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 3iso_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPVLGYWKI RGLAQPIRLL LEYVGDSYEE HSYGRCDGEK WQNDKHNLGL DATA SEQUENCE ELPNLPYYKD GNFSLTQSLA ILRYIADKHN MIGNTPVERA KISMIEGGLV DATA SEQUENCE DLRAGVSRIA YQETFEQLKV PYLQQLPSTL RMWSQFLGNN SYLHGSTPTH DATA SEQUENCE LDFMFYEALD VIRYLDPTSV EAFPNLMQFI HRIEALPNIK AFMESDRFIK DATA SEQUENCE WPLNGWSAYF GGGDAPPK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N 2.146 124.965 122.820 -0.001 0.000 2.498 2 A HA 0.641 4.960 4.320 -0.000 0.000 0.239 2 A C -2.362 175.207 177.584 -0.025 0.000 1.068 2 A CA -0.628 51.411 52.037 0.004 0.000 0.766 2 A CB -1.071 17.925 19.000 -0.006 0.000 1.003 2 A HN 0.634 nan 8.150 nan 0.000 0.497 3 P HA 0.172 nan 4.420 nan 0.000 0.266 3 P C -0.726 176.453 177.300 -0.202 0.000 1.193 3 P CA 0.028 63.024 63.100 -0.173 0.000 0.770 3 P CB 0.423 32.022 31.700 -0.169 0.000 0.836 4 V N 4.006 123.724 119.914 -0.326 0.000 2.435 4 V HA 0.298 4.418 4.120 -0.000 0.000 0.290 4 V C 0.005 175.945 176.094 -0.257 0.000 1.030 4 V CA -0.496 61.619 62.300 -0.308 0.000 0.881 4 V CB 1.358 32.945 31.823 -0.393 0.000 0.983 4 V HN 0.340 nan 8.190 nan 0.000 0.445 5 L N 5.066 126.206 121.223 -0.138 0.000 2.298 5 L HA 0.848 5.187 4.340 -0.000 0.000 0.284 5 L C 0.388 177.106 176.870 -0.253 0.000 1.013 5 L CA 0.242 55.019 54.840 -0.104 0.000 0.824 5 L CB 1.116 43.195 42.059 0.033 0.000 1.221 5 L HN 0.679 nan 8.230 nan 0.000 0.418 6 G N 3.646 112.055 108.800 -0.653 0.000 2.343 6 G HA2 0.525 4.485 3.960 -0.000 0.000 0.319 6 G HA3 0.525 4.485 3.960 -0.000 0.000 0.319 6 G C -1.875 172.747 174.900 -0.463 0.000 1.126 6 G CA -0.166 44.424 45.100 -0.850 0.000 0.889 6 G HN 0.564 nan 8.290 nan 0.000 0.457 7 Y N 0.587 120.692 120.300 -0.325 0.000 2.713 7 Y HA 0.463 5.012 4.550 -0.001 0.000 0.335 7 Y C -1.035 174.760 175.900 -0.174 0.000 1.222 7 Y CA -2.085 55.801 58.100 -0.357 0.000 1.061 7 Y CB 0.757 39.096 38.460 -0.203 0.000 1.314 7 Y HN 0.682 nan 8.280 nan 0.000 0.453 8 W N 3.022 123.921 121.300 -0.668 0.000 2.187 8 W HA 0.234 4.894 4.660 -0.001 0.000 0.348 8 W C 0.519 176.950 176.519 -0.146 0.000 1.282 8 W CA -0.135 57.000 57.345 -0.349 0.000 1.271 8 W CB 0.425 29.489 29.460 -0.660 0.000 1.170 8 W HN 0.337 nan 8.180 nan 0.000 0.583 9 K N 4.234 124.870 120.400 0.392 0.000 2.480 9 K HA 0.183 4.503 4.320 -0.000 0.000 0.241 9 K C -0.562 176.084 176.600 0.077 0.000 1.261 9 K CA 0.012 56.467 56.287 0.280 0.000 1.193 9 K CB -1.030 31.694 32.500 0.374 0.000 1.598 9 K HN 0.451 nan 8.250 nan 0.000 0.278 10 I N -2.656 117.857 120.570 -0.095 0.000 3.102 10 I HA 0.357 4.527 4.170 -0.000 0.000 0.310 10 I C 0.406 176.461 176.117 -0.103 0.000 1.246 10 I CA -1.354 59.747 61.300 -0.331 0.000 0.979 10 I CB 1.766 39.372 38.000 -0.657 0.000 1.267 10 I HN 0.031 nan 8.210 nan 0.000 0.451 11 R N 2.016 122.389 120.500 -0.210 0.000 2.078 11 R HA 0.221 4.561 4.340 -0.000 0.000 0.224 11 R C 1.367 177.676 176.300 0.014 0.000 1.149 11 R CA 1.761 57.794 56.100 -0.112 0.000 0.916 11 R CB -0.948 29.227 30.300 -0.208 0.000 0.821 11 R HN 1.044 nan 8.270 nan 0.000 0.434 12 G N 0.450 109.224 108.800 -0.043 0.000 2.596 12 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.295 12 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.295 12 G C 0.603 175.515 174.900 0.021 0.000 1.240 12 G CA 0.439 45.586 45.100 0.079 0.000 0.985 12 G HN 0.301 nan 8.290 nan 0.000 0.555 13 L N 1.036 122.241 121.223 -0.029 0.000 2.418 13 L HA 0.293 4.633 4.340 -0.000 0.000 0.218 13 L C 3.135 179.787 176.870 -0.363 0.000 1.125 13 L CA 1.310 56.038 54.840 -0.186 0.000 0.835 13 L CB -0.381 41.583 42.059 -0.159 0.000 0.953 13 L HN 0.704 nan 8.230 nan 0.000 0.454 14 A N -0.716 121.724 122.820 -0.633 0.000 2.132 14 A HA -0.121 4.199 4.320 -0.000 0.000 0.213 14 A C 2.139 179.616 177.584 -0.178 0.000 1.154 14 A CA 0.523 52.260 52.037 -0.500 0.000 0.753 14 A CB -0.101 18.498 19.000 -0.669 0.000 0.826 14 A HN 0.313 nan 8.150 nan 0.000 0.469 15 Q N 0.599 120.354 119.800 -0.074 0.000 2.135 15 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 15 Q C -0.955 175.099 176.000 0.090 0.000 0.981 15 Q CA 2.302 58.136 55.803 0.052 0.000 0.856 15 Q CB -0.985 27.802 28.738 0.082 0.000 0.902 15 Q HN 0.444 nan 8.270 nan 0.000 0.425 16 P HA -0.077 nan 4.420 nan 0.000 0.221 16 P C 0.631 177.951 177.300 0.033 0.000 1.150 16 P CA 1.093 64.281 63.100 0.147 0.000 0.800 16 P CB 0.019 31.810 31.700 0.152 0.000 0.787 17 I N -0.885 119.651 120.570 -0.057 0.000 2.252 17 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 17 I C 2.408 178.362 176.117 -0.272 0.000 1.102 17 I CA 1.413 62.627 61.300 -0.143 0.000 1.385 17 I CB -0.397 37.506 38.000 -0.162 0.000 1.064 17 I HN -0.132 nan 8.210 nan 0.000 0.414 18 R N 0.690 121.044 120.500 -0.244 0.000 2.081 18 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 18 R C 2.332 178.345 176.300 -0.477 0.000 1.131 18 R CA 1.224 57.097 56.100 -0.379 0.000 0.960 18 R CB -0.458 29.823 30.300 -0.030 0.000 0.856 18 R HN 0.308 nan 8.270 nan 0.000 0.436 19 L N 0.462 121.537 121.223 -0.246 0.000 2.042 19 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 19 L C 2.422 178.784 176.870 -0.848 0.000 1.076 19 L CA 0.837 55.430 54.840 -0.412 0.000 0.749 19 L CB -0.494 41.470 42.059 -0.159 0.000 0.893 19 L HN 0.191 nan 8.230 nan 0.000 0.432 20 L N -0.300 120.509 121.223 -0.690 0.000 2.017 20 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 20 L C 2.283 178.909 176.870 -0.406 0.000 1.073 20 L CA 1.739 56.252 54.840 -0.545 0.000 0.745 20 L CB -0.390 41.595 42.059 -0.122 0.000 0.894 20 L HN 0.094 nan 8.230 nan 0.000 0.432 21 L N -0.735 120.225 121.223 -0.437 0.000 2.093 21 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 21 L C 2.616 179.302 176.870 -0.307 0.000 1.085 21 L CA 0.909 55.514 54.840 -0.393 0.000 0.755 21 L CB -0.567 41.078 42.059 -0.690 0.000 0.904 21 L HN 0.318 nan 8.230 nan 0.000 0.435 22 E N -0.641 119.321 120.200 -0.397 0.000 2.106 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 22 E C 1.955 178.418 176.600 -0.228 0.000 0.984 22 E CA 1.151 57.368 56.400 -0.306 0.000 0.806 22 E CB -0.280 29.096 29.700 -0.540 0.000 0.750 22 E HN 0.468 nan 8.360 nan 0.000 0.458 23 Y N 2.199 122.259 120.300 -0.401 0.000 2.097 23 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 23 Y C 2.289 178.076 175.900 -0.190 0.000 1.152 23 Y CA 1.988 59.919 58.100 -0.281 0.000 1.136 23 Y CB -0.438 37.790 38.460 -0.386 0.000 0.975 23 Y HN -0.075 nan 8.280 nan 0.000 0.498 24 V N -1.645 117.968 119.914 -0.501 0.000 3.217 24 V HA 0.272 4.392 4.120 -0.000 0.000 0.264 24 V C 1.605 177.500 176.094 -0.331 0.000 1.135 24 V CA 0.942 62.901 62.300 -0.569 0.000 1.142 24 V CB -0.989 30.409 31.823 -0.708 0.000 0.754 24 V HN 0.841 nan 8.190 nan 0.000 0.484 25 G N 0.405 109.062 108.800 -0.239 0.000 2.182 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 25 G C -0.419 174.456 174.900 -0.041 0.000 1.042 25 G CA 0.194 45.223 45.100 -0.119 0.000 0.775 25 G HN 0.607 nan 8.290 nan 0.000 0.501 26 D N 0.593 120.981 120.400 -0.020 0.000 2.255 26 D HA 0.535 5.175 4.640 -0.000 0.000 0.249 26 D C 0.710 177.097 176.300 0.145 0.000 1.078 26 D CA 0.106 54.148 54.000 0.070 0.000 0.896 26 D CB 1.295 42.152 40.800 0.095 0.000 1.194 26 D HN 0.125 nan 8.370 nan 0.000 0.429 27 S N 1.280 117.053 115.700 0.121 0.000 2.564 27 S HA 0.447 4.917 4.470 -0.000 0.000 0.278 27 S C -0.414 174.308 174.600 0.204 0.000 1.333 27 S CA -0.358 57.904 58.200 0.103 0.000 1.048 27 S CB 0.142 63.363 63.200 0.035 0.000 0.900 27 S HN 0.440 nan 8.310 nan 0.000 0.505 28 Y N -0.719 119.567 120.300 -0.024 0.000 2.624 28 Y HA 0.659 5.209 4.550 -0.000 0.000 0.334 28 Y C -1.017 174.852 175.900 -0.051 0.000 1.155 28 Y CA -1.329 56.751 58.100 -0.033 0.000 1.046 28 Y CB 0.924 39.377 38.460 -0.012 0.000 1.316 28 Y HN 0.630 nan 8.280 nan 0.000 0.457 29 E N 0.959 121.097 120.200 -0.105 0.000 2.299 29 E HA 0.567 4.917 4.350 -0.000 0.000 0.265 29 E C -1.527 175.022 176.600 -0.084 0.000 0.911 29 E CA -1.195 55.094 56.400 -0.185 0.000 0.789 29 E CB 3.019 32.634 29.700 -0.142 0.000 1.246 29 E HN 0.707 nan 8.360 nan 0.000 0.427 30 E N 0.808 120.981 120.200 -0.045 0.000 2.195 30 E HA 0.291 4.641 4.350 -0.000 0.000 0.271 30 E C -1.042 175.592 176.600 0.057 0.000 0.923 30 E CA -0.971 55.441 56.400 0.020 0.000 0.790 30 E CB 1.283 31.046 29.700 0.106 0.000 1.155 30 E HN 0.385 nan 8.360 nan 0.000 0.402 31 H N 0.878 119.915 119.070 -0.055 0.000 2.623 31 H HA 0.285 4.841 4.556 -0.000 0.000 0.299 31 H C -0.777 174.422 175.328 -0.214 0.000 1.052 31 H CA -0.546 55.427 56.048 -0.125 0.000 1.231 31 H CB 0.928 30.659 29.762 -0.052 0.000 1.389 31 H HN 0.183 nan 8.280 nan 0.000 0.469 32 S N 3.573 119.219 115.700 -0.091 0.000 2.442 32 S HA 0.288 4.758 4.470 -0.000 0.000 0.297 32 S C -0.571 173.923 174.600 -0.176 0.000 1.131 32 S CA -0.576 57.598 58.200 -0.044 0.000 1.092 32 S CB 0.211 63.442 63.200 0.051 0.000 0.998 32 S HN 0.353 nan 8.310 nan 0.000 0.478 33 Y N 1.969 122.289 120.300 0.033 0.000 2.383 33 Y HA 0.455 5.005 4.550 -0.000 0.000 0.344 33 Y C 1.177 177.288 175.900 0.353 0.000 0.986 33 Y CA -0.403 57.762 58.100 0.109 0.000 1.175 33 Y CB 0.562 38.937 38.460 -0.141 0.000 1.152 33 Y HN 0.751 nan 8.280 nan 0.000 0.511 34 G N 2.257 111.240 108.800 0.305 0.000 2.621 34 G HA2 0.085 4.045 3.960 -0.000 0.000 0.271 34 G HA3 0.085 4.045 3.960 -0.000 0.000 0.271 34 G C 0.906 175.683 174.900 -0.205 0.000 1.236 34 G CA -0.658 44.530 45.100 0.146 0.000 0.958 34 G HN 0.795 nan 8.290 nan 0.000 0.512 35 R N -1.524 118.416 120.500 -0.935 0.000 2.159 35 R HA -0.086 4.254 4.340 -0.000 0.000 0.237 35 R C 1.306 177.234 176.300 -0.618 0.000 1.131 35 R CA 1.510 56.653 56.100 -1.596 0.000 0.982 35 R CB -0.358 28.918 30.300 -1.707 0.000 0.868 35 R HN 0.380 nan 8.270 nan 0.000 0.453 36 C N 0.849 119.957 119.300 -0.319 0.000 2.884 36 C HA 0.232 4.692 4.460 -0.000 0.000 0.287 36 C C 0.013 175.008 174.990 0.007 0.000 1.310 36 C CA -0.597 58.338 59.018 -0.139 0.000 1.725 36 C CB -0.099 27.571 27.740 -0.117 0.000 2.060 36 C HN 0.377 nan 8.230 nan 0.000 0.618 37 D N 0.961 121.432 120.400 0.118 0.000 2.395 37 D HA 0.096 4.736 4.640 -0.000 0.000 0.226 37 D C 1.862 178.421 176.300 0.430 0.000 1.146 37 D CA 0.297 54.467 54.000 0.283 0.000 0.830 37 D CB -0.066 40.951 40.800 0.363 0.000 0.958 37 D HN 0.524 nan 8.370 nan 0.000 0.501 38 G N 0.954 109.970 108.800 0.360 0.000 2.440 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 38 G C 1.526 176.618 174.900 0.320 0.000 1.154 38 G CA 0.489 45.849 45.100 0.433 0.000 0.767 38 G HN 0.158 nan 8.290 nan 0.000 0.552 39 E N 0.173 120.490 120.200 0.195 0.000 2.216 39 E HA -0.021 4.328 4.350 -0.000 0.000 0.192 39 E C 2.286 178.960 176.600 0.122 0.000 0.988 39 E CA 0.616 57.088 56.400 0.120 0.000 0.834 39 E CB -0.071 29.673 29.700 0.073 0.000 0.772 39 E HN 0.540 nan 8.360 nan 0.000 0.479 40 K N 0.527 121.045 120.400 0.197 0.000 2.026 40 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 40 K C 2.042 178.815 176.600 0.288 0.000 1.048 40 K CA 1.419 57.846 56.287 0.234 0.000 0.929 40 K CB -0.301 32.375 32.500 0.294 0.000 0.713 40 K HN 0.235 nan 8.250 nan 0.000 0.439 41 W N 1.251 122.587 121.300 0.059 0.000 2.355 41 W HA -0.247 4.412 4.660 -0.001 0.000 0.309 41 W C 1.513 177.943 176.519 -0.149 0.000 1.206 41 W CA 0.939 58.095 57.345 -0.314 0.000 1.284 41 W CB -0.042 29.017 29.460 -0.669 0.000 1.145 41 W HN 0.207 nan 8.180 nan 0.000 0.502 42 Q N 0.575 120.210 119.800 -0.275 0.000 2.181 42 Q HA -0.193 4.146 4.340 -0.000 0.000 0.205 42 Q C 1.552 177.353 176.000 -0.332 0.000 0.980 42 Q CA 1.432 57.005 55.803 -0.383 0.000 0.862 42 Q CB -0.840 27.829 28.738 -0.116 0.000 0.905 42 Q HN 0.443 nan 8.270 nan 0.000 0.429 43 N N 0.352 118.939 118.700 -0.189 0.000 2.446 43 N HA -0.063 4.677 4.740 -0.000 0.000 0.179 43 N C 0.691 176.108 175.510 -0.155 0.000 1.054 43 N CA 0.596 53.574 53.050 -0.120 0.000 0.905 43 N CB 0.188 38.656 38.487 -0.030 0.000 0.973 43 N HN 0.174 nan 8.380 nan 0.000 0.448 44 D N 0.128 120.388 120.400 -0.233 0.000 2.301 44 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 44 D C 1.765 177.809 176.300 -0.428 0.000 0.979 44 D CA 0.417 54.309 54.000 -0.180 0.000 0.874 44 D CB 0.249 41.104 40.800 0.091 0.000 0.968 44 D HN 0.227 nan 8.370 nan 0.000 0.510 45 K N 0.159 120.011 120.400 -0.912 0.000 2.103 45 K HA -0.160 4.159 4.320 -0.000 0.000 0.207 45 K C 1.154 177.279 176.600 -0.791 0.000 1.048 45 K CA 1.260 56.741 56.287 -1.344 0.000 0.930 45 K CB 0.053 31.506 32.500 -1.746 0.000 0.716 45 K HN 0.188 nan 8.250 nan 0.000 0.444 46 H N -0.561 118.304 119.070 -0.341 0.000 2.551 46 H HA 0.168 4.723 4.556 -0.001 0.000 0.271 46 H C 0.161 175.396 175.328 -0.154 0.000 0.984 46 H CA 0.222 56.147 56.048 -0.205 0.000 1.164 46 H CB 0.545 30.206 29.762 -0.168 0.000 1.437 46 H HN 0.264 nan 8.280 nan 0.000 0.550 47 N N 0.604 119.248 118.700 -0.093 0.000 2.351 47 N HA 0.047 4.787 4.740 -0.000 0.000 0.254 47 N C 0.317 175.778 175.510 -0.082 0.000 1.241 47 N CA 0.042 53.053 53.050 -0.065 0.000 0.883 47 N CB 1.177 39.632 38.487 -0.054 0.000 1.202 47 N HN 0.091 nan 8.380 nan 0.000 0.512 48 L N -0.376 120.773 121.223 -0.123 0.000 3.069 48 L HA 0.368 4.708 4.340 -0.000 0.000 0.271 48 L C 1.388 178.183 176.870 -0.124 0.000 1.201 48 L CA 0.088 54.841 54.840 -0.144 0.000 1.015 48 L CB -0.535 41.355 42.059 -0.282 0.000 1.371 48 L HN 0.292 nan 8.230 nan 0.000 0.574 49 G N 0.366 109.116 108.800 -0.084 0.000 2.155 49 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.257 49 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.257 49 G C 0.424 175.279 174.900 -0.075 0.000 0.983 49 G CA 0.265 45.325 45.100 -0.065 0.000 0.676 49 G HN 0.306 nan 8.290 nan 0.000 0.528 50 L N 0.197 121.366 121.223 -0.091 0.000 2.360 50 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 50 L C 1.590 178.439 176.870 -0.034 0.000 1.121 50 L CA -0.380 54.415 54.840 -0.074 0.000 0.845 50 L CB 0.740 42.755 42.059 -0.074 0.000 1.143 50 L HN 0.219 nan 8.230 nan 0.000 0.452 51 E N 3.298 123.478 120.200 -0.033 0.000 2.152 51 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 51 E C -0.014 176.590 176.600 0.008 0.000 0.983 51 E CA 0.938 57.331 56.400 -0.011 0.000 0.818 51 E CB 0.156 29.846 29.700 -0.016 0.000 0.758 51 E HN 0.489 nan 8.360 nan 0.000 0.467 52 L N 1.441 122.671 121.223 0.012 0.000 2.488 52 L HA 0.345 4.684 4.340 -0.000 0.000 0.250 52 L C -2.551 174.351 176.870 0.054 0.000 1.280 52 L CA -1.959 52.902 54.840 0.034 0.000 0.929 52 L CB 1.324 43.402 42.059 0.031 0.000 1.200 52 L HN -0.240 nan 8.230 nan 0.000 0.495 53 P HA 0.076 nan 4.420 nan 0.000 0.262 53 P C -0.474 176.938 177.300 0.188 0.000 1.182 53 P CA 0.559 63.703 63.100 0.072 0.000 0.761 53 P CB 0.522 32.162 31.700 -0.100 0.000 0.795 54 N N 1.932 120.822 118.700 0.316 0.000 3.355 54 N HA 0.362 5.102 4.740 -0.000 0.000 0.238 54 N C -2.030 173.544 175.510 0.107 0.000 1.466 54 N CA -0.479 52.733 53.050 0.269 0.000 0.882 54 N CB 0.776 39.348 38.487 0.143 0.000 1.406 54 N HN 0.092 nan 8.380 nan 0.000 0.500 55 L N 2.109 123.267 121.223 -0.109 0.000 2.356 55 L HA 0.574 4.914 4.340 -0.000 0.000 0.277 55 L C -2.059 174.859 176.870 0.079 0.000 0.996 55 L CA -1.459 53.238 54.840 -0.238 0.000 0.822 55 L CB 2.369 43.953 42.059 -0.792 0.000 1.256 55 L HN 0.422 nan 8.230 nan 0.000 0.413 56 P HA 0.259 nan 4.420 nan 0.000 0.278 56 P C -1.703 175.589 177.300 -0.012 0.000 1.258 56 P CA -0.253 62.797 63.100 -0.085 0.000 0.811 56 P CB 0.988 32.516 31.700 -0.287 0.000 1.063 57 Y N -1.429 118.858 120.300 -0.021 0.000 2.602 57 Y HA 0.736 5.286 4.550 -0.001 0.000 0.342 57 Y C -1.603 174.347 175.900 0.084 0.000 1.029 57 Y CA -1.733 56.381 58.100 0.024 0.000 1.080 57 Y CB 1.258 39.743 38.460 0.041 0.000 1.284 57 Y HN 0.392 nan 8.280 nan 0.000 0.485 58 Y N 1.201 121.599 120.300 0.165 0.000 2.421 58 Y HA 0.668 5.218 4.550 -0.000 0.000 0.339 58 Y C -1.595 174.340 175.900 0.058 0.000 0.996 58 Y CA -1.185 56.955 58.100 0.067 0.000 1.046 58 Y CB 1.931 40.380 38.460 -0.018 0.000 1.226 58 Y HN 0.761 nan 8.280 nan 0.000 0.445 59 K N 4.385 124.597 120.400 -0.314 0.000 2.535 59 K HA 0.309 4.629 4.320 -0.000 0.000 0.250 59 K C -2.154 174.279 176.600 -0.279 0.000 0.948 59 K CA -0.891 55.285 56.287 -0.185 0.000 0.796 59 K CB 1.875 34.354 32.500 -0.034 0.000 1.216 59 K HN 0.556 nan 8.250 nan 0.000 0.432 60 D N 2.347 122.701 120.400 -0.077 0.000 2.336 60 D HA 0.359 4.998 4.640 -0.000 0.000 0.248 60 D C 0.565 176.928 176.300 0.105 0.000 1.326 60 D CA 0.716 54.727 54.000 0.018 0.000 0.973 60 D CB 0.956 41.853 40.800 0.162 0.000 1.255 60 D HN 0.682 nan 8.370 nan 0.000 0.558 61 G N 4.537 113.369 108.800 0.054 0.000 2.565 61 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.295 61 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.295 61 G C 0.730 175.667 174.900 0.062 0.000 1.165 61 G CA 0.228 45.364 45.100 0.060 0.000 0.977 61 G HN 0.533 nan 8.290 nan 0.000 0.546 62 N N 0.667 119.417 118.700 0.084 0.000 2.270 62 N HA 0.239 4.979 4.740 -0.000 0.000 0.198 62 N C 0.034 175.621 175.510 0.128 0.000 1.117 62 N CA 0.222 53.316 53.050 0.074 0.000 0.845 62 N CB 0.311 38.838 38.487 0.067 0.000 0.980 62 N HN 0.336 nan 8.380 nan 0.000 0.486 63 F N 2.403 122.349 119.950 -0.006 0.000 2.404 63 F HA 0.460 4.987 4.527 -0.001 0.000 0.339 63 F C 0.267 176.061 175.800 -0.009 0.000 1.105 63 F CA -1.073 56.917 58.000 -0.017 0.000 1.087 63 F CB 0.936 39.923 39.000 -0.023 0.000 1.143 63 F HN -0.109 nan 8.300 nan 0.000 0.491 64 S N 6.201 121.467 115.700 -0.723 0.000 2.556 64 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 64 S C -1.623 172.554 174.600 -0.705 0.000 1.135 64 S CA -0.910 56.963 58.200 -0.546 0.000 0.858 64 S CB 1.801 64.864 63.200 -0.228 0.000 1.114 64 S HN 0.762 nan 8.310 nan 0.000 0.468 65 L N 1.400 122.394 121.223 -0.381 0.000 2.424 65 L HA 0.772 5.112 4.340 -0.000 0.000 0.258 65 L C -0.161 176.686 176.870 -0.038 0.000 0.995 65 L CA -0.672 54.014 54.840 -0.258 0.000 0.821 65 L CB 2.807 44.697 42.059 -0.282 0.000 1.383 65 L HN 1.098 nan 8.230 nan 0.000 0.410 66 T N -2.002 112.543 114.554 -0.015 0.000 2.773 66 T HA 0.652 5.001 4.350 -0.000 0.000 0.278 66 T C -1.252 173.456 174.700 0.013 0.000 1.011 66 T CA -0.782 61.344 62.100 0.043 0.000 1.014 66 T CB 1.829 70.741 68.868 0.072 0.000 1.293 66 T HN 0.449 nan 8.240 nan 0.000 0.554 67 Q N 0.196 120.008 119.800 0.020 0.000 2.554 67 Q HA -0.122 4.218 4.340 -0.000 0.000 0.224 67 Q C 1.165 177.157 176.000 -0.014 0.000 1.291 67 Q CA 0.671 56.480 55.803 0.009 0.000 0.526 67 Q CB -1.655 27.091 28.738 0.014 0.000 0.663 67 Q HN 1.209 nan 8.270 nan 0.000 0.319 68 S N 1.115 116.796 115.700 -0.032 0.000 2.387 68 S HA -0.221 4.249 4.470 -0.000 0.000 0.230 68 S C 1.530 176.112 174.600 -0.030 0.000 1.035 68 S CA 1.521 59.682 58.200 -0.065 0.000 1.014 68 S CB -0.015 63.127 63.200 -0.097 0.000 0.836 68 S HN 0.543 nan 8.310 nan 0.000 0.466 69 L N 1.919 123.142 121.223 -0.000 0.000 2.109 69 L HA 0.267 4.607 4.340 -0.000 0.000 0.207 69 L C 2.660 179.539 176.870 0.015 0.000 1.086 69 L CA 1.523 56.379 54.840 0.026 0.000 0.760 69 L CB -1.184 40.899 42.059 0.040 0.000 0.910 69 L HN 0.361 nan 8.230 nan 0.000 0.437 70 A N -0.476 122.349 122.820 0.008 0.000 1.930 70 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 70 A C 2.236 179.825 177.584 0.007 0.000 1.175 70 A CA 1.861 53.907 52.037 0.015 0.000 0.627 70 A CB -0.746 18.261 19.000 0.013 0.000 0.815 70 A HN 0.487 nan 8.150 nan 0.000 0.443 71 I N -0.573 119.976 120.570 -0.035 0.000 2.202 71 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 71 I C 2.368 178.432 176.117 -0.087 0.000 1.091 71 I CA 0.931 62.172 61.300 -0.098 0.000 1.368 71 I CB -0.307 37.624 38.000 -0.115 0.000 1.058 71 I HN 0.269 nan 8.210 nan 0.000 0.410 72 L N 0.234 121.422 121.223 -0.059 0.000 2.012 72 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 72 L C 2.741 179.530 176.870 -0.134 0.000 1.073 72 L CA 1.610 56.419 54.840 -0.051 0.000 0.748 72 L CB -0.483 41.601 42.059 0.042 0.000 0.891 72 L HN 0.159 nan 8.230 nan 0.000 0.431 73 R N -1.758 118.665 120.500 -0.129 0.000 2.148 73 R HA -0.178 4.162 4.340 -0.000 0.000 0.223 73 R C 2.214 178.451 176.300 -0.106 0.000 1.088 73 R CA 1.131 57.106 56.100 -0.208 0.000 0.985 73 R CB -0.317 29.933 30.300 -0.083 0.000 0.880 73 R HN 0.295 nan 8.270 nan 0.000 0.451 74 Y N 1.562 121.782 120.300 -0.134 0.000 2.114 74 Y HA -0.188 4.362 4.550 -0.001 0.000 0.284 74 Y C 1.883 177.719 175.900 -0.107 0.000 1.143 74 Y CA 1.421 59.462 58.100 -0.099 0.000 1.135 74 Y CB -0.335 38.077 38.460 -0.080 0.000 0.980 74 Y HN -0.124 nan 8.280 nan 0.000 0.499 75 I N 0.401 120.820 120.570 -0.252 0.000 2.163 75 I HA -0.350 3.819 4.170 -0.000 0.000 0.243 75 I C 2.707 178.776 176.117 -0.081 0.000 1.085 75 I CA 1.492 62.666 61.300 -0.208 0.000 1.347 75 I CB -0.922 37.010 38.000 -0.114 0.000 1.044 75 I HN 0.320 nan 8.210 nan 0.000 0.408 76 A N 0.233 122.966 122.820 -0.144 0.000 1.940 76 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 76 A C 2.085 179.614 177.584 -0.092 0.000 1.176 76 A CA 2.256 54.219 52.037 -0.124 0.000 0.631 76 A CB -0.656 18.036 19.000 -0.513 0.000 0.814 76 A HN 0.471 nan 8.150 nan 0.000 0.446 77 D N -0.190 120.105 120.400 -0.175 0.000 2.097 77 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 77 D C 1.634 177.815 176.300 -0.198 0.000 0.984 77 D CA 1.150 55.059 54.000 -0.152 0.000 0.826 77 D CB -0.135 40.581 40.800 -0.141 0.000 0.973 77 D HN 0.177 nan 8.370 nan 0.000 0.460 78 K N -0.158 120.044 120.400 -0.330 0.000 2.360 78 K HA -0.143 4.176 4.320 -0.000 0.000 0.201 78 K C 0.890 177.172 176.600 -0.531 0.000 1.046 78 K CA 0.834 56.858 56.287 -0.438 0.000 0.940 78 K CB -0.499 31.659 32.500 -0.570 0.000 0.748 78 K HN 0.469 nan 8.250 nan 0.000 0.465 79 H N -0.197 118.797 119.070 -0.126 0.000 2.486 79 H HA 0.212 4.768 4.556 -0.000 0.000 0.284 79 H C -0.559 174.756 175.328 -0.021 0.000 1.103 79 H CA -0.414 55.600 56.048 -0.057 0.000 1.089 79 H CB -0.289 29.459 29.762 -0.025 0.000 1.603 79 H HN 0.194 nan 8.280 nan 0.000 0.557 80 N N 0.488 119.191 118.700 0.006 0.000 2.725 80 N HA -0.212 4.527 4.740 -0.000 0.000 0.251 80 N C 0.038 175.591 175.510 0.072 0.000 1.031 80 N CA 0.541 53.604 53.050 0.022 0.000 0.720 80 N CB -0.714 37.783 38.487 0.018 0.000 0.930 80 N HN 0.461 nan 8.380 nan 0.000 0.543 81 M N -0.205 119.442 119.600 0.079 0.000 2.356 81 M HA 0.245 4.724 4.480 -0.000 0.000 0.262 81 M C 1.093 177.483 176.300 0.149 0.000 1.097 81 M CA 0.190 55.577 55.300 0.145 0.000 0.991 81 M CB 0.272 32.999 32.600 0.212 0.000 1.450 81 M HN 0.394 nan 8.290 nan 0.000 0.495 82 I N -2.779 117.831 120.570 0.067 0.000 3.976 82 I HA 0.609 4.778 4.170 -0.000 0.000 0.337 82 I C 0.633 176.775 176.117 0.041 0.000 1.359 82 I CA -0.361 60.971 61.300 0.054 0.000 1.098 82 I CB -0.071 37.921 38.000 -0.014 0.000 1.027 82 I HN 0.197 nan 8.210 nan 0.000 0.394 83 G N 1.982 110.821 108.800 0.064 0.000 2.661 83 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.685 83 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.685 83 G C -0.511 174.420 174.900 0.052 0.000 1.298 83 G CA -0.035 45.105 45.100 0.067 0.000 0.855 83 G HN 0.455 nan 8.290 nan 0.000 0.560 84 N N -0.946 117.787 118.700 0.056 0.000 2.118 84 N HA 0.362 5.101 4.740 -0.000 0.000 0.226 84 N C 0.247 175.777 175.510 0.033 0.000 1.305 84 N CA 0.480 53.554 53.050 0.040 0.000 0.890 84 N CB 1.443 39.957 38.487 0.045 0.000 1.118 84 N HN 1.001 nan 8.380 nan 0.000 0.511 85 T N -3.620 110.956 114.554 0.035 0.000 2.841 85 T HA 0.368 4.718 4.350 -0.000 0.000 0.296 85 T C -2.494 172.220 174.700 0.023 0.000 1.166 85 T CA -1.733 60.384 62.100 0.028 0.000 1.007 85 T CB 2.214 71.102 68.868 0.032 0.000 1.253 85 T HN -0.364 nan 8.240 nan 0.000 0.511 86 P HA -0.063 nan 4.420 nan 0.000 0.215 86 P C 1.727 179.037 177.300 0.015 0.000 1.153 86 P CA 0.559 63.668 63.100 0.015 0.000 0.853 86 P CB -0.079 31.628 31.700 0.012 0.000 0.788 87 V N -0.040 119.887 119.914 0.021 0.000 2.343 87 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 87 V C 2.488 178.600 176.094 0.029 0.000 1.051 87 V CA 1.931 64.246 62.300 0.024 0.000 1.036 87 V CB -1.012 30.829 31.823 0.029 0.000 0.654 87 V HN 0.201 nan 8.190 nan 0.000 0.451 88 E N -0.060 120.165 120.200 0.041 0.000 2.072 88 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 88 E C 2.470 179.058 176.600 -0.019 0.000 0.985 88 E CA 1.040 57.468 56.400 0.047 0.000 0.801 88 E CB -0.020 29.737 29.700 0.096 0.000 0.750 88 E HN 0.506 nan 8.360 nan 0.000 0.452 89 R N 0.020 120.518 120.500 -0.003 0.000 2.091 89 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 89 R C 2.403 178.690 176.300 -0.021 0.000 1.136 89 R CA 1.177 57.269 56.100 -0.012 0.000 0.959 89 R CB -0.310 29.992 30.300 0.004 0.000 0.856 89 R HN 0.156 nan 8.270 nan 0.000 0.437 90 A N 1.443 124.255 122.820 -0.012 0.000 1.898 90 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 90 A C 1.883 179.450 177.584 -0.028 0.000 1.181 90 A CA 1.188 53.217 52.037 -0.013 0.000 0.620 90 A CB -0.164 18.833 19.000 -0.004 0.000 0.819 90 A HN 0.065 nan 8.150 nan 0.000 0.442 91 K N -0.149 120.231 120.400 -0.034 0.000 2.097 91 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 91 K C 1.830 178.374 176.600 -0.092 0.000 1.049 91 K CA 1.263 57.527 56.287 -0.039 0.000 0.933 91 K CB -0.526 31.975 32.500 0.002 0.000 0.717 91 K HN 0.615 nan 8.250 nan 0.000 0.442 92 I N 0.949 121.425 120.570 -0.158 0.000 2.252 92 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 92 I C 2.171 178.260 176.117 -0.046 0.000 1.102 92 I CA 0.911 62.120 61.300 -0.153 0.000 1.385 92 I CB -0.232 37.671 38.000 -0.161 0.000 1.064 92 I HN 0.017 nan 8.210 nan 0.000 0.414 93 S N 0.653 116.342 115.700 -0.019 0.000 2.383 93 S HA -0.241 4.228 4.470 -0.000 0.000 0.229 93 S C 2.000 176.591 174.600 -0.015 0.000 1.030 93 S CA 1.617 59.819 58.200 0.005 0.000 1.002 93 S CB -0.350 62.854 63.200 0.006 0.000 0.829 93 S HN 0.446 nan 8.310 nan 0.000 0.467 94 M N 1.067 120.643 119.600 -0.040 0.000 2.080 94 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 94 M C 1.805 178.057 176.300 -0.081 0.000 1.068 94 M CA 1.712 56.974 55.300 -0.065 0.000 1.109 94 M CB -0.313 32.233 32.600 -0.089 0.000 1.342 94 M HN 0.255 nan 8.290 nan 0.000 0.405 95 I N 0.253 120.765 120.570 -0.095 0.000 2.315 95 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 95 I C 2.089 178.204 176.117 -0.003 0.000 1.117 95 I CA 1.323 62.575 61.300 -0.081 0.000 1.404 95 I CB -0.493 37.459 38.000 -0.080 0.000 1.071 95 I HN 0.381 nan 8.210 nan 0.000 0.419 96 E N 0.931 121.117 120.200 -0.023 0.000 2.058 96 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 96 E C 2.332 178.946 176.600 0.024 0.000 0.997 96 E CA 1.409 57.810 56.400 0.002 0.000 0.801 96 E CB -0.430 29.302 29.700 0.053 0.000 0.746 96 E HN 0.601 nan 8.360 nan 0.000 0.450 97 G N 0.589 109.404 108.800 0.025 0.000 2.422 97 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 97 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 97 G C 1.570 176.509 174.900 0.066 0.000 1.146 97 G CA 0.778 45.898 45.100 0.034 0.000 0.769 97 G HN 0.393 nan 8.290 nan 0.000 0.547 98 G N 0.603 109.466 108.800 0.105 0.000 2.422 98 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 98 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 98 G C 1.756 176.847 174.900 0.318 0.000 1.140 98 G CA 0.519 45.778 45.100 0.266 0.000 0.775 98 G HN 0.428 nan 8.290 nan 0.000 0.545 99 L N 0.206 121.487 121.223 0.095 0.000 2.179 99 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 99 L C 2.896 179.749 176.870 -0.028 0.000 1.096 99 L CA 0.099 54.855 54.840 -0.140 0.000 0.779 99 L CB -0.249 41.682 42.059 -0.212 0.000 0.922 99 L HN 0.065 nan 8.230 nan 0.000 0.443 100 V N -0.139 119.787 119.914 0.021 0.000 2.343 100 V HA -0.285 3.834 4.120 -0.000 0.000 0.247 100 V C 2.084 178.212 176.094 0.056 0.000 1.051 100 V CA 1.854 64.175 62.300 0.035 0.000 1.036 100 V CB -0.466 31.381 31.823 0.040 0.000 0.654 100 V HN 0.424 nan 8.190 nan 0.000 0.451 101 D N -0.158 120.289 120.400 0.079 0.000 2.123 101 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 101 D C 1.947 178.319 176.300 0.120 0.000 0.992 101 D CA 1.124 55.185 54.000 0.102 0.000 0.833 101 D CB -0.303 40.569 40.800 0.120 0.000 0.954 101 D HN 0.329 nan 8.370 nan 0.000 0.455 102 L N 0.704 121.993 121.223 0.110 0.000 2.046 102 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 102 L C 2.225 179.138 176.870 0.072 0.000 1.077 102 L CA 1.602 56.493 54.840 0.086 0.000 0.747 102 L CB -0.332 41.676 42.059 -0.085 0.000 0.896 102 L HN -0.171 nan 8.230 nan 0.000 0.432 103 R N -0.166 120.358 120.500 0.039 0.000 2.090 103 R HA 0.051 4.391 4.340 -0.000 0.000 0.228 103 R C 2.068 178.410 176.300 0.071 0.000 1.110 103 R CA 1.451 57.578 56.100 0.045 0.000 0.973 103 R CB -0.726 29.589 30.300 0.025 0.000 0.869 103 R HN 0.420 nan 8.270 nan 0.000 0.440 104 A N -0.447 122.421 122.820 0.080 0.000 2.014 104 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 104 A C 2.243 179.889 177.584 0.104 0.000 1.163 104 A CA 1.233 53.324 52.037 0.089 0.000 0.652 104 A CB -1.038 18.011 19.000 0.081 0.000 0.808 104 A HN 0.498 nan 8.150 nan 0.000 0.449 105 G N -0.529 108.353 108.800 0.135 0.000 2.432 105 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.219 105 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.219 105 G C 1.431 176.351 174.900 0.033 0.000 1.135 105 G CA 1.246 46.459 45.100 0.189 0.000 0.767 105 G HN 0.305 nan 8.290 nan 0.000 0.550 106 V N 0.981 120.892 119.914 -0.006 0.000 2.323 106 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 106 V C 3.058 179.145 176.094 -0.012 0.000 1.041 106 V CA 2.084 64.308 62.300 -0.126 0.000 1.025 106 V CB -0.402 31.421 31.823 -0.001 0.000 0.656 106 V HN 0.355 nan 8.190 nan 0.000 0.451 107 S N -0.316 115.426 115.700 0.069 0.000 2.399 107 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 107 S C 2.014 176.748 174.600 0.223 0.000 1.022 107 S CA 1.181 59.482 58.200 0.168 0.000 0.983 107 S CB -0.321 63.014 63.200 0.225 0.000 0.803 107 S HN 0.487 nan 8.310 nan 0.000 0.480 108 R N 0.790 121.374 120.500 0.140 0.000 2.235 108 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 108 R C 2.096 178.481 176.300 0.141 0.000 1.059 108 R CA 1.103 57.286 56.100 0.139 0.000 0.997 108 R CB -0.297 30.065 30.300 0.103 0.000 0.884 108 R HN 0.625 nan 8.270 nan 0.000 0.462 109 I N -4.895 115.744 120.570 0.114 0.000 4.032 109 I HA 0.291 4.461 4.170 -0.000 0.000 0.313 109 I C 1.958 178.237 176.117 0.270 0.000 1.272 109 I CA 0.350 61.743 61.300 0.156 0.000 1.307 109 I CB 0.046 38.086 38.000 0.066 0.000 1.155 109 I HN -0.202 nan 8.210 nan 0.000 0.431 110 A N 0.984 123.888 122.820 0.141 0.000 2.070 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 110 A C 1.811 179.337 177.584 -0.096 0.000 1.159 110 A CA 1.445 53.439 52.037 -0.072 0.000 0.656 110 A CB -1.008 17.849 19.000 -0.238 0.000 0.800 110 A HN 0.649 nan 8.150 nan 0.000 0.453 111 Y N -0.174 120.211 120.300 0.142 0.000 2.462 111 Y HA 0.138 4.687 4.550 -0.001 0.000 0.261 111 Y C 0.948 177.046 175.900 0.331 0.000 1.146 111 Y CA -0.053 58.155 58.100 0.180 0.000 1.283 111 Y CB 0.237 38.739 38.460 0.071 0.000 1.090 111 Y HN 0.337 nan 8.280 nan 0.000 0.526 112 Q N 0.928 120.942 119.800 0.357 0.000 2.288 112 Q HA 0.002 4.342 4.340 -0.000 0.000 0.254 112 Q C 0.808 176.712 176.000 -0.161 0.000 0.932 112 Q CA -0.137 55.766 55.803 0.166 0.000 0.902 112 Q CB 1.322 30.131 28.738 0.117 0.000 1.203 112 Q HN 0.389 nan 8.270 nan 0.000 0.415 113 E N 1.001 120.983 120.200 -0.364 0.000 2.160 113 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 113 E C 0.936 177.271 176.600 -0.442 0.000 0.991 113 E CA 1.585 57.486 56.400 -0.831 0.000 0.810 113 E CB 0.277 29.750 29.700 -0.378 0.000 0.742 113 E HN 0.722 nan 8.360 nan 0.000 0.466 114 T N -1.341 113.101 114.554 -0.186 0.000 3.317 114 T HA -0.017 4.333 4.350 -0.000 0.000 0.250 114 T C 1.163 175.833 174.700 -0.051 0.000 1.106 114 T CA -0.267 61.774 62.100 -0.098 0.000 0.986 114 T CB -0.400 68.434 68.868 -0.057 0.000 1.010 114 T HN 0.174 nan 8.240 nan 0.000 0.560 115 F N 3.081 122.943 119.950 -0.147 0.000 2.085 115 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 115 F C 2.035 177.813 175.800 -0.038 0.000 1.096 115 F CA 1.788 59.753 58.000 -0.058 0.000 1.227 115 F CB -0.252 38.759 39.000 0.019 0.000 0.983 115 F HN 0.136 nan 8.300 nan 0.000 0.482 116 E N 0.063 120.128 120.200 -0.226 0.000 2.153 116 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 116 E C 2.168 178.596 176.600 -0.287 0.000 0.988 116 E CA 1.395 57.604 56.400 -0.318 0.000 0.811 116 E CB -0.460 29.215 29.700 -0.042 0.000 0.746 116 E HN 0.694 nan 8.360 nan 0.000 0.466 117 Q N 0.256 119.940 119.800 -0.194 0.000 2.123 117 Q HA -0.023 4.316 4.340 -0.000 0.000 0.196 117 Q C 2.348 178.259 176.000 -0.149 0.000 0.958 117 Q CA 0.429 56.151 55.803 -0.135 0.000 0.841 117 Q CB 0.092 28.780 28.738 -0.082 0.000 0.915 117 Q HN 0.205 nan 8.270 nan 0.000 0.455 118 L N 1.011 122.133 121.223 -0.170 0.000 2.191 118 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 118 L C 2.544 179.313 176.870 -0.168 0.000 1.103 118 L CA 1.179 55.945 54.840 -0.124 0.000 0.769 118 L CB -0.387 41.625 42.059 -0.079 0.000 0.908 118 L HN 0.217 nan 8.230 nan 0.000 0.438 119 K N 0.266 120.429 120.400 -0.395 0.000 2.209 119 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 119 K C 1.879 178.413 176.600 -0.110 0.000 1.048 119 K CA 1.083 57.149 56.287 -0.368 0.000 0.940 119 K CB 0.100 32.147 32.500 -0.755 0.000 0.729 119 K HN 0.121 nan 8.250 nan 0.000 0.451 120 V N 2.113 121.958 119.914 -0.114 0.000 2.270 120 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 120 V C -0.922 175.161 176.094 -0.019 0.000 1.043 120 V CA 1.880 64.146 62.300 -0.057 0.000 1.014 120 V CB -1.057 30.731 31.823 -0.058 0.000 0.645 120 V HN 0.393 nan 8.190 nan 0.000 0.447 121 P HA -0.184 nan 4.420 nan 0.000 0.222 121 P C 1.574 178.888 177.300 0.023 0.000 1.153 121 P CA 1.449 64.551 63.100 0.004 0.000 0.798 121 P CB -0.095 31.611 31.700 0.011 0.000 0.796 122 Y N 1.460 121.725 120.300 -0.058 0.000 2.128 122 Y HA -0.170 4.380 4.550 -0.001 0.000 0.284 122 Y C 2.323 178.203 175.900 -0.033 0.000 1.154 122 Y CA 1.570 59.645 58.100 -0.041 0.000 1.149 122 Y CB -1.015 37.411 38.460 -0.056 0.000 0.976 122 Y HN -0.264 nan 8.280 nan 0.000 0.505 123 L N 0.051 121.267 121.223 -0.012 0.000 2.201 123 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 123 L C 2.352 179.166 176.870 -0.094 0.000 1.105 123 L CA 1.196 55.991 54.840 -0.076 0.000 0.775 123 L CB -0.539 41.526 42.059 0.011 0.000 0.913 123 L HN 0.371 nan 8.230 nan 0.000 0.440 124 Q N -0.347 119.410 119.800 -0.072 0.000 2.119 124 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 124 Q C 2.012 177.965 176.000 -0.078 0.000 0.972 124 Q CA 1.355 57.123 55.803 -0.058 0.000 0.847 124 Q CB 0.003 28.719 28.738 -0.037 0.000 0.903 124 Q HN 0.579 nan 8.270 nan 0.000 0.433 125 Q N -0.257 119.466 119.800 -0.128 0.000 2.376 125 Q HA 0.003 4.343 4.340 -0.000 0.000 0.206 125 Q C 1.849 177.747 176.000 -0.171 0.000 0.921 125 Q CA 0.021 55.750 55.803 -0.124 0.000 0.911 125 Q CB 0.170 28.842 28.738 -0.111 0.000 1.032 125 Q HN 0.209 nan 8.270 nan 0.000 0.510 126 L N 1.748 122.798 121.223 -0.289 0.000 2.079 126 L HA -0.095 4.244 4.340 -0.000 0.000 0.210 126 L C -1.068 175.751 176.870 -0.085 0.000 1.081 126 L CA 1.957 56.619 54.840 -0.297 0.000 0.752 126 L CB -0.900 40.910 42.059 -0.416 0.000 0.896 126 L HN 0.032 nan 8.230 nan 0.000 0.433 127 P HA -0.140 nan 4.420 nan 0.000 0.217 127 P C 1.974 179.332 177.300 0.097 0.000 1.150 127 P CA 1.981 65.158 63.100 0.127 0.000 0.832 127 P CB -0.235 31.544 31.700 0.132 0.000 0.787 128 S N -1.910 113.806 115.700 0.028 0.000 2.383 128 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 128 S C 1.914 176.490 174.600 -0.040 0.000 1.026 128 S CA 1.875 60.077 58.200 0.004 0.000 0.981 128 S CB -1.943 61.249 63.200 -0.014 0.000 0.818 128 S HN 0.088 nan 8.310 nan 0.000 0.472 129 T N 3.075 117.606 114.554 -0.037 0.000 2.708 129 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 129 T C 1.733 176.452 174.700 0.033 0.000 1.037 129 T CA 1.532 63.633 62.100 0.002 0.000 1.146 129 T CB -0.532 68.364 68.868 0.047 0.000 0.865 129 T HN 0.319 nan 8.240 nan 0.000 0.435 130 L N 0.498 121.688 121.223 -0.056 0.000 2.093 130 L HA -0.030 4.309 4.340 -0.000 0.000 0.208 130 L C 2.841 179.342 176.870 -0.616 0.000 1.085 130 L CA 1.170 55.863 54.840 -0.245 0.000 0.755 130 L CB -0.496 41.339 42.059 -0.373 0.000 0.904 130 L HN 0.176 nan 8.230 nan 0.000 0.435 131 R N 0.539 120.725 120.500 -0.523 0.000 2.081 131 R HA -0.230 4.109 4.340 -0.000 0.000 0.235 131 R C 2.408 178.594 176.300 -0.190 0.000 1.131 131 R CA 1.741 57.631 56.100 -0.350 0.000 0.960 131 R CB -0.264 30.075 30.300 0.065 0.000 0.856 131 R HN 0.282 nan 8.270 nan 0.000 0.436 132 M N -0.364 119.124 119.600 -0.186 0.000 2.073 132 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 132 M C 1.525 177.640 176.300 -0.309 0.000 1.070 132 M CA 2.107 57.245 55.300 -0.270 0.000 1.103 132 M CB -0.315 32.056 32.600 -0.381 0.000 1.321 132 M HN 0.275 nan 8.290 nan 0.000 0.405 133 W N -0.332 120.901 121.300 -0.112 0.000 2.381 133 W HA -0.126 4.534 4.660 0.000 0.000 0.301 133 W C 2.990 179.504 176.519 -0.007 0.000 1.205 133 W CA 1.291 58.598 57.345 -0.062 0.000 1.285 133 W CB -0.679 28.799 29.460 0.029 0.000 1.133 133 W HN 0.301 nan 8.180 nan 0.000 0.521 134 S N 0.181 115.926 115.700 0.077 0.000 2.368 134 S HA -0.247 4.223 4.470 -0.000 0.000 0.225 134 S C 1.747 176.391 174.600 0.074 0.000 1.030 134 S CA 1.727 59.959 58.200 0.053 0.000 0.999 134 S CB -0.259 62.889 63.200 -0.086 0.000 0.844 134 S HN 0.352 nan 8.310 nan 0.000 0.459 135 Q N -0.973 118.846 119.800 0.031 0.000 2.123 135 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 135 Q C 1.852 177.854 176.000 0.003 0.000 0.966 135 Q CA 1.353 57.168 55.803 0.021 0.000 0.845 135 Q CB -0.270 28.469 28.738 0.002 0.000 0.907 135 Q HN 0.676 nan 8.270 nan 0.000 0.439 136 F N 1.272 121.150 119.950 -0.121 0.000 2.102 136 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 136 F C 1.921 177.681 175.800 -0.066 0.000 1.105 136 F CA 1.034 58.950 58.000 -0.140 0.000 1.239 136 F CB -0.210 38.621 39.000 -0.282 0.000 0.991 136 F HN 0.050 nan 8.300 nan 0.000 0.474 137 L N 0.389 121.608 121.223 -0.008 0.000 2.046 137 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 137 L C 1.874 178.683 176.870 -0.100 0.000 1.077 137 L CA 1.647 56.450 54.840 -0.063 0.000 0.747 137 L CB -1.318 40.798 42.059 0.096 0.000 0.896 137 L HN 0.485 nan 8.230 nan 0.000 0.432 138 G N -0.310 108.465 108.800 -0.043 0.000 2.651 138 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.315 138 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.315 138 G C 0.777 175.673 174.900 -0.007 0.000 1.258 138 G CA 0.559 45.641 45.100 -0.031 0.000 1.002 138 G HN 0.458 nan 8.290 nan 0.000 0.551 139 N N 2.366 121.050 118.700 -0.028 0.000 2.270 139 N HA 0.052 4.792 4.740 -0.000 0.000 0.198 139 N C 0.466 175.957 175.510 -0.032 0.000 1.117 139 N CA 0.276 53.317 53.050 -0.015 0.000 0.845 139 N CB -0.178 38.300 38.487 -0.016 0.000 0.980 139 N HN 0.605 nan 8.380 nan 0.000 0.486 140 N N -0.072 118.597 118.700 -0.051 0.000 2.508 140 N HA 0.084 4.824 4.740 -0.000 0.000 0.264 140 N C 0.786 176.257 175.510 -0.065 0.000 1.216 140 N CA -0.098 52.917 53.050 -0.059 0.000 0.943 140 N CB 0.889 39.330 38.487 -0.078 0.000 1.113 140 N HN -0.125 nan 8.380 nan 0.000 0.447 141 S N 0.527 116.137 115.700 -0.149 0.000 2.387 141 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 141 S C -0.192 174.068 174.600 -0.566 0.000 1.026 141 S CA 1.109 59.059 58.200 -0.417 0.000 0.972 141 S CB -0.049 62.758 63.200 -0.655 0.000 0.814 141 S HN 0.468 nan 8.310 nan 0.000 0.477 142 Y N -1.230 119.158 120.300 0.147 0.000 2.634 142 Y HA 0.434 4.984 4.550 -0.001 0.000 0.340 142 Y C 0.857 176.822 175.900 0.109 0.000 1.058 142 Y CA -1.024 57.196 58.100 0.200 0.000 1.081 142 Y CB 0.952 39.468 38.460 0.093 0.000 1.295 142 Y HN -0.208 nan 8.280 nan 0.000 0.487 143 L N -0.056 121.337 121.223 0.282 0.000 2.093 143 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 143 L C 0.023 177.029 176.870 0.227 0.000 1.085 143 L CA 1.396 56.346 54.840 0.184 0.000 0.755 143 L CB -0.110 42.028 42.059 0.130 0.000 0.904 143 L HN 0.623 nan 8.230 nan 0.000 0.435 144 H N -1.265 117.875 119.070 0.118 0.000 2.856 144 H HA 0.502 5.057 4.556 -0.000 0.000 0.355 144 H C 0.120 175.498 175.328 0.083 0.000 1.079 144 H CA -0.048 56.054 56.048 0.089 0.000 1.240 144 H CB 1.292 31.110 29.762 0.092 0.000 1.701 144 H HN 0.172 nan 8.280 nan 0.000 0.527 145 G N 1.977 110.492 108.800 -0.476 0.000 2.645 145 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.246 145 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.246 145 G C 0.652 175.542 174.900 -0.017 0.000 1.322 145 G CA 0.304 45.263 45.100 -0.235 0.000 0.898 145 G HN 1.331 nan 8.290 nan 0.000 0.573 146 S N -1.360 114.362 115.700 0.038 0.000 2.578 146 S HA 0.537 5.007 4.470 -0.000 0.000 0.231 146 S C 0.720 175.447 174.600 0.212 0.000 0.994 146 S CA 1.152 59.427 58.200 0.126 0.000 0.956 146 S CB 0.230 63.473 63.200 0.071 0.000 0.870 146 S HN 2.089 nan 8.310 nan 0.000 0.494 147 T N -1.195 113.399 114.554 0.066 0.000 2.883 147 T HA 0.665 5.014 4.350 -0.000 0.000 0.296 147 T C -3.564 170.768 174.700 -0.613 0.000 1.117 147 T CA -2.306 59.679 62.100 -0.193 0.000 1.006 147 T CB 1.106 69.953 68.868 -0.035 0.000 1.191 147 T HN -0.201 nan 8.240 nan 0.000 0.508 148 P HA 0.284 nan 4.420 nan 0.000 0.266 148 P C 0.038 177.070 177.300 -0.448 0.000 1.195 148 P CA 0.129 62.590 63.100 -1.064 0.000 0.768 148 P CB 0.424 31.334 31.700 -1.317 0.000 0.838 149 T N -1.839 112.531 114.554 -0.307 0.000 2.742 149 T HA 0.279 4.629 4.350 -0.000 0.000 0.282 149 T C 1.401 176.125 174.700 0.040 0.000 1.025 149 T CA -0.418 61.691 62.100 0.016 0.000 1.020 149 T CB 0.551 69.486 68.868 0.111 0.000 1.317 149 T HN 0.514 nan 8.240 nan 0.000 0.538 150 H N 0.587 119.725 119.070 0.113 0.000 2.457 150 H HA 0.015 4.571 4.556 -0.000 0.000 0.297 150 H C 1.820 177.211 175.328 0.106 0.000 1.092 150 H CA 1.407 57.566 56.048 0.185 0.000 1.309 150 H CB -0.977 28.854 29.762 0.115 0.000 1.382 150 H HN 0.525 nan 8.280 nan 0.000 0.535 151 L N 0.965 121.845 121.223 -0.572 0.000 2.083 151 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 151 L C 2.231 179.037 176.870 -0.108 0.000 1.083 151 L CA 1.532 56.152 54.840 -0.366 0.000 0.752 151 L CB -0.340 41.531 42.059 -0.313 0.000 0.899 151 L HN 0.189 nan 8.230 nan 0.000 0.433 152 D N -0.103 120.219 120.400 -0.130 0.000 2.144 152 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 152 D C 2.123 178.427 176.300 0.007 0.000 0.978 152 D CA 1.344 55.373 54.000 0.049 0.000 0.833 152 D CB -0.087 40.633 40.800 -0.133 0.000 0.961 152 D HN 0.273 nan 8.370 nan 0.000 0.470 153 F N 0.941 121.009 119.950 0.198 0.000 2.206 153 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 153 F C 2.588 178.533 175.800 0.242 0.000 1.090 153 F CA 0.533 58.658 58.000 0.207 0.000 1.323 153 F CB -0.710 38.346 39.000 0.093 0.000 1.028 153 F HN -0.153 nan 8.300 nan 0.000 0.492 154 M N -1.117 118.646 119.600 0.271 0.000 2.080 154 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 154 M C 2.223 178.628 176.300 0.175 0.000 1.068 154 M CA 1.779 57.181 55.300 0.171 0.000 1.109 154 M CB -0.716 31.922 32.600 0.064 0.000 1.342 154 M HN 0.137 nan 8.290 nan 0.000 0.405 155 F N 0.136 120.060 119.950 -0.044 0.000 2.146 155 F HA -0.229 4.297 4.527 -0.000 0.000 0.298 155 F C 2.362 178.191 175.800 0.050 0.000 1.096 155 F CA 1.202 59.092 58.000 -0.183 0.000 1.275 155 F CB -0.931 37.860 39.000 -0.349 0.000 1.008 155 F HN 0.128 nan 8.300 nan 0.000 0.480 156 Y N 1.146 121.616 120.300 0.285 0.000 2.097 156 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 156 Y C 2.511 178.466 175.900 0.091 0.000 1.152 156 Y CA 2.450 60.681 58.100 0.218 0.000 1.136 156 Y CB -0.815 37.787 38.460 0.238 0.000 0.975 156 Y HN 0.196 nan 8.280 nan 0.000 0.498 157 E N 0.489 120.721 120.200 0.054 0.000 2.077 157 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 157 E C 2.251 178.777 176.600 -0.123 0.000 0.989 157 E CA 1.611 57.973 56.400 -0.063 0.000 0.800 157 E CB -0.654 29.128 29.700 0.136 0.000 0.746 157 E HN 0.519 nan 8.360 nan 0.000 0.452 158 A N 0.546 123.320 122.820 -0.077 0.000 1.902 158 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 158 A C 2.335 179.836 177.584 -0.138 0.000 1.181 158 A CA 1.522 53.510 52.037 -0.081 0.000 0.623 158 A CB -0.802 18.153 19.000 -0.075 0.000 0.818 158 A HN 0.348 nan 8.150 nan 0.000 0.443 159 L N -0.787 120.274 121.223 -0.270 0.000 2.046 159 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 159 L C 2.407 179.162 176.870 -0.193 0.000 1.077 159 L CA 1.793 56.464 54.840 -0.282 0.000 0.747 159 L CB -0.622 41.165 42.059 -0.453 0.000 0.896 159 L HN 0.397 nan 8.230 nan 0.000 0.432 160 D N -0.356 119.864 120.400 -0.300 0.000 2.117 160 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 160 D C 2.152 178.454 176.300 0.003 0.000 0.987 160 D CA 0.945 54.825 54.000 -0.200 0.000 0.829 160 D CB 0.164 40.732 40.800 -0.388 0.000 0.961 160 D HN -0.009 nan 8.370 nan 0.000 0.460 161 V N 0.461 120.372 119.914 -0.005 0.000 2.261 161 V HA -0.214 3.905 4.120 -0.000 0.000 0.246 161 V C 2.534 178.768 176.094 0.233 0.000 1.047 161 V CA 1.363 63.731 62.300 0.113 0.000 1.015 161 V CB -0.406 31.445 31.823 0.048 0.000 0.642 161 V HN 0.294 nan 8.190 nan 0.000 0.446 162 I N -0.571 120.078 120.570 0.132 0.000 2.208 162 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 162 I C 2.772 178.980 176.117 0.150 0.000 1.097 162 I CA 1.651 63.039 61.300 0.146 0.000 1.363 162 I CB -0.482 37.582 38.000 0.106 0.000 1.051 162 I HN 0.216 nan 8.210 nan 0.000 0.413 163 R N -0.036 120.533 120.500 0.116 0.000 2.091 163 R HA -0.252 4.088 4.340 -0.000 0.000 0.238 163 R C 2.442 178.831 176.300 0.148 0.000 1.136 163 R CA 1.948 58.111 56.100 0.104 0.000 0.959 163 R CB -0.436 29.906 30.300 0.070 0.000 0.856 163 R HN 0.336 nan 8.270 nan 0.000 0.437 164 Y N 0.621 121.027 120.300 0.176 0.000 2.242 164 Y HA -0.223 4.327 4.550 -0.001 0.000 0.291 164 Y C 1.969 178.077 175.900 0.347 0.000 1.137 164 Y CA 1.291 59.554 58.100 0.271 0.000 1.181 164 Y CB -0.183 38.469 38.460 0.320 0.000 0.989 164 Y HN 0.074 nan 8.280 nan 0.000 0.527 165 L N 0.264 121.744 121.223 0.428 0.000 2.093 165 L HA -0.032 4.307 4.340 -0.000 0.000 0.208 165 L C -0.254 176.640 176.870 0.041 0.000 1.085 165 L CA 2.105 56.974 54.840 0.048 0.000 0.755 165 L CB -0.441 41.411 42.059 -0.345 0.000 0.904 165 L HN 0.277 nan 8.230 nan 0.000 0.435 166 D N -2.353 118.084 120.400 0.062 0.000 2.411 166 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 166 D C -2.128 174.194 176.300 0.037 0.000 1.307 166 D CA -1.154 52.870 54.000 0.040 0.000 0.930 166 D CB 1.175 42.007 40.800 0.052 0.000 1.395 166 D HN -0.119 nan 8.370 nan 0.000 0.536 167 P HA -0.150 nan 4.420 nan 0.000 0.216 167 P C 1.342 178.660 177.300 0.030 0.000 1.150 167 P CA 1.486 64.595 63.100 0.015 0.000 0.843 167 P CB 0.136 31.828 31.700 -0.014 0.000 0.787 168 T N -5.054 109.514 114.554 0.022 0.000 3.085 168 T HA 0.040 4.390 4.350 -0.000 0.000 0.263 168 T C 1.858 176.580 174.700 0.036 0.000 1.127 168 T CA 0.829 62.941 62.100 0.020 0.000 1.103 168 T CB -0.965 67.905 68.868 0.004 0.000 0.921 168 T HN -0.067 nan 8.240 nan 0.000 0.510 169 S N 1.177 116.911 115.700 0.057 0.000 2.356 169 S HA -0.043 4.426 4.470 -0.000 0.000 0.223 169 S C 2.118 176.824 174.600 0.176 0.000 1.032 169 S CA 1.243 59.502 58.200 0.098 0.000 1.005 169 S CB -0.419 62.835 63.200 0.090 0.000 0.867 169 S HN 0.457 nan 8.310 nan 0.000 0.449 170 V N 1.578 121.576 119.914 0.139 0.000 2.488 170 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 170 V C 2.054 178.248 176.094 0.166 0.000 1.046 170 V CA 1.261 63.659 62.300 0.163 0.000 1.053 170 V CB -0.623 31.237 31.823 0.062 0.000 0.679 170 V HN 0.442 nan 8.190 nan 0.000 0.458 171 E N 0.637 120.893 120.200 0.093 0.000 2.338 171 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 171 E C 2.149 178.762 176.600 0.021 0.000 1.007 171 E CA 0.905 57.342 56.400 0.061 0.000 0.849 171 E CB -0.210 29.513 29.700 0.039 0.000 0.774 171 E HN 0.606 nan 8.360 nan 0.000 0.506 172 A N 0.444 123.253 122.820 -0.019 0.000 2.172 172 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 172 A C 0.360 177.654 177.584 -0.482 0.000 1.154 172 A CA 0.608 52.498 52.037 -0.245 0.000 0.701 172 A CB -0.088 18.712 19.000 -0.333 0.000 0.789 172 A HN 0.100 nan 8.150 nan 0.000 0.465 173 F N -1.110 118.855 119.950 0.025 0.000 2.443 173 F HA 0.368 4.895 4.527 -0.001 0.000 0.369 173 F C -1.913 173.907 175.800 0.035 0.000 1.090 173 F CA -2.140 55.881 58.000 0.035 0.000 1.129 173 F CB 1.590 40.619 39.000 0.050 0.000 1.367 173 F HN -0.035 nan 8.300 nan 0.000 0.465 174 P HA -0.217 nan 4.420 nan 0.000 0.217 174 P C 1.383 178.761 177.300 0.130 0.000 1.148 174 P CA 1.434 64.598 63.100 0.107 0.000 0.828 174 P CB 0.179 31.921 31.700 0.070 0.000 0.783 175 N N -0.617 118.180 118.700 0.160 0.000 2.459 175 N HA -0.091 4.649 4.740 -0.000 0.000 0.181 175 N C 1.488 177.096 175.510 0.164 0.000 1.046 175 N CA 1.035 54.172 53.050 0.146 0.000 0.904 175 N CB -1.269 37.300 38.487 0.136 0.000 0.964 175 N HN 0.224 nan 8.380 nan 0.000 0.444 176 L N -0.462 120.858 121.223 0.161 0.000 2.131 176 L HA 0.084 4.423 4.340 -0.000 0.000 0.206 176 L C 2.241 179.146 176.870 0.059 0.000 1.087 176 L CA 0.652 55.544 54.840 0.087 0.000 0.767 176 L CB -0.328 41.755 42.059 0.040 0.000 0.917 176 L HN 0.056 nan 8.230 nan 0.000 0.441 177 M N -0.435 119.186 119.600 0.034 0.000 2.175 177 M HA -0.182 4.297 4.480 -0.000 0.000 0.264 177 M C 2.162 178.348 176.300 -0.190 0.000 1.063 177 M CA 1.631 56.864 55.300 -0.112 0.000 1.119 177 M CB -0.987 31.590 32.600 -0.037 0.000 1.377 177 M HN 0.274 nan 8.290 nan 0.000 0.415 178 Q N -1.038 118.777 119.800 0.026 0.000 2.119 178 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 178 Q C 1.914 177.952 176.000 0.064 0.000 0.972 178 Q CA 1.341 57.194 55.803 0.083 0.000 0.847 178 Q CB -0.279 28.523 28.738 0.107 0.000 0.903 178 Q HN 0.464 nan 8.270 nan 0.000 0.433 179 F N 0.809 120.730 119.950 -0.047 0.000 2.146 179 F HA -0.174 4.353 4.527 0.000 0.000 0.298 179 F C 1.762 177.556 175.800 -0.010 0.000 1.096 179 F CA 1.168 59.149 58.000 -0.032 0.000 1.275 179 F CB -0.030 38.967 39.000 -0.004 0.000 1.008 179 F HN -0.036 nan 8.300 nan 0.000 0.480 180 I N -0.146 120.446 120.570 0.037 0.000 2.163 180 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 180 I C 2.418 178.536 176.117 0.001 0.000 1.085 180 I CA 1.344 62.671 61.300 0.044 0.000 1.347 180 I CB -0.712 37.249 38.000 -0.066 0.000 1.044 180 I HN 0.217 nan 8.210 nan 0.000 0.408 181 H N 0.130 119.231 119.070 0.051 0.000 2.387 181 H HA -0.132 4.423 4.556 -0.000 0.000 0.299 181 H C 2.237 177.534 175.328 -0.052 0.000 1.090 181 H CA 1.196 57.254 56.048 0.016 0.000 1.332 181 H CB -0.483 29.293 29.762 0.024 0.000 1.386 181 H HN 0.323 nan 8.280 nan 0.000 0.516 182 R N 0.523 121.013 120.500 -0.016 0.000 2.081 182 R HA -0.091 4.248 4.340 -0.000 0.000 0.235 182 R C 1.960 178.179 176.300 -0.136 0.000 1.131 182 R CA 0.955 57.001 56.100 -0.090 0.000 0.960 182 R CB 0.024 30.203 30.300 -0.202 0.000 0.856 182 R HN 0.098 nan 8.270 nan 0.000 0.436 183 I N 1.355 121.746 120.570 -0.298 0.000 2.252 183 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 183 I C 1.847 177.831 176.117 -0.222 0.000 1.102 183 I CA 1.485 62.592 61.300 -0.322 0.000 1.385 183 I CB -1.060 36.599 38.000 -0.568 0.000 1.064 183 I HN 0.294 nan 8.210 nan 0.000 0.414 184 E N 0.774 120.871 120.200 -0.173 0.000 2.268 184 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 184 E C 2.114 178.694 176.600 -0.033 0.000 0.995 184 E CA 0.983 57.327 56.400 -0.094 0.000 0.836 184 E CB -0.012 29.718 29.700 0.050 0.000 0.763 184 E HN 0.448 nan 8.360 nan 0.000 0.491 185 A N 0.795 123.609 122.820 -0.009 0.000 2.169 185 A HA 0.051 4.371 4.320 -0.000 0.000 0.212 185 A C 0.993 178.593 177.584 0.026 0.000 1.153 185 A CA -0.030 52.013 52.037 0.011 0.000 0.756 185 A CB -0.169 18.843 19.000 0.020 0.000 0.813 185 A HN 0.079 nan 8.150 nan 0.000 0.471 186 L N 0.304 121.550 121.223 0.037 0.000 2.513 186 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 186 L C -1.484 175.435 176.870 0.080 0.000 1.187 186 L CA -1.242 53.652 54.840 0.092 0.000 0.895 186 L CB 0.536 42.684 42.059 0.149 0.000 1.147 186 L HN 0.090 nan 8.230 nan 0.000 0.483 187 P HA -0.144 nan 4.420 nan 0.000 0.216 187 P C 0.797 178.127 177.300 0.050 0.000 1.150 187 P CA 1.185 64.314 63.100 0.048 0.000 0.843 187 P CB 0.174 31.896 31.700 0.038 0.000 0.787 188 N N -1.327 117.415 118.700 0.070 0.000 2.354 188 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 188 N C 1.512 177.070 175.510 0.081 0.000 1.021 188 N CA 0.786 53.867 53.050 0.051 0.000 0.887 188 N CB -0.531 37.959 38.487 0.005 0.000 0.974 188 N HN 0.119 nan 8.380 nan 0.000 0.437 189 I N 1.092 121.719 120.570 0.096 0.000 2.333 189 I HA -0.121 4.048 4.170 -0.000 0.000 0.246 189 I C 2.220 178.360 176.117 0.038 0.000 1.106 189 I CA 0.827 62.181 61.300 0.089 0.000 1.411 189 I CB -0.849 37.175 38.000 0.039 0.000 1.082 189 I HN 0.143 nan 8.210 nan 0.000 0.420 190 K N 1.431 121.833 120.400 0.003 0.000 2.063 190 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 190 K C 2.166 178.741 176.600 -0.041 0.000 1.048 190 K CA 1.682 57.944 56.287 -0.043 0.000 0.928 190 K CB 0.015 32.501 32.500 -0.023 0.000 0.713 190 K HN 0.232 nan 8.250 nan 0.000 0.442 191 A N 0.621 123.452 122.820 0.018 0.000 1.898 191 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 191 A C 1.966 179.598 177.584 0.080 0.000 1.181 191 A CA 1.225 53.284 52.037 0.036 0.000 0.620 191 A CB -0.747 18.284 19.000 0.051 0.000 0.819 191 A HN 0.528 nan 8.150 nan 0.000 0.442 192 F N 0.475 120.388 119.950 -0.063 0.000 2.084 192 F HA -0.114 4.412 4.527 -0.001 0.000 0.296 192 F C 2.210 177.917 175.800 -0.154 0.000 1.111 192 F CA 1.864 59.843 58.000 -0.035 0.000 1.224 192 F CB -0.505 38.499 39.000 0.007 0.000 0.991 192 F HN 0.146 nan 8.300 nan 0.000 0.471 193 M N -0.145 119.117 119.600 -0.564 0.000 2.279 193 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 193 M C 1.496 177.402 176.300 -0.657 0.000 1.062 193 M CA 1.643 56.215 55.300 -1.214 0.000 1.099 193 M CB -0.471 31.581 32.600 -0.913 0.000 1.394 193 M HN 0.205 nan 8.290 nan 0.000 0.426 194 E N 0.026 120.047 120.200 -0.299 0.000 2.479 194 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 194 E C 0.649 177.212 176.600 -0.062 0.000 1.049 194 E CA -0.116 56.201 56.400 -0.138 0.000 0.870 194 E CB 0.314 29.968 29.700 -0.078 0.000 0.944 194 E HN 0.405 nan 8.360 nan 0.000 0.492 195 S N 0.039 115.710 115.700 -0.049 0.000 2.669 195 S HA 0.112 4.582 4.470 -0.000 0.000 0.270 195 S C 0.644 175.281 174.600 0.063 0.000 1.225 195 S CA -0.772 57.449 58.200 0.035 0.000 0.991 195 S CB 1.279 64.542 63.200 0.106 0.000 0.987 195 S HN -0.157 nan 8.310 nan 0.000 0.552 196 D N 0.380 120.824 120.400 0.073 0.000 2.269 196 D HA 0.010 4.650 4.640 -0.000 0.000 0.208 196 D C 1.967 178.329 176.300 0.104 0.000 0.963 196 D CA 0.793 54.839 54.000 0.077 0.000 0.864 196 D CB -0.192 40.642 40.800 0.057 0.000 0.936 196 D HN 0.535 nan 8.370 nan 0.000 0.505 197 R N -0.231 120.354 120.500 0.141 0.000 2.152 197 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 197 R C 0.776 177.204 176.300 0.213 0.000 1.117 197 R CA 0.063 56.284 56.100 0.202 0.000 0.981 197 R CB -0.285 30.221 30.300 0.343 0.000 0.870 197 R HN 0.130 nan 8.270 nan 0.000 0.451 198 F N 1.638 121.529 119.950 -0.098 0.000 2.484 198 F HA 0.156 4.683 4.527 -0.000 0.000 0.360 198 F C 0.268 176.006 175.800 -0.103 0.000 1.101 198 F CA -0.443 57.367 58.000 -0.315 0.000 1.251 198 F CB 0.472 39.156 39.000 -0.526 0.000 1.132 198 F HN -0.172 nan 8.300 nan 0.000 0.570 199 I N 7.749 127.883 120.570 -0.727 0.000 2.306 199 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 199 I C 0.559 176.169 176.117 -0.845 0.000 1.036 199 I CA -0.359 60.624 61.300 -0.527 0.000 1.221 199 I CB 1.207 39.046 38.000 -0.268 0.000 1.385 199 I HN 0.672 nan 8.210 nan 0.000 0.472 200 K N 5.418 125.558 120.400 -0.434 0.000 2.379 200 K HA 0.109 4.428 4.320 -0.000 0.000 0.194 200 K C 0.097 176.710 176.600 0.022 0.000 1.031 200 K CA 0.070 56.246 56.287 -0.184 0.000 1.037 200 K CB 0.905 33.510 32.500 0.175 0.000 0.824 200 K HN 0.577 nan 8.250 nan 0.000 0.516 201 W N 2.006 123.165 121.300 -0.235 0.000 3.419 201 W HA 0.290 4.950 4.660 -0.000 0.000 0.298 201 W C -3.186 173.204 176.519 -0.214 0.000 1.260 201 W CA -1.697 55.502 57.345 -0.242 0.000 1.199 201 W CB 1.649 30.993 29.460 -0.194 0.000 1.349 201 W HN -0.226 nan 8.180 nan 0.000 0.557 202 P HA 0.222 nan 4.420 nan 0.000 0.278 202 P C 0.628 177.213 177.300 -1.190 0.000 1.258 202 P CA -0.215 61.922 63.100 -1.604 0.000 0.811 202 P CB 1.757 32.737 31.700 -1.199 0.000 1.063 203 L N -0.557 119.820 121.223 -1.410 0.000 2.127 203 L HA 0.055 4.395 4.340 -0.000 0.000 0.203 203 L C 1.284 177.774 176.870 -0.633 0.000 1.080 203 L CA 1.066 55.387 54.840 -0.865 0.000 0.768 203 L CB -0.591 40.932 42.059 -0.893 0.000 0.924 203 L HN 0.392 nan 8.230 nan 0.000 0.444 204 N N -0.420 117.830 118.700 -0.750 0.000 2.906 204 N HA 0.311 5.051 4.740 -0.000 0.000 0.327 204 N C -0.078 175.064 175.510 -0.614 0.000 1.344 204 N CA -0.195 52.531 53.050 -0.540 0.000 0.823 204 N CB 0.492 38.568 38.487 -0.685 0.000 1.351 204 N HN -0.052 nan 8.380 nan 0.000 0.604 205 G N -0.567 108.008 108.800 -0.375 0.000 2.594 205 G HA2 0.013 3.972 3.960 -0.000 0.000 0.243 205 G HA3 0.013 3.972 3.960 -0.000 0.000 0.243 205 G C 0.702 175.328 174.900 -0.457 0.000 1.229 205 G CA -0.443 44.342 45.100 -0.525 0.000 0.843 205 G HN 0.552 nan 8.290 nan 0.000 0.578 206 W N 0.313 121.440 121.300 -0.289 0.000 2.421 206 W HA -0.126 4.534 4.660 -0.000 0.000 0.270 206 W C 2.407 178.779 176.519 -0.246 0.000 1.233 206 W CA 1.177 58.372 57.345 -0.249 0.000 1.226 206 W CB -0.539 28.810 29.460 -0.186 0.000 1.121 206 W HN 0.664 nan 8.180 nan 0.000 0.579 207 S N -0.192 115.511 115.700 0.006 0.000 2.593 207 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 207 S C 0.953 175.396 174.600 -0.262 0.000 0.966 207 S CA 0.139 58.280 58.200 -0.098 0.000 0.914 207 S CB -0.322 62.850 63.200 -0.048 0.000 0.776 207 S HN 0.025 nan 8.310 nan 0.000 0.523 208 A N 0.651 123.276 122.820 -0.324 0.000 2.425 208 A HA 0.521 4.841 4.320 -0.000 0.000 0.242 208 A C 0.441 177.720 177.584 -0.508 0.000 1.077 208 A CA -0.257 51.463 52.037 -0.527 0.000 0.781 208 A CB -0.115 18.269 19.000 -1.026 0.000 1.020 208 A HN 0.467 nan 8.150 nan 0.000 0.494 209 Y N -0.062 120.082 120.300 -0.261 0.000 2.475 209 Y HA 0.149 4.699 4.550 -0.000 0.000 0.289 209 Y C 0.451 176.134 175.900 -0.362 0.000 1.121 209 Y CA 1.108 59.092 58.100 -0.194 0.000 1.257 209 Y CB 0.099 38.527 38.460 -0.054 0.000 1.026 209 Y HN 0.580 nan 8.280 nan 0.000 0.555 210 F N -0.415 119.159 119.950 -0.627 0.000 2.540 210 F HA 0.610 5.136 4.527 -0.000 0.000 0.317 210 F C 0.696 176.204 175.800 -0.487 0.000 1.104 210 F CA -0.976 56.609 58.000 -0.693 0.000 0.913 210 F CB 1.849 40.047 39.000 -1.336 0.000 1.170 210 F HN 0.041 nan 8.300 nan 0.000 0.450 211 G N 2.886 110.786 108.800 -1.500 0.000 2.153 211 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.252 211 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.252 211 G C 0.289 174.535 174.900 -1.090 0.000 0.994 211 G CA 0.241 44.451 45.100 -1.483 0.000 0.698 211 G HN 1.372 nan 8.290 nan 0.000 0.521 212 G N -1.341 107.102 108.800 -0.595 0.000 2.828 212 G HA2 0.909 4.869 3.960 -0.000 0.000 0.244 212 G HA3 0.909 4.869 3.960 -0.000 0.000 0.244 212 G C 0.924 175.824 174.900 -0.000 0.000 1.365 212 G CA 0.663 45.519 45.100 -0.406 0.000 1.041 212 G HN 1.998 nan 8.290 nan 0.000 0.560 213 G N -1.201 107.641 108.800 0.071 0.000 2.860 213 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.553 213 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.553 213 G C 0.236 175.367 174.900 0.385 0.000 1.439 213 G CA 0.348 45.573 45.100 0.208 0.000 0.879 213 G HN 0.520 nan 8.290 nan 0.000 0.545 214 D N 0.460 121.035 120.400 0.291 0.000 2.323 214 D HA 0.384 5.024 4.640 -0.000 0.000 0.209 214 D C 1.317 177.781 176.300 0.273 0.000 0.973 214 D CA 1.779 55.969 54.000 0.317 0.000 0.874 214 D CB 0.301 41.191 40.800 0.151 0.000 0.930 214 D HN 1.067 nan 8.370 nan 0.000 0.521 215 A N 0.489 123.330 122.820 0.035 0.000 2.587 215 A HA 0.587 4.906 4.320 -0.000 0.000 0.293 215 A C -2.735 174.303 177.584 -0.910 0.000 1.087 215 A CA -1.307 50.485 52.037 -0.408 0.000 0.692 215 A CB 1.336 20.205 19.000 -0.219 0.000 1.291 215 A HN -0.237 nan 8.150 nan 0.000 0.407 216 P HA 0.306 nan 4.420 nan 0.000 0.269 216 P C -2.364 174.624 177.300 -0.520 0.000 1.209 216 P CA -0.508 61.724 63.100 -1.447 0.000 0.776 216 P CB -0.243 30.781 31.700 -1.127 0.000 0.876 217 P HA 0.112 nan 4.420 nan 0.000 0.274 217 P C -1.121 176.146 177.300 -0.055 0.000 1.237 217 P CA -0.343 62.710 63.100 -0.079 0.000 0.793 217 P CB 0.593 32.315 31.700 0.036 0.000 0.977 218 K N 0.000 120.381 120.400 -0.032 0.000 2.780 218 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 218 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 218 K CB 0.000 32.503 32.500 0.004 0.000 1.064 218 K HN 0.000 nan 8.250 nan 0.000 0.543