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_e 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 0.477 123.304 122.820 0.012 0.000 1.841 7 A HA 0.114 4.434 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 1.652 53.697 52.037 0.014 0.000 0.611 7 A CB -0.794 18.214 19.000 0.013 0.000 0.835 7 A HN 0.589 nan 8.150 nan 0.000 0.443 8 L N -0.265 120.969 121.223 0.019 0.000 2.046 8 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 8 L C 2.508 179.394 176.870 0.027 0.000 1.077 8 L CA 1.260 56.114 54.840 0.024 0.000 0.747 8 L CB -0.421 41.650 42.059 0.020 0.000 0.896 8 L HN 0.443 nan 8.230 nan 0.000 0.432 9 I N -0.693 119.889 120.570 0.019 0.000 2.208 9 I HA -0.368 3.802 4.170 -0.000 0.000 0.245 9 I C 2.499 178.631 176.117 0.024 0.000 1.097 9 I CA 1.463 62.773 61.300 0.016 0.000 1.363 9 I CB -0.390 37.615 38.000 0.009 0.000 1.051 9 I HN 0.408 nan 8.210 nan 0.000 0.413 10 Q N 0.434 120.250 119.800 0.028 0.000 2.230 10 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 10 Q C 1.920 177.951 176.000 0.052 0.000 0.963 10 Q CA 0.986 56.810 55.803 0.035 0.000 0.866 10 Q CB -0.156 28.599 28.738 0.029 0.000 0.931 10 Q HN 0.572 nan 8.270 nan 0.000 0.452 11 N N 0.942 119.674 118.700 0.053 0.000 2.166 11 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 11 N C 1.902 177.480 175.510 0.113 0.000 1.019 11 N CA 1.017 54.108 53.050 0.068 0.000 0.856 11 N CB -0.327 38.194 38.487 0.056 0.000 0.993 11 N HN 0.248 nan 8.380 nan 0.000 0.426 12 L N 0.496 121.791 121.223 0.120 0.000 1.988 12 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 12 L C 2.558 179.581 176.870 0.255 0.000 1.071 12 L CA 0.935 55.897 54.840 0.202 0.000 0.744 12 L CB -0.547 41.548 42.059 0.060 0.000 0.893 12 L HN 0.109 nan 8.230 nan 0.000 0.433 13 R N 0.217 120.784 120.500 0.111 0.000 2.170 13 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 13 R C 1.855 178.249 176.300 0.158 0.000 1.145 13 R CA 1.694 57.856 56.100 0.105 0.000 0.984 13 R CB -0.204 30.128 30.300 0.053 0.000 0.869 13 R HN 0.426 nan 8.270 nan 0.000 0.455 14 D N -0.408 120.077 120.400 0.140 0.000 2.087 14 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 14 D C 1.716 178.079 176.300 0.104 0.000 0.980 14 D CA 1.871 55.935 54.000 0.107 0.000 0.849 14 D CB -0.109 40.735 40.800 0.073 0.000 1.001 14 D HN 0.273 nan 8.370 nan 0.000 0.452 15 S N -0.632 115.126 115.700 0.097 0.000 2.493 15 S HA -0.187 4.282 4.470 -0.000 0.000 0.243 15 S C 1.924 176.423 174.600 -0.168 0.000 0.991 15 S CA 0.763 58.950 58.200 -0.023 0.000 0.957 15 S CB -0.626 62.542 63.200 -0.054 0.000 0.756 15 S HN 0.300 nan 8.310 nan 0.000 0.521 16 Y N 2.610 122.925 120.300 0.025 0.000 2.262 16 Y HA 0.033 4.583 4.550 -0.000 0.000 0.295 16 Y C 3.182 179.102 175.900 0.033 0.000 1.121 16 Y CA 1.359 59.474 58.100 0.026 0.000 1.144 16 Y CB -0.910 37.563 38.460 0.022 0.000 1.043 16 Y HN 0.469 nan 8.280 nan 0.000 0.528 17 T N -2.153 112.499 114.554 0.164 0.000 2.962 17 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 17 T C 1.365 176.110 174.700 0.075 0.000 1.088 17 T CA 1.129 63.298 62.100 0.115 0.000 1.127 17 T CB -0.116 68.816 68.868 0.106 0.000 0.883 17 T HN 0.150 nan 8.240 nan 0.000 0.493 18 E N 2.088 122.314 120.200 0.042 0.000 2.482 18 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 18 E C 0.856 177.453 176.600 -0.004 0.000 1.047 18 E CA 0.765 57.176 56.400 0.018 0.000 0.869 18 E CB -0.119 29.581 29.700 0.001 0.000 0.836 18 E HN 0.819 nan 8.360 nan 0.000 0.520 19 T N -0.983 113.558 114.554 -0.021 0.000 3.514 19 T HA 0.450 4.800 4.350 -0.000 0.000 0.259 19 T C -0.350 174.360 174.700 0.017 0.000 1.466 19 T CA -0.597 61.486 62.100 -0.029 0.000 1.562 19 T CB -0.222 68.585 68.868 -0.102 0.000 0.924 19 T HN -0.014 nan 8.240 nan 0.000 0.678 20 S N -0.333 115.399 115.700 0.053 0.000 2.816 20 S HA 0.564 5.034 4.470 -0.000 0.000 0.282 20 S C -0.737 173.931 174.600 0.114 0.000 0.867 20 S CA -0.565 57.690 58.200 0.092 0.000 0.886 20 S CB 0.206 63.462 63.200 0.092 0.000 1.115 20 S HN 1.614 nan 8.310 nan 0.000 0.485 21 S N 1.083 116.871 115.700 0.147 0.000 2.660 21 S HA 0.602 5.072 4.470 -0.000 0.000 0.264 21 S C 0.129 174.882 174.600 0.254 0.000 1.131 21 S CA -0.447 57.869 58.200 0.194 0.000 0.846 21 S CB -0.105 63.195 63.200 0.166 0.000 1.151 21 S HN 1.717 nan 8.310 nan 0.000 0.486 22 F N 2.107 122.150 119.950 0.156 0.000 2.154 22 F HA 0.052 4.579 4.527 -0.000 0.000 0.301 22 F C 2.466 178.306 175.800 0.066 0.000 1.087 22 F CA 2.225 60.321 58.000 0.160 0.000 1.274 22 F CB -0.977 38.101 39.000 0.131 0.000 1.009 22 F HN 0.811 nan 8.300 nan 0.000 0.485 23 A N 0.015 122.842 122.820 0.012 0.000 1.917 23 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 23 A C 2.319 179.796 177.584 -0.178 0.000 1.182 23 A CA 2.421 54.379 52.037 -0.133 0.000 0.633 23 A CB -1.412 17.582 19.000 -0.010 0.000 0.819 23 A HN 0.307 nan 8.150 nan 0.000 0.448 24 V N 0.553 120.441 119.914 -0.043 0.000 2.283 24 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 24 V C 2.382 178.475 176.094 -0.002 0.000 1.039 24 V CA 1.590 63.892 62.300 0.004 0.000 1.016 24 V CB -0.726 31.214 31.823 0.195 0.000 0.650 24 V HN 0.521 nan 8.190 nan 0.000 0.449 25 I N -0.011 120.658 120.570 0.166 0.000 2.335 25 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 25 I C 2.534 178.536 176.117 -0.193 0.000 1.129 25 I CA 1.266 62.717 61.300 0.251 0.000 1.402 25 I CB -1.400 36.686 38.000 0.143 0.000 1.069 25 I HN 0.385 nan 8.210 nan 0.000 0.424 26 E N 1.122 121.049 120.200 -0.456 0.000 2.160 26 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 26 E C 1.929 178.255 176.600 -0.457 0.000 0.991 26 E CA 0.975 57.018 56.400 -0.595 0.000 0.810 26 E CB 0.045 29.242 29.700 -0.838 0.000 0.742 26 E HN 0.601 nan 8.360 nan 0.000 0.466 27 E N -1.162 118.715 120.200 -0.538 0.000 2.285 27 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 27 E C 1.777 177.981 176.600 -0.659 0.000 0.997 27 E CA 0.318 56.350 56.400 -0.612 0.000 0.845 27 E CB -0.056 29.212 29.700 -0.720 0.000 0.782 27 E HN 0.379 nan 8.360 nan 0.000 0.491 28 W N 1.091 122.249 121.300 -0.238 0.000 2.441 28 W HA 0.058 4.718 4.660 -0.000 0.000 0.302 28 W C 2.589 178.978 176.519 -0.216 0.000 1.191 28 W CA 0.573 57.792 57.345 -0.210 0.000 1.327 28 W CB -0.380 28.942 29.460 -0.231 0.000 1.128 28 W HN 0.008 nan 8.180 nan 0.000 0.522 29 A N 1.044 123.816 122.820 -0.081 0.000 1.865 29 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 29 A C 2.114 179.636 177.584 -0.102 0.000 1.191 29 A CA 2.730 54.692 52.037 -0.125 0.000 0.623 29 A CB -1.382 17.487 19.000 -0.219 0.000 0.826 29 A HN 0.202 nan 8.150 nan 0.000 0.444 30 A N -0.671 122.053 122.820 -0.160 0.000 1.902 30 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 30 A C 2.429 179.938 177.584 -0.125 0.000 1.181 30 A CA 2.008 53.959 52.037 -0.143 0.000 0.623 30 A CB -1.414 17.474 19.000 -0.187 0.000 0.818 30 A HN 0.744 nan 8.150 nan 0.000 0.443 31 G N -0.544 108.160 108.800 -0.160 0.000 2.433 31 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 31 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 31 G C 1.584 176.458 174.900 -0.043 0.000 1.186 31 G CA 1.809 46.834 45.100 -0.125 0.000 0.779 31 G HN 0.800 nan 8.290 nan 0.000 0.543 32 T N -0.944 113.609 114.554 -0.002 0.000 3.317 32 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 32 T C 1.901 176.601 174.700 -0.001 0.000 1.106 32 T CA 0.556 62.668 62.100 0.020 0.000 0.986 32 T CB 0.116 69.014 68.868 0.050 0.000 1.010 32 T HN 0.234 nan 8.240 nan 0.000 0.560 33 L N -0.198 121.013 121.223 -0.020 0.000 2.121 33 L HA 0.174 4.514 4.340 -0.000 0.000 0.200 33 L C 2.775 179.637 176.870 -0.014 0.000 1.077 33 L CA 0.645 55.474 54.840 -0.018 0.000 0.766 33 L CB -0.333 41.707 42.059 -0.032 0.000 0.931 33 L HN 0.214 nan 8.230 nan 0.000 0.452 34 Q N 0.117 119.903 119.800 -0.022 0.000 2.187 34 Q HA -0.239 4.101 4.340 -0.000 0.000 0.199 34 Q C 1.825 177.818 176.000 -0.011 0.000 0.957 34 Q CA 1.430 57.221 55.803 -0.019 0.000 0.857 34 Q CB -0.316 28.405 28.738 -0.028 0.000 0.929 34 Q HN 0.654 nan 8.270 nan 0.000 0.453 35 E N 0.952 121.146 120.200 -0.010 0.000 2.396 35 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 35 E C 1.829 178.433 176.600 0.007 0.000 1.023 35 E CA 0.519 56.919 56.400 -0.001 0.000 0.857 35 E CB -0.222 29.480 29.700 0.004 0.000 0.775 35 E HN 0.545 nan 8.360 nan 0.000 0.525 36 I N 1.049 121.623 120.570 0.007 0.000 2.454 36 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 36 I C 2.243 178.367 176.117 0.012 0.000 1.156 36 I CA 0.766 62.074 61.300 0.013 0.000 1.433 36 I CB -0.228 37.780 38.000 0.013 0.000 1.082 36 I HN 0.064 nan 8.210 nan 0.000 0.432 37 E N 0.903 121.107 120.200 0.006 0.000 2.085 37 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 37 E C 2.262 178.866 176.600 0.006 0.000 0.994 37 E CA 1.463 57.865 56.400 0.003 0.000 0.801 37 E CB -0.468 29.231 29.700 -0.002 0.000 0.743 37 E HN 0.556 nan 8.360 nan 0.000 0.453 38 G N 0.804 109.609 108.800 0.009 0.000 2.501 38 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 38 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 38 G C 1.610 176.525 174.900 0.025 0.000 1.114 38 G CA 0.583 45.692 45.100 0.015 0.000 0.757 38 G HN 0.220 nan 8.290 nan 0.000 0.559 39 I N 0.282 120.868 120.570 0.027 0.000 2.810 39 I HA 0.155 4.325 4.170 -0.000 0.000 0.262 39 I C 2.977 179.117 176.117 0.040 0.000 1.131 39 I CA 0.619 61.945 61.300 0.045 0.000 1.453 39 I CB -0.149 37.879 38.000 0.046 0.000 1.161 39 I HN 0.102 nan 8.210 nan 0.000 0.444 40 A N 1.060 123.893 122.820 0.022 0.000 2.186 40 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 40 A C 2.226 179.797 177.584 -0.022 0.000 1.159 40 A CA 1.430 53.470 52.037 0.005 0.000 0.680 40 A CB -0.292 18.709 19.000 0.002 0.000 0.787 40 A HN 0.234 nan 8.150 nan 0.000 0.467 41 K N -0.848 119.547 120.400 -0.009 0.000 2.121 41 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 41 K C 2.218 178.811 176.600 -0.012 0.000 1.041 41 K CA 0.995 57.270 56.287 -0.020 0.000 0.969 41 K CB -0.748 31.751 32.500 -0.002 0.000 0.799 41 K HN 0.344 nan 8.250 nan 0.000 0.456 42 A N 1.804 124.644 122.820 0.033 0.000 2.194 42 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 42 A C 2.102 179.736 177.584 0.084 0.000 1.162 42 A CA 1.899 53.984 52.037 0.080 0.000 0.674 42 A CB -0.460 18.621 19.000 0.136 0.000 0.789 42 A HN 0.335 nan 8.150 nan 0.000 0.470 43 A N -0.178 122.656 122.820 0.023 0.000 1.903 43 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 43 A C 2.470 179.809 177.584 -0.409 0.000 1.387 43 A CA 1.458 53.488 52.037 -0.011 0.000 0.604 43 A CB -1.464 17.518 19.000 -0.030 0.000 1.043 43 A HN 1.243 nan 8.150 nan 0.000 0.481 44 A N -0.193 122.262 122.820 -0.607 0.000 2.067 44 A HA -0.302 4.018 4.320 -0.000 0.000 0.224 44 A C 1.793 179.237 177.584 -0.234 0.000 1.172 44 A CA 2.294 53.979 52.037 -0.587 0.000 0.662 44 A CB -0.797 18.043 19.000 -0.266 0.000 0.814 44 A HN 0.723 nan 8.150 nan 0.000 0.468 45 E N -0.675 119.467 120.200 -0.096 0.000 2.028 45 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 45 E C 2.377 179.024 176.600 0.077 0.000 0.984 45 E CA 0.898 57.303 56.400 0.007 0.000 0.800 45 E CB -0.305 29.409 29.700 0.023 0.000 0.758 45 E HN 0.632 nan 8.360 nan 0.000 0.448 46 A N 1.148 124.055 122.820 0.145 0.000 2.019 46 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 46 A C 1.589 179.311 177.584 0.230 0.000 1.164 46 A CA 1.485 53.629 52.037 0.179 0.000 0.644 46 A CB -0.641 18.463 19.000 0.173 0.000 0.805 46 A HN 0.205 nan 8.150 nan 0.000 0.449 47 H N -0.441 118.641 119.070 0.021 0.000 2.276 47 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 47 H C 2.444 177.784 175.328 0.021 0.000 1.073 47 H CA 1.036 57.096 56.048 0.020 0.000 1.311 47 H CB -1.137 28.638 29.762 0.022 0.000 1.379 47 H HN 0.397 nan 8.280 nan 0.000 0.494 48 G N 0.429 109.330 108.800 0.170 0.000 2.475 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.220 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.220 48 G C 1.725 176.671 174.900 0.076 0.000 1.125 48 G CA 1.482 46.638 45.100 0.094 0.000 0.755 48 G HN 0.335 nan 8.290 nan 0.000 0.565 49 V N 1.028 120.990 119.914 0.079 0.000 2.548 49 V HA -0.031 4.089 4.120 -0.000 0.000 0.249 49 V C 2.670 178.792 176.094 0.047 0.000 1.055 49 V CA 1.025 63.360 62.300 0.058 0.000 1.065 49 V CB -0.241 31.614 31.823 0.054 0.000 0.681 49 V HN 0.417 nan 8.190 nan 0.000 0.462 50 I N -0.326 120.272 120.570 0.047 0.000 2.493 50 I HA -0.171 3.999 4.170 -0.000 0.000 0.254 50 I C 2.661 178.797 176.117 0.031 0.000 1.160 50 I CA 1.184 62.499 61.300 0.024 0.000 1.445 50 I CB -0.441 37.559 38.000 -0.001 0.000 1.086 50 I HN 0.236 nan 8.210 nan 0.000 0.433 51 R N 0.973 121.502 120.500 0.049 0.000 2.115 51 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 51 R C 1.889 178.235 176.300 0.077 0.000 1.111 51 R CA 1.164 57.303 56.100 0.065 0.000 0.976 51 R CB -0.255 30.086 30.300 0.068 0.000 0.870 51 R HN 0.489 nan 8.270 nan 0.000 0.445 52 N N -0.094 118.641 118.700 0.059 0.000 2.300 52 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 52 N C 1.510 177.042 175.510 0.037 0.000 1.016 52 N CA 1.009 54.093 53.050 0.058 0.000 0.876 52 N CB -0.006 38.507 38.487 0.043 0.000 0.979 52 N HN 0.043 nan 8.380 nan 0.000 0.432 53 S N 0.203 115.913 115.700 0.016 0.000 2.388 53 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 53 S C 2.009 176.573 174.600 -0.060 0.000 1.034 53 S CA 0.804 58.995 58.200 -0.015 0.000 0.963 53 S CB -0.276 62.919 63.200 -0.008 0.000 0.827 53 S HN 0.306 nan 8.310 nan 0.000 0.481 54 T N 0.226 114.756 114.554 -0.039 0.000 2.833 54 T HA -0.033 4.317 4.350 -0.000 0.000 0.269 54 T C -0.315 174.255 174.700 -0.217 0.000 1.054 54 T CA 1.192 63.241 62.100 -0.085 0.000 1.135 54 T CB -0.156 68.718 68.868 0.011 0.000 0.869 54 T HN 0.321 nan 8.240 nan 0.000 0.466 55 Y N 0.093 120.398 120.300 0.008 0.000 2.541 55 Y HA 0.524 5.074 4.550 -0.000 0.000 0.350 55 Y C 0.231 176.136 175.900 0.008 0.000 1.075 55 Y CA -1.162 56.943 58.100 0.008 0.000 1.302 55 Y CB 1.369 39.833 38.460 0.007 0.000 1.094 55 Y HN 0.006 nan 8.280 nan 0.000 0.579 56 G N 3.035 111.882 108.800 0.078 0.000 4.132 56 G HA2 0.106 4.066 3.960 -0.000 0.000 0.269 56 G HA3 0.106 4.066 3.960 -0.000 0.000 0.269 56 G C -0.932 173.978 174.900 0.017 0.000 2.594 56 G CA -0.945 44.201 45.100 0.076 0.000 0.600 56 G HN 0.389 nan 8.290 nan 0.000 0.341 57 R N 1.730 122.262 120.500 0.054 0.000 2.501 57 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 57 R C 1.221 177.524 176.300 0.005 0.000 0.913 57 R CA 0.999 57.104 56.100 0.010 0.000 1.104 57 R CB -0.085 30.281 30.300 0.109 0.000 0.901 57 R HN 1.637 nan 8.270 nan 0.000 0.407 58 A N 2.698 125.504 122.820 -0.023 0.000 6.544 58 A HA -0.271 4.049 4.320 -0.000 0.000 0.333 58 A C 0.044 177.627 177.584 -0.003 0.000 1.988 58 A CA 1.419 53.448 52.037 -0.013 0.000 1.009 58 A CB -0.475 18.523 19.000 -0.004 0.000 1.143 58 A HN 0.893 nan 8.150 nan 0.000 0.450 59 Q N -3.206 116.594 119.800 -0.001 0.000 3.025 59 Q HA 0.505 4.845 4.340 -0.000 0.000 0.333 59 Q C -0.667 175.334 176.000 0.003 0.000 0.808 59 Q CA 0.114 55.918 55.803 0.002 0.000 0.927 59 Q CB 0.326 29.065 28.738 0.001 0.000 1.413 59 Q HN 2.365 nan 8.270 nan 0.000 0.486 60 A N 1.025 123.847 122.820 0.004 0.000 2.610 60 A HA 0.368 4.688 4.320 -0.000 0.000 0.291 60 A C -0.068 177.519 177.584 0.006 0.000 1.116 60 A CA 0.849 52.889 52.037 0.005 0.000 0.963 60 A CB 0.340 19.343 19.000 0.005 0.000 1.220 60 A HN 0.565 nan 8.150 nan 0.000 0.530 61 E N 0.353 120.555 120.200 0.004 0.000 9.128 61 E HA -0.216 4.134 4.350 -0.000 0.000 0.466 61 E C -0.934 175.668 176.600 0.004 0.000 1.362 61 E CA 1.223 57.626 56.400 0.004 0.000 2.366 61 E CB -0.501 29.206 29.700 0.012 0.000 1.025 61 E HN 0.484 nan 8.360 nan 0.000 0.333 62 K N 0.628 121.028 120.400 -0.000 0.000 1.032 62 K HA -0.005 4.315 4.320 -0.000 0.000 1.058 62 K C -1.078 175.516 176.600 -0.011 0.000 0.527 62 K CA 0.746 57.031 56.287 -0.003 0.000 0.772 62 K CB -0.824 31.677 32.500 0.001 0.000 3.528 62 K HN 0.578 nan 8.250 nan 0.000 0.104 63 S N 3.491 119.179 115.700 -0.020 0.000 4.588 63 S HA -0.152 4.317 4.470 -0.000 0.000 0.498 63 S C -1.622 172.962 174.600 -0.026 0.000 0.720 63 S CA 0.182 58.363 58.200 -0.031 0.000 1.257 63 S CB -0.530 62.648 63.200 -0.037 0.000 1.968 63 S HN 0.327 nan 8.310 nan 0.000 0.362 64 P HA 0.114 nan 4.420 nan 0.000 0.265 64 P C 0.469 177.757 177.300 -0.020 0.000 1.222 64 P CA -0.066 63.022 63.100 -0.020 0.000 0.767 64 P CB 0.659 32.346 31.700 -0.021 0.000 0.801 65 E N 2.026 122.218 120.200 -0.013 0.000 2.106 65 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 65 E C 1.851 178.447 176.600 -0.006 0.000 0.984 65 E CA 1.064 57.458 56.400 -0.010 0.000 0.806 65 E CB 0.029 29.725 29.700 -0.006 0.000 0.750 65 E HN 0.581 nan 8.360 nan 0.000 0.458 66 Q N 0.155 119.954 119.800 -0.001 0.000 2.224 66 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 66 Q C 2.243 178.247 176.000 0.006 0.000 0.970 66 Q CA 0.672 56.478 55.803 0.005 0.000 0.865 66 Q CB 0.127 28.871 28.738 0.010 0.000 0.922 66 Q HN 0.352 nan 8.270 nan 0.000 0.445 67 L N 0.436 121.657 121.223 -0.002 0.000 2.027 67 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 67 L C 2.471 179.335 176.870 -0.010 0.000 1.074 67 L CA 1.010 55.847 54.840 -0.006 0.000 0.745 67 L CB -0.860 41.186 42.059 -0.022 0.000 0.898 67 L HN 0.328 nan 8.230 nan 0.000 0.433 68 L N -1.469 119.742 121.223 -0.020 0.000 2.265 68 L HA 0.064 4.404 4.340 -0.000 0.000 0.215 68 L C 2.281 179.153 176.870 0.002 0.000 1.117 68 L CA 1.740 56.569 54.840 -0.018 0.000 0.782 68 L CB -1.344 40.699 42.059 -0.027 0.000 0.914 68 L HN 0.047 nan 8.230 nan 0.000 0.441 69 G N -0.034 108.770 108.800 0.007 0.000 2.432 69 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 69 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 69 G C 1.379 176.298 174.900 0.032 0.000 1.135 69 G CA 0.992 46.102 45.100 0.016 0.000 0.767 69 G HN 0.293 nan 8.290 nan 0.000 0.550 70 V N 0.871 120.806 119.914 0.036 0.000 2.273 70 V HA -0.014 4.106 4.120 -0.000 0.000 0.242 70 V C 2.868 179.013 176.094 0.085 0.000 1.035 70 V CA 1.143 63.477 62.300 0.057 0.000 1.013 70 V CB -0.407 31.444 31.823 0.046 0.000 0.652 70 V HN 0.318 nan 8.190 nan 0.000 0.452 71 L N -0.389 120.869 121.223 0.057 0.000 2.079 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 71 L C 2.699 179.642 176.870 0.121 0.000 1.081 71 L CA 1.458 56.346 54.840 0.081 0.000 0.752 71 L CB -0.782 41.294 42.059 0.030 0.000 0.896 71 L HN 0.364 nan 8.230 nan 0.000 0.433 72 Q N 0.295 120.138 119.800 0.071 0.000 2.119 72 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 72 Q C 2.352 178.394 176.000 0.071 0.000 0.972 72 Q CA 1.460 57.296 55.803 0.056 0.000 0.847 72 Q CB -0.074 28.679 28.738 0.025 0.000 0.903 72 Q HN 0.447 nan 8.270 nan 0.000 0.433 73 R N -1.038 119.514 120.500 0.087 0.000 2.115 73 R HA -0.133 4.206 4.340 -0.000 0.000 0.226 73 R C 2.088 178.466 176.300 0.130 0.000 1.100 73 R CA 1.109 57.262 56.100 0.088 0.000 0.980 73 R CB -0.138 30.210 30.300 0.082 0.000 0.875 73 R HN 0.277 nan 8.270 nan 0.000 0.445 74 Y N 0.941 121.262 120.300 0.035 0.000 2.153 74 Y HA -0.158 4.392 4.550 -0.000 0.000 0.289 74 Y C 2.407 178.337 175.900 0.049 0.000 1.119 74 Y CA 1.395 59.523 58.100 0.046 0.000 1.116 74 Y CB -0.122 38.370 38.460 0.052 0.000 1.004 74 Y HN -0.047 nan 8.280 nan 0.000 0.501 75 Q N 0.005 119.966 119.800 0.268 0.000 2.234 75 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 75 Q C 1.587 177.610 176.000 0.038 0.000 0.980 75 Q CA 1.936 57.821 55.803 0.136 0.000 0.869 75 Q CB -0.228 28.598 28.738 0.147 0.000 0.912 75 Q HN 0.601 nan 8.270 nan 0.000 0.436 76 D N -0.413 120.009 120.400 0.037 0.000 2.097 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 76 D C 1.717 178.043 176.300 0.044 0.000 0.984 76 D CA 0.771 54.781 54.000 0.017 0.000 0.826 76 D CB -0.039 40.770 40.800 0.015 0.000 0.973 76 D HN 0.214 nan 8.370 nan 0.000 0.460 77 L N 0.110 121.324 121.223 -0.016 0.000 2.027 77 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 77 L C 2.295 179.129 176.870 -0.061 0.000 1.074 77 L CA 1.453 56.270 54.840 -0.038 0.000 0.745 77 L CB -0.749 41.255 42.059 -0.092 0.000 0.898 77 L HN 0.238 nan 8.230 nan 0.000 0.433 78 C N -0.413 118.784 119.300 -0.173 0.000 2.398 78 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 78 C C 2.762 177.752 174.990 -0.000 0.000 1.222 78 C CA 1.164 60.102 59.018 -0.135 0.000 1.746 78 C CB -1.520 26.111 27.740 -0.180 0.000 2.039 78 C HN 0.708 nan 8.230 nan 0.000 0.470 79 H N 1.771 120.813 119.070 -0.046 0.000 2.265 79 H HA -0.140 4.416 4.556 -0.000 0.000 0.295 79 H C 1.947 177.306 175.328 0.053 0.000 1.084 79 H CA 2.305 58.356 56.048 0.004 0.000 1.261 79 H CB -0.671 29.088 29.762 -0.005 0.000 1.360 79 H HN 0.481 nan 8.280 nan 0.000 0.487 80 N N 0.619 119.367 118.700 0.080 0.000 2.011 80 N HA -0.164 4.576 4.740 -0.000 0.000 0.199 80 N C 2.335 177.825 175.510 -0.034 0.000 1.047 80 N CA 1.712 54.782 53.050 0.032 0.000 0.863 80 N CB -0.800 37.757 38.487 0.117 0.000 1.056 80 N HN 0.200 nan 8.380 nan 0.000 0.427 81 V N 1.232 121.144 119.914 -0.002 0.000 2.250 81 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 81 V C 2.186 178.246 176.094 -0.057 0.000 1.060 81 V CA 2.006 64.296 62.300 -0.016 0.000 1.030 81 V CB -0.891 30.927 31.823 -0.008 0.000 0.643 81 V HN 0.332 nan 8.190 nan 0.000 0.445 82 Y N 0.075 120.284 120.300 -0.152 0.000 2.207 82 Y HA -0.317 4.233 4.550 -0.000 0.000 0.287 82 Y C 2.533 178.305 175.900 -0.213 0.000 1.156 82 Y CA 2.012 60.014 58.100 -0.163 0.000 1.182 82 Y CB -0.512 37.864 38.460 -0.141 0.000 0.979 82 Y HN 0.295 nan 8.280 nan 0.000 0.521 83 C N 0.266 119.471 119.300 -0.159 0.000 2.446 83 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 83 C C 2.561 177.316 174.990 -0.392 0.000 1.275 83 C CA 1.281 60.151 59.018 -0.247 0.000 1.727 83 C CB -1.123 26.494 27.740 -0.204 0.000 2.010 83 C HN 0.620 nan 8.230 nan 0.000 0.486 84 Q N 0.894 120.478 119.800 -0.359 0.000 2.124 84 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 84 Q C 2.468 177.965 176.000 -0.838 0.000 0.977 84 Q CA 1.726 57.139 55.803 -0.649 0.000 0.850 84 Q CB -0.295 28.397 28.738 -0.077 0.000 0.901 84 Q HN 0.751 nan 8.270 nan 0.000 0.429 85 A N 1.197 123.703 122.820 -0.522 0.000 1.872 85 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 85 A C 1.919 179.191 177.584 -0.521 0.000 1.187 85 A CA 1.046 52.804 52.037 -0.465 0.000 0.614 85 A CB -0.312 18.483 19.000 -0.340 0.000 0.826 85 A HN 0.140 nan 8.150 nan 0.000 0.442 86 E N -0.078 119.775 120.200 -0.579 0.000 2.333 86 E HA -0.134 4.216 4.350 -0.000 0.000 0.200 86 E C 1.881 178.235 176.600 -0.411 0.000 1.010 86 E CA 1.551 57.656 56.400 -0.492 0.000 0.841 86 E CB -0.477 28.909 29.700 -0.523 0.000 0.757 86 E HN 0.655 nan 8.360 nan 0.000 0.508 87 T N 0.544 114.753 114.554 -0.574 0.000 2.894 87 T HA 0.065 4.415 4.350 -0.000 0.000 0.258 87 T C 2.093 176.507 174.700 -0.477 0.000 1.043 87 T CA 0.370 62.132 62.100 -0.563 0.000 1.141 87 T CB 0.035 68.317 68.868 -0.978 0.000 0.873 87 T HN 0.129 nan 8.240 nan 0.000 0.449 88 I N 1.053 121.264 120.570 -0.598 0.000 2.252 88 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 88 I C 2.829 178.847 176.117 -0.166 0.000 1.102 88 I CA 1.120 62.219 61.300 -0.335 0.000 1.385 88 I CB -0.411 37.396 38.000 -0.322 0.000 1.064 88 I HN 0.132 nan 8.210 nan 0.000 0.414 89 R N 1.124 121.500 120.500 -0.206 0.000 2.083 89 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 89 R C 2.357 178.598 176.300 -0.098 0.000 1.137 89 R CA 2.489 58.505 56.100 -0.140 0.000 0.951 89 R CB -0.414 29.780 30.300 -0.177 0.000 0.851 89 R HN 0.413 nan 8.270 nan 0.000 0.434 90 T N -0.401 114.083 114.554 -0.116 0.000 2.684 90 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 90 T C 1.984 176.680 174.700 -0.005 0.000 1.036 90 T CA 1.468 63.534 62.100 -0.057 0.000 1.148 90 T CB -0.607 68.228 68.868 -0.055 0.000 0.863 90 T HN 0.070 nan 8.240 nan 0.000 0.436 91 V N 1.347 121.263 119.914 0.004 0.000 2.469 91 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 91 V C 2.446 178.588 176.094 0.080 0.000 1.064 91 V CA 1.366 63.707 62.300 0.068 0.000 1.066 91 V CB -0.698 31.192 31.823 0.113 0.000 0.667 91 V HN 0.518 nan 8.190 nan 0.000 0.461 92 I N 0.068 120.670 120.570 0.054 0.000 2.339 92 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 92 I C 2.639 178.771 176.117 0.025 0.000 1.096 92 I CA 1.099 62.430 61.300 0.052 0.000 1.408 92 I CB -0.659 37.365 38.000 0.040 0.000 1.092 92 I HN 0.238 nan 8.210 nan 0.000 0.423 93 A N 1.210 124.028 122.820 -0.003 0.000 2.084 93 A HA -0.179 4.141 4.320 -0.000 0.000 0.221 93 A C 2.053 179.645 177.584 0.013 0.000 1.161 93 A CA 1.426 53.455 52.037 -0.013 0.000 0.653 93 A CB -0.629 18.353 19.000 -0.030 0.000 0.802 93 A HN 0.377 nan 8.150 nan 0.000 0.457 94 I N -1.555 119.036 120.570 0.035 0.000 3.251 94 I HA 0.020 4.190 4.170 -0.000 0.000 0.277 94 I C 1.751 177.905 176.117 0.061 0.000 1.268 94 I CA 0.970 62.303 61.300 0.056 0.000 1.449 94 I CB -0.840 37.211 38.000 0.086 0.000 1.083 94 I HN 0.160 nan 8.210 nan 0.000 0.464 95 R N -0.047 120.488 120.500 0.059 0.000 2.432 95 R HA 0.340 4.680 4.340 -0.000 0.000 0.260 95 R C 0.391 176.725 176.300 0.057 0.000 0.935 95 R CA -0.053 56.084 56.100 0.062 0.000 1.080 95 R CB 0.055 30.398 30.300 0.072 0.000 1.155 95 R HN 0.142 nan 8.270 nan 0.000 0.531 96 I N 3.988 124.591 120.570 0.054 0.000 2.421 96 I HA 0.086 4.256 4.170 -0.000 0.000 0.291 96 I C -1.465 174.693 176.117 0.069 0.000 1.089 96 I CA -1.529 59.813 61.300 0.070 0.000 1.354 96 I CB 0.435 38.477 38.000 0.070 0.000 1.413 96 I HN -0.017 nan 8.210 nan 0.000 0.513 97 P HA -0.026 nan 4.420 nan 0.000 0.272 97 P C -0.229 177.111 177.300 0.067 0.000 1.254 97 P CA -0.444 62.690 63.100 0.056 0.000 0.795 97 P CB 0.535 32.261 31.700 0.044 0.000 1.022 98 E N 0.265 120.496 120.200 0.052 0.000 2.480 98 E HA -0.134 4.216 4.350 -0.000 0.000 0.258 98 E C -0.097 176.546 176.600 0.070 0.000 0.984 98 E CA -0.047 56.389 56.400 0.060 0.000 0.930 98 E CB -0.071 29.650 29.700 0.035 0.000 0.936 98 E HN 0.401 nan 8.360 nan 0.000 0.466 99 H N 5.041 124.120 119.070 0.015 0.000 2.975 99 H HA 0.108 4.664 4.556 -0.000 0.000 0.303 99 H C -0.408 174.921 175.328 0.002 0.000 1.023 99 H CA 0.885 56.939 56.048 0.010 0.000 1.473 99 H CB 0.317 30.086 29.762 0.011 0.000 1.498 99 H HN 0.581 nan 8.280 nan 0.000 0.549 100 K N 2.325 122.352 120.400 -0.622 0.000 2.580 100 K HA 0.256 4.576 4.320 -0.000 0.000 0.288 100 K C -0.761 175.604 176.600 -0.391 0.000 1.041 100 K CA -1.010 54.992 56.287 -0.475 0.000 0.855 100 K CB 0.683 33.065 32.500 -0.196 0.000 1.543 100 K HN 0.332 nan 8.250 nan 0.000 0.388 101 E N 0.463 120.527 120.200 -0.227 0.000 2.405 101 E HA 0.207 4.557 4.350 -0.000 0.000 0.214 101 E C -1.218 175.323 176.600 -0.098 0.000 1.101 101 E CA -0.007 56.304 56.400 -0.147 0.000 1.254 101 E CB 0.497 30.134 29.700 -0.104 0.000 1.240 101 E HN 0.370 nan 8.360 nan 0.000 0.439 102 E N -1.012 119.131 120.200 -0.096 0.000 2.458 102 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 102 E C -0.610 175.954 176.600 -0.061 0.000 1.004 102 E CA -0.899 55.459 56.400 -0.069 0.000 0.823 102 E CB 1.119 30.782 29.700 -0.063 0.000 1.396 102 E HN -0.105 nan 8.360 nan 0.000 0.463 103 D N 0.138 120.508 120.400 -0.050 0.000 3.044 103 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 103 D C 0.380 176.657 176.300 -0.038 0.000 1.191 103 D CA 0.670 54.646 54.000 -0.041 0.000 0.881 103 D CB -0.625 40.155 40.800 -0.033 0.000 1.115 103 D HN 0.316 nan 8.370 nan 0.000 0.408 104 N N -0.154 118.518 118.700 -0.045 0.000 2.627 104 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 104 N C 1.501 176.990 175.510 -0.035 0.000 1.268 104 N CA 0.343 53.367 53.050 -0.044 0.000 0.904 104 N CB 0.061 38.512 38.487 -0.060 0.000 1.016 104 N HN 0.488 nan 8.380 nan 0.000 0.448 105 L N -0.560 120.644 121.223 -0.032 0.000 2.044 105 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 105 L C 2.506 179.363 176.870 -0.021 0.000 1.075 105 L CA 1.290 56.113 54.840 -0.029 0.000 0.747 105 L CB -0.866 41.173 42.059 -0.034 0.000 0.903 105 L HN 0.154 nan 8.230 nan 0.000 0.435 106 G N 0.087 108.875 108.800 -0.021 0.000 2.421 106 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 106 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 106 G C 1.597 176.507 174.900 0.017 0.000 1.171 106 G CA 0.995 46.086 45.100 -0.014 0.000 0.775 106 G HN 0.185 nan 8.290 nan 0.000 0.543 107 V N 1.862 121.792 119.914 0.027 0.000 2.324 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 107 V C 3.332 179.490 176.094 0.106 0.000 1.060 107 V CA 2.076 64.421 62.300 0.075 0.000 1.042 107 V CB -1.236 30.612 31.823 0.042 0.000 0.650 107 V HN 0.485 nan 8.190 nan 0.000 0.450 108 A N 0.077 122.913 122.820 0.026 0.000 1.892 108 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 108 A C 2.436 180.067 177.584 0.079 0.000 1.188 108 A CA 2.365 54.415 52.037 0.021 0.000 0.631 108 A CB -0.877 18.117 19.000 -0.009 0.000 0.822 108 A HN 0.343 nan 8.150 nan 0.000 0.447 109 V N 0.154 120.100 119.914 0.053 0.000 2.252 109 V HA -0.396 3.724 4.120 -0.000 0.000 0.249 109 V C 2.691 178.833 176.094 0.080 0.000 1.056 109 V CA 2.460 64.789 62.300 0.049 0.000 1.022 109 V CB -1.118 30.714 31.823 0.015 0.000 0.641 109 V HN 0.679 nan 8.190 nan 0.000 0.445 110 Q N -0.816 119.042 119.800 0.097 0.000 2.062 110 Q HA -0.306 4.034 4.340 -0.000 0.000 0.209 110 Q C 2.214 178.263 176.000 0.081 0.000 0.996 110 Q CA 2.444 58.303 55.803 0.093 0.000 0.859 110 Q CB -0.413 28.390 28.738 0.108 0.000 0.920 110 Q HN 0.725 nan 8.270 nan 0.000 0.415 111 H N 0.101 119.186 119.070 0.025 0.000 2.319 111 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 111 H C 2.042 177.384 175.328 0.024 0.000 1.092 111 H CA 1.641 57.703 56.048 0.023 0.000 1.302 111 H CB -0.410 29.365 29.762 0.021 0.000 1.373 111 H HN 0.383 nan 8.280 nan 0.000 0.497 112 A N 0.188 123.097 122.820 0.149 0.000 1.883 112 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 112 A C 2.627 180.251 177.584 0.066 0.000 1.186 112 A CA 2.020 54.111 52.037 0.090 0.000 0.624 112 A CB -0.940 18.103 19.000 0.071 0.000 0.822 112 A HN 0.261 nan 8.150 nan 0.000 0.444 113 V N -0.094 119.859 119.914 0.065 0.000 2.427 113 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 113 V C 2.516 178.634 176.094 0.039 0.000 1.051 113 V CA 1.764 64.103 62.300 0.064 0.000 1.048 113 V CB -0.775 31.100 31.823 0.085 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N -0.515 120.714 121.223 0.010 0.000 2.083 114 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 114 L C 2.595 179.456 176.870 -0.015 0.000 1.083 114 L CA 1.695 56.517 54.840 -0.030 0.000 0.752 114 L CB -0.441 41.557 42.059 -0.102 0.000 0.899 114 L HN 0.282 nan 8.230 nan 0.000 0.433 115 K N -0.230 120.176 120.400 0.009 0.000 2.148 115 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 115 K C 2.021 178.636 176.600 0.025 0.000 1.050 115 K CA 1.196 57.496 56.287 0.021 0.000 0.942 115 K CB -0.047 32.477 32.500 0.040 0.000 0.724 115 K HN 0.284 nan 8.250 nan 0.000 0.446 116 I N 0.503 121.092 120.570 0.032 0.000 2.333 116 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 116 I C 1.846 177.979 176.117 0.026 0.000 1.106 116 I CA 1.084 62.406 61.300 0.037 0.000 1.411 116 I CB 0.112 38.141 38.000 0.049 0.000 1.082 116 I HN 0.136 nan 8.210 nan 0.000 0.420 117 I N 1.164 121.741 120.570 0.012 0.000 2.179 117 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 117 I C 2.224 178.327 176.117 -0.024 0.000 1.088 117 I CA 1.945 63.235 61.300 -0.016 0.000 1.357 117 I CB -0.577 37.397 38.000 -0.042 0.000 1.051 117 I HN 0.356 nan 8.210 nan 0.000 0.409 118 D N 1.123 121.511 120.400 -0.020 0.000 2.154 118 D HA -0.279 4.361 4.640 -0.000 0.000 0.190 118 D C 2.018 178.325 176.300 0.011 0.000 1.003 118 D CA 1.911 55.904 54.000 -0.012 0.000 0.849 118 D CB -0.061 40.735 40.800 -0.006 0.000 0.942 118 D HN 0.333 nan 8.370 nan 0.000 0.446 119 E N -0.286 119.926 120.200 0.021 0.000 2.070 119 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 119 E C 2.408 179.031 176.600 0.039 0.000 1.004 119 E CA 0.603 57.023 56.400 0.033 0.000 0.805 119 E CB -0.263 29.465 29.700 0.045 0.000 0.744 119 E HN 0.372 nan 8.360 nan 0.000 0.451 120 L N 1.105 122.350 121.223 0.037 0.000 1.990 120 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 120 L C 2.344 179.243 176.870 0.048 0.000 1.072 120 L CA 1.624 56.488 54.840 0.040 0.000 0.755 120 L CB -0.298 41.771 42.059 0.017 0.000 0.889 120 L HN 0.226 nan 8.230 nan 0.000 0.432 121 E N -0.168 120.060 120.200 0.046 0.000 2.077 121 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 121 E C 2.155 178.834 176.600 0.132 0.000 0.989 121 E CA 1.434 57.914 56.400 0.132 0.000 0.800 121 E CB -0.147 29.614 29.700 0.102 0.000 0.746 121 E HN 0.571 nan 8.360 nan 0.000 0.452 122 I N 1.357 121.971 120.570 0.074 0.000 2.286 122 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 122 I C 2.264 178.396 176.117 0.026 0.000 1.115 122 I CA 0.938 62.266 61.300 0.046 0.000 1.392 122 I CB -0.275 37.742 38.000 0.028 0.000 1.065 122 I HN 0.008 nan 8.210 nan 0.000 0.418 123 K N 0.532 120.946 120.400 0.023 0.000 2.097 123 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 123 K C 1.995 178.608 176.600 0.021 0.000 1.049 123 K CA 1.995 58.283 56.287 0.001 0.000 0.933 123 K CB -0.902 31.599 32.500 0.002 0.000 0.717 123 K HN 0.460 nan 8.250 nan 0.000 0.442 124 T N -1.119 113.456 114.554 0.036 0.000 3.160 124 T HA 0.092 4.442 4.350 -0.000 0.000 0.257 124 T C 1.566 176.265 174.700 -0.001 0.000 1.147 124 T CA 0.362 62.473 62.100 0.019 0.000 1.064 124 T CB -0.146 68.743 68.868 0.035 0.000 0.949 124 T HN 0.070 nan 8.240 nan 0.000 0.526 125 L N -0.626 120.598 121.223 0.002 0.000 2.817 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.248 125 L C 2.444 179.314 176.870 0.001 0.000 1.133 125 L CA 0.196 55.022 54.840 -0.023 0.000 0.935 125 L CB 0.183 42.210 42.059 -0.053 0.000 1.266 125 L HN 0.401 nan 8.230 nan 0.000 0.535 126 G N -1.062 107.747 108.800 0.015 0.000 2.838 126 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 126 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 126 G C 1.172 176.095 174.900 0.038 0.000 1.153 126 G CA 0.470 45.578 45.100 0.014 0.000 0.778 126 G HN 0.262 nan 8.290 nan 0.000 0.539 127 S N -0.902 114.851 115.700 0.088 0.000 2.728 127 S HA 0.166 4.636 4.470 -0.000 0.000 0.257 127 S C 1.786 176.551 174.600 0.275 0.000 1.060 127 S CA 0.196 58.496 58.200 0.167 0.000 1.126 127 S CB 0.887 64.222 63.200 0.224 0.000 1.099 127 S HN 0.340 nan 8.310 nan 0.000 0.617 128 G N 1.101 109.997 108.800 0.161 0.000 3.234 128 G HA2 0.130 4.090 3.960 -0.000 0.000 0.221 128 G HA3 0.130 4.090 3.960 -0.000 0.000 0.221 128 G C 0.593 175.544 174.900 0.085 0.000 1.229 128 G CA 0.234 45.402 45.100 0.113 0.000 0.909 128 G HN 0.236 nan 8.290 nan 0.000 0.510 129 E N -0.628 119.634 120.200 0.105 0.000 2.679 129 E HA 0.052 4.402 4.350 -0.000 0.000 0.221 129 E C 1.481 178.132 176.600 0.085 0.000 0.928 129 E CA -0.113 56.328 56.400 0.068 0.000 1.296 129 E CB 0.243 29.964 29.700 0.035 0.000 1.235 129 E HN 0.322 nan 8.360 nan 0.000 0.622 130 K N 0.779 121.254 120.400 0.126 0.000 2.589 130 K HA -0.019 4.301 4.320 -0.000 0.000 0.195 130 K C 1.842 178.507 176.600 0.107 0.000 1.040 130 K CA 0.691 57.071 56.287 0.154 0.000 0.950 130 K CB 0.095 32.701 32.500 0.176 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.122 115.616 115.700 0.063 0.000 2.371 131 S HA -0.012 4.458 4.470 -0.000 0.000 0.219 131 S C 1.946 176.527 174.600 -0.031 0.000 1.040 131 S CA 0.853 59.056 58.200 0.005 0.000 0.958 131 S CB -0.029 63.187 63.200 0.025 0.000 0.860 131 S HN 0.479 nan 8.310 nan 0.000 0.487 132 G N 0.026 108.821 108.800 -0.008 0.000 2.708 132 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.210 132 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.210 132 G C 1.246 176.130 174.900 -0.026 0.000 1.141 132 G CA 0.993 46.080 45.100 -0.023 0.000 0.788 132 G HN 0.551 nan 8.290 nan 0.000 0.531 133 S N -1.155 114.538 115.700 -0.012 0.000 2.549 133 S HA 0.240 4.710 4.470 -0.000 0.000 0.225 133 S C 2.268 176.816 174.600 -0.086 0.000 1.039 133 S CA 1.054 59.263 58.200 0.015 0.000 0.942 133 S CB -0.083 63.183 63.200 0.110 0.000 0.881 133 S HN 0.306 nan 8.310 nan 0.000 0.503 134 G N 0.855 109.524 108.800 -0.218 0.000 2.408 134 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 134 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 134 G C 1.157 175.687 174.900 -0.617 0.000 1.150 134 G CA 0.848 45.516 45.100 -0.720 0.000 0.776 134 G HN 0.590 nan 8.290 nan 0.000 0.542 135 G N -0.233 108.381 108.800 -0.311 0.000 3.337 135 G HA2 0.421 4.381 3.960 -0.000 0.000 0.246 135 G HA3 0.421 4.381 3.960 -0.000 0.000 0.246 135 G C 1.323 176.120 174.900 -0.170 0.000 1.131 135 G CA 1.001 45.965 45.100 -0.227 0.000 0.773 135 G HN 0.524 nan 8.290 nan 0.000 0.544 136 A N 1.624 124.352 122.820 -0.153 0.000 2.030 136 A HA 0.241 4.561 4.320 -0.000 0.000 0.215 136 A C 0.593 178.132 177.584 -0.074 0.000 1.164 136 A CA 1.043 53.026 52.037 -0.091 0.000 0.697 136 A CB -0.078 18.895 19.000 -0.045 0.000 0.827 136 A HN 0.330 nan 8.150 nan 0.000 0.457 137 P HA 0.054 nan 4.420 nan 0.000 0.252 137 P C 0.860 178.128 177.300 -0.054 0.000 1.211 137 P CA 1.031 64.115 63.100 -0.027 0.000 0.824 137 P CB 0.314 32.046 31.700 0.053 0.000 1.077 138 T N 0.625 115.117 114.554 -0.103 0.000 2.985 138 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 138 T C -0.669 173.965 174.700 -0.110 0.000 1.076 138 T CA 0.933 62.976 62.100 -0.096 0.000 1.135 138 T CB -1.738 67.056 68.868 -0.123 0.000 0.890 138 T HN 0.291 nan 8.240 nan 0.000 0.480 139 P HA 0.125 nan 4.420 nan 0.000 0.225 139 P C 1.309 178.434 177.300 -0.293 0.000 1.156 139 P CA 0.747 63.682 63.100 -0.275 0.000 0.787 139 P CB -0.146 31.385 31.700 -0.282 0.000 0.802 140 I N -0.704 119.782 120.570 -0.140 0.000 2.584 140 I HA 0.029 4.199 4.170 -0.000 0.000 0.255 140 I C 2.620 178.746 176.117 0.015 0.000 1.145 140 I CA 1.238 62.509 61.300 -0.048 0.000 1.462 140 I CB -0.954 37.032 38.000 -0.024 0.000 1.102 140 I HN -0.059 nan 8.210 nan 0.000 0.433 141 G N 0.798 109.595 108.800 -0.006 0.000 2.426 141 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.214 141 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.214 141 G C 1.696 176.620 174.900 0.040 0.000 1.156 141 G CA 0.170 45.280 45.100 0.018 0.000 0.802 141 G HN 0.178 nan 8.290 nan 0.000 0.534 142 M N -0.581 119.040 119.600 0.035 0.000 2.492 142 M HA 0.232 4.712 4.480 -0.000 0.000 0.262 142 M C 0.903 177.332 176.300 0.215 0.000 1.090 142 M CA 0.262 55.608 55.300 0.078 0.000 1.110 142 M CB 0.042 32.665 32.600 0.039 0.000 1.407 142 M HN 0.177 nan 8.290 nan 0.000 0.470 143 Y N 0.065 120.357 120.300 -0.014 0.000 2.314 143 Y HA 0.317 4.867 4.550 -0.000 0.000 0.359 143 Y C 1.339 177.234 175.900 -0.009 0.000 1.360 143 Y CA -0.568 57.526 58.100 -0.011 0.000 1.697 143 Y CB 0.551 39.005 38.460 -0.010 0.000 1.630 143 Y HN 0.184 nan 8.280 nan 0.000 0.583 144 A N 0.484 123.371 122.820 0.111 0.000 2.832 144 A HA -0.254 4.066 4.320 -0.000 0.000 0.280 144 A C 1.191 178.789 177.584 0.022 0.000 1.464 144 A CA 1.019 53.080 52.037 0.040 0.000 0.804 144 A CB -2.585 16.451 19.000 0.060 0.000 1.020 144 A HN 0.817 nan 8.150 nan 0.000 0.563 145 L N -2.830 118.392 121.223 -0.001 0.000 2.261 145 L HA 0.073 4.413 4.340 -0.000 0.000 0.216 145 L C 1.201 178.061 176.870 -0.017 0.000 1.114 145 L CA 1.841 56.679 54.840 -0.003 0.000 0.777 145 L CB -0.151 41.888 42.059 -0.033 0.000 0.910 145 L HN 0.448 nan 8.230 nan 0.000 0.440 146 R N 1.550 122.033 120.500 -0.029 0.000 2.287 146 R HA 0.141 4.481 4.340 -0.000 0.000 0.327 146 R C 0.357 176.649 176.300 -0.013 0.000 1.109 146 R CA -0.406 55.679 56.100 -0.025 0.000 1.013 146 R CB 0.361 30.639 30.300 -0.037 0.000 1.126 146 R HN 0.373 nan 8.270 nan 0.000 0.503 177 P HA -0.044 nan 4.420 nan 0.000 0.234 177 P C 1.430 178.729 177.300 -0.002 0.000 1.167 177 P CA 1.150 64.250 63.100 -0.000 0.000 0.763 177 P CB -0.104 31.596 31.700 0.000 0.000 0.835 178 S N -0.833 114.866 115.700 -0.002 0.000 2.461 178 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 178 S C 1.944 176.543 174.600 -0.002 0.000 1.005 178 S CA 0.045 58.243 58.200 -0.004 0.000 0.942 178 S CB -1.386 61.812 63.200 -0.003 0.000 0.776 178 S HN 0.090 nan 8.310 nan 0.000 0.514 179 L N 0.441 121.664 121.223 0.001 0.000 2.093 179 L HA 0.114 4.454 4.340 -0.000 0.000 0.208 179 L C 2.382 179.254 176.870 0.003 0.000 1.085 179 L CA 1.063 55.905 54.840 0.005 0.000 0.755 179 L CB -0.296 41.768 42.059 0.008 0.000 0.904 179 L HN 0.423 nan 8.230 nan 0.000 0.435 180 L N -0.390 120.832 121.223 -0.000 0.000 2.046 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 180 L C 2.150 179.014 176.870 -0.010 0.000 1.077 180 L CA 1.791 56.629 54.840 -0.003 0.000 0.747 180 L CB -0.334 41.722 42.059 -0.005 0.000 0.896 180 L HN 0.192 nan 8.230 nan 0.000 0.432 181 L N -0.590 120.625 121.223 -0.014 0.000 2.217 181 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 181 L C 2.490 179.349 176.870 -0.018 0.000 1.107 181 L CA 1.262 56.087 54.840 -0.024 0.000 0.783 181 L CB -0.629 41.413 42.059 -0.027 0.000 0.919 181 L HN 0.426 nan 8.230 nan 0.000 0.442 182 E N 0.597 120.792 120.200 -0.007 0.000 2.268 182 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 182 E C 2.298 178.902 176.600 0.007 0.000 0.995 182 E CA 0.501 56.902 56.400 0.001 0.000 0.836 182 E CB 0.158 29.862 29.700 0.007 0.000 0.763 182 E HN 0.481 nan 8.360 nan 0.000 0.491 183 L N 0.189 121.413 121.223 0.001 0.000 2.179 183 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 183 L C 2.723 179.591 176.870 -0.005 0.000 1.096 183 L CA 0.566 55.407 54.840 0.001 0.000 0.779 183 L CB -0.143 41.914 42.059 -0.002 0.000 0.922 183 L HN 0.094 nan 8.230 nan 0.000 0.443 184 R N -0.671 119.819 120.500 -0.016 0.000 2.081 184 R HA -0.183 4.157 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 1.325 57.407 56.100 -0.031 0.000 0.960 184 R CB 0.052 30.317 30.300 -0.058 0.000 0.856 184 R HN 0.352 nan 8.270 nan 0.000 0.436 185 Q N 0.304 120.098 119.800 -0.010 0.000 2.049 185 Q HA -0.066 4.274 4.340 -0.000 0.000 0.198 185 Q C 2.061 178.088 176.000 0.046 0.000 0.971 185 Q CA 0.830 56.635 55.803 0.003 0.000 0.833 185 Q CB -0.050 28.685 28.738 -0.004 0.000 0.896 185 Q HN 0.354 nan 8.270 nan 0.000 0.434 186 I N 1.917 122.528 120.570 0.067 0.000 2.800 186 I HA -0.224 3.946 4.170 -0.000 0.000 0.266 186 I C 1.356 177.580 176.117 0.179 0.000 1.249 186 I CA 1.224 62.617 61.300 0.154 0.000 1.458 186 I CB -0.829 37.237 38.000 0.111 0.000 1.093 186 I HN 0.151 nan 8.210 nan 0.000 0.466 187 D N 0.573 121.021 120.400 0.080 0.000 2.197 187 D HA 0.058 4.697 4.640 -0.000 0.000 0.212 187 D C 2.240 178.587 176.300 0.079 0.000 0.963 187 D CA 1.239 55.272 54.000 0.055 0.000 0.864 187 D CB 0.220 41.025 40.800 0.010 0.000 1.009 187 D HN 0.249 nan 8.370 nan 0.000 0.479 188 A N 1.156 124.005 122.820 0.047 0.000 1.929 188 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 188 A C 1.823 179.421 177.584 0.024 0.000 1.176 188 A CA 1.389 53.441 52.037 0.025 0.000 0.628 188 A CB -0.282 18.715 19.000 -0.005 0.000 0.816 188 A HN -0.012 nan 8.150 nan 0.000 0.444 189 D N -0.666 119.754 120.400 0.034 0.000 2.104 189 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 189 D C 1.397 177.655 176.300 -0.069 0.000 0.994 189 D CA 1.187 55.167 54.000 -0.033 0.000 0.830 189 D CB -0.397 40.374 40.800 -0.048 0.000 0.959 189 D HN 0.460 nan 8.370 nan 0.000 0.452 190 F N -0.192 119.724 119.950 -0.057 0.000 2.546 190 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 190 F C 2.129 177.879 175.800 -0.084 0.000 1.120 190 F CA 0.468 58.425 58.000 -0.073 0.000 1.456 190 F CB 0.078 39.039 39.000 -0.066 0.000 1.088 190 F HN -0.055 nan 8.300 nan 0.000 0.572 191 M N -1.392 118.256 119.600 0.081 0.000 2.476 191 M HA 0.042 4.522 4.480 -0.000 0.000 0.262 191 M C 2.021 178.309 176.300 -0.021 0.000 1.111 191 M CA 0.742 56.060 55.300 0.030 0.000 1.127 191 M CB -0.887 31.734 32.600 0.035 0.000 1.376 191 M HN 0.202 nan 8.290 nan 0.000 0.465 192 L N 0.877 122.070 121.223 -0.049 0.000 2.095 192 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 192 L C 2.140 178.952 176.870 -0.097 0.000 1.080 192 L CA 1.685 56.476 54.840 -0.082 0.000 0.759 192 L CB -0.468 41.540 42.059 -0.085 0.000 0.914 192 L HN 0.045 nan 8.230 nan 0.000 0.439 193 K N -0.448 119.872 120.400 -0.133 0.000 2.211 193 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 193 K C 2.032 178.536 176.600 -0.161 0.000 1.047 193 K CA 1.525 57.714 56.287 -0.163 0.000 0.935 193 K CB -0.849 31.498 32.500 -0.255 0.000 0.728 193 K HN 0.326 nan 8.250 nan 0.000 0.452 194 V N 1.467 121.279 119.914 -0.170 0.000 2.283 194 V HA -0.211 3.909 4.120 -0.000 0.000 0.243 194 V C 2.583 178.665 176.094 -0.019 0.000 1.039 194 V CA 1.932 64.101 62.300 -0.219 0.000 1.016 194 V CB -0.538 31.186 31.823 -0.165 0.000 0.650 194 V HN 0.412 nan 8.190 nan 0.000 0.449 195 E N 0.464 120.675 120.200 0.020 0.000 2.070 195 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 195 E C 2.190 178.835 176.600 0.074 0.000 1.004 195 E CA 1.891 58.344 56.400 0.089 0.000 0.805 195 E CB -0.226 29.402 29.700 -0.120 0.000 0.744 195 E HN 0.565 nan 8.360 nan 0.000 0.451 196 L N 0.347 121.578 121.223 0.013 0.000 2.027 196 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 196 L C 2.828 179.753 176.870 0.092 0.000 1.074 196 L CA 1.009 55.870 54.840 0.036 0.000 0.745 196 L CB -0.654 41.401 42.059 -0.006 0.000 0.898 196 L HN 0.269 nan 8.230 nan 0.000 0.433 197 A N -0.272 122.599 122.820 0.084 0.000 1.940 197 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 197 A C 2.355 180.082 177.584 0.238 0.000 1.176 197 A CA 2.443 54.575 52.037 0.160 0.000 0.631 197 A CB -0.945 18.178 19.000 0.205 0.000 0.814 197 A HN 0.406 nan 8.150 nan 0.000 0.446 198 T N -0.140 114.563 114.554 0.247 0.000 2.708 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 198 T C 2.048 176.851 174.700 0.172 0.000 1.037 198 T CA 1.989 64.228 62.100 0.231 0.000 1.146 198 T CB -0.593 68.411 68.868 0.226 0.000 0.865 198 T HN 0.610 nan 8.240 nan 0.000 0.435 199 T N 1.186 115.835 114.554 0.158 0.000 2.652 199 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 199 T C 1.821 176.590 174.700 0.115 0.000 1.039 199 T CA 1.391 63.565 62.100 0.123 0.000 1.153 199 T CB -0.531 68.399 68.868 0.104 0.000 0.863 199 T HN 0.445 nan 8.240 nan 0.000 0.428 200 H N 0.975 120.082 119.070 0.061 0.000 2.321 200 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 200 H C 2.405 177.764 175.328 0.052 0.000 1.087 200 H CA 1.425 57.503 56.048 0.051 0.000 1.319 200 H CB -0.640 29.150 29.762 0.047 0.000 1.379 200 H HN 0.200 nan 8.280 nan 0.000 0.501 201 L N 1.339 122.731 121.223 0.282 0.000 2.021 201 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 201 L C 2.962 179.895 176.870 0.104 0.000 1.074 201 L CA 2.561 57.518 54.840 0.196 0.000 0.760 201 L CB -1.161 40.985 42.059 0.145 0.000 0.889 201 L HN 0.472 nan 8.230 nan 0.000 0.433 202 S N -2.339 113.407 115.700 0.077 0.000 2.368 202 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 202 S C 1.929 176.539 174.600 0.016 0.000 1.044 202 S CA 2.032 60.258 58.200 0.043 0.000 1.062 202 S CB -1.455 61.769 63.200 0.040 0.000 0.931 202 S HN 0.587 nan 8.310 nan 0.000 0.440 203 T N 2.808 117.350 114.554 -0.021 0.000 2.607 203 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 203 T C 1.960 176.635 174.700 -0.041 0.000 1.049 203 T CA 1.798 63.857 62.100 -0.069 0.000 1.162 203 T CB -0.480 68.271 68.868 -0.195 0.000 0.863 203 T HN 0.231 nan 8.240 nan 0.000 0.424 204 M N 0.791 120.379 119.600 -0.020 0.000 2.088 204 M HA -0.134 4.346 4.480 -0.000 0.000 0.256 204 M C 2.480 178.805 176.300 0.042 0.000 1.071 204 M CA 1.453 56.781 55.300 0.047 0.000 1.097 204 M CB -1.442 31.241 32.600 0.140 0.000 1.315 204 M HN 0.152 nan 8.290 nan 0.000 0.406 205 V N 0.085 120.023 119.914 0.040 0.000 2.231 205 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 205 V C 2.406 178.518 176.094 0.030 0.000 1.054 205 V CA 2.081 64.400 62.300 0.031 0.000 1.015 205 V CB -0.812 31.028 31.823 0.029 0.000 0.638 205 V HN 0.466 nan 8.190 nan 0.000 0.444 206 R N 0.252 120.767 120.500 0.024 0.000 2.103 206 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 206 R C 2.424 178.745 176.300 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 0.571 nan 8.270 nan 0.000 0.439 207 A N 0.806 123.644 122.820 0.031 0.000 1.883 207 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 207 A C 2.412 180.033 177.584 0.061 0.000 1.186 207 A CA 1.694 53.755 52.037 0.040 0.000 0.624 207 A CB -0.645 18.373 19.000 0.031 0.000 0.822 207 A HN 0.132 nan 8.150 nan 0.000 0.444 208 V N 0.919 120.869 119.914 0.060 0.000 2.407 208 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 208 V C 2.447 178.604 176.094 0.105 0.000 1.055 208 V CA 1.708 64.054 62.300 0.076 0.000 1.049 208 V CB -0.843 31.009 31.823 0.048 0.000 0.662 208 V HN 0.509 nan 8.190 nan 0.000 0.455 209 I N 1.033 121.651 120.570 0.079 0.000 2.069 209 I HA -0.286 3.884 4.170 -0.000 0.000 0.237 209 I C 2.399 178.607 176.117 0.152 0.000 1.053 209 I CA 2.442 63.797 61.300 0.092 0.000 1.311 209 I CB -1.861 36.173 38.000 0.057 0.000 1.030 209 I HN 0.481 nan 8.210 nan 0.000 0.398 210 N N 1.355 120.125 118.700 0.117 0.000 2.011 210 N HA -0.242 4.498 4.740 -0.000 0.000 0.199 210 N C 1.888 177.491 175.510 0.156 0.000 1.047 210 N CA 2.654 55.776 53.050 0.121 0.000 0.863 210 N CB -0.333 38.204 38.487 0.083 0.000 1.056 210 N HN 0.339 nan 8.380 nan 0.000 0.427 211 A N -0.852 122.053 122.820 0.142 0.000 1.915 211 A HA -0.256 4.063 4.320 -0.000 0.000 0.220 211 A C 2.305 180.014 177.584 0.208 0.000 1.198 211 A CA 2.031 54.155 52.037 0.146 0.000 0.647 211 A CB -1.551 17.524 19.000 0.125 0.000 0.825 211 A HN 0.705 nan 8.150 nan 0.000 0.456 212 Y N 0.270 120.646 120.300 0.127 0.000 2.092 212 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 212 Y C 2.062 178.129 175.900 0.277 0.000 1.126 212 Y CA 1.900 60.109 58.100 0.182 0.000 1.111 212 Y CB -0.427 38.119 38.460 0.142 0.000 0.987 212 Y HN 0.199 nan 8.280 nan 0.000 0.489 213 L N -0.389 121.098 121.223 0.440 0.000 2.211 213 L HA -0.305 4.035 4.340 -0.000 0.000 0.216 213 L C 2.091 179.201 176.870 0.399 0.000 1.092 213 L CA 1.042 56.095 54.840 0.355 0.000 0.767 213 L CB -0.702 41.518 42.059 0.268 0.000 0.894 213 L HN 0.349 nan 8.230 nan 0.000 0.437 214 L N -0.892 120.485 121.223 0.258 0.000 2.071 214 L HA -0.071 4.269 4.340 -0.000 0.000 0.201 214 L C 2.297 179.199 176.870 0.054 0.000 1.076 214 L CA 1.549 56.483 54.840 0.157 0.000 0.755 214 L CB -1.086 41.028 42.059 0.091 0.000 0.915 214 L HN 0.239 nan 8.230 nan 0.000 0.445 215 N N -0.683 118.032 118.700 0.024 0.000 2.081 215 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 215 N C 1.614 176.965 175.510 -0.265 0.000 1.053 215 N CA 1.564 54.553 53.050 -0.102 0.000 0.846 215 N CB -0.510 37.956 38.487 -0.035 0.000 1.032 215 N HN 0.555 nan 8.380 nan 0.000 0.431 216 W N 3.050 124.147 121.300 -0.338 0.000 1.985 216 W HA -0.481 4.179 4.660 -0.000 0.000 0.345 216 W C 1.429 177.774 176.519 -0.289 0.000 1.768 216 W CA 2.412 59.474 57.345 -0.471 0.000 2.024 216 W CB -1.537 27.417 29.460 -0.843 0.000 0.927 216 W HN 0.207 nan 8.180 nan 0.000 0.463 217 K N 1.531 121.258 120.400 -1.122 0.000 2.127 217 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 217 K C 2.032 178.376 176.600 -0.427 0.000 1.047 217 K CA 2.401 58.103 56.287 -0.975 0.000 0.927 217 K CB -0.745 30.951 32.500 -1.340 0.000 0.716 217 K HN 0.427 nan 8.250 nan 0.000 0.450 218 K N 0.448 120.636 120.400 -0.354 0.000 2.148 218 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 218 K C 2.085 178.629 176.600 -0.094 0.000 1.050 218 K CA 0.902 57.076 56.287 -0.188 0.000 0.942 218 K CB -0.140 32.269 32.500 -0.152 0.000 0.724 218 K HN -0.009 nan 8.250 nan 0.000 0.446 219 L N 0.471 121.654 121.223 -0.066 0.000 2.083 219 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 219 L C 1.921 178.821 176.870 0.049 0.000 1.083 219 L CA 1.582 56.434 54.840 0.020 0.000 0.752 219 L CB -0.301 41.799 42.059 0.068 0.000 0.899 219 L HN 0.117 nan 8.230 nan 0.000 0.433 220 I N -2.610 117.986 120.570 0.043 0.000 2.731 220 I HA -0.017 4.153 4.170 -0.000 0.000 0.260 220 I C 1.177 177.307 176.117 0.022 0.000 1.138 220 I CA 0.592 61.933 61.300 0.068 0.000 1.461 220 I CB -0.174 37.898 38.000 0.121 0.000 1.128 220 I HN 0.071 nan 8.210 nan 0.000 0.438 221 Q N 2.440 122.220 119.800 -0.033 0.000 2.626 221 Q HA 0.264 4.604 4.340 -0.000 0.000 0.239 221 Q C -1.846 174.124 176.000 -0.050 0.000 1.101 221 Q CA -1.422 54.355 55.803 -0.043 0.000 0.918 221 Q CB 1.324 30.014 28.738 -0.080 0.000 1.151 221 Q HN 0.214 nan 8.270 nan 0.000 0.531 222 P HA 0.099 nan 4.420 nan 0.000 0.251 222 P C 0.492 177.782 177.300 -0.018 0.000 1.223 222 P CA 0.275 63.364 63.100 -0.018 0.000 0.796 222 P CB 0.609 32.315 31.700 0.010 0.000 1.068 223 R N -1.851 118.640 120.500 -0.014 0.000 2.517 223 R HA 0.167 4.507 4.340 -0.000 0.000 0.265 223 R C 0.713 177.008 176.300 -0.009 0.000 0.921 223 R CA 0.502 56.596 56.100 -0.011 0.000 1.054 223 R CB 0.251 30.552 30.300 0.001 0.000 1.340 223 R HN -0.036 nan 8.270 nan 0.000 0.551 224 T N 0.030 114.576 114.554 -0.013 0.000 13.608 224 T HA -0.325 4.025 4.350 -0.000 0.000 0.419 224 T C 1.083 175.797 174.700 0.023 0.000 1.441 224 T CA 2.499 64.594 62.100 -0.008 0.000 2.350 224 T CB -1.493 67.364 68.868 -0.019 0.000 2.789 224 T HN 0.565 nan 8.240 nan 0.000 0.511 225 G N 0.050 108.874 108.800 0.039 0.000 2.136 225 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 225 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 225 G C 0.688 175.709 174.900 0.202 0.000 0.989 225 G CA 1.446 46.612 45.100 0.111 0.000 0.682 225 G HN 1.812 nan 8.290 nan 0.000 0.522 226 T N -1.502 113.119 114.554 0.111 0.000 3.113 226 T HA 0.161 4.511 4.350 -0.000 0.000 0.256 226 T C 1.564 176.331 174.700 0.111 0.000 1.131 226 T CA 1.184 63.351 62.100 0.112 0.000 1.074 226 T CB -0.242 68.650 68.868 0.041 0.000 0.944 226 T HN 0.497 nan 8.240 nan 0.000 0.516 227 D N 0.262 120.693 120.400 0.052 0.000 2.407 227 D HA -0.121 4.519 4.640 -0.000 0.000 0.234 227 D C 0.813 177.048 176.300 -0.107 0.000 1.029 227 D CA 0.420 54.393 54.000 -0.046 0.000 0.937 227 D CB -0.810 39.930 40.800 -0.101 0.000 0.882 227 D HN 0.523 nan 8.370 nan 0.000 0.531 228 H N -0.361 118.701 119.070 -0.014 0.000 2.572 228 H HA 0.170 4.726 4.556 -0.000 0.000 0.278 228 H C 1.028 176.349 175.328 -0.011 0.000 1.050 228 H CA 0.229 56.270 56.048 -0.012 0.000 1.168 228 H CB 0.117 29.873 29.762 -0.010 0.000 1.316 228 H HN 0.139 nan 8.280 nan 0.000 0.610 229 M N -0.142 119.491 119.600 0.055 0.000 2.618 229 M HA -0.002 4.478 4.480 -0.000 0.000 0.240 229 M C 1.167 177.472 176.300 0.008 0.000 1.123 229 M CA 0.407 55.724 55.300 0.029 0.000 1.060 229 M CB 0.002 32.611 32.600 0.015 0.000 1.535 229 M HN 0.206 nan 8.290 nan 0.000 0.507 230 V N -2.187 117.723 119.914 -0.006 0.000 3.263 230 V HA 0.088 4.208 4.120 -0.000 0.000 0.248 230 V C 1.258 177.348 176.094 -0.006 0.000 1.145 230 V CA 0.393 62.682 62.300 -0.018 0.000 1.107 230 V CB 0.022 31.818 31.823 -0.044 0.000 0.797 230 V HN 0.228 nan 8.190 nan 0.000 0.467 231 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 0.048 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517