA 1.792 57.759 56.100 -0.222 0.000 0.963 59 R CB -0.284 29.818 30.300 -0.330 0.000 0.858 59 R HN 0.574 nan 8.270 nan 0.000 0.435 60 Y N -1.489 118.621 120.300 -0.317 0.000 2.436 60 Y HA 0.062 4.612 4.550 0.001 0.000 0.288 60 Y C 1.121 176.654 175.900 -0.612 0.000 1.112 60 Y CA 0.746 58.486 58.100 -0.600 0.000 1.220 60 Y CB 0.384 38.144 38.460 -1.166 0.000 1.073 60 Y HN 0.007 nan 8.280 nan 0.000 0.552 61 F N -1.241 118.800 119.950 0.152 0.000 2.767 61 F HA 0.516 5.043 4.527 0.000 0.000 0.323 61 F C 1.257 177.089 175.800 0.052 0.000 1.091 61 F CA -0.005 58.043 58.000 0.080 0.000 1.192 61 F CB 0.131 39.140 39.000 0.015 0.000 1.056 61 F HN -0.040 nan 8.300 nan 0.000 0.571 62 G N 0.862 109.757 108.800 0.160 0.000 2.796 62 G HA2 -0.207 3.753 3.960 0.001 0.000 0.571 62 G HA3 -0.207 3.753 3.960 0.001 0.000 0.571 62 G C 0.775 175.738 174.900 0.104 0.000 1.370 62 G CA -0.103 45.060 45.100 0.105 0.000 0.856 62 G HN 0.439 nan 8.290 nan 0.000 0.538 63 S N -1.216 114.526 115.700 0.071 0.000 2.496 63 S HA 0.097 4.567 4.470 0.001 0.000 0.224 63 S C 1.515 176.146 174.600 0.052 0.000 0.996 63 S CA 1.483 59.718 58.200 0.059 0.000 0.927 63 S CB 0.151 63.375 63.200 0.041 0.000 0.774 63 S HN 0.702 nan 8.310 nan 0.000 0.524 64 E N 1.464 121.696 120.200 0.053 0.000 2.358 64 E HA 0.125 4.475 4.350 0.001 0.000 0.195 64 E C 1.197 177.815 176.600 0.030 0.000 1.010 64 E CA 0.287 56.710 56.400 0.037 0.000 0.856 64 E CB -0.103 29.618 29.700 0.035 0.000 0.795 64 E HN 0.665 nan 8.360 nan 0.000 0.504 65 G N 0.935 109.762 108.800 0.044 0.000 2.580 65 G HA2 0.303 4.263 3.960 0.001 0.000 0.278 65 G HA3 0.303 4.263 3.960 0.001 0.000 0.278 65 G C -0.332 174.569 174.900 0.002 0.000 1.212 65 G CA -0.427 44.679 45.100 0.010 0.000 0.939 65 G HN -0.086 nan 8.290 nan 0.000 0.513 66 K N -0.679 119.697 120.400 -0.040 0.000 2.400 66 K HA 0.509 4.829 4.320 0.001 0.000 0.246 66 K C 0.207 176.771 176.600 -0.061 0.000 0.995 66 K CA -0.601 55.668 56.287 -0.031 0.000 0.840 66 K CB 2.047 34.527 32.500 -0.034 0.000 1.293 66 K HN 0.655 nan 8.250 nan 0.000 0.445 67 S N -0.539 115.147 115.700 -0.023 0.000 2.634 67 S HA 0.023 4.493 4.470 0.001 0.000 0.261 67 S C 1.161 175.728 174.600 -0.055 0.000 1.271 67 S CA 0.002 58.181 58.200 -0.035 0.000 0.985 67 S CB 1.126 64.346 63.200 0.032 0.000 0.968 67 S HN 0.670 nan 8.310 nan 0.000 0.568 68 S N -0.200 115.463 115.700 -0.062 0.000 2.515 68 S HA 0.082 4.552 4.470 0.001 0.000 0.231 68 S C 1.509 176.093 174.600 -0.028 0.000 0.987 68 S CA 0.286 58.454 58.200 -0.054 0.000 0.936 68 S CB -0.805 62.362 63.200 -0.055 0.000 0.766 68 S HN 1.094 nan 8.310 nan 0.000 0.528 69 A N 1.093 123.908 122.820 -0.009 0.000 2.251 69 A HA 0.260 4.581 4.320 0.001 0.000 0.209 69 A C 0.803 178.379 177.584 -0.013 0.000 1.187 69 A CA 0.260 52.297 52.037 0.000 0.000 0.823 69 A CB -0.357 18.663 19.000 0.033 0.000 0.846 69 A HN 0.351 nan 8.150 nan 0.000 0.486 70 E N -2.254 117.934 120.200 -0.020 0.000 3.070 70 E HA -0.192 4.159 4.350 0.001 0.000 0.285 70 E C -0.745 175.842 176.600 -0.022 0.000 0.972 70 E CA 0.550 56.935 56.400 -0.026 0.000 0.915 70 E CB -2.244 27.437 29.700 -0.032 0.000 1.466 70 E HN 0.436 nan 8.360 nan 0.000 0.432 71 L N 1.693 122.913 121.223 -0.006 0.000 2.350 71 L HA 0.242 4.582 4.340 0.001 0.000 0.275 71 L C 0.810 177.690 176.870 0.016 0.000 1.099 71 L CA -0.001 54.839 54.840 0.000 0.000 0.808 71 L CB 0.580 42.650 42.059 0.019 0.000 1.149 71 L HN -0.164 nan 8.230 nan 0.000 0.442 72 D N 1.605 122.012 120.400 0.011 0.000 2.472 72 D HA -0.034 4.606 4.640 0.001 0.000 0.237 72 D C 1.031 177.363 176.300 0.053 0.000 1.141 72 D CA 0.194 54.208 54.000 0.024 0.000 0.875 72 D CB 0.547 41.358 40.800 0.018 0.000 1.192 72 D HN 0.390 nan 8.370 nan 0.000 0.450 73 N N 1.081 119.820 118.700 0.065 0.000 2.069 73 N HA -0.156 4.584 4.740 0.001 0.000 0.191 73 N C 1.553 177.127 175.510 0.107 0.000 1.031 73 N CA 0.543 53.653 53.050 0.101 0.000 0.852 73 N CB -0.250 38.309 38.487 0.120 0.000 1.018 73 N HN 0.316 nan 8.380 nan 0.000 0.423 74 L N 1.502 122.774 121.223 0.081 0.000 2.005 74 L HA 0.012 4.353 4.340 0.001 0.000 0.207 74 L C -0.973 175.946 176.870 0.082 0.000 1.072 74 L CA 1.849 56.734 54.840 0.075 0.000 0.744 74 L CB -1.650 40.441 42.059 0.053 0.000 0.895 74 L HN 0.061 nan 8.230 nan 0.000 0.433 75 P HA -0.163 nan 4.420 nan 0.000 0.215 75 P C 2.091 179.455 177.300 0.106 0.000 1.153 75 P CA 1.825 64.961 63.100 0.061 0.000 0.853 75 P CB -0.069 31.645 31.700 0.024 0.000 0.788 76 S N -0.828 114.950 115.700 0.129 0.000 2.359 76 S HA -0.210 4.260 4.470 0.001 0.000 0.224 76 S C 1.700 176.495 174.600 0.324 0.000 1.035 76 S CA 1.902 60.242 58.200 0.234 0.000 1.018 76 S CB -1.207 62.144 63.200 0.252 0.000 0.876 76 S HN 0.036 nan 8.310 nan 0.000 0.448 77 D N 1.055 121.600 120.400 0.241 0.000 2.117 77 D HA -0.050 4.590 4.640 0.001 0.000 0.197 77 D C 1.883 178.295 176.300 0.187 0.000 0.987 77 D CA 1.182 55.316 54.000 0.223 0.000 0.829 77 D CB -0.459 40.430 40.800 0.149 0.000 0.961 77 D HN 0.470 nan 8.370 nan 0.000 0.460 78 I N 0.118 120.777 120.570 0.149 0.000 2.208 78 I HA -0.267 3.904 4.170 0.001 0.000 0.245 78 I C 2.210 178.414 176.117 0.146 0.000 1.097 78 I CA 0.742 62.117 61.300 0.125 0.000 1.363 78 I CB -0.212 37.842 38.000 0.090 0.000 1.051 78 I HN -0.074 nan 8.210 nan 0.000 0.413 79 F N 1.000 120.944 119.950 -0.010 0.000 2.102 79 F HA -0.271 4.257 4.527 0.000 0.000 0.298 79 F C 2.261 178.019 175.800 -0.070 0.000 1.105 79 F CA 1.658 59.601 58.000 -0.095 0.000 1.239 79 F CB -0.550 38.264 39.000 -0.310 0.000 0.991 79 F HN -0.025 nan 8.300 nan 0.000 0.474 80 Y N 0.178 120.514 120.300 0.059 0.000 2.314 80 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 80 Y C 2.568 178.424 175.900 -0.073 0.000 1.129 80 Y CA 0.889 58.952 58.100 -0.062 0.000 1.201 80 Y CB -1.332 37.168 38.460 0.066 0.000 0.999 80 Y HN 0.161 nan 8.280 nan 0.000 0.541 81 A N -0.683 122.207 122.820 0.116 0.000 1.933 81 A HA -0.233 4.088 4.320 0.001 0.000 0.218 81 A C 2.033 179.628 177.584 0.019 0.000 1.175 81 A CA 1.519 53.595 52.037 0.064 0.000 0.628 81 A CB -1.311 17.738 19.000 0.081 0.000 0.814 81 A HN 0.705 nan 8.150 nan 0.000 0.444 82 W N 0.289 121.497 121.300 -0.153 0.000 2.379 82 W HA -0.113 4.547 4.660 0.001 0.000 0.307 82 W C 1.706 178.085 176.519 -0.235 0.000 1.200 82 W CA 1.692 58.929 57.345 -0.180 0.000 1.297 82 W CB -0.388 28.956 29.460 -0.193 0.000 1.140 82 W HN 0.274 nan 8.180 nan 0.000 0.507 83 L N 1.679 122.645 121.223 -0.427 0.000 2.017 83 L HA -0.103 4.238 4.340 0.001 0.000 0.208 83 L C 0.991 177.602 176.870 -0.432 0.000 1.073 83 L CA 1.986 56.448 54.840 -0.631 0.000 0.745 83 L CB -0.910 40.849 42.059 -0.499 0.000 0.894 83 L HN -0.081 nan 8.230 nan 0.000 0.432 84 N N 0.593 119.153 118.700 -0.233 0.000 2.558 84 N HA 0.116 4.856 4.740 0.001 0.000 0.281 84 N C -0.529 174.896 175.510 -0.141 0.000 1.219 84 N CA -0.038 52.917 53.050 -0.158 0.000 0.942 84 N CB 0.135 38.578 38.487 -0.073 0.000 1.241 84 N HN 0.549 nan 8.380 nan 0.000 0.511 85 Q N 0.284 119.966 119.800 -0.198 0.000 2.432 85 Q HA 0.031 4.372 4.340 0.001 0.000 0.264 85 Q C -1.245 174.692 176.000 -0.105 0.000 1.035 85 Q CA -1.140 54.575 55.803 -0.146 0.000 0.908 85 Q CB 0.665 29.289 28.738 -0.190 0.000 1.280 85 Q HN 0.105 nan 8.270 nan 0.000 0.455 86 P HA -0.217 nan 4.420 nan 0.000 0.216 86 P C 0.344 177.622 177.300 -0.037 0.000 1.153 86 P CA 1.406 64.477 63.100 -0.049 0.000 0.858 86 P CB 0.310 31.988 31.700 -0.037 0.000 0.789 87 E N -0.617 119.557 120.200 -0.044 0.000 2.106 87 E HA -0.110 4.240 4.350 0.001 0.000 0.192 87 E C 2.114 178.703 176.600 -0.019 0.000 0.984 87 E CA 1.425 57.809 56.400 -0.027 0.000 0.806 87 E CB -1.050 28.628 29.700 -0.036 0.000 0.750 87 E HN 0.161 nan 8.360 nan 0.000 0.458 88 A N 0.601 123.386 122.820 -0.058 0.000 1.898 88 A HA -0.118 4.202 4.320 0.001 0.000 0.216 88 A C 2.166 179.767 177.584 0.028 0.000 1.181 88 A CA 1.029 53.037 52.037 -0.048 0.000 0.620 88 A CB -0.621 18.288 19.000 -0.151 0.000 0.819 88 A HN 0.179 nan 8.150 nan 0.000 0.442 89 L N -1.123 120.100 121.223 -0.000 0.000 2.046 89 L HA -0.216 4.124 4.340 0.001 0.000 0.208 89 L C 2.856 179.819 176.870 0.154 0.000 1.077 89 L CA 1.759 56.627 54.840 0.046 0.000 0.747 89 L CB -0.520 41.522 42.059 -0.028 0.000 0.896 89 L HN 0.447 nan 8.230 nan 0.000 0.432 90 Q N 0.282 120.146 119.800 0.105 0.000 2.167 90 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 90 Q C 2.143 178.258 176.000 0.190 0.000 0.970 90 Q CA 1.758 57.654 55.803 0.155 0.000 0.855 90 Q CB -0.155 28.634 28.738 0.085 0.000 0.911 90 Q HN 0.419 nan 8.270 nan 0.000 0.438 91 A N -0.545 122.357 122.820 0.136 0.000 1.898 91 A HA -0.127 4.194 4.320 0.001 0.000 0.216 91 A C 1.975 179.638 177.584 0.132 0.000 1.181 91 A CA 1.232 53.331 52.037 0.104 0.000 0.620 91 A CB -0.947 18.092 19.000 0.065 0.000 0.819 91 A HN 0.527 nan 8.150 nan 0.000 0.442 92 F N -0.652 119.333 119.950 0.059 0.000 2.102 92 F HA -0.194 4.333 4.527 0.001 0.000 0.298 92 F C 2.250 178.121 175.800 0.119 0.000 1.105 92 F CA 1.929 59.968 58.000 0.066 0.000 1.239 92 F CB -0.291 38.744 39.000 0.058 0.000 0.991 92 F HN 0.556 nan 8.300 nan 0.000 0.474 93 W N 0.988 122.400 121.300 0.186 0.000 2.335 93 W HA -0.236 4.424 4.660 0.001 0.000 0.311 93 W C 1.996 178.512 176.519 -0.005 0.000 1.213 93 W CA 1.424 58.825 57.345 0.093 0.000 1.274 93 W CB -0.364 29.146 29.460 0.083 0.000 1.148 93 W HN 0.079 nan 8.180 nan 0.000 0.498 94 Q N 0.242 120.073 119.800 0.053 0.000 2.226 94 Q HA -0.118 4.222 4.340 0.001 0.000 0.204 94 Q C 2.165 178.056 176.000 -0.182 0.000 0.975 94 Q CA 1.654 57.404 55.803 -0.089 0.000 0.866 94 Q CB -0.837 27.912 28.738 0.019 0.000 0.915 94 Q HN 0.382 nan 8.270 nan 0.000 0.440 95 A N 0.313 123.014 122.820 -0.199 0.000 2.238 95 A HA -0.007 4.313 4.320 0.001 0.000 0.208 95 A C 0.660 178.054 177.584 -0.316 0.000 1.177 95 A CA 0.042 51.931 52.037 -0.245 0.000 0.804 95 A CB 0.175 19.015 19.000 -0.266 0.000 0.823 95 A HN 0.088 nan 8.150 nan 0.000 0.482 96 Q N 1.228 120.799 119.800 -0.381 0.000 2.293 96 Q HA 0.283 4.624 4.340 0.001 0.000 0.251 96 Q C 0.446 176.249 176.000 -0.329 0.000 0.930 96 Q CA 0.207 55.783 55.803 -0.378 0.000 0.893 96 Q CB 0.783 29.256 28.738 -0.441 0.000 1.215 96 Q HN 0.503 nan 8.270 nan 0.000 0.425 97 T N -0.931 113.481 114.554 -0.237 0.000 2.856 97 T HA 0.142 4.492 4.350 0.001 0.000 0.306 97 T C -1.701 172.879 174.700 -0.200 0.000 1.062 97 T CA -1.342 60.647 62.100 -0.184 0.000 1.083 97 T CB 0.455 69.249 68.868 -0.123 0.000 0.984 97 T HN 0.242 nan 8.240 nan 0.000 0.542 98 P HA -0.096 nan 4.420 nan 0.000 0.216 98 P C 1.713 178.959 177.300 -0.090 0.000 1.153 98 P CA 1.668 64.691 63.100 -0.130 0.000 0.858 98 P CB -0.325 31.324 31.700 -0.084 0.000 0.789 99 A N -0.770 122.010 122.820 -0.068 0.000 1.902 99 A HA -0.169 4.151 4.320 0.001 0.000 0.217 99 A C 2.357 179.926 177.584 -0.024 0.000 1.181 99 A CA 1.921 53.938 52.037 -0.034 0.000 0.623 99 A CB -1.667 17.317 19.000 -0.026 0.000 0.818 99 A HN 0.051 nan 8.150 nan 0.000 0.443 100 V N -0.080 119.801 119.914 -0.055 0.000 2.358 100 V HA -0.236 3.885 4.120 0.001 0.000 0.246 100 V C 2.608 178.694 176.094 -0.015 0.000 1.047 100 V CA 2.080 64.361 62.300 -0.031 0.000 1.035 100 V CB -0.804 30.985 31.823 -0.056 0.000 0.658 100 V HN 0.521 nan 8.190 nan 0.000 0.452 101 R N -0.256 120.164 120.500 -0.133 0.000 2.091 101 R HA -0.234 4.106 4.340 0.001 0.000 0.238 101 R C 2.400 178.782 176.300 0.136 0.000 1.136 101 R CA 1.833 57.855 56.100 -0.129 0.000 0.959 101 R CB -0.345 29.683 30.300 -0.453 0.000 0.856 101 R HN 0.600 nan 8.270 nan 0.000 0.437 102 Q N 0.434 120.275 119.800 0.069 0.000 2.079 102 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 102 Q C 2.240 178.321 176.000 0.135 0.000 0.974 102 Q CA 1.174 57.039 55.803 0.104 0.000 0.840 102 Q CB -0.092 28.680 28.738 0.057 0.000 0.898 102 Q HN 0.324 nan 8.270 nan 0.000 0.430 103 L N 0.162 121.456 121.223 0.118 0.000 2.042 103 L HA -0.240 4.101 4.340 0.001 0.000 0.210 103 L C 2.225 179.218 176.870 0.205 0.000 1.076 103 L CA 1.103 56.030 54.840 0.146 0.000 0.749 103 L CB -0.398 41.726 42.059 0.109 0.000 0.893 103 L HN 0.269 nan 8.230 nan 0.000 0.432 104 L N -0.843 120.504 121.223 0.206 0.000 2.072 104 L HA -0.171 4.170 4.340 0.001 0.000 0.205 104 L C 2.493 179.520 176.870 0.262 0.000 1.079 104 L CA 1.122 56.100 54.840 0.229 0.000 0.752 104 L CB -0.460 41.771 42.059 0.287 0.000 0.906 104 L HN 0.231 nan 8.230 nan 0.000 0.436 105 E N 0.165 120.529 120.200 0.273 0.000 2.085 105 E HA -0.183 4.167 4.350 0.001 0.000 0.194 105 E C 2.229 178.971 176.600 0.236 0.000 0.994 105 E CA 1.142 57.681 56.400 0.232 0.000 0.801 105 E CB -0.335 29.496 29.700 0.219 0.000 0.743 105 E HN 0.545 nan 8.360 nan 0.000 0.453 106 G N 0.366 109.312 108.800 0.243 0.000 2.421 106 G HA2 -0.310 3.650 3.960 0.001 0.000 0.216 106 G HA3 -0.310 3.650 3.960 0.001 0.000 0.216 106 G C 1.376 176.492 174.900 0.359 0.000 1.171 106 G CA 0.861 46.132 45.100 0.285 0.000 0.775 106 G HN 0.243 nan 8.290 nan 0.000 0.543 107 Y N 2.074 122.496 120.300 0.203 0.000 2.097 107 Y HA -0.105 4.445 4.550 0.001 0.000 0.282 107 Y C 3.001 179.033 175.900 0.220 0.000 1.152 107 Y CA 1.621 59.834 58.100 0.189 0.000 1.136 107 Y CB -0.591 37.940 38.460 0.117 0.000 0.975 107 Y HN 0.257 nan 8.280 nan 0.000 0.498 108 A N 0.382 123.488 122.820 0.477 0.000 1.883 108 A HA -0.204 4.117 4.320 0.001 0.000 0.217 108 A C 2.456 180.242 177.584 0.336 0.000 1.186 108 A CA 2.406 54.659 52.037 0.360 0.000 0.624 108 A CB -1.628 17.501 19.000 0.216 0.000 0.822 108 A HN 0.631 nan 8.150 nan 0.000 0.444 109 A N -0.744 122.272 122.820 0.326 0.000 1.933 109 A HA 0.109 4.429 4.320 0.001 0.000 0.218 109 A C 2.397 180.229 177.584 0.414 0.000 1.175 109 A CA 2.021 54.277 52.037 0.365 0.000 0.628 109 A CB -1.314 17.906 19.000 0.366 0.000 0.814 109 A HN 0.757 nan 8.150 nan 0.000 0.444 110 G N -1.675 107.318 108.800 0.321 0.000 2.394 110 G HA2 -0.144 3.816 3.960 0.001 0.000 0.215 110 G HA3 -0.144 3.816 3.960 0.001 0.000 0.215 110 G C 1.449 176.414 174.900 0.107 0.000 1.165 110 G CA 0.953 46.022 45.100 -0.053 0.000 0.784 110 G HN 0.452 nan 8.290 nan 0.000 0.535 111 F N 2.192 122.138 119.950 -0.007 0.000 2.095 111 F HA -0.122 4.405 4.527 0.000 0.000 0.298 111 F C 2.463 178.347 175.800 0.140 0.000 1.104 111 F CA 1.769 59.794 58.000 0.041 0.000 1.232 111 F CB -0.029 39.027 39.000 0.092 0.000 0.987 111 F HN 0.055 nan 8.300 nan 0.000 0.475 112 N N 0.240 119.159 118.700 0.365 0.000 2.223 112 N HA -0.174 4.567 4.740 0.001 0.000 0.185 112 N C 2.024 177.627 175.510 0.155 0.000 1.016 112 N CA 0.961 54.163 53.050 0.255 0.000 0.863 112 N CB -0.563 38.075 38.487 0.253 0.000 0.983 112 N HN 0.339 nan 8.380 nan 0.000 0.429 113 R N -0.051 120.564 120.500 0.192 0.000 2.073 113 R HA -0.118 4.223 4.340 0.001 0.000 0.234 113 R C 2.033 178.428 176.300 0.159 0.000 1.134 113 R CA 1.056 57.270 56.100 0.190 0.000 0.952 113 R CB -0.553 29.875 30.300 0.214 0.000 0.850 113 R HN 0.185 nan 8.270 nan 0.000 0.433 114 F N 1.646 121.601 119.950 0.009 0.000 2.095 114 F HA -0.212 4.315 4.527 0.001 0.000 0.298 114 F C 2.023 177.697 175.800 -0.210 0.000 1.104 114 F CA 1.549 59.416 58.000 -0.222 0.000 1.232 114 F CB -0.325 38.293 39.000 -0.638 0.000 0.987 114 F HN 0.005 nan 8.300 nan 0.000 0.475 115 L N -0.112 120.995 121.223 -0.194 0.000 2.042 115 L HA -0.254 4.087 4.340 0.001 0.000 0.210 115 L C 2.642 179.389 176.870 -0.206 0.000 1.076 115 L CA 1.564 56.279 54.840 -0.210 0.000 0.749 115 L CB -0.755 41.267 42.059 -0.061 0.000 0.893 115 L HN 0.124 nan 8.230 nan 0.000 0.432 116 R N 0.005 120.433 120.500 -0.121 0.000 2.120 116 R HA -0.170 4.171 4.340 0.001 0.000 0.234 116 R C 2.055 178.266 176.300 -0.148 0.000 1.123 116 R CA 1.340 57.386 56.100 -0.090 0.000 0.975 116 R CB -0.169 30.119 30.300 -0.020 0.000 0.866 116 R HN 0.527 nan 8.270 nan 0.000 0.446 117 E N 0.465 120.525 120.200 -0.235 0.000 2.170 117 E HA 0.060 4.410 4.350 0.001 0.000 0.191 117 E C 0.336 176.709 176.600 -0.377 0.000 0.981 117 E CA 0.065 56.307 56.400 -0.263 0.000 0.830 117 E CB 0.145 29.692 29.700 -0.255 0.000 0.775 117 E HN 0.220 nan 8.360 nan 0.000 0.470 118 A N 2.697 125.162 122.820 -0.592 0.000 2.567 118 A HA -0.047 4.273 4.320 0.001 0.000 0.240 118 A C 0.323 177.721 177.584 -0.310 0.000 1.053 118 A CA 0.561 52.222 52.037 -0.626 0.000 0.755 118 A CB 0.049 18.668 19.000 -0.636 0.000 0.978 118 A HN 0.252 nan 8.150 nan 0.000 0.507 119 D N 0.775 121.037 120.400 -0.231 0.000 2.513 119 D HA 0.327 4.968 4.640 0.001 0.000 0.222 119 D C 0.869 177.108 176.300 -0.102 0.000 1.210 119 D CA 0.701 54.617 54.000 -0.141 0.000 0.825 119 D CB -0.231 40.501 40.800 -0.113 0.000 1.037 119 D HN 1.392 nan 8.370 nan 0.000 0.506 120 G N 1.371 110.113 108.800 -0.097 0.000 2.194 120 G HA2 -0.387 3.574 3.960 0.001 0.000 0.236 120 G HA3 -0.387 3.574 3.960 0.001 0.000 0.236 120 G C 1.025 175.903 174.900 -0.037 0.000 0.987 120 G CA 0.401 45.466 45.100 -0.059 0.000 0.635 120 G HN 0.459 nan 8.290 nan 0.000 0.520 121 K N 0.600 120.976 120.400 -0.039 0.000 2.059 121 K HA -0.157 4.163 4.320 0.001 0.000 0.212 121 K C 2.053 178.642 176.600 -0.018 0.000 1.050 121 K CA 2.363 58.633 56.287 -0.028 0.000 0.927 121 K CB -0.220 32.262 32.500 -0.030 0.000 0.714 121 K HN 0.758 nan 8.250 nan 0.000 0.447 122 T N -2.666 111.894 114.554 0.011 0.000 3.337 122 T HA 0.202 4.552 4.350 0.001 0.000 0.299 122 T C -0.511 174.188 174.700 -0.001 0.000 0.998 122 T CA -0.726 61.367 62.100 -0.012 0.000 0.948 122 T CB 0.812 69.647 68.868 -0.055 0.000 1.170 122 T HN -0.079 nan 8.240 nan 0.000 0.508 123 T N 1.158 115.721 114.554 0.015 0.000 2.963 123 T HA 0.365 4.716 4.350 0.001 0.000 0.328 123 T C 0.766 175.460 174.700 -0.011 0.000 1.048 123 T CA -0.543 61.566 62.100 0.015 0.000 1.033 123 T CB 1.556 70.452 68.868 0.048 0.000 1.010 123 T HN 0.058 nan 8.240 nan 0.000 0.469 124 S N 1.019 116.720 115.700 0.000 0.000 2.489 124 S HA -0.052 4.418 4.470 0.001 0.000 0.228 124 S C 2.054 176.651 174.600 -0.004 0.000 0.995 124 S CA 0.362 58.564 58.200 0.003 0.000 0.934 124 S CB -0.219 62.994 63.200 0.022 0.000 0.771 124 S HN 0.999 nan 8.310 nan 0.000 0.522 125 c N 0.939 119.524 118.600 -0.024 0.000 2.614 125 c HA 0.547 5.117 4.570 0.001 0.000 0.299 125 c C 0.555 174.506 174.090 -0.232 0.000 1.293 125 c CA -1.437 54.818 56.329 -0.122 0.000 1.713 125 c CB -2.202 40.203 42.510 -0.174 0.000 1.890 125 c HN 0.322 nan 8.230 nan 0.000 0.602 126 L N 2.746 123.884 121.223 -0.142 0.000 2.615 126 L HA 0.409 4.749 4.340 0.001 0.000 0.284 126 L C 1.409 178.182 176.870 -0.162 0.000 1.237 126 L CA 2.525 57.276 54.840 -0.148 0.000 0.905 126 L CB 0.050 42.047 42.059 -0.103 0.000 1.149 126 L HN 0.830 nan 8.230 nan 0.000 0.499 127 G N 1.935 110.627 108.800 -0.179 0.000 2.225 127 G HA2 -0.234 3.727 3.960 0.001 0.000 0.254 127 G HA3 -0.234 3.727 3.960 0.001 0.000 0.254 127 G C 0.333 175.108 174.900 -0.209 0.000 0.988 127 G CA 0.092 45.099 45.100 -0.156 0.000 0.625 127 G HN 0.632 nan 8.290 nan 0.000 0.527 128 Q N 0.651 120.231 119.800 -0.367 0.000 2.364 128 Q HA 0.257 4.597 4.340 0.001 0.000 0.267 128 Q C -0.935 174.750 176.000 -0.525 0.000 0.999 128 Q CA -0.904 54.569 55.803 -0.550 0.000 0.886 128 Q CB 1.289 29.323 28.738 -1.173 0.000 1.243 128 Q HN 0.322 nan 8.270 nan 0.000 0.415 129 P HA -0.130 nan 4.420 nan 0.000 0.222 129 P C 0.806 178.054 177.300 -0.087 0.000 1.147 129 P CA 1.339 64.398 63.100 -0.069 0.000 0.790 129 P CB -0.070 31.729 31.700 0.164 0.000 0.780 130 W N -0.926 120.200 121.300 -0.289 0.000 3.139 130 W HA 0.293 4.953 4.660 0.000 0.000 0.260 130 W C 0.008 176.417 176.519 -0.182 0.000 1.312 130 W CA -0.506 56.497 57.345 -0.571 0.000 1.606 130 W CB -0.907 27.914 29.460 -1.064 0.000 1.118 130 W HN -0.168 nan 8.180 nan 0.000 0.675 131 L N 4.445 125.465 121.223 -0.338 0.000 2.334 131 L HA 0.315 4.655 4.340 0.001 0.000 0.286 131 L C 0.252 177.107 176.870 -0.024 0.000 1.108 131 L CA -0.424 54.328 54.840 -0.147 0.000 0.875 131 L CB -0.309 41.544 42.059 -0.343 0.000 1.246 131 L HN 0.138 nan 8.230 nan 0.000 0.439 132 R N 3.964 124.528 120.500 0.106 0.000 2.781 132 R HA 0.886 5.226 4.340 0.001 0.000 0.269 132 R C -0.901 175.509 176.300 0.184 0.000 1.025 132 R CA -0.698 55.469 56.100 0.111 0.000 0.914 132 R CB 0.696 31.054 30.300 0.097 0.000 1.236 132 R HN 0.458 nan 8.270 nan 0.000 0.465 133 A N 1.963 124.875 122.820 0.153 0.000 2.565 133 A HA 0.310 4.630 4.320 0.001 0.000 0.237 133 A C 0.575 178.257 177.584 0.163 0.000 1.053 133 A CA -0.272 51.876 52.037 0.184 0.000 0.755 133 A CB -0.400 18.678 19.000 0.130 0.000 0.980 133 A HN 0.665 nan 8.150 nan 0.000 0.506 134 I N -0.627 120.052 120.570 0.183 0.000 2.822 134 I HA 0.858 5.028 4.170 0.001 0.000 0.312 134 I C 0.146 176.301 176.117 0.062 0.000 1.011 134 I CA -0.884 60.464 61.300 0.079 0.000 1.105 134 I CB 2.107 40.082 38.000 -0.041 0.000 1.291 134 I HN 0.655 nan 8.210 nan 0.000 0.474 135 A N 2.338 125.161 122.820 0.005 0.000 2.350 135 A HA 0.556 4.876 4.320 0.001 0.000 0.318 135 A C 0.950 178.497 177.584 -0.062 0.000 1.132 135 A CA -0.004 52.018 52.037 -0.025 0.000 0.811 135 A CB 1.050 20.016 19.000 -0.057 0.000 1.313 135 A HN 0.928 nan 8.150 nan 0.000 0.454 136 T N -1.470 113.022 114.554 -0.103 0.000 2.737 136 T HA -0.188 4.163 4.350 0.001 0.000 0.269 136 T C 0.920 175.514 174.700 -0.177 0.000 1.040 136 T CA 2.156 64.171 62.100 -0.141 0.000 1.142 136 T CB -0.487 68.210 68.868 -0.285 0.000 0.861 136 T HN 0.557 nan 8.240 nan 0.000 0.456 137 D N 1.680 121.947 120.400 -0.222 0.000 2.182 137 D HA -0.089 4.552 4.640 0.001 0.000 0.201 137 D C 1.954 178.179 176.300 -0.126 0.000 0.986 137 D CA 1.089 54.985 54.000 -0.174 0.000 0.847 137 D CB -0.435 40.268 40.800 -0.162 0.000 0.942 137 D HN 0.458 nan 8.370 nan 0.000 0.467 138 D N -0.060 120.273 120.400 -0.112 0.000 2.144 138 D HA -0.079 4.562 4.640 0.001 0.000 0.200 138 D C 2.321 178.534 176.300 -0.145 0.000 0.978 138 D CA 0.379 54.312 54.000 -0.111 0.000 0.833 138 D CB -0.137 40.607 40.800 -0.094 0.000 0.961 138 D HN 0.282 nan 8.370 nan 0.000 0.470 139 L N 0.378 121.509 121.223 -0.152 0.000 2.141 139 L HA -0.083 4.257 4.340 0.001 0.000 0.209 139 L C 2.540 179.316 176.870 -0.157 0.000 1.094 139 L CA 0.485 55.211 54.840 -0.191 0.000 0.763 139 L CB -0.337 41.599 42.059 -0.204 0.000 0.908 139 L HN 0.016 nan 8.230 nan 0.000 0.437 140 L N -0.575 120.577 121.223 -0.118 0.000 2.093 140 L HA -0.166 4.174 4.340 0.001 0.000 0.208 140 L C 2.817 179.529 176.870 -0.264 0.000 1.085 140 L CA 1.157 55.892 54.840 -0.175 0.000 0.755 140 L CB -0.544 41.466 42.059 -0.082 0.000 0.904 140 L HN 0.226 nan 8.230 nan 0.000 0.435 141 R N 0.219 120.605 120.500 -0.191 0.000 2.091 141 R HA -0.145 4.195 4.340 0.001 0.000 0.238 141 R C 2.318 178.510 176.300 -0.180 0.000 1.136 141 R CA 1.240 57.236 56.100 -0.173 0.000 0.959 141 R CB -0.437 29.782 30.300 -0.134 0.000 0.856 141 R HN 0.315 nan 8.270 nan 0.000 0.437 142 L N -0.174 120.939 121.223 -0.183 0.000 2.046 142 L HA -0.166 4.174 4.340 0.001 0.000 0.208 142 L C 2.355 179.134 176.870 -0.152 0.000 1.077 142 L CA 1.350 56.087 54.840 -0.172 0.000 0.747 142 L CB -0.636 41.313 42.059 -0.185 0.000 0.896 142 L HN 0.236 nan 8.230 nan 0.000 0.432 143 T N -0.614 113.830 114.554 -0.184 0.000 2.708 143 T HA -0.154 4.196 4.350 0.001 0.000 0.266 143 T C 2.028 176.620 174.700 -0.180 0.000 1.037 143 T CA 1.201 63.200 62.100 -0.168 0.000 1.146 143 T CB -0.128 68.630 68.868 -0.183 0.000 0.865 143 T HN 0.293 nan 8.240 nan 0.000 0.435 144 R N 0.594 120.923 120.500 -0.285 0.000 2.115 144 R HA 0.040 4.380 4.340 0.001 0.000 0.230 144 R C 2.656 178.949 176.300 -0.012 0.000 1.111 144 R CA 0.965 56.937 56.100 -0.214 0.000 0.976 144 R CB -0.226 29.887 30.300 -0.311 0.000 0.870 144 R HN 0.308 nan 8.270 nan 0.000 0.445 145 R N 1.277 121.790 120.500 0.022 0.000 2.091 145 R HA -0.119 4.222 4.340 0.001 0.000 0.238 145 R C 2.048 178.434 176.300 0.144 0.000 1.136 145 R CA 1.348 57.555 56.100 0.178 0.000 0.959 145 R CB -0.239 30.072 30.300 0.018 0.000 0.856 145 R HN 0.192 nan 8.270 nan 0.000 0.437 146 L N 0.418 121.670 121.223 0.048 0.000 2.109 146 L HA -0.144 4.197 4.340 0.001 0.000 0.207 146 L C 2.355 179.264 176.870 0.066 0.000 1.086 146 L CA 0.294 55.162 54.840 0.046 0.000 0.760 146 L CB -0.357 41.705 42.059 0.005 0.000 0.910 146 L HN 0.257 nan 8.230 nan 0.000 0.437 147 L N 0.167 121.425 121.223 0.059 0.000 2.042 147 L HA -0.161 4.180 4.340 0.001 0.000 0.210 147 L C 2.309 179.243 176.870 0.106 0.000 1.076 147 L CA 1.947 56.834 54.840 0.077 0.000 0.749 147 L CB -0.470 41.631 42.059 0.070 0.000 0.893 147 L HN 0.234 nan 8.230 nan 0.000 0.432 148 V N -4.563 115.436 119.914 0.142 0.000 3.646 148 V HA 0.082 4.202 4.120 0.001 0.000 0.277 148 V C 1.981 178.183 176.094 0.180 0.000 1.274 148 V CA 0.282 62.694 62.300 0.187 0.000 1.164 148 V CB -0.476 31.511 31.823 0.273 0.000 0.926 148 V HN 0.300 nan 8.190 nan 0.000 0.442 149 E N 2.488 122.773 120.200 0.142 0.000 2.209 149 E HA -0.112 4.238 4.350 0.001 0.000 0.196 149 E C 2.021 178.674 176.600 0.089 0.000 0.993 149 E CA 1.594 58.059 56.400 0.107 0.000 0.819 149 E CB -0.249 29.499 29.700 0.081 0.000 0.745 149 E HN 0.760 nan 8.360 nan 0.000 0.477 150 G N -0.398 108.459 108.800 0.094 0.000 3.141 150 G HA2 0.247 4.207 3.960 0.001 0.000 0.218 150 G HA3 0.247 4.207 3.960 0.001 0.000 0.218 150 G C 0.682 175.651 174.900 0.115 0.000 1.170 150 G CA 0.492 45.645 45.100 0.088 0.000 0.769 150 G HN 0.333 nan 8.290 nan 0.000 0.546 151 G N -0.683 108.205 108.800 0.146 0.000 3.420 151 G HA2 0.223 4.183 3.960 0.001 0.000 0.183 151 G HA3 0.223 4.183 3.960 0.001 0.000 0.183 151 G C 0.768 175.814 174.900 0.243 0.000 1.315 151 G CA 0.620 45.821 45.100 0.169 0.000 0.958 151 G HN 0.095 nan 8.290 nan 0.000 0.745 152 V N 1.896 121.943 119.914 0.223 0.000 2.594 152 V HA 0.033 4.153 4.120 0.001 0.000 0.253 152 V C 2.722 178.964 176.094 0.246 0.000 1.069 152 V CA 3.031 65.491 62.300 0.266 0.000 1.082 152 V CB -0.653 31.361 31.823 0.317 0.000 0.680 152 V HN 0.720 nan 8.190 nan 0.000 0.469 153 G N -1.115 107.821 108.800 0.228 0.000 2.450 153 G HA2 -0.259 3.702 3.960 0.001 0.000 0.220 153 G HA3 -0.259 3.702 3.960 0.001 0.000 0.220 153 G C 1.370 176.169 174.900 -0.169 0.000 1.130 153 G CA 0.662 45.739 45.100 -0.038 0.000 0.760 153 G HN 0.528 nan 8.290 nan 0.000 0.557 154 Q N -0.543 119.259 119.800 0.002 0.000 2.436 154 Q HA 0.060 4.400 4.340 0.001 0.000 0.209 154 Q C 0.784 176.587 176.000 -0.329 0.000 0.965 154 Q CA 0.530 56.256 55.803 -0.128 0.000 0.910 154 Q CB -0.061 28.625 28.738 -0.088 0.000 0.980 154 Q HN 0.630 nan 8.270 nan 0.000 0.491 155 F N -0.895 118.932 119.950 -0.205 0.000 2.735 155 F HA 0.351 4.879 4.527 0.001 0.000 0.304 155 F C 1.490 177.098 175.800 -0.321 0.000 1.119 155 F CA -0.321 57.559 58.000 -0.199 0.000 1.280 155 F CB -0.059 38.869 39.000 -0.120 0.000 0.994 155 F HN -0.069 nan 8.300 nan 0.000 0.520 156 A N 0.074 122.622 122.820 -0.453 0.000 1.865 156 A HA -0.190 4.130 4.320 0.001 0.000 0.217 156 A C 2.161 179.563 177.584 -0.303 0.000 1.191 156 A CA 2.198 53.775 52.037 -0.766 0.000 0.623 156 A CB -0.501 17.783 19.000 -1.193 0.000 0.826 156 A HN 0.251 nan 8.150 nan 0.000 0.444 157 D N -0.020 120.245 120.400 -0.224 0.000 2.123 157 D HA -0.090 4.550 4.640 0.001 0.000 0.196 157 D C 2.234 178.485 176.300 -0.082 0.000 0.992 157 D CA 1.541 55.466 54.000 -0.124 0.000 0.833 157 D CB -0.396 40.335 40.800 -0.116 0.000 0.954 157 D HN 0.439 nan 8.370 nan 0.000 0.455 158 A N 1.013 123.794 122.820 -0.066 0.000 1.933 158 A HA -0.118 4.202 4.320 0.001 0.000 0.218 158 A C 2.289 179.866 177.584 -0.013 0.000 1.175 158 A CA 0.827 52.865 52.037 0.001 0.000 0.628 158 A CB -0.739 18.334 19.000 0.121 0.000 0.814 158 A HN 0.276 nan 8.150 nan 0.000 0.444 159 L N -0.204 120.996 121.223 -0.038 0.000 2.027 159 L HA -0.126 4.215 4.340 0.001 0.000 0.206 159 L C 2.326 179.136 176.870 -0.099 0.000 1.074 159 L CA 1.539 56.316 54.840 -0.104 0.000 0.745 159 L CB -0.209 41.762 42.059 -0.146 0.000 0.898 159 L HN 0.198 nan 8.230 nan 0.000 0.433 160 V N 0.324 120.202 119.914 -0.061 0.000 2.407 160 V HA -0.253 3.867 4.120 0.001 0.000 0.248 160 V C 2.659 178.730 176.094 -0.038 0.000 1.055 160 V CA 1.607 63.883 62.300 -0.040 0.000 1.049 160 V CB -1.052 30.763 31.823 -0.012 0.000 0.662 160 V HN 0.596 nan 8.190 nan 0.000 0.455 161 A N -0.155 122.643 122.820 -0.038 0.000 2.206 161 A HA 0.382 4.702 4.320 0.001 0.000 0.211 161 A C 1.473 179.039 177.584 -0.030 0.000 1.158 161 A CA 0.731 52.751 52.037 -0.029 0.000 0.761 161 A CB -0.389 18.595 19.000 -0.026 0.000 0.801 161 A HN 0.539 nan 8.150 nan 0.000 0.473 162 A N 0.462 123.257 122.820 -0.042 0.000 2.410 162 A HA 0.609 4.929 4.320 0.001 0.000 0.292 162 A C 0.311 177.873 177.584 -0.037 0.000 1.232 162 A CA 0.467 52.479 52.037 -0.041 0.000 0.893 162 A CB -0.591 18.374 19.000 -0.059 0.000 1.131 162 A HN 1.231 nan 8.150 nan 0.000 0.530 163 A N 4.426 127.230 122.820 -0.026 0.000 2.475 163 A HA 0.858 5.178 4.320 0.001 0.000 0.301 163 A C -2.438 175.136 177.584 -0.016 0.000 1.059 163 A CA -1.348 50.677 52.037 -0.020 0.000 0.710 163 A CB 0.597 19.588 19.000 -0.016 0.000 1.288 163 A HN 0.724 nan 8.150 nan 0.000 0.408 164 P HA 0.404 nan 4.420 nan 0.000 0.270 164 P C -2.429 174.866 177.300 -0.009 0.000 1.223 164 P CA -0.572 62.521 63.100 -0.011 0.000 0.785 164 P CB -0.422 31.273 31.700 -0.009 0.000 0.923 165 P HA 0.188 nan 4.420 nan 0.000 0.272 165 P C 0.312 177.609 177.300 -0.005 0.000 1.240 165 P CA -0.110 62.986 63.100 -0.006 0.000 0.791 165 P CB 0.581 32.278 31.700 -0.006 0.000 0.978 166 G N -0.288 108.510 108.800 -0.004 0.000 2.882 166 G HA2 0.419 4.379 3.960 0.001 0.000 0.164 166 G HA3 0.419 4.379 3.960 0.001 0.000 0.164 166 G C 0.586 175.484 174.900 -0.003 0.000 1.429 166 G CA 0.018 45.116 45.100 -0.004 0.000 1.059 166 G HN 0.506 nan 8.290 nan 0.000 0.581 167 A N -0.260 122.558 122.820 -0.003 0.000 2.302 167 A HA 0.261 4.581 4.320 0.001 0.000 0.219 167 A C 1.074 178.656 177.584 -0.002 0.000 1.243 167 A CA 0.225 52.261 52.037 -0.002 0.000 0.856 167 A CB -0.640 18.359 19.000 -0.002 0.000 0.893 167 A HN 0.577 nan 8.150 nan 0.000 0.491 168 E N 0.791 120.990 120.200 -0.003 0.000 2.398 168 E HA 0.113 4.463 4.350 0.001 0.000 0.263 168 E C -0.295 176.304 176.600 -0.003 0.000 1.046 168 E CA -0.108 56.290 56.400 -0.003 0.000 0.908 168 E CB 1.035 30.733 29.700 -0.003 0.000 0.963 168 E HN 0.289 nan 8.360 nan 0.000 0.431 169 K N 0.000 120.399 120.400 -0.002 0.000 2.780 169 K HA 0.000 4.320 4.320 0.001 0.000 0.191 169 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 169 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543