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 1fnt_1_d DATA FIRST_RESID 6 DATA SEQUENCE AALIQNLRDS YTETSSFAVI EEWAAGTLQE IEGIAKAAAE AHGVIRNSTY DATA SEQUENCE GRAQAEKSPE QLLGVLQRYQ DLCHNVYCQA ETIRTVIAIR IPEHKEEDNL DATA SEQUENCE GVAVQHAVLK IIDELEIKTL GSGEKSGSGG APTPIGMYAL REXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SPSLLLELRQ IDADFMLKVE LATTHLSTMV DATA SEQUENCE RAVINAYLLN WKKLIQPRTG TDHMVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.592 177.584 0.013 0.000 1.274 6 A CA 0.000 52.043 52.037 0.010 0.000 0.836 6 A CB 0.000 19.005 19.000 0.009 0.000 0.831 7 A N 0.447 123.274 122.820 0.012 0.000 1.841 7 A HA 0.133 4.453 4.320 -0.000 0.000 0.214 7 A C 1.983 179.578 177.584 0.019 0.000 1.195 7 A CA 1.639 53.684 52.037 0.015 0.000 0.611 7 A CB -0.773 18.234 19.000 0.013 0.000 0.835 7 A HN 0.584 nan 8.150 nan 0.000 0.443 8 L N -0.236 120.998 121.223 0.019 0.000 2.083 8 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 8 L C 2.494 179.380 176.870 0.027 0.000 1.083 8 L CA 1.177 56.032 54.840 0.024 0.000 0.752 8 L CB -0.408 41.663 42.059 0.021 0.000 0.899 8 L HN 0.442 nan 8.230 nan 0.000 0.433 9 I N -0.664 119.918 120.570 0.020 0.000 2.151 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 9 I C 2.505 178.637 176.117 0.025 0.000 1.080 9 I CA 1.489 62.799 61.300 0.016 0.000 1.339 9 I CB -0.411 37.595 38.000 0.010 0.000 1.039 9 I HN 0.404 nan 8.210 nan 0.000 0.409 10 Q N 0.467 120.284 119.800 0.028 0.000 2.172 10 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 10 Q C 1.936 177.968 176.000 0.052 0.000 0.964 10 Q CA 1.047 56.871 55.803 0.035 0.000 0.855 10 Q CB -0.186 28.569 28.738 0.029 0.000 0.918 10 Q HN 0.574 nan 8.270 nan 0.000 0.444 11 N N 0.957 119.689 118.700 0.054 0.000 2.166 11 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 11 N C 1.903 177.482 175.510 0.114 0.000 1.019 11 N CA 1.049 54.140 53.050 0.068 0.000 0.856 11 N CB -0.351 38.169 38.487 0.056 0.000 0.993 11 N HN 0.253 nan 8.380 nan 0.000 0.426 12 L N 0.461 121.759 121.223 0.125 0.000 2.005 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 12 L C 2.557 179.588 176.870 0.269 0.000 1.072 12 L CA 0.918 55.888 54.840 0.216 0.000 0.744 12 L CB -0.532 41.571 42.059 0.073 0.000 0.895 12 L HN 0.107 nan 8.230 nan 0.000 0.433 13 R N 0.231 120.800 120.500 0.116 0.000 2.170 13 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 13 R C 1.847 178.240 176.300 0.156 0.000 1.145 13 R CA 1.643 57.806 56.100 0.106 0.000 0.984 13 R CB -0.200 30.131 30.300 0.052 0.000 0.869 13 R HN 0.425 nan 8.270 nan 0.000 0.455 14 D N -0.378 120.105 120.400 0.139 0.000 2.087 14 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 14 D C 1.694 178.057 176.300 0.104 0.000 0.980 14 D CA 1.868 55.931 54.000 0.106 0.000 0.849 14 D CB -0.091 40.753 40.800 0.072 0.000 1.001 14 D HN 0.272 nan 8.370 nan 0.000 0.452 15 S N -0.659 115.097 115.700 0.094 0.000 2.493 15 S HA -0.180 4.290 4.470 -0.000 0.000 0.243 15 S C 1.894 176.393 174.600 -0.168 0.000 0.991 15 S CA 0.735 58.918 58.200 -0.029 0.000 0.957 15 S CB -0.612 62.548 63.200 -0.067 0.000 0.756 15 S HN 0.305 nan 8.310 nan 0.000 0.521 16 Y N 2.542 122.857 120.300 0.024 0.000 2.262 16 Y HA 0.041 4.591 4.550 -0.000 0.000 0.295 16 Y C 3.157 179.076 175.900 0.033 0.000 1.121 16 Y CA 1.327 59.443 58.100 0.026 0.000 1.144 16 Y CB -0.824 37.649 38.460 0.021 0.000 1.043 16 Y HN 0.466 nan 8.280 nan 0.000 0.528 17 T N -2.213 112.441 114.554 0.166 0.000 2.995 17 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 17 T C 1.373 176.119 174.700 0.077 0.000 1.091 17 T CA 1.086 63.255 62.100 0.116 0.000 1.128 17 T CB -0.108 68.823 68.868 0.105 0.000 0.891 17 T HN 0.141 nan 8.240 nan 0.000 0.492 18 E N 2.124 122.352 120.200 0.046 0.000 2.478 18 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 18 E C 0.869 177.469 176.600 0.001 0.000 1.046 18 E CA 0.794 57.206 56.400 0.022 0.000 0.870 18 E CB -0.150 29.553 29.700 0.004 0.000 0.818 18 E HN 0.817 nan 8.360 nan 0.000 0.527 19 T N -0.987 113.559 114.554 -0.014 0.000 3.514 19 T HA 0.445 4.795 4.350 -0.000 0.000 0.259 19 T C -0.338 174.376 174.700 0.024 0.000 1.466 19 T CA -0.585 61.502 62.100 -0.021 0.000 1.562 19 T CB -0.234 68.579 68.868 -0.091 0.000 0.924 19 T HN -0.011 nan 8.240 nan 0.000 0.678 20 S N -0.348 115.387 115.700 0.058 0.000 2.841 20 S HA 0.560 5.030 4.470 -0.000 0.000 0.283 20 S C -0.742 173.928 174.600 0.118 0.000 0.839 20 S CA -0.551 57.707 58.200 0.096 0.000 0.843 20 S CB 0.212 63.469 63.200 0.096 0.000 1.059 20 S HN 1.594 nan 8.310 nan 0.000 0.502 21 S N 1.205 116.997 115.700 0.153 0.000 2.660 21 S HA 0.604 5.074 4.470 -0.000 0.000 0.264 21 S C 0.121 174.880 174.600 0.266 0.000 1.131 21 S CA -0.457 57.862 58.200 0.199 0.000 0.846 21 S CB -0.091 63.212 63.200 0.172 0.000 1.151 21 S HN 1.715 nan 8.310 nan 0.000 0.486 22 F N 2.059 122.106 119.950 0.163 0.000 2.192 22 F HA 0.054 4.581 4.527 0.000 0.000 0.301 22 F C 2.424 178.276 175.800 0.085 0.000 1.079 22 F CA 2.127 60.234 58.000 0.177 0.000 1.303 22 F CB -0.939 38.157 39.000 0.160 0.000 1.024 22 F HN 0.808 nan 8.300 nan 0.000 0.494 23 A N 0.034 122.883 122.820 0.048 0.000 1.908 23 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 23 A C 2.329 179.820 177.584 -0.154 0.000 1.181 23 A CA 2.377 54.350 52.037 -0.106 0.000 0.627 23 A CB -1.403 17.599 19.000 0.003 0.000 0.818 23 A HN 0.292 nan 8.150 nan 0.000 0.445 24 V N 0.658 120.559 119.914 -0.022 0.000 2.244 24 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 24 V C 2.405 178.507 176.094 0.013 0.000 1.042 24 V CA 1.689 64.001 62.300 0.020 0.000 1.006 24 V CB -0.760 31.187 31.823 0.207 0.000 0.641 24 V HN 0.524 nan 8.190 nan 0.000 0.446 25 I N -0.044 120.647 120.570 0.201 0.000 2.335 25 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 25 I C 2.548 178.566 176.117 -0.165 0.000 1.129 25 I CA 1.287 62.765 61.300 0.296 0.000 1.402 25 I CB -1.447 36.672 38.000 0.198 0.000 1.069 25 I HN 0.387 nan 8.210 nan 0.000 0.424 26 E N 1.108 121.054 120.200 -0.424 0.000 2.160 26 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 26 E C 1.939 178.269 176.600 -0.451 0.000 0.991 26 E CA 1.023 57.075 56.400 -0.581 0.000 0.810 26 E CB 0.016 29.223 29.700 -0.822 0.000 0.742 26 E HN 0.599 nan 8.360 nan 0.000 0.466 27 E N -1.205 118.678 120.200 -0.527 0.000 2.358 27 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 27 E C 1.747 177.948 176.600 -0.664 0.000 1.010 27 E CA 0.327 56.362 56.400 -0.609 0.000 0.856 27 E CB -0.052 29.218 29.700 -0.717 0.000 0.795 27 E HN 0.388 nan 8.360 nan 0.000 0.504 28 W N 0.956 122.118 121.300 -0.232 0.000 2.481 28 W HA 0.093 4.753 4.660 -0.000 0.000 0.293 28 W C 2.573 178.962 176.519 -0.216 0.000 1.201 28 W CA 0.530 57.753 57.345 -0.204 0.000 1.328 28 W CB -0.356 28.972 29.460 -0.219 0.000 1.112 28 W HN 0.001 nan 8.180 nan 0.000 0.546 29 A N 1.046 123.809 122.820 -0.096 0.000 1.865 29 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 29 A C 2.112 179.629 177.584 -0.112 0.000 1.191 29 A CA 2.707 54.659 52.037 -0.141 0.000 0.623 29 A CB -1.369 17.481 19.000 -0.250 0.000 0.826 29 A HN 0.195 nan 8.150 nan 0.000 0.444 30 A N -0.618 122.102 122.820 -0.168 0.000 1.877 30 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 30 A C 2.450 179.957 177.584 -0.128 0.000 1.186 30 A CA 2.055 54.002 52.037 -0.149 0.000 0.620 30 A CB -1.467 17.418 19.000 -0.193 0.000 0.822 30 A HN 0.760 nan 8.150 nan 0.000 0.443 31 G N -0.600 108.102 108.800 -0.163 0.000 2.421 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 31 G C 1.579 176.452 174.900 -0.045 0.000 1.171 31 G CA 1.844 46.868 45.100 -0.128 0.000 0.775 31 G HN 0.823 nan 8.290 nan 0.000 0.543 32 T N -1.019 113.532 114.554 -0.005 0.000 3.317 32 T HA 0.299 4.649 4.350 -0.000 0.000 0.250 32 T C 1.874 176.572 174.700 -0.002 0.000 1.106 32 T CA 0.520 62.631 62.100 0.019 0.000 0.986 32 T CB 0.132 69.030 68.868 0.050 0.000 1.010 32 T HN 0.234 nan 8.240 nan 0.000 0.560 33 L N -0.140 121.069 121.223 -0.024 0.000 2.185 33 L HA 0.186 4.526 4.340 -0.000 0.000 0.198 33 L C 2.770 179.630 176.870 -0.016 0.000 1.079 33 L CA 0.597 55.424 54.840 -0.022 0.000 0.780 33 L CB -0.325 41.712 42.059 -0.037 0.000 0.955 33 L HN 0.211 nan 8.230 nan 0.000 0.462 34 Q N 0.107 119.892 119.800 -0.025 0.000 2.245 34 Q HA -0.238 4.102 4.340 -0.000 0.000 0.201 34 Q C 1.788 177.781 176.000 -0.012 0.000 0.955 34 Q CA 1.390 57.181 55.803 -0.020 0.000 0.870 34 Q CB -0.300 28.420 28.738 -0.030 0.000 0.945 34 Q HN 0.652 nan 8.270 nan 0.000 0.461 35 E N 0.989 121.183 120.200 -0.011 0.000 2.396 35 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 35 E C 1.810 178.414 176.600 0.008 0.000 1.023 35 E CA 0.464 56.864 56.400 -0.000 0.000 0.857 35 E CB -0.220 29.483 29.700 0.005 0.000 0.775 35 E HN 0.548 nan 8.360 nan 0.000 0.525 36 I N 1.049 121.623 120.570 0.008 0.000 2.454 36 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 36 I C 2.241 178.366 176.117 0.013 0.000 1.156 36 I CA 0.771 62.080 61.300 0.014 0.000 1.433 36 I CB -0.227 37.781 38.000 0.013 0.000 1.082 36 I HN 0.064 nan 8.210 nan 0.000 0.432 37 E N 0.926 121.129 120.200 0.006 0.000 2.085 37 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 37 E C 2.272 178.876 176.600 0.007 0.000 0.994 37 E CA 1.476 57.879 56.400 0.003 0.000 0.801 37 E CB -0.487 29.212 29.700 -0.002 0.000 0.743 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 G N 0.883 109.689 108.800 0.010 0.000 2.479 38 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 38 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 38 G C 1.622 176.538 174.900 0.026 0.000 1.115 38 G CA 0.660 45.770 45.100 0.016 0.000 0.757 38 G HN 0.221 nan 8.290 nan 0.000 0.560 39 I N 0.327 120.914 120.570 0.029 0.000 2.810 39 I HA 0.152 4.322 4.170 -0.000 0.000 0.262 39 I C 3.002 179.144 176.117 0.040 0.000 1.131 39 I CA 0.628 61.956 61.300 0.047 0.000 1.453 39 I CB -0.189 37.840 38.000 0.049 0.000 1.161 39 I HN 0.105 nan 8.210 nan 0.000 0.444 40 A N 1.067 123.901 122.820 0.022 0.000 2.186 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 40 A C 2.230 179.801 177.584 -0.022 0.000 1.159 40 A CA 1.466 53.506 52.037 0.005 0.000 0.680 40 A CB -0.298 18.703 19.000 0.002 0.000 0.787 40 A HN 0.235 nan 8.150 nan 0.000 0.467 41 K N -0.837 119.557 120.400 -0.010 0.000 2.108 41 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 41 K C 2.223 178.816 176.600 -0.012 0.000 1.036 41 K CA 1.011 57.286 56.287 -0.020 0.000 0.965 41 K CB -0.837 31.661 32.500 -0.003 0.000 0.804 41 K HN 0.341 nan 8.250 nan 0.000 0.454 42 A N 1.803 124.643 122.820 0.033 0.000 2.194 42 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 42 A C 2.097 179.729 177.584 0.081 0.000 1.162 42 A CA 1.920 54.004 52.037 0.079 0.000 0.674 42 A CB -0.482 18.600 19.000 0.135 0.000 0.789 42 A HN 0.341 nan 8.150 nan 0.000 0.470 43 A N -0.177 122.655 122.820 0.020 0.000 1.858 43 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 43 A C 2.473 179.804 177.584 -0.422 0.000 1.320 43 A CA 1.469 53.495 52.037 -0.018 0.000 0.601 43 A CB -1.463 17.516 19.000 -0.035 0.000 0.976 43 A HN 1.248 nan 8.150 nan 0.000 0.470 44 A N -0.196 122.261 122.820 -0.605 0.000 2.067 44 A HA -0.300 4.020 4.320 -0.000 0.000 0.224 44 A C 1.794 179.234 177.584 -0.240 0.000 1.172 44 A CA 2.295 53.983 52.037 -0.581 0.000 0.662 44 A CB -0.789 18.053 19.000 -0.263 0.000 0.814 44 A HN 0.723 nan 8.150 nan 0.000 0.468 45 E N -0.661 119.478 120.200 -0.101 0.000 2.028 45 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 45 E C 2.385 179.029 176.600 0.073 0.000 0.984 45 E CA 0.896 57.298 56.400 0.004 0.000 0.800 45 E CB -0.309 29.404 29.700 0.021 0.000 0.758 45 E HN 0.627 nan 8.360 nan 0.000 0.448 46 A N 1.172 124.076 122.820 0.139 0.000 2.019 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 46 A C 1.609 179.335 177.584 0.237 0.000 1.164 46 A CA 1.526 53.671 52.037 0.180 0.000 0.644 46 A CB -0.660 18.444 19.000 0.174 0.000 0.805 46 A HN 0.209 nan 8.150 nan 0.000 0.449 47 H N -0.446 118.636 119.070 0.021 0.000 2.276 47 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 47 H C 2.439 177.780 175.328 0.021 0.000 1.073 47 H CA 1.029 57.089 56.048 0.020 0.000 1.311 47 H CB -1.134 28.640 29.762 0.021 0.000 1.379 47 H HN 0.402 nan 8.280 nan 0.000 0.494 48 G N 0.398 109.299 108.800 0.170 0.000 2.475 48 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 48 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 48 G C 1.731 176.676 174.900 0.076 0.000 1.125 48 G CA 1.445 46.600 45.100 0.093 0.000 0.755 48 G HN 0.336 nan 8.290 nan 0.000 0.565 49 V N 1.033 120.994 119.914 0.079 0.000 2.591 49 V HA -0.028 4.092 4.120 -0.000 0.000 0.249 49 V C 2.674 178.796 176.094 0.048 0.000 1.053 49 V CA 1.014 63.348 62.300 0.057 0.000 1.068 49 V CB -0.241 31.614 31.823 0.053 0.000 0.689 49 V HN 0.413 nan 8.190 nan 0.000 0.462 50 I N -0.319 120.279 120.570 0.047 0.000 2.493 50 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 50 I C 2.663 178.799 176.117 0.031 0.000 1.160 50 I CA 1.210 62.525 61.300 0.025 0.000 1.445 50 I CB -0.447 37.553 38.000 -0.000 0.000 1.086 50 I HN 0.233 nan 8.210 nan 0.000 0.433 51 R N 0.978 121.507 120.500 0.048 0.000 2.115 51 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 51 R C 1.882 178.227 176.300 0.076 0.000 1.111 51 R CA 1.186 57.325 56.100 0.065 0.000 0.976 51 R CB -0.260 30.080 30.300 0.067 0.000 0.870 51 R HN 0.495 nan 8.270 nan 0.000 0.445 52 N N -0.142 118.592 118.700 0.058 0.000 2.354 52 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 52 N C 1.495 177.025 175.510 0.034 0.000 1.021 52 N CA 0.974 54.057 53.050 0.055 0.000 0.887 52 N CB 0.011 38.523 38.487 0.042 0.000 0.974 52 N HN 0.038 nan 8.380 nan 0.000 0.437 53 S N 0.202 115.911 115.700 0.015 0.000 2.388 53 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 53 S C 2.005 176.569 174.600 -0.060 0.000 1.034 53 S CA 0.778 58.968 58.200 -0.016 0.000 0.963 53 S CB -0.265 62.931 63.200 -0.007 0.000 0.827 53 S HN 0.301 nan 8.310 nan 0.000 0.481 54 T N 0.251 114.782 114.554 -0.039 0.000 2.833 54 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 54 T C -0.325 174.243 174.700 -0.219 0.000 1.054 54 T CA 1.205 63.255 62.100 -0.084 0.000 1.135 54 T CB -0.157 68.716 68.868 0.009 0.000 0.869 54 T HN 0.319 nan 8.240 nan 0.000 0.466 55 Y N 0.053 120.358 120.300 0.008 0.000 2.541 55 Y HA 0.522 5.072 4.550 -0.000 0.000 0.350 55 Y C 0.246 176.151 175.900 0.008 0.000 1.075 55 Y CA -1.151 56.954 58.100 0.008 0.000 1.302 55 Y CB 1.377 39.842 38.460 0.007 0.000 1.094 55 Y HN 0.004 nan 8.280 nan 0.000 0.579 56 G N 2.946 111.787 108.800 0.068 0.000 4.341 56 G HA2 0.102 4.062 3.960 -0.000 0.000 0.252 56 G HA3 0.102 4.062 3.960 -0.000 0.000 0.252 56 G C -0.919 173.989 174.900 0.013 0.000 2.181 56 G CA -0.948 44.193 45.100 0.069 0.000 0.602 56 G HN 0.386 nan 8.290 nan 0.000 0.346 57 R N 1.718 122.245 120.500 0.046 0.000 2.549 57 R HA 0.344 4.684 4.340 -0.000 0.000 0.336 57 R C 1.220 177.521 176.300 0.003 0.000 0.891 57 R CA 1.016 57.119 56.100 0.005 0.000 1.102 57 R CB -0.117 30.244 30.300 0.102 0.000 0.899 57 R HN 1.649 nan 8.270 nan 0.000 0.407 58 A N 2.693 125.499 122.820 -0.024 0.000 6.458 58 A HA -0.271 4.049 4.320 -0.000 0.000 0.279 58 A C 0.043 177.625 177.584 -0.004 0.000 2.024 58 A CA 1.397 53.426 52.037 -0.014 0.000 0.770 58 A CB -0.510 18.487 19.000 -0.005 0.000 1.107 58 A HN 0.893 nan 8.150 nan 0.000 0.396 59 Q N -3.327 116.472 119.800 -0.001 0.000 3.025 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.333 59 Q C -0.639 175.362 176.000 0.002 0.000 0.808 59 Q CA 0.129 55.933 55.803 0.002 0.000 0.927 59 Q CB 0.282 29.020 28.738 0.000 0.000 1.413 59 Q HN 2.372 nan 8.270 nan 0.000 0.486 60 A N 0.998 123.820 122.820 0.003 0.000 2.610 60 A HA 0.370 4.690 4.320 -0.000 0.000 0.291 60 A C -0.044 177.544 177.584 0.006 0.000 1.116 60 A CA 0.872 52.912 52.037 0.005 0.000 0.963 60 A CB 0.336 19.339 19.000 0.005 0.000 1.220 60 A HN 0.562 nan 8.150 nan 0.000 0.530 61 E N 0.303 120.506 120.200 0.004 0.000 9.129 61 E HA -0.214 4.136 4.350 -0.000 0.000 0.468 61 E C -0.948 175.654 176.600 0.003 0.000 1.365 61 E CA 1.194 57.597 56.400 0.004 0.000 2.372 61 E CB -0.509 29.198 29.700 0.012 0.000 1.025 61 E HN 0.474 nan 8.360 nan 0.000 0.292 62 K N 0.616 121.015 120.400 -0.001 0.000 1.032 62 K HA -0.005 4.315 4.320 -0.000 0.000 1.058 62 K C -1.079 175.513 176.600 -0.012 0.000 0.527 62 K CA 0.743 57.028 56.287 -0.003 0.000 0.772 62 K CB -0.838 31.662 32.500 0.000 0.000 3.528 62 K HN 0.579 nan 8.250 nan 0.000 0.104 63 S N 3.413 119.100 115.700 -0.022 0.000 4.588 63 S HA -0.154 4.316 4.470 -0.000 0.000 0.498 63 S C -1.629 172.954 174.600 -0.028 0.000 0.720 63 S CA 0.194 58.374 58.200 -0.033 0.000 1.257 63 S CB -0.531 62.646 63.200 -0.039 0.000 1.968 63 S HN 0.329 nan 8.310 nan 0.000 0.362 64 P HA 0.111 nan 4.420 nan 0.000 0.265 64 P C 0.477 177.764 177.300 -0.022 0.000 1.222 64 P CA -0.052 63.035 63.100 -0.023 0.000 0.767 64 P CB 0.647 32.333 31.700 -0.024 0.000 0.801 65 E N 2.021 122.212 120.200 -0.014 0.000 2.106 65 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 65 E C 1.836 178.432 176.600 -0.007 0.000 0.984 65 E CA 1.043 57.436 56.400 -0.011 0.000 0.806 65 E CB 0.032 29.728 29.700 -0.007 0.000 0.750 65 E HN 0.581 nan 8.360 nan 0.000 0.458 66 Q N 0.138 119.936 119.800 -0.002 0.000 2.224 66 Q HA -0.088 4.252 4.340 -0.000 0.000 0.203 66 Q C 2.210 178.213 176.000 0.005 0.000 0.970 66 Q CA 0.650 56.456 55.803 0.004 0.000 0.865 66 Q CB 0.146 28.889 28.738 0.009 0.000 0.922 66 Q HN 0.353 nan 8.270 nan 0.000 0.445 67 L N 0.384 121.605 121.223 -0.004 0.000 2.072 67 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 67 L C 2.439 179.302 176.870 -0.012 0.000 1.079 67 L CA 0.934 55.770 54.840 -0.007 0.000 0.752 67 L CB -0.805 41.239 42.059 -0.025 0.000 0.906 67 L HN 0.323 nan 8.230 nan 0.000 0.436 68 L N -1.584 119.627 121.223 -0.021 0.000 2.275 68 L HA 0.091 4.431 4.340 -0.000 0.000 0.215 68 L C 2.282 179.153 176.870 0.002 0.000 1.119 68 L CA 1.677 56.505 54.840 -0.020 0.000 0.790 68 L CB -1.324 40.718 42.059 -0.029 0.000 0.919 68 L HN 0.036 nan 8.230 nan 0.000 0.443 69 G N 0.011 108.814 108.800 0.006 0.000 2.432 69 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 69 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 69 G C 1.377 176.296 174.900 0.031 0.000 1.135 69 G CA 1.010 46.120 45.100 0.015 0.000 0.767 69 G HN 0.293 nan 8.290 nan 0.000 0.550 70 V N 0.834 120.769 119.914 0.035 0.000 2.331 70 V HA 0.001 4.121 4.120 -0.000 0.000 0.242 70 V C 2.853 178.999 176.094 0.086 0.000 1.034 70 V CA 1.070 63.405 62.300 0.058 0.000 1.027 70 V CB -0.370 31.481 31.823 0.047 0.000 0.667 70 V HN 0.316 nan 8.190 nan 0.000 0.457 71 L N -0.370 120.889 121.223 0.060 0.000 2.127 71 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 71 L C 2.686 179.630 176.870 0.125 0.000 1.089 71 L CA 1.380 56.272 54.840 0.087 0.000 0.757 71 L CB -0.738 41.342 42.059 0.035 0.000 0.899 71 L HN 0.365 nan 8.230 nan 0.000 0.434 72 Q N 0.299 120.143 119.800 0.073 0.000 2.119 72 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 72 Q C 2.343 178.386 176.000 0.071 0.000 0.972 72 Q CA 1.414 57.251 55.803 0.056 0.000 0.847 72 Q CB -0.047 28.706 28.738 0.024 0.000 0.903 72 Q HN 0.447 nan 8.270 nan 0.000 0.433 73 R N -1.037 119.515 120.500 0.087 0.000 2.115 73 R HA -0.129 4.211 4.340 -0.000 0.000 0.226 73 R C 2.063 178.441 176.300 0.128 0.000 1.100 73 R CA 1.058 57.210 56.100 0.087 0.000 0.980 73 R CB -0.118 30.231 30.300 0.081 0.000 0.875 73 R HN 0.266 nan 8.270 nan 0.000 0.445 74 Y N 0.955 121.276 120.300 0.036 0.000 2.153 74 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 74 Y C 2.397 178.327 175.900 0.049 0.000 1.119 74 Y CA 1.388 59.516 58.100 0.047 0.000 1.116 74 Y CB -0.140 38.352 38.460 0.053 0.000 1.004 74 Y HN -0.056 nan 8.280 nan 0.000 0.501 75 Q N -0.012 119.941 119.800 0.255 0.000 2.234 75 Q HA -0.266 4.074 4.340 -0.000 0.000 0.206 75 Q C 1.580 177.594 176.000 0.024 0.000 0.980 75 Q CA 1.944 57.818 55.803 0.119 0.000 0.869 75 Q CB -0.232 28.593 28.738 0.145 0.000 0.912 75 Q HN 0.602 nan 8.270 nan 0.000 0.436 76 D N -0.424 119.992 120.400 0.027 0.000 2.117 76 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 76 D C 1.716 178.036 176.300 0.033 0.000 0.982 76 D CA 0.738 54.743 54.000 0.007 0.000 0.828 76 D CB -0.024 40.781 40.800 0.008 0.000 0.967 76 D HN 0.217 nan 8.370 nan 0.000 0.464 77 L N 0.062 121.271 121.223 -0.024 0.000 2.056 77 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 77 L C 2.250 179.082 176.870 -0.064 0.000 1.078 77 L CA 1.418 56.234 54.840 -0.041 0.000 0.749 77 L CB -0.713 41.293 42.059 -0.088 0.000 0.901 77 L HN 0.230 nan 8.230 nan 0.000 0.433 78 C N -0.405 118.787 119.300 -0.180 0.000 2.401 78 C HA -0.256 4.204 4.460 -0.000 0.000 0.276 78 C C 2.767 177.756 174.990 -0.002 0.000 1.233 78 C CA 1.161 60.093 59.018 -0.143 0.000 1.753 78 C CB -1.505 26.118 27.740 -0.196 0.000 2.029 78 C HN 0.708 nan 8.230 nan 0.000 0.478 79 H N 1.751 120.790 119.070 -0.052 0.000 2.265 79 H HA -0.134 4.422 4.556 0.000 0.000 0.295 79 H C 1.937 177.297 175.328 0.053 0.000 1.084 79 H CA 2.270 58.319 56.048 0.001 0.000 1.261 79 H CB -0.645 29.112 29.762 -0.008 0.000 1.360 79 H HN 0.482 nan 8.280 nan 0.000 0.487 80 N N 0.639 119.406 118.700 0.111 0.000 2.000 80 N HA -0.162 4.578 4.740 -0.000 0.000 0.198 80 N C 2.338 177.835 175.510 -0.021 0.000 1.057 80 N CA 1.701 54.784 53.050 0.056 0.000 0.858 80 N CB -0.804 37.762 38.487 0.132 0.000 1.057 80 N HN 0.197 nan 8.380 nan 0.000 0.423 81 V N 1.254 121.173 119.914 0.008 0.000 2.250 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 81 V C 2.189 178.255 176.094 -0.047 0.000 1.065 81 V CA 2.009 64.305 62.300 -0.007 0.000 1.039 81 V CB -0.895 30.928 31.823 -0.001 0.000 0.647 81 V HN 0.332 nan 8.190 nan 0.000 0.446 82 Y N 0.087 120.299 120.300 -0.147 0.000 2.165 82 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 82 Y C 2.554 178.327 175.900 -0.211 0.000 1.155 82 Y CA 2.008 60.011 58.100 -0.161 0.000 1.164 82 Y CB -0.544 37.831 38.460 -0.142 0.000 0.978 82 Y HN 0.288 nan 8.280 nan 0.000 0.513 83 C N 0.346 119.556 119.300 -0.150 0.000 2.446 83 C HA -0.188 4.272 4.460 -0.000 0.000 0.277 83 C C 2.566 177.324 174.990 -0.387 0.000 1.275 83 C CA 1.368 60.240 59.018 -0.243 0.000 1.727 83 C CB -1.154 26.464 27.740 -0.202 0.000 2.010 83 C HN 0.624 nan 8.230 nan 0.000 0.486 84 Q N 0.777 120.368 119.800 -0.348 0.000 2.170 84 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 84 Q C 2.435 177.947 176.000 -0.812 0.000 0.976 84 Q CA 1.684 57.110 55.803 -0.628 0.000 0.858 84 Q CB -0.272 28.430 28.738 -0.059 0.000 0.907 84 Q HN 0.760 nan 8.270 nan 0.000 0.433 85 A N 1.107 123.619 122.820 -0.514 0.000 1.872 85 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 85 A C 1.901 179.175 177.584 -0.517 0.000 1.187 85 A CA 0.938 52.699 52.037 -0.460 0.000 0.614 85 A CB -0.243 18.555 19.000 -0.337 0.000 0.826 85 A HN 0.126 nan 8.150 nan 0.000 0.442 86 E N -0.028 119.823 120.200 -0.583 0.000 2.333 86 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 86 E C 1.833 178.186 176.600 -0.412 0.000 1.010 86 E CA 1.519 57.621 56.400 -0.497 0.000 0.841 86 E CB -0.450 28.931 29.700 -0.532 0.000 0.757 86 E HN 0.641 nan 8.360 nan 0.000 0.508 87 T N 0.537 114.750 114.554 -0.567 0.000 2.894 87 T HA 0.071 4.421 4.350 -0.000 0.000 0.258 87 T C 2.084 176.506 174.700 -0.463 0.000 1.043 87 T CA 0.333 62.106 62.100 -0.546 0.000 1.141 87 T CB 0.050 68.370 68.868 -0.913 0.000 0.873 87 T HN 0.127 nan 8.240 nan 0.000 0.449 88 I N 1.048 121.268 120.570 -0.583 0.000 2.252 88 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 88 I C 2.823 178.844 176.117 -0.160 0.000 1.102 88 I CA 1.102 62.208 61.300 -0.323 0.000 1.385 88 I CB -0.400 37.416 38.000 -0.305 0.000 1.064 88 I HN 0.127 nan 8.210 nan 0.000 0.414 89 R N 1.135 121.514 120.500 -0.203 0.000 2.083 89 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 89 R C 2.346 178.586 176.300 -0.100 0.000 1.137 89 R CA 2.427 58.443 56.100 -0.140 0.000 0.951 89 R CB -0.411 29.782 30.300 -0.179 0.000 0.851 89 R HN 0.403 nan 8.270 nan 0.000 0.434 90 T N -0.316 114.167 114.554 -0.119 0.000 2.720 90 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 90 T C 1.993 176.688 174.700 -0.008 0.000 1.037 90 T CA 1.462 63.526 62.100 -0.060 0.000 1.144 90 T CB -0.592 68.242 68.868 -0.058 0.000 0.864 90 T HN 0.064 nan 8.240 nan 0.000 0.444 91 V N 1.426 121.341 119.914 0.002 0.000 2.392 91 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 91 V C 2.482 178.623 176.094 0.077 0.000 1.059 91 V CA 1.427 63.767 62.300 0.067 0.000 1.051 91 V CB -0.680 31.211 31.823 0.113 0.000 0.658 91 V HN 0.517 nan 8.190 nan 0.000 0.455 92 I N 0.168 120.768 120.570 0.052 0.000 2.296 92 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 92 I C 2.660 178.792 176.117 0.024 0.000 1.087 92 I CA 1.164 62.494 61.300 0.050 0.000 1.393 92 I CB -0.709 37.314 38.000 0.038 0.000 1.093 92 I HN 0.243 nan 8.210 nan 0.000 0.421 93 A N 1.224 124.041 122.820 -0.005 0.000 2.084 93 A HA -0.183 4.137 4.320 -0.000 0.000 0.221 93 A C 2.073 179.663 177.584 0.010 0.000 1.161 93 A CA 1.442 53.470 52.037 -0.016 0.000 0.653 93 A CB -0.655 18.325 19.000 -0.034 0.000 0.802 93 A HN 0.380 nan 8.150 nan 0.000 0.457 94 I N -1.479 119.110 120.570 0.032 0.000 2.928 94 I HA 0.000 4.170 4.170 -0.000 0.000 0.266 94 I C 1.740 177.891 176.117 0.058 0.000 1.234 94 I CA 1.011 62.343 61.300 0.052 0.000 1.483 94 I CB -0.868 37.181 38.000 0.082 0.000 1.097 94 I HN 0.160 nan 8.210 nan 0.000 0.455 95 R N -0.061 120.472 120.500 0.056 0.000 2.468 95 R HA 0.339 4.679 4.340 -0.000 0.000 0.280 95 R C 0.346 176.679 176.300 0.055 0.000 0.963 95 R CA -0.059 56.077 56.100 0.059 0.000 1.083 95 R CB -0.002 30.339 30.300 0.069 0.000 1.200 95 R HN 0.149 nan 8.270 nan 0.000 0.541 96 I N 3.890 124.491 120.570 0.052 0.000 2.421 96 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 96 I C -1.456 174.702 176.117 0.067 0.000 1.089 96 I CA -1.580 59.761 61.300 0.069 0.000 1.354 96 I CB 0.464 38.506 38.000 0.070 0.000 1.413 96 I HN -0.015 nan 8.210 nan 0.000 0.513 97 P HA -0.026 nan 4.420 nan 0.000 0.272 97 P C -0.246 177.094 177.300 0.067 0.000 1.254 97 P CA -0.441 62.692 63.100 0.055 0.000 0.795 97 P CB 0.543 32.268 31.700 0.042 0.000 1.022 98 E N 0.302 120.533 120.200 0.052 0.000 2.480 98 E HA -0.124 4.226 4.350 -0.000 0.000 0.258 98 E C -0.113 176.530 176.600 0.072 0.000 0.984 98 E CA -0.081 56.355 56.400 0.060 0.000 0.930 98 E CB -0.053 29.668 29.700 0.035 0.000 0.936 98 E HN 0.407 nan 8.360 nan 0.000 0.466 99 H N 5.024 124.103 119.070 0.014 0.000 2.929 99 H HA 0.118 4.674 4.556 -0.000 0.000 0.317 99 H C -0.406 174.922 175.328 0.001 0.000 1.031 99 H CA 0.856 56.909 56.048 0.009 0.000 1.466 99 H CB 0.349 30.117 29.762 0.011 0.000 1.482 99 H HN 0.590 nan 8.280 nan 0.000 0.561 100 K N 2.334 122.368 120.400 -0.610 0.000 2.670 100 K HA 0.247 4.567 4.320 -0.000 0.000 0.289 100 K C -0.790 175.575 176.600 -0.393 0.000 1.045 100 K CA -1.005 54.995 56.287 -0.477 0.000 0.834 100 K CB 0.668 33.050 32.500 -0.197 0.000 1.531 100 K HN 0.343 nan 8.250 nan 0.000 0.376 101 E N 0.485 120.547 120.200 -0.230 0.000 2.405 101 E HA 0.211 4.561 4.350 -0.000 0.000 0.214 101 E C -1.225 175.315 176.600 -0.100 0.000 1.101 101 E CA -0.007 56.304 56.400 -0.149 0.000 1.254 101 E CB 0.500 30.137 29.700 -0.106 0.000 1.240 101 E HN 0.370 nan 8.360 nan 0.000 0.439 102 E N -0.999 119.142 120.200 -0.097 0.000 2.458 102 E HA 0.237 4.587 4.350 -0.000 0.000 0.278 102 E C -0.620 175.943 176.600 -0.061 0.000 1.004 102 E CA -0.900 55.458 56.400 -0.070 0.000 0.823 102 E CB 1.129 30.791 29.700 -0.063 0.000 1.396 102 E HN -0.102 nan 8.360 nan 0.000 0.463 103 D N 0.170 120.540 120.400 -0.050 0.000 3.044 103 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 103 D C 0.367 176.644 176.300 -0.039 0.000 1.191 103 D CA 0.672 54.647 54.000 -0.042 0.000 0.881 103 D CB -0.626 40.154 40.800 -0.034 0.000 1.115 103 D HN 0.315 nan 8.370 nan 0.000 0.408 104 N N -0.152 118.520 118.700 -0.047 0.000 2.627 104 N HA -0.018 4.722 4.740 -0.000 0.000 0.196 104 N C 1.500 176.987 175.510 -0.038 0.000 1.268 104 N CA 0.328 53.350 53.050 -0.046 0.000 0.904 104 N CB 0.063 38.512 38.487 -0.062 0.000 1.016 104 N HN 0.486 nan 8.380 nan 0.000 0.448 105 L N -0.556 120.647 121.223 -0.034 0.000 2.023 105 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 105 L C 2.499 179.355 176.870 -0.024 0.000 1.073 105 L CA 1.302 56.123 54.840 -0.031 0.000 0.745 105 L CB -0.877 41.161 42.059 -0.035 0.000 0.900 105 L HN 0.158 nan 8.230 nan 0.000 0.435 106 G N 0.142 108.927 108.800 -0.024 0.000 2.433 106 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 106 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 106 G C 1.597 176.505 174.900 0.013 0.000 1.186 106 G CA 1.027 46.117 45.100 -0.017 0.000 0.779 106 G HN 0.186 nan 8.290 nan 0.000 0.543 107 V N 1.912 121.838 119.914 0.021 0.000 2.324 107 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 107 V C 3.333 179.480 176.094 0.089 0.000 1.060 107 V CA 2.115 64.454 62.300 0.065 0.000 1.042 107 V CB -1.302 30.541 31.823 0.033 0.000 0.650 107 V HN 0.489 nan 8.190 nan 0.000 0.450 108 A N 0.108 122.937 122.820 0.014 0.000 1.892 108 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 108 A C 2.437 180.063 177.584 0.070 0.000 1.188 108 A CA 2.429 54.472 52.037 0.009 0.000 0.631 108 A CB -0.912 18.079 19.000 -0.015 0.000 0.822 108 A HN 0.348 nan 8.150 nan 0.000 0.447 109 V N 0.138 120.082 119.914 0.049 0.000 2.252 109 V HA -0.403 3.717 4.120 -0.000 0.000 0.249 109 V C 2.695 178.837 176.094 0.081 0.000 1.056 109 V CA 2.491 64.820 62.300 0.048 0.000 1.022 109 V CB -1.135 30.696 31.823 0.013 0.000 0.641 109 V HN 0.688 nan 8.190 nan 0.000 0.445 110 Q N -0.852 119.007 119.800 0.098 0.000 2.062 110 Q HA -0.300 4.040 4.340 -0.000 0.000 0.209 110 Q C 2.216 178.272 176.000 0.093 0.000 0.996 110 Q CA 2.409 58.270 55.803 0.097 0.000 0.859 110 Q CB -0.403 28.401 28.738 0.111 0.000 0.920 110 Q HN 0.726 nan 8.270 nan 0.000 0.415 111 H N 0.126 119.210 119.070 0.024 0.000 2.319 111 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 111 H C 2.040 177.382 175.328 0.023 0.000 1.092 111 H CA 1.598 57.659 56.048 0.022 0.000 1.302 111 H CB -0.407 29.368 29.762 0.020 0.000 1.373 111 H HN 0.379 nan 8.280 nan 0.000 0.497 112 A N 0.203 123.112 122.820 0.149 0.000 1.883 112 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 112 A C 2.630 180.255 177.584 0.068 0.000 1.186 112 A CA 2.038 54.129 52.037 0.090 0.000 0.624 112 A CB -0.956 18.087 19.000 0.071 0.000 0.822 112 A HN 0.259 nan 8.150 nan 0.000 0.444 113 V N -0.063 119.892 119.914 0.068 0.000 2.407 113 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 113 V C 2.531 178.649 176.094 0.041 0.000 1.055 113 V CA 1.806 64.145 62.300 0.066 0.000 1.049 113 V CB -0.793 31.081 31.823 0.087 0.000 0.662 113 V HN 0.553 nan 8.190 nan 0.000 0.455 114 L N -0.522 120.709 121.223 0.013 0.000 2.046 114 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 114 L C 2.615 179.476 176.870 -0.015 0.000 1.077 114 L CA 1.737 56.559 54.840 -0.028 0.000 0.747 114 L CB -0.471 41.529 42.059 -0.099 0.000 0.896 114 L HN 0.280 nan 8.230 nan 0.000 0.432 115 K N -0.181 120.224 120.400 0.009 0.000 2.097 115 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 115 K C 2.037 178.651 176.600 0.025 0.000 1.049 115 K CA 1.310 57.609 56.287 0.020 0.000 0.933 115 K CB -0.095 32.429 32.500 0.040 0.000 0.717 115 K HN 0.281 nan 8.250 nan 0.000 0.442 116 I N 0.575 121.165 120.570 0.032 0.000 2.286 116 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 116 I C 1.874 178.007 176.117 0.027 0.000 1.104 116 I CA 1.155 62.478 61.300 0.038 0.000 1.397 116 I CB 0.090 38.120 38.000 0.050 0.000 1.072 116 I HN 0.148 nan 8.210 nan 0.000 0.417 117 I N 1.109 121.687 120.570 0.013 0.000 2.163 117 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 117 I C 2.235 178.339 176.117 -0.022 0.000 1.085 117 I CA 1.935 63.226 61.300 -0.015 0.000 1.347 117 I CB -0.600 37.376 38.000 -0.041 0.000 1.044 117 I HN 0.358 nan 8.210 nan 0.000 0.408 118 D N 1.141 121.529 120.400 -0.020 0.000 2.154 118 D HA -0.282 4.358 4.640 -0.000 0.000 0.190 118 D C 2.013 178.320 176.300 0.011 0.000 1.003 118 D CA 1.944 55.937 54.000 -0.012 0.000 0.849 118 D CB -0.076 40.720 40.800 -0.006 0.000 0.942 118 D HN 0.333 nan 8.370 nan 0.000 0.446 119 E N -0.290 119.922 120.200 0.021 0.000 2.070 119 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 119 E C 2.420 179.043 176.600 0.039 0.000 1.004 119 E CA 0.678 57.097 56.400 0.033 0.000 0.805 119 E CB -0.285 29.442 29.700 0.045 0.000 0.744 119 E HN 0.371 nan 8.360 nan 0.000 0.451 120 L N 1.074 122.320 121.223 0.038 0.000 2.013 120 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 120 L C 2.352 179.252 176.870 0.050 0.000 1.073 120 L CA 1.610 56.475 54.840 0.042 0.000 0.753 120 L CB -0.305 41.767 42.059 0.021 0.000 0.890 120 L HN 0.227 nan 8.230 nan 0.000 0.432 121 E N -0.177 120.052 120.200 0.049 0.000 2.118 121 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 121 E C 2.156 178.835 176.600 0.132 0.000 0.992 121 E CA 1.420 57.901 56.400 0.134 0.000 0.804 121 E CB -0.137 29.627 29.700 0.107 0.000 0.741 121 E HN 0.573 nan 8.360 nan 0.000 0.458 122 I N 1.316 121.930 120.570 0.073 0.000 2.286 122 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 122 I C 2.267 178.398 176.117 0.024 0.000 1.115 122 I CA 0.919 62.245 61.300 0.044 0.000 1.392 122 I CB -0.274 37.742 38.000 0.027 0.000 1.065 122 I HN 0.008 nan 8.210 nan 0.000 0.418 123 K N 0.563 120.976 120.400 0.021 0.000 2.057 123 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 123 K C 1.993 178.605 176.600 0.020 0.000 1.049 123 K CA 2.031 58.318 56.287 -0.001 0.000 0.931 123 K CB -0.925 31.575 32.500 -0.001 0.000 0.714 123 K HN 0.463 nan 8.250 nan 0.000 0.440 124 T N -1.135 113.440 114.554 0.035 0.000 3.160 124 T HA 0.088 4.438 4.350 -0.000 0.000 0.257 124 T C 1.560 176.258 174.700 -0.003 0.000 1.147 124 T CA 0.372 62.482 62.100 0.018 0.000 1.064 124 T CB -0.137 68.751 68.868 0.032 0.000 0.949 124 T HN 0.073 nan 8.240 nan 0.000 0.526 125 L N -0.596 120.627 121.223 -0.000 0.000 2.858 125 L HA 0.451 4.791 4.340 -0.000 0.000 0.251 125 L C 2.404 179.273 176.870 -0.001 0.000 1.149 125 L CA 0.168 54.993 54.840 -0.025 0.000 0.955 125 L CB 0.225 42.252 42.059 -0.055 0.000 1.289 125 L HN 0.400 nan 8.230 nan 0.000 0.542 126 G N -1.079 107.729 108.800 0.013 0.000 2.838 126 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.210 126 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.210 126 G C 1.165 176.086 174.900 0.035 0.000 1.153 126 G CA 0.468 45.575 45.100 0.011 0.000 0.778 126 G HN 0.261 nan 8.290 nan 0.000 0.539 127 S N -0.891 114.860 115.700 0.085 0.000 2.679 127 S HA 0.161 4.631 4.470 -0.000 0.000 0.258 127 S C 1.819 176.586 174.600 0.277 0.000 1.068 127 S CA 0.213 58.512 58.200 0.165 0.000 1.115 127 S CB 0.844 64.177 63.200 0.222 0.000 1.078 127 S HN 0.339 nan 8.310 nan 0.000 0.603 128 G N 1.116 110.013 108.800 0.162 0.000 3.234 128 G HA2 0.102 4.062 3.960 -0.000 0.000 0.221 128 G HA3 0.102 4.062 3.960 -0.000 0.000 0.221 128 G C 0.629 175.580 174.900 0.085 0.000 1.229 128 G CA 0.276 45.441 45.100 0.110 0.000 0.909 128 G HN 0.241 nan 8.290 nan 0.000 0.510 129 E N -0.581 119.682 120.200 0.105 0.000 2.679 129 E HA 0.056 4.406 4.350 -0.000 0.000 0.221 129 E C 1.496 178.150 176.600 0.090 0.000 0.928 129 E CA -0.110 56.332 56.400 0.070 0.000 1.296 129 E CB 0.264 29.985 29.700 0.036 0.000 1.235 129 E HN 0.324 nan 8.360 nan 0.000 0.622 130 K N 0.791 121.272 120.400 0.134 0.000 2.589 130 K HA -0.021 4.299 4.320 -0.000 0.000 0.195 130 K C 1.814 178.491 176.600 0.129 0.000 1.040 130 K CA 0.640 57.031 56.287 0.173 0.000 0.950 130 K CB 0.093 32.710 32.500 0.195 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.156 115.588 115.700 0.073 0.000 2.371 131 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 131 S C 1.936 176.519 174.600 -0.028 0.000 1.040 131 S CA 0.765 58.971 58.200 0.011 0.000 0.958 131 S CB -0.008 63.210 63.200 0.029 0.000 0.860 131 S HN 0.471 nan 8.310 nan 0.000 0.487 132 G N 0.104 108.902 108.800 -0.004 0.000 2.708 132 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.210 132 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.210 132 G C 1.218 176.106 174.900 -0.021 0.000 1.141 132 G CA 0.995 46.084 45.100 -0.019 0.000 0.788 132 G HN 0.548 nan 8.290 nan 0.000 0.531 133 S N -1.240 114.457 115.700 -0.005 0.000 2.593 133 S HA 0.234 4.704 4.470 -0.000 0.000 0.235 133 S C 2.267 176.827 174.600 -0.067 0.000 1.059 133 S CA 1.067 59.284 58.200 0.028 0.000 0.953 133 S CB -0.103 63.171 63.200 0.123 0.000 0.897 133 S HN 0.302 nan 8.310 nan 0.000 0.507 134 G N 0.811 109.483 108.800 -0.213 0.000 2.408 134 G HA2 0.083 4.043 3.960 -0.000 0.000 0.217 134 G HA3 0.083 4.043 3.960 -0.000 0.000 0.217 134 G C 1.136 175.660 174.900 -0.627 0.000 1.150 134 G CA 0.857 45.495 45.100 -0.770 0.000 0.776 134 G HN 0.597 nan 8.290 nan 0.000 0.542 135 G N -0.296 108.317 108.800 -0.311 0.000 3.393 135 G HA2 0.428 4.388 3.960 -0.000 0.000 0.255 135 G HA3 0.428 4.388 3.960 -0.000 0.000 0.255 135 G C 1.283 176.083 174.900 -0.167 0.000 1.097 135 G CA 0.990 45.954 45.100 -0.227 0.000 0.780 135 G HN 0.511 nan 8.290 nan 0.000 0.540 136 A N 1.599 124.332 122.820 -0.145 0.000 2.030 136 A HA 0.253 4.573 4.320 -0.000 0.000 0.215 136 A C 0.562 178.106 177.584 -0.067 0.000 1.164 136 A CA 1.013 53.000 52.037 -0.084 0.000 0.697 136 A CB -0.046 18.932 19.000 -0.037 0.000 0.827 136 A HN 0.326 nan 8.150 nan 0.000 0.457 137 P HA 0.058 nan 4.420 nan 0.000 0.252 137 P C 0.842 178.113 177.300 -0.048 0.000 1.211 137 P CA 0.998 64.086 63.100 -0.020 0.000 0.824 137 P CB 0.361 32.095 31.700 0.057 0.000 1.077 138 T N 0.701 115.198 114.554 -0.096 0.000 2.985 138 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 138 T C -0.664 173.971 174.700 -0.109 0.000 1.076 138 T CA 0.944 62.988 62.100 -0.093 0.000 1.135 138 T CB -1.721 67.074 68.868 -0.122 0.000 0.890 138 T HN 0.292 nan 8.240 nan 0.000 0.480 139 P HA 0.123 nan 4.420 nan 0.000 0.225 139 P C 1.321 178.446 177.300 -0.293 0.000 1.156 139 P CA 0.753 63.687 63.100 -0.276 0.000 0.787 139 P CB -0.137 31.395 31.700 -0.280 0.000 0.802 140 I N -0.646 119.842 120.570 -0.136 0.000 2.584 140 I HA 0.024 4.194 4.170 -0.000 0.000 0.255 140 I C 2.643 178.771 176.117 0.018 0.000 1.145 140 I CA 1.265 62.539 61.300 -0.043 0.000 1.462 140 I CB -0.998 36.989 38.000 -0.021 0.000 1.102 140 I HN -0.059 nan 8.210 nan 0.000 0.433 141 G N 0.820 109.618 108.800 -0.004 0.000 2.408 141 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.215 141 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.215 141 G C 1.705 176.629 174.900 0.040 0.000 1.156 141 G CA 0.209 45.319 45.100 0.018 0.000 0.793 141 G HN 0.182 nan 8.290 nan 0.000 0.535 142 M N -0.645 118.975 119.600 0.034 0.000 2.419 142 M HA 0.229 4.709 4.480 -0.000 0.000 0.264 142 M C 0.950 177.380 176.300 0.217 0.000 1.082 142 M CA 0.267 55.614 55.300 0.077 0.000 1.119 142 M CB 0.038 32.659 32.600 0.036 0.000 1.398 142 M HN 0.181 nan 8.290 nan 0.000 0.453 143 Y N 0.061 120.353 120.300 -0.013 0.000 2.314 143 Y HA 0.308 4.858 4.550 0.000 0.000 0.359 143 Y C 1.348 177.243 175.900 -0.008 0.000 1.360 143 Y CA -0.558 57.535 58.100 -0.010 0.000 1.697 143 Y CB 0.523 38.977 38.460 -0.009 0.000 1.630 143 Y HN 0.184 nan 8.280 nan 0.000 0.583 144 A N 0.462 123.347 122.820 0.109 0.000 2.832 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.280 144 A C 1.189 178.786 177.584 0.023 0.000 1.464 144 A CA 1.027 53.088 52.037 0.040 0.000 0.804 144 A CB -2.584 16.451 19.000 0.059 0.000 1.020 144 A HN 0.812 nan 8.150 nan 0.000 0.563 145 L N -2.812 118.411 121.223 0.000 0.000 2.349 145 L HA 0.085 4.425 4.340 -0.000 0.000 0.220 145 L C 1.185 178.045 176.870 -0.016 0.000 1.130 145 L CA 1.829 56.668 54.840 -0.001 0.000 0.791 145 L CB -0.138 41.903 42.059 -0.029 0.000 0.918 145 L HN 0.444 nan 8.230 nan 0.000 0.444 146 R N 1.543 122.026 120.500 -0.028 0.000 2.287 146 R HA 0.146 4.486 4.340 -0.000 0.000 0.327 146 R C 0.353 176.646 176.300 -0.012 0.000 1.109 146 R CA -0.416 55.669 56.100 -0.025 0.000 1.013 146 R CB 0.371 30.649 30.300 -0.037 0.000 1.126 146 R HN 0.375 nan 8.270 nan 0.000 0.503 177 P HA -0.046 nan 4.420 nan 0.000 0.234 177 P C 1.433 178.732 177.300 -0.002 0.000 1.167 177 P CA 1.143 64.243 63.100 -0.000 0.000 0.763 177 P CB -0.096 31.604 31.700 0.000 0.000 0.835 178 S N -0.818 114.880 115.700 -0.002 0.000 2.461 178 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 178 S C 1.950 176.549 174.600 -0.002 0.000 1.005 178 S CA 0.051 58.249 58.200 -0.003 0.000 0.942 178 S CB -1.389 61.810 63.200 -0.002 0.000 0.776 178 S HN 0.093 nan 8.310 nan 0.000 0.514 179 L N 0.439 121.663 121.223 0.002 0.000 2.109 179 L HA 0.120 4.460 4.340 -0.000 0.000 0.207 179 L C 2.384 179.256 176.870 0.003 0.000 1.086 179 L CA 1.051 55.895 54.840 0.005 0.000 0.760 179 L CB -0.298 41.767 42.059 0.009 0.000 0.910 179 L HN 0.421 nan 8.230 nan 0.000 0.437 180 L N -0.345 120.878 121.223 -0.000 0.000 2.046 180 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 180 L C 2.153 179.017 176.870 -0.011 0.000 1.077 180 L CA 1.805 56.643 54.840 -0.003 0.000 0.747 180 L CB -0.341 41.715 42.059 -0.005 0.000 0.896 180 L HN 0.195 nan 8.230 nan 0.000 0.432 181 L N -0.591 120.624 121.223 -0.014 0.000 2.217 181 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 181 L C 2.495 179.354 176.870 -0.018 0.000 1.107 181 L CA 1.274 56.100 54.840 -0.024 0.000 0.783 181 L CB -0.650 41.393 42.059 -0.027 0.000 0.919 181 L HN 0.427 nan 8.230 nan 0.000 0.442 182 E N 0.628 120.823 120.200 -0.007 0.000 2.268 182 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 182 E C 2.294 178.898 176.600 0.007 0.000 0.995 182 E CA 0.534 56.935 56.400 0.002 0.000 0.836 182 E CB 0.149 29.854 29.700 0.008 0.000 0.763 182 E HN 0.484 nan 8.360 nan 0.000 0.491 183 L N 0.169 121.392 121.223 0.001 0.000 2.209 183 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 183 L C 2.716 179.582 176.870 -0.006 0.000 1.094 183 L CA 0.531 55.371 54.840 -0.001 0.000 0.790 183 L CB -0.136 41.921 42.059 -0.003 0.000 0.932 183 L HN 0.092 nan 8.230 nan 0.000 0.447 184 R N -0.679 119.810 120.500 -0.017 0.000 2.096 184 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 184 R C 2.229 178.518 176.300 -0.019 0.000 1.127 184 R CA 1.274 57.356 56.100 -0.031 0.000 0.968 184 R CB 0.066 30.331 30.300 -0.058 0.000 0.861 184 R HN 0.347 nan 8.270 nan 0.000 0.440 185 Q N 0.335 120.129 119.800 -0.009 0.000 2.049 185 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 185 Q C 2.062 178.090 176.000 0.047 0.000 0.971 185 Q CA 0.834 56.640 55.803 0.005 0.000 0.833 185 Q CB -0.053 28.684 28.738 -0.002 0.000 0.896 185 Q HN 0.349 nan 8.270 nan 0.000 0.434 186 I N 1.944 122.554 120.570 0.067 0.000 2.800 186 I HA -0.226 3.944 4.170 -0.000 0.000 0.266 186 I C 1.358 177.578 176.117 0.172 0.000 1.249 186 I CA 1.228 62.619 61.300 0.152 0.000 1.458 186 I CB -0.843 37.221 38.000 0.107 0.000 1.093 186 I HN 0.150 nan 8.210 nan 0.000 0.466 187 D N 0.590 121.036 120.400 0.077 0.000 2.197 187 D HA 0.057 4.697 4.640 -0.000 0.000 0.212 187 D C 2.242 178.589 176.300 0.079 0.000 0.963 187 D CA 1.263 55.294 54.000 0.052 0.000 0.864 187 D CB 0.194 40.999 40.800 0.008 0.000 1.009 187 D HN 0.249 nan 8.370 nan 0.000 0.479 188 A N 1.119 123.968 122.820 0.048 0.000 1.929 188 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 188 A C 1.815 179.416 177.584 0.027 0.000 1.176 188 A CA 1.382 53.435 52.037 0.027 0.000 0.628 188 A CB -0.266 18.732 19.000 -0.003 0.000 0.816 188 A HN -0.010 nan 8.150 nan 0.000 0.444 189 D N -0.708 119.716 120.400 0.039 0.000 2.097 189 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 189 D C 1.378 177.641 176.300 -0.061 0.000 0.989 189 D CA 1.141 55.126 54.000 -0.024 0.000 0.827 189 D CB -0.385 40.393 40.800 -0.036 0.000 0.966 189 D HN 0.457 nan 8.370 nan 0.000 0.456 190 F N -0.146 119.770 119.950 -0.057 0.000 2.546 190 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 190 F C 2.110 177.859 175.800 -0.085 0.000 1.120 190 F CA 0.467 58.423 58.000 -0.073 0.000 1.456 190 F CB 0.085 39.045 39.000 -0.066 0.000 1.088 190 F HN -0.058 nan 8.300 nan 0.000 0.572 191 M N -1.415 118.236 119.600 0.085 0.000 2.476 191 M HA 0.039 4.519 4.480 -0.000 0.000 0.262 191 M C 2.030 178.319 176.300 -0.019 0.000 1.111 191 M CA 0.752 56.072 55.300 0.033 0.000 1.127 191 M CB -0.920 31.702 32.600 0.038 0.000 1.376 191 M HN 0.197 nan 8.290 nan 0.000 0.465 192 L N 0.871 122.065 121.223 -0.048 0.000 2.068 192 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 192 L C 2.154 178.965 176.870 -0.098 0.000 1.076 192 L CA 1.702 56.492 54.840 -0.083 0.000 0.753 192 L CB -0.489 41.519 42.059 -0.085 0.000 0.910 192 L HN 0.048 nan 8.230 nan 0.000 0.439 193 K N -0.420 119.899 120.400 -0.135 0.000 2.152 193 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 193 K C 2.044 178.547 176.600 -0.162 0.000 1.048 193 K CA 1.567 57.753 56.287 -0.168 0.000 0.933 193 K CB -0.920 31.419 32.500 -0.267 0.000 0.721 193 K HN 0.324 nan 8.250 nan 0.000 0.447 194 V N 1.498 121.311 119.914 -0.167 0.000 2.255 194 V HA -0.223 3.897 4.120 -0.000 0.000 0.243 194 V C 2.590 178.677 176.094 -0.013 0.000 1.038 194 V CA 2.006 64.185 62.300 -0.201 0.000 1.008 194 V CB -0.566 31.171 31.823 -0.143 0.000 0.645 194 V HN 0.420 nan 8.190 nan 0.000 0.449 195 E N 0.414 120.629 120.200 0.024 0.000 2.070 195 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 195 E C 2.183 178.826 176.600 0.073 0.000 1.004 195 E CA 1.916 58.371 56.400 0.093 0.000 0.805 195 E CB -0.235 29.389 29.700 -0.126 0.000 0.744 195 E HN 0.569 nan 8.360 nan 0.000 0.451 196 L N 0.289 121.519 121.223 0.011 0.000 2.027 196 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 196 L C 2.809 179.732 176.870 0.088 0.000 1.074 196 L CA 1.004 55.863 54.840 0.032 0.000 0.745 196 L CB -0.617 41.437 42.059 -0.009 0.000 0.898 196 L HN 0.269 nan 8.230 nan 0.000 0.433 197 A N -0.313 122.555 122.820 0.080 0.000 1.940 197 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 197 A C 2.356 180.076 177.584 0.227 0.000 1.176 197 A CA 2.362 54.490 52.037 0.151 0.000 0.631 197 A CB -0.909 18.204 19.000 0.189 0.000 0.814 197 A HN 0.390 nan 8.150 nan 0.000 0.446 198 T N -0.090 114.602 114.554 0.231 0.000 2.708 198 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 198 T C 2.043 176.843 174.700 0.167 0.000 1.037 198 T CA 1.993 64.225 62.100 0.219 0.000 1.146 198 T CB -0.582 68.415 68.868 0.214 0.000 0.865 198 T HN 0.601 nan 8.240 nan 0.000 0.435 199 T N 1.165 115.811 114.554 0.154 0.000 2.652 199 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 199 T C 1.817 176.585 174.700 0.112 0.000 1.039 199 T CA 1.360 63.532 62.100 0.120 0.000 1.153 199 T CB -0.518 68.410 68.868 0.101 0.000 0.863 199 T HN 0.447 nan 8.240 nan 0.000 0.428 200 H N 0.987 120.093 119.070 0.059 0.000 2.293 200 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 200 H C 2.407 177.766 175.328 0.052 0.000 1.082 200 H CA 1.444 57.522 56.048 0.049 0.000 1.308 200 H CB -0.647 29.142 29.762 0.046 0.000 1.375 200 H HN 0.198 nan 8.280 nan 0.000 0.495 201 L N 1.345 122.738 121.223 0.283 0.000 2.021 201 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 201 L C 2.959 179.893 176.870 0.105 0.000 1.074 201 L CA 2.540 57.498 54.840 0.197 0.000 0.760 201 L CB -1.136 41.013 42.059 0.150 0.000 0.889 201 L HN 0.475 nan 8.230 nan 0.000 0.433 202 S N -2.390 113.356 115.700 0.078 0.000 2.359 202 S HA -0.282 4.188 4.470 -0.000 0.000 0.223 202 S C 1.928 176.538 174.600 0.017 0.000 1.039 202 S CA 1.994 60.221 58.200 0.044 0.000 1.042 202 S CB -1.439 61.785 63.200 0.040 0.000 0.915 202 S HN 0.580 nan 8.310 nan 0.000 0.439 203 T N 2.853 117.395 114.554 -0.020 0.000 2.607 203 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 203 T C 1.961 176.638 174.700 -0.038 0.000 1.049 203 T CA 1.803 63.863 62.100 -0.066 0.000 1.162 203 T CB -0.488 68.267 68.868 -0.188 0.000 0.863 203 T HN 0.226 nan 8.240 nan 0.000 0.424 204 M N 0.789 120.377 119.600 -0.018 0.000 2.088 204 M HA -0.140 4.340 4.480 -0.000 0.000 0.256 204 M C 2.472 178.797 176.300 0.043 0.000 1.071 204 M CA 1.465 56.794 55.300 0.048 0.000 1.097 204 M CB -1.475 31.208 32.600 0.138 0.000 1.315 204 M HN 0.153 nan 8.290 nan 0.000 0.406 205 V N 0.063 120.002 119.914 0.042 0.000 2.231 205 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 205 V C 2.403 178.515 176.094 0.030 0.000 1.054 205 V CA 2.110 64.430 62.300 0.033 0.000 1.015 205 V CB -0.815 31.026 31.823 0.031 0.000 0.638 205 V HN 0.465 nan 8.190 nan 0.000 0.444 206 R N 0.254 120.769 120.500 0.025 0.000 2.103 206 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 206 R C 2.416 178.737 176.300 0.035 0.000 1.142 206 R CA 1.601 57.716 56.100 0.026 0.000 0.960 206 R CB -0.755 29.555 30.300 0.017 0.000 0.858 206 R HN 0.575 nan 8.270 nan 0.000 0.439 207 A N 0.779 123.617 122.820 0.031 0.000 1.883 207 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 207 A C 2.406 180.027 177.584 0.062 0.000 1.186 207 A CA 1.680 53.740 52.037 0.040 0.000 0.624 207 A CB -0.625 18.393 19.000 0.031 0.000 0.822 207 A HN 0.133 nan 8.150 nan 0.000 0.444 208 V N 0.874 120.824 119.914 0.060 0.000 2.407 208 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 208 V C 2.444 178.600 176.094 0.104 0.000 1.055 208 V CA 1.679 64.025 62.300 0.077 0.000 1.049 208 V CB -0.826 31.026 31.823 0.050 0.000 0.662 208 V HN 0.506 nan 8.190 nan 0.000 0.455 209 I N 1.044 121.660 120.570 0.077 0.000 2.099 209 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 209 I C 2.404 178.609 176.117 0.148 0.000 1.066 209 I CA 2.410 63.762 61.300 0.087 0.000 1.324 209 I CB -1.834 36.198 38.000 0.053 0.000 1.037 209 I HN 0.479 nan 8.210 nan 0.000 0.401 210 N N 1.378 120.147 118.700 0.115 0.000 2.011 210 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 210 N C 1.888 177.491 175.510 0.154 0.000 1.047 210 N CA 2.580 55.702 53.050 0.119 0.000 0.863 210 N CB -0.320 38.217 38.487 0.083 0.000 1.056 210 N HN 0.330 nan 8.380 nan 0.000 0.427 211 A N -0.842 122.063 122.820 0.141 0.000 1.940 211 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 211 A C 2.303 180.012 177.584 0.209 0.000 1.190 211 A CA 1.986 54.111 52.037 0.147 0.000 0.647 211 A CB -1.515 17.560 19.000 0.125 0.000 0.821 211 A HN 0.701 nan 8.150 nan 0.000 0.457 212 Y N 0.297 120.674 120.300 0.128 0.000 2.109 212 Y HA -0.130 4.420 4.550 0.000 0.000 0.285 212 Y C 2.046 178.114 175.900 0.281 0.000 1.131 212 Y CA 1.877 60.088 58.100 0.185 0.000 1.121 212 Y CB -0.401 38.146 38.460 0.145 0.000 0.987 212 Y HN 0.195 nan 8.280 nan 0.000 0.495 213 L N -0.364 121.123 121.223 0.439 0.000 2.211 213 L HA -0.298 4.042 4.340 -0.000 0.000 0.216 213 L C 2.079 179.185 176.870 0.394 0.000 1.092 213 L CA 1.031 56.080 54.840 0.347 0.000 0.767 213 L CB -0.693 41.522 42.059 0.259 0.000 0.894 213 L HN 0.350 nan 8.230 nan 0.000 0.437 214 L N -0.937 120.444 121.223 0.263 0.000 2.071 214 L HA -0.059 4.281 4.340 -0.000 0.000 0.201 214 L C 2.287 179.196 176.870 0.066 0.000 1.076 214 L CA 1.525 56.465 54.840 0.166 0.000 0.755 214 L CB -1.004 41.113 42.059 0.097 0.000 0.915 214 L HN 0.237 nan 8.230 nan 0.000 0.445 215 N N -0.762 117.958 118.700 0.033 0.000 2.124 215 N HA -0.193 4.547 4.740 -0.000 0.000 0.189 215 N C 1.604 176.956 175.510 -0.263 0.000 1.050 215 N CA 1.477 54.469 53.050 -0.098 0.000 0.848 215 N CB -0.469 37.998 38.487 -0.033 0.000 1.027 215 N HN 0.533 nan 8.380 nan 0.000 0.435 216 W N 3.143 124.247 121.300 -0.326 0.000 1.985 216 W HA -0.479 4.181 4.660 0.000 0.000 0.345 216 W C 1.422 177.764 176.519 -0.295 0.000 1.768 216 W CA 2.417 59.482 57.345 -0.468 0.000 2.024 216 W CB -1.532 27.417 29.460 -0.852 0.000 0.927 216 W HN 0.204 nan 8.180 nan 0.000 0.463 217 K N 1.510 121.192 120.400 -1.196 0.000 2.127 217 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 217 K C 2.037 178.364 176.600 -0.455 0.000 1.047 217 K CA 2.385 58.055 56.287 -1.030 0.000 0.927 217 K CB -0.758 30.929 32.500 -1.356 0.000 0.716 217 K HN 0.416 nan 8.250 nan 0.000 0.450 218 K N 0.455 120.635 120.400 -0.368 0.000 2.148 218 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 218 K C 2.088 178.626 176.600 -0.103 0.000 1.050 218 K CA 0.919 57.088 56.287 -0.196 0.000 0.942 218 K CB -0.149 32.257 32.500 -0.157 0.000 0.724 218 K HN -0.009 nan 8.250 nan 0.000 0.446 219 L N 0.487 121.662 121.223 -0.079 0.000 2.083 219 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 219 L C 1.943 178.834 176.870 0.034 0.000 1.083 219 L CA 1.596 56.441 54.840 0.009 0.000 0.752 219 L CB -0.331 41.763 42.059 0.058 0.000 0.899 219 L HN 0.114 nan 8.230 nan 0.000 0.433 220 I N -2.543 118.042 120.570 0.024 0.000 2.731 220 I HA -0.024 4.146 4.170 -0.000 0.000 0.260 220 I C 1.189 177.312 176.117 0.010 0.000 1.138 220 I CA 0.624 61.956 61.300 0.052 0.000 1.461 220 I CB -0.189 37.871 38.000 0.099 0.000 1.128 220 I HN 0.089 nan 8.210 nan 0.000 0.438 221 Q N 2.300 122.073 119.800 -0.045 0.000 2.626 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.239 221 Q C -1.819 174.146 176.000 -0.058 0.000 1.101 221 Q CA -1.401 54.370 55.803 -0.052 0.000 0.918 221 Q CB 1.270 29.955 28.738 -0.089 0.000 1.151 221 Q HN 0.222 nan 8.270 nan 0.000 0.531 222 P HA 0.073 nan 4.420 nan 0.000 0.245 222 P C 0.523 177.809 177.300 -0.022 0.000 1.206 222 P CA 0.325 63.411 63.100 -0.023 0.000 0.781 222 P CB 0.585 32.288 31.700 0.005 0.000 0.994 223 R N -1.846 118.643 120.500 -0.018 0.000 2.517 223 R HA 0.162 4.502 4.340 -0.000 0.000 0.265 223 R C 0.763 177.056 176.300 -0.011 0.000 0.921 223 R CA 0.526 56.618 56.100 -0.013 0.000 1.054 223 R CB 0.238 30.538 30.300 -0.001 0.000 1.340 223 R HN -0.028 nan 8.270 nan 0.000 0.551 224 T N 0.019 114.564 114.554 -0.016 0.000 13.608 224 T HA -0.326 4.024 4.350 -0.000 0.000 0.419 224 T C 1.090 175.803 174.700 0.022 0.000 1.441 224 T CA 2.490 64.584 62.100 -0.009 0.000 2.350 224 T CB -1.491 67.365 68.868 -0.019 0.000 2.789 224 T HN 0.563 nan 8.240 nan 0.000 0.511 225 G N 0.062 108.885 108.800 0.038 0.000 2.136 225 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 225 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 225 G C 0.684 175.705 174.900 0.201 0.000 0.989 225 G CA 1.435 46.601 45.100 0.111 0.000 0.682 225 G HN 1.801 nan 8.290 nan 0.000 0.522 226 T N -1.543 113.078 114.554 0.112 0.000 3.100 226 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 226 T C 1.569 176.340 174.700 0.118 0.000 1.118 226 T CA 1.177 63.346 62.100 0.114 0.000 1.058 226 T CB -0.226 68.667 68.868 0.041 0.000 0.953 226 T HN 0.485 nan 8.240 nan 0.000 0.515 227 D N 0.295 120.729 120.400 0.056 0.000 2.407 227 D HA -0.124 4.516 4.640 -0.000 0.000 0.234 227 D C 0.792 177.030 176.300 -0.105 0.000 1.029 227 D CA 0.434 54.407 54.000 -0.045 0.000 0.937 227 D CB -0.836 39.903 40.800 -0.101 0.000 0.882 227 D HN 0.522 nan 8.370 nan 0.000 0.531 228 H N -0.346 118.716 119.070 -0.015 0.000 2.572 228 H HA 0.169 4.725 4.556 -0.000 0.000 0.278 228 H C 0.996 176.317 175.328 -0.011 0.000 1.050 228 H CA 0.227 56.268 56.048 -0.012 0.000 1.168 228 H CB 0.104 29.860 29.762 -0.011 0.000 1.316 228 H HN 0.139 nan 8.280 nan 0.000 0.610 229 M N -0.171 119.463 119.600 0.056 0.000 2.618 229 M HA 0.007 4.487 4.480 -0.000 0.000 0.240 229 M C 1.158 177.463 176.300 0.008 0.000 1.123 229 M CA 0.378 55.696 55.300 0.030 0.000 1.060 229 M CB 0.042 32.652 32.600 0.016 0.000 1.535 229 M HN 0.206 nan 8.290 nan 0.000 0.507 230 V N -2.075 117.836 119.914 -0.006 0.000 3.125 230 V HA 0.086 4.206 4.120 -0.000 0.000 0.249 230 V C 1.240 177.330 176.094 -0.007 0.000 1.113 230 V CA 0.411 62.700 62.300 -0.018 0.000 1.106 230 V CB 0.027 31.823 31.823 -0.045 0.000 0.768 230 V HN 0.232 nan 8.190 nan 0.000 0.468 231 S N 0.000 115.706 115.700 0.010 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 231 S CA 0.000 58.215 58.200 0.024 0.000 1.107 231 S CB 0.000 63.228 63.200 0.046 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517