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_p 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 0.000 177.591 177.584 0.012 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 0.008 0.000 0.831 7 A N 0.486 123.313 122.820 0.012 0.000 1.841 7 A HA 0.104 4.424 4.320 -0.000 0.000 0.214 7 A C 1.990 179.585 177.584 0.019 0.000 1.195 7 A CA 1.661 53.707 52.037 0.014 0.000 0.611 7 A CB -0.798 18.210 19.000 0.013 0.000 0.835 7 A HN 0.598 nan 8.150 nan 0.000 0.443 8 L N -0.259 120.975 121.223 0.019 0.000 2.083 8 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 8 L C 2.497 179.382 176.870 0.026 0.000 1.083 8 L CA 1.234 56.089 54.840 0.023 0.000 0.752 8 L CB -0.414 41.657 42.059 0.020 0.000 0.899 8 L HN 0.444 nan 8.230 nan 0.000 0.433 9 I N -0.711 119.870 120.570 0.019 0.000 2.208 9 I HA -0.365 3.805 4.170 -0.000 0.000 0.245 9 I C 2.485 178.616 176.117 0.023 0.000 1.097 9 I CA 1.450 62.759 61.300 0.015 0.000 1.363 9 I CB -0.394 37.611 38.000 0.009 0.000 1.051 9 I HN 0.408 nan 8.210 nan 0.000 0.413 10 Q N 0.450 120.266 119.800 0.027 0.000 2.230 10 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 10 Q C 1.925 177.956 176.000 0.052 0.000 0.963 10 Q CA 0.981 56.804 55.803 0.035 0.000 0.866 10 Q CB -0.157 28.598 28.738 0.028 0.000 0.931 10 Q HN 0.569 nan 8.270 nan 0.000 0.452 11 N N 0.973 119.705 118.700 0.053 0.000 2.149 11 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 11 N C 1.892 177.470 175.510 0.113 0.000 1.019 11 N CA 1.054 54.145 53.050 0.068 0.000 0.857 11 N CB -0.338 38.183 38.487 0.056 0.000 0.997 11 N HN 0.252 nan 8.380 nan 0.000 0.426 12 L N 0.446 121.742 121.223 0.121 0.000 2.023 12 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 12 L C 2.548 179.570 176.870 0.253 0.000 1.073 12 L CA 0.906 55.869 54.840 0.204 0.000 0.745 12 L CB -0.524 41.572 42.059 0.062 0.000 0.900 12 L HN 0.106 nan 8.230 nan 0.000 0.435 13 R N 0.208 120.774 120.500 0.110 0.000 2.170 13 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 13 R C 1.838 178.230 176.300 0.153 0.000 1.145 13 R CA 1.587 57.747 56.100 0.101 0.000 0.984 13 R CB -0.179 30.152 30.300 0.052 0.000 0.869 13 R HN 0.422 nan 8.270 nan 0.000 0.455 14 D N -0.403 120.080 120.400 0.139 0.000 2.107 14 D HA -0.092 4.548 4.640 -0.000 0.000 0.204 14 D C 1.710 178.075 176.300 0.108 0.000 0.978 14 D CA 1.853 55.917 54.000 0.108 0.000 0.852 14 D CB -0.084 40.760 40.800 0.074 0.000 1.008 14 D HN 0.267 nan 8.370 nan 0.000 0.458 15 S N -0.604 115.158 115.700 0.103 0.000 2.493 15 S HA -0.185 4.285 4.470 -0.000 0.000 0.243 15 S C 1.917 176.422 174.600 -0.158 0.000 0.991 15 S CA 0.761 58.951 58.200 -0.017 0.000 0.957 15 S CB -0.625 62.548 63.200 -0.046 0.000 0.756 15 S HN 0.303 nan 8.310 nan 0.000 0.521 16 Y N 2.617 122.932 120.300 0.025 0.000 2.262 16 Y HA 0.033 4.583 4.550 -0.000 0.000 0.295 16 Y C 3.183 179.103 175.900 0.034 0.000 1.121 16 Y CA 1.323 59.439 58.100 0.026 0.000 1.144 16 Y CB -0.927 37.546 38.460 0.022 0.000 1.043 16 Y HN 0.462 nan 8.280 nan 0.000 0.528 17 T N -2.146 112.508 114.554 0.166 0.000 2.962 17 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 17 T C 1.367 176.114 174.700 0.078 0.000 1.088 17 T CA 1.134 63.304 62.100 0.117 0.000 1.127 17 T CB -0.119 68.813 68.868 0.106 0.000 0.883 17 T HN 0.149 nan 8.240 nan 0.000 0.493 18 E N 2.085 122.313 120.200 0.047 0.000 2.478 18 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 18 E C 0.839 177.439 176.600 0.000 0.000 1.046 18 E CA 0.766 57.179 56.400 0.022 0.000 0.870 18 E CB -0.127 29.575 29.700 0.004 0.000 0.818 18 E HN 0.820 nan 8.360 nan 0.000 0.527 19 T N -0.989 113.556 114.554 -0.015 0.000 3.514 19 T HA 0.446 4.796 4.350 -0.000 0.000 0.259 19 T C -0.351 174.361 174.700 0.020 0.000 1.466 19 T CA -0.601 61.484 62.100 -0.024 0.000 1.562 19 T CB -0.216 68.594 68.868 -0.096 0.000 0.924 19 T HN -0.012 nan 8.240 nan 0.000 0.678 20 S N -0.328 115.405 115.700 0.056 0.000 2.841 20 S HA 0.570 5.040 4.470 -0.000 0.000 0.283 20 S C -0.750 173.920 174.600 0.117 0.000 0.839 20 S CA -0.558 57.698 58.200 0.094 0.000 0.843 20 S CB 0.241 63.498 63.200 0.095 0.000 1.059 20 S HN 1.613 nan 8.310 nan 0.000 0.502 21 S N 1.113 116.904 115.700 0.151 0.000 2.660 21 S HA 0.592 5.062 4.470 -0.000 0.000 0.264 21 S C 0.114 174.872 174.600 0.263 0.000 1.131 21 S CA -0.456 57.863 58.200 0.199 0.000 0.846 21 S CB -0.111 63.192 63.200 0.171 0.000 1.151 21 S HN 1.722 nan 8.310 nan 0.000 0.486 22 F N 2.079 122.128 119.950 0.164 0.000 2.192 22 F HA 0.036 4.563 4.527 -0.000 0.000 0.301 22 F C 2.439 178.283 175.800 0.074 0.000 1.079 22 F CA 2.186 60.290 58.000 0.173 0.000 1.303 22 F CB -0.960 38.132 39.000 0.153 0.000 1.024 22 F HN 0.817 nan 8.300 nan 0.000 0.494 23 A N 0.041 122.876 122.820 0.025 0.000 1.892 23 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 23 A C 2.336 179.813 177.584 -0.179 0.000 1.188 23 A CA 2.438 54.400 52.037 -0.126 0.000 0.631 23 A CB -1.420 17.575 19.000 -0.008 0.000 0.822 23 A HN 0.296 nan 8.150 nan 0.000 0.447 24 V N 0.618 120.506 119.914 -0.043 0.000 2.270 24 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 24 V C 2.392 178.465 176.094 -0.034 0.000 1.043 24 V CA 1.683 63.981 62.300 -0.004 0.000 1.014 24 V CB -0.741 31.200 31.823 0.197 0.000 0.645 24 V HN 0.528 nan 8.190 nan 0.000 0.447 25 I N -0.074 120.589 120.570 0.155 0.000 2.361 25 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 25 I C 2.542 178.528 176.117 -0.218 0.000 1.133 25 I CA 1.242 62.688 61.300 0.243 0.000 1.413 25 I CB -1.399 36.696 38.000 0.158 0.000 1.073 25 I HN 0.386 nan 8.210 nan 0.000 0.424 26 E N 1.157 121.083 120.200 -0.457 0.000 2.160 26 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 26 E C 1.945 178.268 176.600 -0.462 0.000 0.991 26 E CA 1.003 57.047 56.400 -0.594 0.000 0.810 26 E CB 0.029 29.228 29.700 -0.836 0.000 0.742 26 E HN 0.590 nan 8.360 nan 0.000 0.466 27 E N -1.099 118.772 120.200 -0.548 0.000 2.358 27 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 27 E C 1.789 177.990 176.600 -0.665 0.000 1.010 27 E CA 0.403 56.432 56.400 -0.618 0.000 0.856 27 E CB -0.071 29.192 29.700 -0.729 0.000 0.795 27 E HN 0.391 nan 8.360 nan 0.000 0.504 28 W N 0.975 122.132 121.300 -0.238 0.000 2.480 28 W HA 0.076 4.736 4.660 -0.000 0.000 0.299 28 W C 2.598 178.985 176.519 -0.220 0.000 1.187 28 W CA 0.529 57.747 57.345 -0.212 0.000 1.347 28 W CB -0.389 28.931 29.460 -0.234 0.000 1.121 28 W HN -0.000 nan 8.180 nan 0.000 0.533 29 A N 1.039 123.797 122.820 -0.104 0.000 1.865 29 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 29 A C 2.107 179.625 177.584 -0.110 0.000 1.191 29 A CA 2.720 54.674 52.037 -0.139 0.000 0.623 29 A CB -1.371 17.487 19.000 -0.235 0.000 0.826 29 A HN 0.202 nan 8.150 nan 0.000 0.444 30 A N -0.650 122.070 122.820 -0.168 0.000 1.877 30 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 30 A C 2.439 179.947 177.584 -0.127 0.000 1.186 30 A CA 2.005 53.953 52.037 -0.148 0.000 0.620 30 A CB -1.437 17.448 19.000 -0.193 0.000 0.822 30 A HN 0.747 nan 8.150 nan 0.000 0.443 31 G N -0.562 108.140 108.800 -0.162 0.000 2.433 31 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 31 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 31 G C 1.585 176.458 174.900 -0.045 0.000 1.186 31 G CA 1.834 46.858 45.100 -0.125 0.000 0.779 31 G HN 0.814 nan 8.290 nan 0.000 0.543 32 T N -0.983 113.567 114.554 -0.006 0.000 3.317 32 T HA 0.292 4.642 4.350 -0.000 0.000 0.250 32 T C 1.883 176.582 174.700 -0.002 0.000 1.106 32 T CA 0.526 62.637 62.100 0.017 0.000 0.986 32 T CB 0.113 69.009 68.868 0.046 0.000 1.010 32 T HN 0.231 nan 8.240 nan 0.000 0.560 33 L N -0.198 121.012 121.223 -0.022 0.000 2.185 33 L HA 0.183 4.523 4.340 -0.000 0.000 0.198 33 L C 2.779 179.640 176.870 -0.015 0.000 1.079 33 L CA 0.628 55.456 54.840 -0.020 0.000 0.780 33 L CB -0.328 41.711 42.059 -0.034 0.000 0.955 33 L HN 0.222 nan 8.230 nan 0.000 0.462 34 Q N 0.091 119.877 119.800 -0.023 0.000 2.212 34 Q HA -0.237 4.103 4.340 -0.000 0.000 0.199 34 Q C 1.822 177.815 176.000 -0.012 0.000 0.950 34 Q CA 1.415 57.206 55.803 -0.019 0.000 0.863 34 Q CB -0.311 28.409 28.738 -0.029 0.000 0.944 34 Q HN 0.648 nan 8.270 nan 0.000 0.465 35 E N 0.995 121.188 120.200 -0.011 0.000 2.396 35 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 35 E C 1.833 178.437 176.600 0.007 0.000 1.023 35 E CA 0.508 56.908 56.400 -0.001 0.000 0.857 35 E CB -0.239 29.464 29.700 0.004 0.000 0.775 35 E HN 0.549 nan 8.360 nan 0.000 0.525 36 I N 1.056 121.631 120.570 0.007 0.000 2.454 36 I HA -0.230 3.940 4.170 -0.000 0.000 0.254 36 I C 2.258 178.383 176.117 0.013 0.000 1.156 36 I CA 0.821 62.129 61.300 0.013 0.000 1.433 36 I CB -0.242 37.765 38.000 0.013 0.000 1.082 36 I HN 0.068 nan 8.210 nan 0.000 0.432 37 E N 0.901 121.105 120.200 0.006 0.000 2.085 37 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 37 E C 2.270 178.874 176.600 0.007 0.000 0.994 37 E CA 1.462 57.864 56.400 0.004 0.000 0.801 37 E CB -0.475 29.224 29.700 -0.001 0.000 0.743 37 E HN 0.559 nan 8.360 nan 0.000 0.453 38 G N 0.867 109.673 108.800 0.010 0.000 2.479 38 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 38 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 38 G C 1.625 176.541 174.900 0.026 0.000 1.115 38 G CA 0.627 45.737 45.100 0.016 0.000 0.757 38 G HN 0.222 nan 8.290 nan 0.000 0.560 39 I N 0.353 120.939 120.570 0.028 0.000 2.810 39 I HA 0.149 4.319 4.170 -0.000 0.000 0.262 39 I C 2.992 179.134 176.117 0.041 0.000 1.131 39 I CA 0.629 61.956 61.300 0.045 0.000 1.453 39 I CB -0.168 37.860 38.000 0.047 0.000 1.161 39 I HN 0.108 nan 8.210 nan 0.000 0.444 40 A N 1.044 123.877 122.820 0.023 0.000 2.186 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 40 A C 2.223 179.794 177.584 -0.022 0.000 1.159 40 A CA 1.428 53.469 52.037 0.006 0.000 0.680 40 A CB -0.290 18.712 19.000 0.003 0.000 0.787 40 A HN 0.236 nan 8.150 nan 0.000 0.467 41 K N -0.868 119.526 120.400 -0.010 0.000 2.108 41 K HA 0.209 4.528 4.320 -0.000 0.000 0.204 41 K C 2.223 178.815 176.600 -0.014 0.000 1.036 41 K CA 1.001 57.275 56.287 -0.021 0.000 0.965 41 K CB -0.793 31.706 32.500 -0.003 0.000 0.804 41 K HN 0.337 nan 8.250 nan 0.000 0.454 42 A N 1.820 124.659 122.820 0.032 0.000 2.194 42 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 42 A C 2.111 179.743 177.584 0.079 0.000 1.162 42 A CA 1.917 54.001 52.037 0.078 0.000 0.674 42 A CB -0.467 18.614 19.000 0.135 0.000 0.789 42 A HN 0.335 nan 8.150 nan 0.000 0.470 43 A N -0.173 122.659 122.820 0.020 0.000 1.858 43 A HA 0.350 4.670 4.320 -0.000 0.000 0.215 43 A C 2.479 179.813 177.584 -0.417 0.000 1.320 43 A CA 1.491 53.520 52.037 -0.013 0.000 0.601 43 A CB -1.467 17.520 19.000 -0.021 0.000 0.976 43 A HN 1.241 nan 8.150 nan 0.000 0.470 44 A N -0.171 122.289 122.820 -0.601 0.000 2.067 44 A HA -0.306 4.014 4.320 -0.000 0.000 0.224 44 A C 1.798 179.235 177.584 -0.245 0.000 1.172 44 A CA 2.304 53.991 52.037 -0.583 0.000 0.662 44 A CB -0.813 18.030 19.000 -0.263 0.000 0.814 44 A HN 0.723 nan 8.150 nan 0.000 0.468 45 E N -0.648 119.488 120.200 -0.107 0.000 2.028 45 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 45 E C 2.378 179.018 176.600 0.066 0.000 0.988 45 E CA 0.940 57.339 56.400 -0.002 0.000 0.799 45 E CB -0.316 29.395 29.700 0.018 0.000 0.755 45 E HN 0.634 nan 8.360 nan 0.000 0.447 46 A N 1.172 124.069 122.820 0.129 0.000 2.019 46 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 46 A C 1.606 179.331 177.584 0.235 0.000 1.164 46 A CA 1.496 53.636 52.037 0.173 0.000 0.644 46 A CB -0.648 18.455 19.000 0.171 0.000 0.805 46 A HN 0.208 nan 8.150 nan 0.000 0.449 47 H N -0.433 118.650 119.070 0.021 0.000 2.276 47 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 47 H C 2.442 177.783 175.328 0.021 0.000 1.073 47 H CA 1.012 57.072 56.048 0.020 0.000 1.311 47 H CB -1.139 28.636 29.762 0.022 0.000 1.379 47 H HN 0.400 nan 8.280 nan 0.000 0.494 48 G N 0.439 109.338 108.800 0.166 0.000 2.475 48 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 48 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 48 G C 1.736 176.681 174.900 0.076 0.000 1.125 48 G CA 1.476 46.631 45.100 0.091 0.000 0.755 48 G HN 0.338 nan 8.290 nan 0.000 0.565 49 V N 1.072 121.033 119.914 0.079 0.000 2.548 49 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 49 V C 2.680 178.803 176.094 0.049 0.000 1.055 49 V CA 1.046 63.381 62.300 0.058 0.000 1.065 49 V CB -0.260 31.595 31.823 0.054 0.000 0.681 49 V HN 0.417 nan 8.190 nan 0.000 0.462 50 I N -0.296 120.304 120.570 0.050 0.000 2.493 50 I HA -0.180 3.989 4.170 -0.000 0.000 0.254 50 I C 2.666 178.803 176.117 0.032 0.000 1.160 50 I CA 1.236 62.552 61.300 0.027 0.000 1.445 50 I CB -0.443 37.559 38.000 0.003 0.000 1.086 50 I HN 0.240 nan 8.210 nan 0.000 0.433 51 R N 0.926 121.456 120.500 0.050 0.000 2.115 51 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 51 R C 1.912 178.259 176.300 0.078 0.000 1.111 51 R CA 1.131 57.272 56.100 0.067 0.000 0.976 51 R CB -0.248 30.093 30.300 0.069 0.000 0.870 51 R HN 0.484 nan 8.270 nan 0.000 0.445 52 N N -0.053 118.683 118.700 0.060 0.000 2.300 52 N HA -0.051 4.688 4.740 -0.000 0.000 0.179 52 N C 1.542 177.075 175.510 0.037 0.000 1.016 52 N CA 1.062 54.146 53.050 0.058 0.000 0.876 52 N CB -0.044 38.469 38.487 0.043 0.000 0.979 52 N HN 0.041 nan 8.380 nan 0.000 0.432 53 S N 0.242 115.952 115.700 0.017 0.000 2.388 53 S HA -0.013 4.457 4.470 -0.000 0.000 0.223 53 S C 2.015 176.580 174.600 -0.059 0.000 1.034 53 S CA 0.854 59.045 58.200 -0.014 0.000 0.963 53 S CB -0.332 62.864 63.200 -0.005 0.000 0.827 53 S HN 0.309 nan 8.310 nan 0.000 0.481 54 T N 0.221 114.752 114.554 -0.039 0.000 2.833 54 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 54 T C -0.318 174.247 174.700 -0.226 0.000 1.054 54 T CA 1.208 63.256 62.100 -0.086 0.000 1.135 54 T CB -0.162 68.712 68.868 0.009 0.000 0.869 54 T HN 0.323 nan 8.240 nan 0.000 0.466 55 Y N 0.033 120.338 120.300 0.009 0.000 2.541 55 Y HA 0.521 5.071 4.550 -0.000 0.000 0.350 55 Y C 0.238 176.143 175.900 0.009 0.000 1.075 55 Y CA -1.150 56.955 58.100 0.008 0.000 1.302 55 Y CB 1.383 39.848 38.460 0.007 0.000 1.094 55 Y HN 0.001 nan 8.280 nan 0.000 0.579 56 G N 2.967 111.815 108.800 0.081 0.000 4.341 56 G HA2 0.104 4.064 3.960 -0.000 0.000 0.252 56 G HA3 0.104 4.064 3.960 -0.000 0.000 0.252 56 G C -0.932 173.980 174.900 0.020 0.000 2.181 56 G CA -0.949 44.197 45.100 0.077 0.000 0.602 56 G HN 0.387 nan 8.290 nan 0.000 0.346 57 R N 1.732 122.268 120.500 0.058 0.000 2.549 57 R HA 0.348 4.688 4.340 -0.000 0.000 0.336 57 R C 1.225 177.531 176.300 0.009 0.000 0.891 57 R CA 1.010 57.119 56.100 0.016 0.000 1.102 57 R CB -0.107 30.263 30.300 0.115 0.000 0.899 57 R HN 1.643 nan 8.270 nan 0.000 0.407 58 A N 2.705 125.513 122.820 -0.020 0.000 6.458 58 A HA -0.273 4.047 4.320 -0.000 0.000 0.279 58 A C 0.052 177.635 177.584 -0.002 0.000 2.024 58 A CA 1.409 53.440 52.037 -0.011 0.000 0.770 58 A CB -0.515 18.484 19.000 -0.003 0.000 1.107 58 A HN 0.894 nan 8.150 nan 0.000 0.396 59 Q N -3.368 116.432 119.800 -0.000 0.000 3.025 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.333 59 Q C -0.642 175.359 176.000 0.003 0.000 0.808 59 Q CA 0.134 55.938 55.803 0.003 0.000 0.927 59 Q CB 0.268 29.006 28.738 0.001 0.000 1.413 59 Q HN 2.371 nan 8.270 nan 0.000 0.486 60 A N 0.992 123.815 122.820 0.004 0.000 2.610 60 A HA 0.369 4.689 4.320 -0.000 0.000 0.291 60 A C -0.061 177.527 177.584 0.006 0.000 1.116 60 A CA 0.871 52.911 52.037 0.005 0.000 0.963 60 A CB 0.347 19.349 19.000 0.005 0.000 1.220 60 A HN 0.562 nan 8.150 nan 0.000 0.530 61 E N 0.288 120.490 120.200 0.004 0.000 9.129 61 E HA -0.211 4.139 4.350 -0.000 0.000 0.468 61 E C -0.963 175.639 176.600 0.003 0.000 1.365 61 E CA 1.181 57.583 56.400 0.004 0.000 2.372 61 E CB -0.502 29.205 29.700 0.012 0.000 1.025 61 E HN 0.468 nan 8.360 nan 0.000 0.292 62 K N 0.701 121.100 120.400 -0.000 0.000 1.032 62 K HA -0.002 4.318 4.320 -0.000 0.000 1.058 62 K C -1.082 175.511 176.600 -0.011 0.000 0.527 62 K CA 0.734 57.019 56.287 -0.003 0.000 0.772 62 K CB -0.799 31.702 32.500 0.001 0.000 3.528 62 K HN 0.573 nan 8.250 nan 0.000 0.104 63 S N 3.440 119.127 115.700 -0.020 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.633 172.951 174.600 -0.027 0.000 0.720 63 S CA 0.187 58.368 58.200 -0.031 0.000 1.257 63 S CB -0.558 62.620 63.200 -0.037 0.000 1.968 63 S HN 0.327 nan 8.310 nan 0.000 0.362 64 P HA 0.108 nan 4.420 nan 0.000 0.265 64 P C 0.460 177.747 177.300 -0.021 0.000 1.222 64 P CA -0.049 63.039 63.100 -0.021 0.000 0.767 64 P CB 0.643 32.330 31.700 -0.022 0.000 0.801 65 E N 1.987 122.179 120.200 -0.013 0.000 2.150 65 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 65 E C 1.845 178.441 176.600 -0.006 0.000 0.985 65 E CA 1.030 57.424 56.400 -0.010 0.000 0.814 65 E CB 0.043 29.739 29.700 -0.006 0.000 0.752 65 E HN 0.582 nan 8.360 nan 0.000 0.466 66 Q N 0.131 119.930 119.800 -0.002 0.000 2.230 66 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 66 Q C 2.236 178.239 176.000 0.006 0.000 0.963 66 Q CA 0.634 56.440 55.803 0.005 0.000 0.866 66 Q CB 0.155 28.898 28.738 0.010 0.000 0.931 66 Q HN 0.346 nan 8.270 nan 0.000 0.452 67 L N 0.493 121.714 121.223 -0.002 0.000 2.027 67 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 67 L C 2.475 179.339 176.870 -0.009 0.000 1.074 67 L CA 1.056 55.893 54.840 -0.005 0.000 0.745 67 L CB -0.882 41.163 42.059 -0.022 0.000 0.898 67 L HN 0.331 nan 8.230 nan 0.000 0.433 68 L N -1.479 119.732 121.223 -0.019 0.000 2.265 68 L HA 0.065 4.405 4.340 -0.000 0.000 0.215 68 L C 2.277 179.149 176.870 0.003 0.000 1.117 68 L CA 1.717 56.547 54.840 -0.018 0.000 0.782 68 L CB -1.328 40.715 42.059 -0.027 0.000 0.914 68 L HN 0.048 nan 8.230 nan 0.000 0.441 69 G N -0.022 108.783 108.800 0.007 0.000 2.432 69 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 69 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 69 G C 1.379 176.299 174.900 0.033 0.000 1.135 69 G CA 0.995 46.105 45.100 0.016 0.000 0.767 69 G HN 0.294 nan 8.290 nan 0.000 0.550 70 V N 0.860 120.796 119.914 0.036 0.000 2.302 70 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 70 V C 2.858 179.003 176.094 0.085 0.000 1.036 70 V CA 1.123 63.458 62.300 0.057 0.000 1.020 70 V CB -0.383 31.468 31.823 0.046 0.000 0.657 70 V HN 0.319 nan 8.190 nan 0.000 0.453 71 L N -0.379 120.879 121.223 0.059 0.000 2.127 71 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 71 L C 2.680 179.625 176.870 0.125 0.000 1.089 71 L CA 1.359 56.251 54.840 0.085 0.000 0.757 71 L CB -0.736 41.344 42.059 0.035 0.000 0.899 71 L HN 0.365 nan 8.230 nan 0.000 0.434 72 Q N 0.304 120.149 119.800 0.075 0.000 2.119 72 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 72 Q C 2.345 178.389 176.000 0.073 0.000 0.972 72 Q CA 1.407 57.245 55.803 0.058 0.000 0.847 72 Q CB -0.041 28.713 28.738 0.026 0.000 0.903 72 Q HN 0.446 nan 8.270 nan 0.000 0.433 73 R N -1.021 119.532 120.500 0.089 0.000 2.115 73 R HA -0.131 4.209 4.340 -0.000 0.000 0.226 73 R C 2.094 178.473 176.300 0.132 0.000 1.100 73 R CA 1.117 57.271 56.100 0.089 0.000 0.980 73 R CB -0.142 30.208 30.300 0.083 0.000 0.875 73 R HN 0.271 nan 8.270 nan 0.000 0.445 74 Y N 0.954 121.276 120.300 0.037 0.000 2.176 74 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 74 Y C 2.406 178.337 175.900 0.051 0.000 1.122 74 Y CA 1.412 59.541 58.100 0.048 0.000 1.128 74 Y CB -0.119 38.373 38.460 0.054 0.000 1.005 74 Y HN -0.042 nan 8.280 nan 0.000 0.509 75 Q N -0.008 119.950 119.800 0.264 0.000 2.234 75 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 75 Q C 1.613 177.633 176.000 0.034 0.000 0.980 75 Q CA 1.926 57.807 55.803 0.131 0.000 0.869 75 Q CB -0.229 28.599 28.738 0.151 0.000 0.912 75 Q HN 0.600 nan 8.270 nan 0.000 0.436 76 D N -0.395 120.027 120.400 0.037 0.000 2.097 76 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 76 D C 1.718 178.045 176.300 0.045 0.000 0.989 76 D CA 0.778 54.789 54.000 0.019 0.000 0.827 76 D CB -0.032 40.778 40.800 0.017 0.000 0.966 76 D HN 0.215 nan 8.370 nan 0.000 0.456 77 L N 0.079 121.293 121.223 -0.015 0.000 2.027 77 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 77 L C 2.301 179.135 176.870 -0.060 0.000 1.074 77 L CA 1.440 56.257 54.840 -0.037 0.000 0.745 77 L CB -0.761 41.244 42.059 -0.089 0.000 0.898 77 L HN 0.233 nan 8.230 nan 0.000 0.433 78 C N -0.360 118.835 119.300 -0.174 0.000 2.391 78 C HA -0.258 4.201 4.460 -0.000 0.000 0.276 78 C C 2.766 177.756 174.990 -0.000 0.000 1.217 78 C CA 1.168 60.104 59.018 -0.137 0.000 1.766 78 C CB -1.527 26.098 27.740 -0.192 0.000 2.046 78 C HN 0.704 nan 8.230 nan 0.000 0.475 79 H N 1.732 120.775 119.070 -0.045 0.000 2.267 79 H HA -0.133 4.423 4.556 -0.000 0.000 0.297 79 H C 1.946 177.306 175.328 0.053 0.000 1.080 79 H CA 2.259 58.311 56.048 0.006 0.000 1.278 79 H CB -0.647 29.113 29.762 -0.004 0.000 1.365 79 H HN 0.478 nan 8.280 nan 0.000 0.489 80 N N 0.653 119.395 118.700 0.069 0.000 2.011 80 N HA -0.167 4.573 4.740 -0.000 0.000 0.199 80 N C 2.329 177.810 175.510 -0.048 0.000 1.047 80 N CA 1.713 54.774 53.050 0.019 0.000 0.863 80 N CB -0.810 37.745 38.487 0.114 0.000 1.056 80 N HN 0.197 nan 8.380 nan 0.000 0.427 81 V N 1.233 121.141 119.914 -0.010 0.000 2.250 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 81 V C 2.187 178.241 176.094 -0.067 0.000 1.060 81 V CA 2.015 64.301 62.300 -0.023 0.000 1.030 81 V CB -0.883 30.933 31.823 -0.012 0.000 0.643 81 V HN 0.330 nan 8.190 nan 0.000 0.445 82 Y N 0.157 120.364 120.300 -0.155 0.000 2.151 82 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 82 Y C 2.552 178.321 175.900 -0.218 0.000 1.166 82 Y CA 2.049 60.049 58.100 -0.166 0.000 1.163 82 Y CB -0.553 37.821 38.460 -0.143 0.000 0.974 82 Y HN 0.300 nan 8.280 nan 0.000 0.511 83 C N 0.317 119.515 119.300 -0.170 0.000 2.446 83 C HA -0.185 4.275 4.460 -0.000 0.000 0.277 83 C C 2.559 177.307 174.990 -0.403 0.000 1.275 83 C CA 1.314 60.177 59.018 -0.258 0.000 1.727 83 C CB -1.170 26.438 27.740 -0.220 0.000 2.010 83 C HN 0.624 nan 8.230 nan 0.000 0.486 84 Q N 0.875 120.454 119.800 -0.369 0.000 2.119 84 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 84 Q C 2.469 177.972 176.000 -0.829 0.000 0.972 84 Q CA 1.700 57.116 55.803 -0.645 0.000 0.847 84 Q CB -0.290 28.393 28.738 -0.092 0.000 0.903 84 Q HN 0.757 nan 8.270 nan 0.000 0.433 85 A N 1.178 123.681 122.820 -0.527 0.000 1.872 85 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 85 A C 1.915 179.184 177.584 -0.526 0.000 1.187 85 A CA 1.006 52.762 52.037 -0.469 0.000 0.614 85 A CB -0.287 18.506 19.000 -0.345 0.000 0.826 85 A HN 0.135 nan 8.150 nan 0.000 0.442 86 E N -0.059 119.785 120.200 -0.593 0.000 2.333 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.200 86 E C 1.877 178.230 176.600 -0.412 0.000 1.010 86 E CA 1.560 57.660 56.400 -0.501 0.000 0.841 86 E CB -0.467 28.914 29.700 -0.532 0.000 0.757 86 E HN 0.654 nan 8.360 nan 0.000 0.508 87 T N 0.528 114.739 114.554 -0.572 0.000 2.894 87 T HA 0.068 4.418 4.350 -0.000 0.000 0.258 87 T C 2.099 176.521 174.700 -0.462 0.000 1.043 87 T CA 0.361 62.132 62.100 -0.549 0.000 1.141 87 T CB 0.027 68.334 68.868 -0.936 0.000 0.873 87 T HN 0.125 nan 8.240 nan 0.000 0.449 88 I N 1.068 121.284 120.570 -0.589 0.000 2.252 88 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 88 I C 2.830 178.850 176.117 -0.161 0.000 1.102 88 I CA 1.126 62.233 61.300 -0.323 0.000 1.385 88 I CB -0.396 37.419 38.000 -0.307 0.000 1.064 88 I HN 0.131 nan 8.210 nan 0.000 0.414 89 R N 1.081 121.458 120.500 -0.205 0.000 2.083 89 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 89 R C 2.350 178.592 176.300 -0.097 0.000 1.137 89 R CA 2.435 58.452 56.100 -0.139 0.000 0.951 89 R CB -0.401 29.792 30.300 -0.178 0.000 0.851 89 R HN 0.414 nan 8.270 nan 0.000 0.434 90 T N -0.374 114.111 114.554 -0.115 0.000 2.684 90 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 90 T C 2.001 176.699 174.700 -0.004 0.000 1.036 90 T CA 1.473 63.539 62.100 -0.055 0.000 1.148 90 T CB -0.640 68.195 68.868 -0.055 0.000 0.863 90 T HN 0.064 nan 8.240 nan 0.000 0.436 91 V N 1.532 121.450 119.914 0.007 0.000 2.392 91 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 91 V C 2.511 178.654 176.094 0.081 0.000 1.059 91 V CA 1.498 63.841 62.300 0.071 0.000 1.051 91 V CB -0.703 31.190 31.823 0.117 0.000 0.658 91 V HN 0.513 nan 8.190 nan 0.000 0.455 92 I N 0.150 120.754 120.570 0.058 0.000 2.277 92 I HA -0.098 4.072 4.170 -0.000 0.000 0.243 92 I C 2.662 178.795 176.117 0.027 0.000 1.094 92 I CA 1.177 62.510 61.300 0.055 0.000 1.393 92 I CB -0.700 37.326 38.000 0.043 0.000 1.078 92 I HN 0.249 nan 8.210 nan 0.000 0.417 93 A N 1.221 124.040 122.820 -0.002 0.000 2.032 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 93 A C 2.071 179.663 177.584 0.014 0.000 1.165 93 A CA 1.438 53.467 52.037 -0.013 0.000 0.645 93 A CB -0.648 18.334 19.000 -0.030 0.000 0.807 93 A HN 0.376 nan 8.150 nan 0.000 0.453 94 I N -1.447 119.144 120.570 0.036 0.000 3.111 94 I HA -0.002 4.168 4.170 -0.000 0.000 0.272 94 I C 1.715 177.869 176.117 0.061 0.000 1.268 94 I CA 1.020 62.354 61.300 0.056 0.000 1.467 94 I CB -0.873 37.178 38.000 0.085 0.000 1.087 94 I HN 0.161 nan 8.210 nan 0.000 0.467 95 R N -0.117 120.419 120.500 0.059 0.000 2.468 95 R HA 0.345 4.685 4.340 -0.000 0.000 0.280 95 R C 0.342 176.676 176.300 0.057 0.000 0.963 95 R CA -0.060 56.077 56.100 0.062 0.000 1.083 95 R CB 0.049 30.392 30.300 0.072 0.000 1.200 95 R HN 0.143 nan 8.270 nan 0.000 0.541 96 I N 3.915 124.518 120.570 0.054 0.000 2.421 96 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 96 I C -1.480 174.679 176.117 0.069 0.000 1.089 96 I CA -1.570 59.773 61.300 0.071 0.000 1.354 96 I CB 0.488 38.532 38.000 0.072 0.000 1.413 96 I HN -0.026 nan 8.210 nan 0.000 0.513 97 P HA -0.012 nan 4.420 nan 0.000 0.274 97 P C -0.264 177.078 177.300 0.069 0.000 1.260 97 P CA -0.475 62.660 63.100 0.057 0.000 0.793 97 P CB 0.542 32.269 31.700 0.044 0.000 1.048 98 E N 0.396 120.628 120.200 0.053 0.000 2.585 98 E HA -0.142 4.208 4.350 -0.000 0.000 0.252 98 E C -0.093 176.548 176.600 0.069 0.000 0.981 98 E CA -0.018 56.418 56.400 0.060 0.000 0.943 98 E CB -0.111 29.610 29.700 0.035 0.000 0.923 98 E HN 0.399 nan 8.360 nan 0.000 0.486 99 H N 5.170 124.249 119.070 0.015 0.000 3.004 99 H HA 0.095 4.651 4.556 -0.000 0.000 0.316 99 H C -0.404 174.925 175.328 0.001 0.000 1.014 99 H CA 0.925 56.978 56.048 0.009 0.000 1.454 99 H CB 0.318 30.086 29.762 0.011 0.000 1.472 99 H HN 0.583 nan 8.280 nan 0.000 0.571 100 K N 2.331 122.371 120.400 -0.600 0.000 2.580 100 K HA 0.254 4.574 4.320 -0.000 0.000 0.288 100 K C -0.764 175.604 176.600 -0.386 0.000 1.041 100 K CA -1.013 54.992 56.287 -0.470 0.000 0.855 100 K CB 0.673 33.055 32.500 -0.196 0.000 1.543 100 K HN 0.325 nan 8.250 nan 0.000 0.388 101 E N 0.506 120.570 120.200 -0.226 0.000 2.405 101 E HA 0.210 4.560 4.350 -0.000 0.000 0.214 101 E C -1.226 175.316 176.600 -0.097 0.000 1.101 101 E CA 0.003 56.315 56.400 -0.145 0.000 1.254 101 E CB 0.470 30.108 29.700 -0.103 0.000 1.240 101 E HN 0.367 nan 8.360 nan 0.000 0.439 102 E N -1.008 119.135 120.200 -0.095 0.000 2.458 102 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 102 E C -0.625 175.940 176.600 -0.060 0.000 1.004 102 E CA -0.886 55.474 56.400 -0.068 0.000 0.823 102 E CB 1.157 30.819 29.700 -0.062 0.000 1.396 102 E HN -0.097 nan 8.360 nan 0.000 0.463 103 D N 0.139 120.510 120.400 -0.049 0.000 3.044 103 D HA -0.196 4.444 4.640 -0.000 0.000 0.223 103 D C 0.384 176.662 176.300 -0.036 0.000 1.191 103 D CA 0.680 54.656 54.000 -0.040 0.000 0.881 103 D CB -0.613 40.168 40.800 -0.032 0.000 1.115 103 D HN 0.314 nan 8.370 nan 0.000 0.408 104 N N -0.140 118.534 118.700 -0.044 0.000 2.627 104 N HA -0.019 4.721 4.740 -0.000 0.000 0.196 104 N C 1.501 176.991 175.510 -0.034 0.000 1.268 104 N CA 0.337 53.362 53.050 -0.043 0.000 0.904 104 N CB 0.061 38.512 38.487 -0.059 0.000 1.016 104 N HN 0.487 nan 8.380 nan 0.000 0.448 105 L N -0.597 120.607 121.223 -0.031 0.000 2.044 105 L HA -0.014 4.326 4.340 -0.000 0.000 0.205 105 L C 2.486 179.344 176.870 -0.020 0.000 1.075 105 L CA 1.256 56.079 54.840 -0.028 0.000 0.747 105 L CB -0.839 41.200 42.059 -0.032 0.000 0.903 105 L HN 0.156 nan 8.230 nan 0.000 0.435 106 G N 0.152 108.940 108.800 -0.019 0.000 2.433 106 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 106 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 106 G C 1.601 176.512 174.900 0.018 0.000 1.186 106 G CA 0.988 46.081 45.100 -0.012 0.000 0.779 106 G HN 0.176 nan 8.290 nan 0.000 0.543 107 V N 1.946 121.876 119.914 0.027 0.000 2.282 107 V HA -0.228 3.892 4.120 -0.000 0.000 0.249 107 V C 3.343 179.496 176.094 0.099 0.000 1.057 107 V CA 2.149 64.493 62.300 0.073 0.000 1.032 107 V CB -1.299 30.547 31.823 0.038 0.000 0.645 107 V HN 0.488 nan 8.190 nan 0.000 0.447 108 A N 0.032 122.866 122.820 0.023 0.000 1.892 108 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 108 A C 2.436 180.067 177.584 0.078 0.000 1.188 108 A CA 2.436 54.484 52.037 0.018 0.000 0.631 108 A CB -0.906 18.088 19.000 -0.010 0.000 0.822 108 A HN 0.347 nan 8.150 nan 0.000 0.447 109 V N 0.138 120.085 119.914 0.054 0.000 2.252 109 V HA -0.398 3.722 4.120 -0.000 0.000 0.249 109 V C 2.691 178.834 176.094 0.082 0.000 1.056 109 V CA 2.474 64.805 62.300 0.051 0.000 1.022 109 V CB -1.126 30.707 31.823 0.017 0.000 0.641 109 V HN 0.692 nan 8.190 nan 0.000 0.445 110 Q N -0.830 119.030 119.800 0.099 0.000 2.062 110 Q HA -0.307 4.032 4.340 -0.000 0.000 0.209 110 Q C 2.200 178.251 176.000 0.084 0.000 0.996 110 Q CA 2.436 58.296 55.803 0.095 0.000 0.859 110 Q CB -0.413 28.391 28.738 0.109 0.000 0.920 110 Q HN 0.727 nan 8.270 nan 0.000 0.415 111 H N 0.100 119.186 119.070 0.026 0.000 2.321 111 H HA -0.083 4.472 4.556 -0.000 0.000 0.300 111 H C 2.051 177.394 175.328 0.024 0.000 1.087 111 H CA 1.585 57.647 56.048 0.024 0.000 1.319 111 H CB -0.400 29.375 29.762 0.022 0.000 1.379 111 H HN 0.378 nan 8.280 nan 0.000 0.501 112 A N 0.205 123.114 122.820 0.148 0.000 1.883 112 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 112 A C 2.621 180.245 177.584 0.067 0.000 1.186 112 A CA 2.037 54.128 52.037 0.090 0.000 0.624 112 A CB -0.949 18.093 19.000 0.071 0.000 0.822 112 A HN 0.259 nan 8.150 nan 0.000 0.444 113 V N -0.074 119.880 119.914 0.067 0.000 2.427 113 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 113 V C 2.523 178.640 176.094 0.040 0.000 1.051 113 V CA 1.767 64.106 62.300 0.065 0.000 1.048 113 V CB -0.779 31.096 31.823 0.086 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N -0.506 120.724 121.223 0.011 0.000 2.083 114 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 114 L C 2.599 179.460 176.870 -0.015 0.000 1.083 114 L CA 1.716 56.539 54.840 -0.029 0.000 0.752 114 L CB -0.455 41.543 42.059 -0.101 0.000 0.899 114 L HN 0.289 nan 8.230 nan 0.000 0.433 115 K N -0.217 120.188 120.400 0.010 0.000 2.148 115 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 115 K C 2.031 178.646 176.600 0.025 0.000 1.050 115 K CA 1.191 57.491 56.287 0.021 0.000 0.942 115 K CB -0.050 32.474 32.500 0.040 0.000 0.724 115 K HN 0.280 nan 8.250 nan 0.000 0.446 116 I N 0.568 121.158 120.570 0.032 0.000 2.286 116 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 116 I C 1.859 177.992 176.117 0.026 0.000 1.104 116 I CA 1.131 62.453 61.300 0.037 0.000 1.397 116 I CB 0.096 38.126 38.000 0.049 0.000 1.072 116 I HN 0.141 nan 8.210 nan 0.000 0.417 117 I N 1.163 121.741 120.570 0.012 0.000 2.127 117 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 117 I C 2.238 178.341 176.117 -0.024 0.000 1.075 117 I CA 1.967 63.257 61.300 -0.017 0.000 1.334 117 I CB -0.593 37.381 38.000 -0.044 0.000 1.040 117 I HN 0.357 nan 8.210 nan 0.000 0.405 118 D N 1.104 121.492 120.400 -0.020 0.000 2.154 118 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 118 D C 2.021 178.328 176.300 0.011 0.000 1.003 118 D CA 1.914 55.907 54.000 -0.012 0.000 0.849 118 D CB -0.067 40.730 40.800 -0.006 0.000 0.942 118 D HN 0.335 nan 8.370 nan 0.000 0.446 119 E N -0.295 119.917 120.200 0.020 0.000 2.070 119 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 119 E C 2.411 179.033 176.600 0.038 0.000 1.004 119 E CA 0.623 57.042 56.400 0.032 0.000 0.805 119 E CB -0.270 29.456 29.700 0.044 0.000 0.744 119 E HN 0.372 nan 8.360 nan 0.000 0.451 120 L N 1.087 122.331 121.223 0.036 0.000 2.013 120 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 120 L C 2.334 179.231 176.870 0.046 0.000 1.073 120 L CA 1.601 56.464 54.840 0.039 0.000 0.753 120 L CB -0.294 41.776 42.059 0.017 0.000 0.890 120 L HN 0.222 nan 8.230 nan 0.000 0.432 121 E N -0.157 120.070 120.200 0.045 0.000 2.110 121 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 121 E C 2.156 178.834 176.600 0.131 0.000 0.988 121 E CA 1.415 57.894 56.400 0.132 0.000 0.804 121 E CB -0.136 29.630 29.700 0.109 0.000 0.745 121 E HN 0.569 nan 8.360 nan 0.000 0.458 122 I N 1.353 121.966 120.570 0.072 0.000 2.226 122 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 122 I C 2.269 178.401 176.117 0.024 0.000 1.100 122 I CA 0.947 62.273 61.300 0.043 0.000 1.374 122 I CB -0.282 37.733 38.000 0.026 0.000 1.057 122 I HN 0.009 nan 8.210 nan 0.000 0.413 123 K N 0.541 120.953 120.400 0.021 0.000 2.057 123 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 123 K C 1.996 178.608 176.600 0.019 0.000 1.049 123 K CA 2.025 58.311 56.287 -0.001 0.000 0.931 123 K CB -0.937 31.562 32.500 -0.001 0.000 0.714 123 K HN 0.464 nan 8.250 nan 0.000 0.440 124 T N -1.104 113.470 114.554 0.034 0.000 3.163 124 T HA 0.084 4.434 4.350 -0.000 0.000 0.260 124 T C 1.563 176.262 174.700 -0.001 0.000 1.156 124 T CA 0.380 62.490 62.100 0.017 0.000 1.072 124 T CB -0.148 68.740 68.868 0.033 0.000 0.937 124 T HN 0.076 nan 8.240 nan 0.000 0.528 125 L N -0.647 120.577 121.223 0.001 0.000 2.817 125 L HA 0.450 4.790 4.340 -0.000 0.000 0.248 125 L C 2.464 179.335 176.870 0.000 0.000 1.133 125 L CA 0.189 55.015 54.840 -0.023 0.000 0.935 125 L CB 0.175 42.200 42.059 -0.055 0.000 1.266 125 L HN 0.397 nan 8.230 nan 0.000 0.535 126 G N -0.976 107.833 108.800 0.015 0.000 2.777 126 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.211 126 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.211 126 G C 1.203 176.127 174.900 0.039 0.000 1.149 126 G CA 0.518 45.626 45.100 0.013 0.000 0.785 126 G HN 0.270 nan 8.290 nan 0.000 0.536 127 S N -0.843 114.911 115.700 0.090 0.000 2.728 127 S HA 0.172 4.642 4.470 -0.000 0.000 0.257 127 S C 1.800 176.571 174.600 0.285 0.000 1.060 127 S CA 0.197 58.500 58.200 0.172 0.000 1.126 127 S CB 0.917 64.257 63.200 0.234 0.000 1.099 127 S HN 0.346 nan 8.310 nan 0.000 0.617 128 G N 1.087 109.986 108.800 0.164 0.000 3.234 128 G HA2 0.110 4.070 3.960 -0.000 0.000 0.221 128 G HA3 0.110 4.070 3.960 -0.000 0.000 0.221 128 G C 0.629 175.582 174.900 0.088 0.000 1.229 128 G CA 0.245 45.413 45.100 0.113 0.000 0.909 128 G HN 0.236 nan 8.290 nan 0.000 0.510 129 E N -0.555 119.709 120.200 0.107 0.000 2.679 129 E HA 0.060 4.410 4.350 -0.000 0.000 0.221 129 E C 1.494 178.147 176.600 0.089 0.000 0.928 129 E CA -0.109 56.334 56.400 0.070 0.000 1.296 129 E CB 0.285 30.007 29.700 0.036 0.000 1.235 129 E HN 0.324 nan 8.360 nan 0.000 0.622 130 K N 0.744 121.223 120.400 0.132 0.000 2.589 130 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 130 K C 1.832 178.503 176.600 0.119 0.000 1.040 130 K CA 0.660 57.045 56.287 0.164 0.000 0.950 130 K CB 0.101 32.712 32.500 0.185 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.088 115.654 115.700 0.070 0.000 2.371 131 S HA -0.010 4.460 4.470 -0.000 0.000 0.219 131 S C 1.952 176.536 174.600 -0.028 0.000 1.040 131 S CA 0.828 59.034 58.200 0.010 0.000 0.958 131 S CB -0.038 63.180 63.200 0.030 0.000 0.860 131 S HN 0.471 nan 8.310 nan 0.000 0.487 132 G N 0.068 108.865 108.800 -0.005 0.000 2.708 132 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.210 132 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.210 132 G C 1.237 176.123 174.900 -0.024 0.000 1.141 132 G CA 0.997 46.084 45.100 -0.021 0.000 0.788 132 G HN 0.553 nan 8.290 nan 0.000 0.531 133 S N -1.182 114.514 115.700 -0.008 0.000 2.589 133 S HA 0.241 4.711 4.470 -0.000 0.000 0.235 133 S C 2.260 176.814 174.600 -0.077 0.000 1.051 133 S CA 1.059 59.271 58.200 0.020 0.000 0.978 133 S CB -0.076 63.193 63.200 0.115 0.000 0.929 133 S HN 0.302 nan 8.310 nan 0.000 0.523 134 G N 0.869 109.546 108.800 -0.206 0.000 2.408 134 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 134 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 134 G C 1.162 175.698 174.900 -0.608 0.000 1.150 134 G CA 0.841 45.518 45.100 -0.705 0.000 0.776 134 G HN 0.591 nan 8.290 nan 0.000 0.542 135 G N -0.204 108.413 108.800 -0.306 0.000 3.337 135 G HA2 0.418 4.378 3.960 -0.000 0.000 0.246 135 G HA3 0.418 4.378 3.960 -0.000 0.000 0.246 135 G C 1.326 176.124 174.900 -0.171 0.000 1.131 135 G CA 0.994 45.958 45.100 -0.227 0.000 0.773 135 G HN 0.526 nan 8.290 nan 0.000 0.544 136 A N 1.608 124.337 122.820 -0.152 0.000 2.081 136 A HA 0.240 4.559 4.320 -0.000 0.000 0.214 136 A C 0.569 178.110 177.584 -0.073 0.000 1.158 136 A CA 1.034 53.017 52.037 -0.090 0.000 0.724 136 A CB -0.065 18.909 19.000 -0.043 0.000 0.826 136 A HN 0.333 nan 8.150 nan 0.000 0.463 137 P HA 0.061 nan 4.420 nan 0.000 0.252 137 P C 0.851 178.118 177.300 -0.056 0.000 1.211 137 P CA 0.997 64.080 63.100 -0.028 0.000 0.824 137 P CB 0.373 32.103 31.700 0.050 0.000 1.077 138 T N 0.631 115.122 114.554 -0.105 0.000 2.985 138 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 138 T C -0.647 173.986 174.700 -0.113 0.000 1.076 138 T CA 0.969 63.009 62.100 -0.100 0.000 1.135 138 T CB -1.788 67.003 68.868 -0.129 0.000 0.890 138 T HN 0.280 nan 8.240 nan 0.000 0.480 139 P HA 0.112 nan 4.420 nan 0.000 0.223 139 P C 1.288 178.408 177.300 -0.300 0.000 1.151 139 P CA 0.776 63.708 63.100 -0.280 0.000 0.787 139 P CB -0.157 31.371 31.700 -0.286 0.000 0.788 140 I N -0.748 119.737 120.570 -0.141 0.000 2.703 140 I HA 0.039 4.209 4.170 -0.000 0.000 0.259 140 I C 2.639 178.765 176.117 0.015 0.000 1.151 140 I CA 1.211 62.482 61.300 -0.048 0.000 1.470 140 I CB -0.988 36.997 38.000 -0.025 0.000 1.112 140 I HN -0.066 nan 8.210 nan 0.000 0.437 141 G N 0.841 109.638 108.800 -0.006 0.000 2.408 141 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.215 141 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.215 141 G C 1.704 176.627 174.900 0.038 0.000 1.156 141 G CA 0.212 45.321 45.100 0.016 0.000 0.793 141 G HN 0.181 nan 8.290 nan 0.000 0.535 142 M N -0.658 118.963 119.600 0.035 0.000 2.447 142 M HA 0.235 4.715 4.480 -0.000 0.000 0.264 142 M C 0.915 177.348 176.300 0.221 0.000 1.095 142 M CA 0.237 55.584 55.300 0.080 0.000 1.125 142 M CB 0.056 32.681 32.600 0.042 0.000 1.389 142 M HN 0.175 nan 8.290 nan 0.000 0.459 143 Y N 0.102 120.393 120.300 -0.014 0.000 2.314 143 Y HA 0.307 4.857 4.550 -0.000 0.000 0.359 143 Y C 1.352 177.246 175.900 -0.009 0.000 1.360 143 Y CA -0.535 57.558 58.100 -0.011 0.000 1.697 143 Y CB 0.530 38.984 38.460 -0.010 0.000 1.630 143 Y HN 0.192 nan 8.280 nan 0.000 0.583 144 A N 0.436 123.319 122.820 0.104 0.000 2.832 144 A HA -0.255 4.065 4.320 -0.000 0.000 0.280 144 A C 1.205 178.801 177.584 0.020 0.000 1.464 144 A CA 1.024 53.084 52.037 0.038 0.000 0.804 144 A CB -2.588 16.447 19.000 0.059 0.000 1.020 144 A HN 0.817 nan 8.150 nan 0.000 0.563 145 L N -2.801 118.419 121.223 -0.004 0.000 2.349 145 L HA 0.072 4.412 4.340 -0.000 0.000 0.220 145 L C 1.194 178.054 176.870 -0.018 0.000 1.130 145 L CA 1.853 56.690 54.840 -0.005 0.000 0.791 145 L CB -0.151 41.887 42.059 -0.035 0.000 0.918 145 L HN 0.448 nan 8.230 nan 0.000 0.444 146 R N 1.555 122.037 120.500 -0.030 0.000 2.287 146 R HA 0.139 4.479 4.340 -0.000 0.000 0.327 146 R C 0.373 176.665 176.300 -0.013 0.000 1.109 146 R CA -0.411 55.673 56.100 -0.025 0.000 1.013 146 R CB 0.353 30.631 30.300 -0.037 0.000 1.126 146 R HN 0.376 nan 8.270 nan 0.000 0.503 177 P HA -0.047 nan 4.420 nan 0.000 0.234 177 P C 1.432 178.731 177.300 -0.002 0.000 1.167 177 P CA 1.141 64.241 63.100 -0.000 0.000 0.763 177 P CB -0.099 31.601 31.700 0.000 0.000 0.835 178 S N -0.787 114.912 115.700 -0.002 0.000 2.461 178 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 178 S C 1.955 176.554 174.600 -0.002 0.000 1.005 178 S CA 0.061 58.259 58.200 -0.004 0.000 0.942 178 S CB -1.395 61.804 63.200 -0.002 0.000 0.776 178 S HN 0.095 nan 8.310 nan 0.000 0.514 179 L N 0.454 121.677 121.223 0.001 0.000 2.093 179 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 179 L C 2.394 179.266 176.870 0.003 0.000 1.085 179 L CA 1.088 55.931 54.840 0.005 0.000 0.755 179 L CB -0.306 41.758 42.059 0.008 0.000 0.904 179 L HN 0.422 nan 8.230 nan 0.000 0.435 180 L N -0.345 120.878 121.223 -0.000 0.000 2.046 180 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 180 L C 2.159 179.023 176.870 -0.011 0.000 1.077 180 L CA 1.817 56.655 54.840 -0.003 0.000 0.747 180 L CB -0.355 41.701 42.059 -0.005 0.000 0.896 180 L HN 0.193 nan 8.230 nan 0.000 0.432 181 L N -0.585 120.630 121.223 -0.014 0.000 2.201 181 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 181 L C 2.496 179.355 176.870 -0.019 0.000 1.105 181 L CA 1.279 56.104 54.840 -0.025 0.000 0.775 181 L CB -0.643 41.400 42.059 -0.027 0.000 0.913 181 L HN 0.433 nan 8.230 nan 0.000 0.440 182 E N 0.597 120.793 120.200 -0.007 0.000 2.274 182 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 182 E C 2.302 178.906 176.600 0.007 0.000 0.996 182 E CA 0.484 56.884 56.400 0.001 0.000 0.840 182 E CB 0.159 29.863 29.700 0.007 0.000 0.772 182 E HN 0.482 nan 8.360 nan 0.000 0.491 183 L N 0.223 121.446 121.223 0.001 0.000 2.179 183 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 183 L C 2.725 179.592 176.870 -0.006 0.000 1.096 183 L CA 0.570 55.410 54.840 -0.000 0.000 0.779 183 L CB -0.144 41.914 42.059 -0.003 0.000 0.922 183 L HN 0.096 nan 8.230 nan 0.000 0.443 184 R N -0.671 119.819 120.500 -0.017 0.000 2.081 184 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 184 R C 2.242 178.530 176.300 -0.020 0.000 1.131 184 R CA 1.316 57.398 56.100 -0.031 0.000 0.960 184 R CB 0.048 30.313 30.300 -0.059 0.000 0.856 184 R HN 0.350 nan 8.270 nan 0.000 0.436 185 Q N 0.298 120.091 119.800 -0.010 0.000 2.049 185 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 185 Q C 2.061 178.089 176.000 0.047 0.000 0.971 185 Q CA 0.836 56.641 55.803 0.004 0.000 0.833 185 Q CB -0.042 28.694 28.738 -0.003 0.000 0.896 185 Q HN 0.354 nan 8.270 nan 0.000 0.434 186 I N 1.869 122.480 120.570 0.069 0.000 2.657 186 I HA -0.219 3.951 4.170 -0.000 0.000 0.261 186 I C 1.389 177.612 176.117 0.176 0.000 1.212 186 I CA 1.202 62.596 61.300 0.156 0.000 1.453 186 I CB -0.836 37.229 38.000 0.108 0.000 1.092 186 I HN 0.147 nan 8.210 nan 0.000 0.452 187 D N 0.626 121.073 120.400 0.078 0.000 2.202 187 D HA 0.048 4.688 4.640 -0.000 0.000 0.214 187 D C 2.242 178.590 176.300 0.079 0.000 0.967 187 D CA 1.278 55.310 54.000 0.053 0.000 0.871 187 D CB 0.200 41.005 40.800 0.009 0.000 1.020 187 D HN 0.247 nan 8.370 nan 0.000 0.474 188 A N 1.156 124.005 122.820 0.048 0.000 1.929 188 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 188 A C 1.821 179.421 177.584 0.027 0.000 1.176 188 A CA 1.413 53.466 52.037 0.027 0.000 0.628 188 A CB -0.286 18.712 19.000 -0.003 0.000 0.816 188 A HN -0.006 nan 8.150 nan 0.000 0.444 189 D N -0.697 119.726 120.400 0.038 0.000 2.097 189 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 189 D C 1.413 177.675 176.300 -0.064 0.000 0.989 189 D CA 1.164 55.148 54.000 -0.027 0.000 0.827 189 D CB -0.401 40.376 40.800 -0.038 0.000 0.966 189 D HN 0.460 nan 8.370 nan 0.000 0.456 190 F N -0.125 119.791 119.950 -0.057 0.000 2.451 190 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 190 F C 2.145 177.894 175.800 -0.084 0.000 1.101 190 F CA 0.500 58.457 58.000 -0.072 0.000 1.436 190 F CB 0.064 39.025 39.000 -0.065 0.000 1.074 190 F HN -0.055 nan 8.300 nan 0.000 0.553 191 M N -1.386 118.266 119.600 0.086 0.000 2.476 191 M HA 0.029 4.509 4.480 -0.000 0.000 0.262 191 M C 2.039 178.329 176.300 -0.017 0.000 1.111 191 M CA 0.762 56.082 55.300 0.034 0.000 1.127 191 M CB -0.935 31.688 32.600 0.039 0.000 1.376 191 M HN 0.200 nan 8.290 nan 0.000 0.465 192 L N 0.925 122.120 121.223 -0.047 0.000 2.095 192 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 192 L C 2.150 178.962 176.870 -0.096 0.000 1.080 192 L CA 1.716 56.508 54.840 -0.081 0.000 0.759 192 L CB -0.497 41.511 42.059 -0.085 0.000 0.914 192 L HN 0.049 nan 8.230 nan 0.000 0.439 193 K N -0.432 119.888 120.400 -0.133 0.000 2.152 193 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 193 K C 2.040 178.542 176.600 -0.162 0.000 1.048 193 K CA 1.544 57.731 56.287 -0.167 0.000 0.933 193 K CB -0.875 31.465 32.500 -0.267 0.000 0.721 193 K HN 0.330 nan 8.250 nan 0.000 0.447 194 V N 1.433 121.247 119.914 -0.166 0.000 2.283 194 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 194 V C 2.581 178.667 176.094 -0.014 0.000 1.039 194 V CA 1.917 64.092 62.300 -0.209 0.000 1.016 194 V CB -0.525 31.206 31.823 -0.153 0.000 0.650 194 V HN 0.413 nan 8.190 nan 0.000 0.449 195 E N 0.515 120.731 120.200 0.026 0.000 2.070 195 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 195 E C 2.198 178.843 176.600 0.075 0.000 1.004 195 E CA 1.876 58.335 56.400 0.098 0.000 0.805 195 E CB -0.237 29.392 29.700 -0.119 0.000 0.744 195 E HN 0.561 nan 8.360 nan 0.000 0.451 196 L N 0.365 121.596 121.223 0.012 0.000 2.027 196 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 196 L C 2.817 179.743 176.870 0.092 0.000 1.074 196 L CA 1.030 55.891 54.840 0.034 0.000 0.745 196 L CB -0.636 41.419 42.059 -0.007 0.000 0.898 196 L HN 0.276 nan 8.230 nan 0.000 0.433 197 A N -0.306 122.566 122.820 0.086 0.000 1.908 197 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 197 A C 2.360 180.087 177.584 0.240 0.000 1.181 197 A CA 2.388 54.522 52.037 0.162 0.000 0.627 197 A CB -0.916 18.207 19.000 0.206 0.000 0.818 197 A HN 0.391 nan 8.150 nan 0.000 0.445 198 T N -0.115 114.586 114.554 0.246 0.000 2.708 198 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 198 T C 2.044 176.846 174.700 0.170 0.000 1.037 198 T CA 1.977 64.214 62.100 0.228 0.000 1.146 198 T CB -0.577 68.425 68.868 0.223 0.000 0.865 198 T HN 0.603 nan 8.240 nan 0.000 0.435 199 T N 1.179 115.827 114.554 0.157 0.000 2.652 199 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 199 T C 1.817 176.583 174.700 0.110 0.000 1.039 199 T CA 1.366 63.538 62.100 0.120 0.000 1.153 199 T CB -0.533 68.395 68.868 0.100 0.000 0.863 199 T HN 0.442 nan 8.240 nan 0.000 0.428 200 H N 0.972 120.079 119.070 0.060 0.000 2.293 200 H HA -0.029 4.526 4.556 -0.000 0.000 0.300 200 H C 2.408 177.767 175.328 0.052 0.000 1.082 200 H CA 1.476 57.554 56.048 0.050 0.000 1.308 200 H CB -0.645 29.145 29.762 0.047 0.000 1.375 200 H HN 0.197 nan 8.280 nan 0.000 0.495 201 L N 1.311 122.701 121.223 0.278 0.000 2.021 201 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 201 L C 2.960 179.891 176.870 0.101 0.000 1.074 201 L CA 2.522 57.477 54.840 0.192 0.000 0.760 201 L CB -1.123 41.023 42.059 0.144 0.000 0.889 201 L HN 0.467 nan 8.230 nan 0.000 0.433 202 S N -2.371 113.373 115.700 0.074 0.000 2.365 202 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 202 S C 1.923 176.533 174.600 0.016 0.000 1.039 202 S CA 1.966 60.191 58.200 0.041 0.000 1.033 202 S CB -1.432 61.790 63.200 0.038 0.000 0.887 202 S HN 0.582 nan 8.310 nan 0.000 0.447 203 T N 2.876 117.418 114.554 -0.020 0.000 2.580 203 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 203 T C 1.960 176.638 174.700 -0.038 0.000 1.063 203 T CA 1.808 63.868 62.100 -0.067 0.000 1.170 203 T CB -0.487 68.264 68.868 -0.194 0.000 0.863 203 T HN 0.229 nan 8.240 nan 0.000 0.418 204 M N 0.795 120.386 119.600 -0.016 0.000 2.089 204 M HA -0.133 4.347 4.480 -0.000 0.000 0.257 204 M C 2.476 178.801 176.300 0.042 0.000 1.071 204 M CA 1.435 56.764 55.300 0.049 0.000 1.096 204 M CB -1.445 31.238 32.600 0.138 0.000 1.330 204 M HN 0.154 nan 8.290 nan 0.000 0.403 205 V N 0.050 119.988 119.914 0.040 0.000 2.233 205 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 205 V C 2.401 178.512 176.094 0.029 0.000 1.050 205 V CA 2.044 64.363 62.300 0.031 0.000 1.010 205 V CB -0.811 31.028 31.823 0.028 0.000 0.637 205 V HN 0.462 nan 8.190 nan 0.000 0.444 206 R N 0.331 120.846 120.500 0.024 0.000 2.103 206 R HA -0.206 4.133 4.340 -0.000 0.000 0.242 206 R C 2.436 178.757 176.300 0.035 0.000 1.142 206 R CA 1.622 57.737 56.100 0.025 0.000 0.960 206 R CB -0.783 29.527 30.300 0.016 0.000 0.858 206 R HN 0.565 nan 8.270 nan 0.000 0.439 207 A N 0.822 123.660 122.820 0.031 0.000 1.883 207 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 207 A C 2.422 180.043 177.584 0.062 0.000 1.186 207 A CA 1.750 53.811 52.037 0.040 0.000 0.624 207 A CB -0.668 18.351 19.000 0.031 0.000 0.822 207 A HN 0.136 nan 8.150 nan 0.000 0.444 208 V N 0.875 120.824 119.914 0.060 0.000 2.343 208 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 208 V C 2.456 178.612 176.094 0.102 0.000 1.051 208 V CA 1.729 64.074 62.300 0.075 0.000 1.036 208 V CB -0.819 31.032 31.823 0.047 0.000 0.654 208 V HN 0.514 nan 8.190 nan 0.000 0.451 209 I N 1.037 121.653 120.570 0.076 0.000 2.091 209 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 209 I C 2.397 178.602 176.117 0.148 0.000 1.061 209 I CA 2.450 63.802 61.300 0.087 0.000 1.317 209 I CB -1.843 36.189 38.000 0.054 0.000 1.031 209 I HN 0.489 nan 8.210 nan 0.000 0.401 210 N N 1.372 120.141 118.700 0.115 0.000 2.011 210 N HA -0.232 4.508 4.740 -0.000 0.000 0.199 210 N C 1.905 177.507 175.510 0.155 0.000 1.047 210 N CA 2.581 55.703 53.050 0.119 0.000 0.863 210 N CB -0.312 38.224 38.487 0.082 0.000 1.056 210 N HN 0.326 nan 8.380 nan 0.000 0.427 211 A N -0.793 122.112 122.820 0.141 0.000 1.915 211 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 211 A C 2.308 180.019 177.584 0.211 0.000 1.198 211 A CA 2.024 54.149 52.037 0.147 0.000 0.647 211 A CB -1.563 17.512 19.000 0.125 0.000 0.825 211 A HN 0.706 nan 8.150 nan 0.000 0.456 212 Y N 0.264 120.640 120.300 0.127 0.000 2.109 212 Y HA -0.130 4.420 4.550 -0.000 0.000 0.285 212 Y C 2.057 178.125 175.900 0.281 0.000 1.131 212 Y CA 1.886 60.096 58.100 0.184 0.000 1.121 212 Y CB -0.382 38.164 38.460 0.143 0.000 0.987 212 Y HN 0.202 nan 8.280 nan 0.000 0.495 213 L N -0.435 121.051 121.223 0.438 0.000 2.197 213 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 213 L C 2.064 179.175 176.870 0.401 0.000 1.095 213 L CA 0.974 56.022 54.840 0.346 0.000 0.764 213 L CB -0.665 41.550 42.059 0.261 0.000 0.897 213 L HN 0.341 nan 8.230 nan 0.000 0.436 214 L N -0.869 120.511 121.223 0.262 0.000 2.071 214 L HA -0.072 4.268 4.340 -0.000 0.000 0.201 214 L C 2.291 179.196 176.870 0.059 0.000 1.076 214 L CA 1.557 56.493 54.840 0.160 0.000 0.755 214 L CB -1.102 41.013 42.059 0.093 0.000 0.915 214 L HN 0.236 nan 8.230 nan 0.000 0.445 215 N N -0.700 118.017 118.700 0.029 0.000 2.081 215 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 215 N C 1.627 176.981 175.510 -0.259 0.000 1.053 215 N CA 1.553 54.544 53.050 -0.098 0.000 0.846 215 N CB -0.501 37.967 38.487 -0.031 0.000 1.032 215 N HN 0.557 nan 8.380 nan 0.000 0.431 216 W N 3.083 124.180 121.300 -0.338 0.000 1.985 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.345 216 W C 1.424 177.762 176.519 -0.301 0.000 1.768 216 W CA 2.414 59.469 57.345 -0.482 0.000 2.024 216 W CB -1.520 27.412 29.460 -0.881 0.000 0.927 216 W HN 0.206 nan 8.180 nan 0.000 0.463 217 K N 1.512 121.225 120.400 -1.144 0.000 2.127 217 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 217 K C 2.039 178.383 176.600 -0.428 0.000 1.047 217 K CA 2.364 58.065 56.287 -0.977 0.000 0.927 217 K CB -0.742 30.968 32.500 -1.317 0.000 0.716 217 K HN 0.414 nan 8.250 nan 0.000 0.450 218 K N 0.451 120.641 120.400 -0.350 0.000 2.148 218 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 218 K C 2.093 178.637 176.600 -0.093 0.000 1.050 218 K CA 0.943 57.118 56.287 -0.185 0.000 0.942 218 K CB -0.149 32.262 32.500 -0.149 0.000 0.724 218 K HN -0.007 nan 8.250 nan 0.000 0.446 219 L N 0.477 121.660 121.223 -0.066 0.000 2.083 219 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 219 L C 1.942 178.840 176.870 0.046 0.000 1.083 219 L CA 1.591 56.443 54.840 0.020 0.000 0.752 219 L CB -0.325 41.778 42.059 0.072 0.000 0.899 219 L HN 0.115 nan 8.230 nan 0.000 0.433 220 I N -2.567 118.025 120.570 0.038 0.000 2.731 220 I HA -0.019 4.151 4.170 -0.000 0.000 0.260 220 I C 1.169 177.297 176.117 0.018 0.000 1.138 220 I CA 0.603 61.942 61.300 0.064 0.000 1.461 220 I CB -0.174 37.894 38.000 0.113 0.000 1.128 220 I HN 0.083 nan 8.210 nan 0.000 0.438 221 Q N 2.325 122.102 119.800 -0.037 0.000 2.626 221 Q HA 0.268 4.608 4.340 -0.000 0.000 0.239 221 Q C -1.846 174.122 176.000 -0.052 0.000 1.101 221 Q CA -1.418 54.357 55.803 -0.046 0.000 0.918 221 Q CB 1.341 30.029 28.738 -0.083 0.000 1.151 221 Q HN 0.212 nan 8.270 nan 0.000 0.531 222 P HA 0.092 nan 4.420 nan 0.000 0.251 222 P C 0.515 177.804 177.300 -0.018 0.000 1.223 222 P CA 0.292 63.380 63.100 -0.019 0.000 0.796 222 P CB 0.608 32.313 31.700 0.009 0.000 1.068 223 R N -1.859 118.632 120.500 -0.015 0.000 2.517 223 R HA 0.162 4.502 4.340 -0.000 0.000 0.265 223 R C 0.730 177.024 176.300 -0.009 0.000 0.921 223 R CA 0.548 56.642 56.100 -0.010 0.000 1.054 223 R CB 0.261 30.562 30.300 0.002 0.000 1.340 223 R HN -0.031 nan 8.270 nan 0.000 0.551 224 T N -0.039 114.507 114.554 -0.013 0.000 13.608 224 T HA -0.322 4.028 4.350 -0.000 0.000 0.419 224 T C 1.087 175.801 174.700 0.024 0.000 1.441 224 T CA 2.458 64.554 62.100 -0.007 0.000 2.350 224 T CB -1.511 67.346 68.868 -0.018 0.000 2.789 224 T HN 0.559 nan 8.240 nan 0.000 0.511 225 G N 0.093 108.918 108.800 0.041 0.000 2.143 225 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 225 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 225 G C 0.699 175.723 174.900 0.207 0.000 0.991 225 G CA 1.468 46.637 45.100 0.115 0.000 0.689 225 G HN 1.817 nan 8.290 nan 0.000 0.522 226 T N -1.489 113.133 114.554 0.114 0.000 3.113 226 T HA 0.159 4.509 4.350 -0.000 0.000 0.256 226 T C 1.569 176.339 174.700 0.118 0.000 1.131 226 T CA 1.185 63.355 62.100 0.116 0.000 1.074 226 T CB -0.241 68.652 68.868 0.042 0.000 0.944 226 T HN 0.495 nan 8.240 nan 0.000 0.516 227 D N 0.288 120.721 120.400 0.055 0.000 2.407 227 D HA -0.124 4.516 4.640 -0.000 0.000 0.234 227 D C 0.794 177.031 176.300 -0.105 0.000 1.029 227 D CA 0.430 54.403 54.000 -0.046 0.000 0.937 227 D CB -0.834 39.905 40.800 -0.103 0.000 0.882 227 D HN 0.523 nan 8.370 nan 0.000 0.531 228 H N -0.357 118.705 119.070 -0.014 0.000 2.572 228 H HA 0.170 4.726 4.556 -0.000 0.000 0.278 228 H C 1.007 176.328 175.328 -0.011 0.000 1.050 228 H CA 0.219 56.260 56.048 -0.012 0.000 1.168 228 H CB 0.111 29.867 29.762 -0.011 0.000 1.316 228 H HN 0.138 nan 8.280 nan 0.000 0.610 229 M N -0.115 119.519 119.600 0.056 0.000 2.618 229 M HA 0.002 4.482 4.480 -0.000 0.000 0.240 229 M C 1.123 177.428 176.300 0.008 0.000 1.123 229 M CA 0.390 55.708 55.300 0.030 0.000 1.060 229 M CB 0.016 32.626 32.600 0.016 0.000 1.535 229 M HN 0.207 nan 8.290 nan 0.000 0.507 230 V N -2.178 117.732 119.914 -0.006 0.000 3.263 230 V HA 0.093 4.213 4.120 -0.000 0.000 0.248 230 V C 1.229 177.320 176.094 -0.006 0.000 1.145 230 V CA 0.389 62.678 62.300 -0.018 0.000 1.107 230 V CB 0.071 31.867 31.823 -0.046 0.000 0.797 230 V HN 0.228 nan 8.190 nan 0.000 0.467 231 S N 0.000 115.707 115.700 0.011 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 0.025 0.000 1.107 231 S CB 0.000 63.230 63.200 0.050 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517