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 3i56_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 R N 0.778 121.298 120.500 0.034 0.000 2.640 2 R HA 0.357 4.697 4.340 0.000 0.000 0.270 2 R C 0.755 177.097 176.300 0.071 0.000 1.024 2 R CA 0.779 56.896 56.100 0.028 0.000 1.085 2 R CB 0.380 30.678 30.300 -0.004 0.000 0.963 2 R HN 0.894 nan 8.270 nan 0.000 0.426 3 S N 1.141 116.874 115.700 0.054 0.000 2.652 3 S HA 0.301 4.771 4.470 0.000 0.000 0.270 3 S C 1.078 175.729 174.600 0.084 0.000 1.243 3 S CA -0.402 57.811 58.200 0.021 0.000 0.999 3 S CB 1.803 65.028 63.200 0.041 0.000 0.973 3 S HN 0.676 nan 8.310 nan 0.000 0.544 4 A N 0.265 123.025 122.820 -0.101 0.000 2.014 4 A HA 0.088 4.408 4.320 0.000 0.000 0.218 4 A C 1.679 179.330 177.584 0.112 0.000 1.163 4 A CA 0.726 52.756 52.037 -0.012 0.000 0.652 4 A CB -1.145 17.730 19.000 -0.209 0.000 0.808 4 A HN 0.908 nan 8.150 nan 0.000 0.449 5 Y N 0.867 121.253 120.300 0.142 0.000 2.242 5 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 5 Y C 3.003 178.961 175.900 0.097 0.000 1.137 5 Y CA 1.014 59.175 58.100 0.100 0.000 1.181 5 Y CB -0.223 38.271 38.460 0.057 0.000 0.989 5 Y HN 0.482 nan 8.280 nan 0.000 0.527 6 S N -0.642 115.187 115.700 0.214 0.000 2.469 6 S HA -0.226 4.244 4.470 0.000 0.000 0.238 6 S C 1.357 175.938 174.600 -0.031 0.000 0.998 6 S CA 1.058 59.286 58.200 0.048 0.000 0.957 6 S CB -0.845 62.317 63.200 -0.063 0.000 0.764 6 S HN 0.508 nan 8.310 nan 0.000 0.514 7 Y N 1.021 121.369 120.300 0.081 0.000 2.448 7 Y HA 0.359 4.909 4.550 0.000 0.000 0.289 7 Y C 2.104 178.065 175.900 0.102 0.000 1.114 7 Y CA 0.374 58.515 58.100 0.068 0.000 1.235 7 Y CB -0.147 38.338 38.460 0.042 0.000 1.045 7 Y HN 0.256 nan 8.280 nan 0.000 0.554 8 I N -0.586 120.160 120.570 0.293 0.000 2.406 8 I HA -0.211 3.959 4.170 0.000 0.000 0.249 8 I C 2.517 178.821 176.117 0.311 0.000 1.122 8 I CA 1.050 62.526 61.300 0.293 0.000 1.431 8 I CB -0.251 37.903 38.000 0.257 0.000 1.087 8 I HN 0.060 nan 8.210 nan 0.000 0.424 9 R N 0.954 121.576 120.500 0.203 0.000 2.066 9 R HA -0.186 4.154 4.340 0.000 0.000 0.232 9 R C 2.095 178.486 176.300 0.152 0.000 1.131 9 R CA 1.634 57.827 56.100 0.155 0.000 0.955 9 R CB -0.188 30.159 30.300 0.079 0.000 0.851 9 R HN 0.280 nan 8.270 nan 0.000 0.432 10 D N -0.304 120.151 120.400 0.092 0.000 2.218 10 D HA -0.109 4.531 4.640 0.000 0.000 0.204 10 D C 1.447 177.787 176.300 0.067 0.000 0.976 10 D CA 1.117 55.146 54.000 0.048 0.000 0.853 10 D CB 0.235 41.019 40.800 -0.026 0.000 0.939 10 D HN 0.397 nan 8.370 nan 0.000 0.481 11 A N -0.298 122.582 122.820 0.101 0.000 1.929 11 A HA -0.127 4.193 4.320 0.000 0.000 0.216 11 A C 1.706 179.238 177.584 -0.087 0.000 1.176 11 A CA 0.535 52.577 52.037 0.008 0.000 0.628 11 A CB -0.989 18.022 19.000 0.018 0.000 0.816 11 A HN 0.288 nan 8.150 nan 0.000 0.444 12 W N 0.327 121.647 121.300 0.033 0.000 3.180 12 W HA 0.183 4.843 4.660 0.000 0.000 0.254 12 W C 1.850 178.387 176.519 0.030 0.000 1.318 12 W CA 0.461 57.826 57.345 0.034 0.000 1.608 12 W CB 0.232 29.709 29.460 0.030 0.000 1.124 12 W HN 0.247 nan 8.180 nan 0.000 0.694 13 K N 0.034 120.532 120.400 0.163 0.000 2.217 13 K HA -0.035 4.285 4.320 0.000 0.000 0.202 13 K C 0.253 176.894 176.600 0.069 0.000 1.051 13 K CA 0.780 57.132 56.287 0.109 0.000 0.952 13 K CB -0.019 32.521 32.500 0.066 0.000 0.736 13 K HN -0.032 nan 8.250 nan 0.000 0.453 14 N N 0.673 119.384 118.700 0.017 0.000 2.727 14 N HA 0.103 4.843 4.740 0.000 0.000 0.252 14 N C -2.435 173.013 175.510 -0.104 0.000 1.283 14 N CA -0.900 52.138 53.050 -0.020 0.000 0.782 14 N CB 1.649 40.121 38.487 -0.025 0.000 1.199 14 N HN -0.017 nan 8.380 nan 0.000 0.520 15 P HA 0.030 nan 4.420 nan 0.000 0.242 15 P C 0.896 178.083 177.300 -0.188 0.000 1.197 15 P CA 0.570 63.498 63.100 -0.288 0.000 0.765 15 P CB 0.231 31.796 31.700 -0.224 0.000 0.936 16 G N -1.259 107.481 108.800 -0.100 0.000 3.324 16 G HA2 0.082 4.042 3.960 0.000 0.000 0.251 16 G HA3 0.082 4.042 3.960 0.000 0.000 0.251 16 G C -0.079 174.779 174.900 -0.071 0.000 1.072 16 G CA -0.048 45.013 45.100 -0.064 0.000 0.787 16 G HN 0.132 nan 8.290 nan 0.000 0.537 17 D N -0.464 119.881 120.400 -0.091 0.000 2.374 17 D HA 0.534 5.174 4.640 0.000 0.000 0.239 17 D C 1.075 177.317 176.300 -0.096 0.000 0.991 17 D CA 0.654 54.606 54.000 -0.078 0.000 0.960 17 D CB 1.767 42.532 40.800 -0.058 0.000 1.284 17 D HN 0.250 nan 8.370 nan 0.000 0.512 18 G N 0.699 109.452 108.800 -0.078 0.000 2.581 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.291 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.291 18 G C 0.819 175.665 174.900 -0.089 0.000 1.277 18 G CA 0.577 45.632 45.100 -0.075 0.000 0.959 18 G HN 0.561 nan 8.290 nan 0.000 0.554 19 Q N -0.798 118.954 119.800 -0.081 0.000 2.224 19 Q HA 0.041 4.382 4.340 0.000 0.000 0.203 19 Q C 2.719 178.656 176.000 -0.105 0.000 0.970 19 Q CA 1.323 57.078 55.803 -0.080 0.000 0.865 19 Q CB -0.108 28.596 28.738 -0.056 0.000 0.922 19 Q HN 0.454 nan 8.270 nan 0.000 0.445 20 L N 0.324 121.456 121.223 -0.152 0.000 2.217 20 L HA -0.004 4.336 4.340 0.000 0.000 0.211 20 L C 2.050 178.795 176.870 -0.209 0.000 1.107 20 L CA 1.459 56.158 54.840 -0.235 0.000 0.783 20 L CB -0.597 41.211 42.059 -0.418 0.000 0.919 20 L HN 0.074 nan 8.230 nan 0.000 0.442 21 A N -0.900 121.825 122.820 -0.159 0.000 1.902 21 A HA -0.248 4.072 4.320 0.000 0.000 0.217 21 A C 2.338 179.881 177.584 -0.068 0.000 1.181 21 A CA 1.815 53.785 52.037 -0.111 0.000 0.623 21 A CB -0.582 18.356 19.000 -0.102 0.000 0.818 21 A HN 0.563 nan 8.150 nan 0.000 0.443 22 E N -0.565 119.584 120.200 -0.086 0.000 2.152 22 E HA -0.061 4.289 4.350 0.000 0.000 0.192 22 E C 1.945 178.548 176.600 0.005 0.000 0.983 22 E CA 0.515 56.877 56.400 -0.063 0.000 0.818 22 E CB -0.113 29.531 29.700 -0.095 0.000 0.758 22 E HN 0.615 nan 8.360 nan 0.000 0.467 23 L N 0.632 121.824 121.223 -0.051 0.000 2.072 23 L HA -0.181 4.159 4.340 0.000 0.000 0.205 23 L C 2.574 179.367 176.870 -0.128 0.000 1.079 23 L CA 0.878 55.675 54.840 -0.070 0.000 0.752 23 L CB -0.105 41.905 42.059 -0.082 0.000 0.906 23 L HN 0.200 nan 8.230 nan 0.000 0.436 24 Q N -1.311 118.404 119.800 -0.142 0.000 2.123 24 Q HA -0.254 4.086 4.340 0.000 0.000 0.199 24 Q C 1.835 177.729 176.000 -0.177 0.000 0.966 24 Q CA 1.586 57.256 55.803 -0.222 0.000 0.845 24 Q CB -0.436 28.207 28.738 -0.158 0.000 0.907 24 Q HN 0.591 nan 8.270 nan 0.000 0.439 25 W N 1.923 123.095 121.300 -0.213 0.000 2.392 25 W HA -0.190 4.470 4.660 0.000 0.000 0.279 25 W C 1.872 178.279 176.519 -0.187 0.000 1.225 25 W CA 1.501 58.749 57.345 -0.162 0.000 1.233 25 W CB 0.227 29.620 29.460 -0.112 0.000 1.122 25 W HN 0.216 nan 8.180 nan 0.000 0.561 26 Q N -0.730 119.073 119.800 0.004 0.000 2.134 26 Q HA -0.046 4.294 4.340 0.000 0.000 0.195 26 Q C 2.337 178.141 176.000 -0.326 0.000 0.958 26 Q CA 1.017 56.752 55.803 -0.113 0.000 0.840 26 Q CB -0.257 28.485 28.738 0.007 0.000 0.918 26 Q HN 0.227 nan 8.270 nan 0.000 0.467 27 R N 0.689 120.902 120.500 -0.478 0.000 2.066 27 R HA -0.118 4.222 4.340 0.000 0.000 0.232 27 R C 2.216 177.786 176.300 -1.216 0.000 1.131 27 R CA 1.292 56.880 56.100 -0.853 0.000 0.955 27 R CB -0.093 29.515 30.300 -1.154 0.000 0.851 27 R HN 0.305 nan 8.270 nan 0.000 0.432 28 Q N 0.355 119.492 119.800 -1.106 0.000 2.297 28 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 28 Q C 1.997 177.772 176.000 -0.375 0.000 0.981 28 Q CA 1.290 56.598 55.803 -0.826 0.000 0.876 28 Q CB 0.006 28.430 28.738 -0.523 0.000 0.921 28 Q HN 0.470 nan 8.270 nan 0.000 0.446 29 Q N 0.200 119.770 119.800 -0.382 0.000 2.167 29 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 29 Q C 1.483 177.405 176.000 -0.131 0.000 0.970 29 Q CA 1.007 56.657 55.803 -0.254 0.000 0.855 29 Q CB 0.193 28.728 28.738 -0.340 0.000 0.911 29 Q HN 0.430 nan 8.270 nan 0.000 0.438 30 E N -0.826 119.285 120.200 -0.148 0.000 2.190 30 E HA -0.104 4.246 4.350 0.000 0.000 0.191 30 E C 1.501 178.191 176.600 0.149 0.000 0.978 30 E CA 0.249 56.642 56.400 -0.010 0.000 0.839 30 E CB 0.146 29.838 29.700 -0.014 0.000 0.787 30 E HN 0.385 nan 8.360 nan 0.000 0.473 31 W N 1.342 122.564 121.300 -0.129 0.000 2.388 31 W HA -0.018 4.642 4.660 0.000 0.000 0.294 31 W C 1.943 178.547 176.519 0.141 0.000 1.212 31 W CA 0.475 57.752 57.345 -0.114 0.000 1.271 31 W CB -0.613 28.509 29.460 -0.564 0.000 1.126 31 W HN 0.023 nan 8.180 nan 0.000 0.535 32 R N 0.010 120.745 120.500 0.391 0.000 2.189 32 R HA -0.101 4.239 4.340 0.000 0.000 0.223 32 R C 1.319 177.745 176.300 0.211 0.000 1.092 32 R CA 1.068 57.387 56.100 0.364 0.000 0.989 32 R CB -0.277 30.176 30.300 0.255 0.000 0.876 32 R HN 0.090 nan 8.270 nan 0.000 0.457 33 N N 0.292 119.088 118.700 0.160 0.000 2.299 33 N HA 0.021 4.761 4.740 0.000 0.000 0.187 33 N C -0.076 175.498 175.510 0.107 0.000 1.099 33 N CA 0.354 53.466 53.050 0.104 0.000 0.867 33 N CB 0.495 39.020 38.487 0.064 0.000 0.974 33 N HN 0.305 nan 8.380 nan 0.000 0.477 34 E N -0.309 119.980 120.200 0.148 0.000 2.359 34 E HA 0.412 4.762 4.350 0.000 0.000 0.255 34 E C 0.782 177.446 176.600 0.107 0.000 1.191 34 E CA -0.641 55.831 56.400 0.120 0.000 0.952 34 E CB 0.786 30.562 29.700 0.127 0.000 1.152 34 E HN 0.091 nan 8.360 nan 0.000 0.496 35 G N -0.471 108.371 108.800 0.070 0.000 2.489 35 G HA2 0.236 4.196 3.960 0.000 0.000 0.271 35 G HA3 0.236 4.196 3.960 0.000 0.000 0.271 35 G C 0.596 175.528 174.900 0.053 0.000 1.427 35 G CA 0.320 45.449 45.100 0.048 0.000 1.057 35 G HN 0.519 nan 8.290 nan 0.000 0.532 36 A N -1.722 121.110 122.820 0.019 0.000 1.855 36 A HA 0.361 4.681 4.320 0.000 0.000 0.213 36 A C 0.780 178.367 177.584 0.006 0.000 1.195 36 A CA 1.128 53.168 52.037 0.006 0.000 0.610 36 A CB -0.232 18.758 19.000 -0.017 0.000 0.837 36 A HN 0.602 nan 8.150 nan 0.000 0.444 37 V N 1.776 121.684 119.914 -0.011 0.000 2.376 37 V HA 0.380 4.500 4.120 0.000 0.000 0.287 37 V C -1.216 174.880 176.094 0.005 0.000 1.015 37 V CA -0.691 61.605 62.300 -0.007 0.000 0.834 37 V CB 1.388 33.182 31.823 -0.049 0.000 1.001 37 V HN 0.382 nan 8.190 nan 0.000 0.428 38 E N 3.790 124.003 120.200 0.022 0.000 2.191 38 E HA 0.353 4.703 4.350 0.000 0.000 0.263 38 E C -0.426 176.208 176.600 0.057 0.000 0.881 38 E CA -0.756 55.661 56.400 0.029 0.000 0.757 38 E CB 2.603 32.298 29.700 -0.008 0.000 1.147 38 E HN 0.568 nan 8.360 nan 0.000 0.414 39 R N 3.828 124.405 120.500 0.128 0.000 2.401 39 R HA 0.244 4.584 4.340 0.000 0.000 0.299 39 R C 0.051 176.378 176.300 0.045 0.000 1.064 39 R CA -0.095 56.082 56.100 0.128 0.000 1.000 39 R CB 0.063 30.488 30.300 0.208 0.000 0.973 39 R HN 0.519 nan 8.270 nan 0.000 0.438 40 I N 0.524 121.096 120.570 0.003 0.000 2.474 40 I HA 0.323 4.493 4.170 0.000 0.000 0.294 40 I C 0.652 176.771 176.117 0.003 0.000 1.005 40 I CA -0.802 60.496 61.300 -0.003 0.000 1.113 40 I CB 2.179 40.160 38.000 -0.032 0.000 1.289 40 I HN 0.674 nan 8.210 nan 0.000 0.436 41 E N 3.011 123.224 120.200 0.023 0.000 2.106 41 E HA 0.007 4.357 4.350 0.000 0.000 0.192 41 E C 0.141 176.767 176.600 0.044 0.000 0.984 41 E CA 0.875 57.295 56.400 0.034 0.000 0.806 41 E CB 0.476 30.200 29.700 0.041 0.000 0.750 41 E HN 0.482 nan 8.360 nan 0.000 0.458 42 R N 0.501 121.021 120.500 0.033 0.000 2.621 42 R HA 0.382 4.722 4.340 0.000 0.000 0.292 42 R C -2.660 173.624 176.300 -0.026 0.000 0.969 42 R CA -2.383 53.732 56.100 0.026 0.000 0.887 42 R CB 1.276 31.610 30.300 0.057 0.000 1.180 42 R HN -0.026 nan 8.270 nan 0.000 0.450 43 P HA 0.134 nan 4.420 nan 0.000 0.268 43 P C 0.419 177.705 177.300 -0.023 0.000 1.204 43 P CA 0.035 63.062 63.100 -0.122 0.000 0.768 43 P CB 0.721 32.214 31.700 -0.346 0.000 0.842 44 T N 1.920 116.505 114.554 0.052 0.000 2.867 44 T HA -0.057 4.293 4.350 0.000 0.000 0.268 44 T C 0.652 175.363 174.700 0.019 0.000 1.057 44 T CA 1.209 63.376 62.100 0.111 0.000 1.136 44 T CB -0.156 68.845 68.868 0.222 0.000 0.874 44 T HN 0.355 nan 8.240 nan 0.000 0.466 45 R N 1.176 121.569 120.500 -0.179 0.000 2.505 45 R HA 0.399 4.739 4.340 0.000 0.000 0.284 45 R C 0.788 176.845 176.300 -0.404 0.000 1.324 45 R CA -0.228 55.624 56.100 -0.414 0.000 1.432 45 R CB 0.397 30.174 30.300 -0.871 0.000 1.107 45 R HN 0.197 nan 8.270 nan 0.000 0.587 46 L N 1.933 123.044 121.223 -0.187 0.000 2.081 46 L HA -0.272 4.068 4.340 0.000 0.000 0.212 46 L C 1.945 178.666 176.870 -0.249 0.000 1.080 46 L CA 1.907 56.649 54.840 -0.164 0.000 0.754 46 L CB -0.123 41.950 42.059 0.022 0.000 0.893 46 L HN 0.672 nan 8.230 nan 0.000 0.433 47 D N -0.332 119.945 120.400 -0.206 0.000 2.097 47 D HA -0.299 4.341 4.640 0.000 0.000 0.195 47 D C 1.983 178.123 176.300 -0.267 0.000 0.989 47 D CA 1.305 55.168 54.000 -0.228 0.000 0.827 47 D CB -0.210 40.563 40.800 -0.045 0.000 0.966 47 D HN 0.137 nan 8.370 nan 0.000 0.456 48 K N 1.204 121.387 120.400 -0.361 0.000 2.057 48 K HA 0.003 4.323 4.320 0.000 0.000 0.206 48 K C 2.241 178.595 176.600 -0.411 0.000 1.050 48 K CA 1.599 57.626 56.287 -0.434 0.000 0.935 48 K CB -0.544 31.525 32.500 -0.718 0.000 0.715 48 K HN 0.158 nan 8.250 nan 0.000 0.439 49 A N 0.971 123.488 122.820 -0.505 0.000 1.865 49 A HA -0.190 4.130 4.320 0.000 0.000 0.217 49 A C 2.144 179.720 177.584 -0.014 0.000 1.191 49 A CA 1.864 53.749 52.037 -0.253 0.000 0.623 49 A CB -0.563 18.180 19.000 -0.428 0.000 0.826 49 A HN 0.342 nan 8.150 nan 0.000 0.444 50 R N -0.812 119.668 120.500 -0.034 0.000 2.120 50 R HA -0.083 4.257 4.340 0.000 0.000 0.234 50 R C 2.582 178.854 176.300 -0.047 0.000 1.123 50 R CA 1.351 57.448 56.100 -0.004 0.000 0.975 50 R CB -0.351 29.843 30.300 -0.178 0.000 0.866 50 R HN 0.556 nan 8.270 nan 0.000 0.446 51 S N 0.552 116.197 115.700 -0.091 0.000 2.406 51 S HA -0.122 4.348 4.470 0.000 0.000 0.228 51 S C 1.789 176.379 174.600 -0.018 0.000 1.020 51 S CA 1.048 59.211 58.200 -0.061 0.000 0.965 51 S CB 0.116 63.268 63.200 -0.081 0.000 0.798 51 S HN 0.317 nan 8.310 nan 0.000 0.488 52 Q N -0.756 119.042 119.800 -0.004 0.000 2.378 52 Q HA 0.169 4.509 4.340 0.000 0.000 0.205 52 Q C 1.329 177.383 176.000 0.089 0.000 0.954 52 Q CA 0.718 56.550 55.803 0.048 0.000 0.901 52 Q CB 0.246 29.031 28.738 0.077 0.000 0.981 52 Q HN 0.711 nan 8.270 nan 0.000 0.483 53 G N -0.317 108.540 108.800 0.095 0.000 2.370 53 G HA2 -0.227 3.733 3.960 0.000 0.000 0.174 53 G HA3 -0.227 3.733 3.960 0.000 0.000 0.174 53 G C -0.450 174.517 174.900 0.112 0.000 1.002 53 G CA -0.410 44.758 45.100 0.113 0.000 0.730 53 G HN 0.328 nan 8.290 nan 0.000 0.497 54 Y N 2.182 122.475 120.300 -0.013 0.000 2.397 54 Y HA 0.639 5.189 4.550 0.000 0.000 0.335 54 Y C 0.193 176.066 175.900 -0.045 0.000 1.213 54 Y CA 0.225 58.307 58.100 -0.030 0.000 1.391 54 Y CB 0.700 39.146 38.460 -0.024 0.000 1.293 54 Y HN 0.064 nan 8.280 nan 0.000 0.557 55 K N 3.565 123.482 120.400 -0.804 0.000 2.502 55 K HA 0.626 4.946 4.320 0.000 0.000 0.257 55 K C -1.455 174.553 176.600 -0.985 0.000 0.938 55 K CA -1.000 54.873 56.287 -0.691 0.000 0.819 55 K CB 2.006 34.308 32.500 -0.330 0.000 1.333 55 K HN 0.709 nan 8.250 nan 0.000 0.434 56 A N 3.135 125.576 122.820 -0.631 0.000 2.915 56 A HA 0.191 4.511 4.320 0.000 0.000 0.292 56 A C -0.281 177.158 177.584 -0.242 0.000 1.632 56 A CA 0.370 52.183 52.037 -0.374 0.000 1.337 56 A CB -0.388 18.527 19.000 -0.140 0.000 1.111 56 A HN 0.613 nan 8.150 nan 0.000 0.569 57 K N 0.614 120.857 120.400 -0.261 0.000 2.466 57 K HA 0.401 4.721 4.320 0.000 0.000 0.260 57 K C -0.633 175.844 176.600 -0.206 0.000 1.011 57 K CA -0.697 55.468 56.287 -0.204 0.000 0.871 57 K CB 1.429 33.803 32.500 -0.211 0.000 1.404 57 K HN 0.640 nan 8.250 nan 0.000 0.450 58 Q N 0.200 119.850 119.800 -0.250 0.000 2.293 58 Q HA 0.278 4.618 4.340 0.000 0.000 0.263 58 Q C 0.304 176.025 176.000 -0.465 0.000 1.002 58 Q CA 0.821 56.415 55.803 -0.349 0.000 0.910 58 Q CB 1.060 29.516 28.738 -0.471 0.000 1.185 58 Q HN 0.919 nan 8.270 nan 0.000 0.401 59 G N 1.608 110.231 108.800 -0.294 0.000 2.144 59 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 59 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 59 G C -0.164 174.643 174.900 -0.154 0.000 0.988 59 G CA -0.317 44.662 45.100 -0.202 0.000 0.659 59 G HN 0.475 nan 8.290 nan 0.000 0.522 60 V N 1.553 121.380 119.914 -0.145 0.000 2.275 60 V HA 0.623 4.743 4.120 0.000 0.000 0.272 60 V C 0.211 176.279 176.094 -0.043 0.000 1.028 60 V CA -0.669 61.572 62.300 -0.098 0.000 0.810 60 V CB 1.001 32.741 31.823 -0.138 0.000 1.043 60 V HN 0.291 nan 8.190 nan 0.000 0.453 61 I N 4.757 125.268 120.570 -0.098 0.000 2.498 61 I HA 0.572 4.742 4.170 0.000 0.000 0.301 61 I C -0.033 175.999 176.117 -0.142 0.000 0.984 61 I CA -0.275 60.931 61.300 -0.155 0.000 1.204 61 I CB 2.020 39.810 38.000 -0.351 0.000 1.362 61 I HN 0.265 nan 8.210 nan 0.000 0.471 62 V N 3.908 123.745 119.914 -0.129 0.000 2.914 62 V HA 0.956 5.076 4.120 0.000 0.000 0.314 62 V C -0.439 175.573 176.094 -0.136 0.000 1.084 62 V CA -0.727 61.494 62.300 -0.132 0.000 0.963 62 V CB 1.723 33.472 31.823 -0.123 0.000 1.025 62 V HN 0.872 nan 8.190 nan 0.000 0.432 63 A N 3.115 125.863 122.820 -0.121 0.000 2.540 63 A HA 0.774 5.094 4.320 0.000 0.000 0.297 63 A C -0.913 176.615 177.584 -0.093 0.000 1.056 63 A CA -0.726 51.288 52.037 -0.038 0.000 0.700 63 A CB 1.649 20.738 19.000 0.148 0.000 1.280 63 A HN 0.780 nan 8.150 nan 0.000 0.398 64 R N 1.468 121.899 120.500 -0.115 0.000 2.297 64 R HA 0.657 4.997 4.340 0.000 0.000 0.308 64 R C -1.404 174.858 176.300 -0.062 0.000 1.029 64 R CA -0.216 55.778 56.100 -0.178 0.000 0.929 64 R CB 1.069 31.147 30.300 -0.370 0.000 1.046 64 R HN 0.524 nan 8.270 nan 0.000 0.461 65 V N 3.371 123.278 119.914 -0.012 0.000 2.588 65 V HA 0.310 4.430 4.120 0.000 0.000 0.304 65 V C -0.482 175.641 176.094 0.047 0.000 1.042 65 V CA -0.849 61.465 62.300 0.024 0.000 0.877 65 V CB 1.881 33.704 31.823 0.000 0.000 0.996 65 V HN 0.940 nan 8.190 nan 0.000 0.425 66 S N 3.811 119.501 115.700 -0.018 0.000 2.437 66 S HA 0.851 5.321 4.470 0.000 0.000 0.305 66 S C -0.784 173.704 174.600 -0.188 0.000 1.109 66 S CA -0.620 57.429 58.200 -0.252 0.000 1.099 66 S CB 1.594 64.573 63.200 -0.367 0.000 1.004 66 S HN 0.469 nan 8.310 nan 0.000 0.475 67 V N 3.655 123.447 119.914 -0.202 0.000 2.823 67 V HA 0.597 4.717 4.120 0.000 0.000 0.312 67 V C 0.155 176.153 176.094 -0.159 0.000 1.072 67 V CA -1.175 61.047 62.300 -0.130 0.000 0.937 67 V CB 1.941 33.719 31.823 -0.074 0.000 1.013 67 V HN 1.067 nan 8.190 nan 0.000 0.430 68 R N 2.942 123.372 120.500 -0.117 0.000 2.623 68 R HA 0.249 4.589 4.340 0.000 0.000 0.271 68 R C -0.455 175.799 176.300 -0.076 0.000 1.043 68 R CA -0.081 55.957 56.100 -0.104 0.000 1.083 68 R CB 0.021 30.278 30.300 -0.071 0.000 0.974 68 R HN 0.670 nan 8.270 nan 0.000 0.436 69 K N 0.917 121.275 120.400 -0.072 0.000 2.126 69 K HA 0.466 4.786 4.320 0.000 0.000 0.257 69 K C 0.133 176.720 176.600 -0.022 0.000 1.007 69 K CA 0.728 56.992 56.287 -0.038 0.000 0.928 69 K CB 0.755 33.236 32.500 -0.032 0.000 1.013 69 K HN 0.939 nan 8.250 nan 0.000 0.473 70 G N 0.356 109.151 108.800 -0.008 0.000 2.610 70 G HA2 -0.218 3.742 3.960 0.000 0.000 0.304 70 G HA3 -0.218 3.742 3.960 0.000 0.000 0.304 70 G C -0.165 174.733 174.900 -0.003 0.000 1.309 70 G CA -0.376 44.722 45.100 -0.003 0.000 0.906 70 G HN 0.722 nan 8.290 nan 0.000 0.521 71 S N -0.078 115.621 115.700 -0.001 0.000 2.618 71 S HA 0.688 5.158 4.470 0.000 0.000 0.254 71 S C 1.135 175.734 174.600 -0.003 0.000 1.284 71 S CA 0.873 59.073 58.200 0.000 0.000 0.975 71 S CB 0.431 63.633 63.200 0.003 0.000 1.022 71 S HN 2.469 nan 8.310 nan 0.000 0.571 72 A N 0.088 122.908 122.820 -0.000 0.000 2.425 72 A HA 0.485 4.805 4.320 0.000 0.000 0.249 72 A C 0.235 177.818 177.584 -0.001 0.000 1.084 72 A CA -0.465 51.571 52.037 -0.001 0.000 0.781 72 A CB -0.286 18.715 19.000 0.002 0.000 1.019 72 A HN 0.669 nan 8.150 nan 0.000 0.490 73 R N 1.618 122.116 120.500 -0.004 0.000 3.235 73 R HA 0.208 4.548 4.340 0.000 0.000 0.232 73 R C -0.101 176.198 176.300 -0.002 0.000 1.475 73 R CA 0.304 56.401 56.100 -0.005 0.000 1.405 73 R CB -0.010 30.285 30.300 -0.009 0.000 1.266 73 R HN 0.624 nan 8.270 nan 0.000 0.650 74 K N 1.644 122.045 120.400 0.002 0.000 2.123 74 K HA 0.398 4.718 4.320 0.000 0.000 0.259 74 K C -0.151 176.453 176.600 0.006 0.000 0.960 74 K CA -0.739 55.552 56.287 0.007 0.000 0.872 74 K CB 1.300 33.808 32.500 0.013 0.000 1.079 74 K HN 0.328 nan 8.250 nan 0.000 0.440 75 R N 1.735 122.238 120.500 0.007 0.000 2.573 75 R HA 0.303 4.644 4.340 0.000 0.000 0.272 75 R C 0.217 176.522 176.300 0.008 0.000 1.009 75 R CA -0.763 55.337 56.100 -0.000 0.000 1.059 75 R CB 1.184 31.482 30.300 -0.003 0.000 1.112 75 R HN 0.479 nan 8.270 nan 0.000 0.517 76 R N 1.714 122.203 120.500 -0.018 0.000 2.560 76 R HA 0.062 4.402 4.340 0.000 0.000 0.270 76 R C -0.009 176.258 176.300 -0.055 0.000 1.074 76 R CA -0.577 55.500 56.100 -0.037 0.000 1.140 76 R CB 0.574 30.797 30.300 -0.128 0.000 1.073 76 R HN 0.707 nan 8.270 nan 0.000 0.527 77 H N 1.990 121.059 119.070 -0.002 0.000 2.964 77 H HA 0.021 4.577 4.556 0.000 0.000 0.328 77 H C -0.540 174.787 175.328 -0.002 0.000 1.030 77 H CA 0.256 56.303 56.048 -0.002 0.000 1.445 77 H CB 0.724 30.485 29.762 -0.001 0.000 1.449 77 H HN 0.565 nan 8.280 nan 0.000 0.581 78 K N 1.852 122.269 120.400 0.027 0.000 2.374 78 K HA 0.334 4.654 4.320 0.000 0.000 0.196 78 K C 0.236 176.859 176.600 0.038 0.000 1.023 78 K CA 0.286 56.568 56.287 -0.008 0.000 1.103 78 K CB 0.794 33.290 32.500 -0.006 0.000 0.848 78 K HN 0.708 nan 8.250 nan 0.000 0.528 79 A N 0.181 123.062 122.820 0.101 0.000 2.475 79 A HA 0.676 4.996 4.320 0.000 0.000 0.281 79 A C -0.419 177.251 177.584 0.143 0.000 1.263 79 A CA -0.623 51.469 52.037 0.092 0.000 0.776 79 A CB 0.575 19.608 19.000 0.056 0.000 1.347 79 A HN 0.125 nan 8.150 nan 0.000 0.443 80 G N -0.276 108.569 108.800 0.076 0.000 2.365 80 G HA2 0.493 4.453 3.960 0.000 0.000 0.249 80 G HA3 0.493 4.453 3.960 0.000 0.000 0.249 80 G C -0.279 174.607 174.900 -0.023 0.000 1.288 80 G CA 0.119 45.244 45.100 0.042 0.000 0.887 80 G HN 0.644 nan 8.290 nan 0.000 0.524 81 R N 0.025 120.456 120.500 -0.116 0.000 2.651 81 R HA 0.361 4.701 4.340 0.000 0.000 0.278 81 R C 0.232 176.427 176.300 -0.176 0.000 1.010 81 R CA -0.887 55.096 56.100 -0.194 0.000 0.896 81 R CB 1.701 31.766 30.300 -0.392 0.000 1.211 81 R HN 0.814 nan 8.270 nan 0.000 0.456 82 R N 1.129 121.560 120.500 -0.115 0.000 2.641 82 R HA 0.174 4.514 4.340 0.000 0.000 0.269 82 R C 0.752 176.994 176.300 -0.096 0.000 1.074 82 R CA 0.245 56.295 56.100 -0.082 0.000 1.133 82 R CB 0.742 31.011 30.300 -0.052 0.000 1.029 82 R HN 0.804 nan 8.270 nan 0.000 0.488 83 S N 1.357 117.017 115.700 -0.067 0.000 2.399 83 S HA -0.301 4.169 4.470 0.000 0.000 0.235 83 S C 1.644 176.214 174.600 -0.050 0.000 1.063 83 S CA 1.478 59.647 58.200 -0.053 0.000 1.070 83 S CB -0.381 62.803 63.200 -0.028 0.000 0.904 83 S HN 0.707 nan 8.310 nan 0.000 0.456 84 K N 0.930 121.304 120.400 -0.044 0.000 2.097 84 K HA 0.017 4.337 4.320 0.000 0.000 0.206 84 K C 1.525 178.101 176.600 -0.041 0.000 1.049 84 K CA 0.941 57.208 56.287 -0.033 0.000 0.933 84 K CB -0.181 32.303 32.500 -0.027 0.000 0.717 84 K HN 0.365 nan 8.250 nan 0.000 0.442 85 R N 0.535 120.995 120.500 -0.067 0.000 2.426 85 R HA 0.107 4.447 4.340 0.000 0.000 0.263 85 R C 1.014 177.241 176.300 -0.122 0.000 0.961 85 R CA 0.131 56.185 56.100 -0.075 0.000 1.086 85 R CB 0.236 30.490 30.300 -0.076 0.000 1.186 85 R HN 0.313 nan 8.270 nan 0.000 0.537 86 Q N 0.026 119.752 119.800 -0.124 0.000 2.280 86 Q HA 0.153 4.493 4.340 0.000 0.000 0.201 86 Q C 0.615 176.650 176.000 0.059 0.000 0.890 86 Q CA -0.079 55.647 55.803 -0.129 0.000 0.947 86 Q CB 1.005 29.665 28.738 -0.129 0.000 1.081 86 Q HN 0.220 nan 8.270 nan 0.000 0.502 87 G N -0.441 108.379 108.800 0.033 0.000 2.539 87 G HA2 0.320 4.280 3.960 0.000 0.000 0.258 87 G HA3 0.320 4.280 3.960 0.000 0.000 0.258 87 G C 0.461 175.396 174.900 0.057 0.000 1.202 87 G CA -0.318 44.809 45.100 0.044 0.000 0.851 87 G HN 0.063 nan 8.290 nan 0.000 0.556 88 V N -0.050 119.890 119.914 0.044 0.000 3.415 88 V HA 0.013 4.133 4.120 0.000 0.000 0.204 88 V C 2.650 178.757 176.094 0.021 0.000 1.365 88 V CA 1.266 63.587 62.300 0.034 0.000 1.310 88 V CB -0.386 31.455 31.823 0.030 0.000 1.231 88 V HN 0.660 nan 8.190 nan 0.000 0.538 89 T N 0.884 115.449 114.554 0.019 0.000 2.720 89 T HA -0.181 4.169 4.350 0.000 0.000 0.268 89 T C 1.776 176.482 174.700 0.011 0.000 1.037 89 T CA 1.819 63.927 62.100 0.013 0.000 1.144 89 T CB -0.199 68.676 68.868 0.012 0.000 0.864 89 T HN 0.301 nan 8.240 nan 0.000 0.444 90 R N 0.040 120.547 120.500 0.013 0.000 2.317 90 R HA 0.301 4.641 4.340 0.000 0.000 0.208 90 R C 0.180 176.485 176.300 0.010 0.000 0.914 90 R CA -0.049 56.058 56.100 0.010 0.000 1.060 90 R CB 0.001 30.307 30.300 0.010 0.000 1.015 90 R HN 0.390 nan 8.270 nan 0.000 0.498 91 I N 2.145 122.722 120.570 0.011 0.000 2.496 91 I HA 0.010 4.180 4.170 0.000 0.000 0.285 91 I C 0.613 176.735 176.117 0.007 0.000 1.080 91 I CA 0.233 61.539 61.300 0.009 0.000 1.404 91 I CB 1.104 39.111 38.000 0.012 0.000 1.403 91 I HN 0.066 nan 8.210 nan 0.000 0.539 92 T N 4.011 118.568 114.554 0.006 0.000 2.924 92 T HA 0.548 4.898 4.350 0.000 0.000 0.291 92 T C -0.042 174.660 174.700 0.003 0.000 1.045 92 T CA -1.226 60.877 62.100 0.004 0.000 1.015 92 T CB 1.708 70.579 68.868 0.005 0.000 1.103 92 T HN 0.353 nan 8.240 nan 0.000 0.496 93 R N 0.903 121.403 120.500 0.001 0.000 2.582 93 R HA 0.344 4.684 4.340 0.000 0.000 0.271 93 R C 1.024 177.324 176.300 -0.000 0.000 1.078 93 R CA -0.525 55.575 56.100 -0.000 0.000 1.127 93 R CB 0.736 31.034 30.300 -0.003 0.000 1.038 93 R HN 0.746 nan 8.270 nan 0.000 0.500 94 R N 0.652 121.152 120.500 0.000 0.000 2.310 94 R HA 0.072 4.412 4.340 0.000 0.000 0.202 94 R C 0.167 176.465 176.300 -0.003 0.000 0.933 94 R CA 0.600 56.700 56.100 -0.000 0.000 1.054 94 R CB 0.284 30.585 30.300 0.002 0.000 0.985 94 R HN 0.248 nan 8.270 nan 0.000 0.489 95 K N 2.130 122.526 120.400 -0.007 0.000 2.235 95 K HA 0.069 4.389 4.320 0.000 0.000 0.266 95 K C -0.749 175.837 176.600 -0.023 0.000 0.980 95 K CA -0.663 55.615 56.287 -0.015 0.000 0.849 95 K CB 1.401 33.891 32.500 -0.016 0.000 1.098 95 K HN 0.042 nan 8.250 nan 0.000 0.445 96 D N 2.760 123.143 120.400 -0.030 0.000 2.357 96 D HA -0.013 4.627 4.640 0.000 0.000 0.242 96 D C 1.220 177.480 176.300 -0.066 0.000 1.153 96 D CA -0.231 53.749 54.000 -0.034 0.000 0.918 96 D CB 0.910 41.696 40.800 -0.024 0.000 1.181 96 D HN 0.414 nan 8.370 nan 0.000 0.435 97 I N -0.007 120.527 120.570 -0.060 0.000 2.315 97 I HA -0.343 3.827 4.170 0.000 0.000 0.251 97 I C 2.644 178.609 176.117 -0.252 0.000 1.125 97 I CA 1.399 62.644 61.300 -0.092 0.000 1.392 97 I CB -0.311 37.682 38.000 -0.011 0.000 1.065 97 I HN 0.528 nan 8.210 nan 0.000 0.424 98 Q N 0.842 120.421 119.800 -0.368 0.000 2.084 98 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 98 Q C 2.323 178.116 176.000 -0.345 0.000 0.978 98 Q CA 1.540 56.958 55.803 -0.641 0.000 0.844 98 Q CB 0.028 28.525 28.738 -0.401 0.000 0.898 98 Q HN 0.338 nan 8.270 nan 0.000 0.426 99 R N -0.936 119.444 120.500 -0.200 0.000 2.148 99 R HA -0.050 4.290 4.340 0.000 0.000 0.223 99 R C 2.080 178.306 176.300 -0.124 0.000 1.088 99 R CA 0.984 57.001 56.100 -0.140 0.000 0.985 99 R CB 0.172 30.417 30.300 -0.091 0.000 0.880 99 R HN 0.154 nan 8.270 nan 0.000 0.451 100 V N 0.226 120.069 119.914 -0.118 0.000 2.453 100 V HA -0.155 3.965 4.120 0.000 0.000 0.247 100 V C 2.262 178.303 176.094 -0.089 0.000 1.048 100 V CA 1.797 64.049 62.300 -0.079 0.000 1.049 100 V CB -0.486 31.297 31.823 -0.066 0.000 0.672 100 V HN 0.401 nan 8.190 nan 0.000 0.457 101 A N 0.039 122.774 122.820 -0.142 0.000 1.873 101 A HA -0.208 4.112 4.320 0.000 0.000 0.215 101 A C 2.185 179.708 177.584 -0.102 0.000 1.186 101 A CA 1.705 53.668 52.037 -0.123 0.000 0.616 101 A CB -0.448 18.443 19.000 -0.181 0.000 0.823 101 A HN 0.593 nan 8.150 nan 0.000 0.442 102 E N -0.207 119.910 120.200 -0.138 0.000 2.110 102 E HA -0.208 4.142 4.350 0.000 0.000 0.193 102 E C 1.981 178.496 176.600 -0.140 0.000 0.988 102 E CA 1.348 57.669 56.400 -0.132 0.000 0.804 102 E CB -0.182 29.424 29.700 -0.157 0.000 0.745 102 E HN 0.723 nan 8.360 nan 0.000 0.458 103 E N 0.568 120.685 120.200 -0.139 0.000 2.072 103 E HA -0.125 4.225 4.350 0.000 0.000 0.191 103 E C 2.166 178.795 176.600 0.048 0.000 0.985 103 E CA 0.532 56.866 56.400 -0.110 0.000 0.801 103 E CB -0.006 29.692 29.700 -0.002 0.000 0.750 103 E HN 0.141 nan 8.360 nan 0.000 0.452 104 R N 0.439 120.952 120.500 0.022 0.000 2.096 104 R HA -0.104 4.236 4.340 0.000 0.000 0.235 104 R C 2.296 178.613 176.300 0.028 0.000 1.127 104 R CA 1.119 57.235 56.100 0.027 0.000 0.968 104 R CB -0.203 30.094 30.300 -0.005 0.000 0.861 104 R HN 0.093 nan 8.270 nan 0.000 0.440 105 A N -0.032 122.811 122.820 0.038 0.000 1.872 105 A HA -0.128 4.192 4.320 0.000 0.000 0.214 105 A C 2.161 179.866 177.584 0.203 0.000 1.187 105 A CA 1.551 53.659 52.037 0.119 0.000 0.614 105 A CB -0.624 18.442 19.000 0.110 0.000 0.826 105 A HN 0.252 nan 8.150 nan 0.000 0.442 106 S N -0.996 114.778 115.700 0.123 0.000 2.399 106 S HA -0.141 4.329 4.470 0.000 0.000 0.231 106 S C 2.139 176.896 174.600 0.261 0.000 1.022 106 S CA 1.384 59.680 58.200 0.160 0.000 0.983 106 S CB -0.310 62.858 63.200 -0.054 0.000 0.803 106 S HN 0.573 nan 8.310 nan 0.000 0.480 107 R N -0.267 120.378 120.500 0.242 0.000 2.119 107 R HA 0.016 4.356 4.340 0.000 0.000 0.222 107 R C 2.170 178.481 176.300 0.017 0.000 1.088 107 R CA 1.589 57.790 56.100 0.169 0.000 0.984 107 R CB -0.406 29.978 30.300 0.139 0.000 0.884 107 R HN 0.345 nan 8.270 nan 0.000 0.447 108 T N -0.168 114.335 114.554 -0.085 0.000 2.951 108 T HA -0.032 4.318 4.350 0.000 0.000 0.268 108 T C 0.270 174.651 174.700 -0.532 0.000 1.073 108 T CA 0.970 62.854 62.100 -0.360 0.000 1.134 108 T CB 0.028 68.561 68.868 -0.559 0.000 0.884 108 T HN 0.047 nan 8.240 nan 0.000 0.479 109 F N 1.788 121.756 119.950 0.031 0.000 2.449 109 F HA 0.304 4.831 4.527 0.000 0.000 0.329 109 F C -1.658 174.167 175.800 0.040 0.000 1.245 109 F CA -2.421 55.593 58.000 0.025 0.000 1.193 109 F CB 1.401 40.408 39.000 0.011 0.000 1.425 109 F HN -0.068 nan 8.300 nan 0.000 0.544 110 P HA -0.206 nan 4.420 nan 0.000 0.222 110 P C 0.703 178.070 177.300 0.113 0.000 1.142 110 P CA 1.446 64.617 63.100 0.119 0.000 0.788 110 P CB 0.237 31.972 31.700 0.058 0.000 0.767 111 N N -0.286 118.487 118.700 0.120 0.000 2.415 111 N HA 0.008 4.748 4.740 0.000 0.000 0.174 111 N C 0.875 176.425 175.510 0.068 0.000 1.048 111 N CA 0.207 53.306 53.050 0.082 0.000 0.895 111 N CB -0.723 37.807 38.487 0.072 0.000 1.036 111 N HN 0.193 nan 8.380 nan 0.000 0.449 112 L N 0.799 122.074 121.223 0.087 0.000 2.421 112 L HA 0.418 4.758 4.340 0.000 0.000 0.263 112 L C 0.402 177.287 176.870 0.026 0.000 1.122 112 L CA -0.709 54.147 54.840 0.026 0.000 0.804 112 L CB 0.752 42.794 42.059 -0.029 0.000 1.150 112 L HN -0.111 nan 8.230 nan 0.000 0.457 113 R N 0.478 120.960 120.500 -0.031 0.000 2.562 113 R HA 0.472 4.812 4.340 0.000 0.000 0.298 113 R C -1.128 175.131 176.300 -0.069 0.000 0.961 113 R CA -0.894 55.181 56.100 -0.041 0.000 0.881 113 R CB 2.270 32.531 30.300 -0.064 0.000 1.159 113 R HN 0.288 nan 8.270 nan 0.000 0.450 114 V N 4.805 124.679 119.914 -0.066 0.000 2.529 114 V HA -0.063 4.057 4.120 0.000 0.000 0.292 114 V C 1.206 177.283 176.094 -0.030 0.000 1.028 114 V CA 0.330 62.590 62.300 -0.067 0.000 1.074 114 V CB 0.951 32.713 31.823 -0.102 0.000 0.958 114 V HN 0.689 nan 8.190 nan 0.000 0.481 115 L N 4.249 125.464 121.223 -0.013 0.000 2.189 115 L HA 0.356 4.696 4.340 0.000 0.000 0.199 115 L C 0.727 177.649 176.870 0.086 0.000 1.074 115 L CA 1.525 56.399 54.840 0.057 0.000 0.783 115 L CB 0.295 42.381 42.059 0.044 0.000 0.955 115 L HN 0.778 nan 8.230 nan 0.000 0.460 116 N N -1.428 117.301 118.700 0.048 0.000 3.356 116 N HA 0.226 4.966 4.740 0.000 0.000 0.246 116 N C -1.439 174.083 175.510 0.019 0.000 1.480 116 N CA 0.270 53.350 53.050 0.050 0.000 0.877 116 N CB 1.738 40.281 38.487 0.092 0.000 1.431 116 N HN 0.160 nan 8.380 nan 0.000 0.500 117 S N -0.630 115.088 115.700 0.030 0.000 2.596 117 S HA 0.853 5.323 4.470 0.000 0.000 0.270 117 S C -1.715 172.940 174.600 0.092 0.000 1.155 117 S CA -0.714 57.461 58.200 -0.042 0.000 0.827 117 S CB 1.990 65.132 63.200 -0.095 0.000 1.130 117 S HN 0.587 nan 8.310 nan 0.000 0.467 118 Y N -1.740 118.576 120.300 0.026 0.000 2.609 118 Y HA 0.817 5.367 4.550 0.000 0.000 0.336 118 Y C -0.298 175.613 175.900 0.018 0.000 1.129 118 Y CA -1.103 57.004 58.100 0.013 0.000 1.040 118 Y CB 1.011 39.410 38.460 -0.101 0.000 1.310 118 Y HN 0.754 nan 8.280 nan 0.000 0.460 119 S N 0.470 116.251 115.700 0.135 0.000 2.565 119 S HA 0.464 4.934 4.470 0.000 0.000 0.274 119 S C 0.083 174.640 174.600 -0.072 0.000 1.309 119 S CA -0.058 58.048 58.200 -0.157 0.000 1.043 119 S CB 0.551 63.698 63.200 -0.089 0.000 0.939 119 S HN 1.201 nan 8.310 nan 0.000 0.504 120 V N 1.655 121.534 119.914 -0.057 0.000 2.988 120 V HA 0.729 4.849 4.120 0.000 0.000 0.356 120 V C 0.692 177.102 176.094 0.527 0.000 1.380 120 V CA 0.118 62.485 62.300 0.112 0.000 1.184 120 V CB -0.859 31.010 31.823 0.076 0.000 1.204 120 V HN 1.298 nan 8.190 nan 0.000 0.530 121 G N 0.935 110.001 108.800 0.444 0.000 2.592 121 G HA2 0.196 4.156 3.960 0.000 0.000 0.684 121 G HA3 0.196 4.156 3.960 0.000 0.000 0.684 121 G C -0.910 174.294 174.900 0.508 0.000 1.291 121 G CA -0.134 45.259 45.100 0.489 0.000 0.891 121 G HN 1.435 nan 8.290 nan 0.000 0.544 122 Q N -0.887 119.193 119.800 0.467 0.000 2.472 122 Q HA 0.664 5.004 4.340 0.000 0.000 0.281 122 Q C -0.628 175.596 176.000 0.372 0.000 0.997 122 Q CA -0.303 55.748 55.803 0.414 0.000 0.828 122 Q CB 2.043 30.894 28.738 0.189 0.000 1.443 122 Q HN 0.815 nan 8.270 nan 0.000 0.390 123 D N 1.067 121.665 120.400 0.329 0.000 2.494 123 D HA 0.359 4.999 4.640 0.000 0.000 0.256 123 D C 1.025 177.394 176.300 0.114 0.000 1.197 123 D CA 0.096 54.241 54.000 0.241 0.000 1.096 123 D CB -0.458 40.523 40.800 0.302 0.000 1.191 123 D HN 0.617 nan 8.370 nan 0.000 0.608 124 G N -1.515 107.334 108.800 0.083 0.000 2.464 124 G HA2 -0.111 3.849 3.960 0.000 0.000 0.217 124 G HA3 -0.111 3.849 3.960 0.000 0.000 0.217 124 G C 1.213 176.122 174.900 0.015 0.000 1.138 124 G CA 0.570 45.698 45.100 0.048 0.000 0.793 124 G HN 0.552 nan 8.290 nan 0.000 0.539 125 R N -0.448 120.045 120.500 -0.012 0.000 2.531 125 R HA 0.274 4.614 4.340 0.000 0.000 0.316 125 R C 0.263 176.494 176.300 -0.116 0.000 0.955 125 R CA -0.204 55.868 56.100 -0.047 0.000 1.120 125 R CB 0.037 30.317 30.300 -0.033 0.000 1.361 125 R HN 0.479 nan 8.270 nan 0.000 0.534 126 Q N 0.697 120.375 119.800 -0.202 0.000 2.511 126 Q HA 0.520 4.860 4.340 0.000 0.000 0.289 126 Q C -1.626 174.117 176.000 -0.429 0.000 1.021 126 Q CA -1.205 54.375 55.803 -0.373 0.000 0.785 126 Q CB 2.142 30.524 28.738 -0.593 0.000 1.472 126 Q HN -0.095 nan 8.270 nan 0.000 0.411 127 K N 0.684 120.847 120.400 -0.395 0.000 2.316 127 K HA 0.507 4.827 4.320 0.000 0.000 0.251 127 K C -1.396 175.062 176.600 -0.237 0.000 0.934 127 K CA -0.640 55.537 56.287 -0.184 0.000 0.802 127 K CB 1.907 34.426 32.500 0.032 0.000 1.171 127 K HN 0.468 nan 8.250 nan 0.000 0.426 128 W N 1.779 123.064 121.300 -0.026 0.000 2.632 128 W HA 0.304 4.964 4.660 0.000 0.000 0.328 128 W C -0.222 176.103 176.519 -0.324 0.000 1.044 128 W CA -0.456 56.824 57.345 -0.107 0.000 1.225 128 W CB 1.684 31.067 29.460 -0.129 0.000 1.396 128 W HN 0.632 nan 8.180 nan 0.000 0.499 129 H N 0.319 119.409 119.070 0.033 0.000 2.806 129 H HA 0.256 4.812 4.556 0.000 0.000 0.367 129 H C -0.824 174.335 175.328 -0.282 0.000 1.136 129 H CA -0.649 55.323 56.048 -0.128 0.000 1.178 129 H CB 2.295 31.988 29.762 -0.115 0.000 1.718 129 H HN 0.219 nan 8.280 nan 0.000 0.540 130 E N 1.954 121.877 120.200 -0.461 0.000 2.133 130 E HA 0.388 4.738 4.350 0.000 0.000 0.274 130 E C -0.812 175.417 176.600 -0.618 0.000 0.930 130 E CA -0.768 55.269 56.400 -0.605 0.000 0.770 130 E CB 2.196 31.408 29.700 -0.814 0.000 1.104 130 E HN 0.172 nan 8.360 nan 0.000 0.403 131 V N 4.861 124.586 119.914 -0.316 0.000 2.427 131 V HA 0.318 4.438 4.120 0.000 0.000 0.286 131 V C 0.098 176.097 176.094 -0.159 0.000 1.034 131 V CA -0.663 61.514 62.300 -0.204 0.000 0.893 131 V CB 1.082 32.837 31.823 -0.113 0.000 0.982 131 V HN 0.599 nan 8.190 nan 0.000 0.452 132 I N 6.127 126.639 120.570 -0.097 0.000 2.312 132 I HA 0.357 4.527 4.170 0.000 0.000 0.291 132 I C -0.534 175.549 176.117 -0.058 0.000 1.031 132 I CA 0.005 61.282 61.300 -0.038 0.000 1.293 132 I CB 0.818 38.856 38.000 0.063 0.000 1.403 132 I HN 0.384 nan 8.210 nan 0.000 0.484 133 L N 7.392 128.549 121.223 -0.109 0.000 2.334 133 L HA 0.587 4.927 4.340 0.000 0.000 0.273 133 L C -0.414 176.374 176.870 -0.137 0.000 1.013 133 L CA -0.510 54.248 54.840 -0.137 0.000 0.816 133 L CB 1.644 43.572 42.059 -0.217 0.000 1.278 133 L HN 0.337 nan 8.230 nan 0.000 0.431 134 I N 0.806 121.297 120.570 -0.131 0.000 2.569 134 I HA 0.267 4.437 4.170 0.000 0.000 0.296 134 I C -0.637 175.411 176.117 -0.116 0.000 1.028 134 I CA -0.507 60.711 61.300 -0.138 0.000 1.082 134 I CB 1.860 39.750 38.000 -0.183 0.000 1.264 134 I HN 0.550 nan 8.210 nan 0.000 0.429 135 D N 8.092 128.436 120.400 -0.093 0.000 2.365 135 D HA 0.218 4.858 4.640 0.000 0.000 0.237 135 D C -1.635 174.640 176.300 -0.042 0.000 1.190 135 D CA -1.719 52.257 54.000 -0.040 0.000 0.867 135 D CB 1.633 42.441 40.800 0.014 0.000 1.050 135 D HN 0.242 nan 8.370 nan 0.000 0.491 136 P HA 0.008 nan 4.420 nan 0.000 0.242 136 P C 0.247 177.528 177.300 -0.031 0.000 1.197 136 P CA 0.304 63.364 63.100 -0.067 0.000 0.765 136 P CB 0.557 32.214 31.700 -0.072 0.000 0.936 137 N N -1.474 117.223 118.700 -0.005 0.000 2.184 137 N HA -0.001 4.739 4.740 0.000 0.000 0.206 137 N C 0.285 175.793 175.510 -0.004 0.000 1.151 137 N CA -0.074 52.972 53.050 -0.007 0.000 0.878 137 N CB 0.060 38.539 38.487 -0.013 0.000 1.014 137 N HN 0.265 nan 8.380 nan 0.000 0.512 138 H N 3.379 122.422 119.070 -0.046 0.000 2.620 138 H HA 0.155 4.711 4.556 0.000 0.000 0.313 138 H C -1.533 173.768 175.328 -0.044 0.000 1.075 138 H CA -1.423 54.599 56.048 -0.042 0.000 1.397 138 H CB 1.785 31.518 29.762 -0.048 0.000 1.446 138 H HN -0.035 nan 8.280 nan 0.000 0.493 139 P HA -0.093 nan 4.420 nan 0.000 0.228 139 P C 0.878 178.267 177.300 0.150 0.000 1.151 139 P CA 0.895 64.051 63.100 0.094 0.000 0.770 139 P CB 0.132 31.842 31.700 0.016 0.000 0.786 140 A N -0.803 122.203 122.820 0.310 0.000 2.066 140 A HA -0.039 4.281 4.320 0.000 0.000 0.218 140 A C 2.008 179.575 177.584 -0.029 0.000 1.157 140 A CA 0.997 53.065 52.037 0.051 0.000 0.670 140 A CB -0.970 17.913 19.000 -0.195 0.000 0.804 140 A HN 0.161 nan 8.150 nan 0.000 0.453 141 I N -1.454 119.112 120.570 -0.007 0.000 3.172 141 I HA -0.054 4.116 4.170 0.000 0.000 0.278 141 I C 2.254 178.344 176.117 -0.045 0.000 1.174 141 I CA 0.548 61.812 61.300 -0.059 0.000 1.445 141 I CB -0.166 37.781 38.000 -0.089 0.000 1.175 141 I HN 0.220 nan 8.210 nan 0.000 0.447 142 Q N 0.754 120.546 119.800 -0.013 0.000 2.364 142 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 142 Q C 1.066 177.063 176.000 -0.006 0.000 0.977 142 Q CA 0.996 56.790 55.803 -0.014 0.000 0.885 142 Q CB -0.096 28.640 28.738 -0.003 0.000 0.941 142 Q HN 0.499 nan 8.270 nan 0.000 0.464 143 N N 0.087 118.787 118.700 -0.001 0.000 2.220 143 N HA -0.022 4.718 4.740 0.000 0.000 0.195 143 N C -0.344 175.166 175.510 -0.001 0.000 1.123 143 N CA 0.179 53.231 53.050 0.003 0.000 0.874 143 N CB 0.538 39.030 38.487 0.008 0.000 0.995 143 N HN 0.151 nan 8.380 nan 0.000 0.498 144 D N 1.801 122.193 120.400 -0.013 0.000 2.339 144 D HA 0.017 4.657 4.640 0.000 0.000 0.256 144 D C 0.419 176.725 176.300 0.010 0.000 1.214 144 D CA 0.049 54.041 54.000 -0.014 0.000 0.877 144 D CB 1.062 41.837 40.800 -0.042 0.000 1.111 144 D HN 0.057 nan 8.370 nan 0.000 0.478 145 D N 2.573 122.989 120.400 0.025 0.000 2.178 145 D HA -0.148 4.492 4.640 0.000 0.000 0.201 145 D C 0.470 176.826 176.300 0.094 0.000 0.980 145 D CA 0.920 54.951 54.000 0.052 0.000 0.842 145 D CB 0.416 41.240 40.800 0.039 0.000 0.948 145 D HN 0.522 nan 8.370 nan 0.000 0.472 146 D N -0.187 120.262 120.400 0.082 0.000 2.349 146 D HA 0.079 4.719 4.640 0.000 0.000 0.224 146 D C 1.640 178.065 176.300 0.207 0.000 1.029 146 D CA 0.213 54.292 54.000 0.131 0.000 0.879 146 D CB 0.624 41.468 40.800 0.075 0.000 0.906 146 D HN 0.279 nan 8.370 nan 0.000 0.528 147 L N -0.425 120.858 121.223 0.100 0.000 3.227 147 L HA -0.001 4.339 4.340 0.000 0.000 0.287 147 L C 1.778 178.447 176.870 -0.335 0.000 1.161 147 L CA 0.167 54.943 54.840 -0.107 0.000 1.048 147 L CB 0.349 42.323 42.059 -0.142 0.000 1.541 147 L HN -0.136 nan 8.230 nan 0.000 0.590 148 S N 0.488 116.124 115.700 -0.107 0.000 2.500 148 S HA -0.167 4.303 4.470 0.000 0.000 0.239 148 S C 1.677 176.232 174.600 -0.076 0.000 0.989 148 S CA 0.611 58.753 58.200 -0.096 0.000 0.951 148 S CB -0.596 62.602 63.200 -0.005 0.000 0.759 148 S HN 0.665 nan 8.310 nan 0.000 0.523 149 W N 0.971 122.269 121.300 -0.003 0.000 2.425 149 W HA 0.169 4.829 4.660 0.000 0.000 0.277 149 W C 1.562 178.082 176.519 0.001 0.000 1.231 149 W CA -0.029 57.316 57.345 -0.001 0.000 1.248 149 W CB -0.846 28.612 29.460 -0.003 0.000 1.117 149 W HN 0.349 nan 8.180 nan 0.000 0.568 150 I N 1.138 121.268 120.570 -0.734 0.000 3.444 150 I HA -0.141 4.029 4.170 0.000 0.000 0.287 150 I C 1.316 177.269 176.117 -0.273 0.000 1.302 150 I CA 0.658 61.557 61.300 -0.668 0.000 1.368 150 I CB -0.060 37.257 38.000 -1.138 0.000 1.048 150 I HN -0.088 nan 8.210 nan 0.000 0.487 151 C N 1.156 120.349 119.300 -0.179 0.000 2.594 151 C HA 0.348 4.808 4.460 0.000 0.000 0.265 151 C C 1.552 176.526 174.990 -0.027 0.000 1.351 151 C CA -0.295 58.669 59.018 -0.089 0.000 1.744 151 C CB -1.481 26.215 27.740 -0.073 0.000 1.890 151 C HN 0.519 nan 8.230 nan 0.000 0.551 152 A N 1.395 124.220 122.820 0.007 0.000 2.462 152 A HA 0.190 4.510 4.320 0.000 0.000 0.243 152 A C 1.052 178.656 177.584 0.035 0.000 1.076 152 A CA 0.090 52.149 52.037 0.037 0.000 0.773 152 A CB 0.247 19.292 19.000 0.075 0.000 1.010 152 A HN 0.455 nan 8.150 nan 0.000 0.493 153 D N 1.329 121.748 120.400 0.031 0.000 2.190 153 D HA -0.193 4.447 4.640 0.000 0.000 0.200 153 D C 0.945 177.270 176.300 0.041 0.000 0.992 153 D CA 2.069 56.087 54.000 0.030 0.000 0.854 153 D CB -0.169 40.646 40.800 0.025 0.000 0.936 153 D HN 0.839 nan 8.370 nan 0.000 0.462 154 D N -0.356 120.075 120.400 0.050 0.000 2.336 154 D HA -0.079 4.561 4.640 0.000 0.000 0.229 154 D C 1.282 177.627 176.300 0.076 0.000 1.061 154 D CA 0.340 54.374 54.000 0.058 0.000 0.875 154 D CB -0.098 40.735 40.800 0.055 0.000 0.904 154 D HN 0.023 nan 8.370 nan 0.000 0.525 155 Q N -0.049 119.798 119.800 0.078 0.000 2.247 155 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 155 Q C 0.081 176.121 176.000 0.066 0.000 0.861 155 Q CA -0.108 55.750 55.803 0.092 0.000 0.949 155 Q CB 0.986 29.788 28.738 0.106 0.000 1.115 155 Q HN 0.402 nan 8.270 nan 0.000 0.507 156 A N 1.722 124.579 122.820 0.062 0.000 2.454 156 A HA 0.200 4.520 4.320 0.000 0.000 0.260 156 A C -0.044 177.606 177.584 0.110 0.000 1.106 156 A CA -0.017 52.063 52.037 0.071 0.000 0.780 156 A CB 0.112 19.147 19.000 0.058 0.000 1.044 156 A HN 0.345 nan 8.150 nan 0.000 0.498 157 D N 0.535 121.029 120.400 0.156 0.000 2.870 157 D HA -0.202 4.438 4.640 0.000 0.000 0.228 157 D C 1.317 177.727 176.300 0.184 0.000 1.147 157 D CA 1.332 55.512 54.000 0.300 0.000 0.757 157 D CB -0.949 40.076 40.800 0.374 0.000 1.091 157 D HN 0.947 nan 8.370 nan 0.000 0.429 158 R N -0.482 120.059 120.500 0.068 0.000 2.139 158 R HA -0.123 4.217 4.340 0.000 0.000 0.243 158 R C 1.908 178.178 176.300 -0.051 0.000 1.145 158 R CA 1.522 57.640 56.100 0.031 0.000 0.976 158 R CB -0.546 29.786 30.300 0.054 0.000 0.866 158 R HN 0.293 nan 8.270 nan 0.000 0.449 159 V N 0.841 120.626 119.914 -0.215 0.000 2.548 159 V HA -0.105 4.015 4.120 0.000 0.000 0.249 159 V C 1.525 177.402 176.094 -0.361 0.000 1.055 159 V CA 1.301 63.386 62.300 -0.358 0.000 1.065 159 V CB -0.370 31.125 31.823 -0.546 0.000 0.681 159 V HN 0.344 nan 8.190 nan 0.000 0.462 160 F N 0.090 120.046 119.950 0.010 0.000 2.661 160 F HA 0.140 4.667 4.527 0.000 0.000 0.298 160 F C 2.303 178.106 175.800 0.006 0.000 1.137 160 F CA 0.605 58.608 58.000 0.005 0.000 1.454 160 F CB -0.113 38.890 39.000 0.005 0.000 1.103 160 F HN 0.035 nan 8.300 nan 0.000 0.577 161 R N -0.053 120.521 120.500 0.125 0.000 2.397 161 R HA 0.248 4.588 4.340 0.000 0.000 0.241 161 R C 1.223 177.547 176.300 0.040 0.000 0.914 161 R CA 0.490 56.641 56.100 0.085 0.000 1.071 161 R CB 0.430 30.781 30.300 0.086 0.000 1.116 161 R HN 0.251 nan 8.270 nan 0.000 0.524 162 G N 1.710 110.516 108.800 0.011 0.000 2.198 162 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 162 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 162 G C 0.447 175.345 174.900 -0.003 0.000 1.042 162 G CA -0.024 45.072 45.100 -0.006 0.000 0.791 162 G HN 0.297 nan 8.290 nan 0.000 0.502 163 L N 0.361 121.587 121.223 0.003 0.000 2.611 163 L HA 0.164 4.504 4.340 0.000 0.000 0.229 163 L C 1.484 178.367 176.870 0.021 0.000 1.137 163 L CA 0.255 55.107 54.840 0.019 0.000 0.901 163 L CB -0.147 41.938 42.059 0.044 0.000 1.098 163 L HN 0.233 nan 8.230 nan 0.000 0.456 164 T N -0.593 113.961 114.554 -0.000 0.000 2.816 164 T HA 0.202 4.552 4.350 0.000 0.000 0.282 164 T C 1.410 176.111 174.700 0.001 0.000 0.993 164 T CA 0.205 62.307 62.100 0.004 0.000 0.994 164 T CB 1.796 70.644 68.868 -0.032 0.000 1.025 164 T HN 0.301 nan 8.240 nan 0.000 0.529 165 G N 0.298 109.103 108.800 0.008 0.000 2.402 165 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 165 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 165 G C 1.709 176.608 174.900 -0.003 0.000 1.162 165 G CA 0.698 45.800 45.100 0.003 0.000 0.777 165 G HN 0.772 nan 8.290 nan 0.000 0.539 166 A N 0.721 123.537 122.820 -0.008 0.000 2.015 166 A HA 0.210 4.530 4.320 0.000 0.000 0.219 166 A C 2.588 180.157 177.584 -0.025 0.000 1.163 166 A CA 1.940 53.967 52.037 -0.018 0.000 0.646 166 A CB -0.751 18.227 19.000 -0.037 0.000 0.806 166 A HN 0.472 nan 8.150 nan 0.000 0.448 167 G N -0.423 108.361 108.800 -0.027 0.000 2.404 167 G HA2 -0.173 3.787 3.960 0.000 0.000 0.214 167 G HA3 -0.173 3.787 3.960 0.000 0.000 0.214 167 G C 1.751 176.643 174.900 -0.014 0.000 1.189 167 G CA 0.716 45.801 45.100 -0.026 0.000 0.789 167 G HN 0.538 nan 8.290 nan 0.000 0.533 168 R N -0.078 120.415 120.500 -0.011 0.000 2.115 168 R HA 0.070 4.410 4.340 0.000 0.000 0.230 168 R C 2.765 179.061 176.300 -0.007 0.000 1.111 168 R CA 0.844 56.939 56.100 -0.009 0.000 0.976 168 R CB -0.173 30.119 30.300 -0.012 0.000 0.870 168 R HN 0.249 nan 8.270 nan 0.000 0.445 169 R N 0.001 120.497 120.500 -0.006 0.000 2.090 169 R HA -0.065 4.275 4.340 0.000 0.000 0.228 169 R C 1.886 178.184 176.300 -0.002 0.000 1.110 169 R CA 1.398 57.496 56.100 -0.002 0.000 0.973 169 R CB -0.244 30.057 30.300 0.002 0.000 0.869 169 R HN 0.160 nan 8.270 nan 0.000 0.440 170 N N 0.825 119.522 118.700 -0.005 0.000 2.396 170 N HA -0.082 4.658 4.740 0.000 0.000 0.180 170 N C 1.178 176.686 175.510 -0.004 0.000 1.028 170 N CA 0.778 53.824 53.050 -0.006 0.000 0.893 170 N CB 0.233 38.713 38.487 -0.013 0.000 0.967 170 N HN 0.033 nan 8.380 nan 0.000 0.440 171 R N -0.833 119.665 120.500 -0.004 0.000 2.310 171 R HA 0.164 4.504 4.340 0.000 0.000 0.202 171 R C 0.627 176.926 176.300 -0.001 0.000 0.933 171 R CA 0.589 56.688 56.100 -0.002 0.000 1.054 171 R CB 0.118 30.417 30.300 -0.001 0.000 0.985 171 R HN 0.302 nan 8.270 nan 0.000 0.489 172 G N 1.039 109.839 108.800 -0.001 0.000 2.136 172 G HA2 -0.251 3.709 3.960 0.000 0.000 0.242 172 G HA3 -0.251 3.709 3.960 0.000 0.000 0.242 172 G C 0.427 175.326 174.900 -0.002 0.000 0.989 172 G CA -0.172 44.928 45.100 -0.000 0.000 0.682 172 G HN 0.311 nan 8.290 nan 0.000 0.522 173 L N 0.707 121.928 121.223 -0.003 0.000 2.627 173 L HA 0.181 4.521 4.340 0.000 0.000 0.232 173 L C 2.398 179.264 176.870 -0.007 0.000 1.150 173 L CA 0.551 55.388 54.840 -0.006 0.000 0.917 173 L CB 0.048 42.102 42.059 -0.008 0.000 1.104 173 L HN 0.273 nan 8.230 nan 0.000 0.445 174 S N 0.069 115.766 115.700 -0.005 0.000 2.335 174 S HA -0.022 4.448 4.470 0.000 0.000 0.216 174 S C 1.297 175.894 174.600 -0.005 0.000 1.032 174 S CA 0.844 59.042 58.200 -0.005 0.000 1.000 174 S CB -0.311 62.888 63.200 -0.001 0.000 0.928 174 S HN 0.514 nan 8.310 nan 0.000 0.434 175 G N 0.974 109.772 108.800 -0.003 0.000 2.398 175 G HA2 0.215 4.175 3.960 0.000 0.000 0.246 175 G HA3 0.215 4.175 3.960 0.000 0.000 0.246 175 G C 0.283 175.180 174.900 -0.005 0.000 1.289 175 G CA -0.358 44.739 45.100 -0.003 0.000 0.869 175 G HN 0.351 nan 8.290 nan 0.000 0.543 176 K N 1.828 122.224 120.400 -0.006 0.000 2.361 176 K HA 0.093 4.413 4.320 0.000 0.000 0.196 176 K C 1.770 178.367 176.600 -0.005 0.000 1.039 176 K CA 0.570 56.853 56.287 -0.007 0.000 1.001 176 K CB 0.652 33.147 32.500 -0.008 0.000 0.795 176 K HN 0.529 nan 8.250 nan 0.000 0.495 177 G N 1.247 110.044 108.800 -0.004 0.000 3.434 177 G HA2 0.055 4.015 3.960 0.000 0.000 0.197 177 G HA3 0.055 4.015 3.960 0.000 0.000 0.197 177 G C -0.780 174.119 174.900 -0.002 0.000 1.559 177 G CA -0.423 44.675 45.100 -0.003 0.000 0.852 177 G HN -0.060 nan 8.290 nan 0.000 0.682 178 K N 0.943 121.342 120.400 -0.001 0.000 2.484 178 K HA 0.323 4.643 4.320 0.000 0.000 0.280 178 K C 0.999 177.599 176.600 -0.000 0.000 1.013 178 K CA 1.141 57.428 56.287 -0.001 0.000 1.029 178 K CB 0.197 32.697 32.500 -0.000 0.000 0.902 178 K HN 1.055 nan 8.250 nan 0.000 0.481 179 G N 2.086 110.886 108.800 0.000 0.000 2.254 179 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 179 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 179 G C 0.357 175.257 174.900 0.000 0.000 1.003 179 G CA 0.389 45.490 45.100 0.001 0.000 0.622 179 G HN 0.747 nan 8.290 nan 0.000 0.507 180 S N 0.337 116.037 115.700 -0.001 0.000 2.573 180 S HA 0.478 4.948 4.470 0.000 0.000 0.244 180 S C 1.201 175.800 174.600 -0.001 0.000 0.984 180 S CA 0.811 59.011 58.200 -0.001 0.000 1.001 180 S CB 0.644 63.843 63.200 -0.002 0.000 0.788 180 S HN 0.391 nan 8.310 nan 0.000 0.456 181 E N 2.140 122.340 120.200 -0.001 0.000 2.072 181 E HA 0.025 4.375 4.350 0.000 0.000 0.191 181 E C 1.588 178.188 176.600 -0.000 0.000 0.985 181 E CA 0.912 57.312 56.400 -0.001 0.000 0.801 181 E CB 0.026 29.726 29.700 -0.000 0.000 0.750 181 E HN 0.360 nan 8.360 nan 0.000 0.452 182 K N 0.123 120.523 120.400 0.000 0.000 2.404 182 K HA 0.117 4.437 4.320 0.000 0.000 0.194 182 K C 1.622 178.222 176.600 0.001 0.000 1.023 182 K CA 0.945 57.232 56.287 0.000 0.000 1.094 182 K CB 0.541 33.041 32.500 0.001 0.000 0.841 182 K HN 0.309 nan 8.250 nan 0.000 0.523 183 T N -2.258 112.296 114.554 0.000 0.000 3.044 183 T HA 0.090 4.440 4.350 0.000 0.000 0.237 183 T C 1.151 175.851 174.700 -0.000 0.000 1.001 183 T CA -0.190 61.910 62.100 0.000 0.000 1.160 183 T CB 0.249 69.117 68.868 -0.000 0.000 0.889 183 T HN 0.001 nan 8.240 nan 0.000 0.442 184 R N 2.680 123.179 120.500 -0.001 0.000 2.410 184 R HA 0.333 4.673 4.340 0.000 0.000 0.288 184 R C -1.621 174.679 176.300 -0.001 0.000 1.051 184 R CA -1.783 54.316 56.100 -0.002 0.000 1.021 184 R CB 1.022 31.319 30.300 -0.004 0.000 1.032 184 R HN 0.168 nan 8.270 nan 0.000 0.481 185 P HA -0.001 nan 4.420 nan 0.000 0.231 185 P C -0.665 176.636 177.300 0.001 0.000 1.168 185 P CA 0.565 63.664 63.100 -0.001 0.000 0.779 185 P CB 0.474 32.173 31.700 -0.001 0.000 0.844 186 S N -2.132 113.570 115.700 0.002 0.000 2.567 186 S HA 0.320 4.790 4.470 0.000 0.000 0.270 186 S C 0.492 175.095 174.600 0.004 0.000 1.152 186 S CA -0.833 57.370 58.200 0.004 0.000 0.835 186 S CB 0.554 63.758 63.200 0.007 0.000 1.115 186 S HN -0.142 nan 8.310 nan 0.000 0.459 187 L N 0.942 122.168 121.223 0.005 0.000 2.109 187 L HA 0.142 4.482 4.340 0.000 0.000 0.207 187 L C 2.907 179.780 176.870 0.005 0.000 1.086 187 L CA 1.120 55.962 54.840 0.005 0.000 0.760 187 L CB -0.382 41.680 42.059 0.005 0.000 0.910 187 L HN 0.813 nan 8.230 nan 0.000 0.437 188 R N 0.139 120.643 120.500 0.007 0.000 2.148 188 R HA -0.138 4.202 4.340 0.000 0.000 0.227 188 R C 2.446 178.749 176.300 0.005 0.000 1.103 188 R CA 1.500 57.604 56.100 0.007 0.000 0.983 188 R CB -0.013 30.292 30.300 0.009 0.000 0.874 188 R HN 0.446 nan 8.270 nan 0.000 0.451 189 S N -0.482 115.221 115.700 0.005 0.000 2.496 189 S HA 0.045 4.515 4.470 0.000 0.000 0.224 189 S C 1.075 175.677 174.600 0.003 0.000 0.996 189 S CA 0.312 58.514 58.200 0.004 0.000 0.927 189 S CB 0.117 63.319 63.200 0.004 0.000 0.774 189 S HN 0.279 nan 8.310 nan 0.000 0.524 190 N N 1.284 119.985 118.700 0.003 0.000 2.276 190 N HA 0.228 4.968 4.740 0.000 0.000 0.212 190 N C 1.079 176.591 175.510 0.002 0.000 1.127 190 N CA 0.666 53.717 53.050 0.002 0.000 0.834 190 N CB 0.569 39.057 38.487 0.002 0.000 1.014 190 N HN 0.660 nan 8.380 nan 0.000 0.491 191 G N 0.594 109.396 108.800 0.002 0.000 2.162 191 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 191 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 191 G C 0.694 175.595 174.900 0.002 0.000 0.976 191 G CA 0.459 45.561 45.100 0.002 0.000 0.655 191 G HN 0.707 nan 8.290 nan 0.000 0.533 192 G N -0.830 107.972 108.800 0.003 0.000 2.289 192 G HA2 -0.185 3.775 3.960 0.000 0.000 0.280 192 G HA3 -0.185 3.775 3.960 0.000 0.000 0.280 192 G C 0.455 175.356 174.900 0.002 0.000 1.089 192 G CA 1.144 46.246 45.100 0.003 0.000 0.939 192 G HN 1.056 nan 8.290 nan 0.000 0.499 193 K N -0.380 120.022 120.400 0.002 0.000 2.387 193 K HA 0.344 4.664 4.320 0.000 0.000 0.203 193 K C 1.666 178.267 176.600 0.001 0.000 1.030 193 K CA 0.237 56.525 56.287 0.001 0.000 1.099 193 K CB 0.920 33.420 32.500 0.001 0.000 0.863 193 K HN 0.461 nan 8.250 nan 0.000 0.529 194 G N 0.000 108.801 108.800 0.002 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925