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_n 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 0.454 123.282 122.820 0.012 0.000 1.841 7 A HA 0.127 4.447 4.320 -0.000 0.000 0.214 7 A C 1.987 179.582 177.584 0.019 0.000 1.195 7 A CA 1.641 53.686 52.037 0.014 0.000 0.611 7 A CB -0.765 18.242 19.000 0.013 0.000 0.835 7 A HN 0.581 nan 8.150 nan 0.000 0.443 8 L N -0.258 120.977 121.223 0.019 0.000 2.046 8 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 8 L C 2.500 179.386 176.870 0.026 0.000 1.077 8 L CA 1.230 56.085 54.840 0.024 0.000 0.747 8 L CB -0.417 41.654 42.059 0.020 0.000 0.896 8 L HN 0.440 nan 8.230 nan 0.000 0.432 9 I N -0.668 119.913 120.570 0.019 0.000 2.194 9 I HA -0.373 3.797 4.170 -0.000 0.000 0.246 9 I C 2.514 178.645 176.117 0.023 0.000 1.093 9 I CA 1.473 62.782 61.300 0.015 0.000 1.355 9 I CB -0.404 37.602 38.000 0.009 0.000 1.046 9 I HN 0.405 nan 8.210 nan 0.000 0.413 10 Q N 0.476 120.293 119.800 0.027 0.000 2.172 10 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 10 Q C 1.927 177.959 176.000 0.052 0.000 0.964 10 Q CA 1.058 56.882 55.803 0.035 0.000 0.855 10 Q CB -0.193 28.562 28.738 0.028 0.000 0.918 10 Q HN 0.575 nan 8.270 nan 0.000 0.444 11 N N 0.932 119.664 118.700 0.053 0.000 2.149 11 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 11 N C 1.875 177.455 175.510 0.116 0.000 1.019 11 N CA 1.043 54.134 53.050 0.068 0.000 0.857 11 N CB -0.323 38.198 38.487 0.056 0.000 0.997 11 N HN 0.259 nan 8.380 nan 0.000 0.426 12 L N 0.396 121.693 121.223 0.124 0.000 2.023 12 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 12 L C 2.558 179.585 176.870 0.262 0.000 1.073 12 L CA 0.826 55.792 54.840 0.210 0.000 0.745 12 L CB -0.514 41.581 42.059 0.060 0.000 0.900 12 L HN 0.098 nan 8.230 nan 0.000 0.435 13 R N 0.268 120.835 120.500 0.112 0.000 2.170 13 R HA -0.209 4.131 4.340 -0.000 0.000 0.242 13 R C 1.856 178.250 176.300 0.157 0.000 1.145 13 R CA 1.705 57.867 56.100 0.104 0.000 0.984 13 R CB -0.195 30.137 30.300 0.053 0.000 0.869 13 R HN 0.414 nan 8.270 nan 0.000 0.455 14 D N -0.367 120.117 120.400 0.140 0.000 2.087 14 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 14 D C 1.725 178.088 176.300 0.106 0.000 0.980 14 D CA 1.894 55.958 54.000 0.107 0.000 0.849 14 D CB -0.114 40.730 40.800 0.073 0.000 1.001 14 D HN 0.274 nan 8.370 nan 0.000 0.452 15 S N -0.630 115.129 115.700 0.098 0.000 2.493 15 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 15 S C 1.932 176.429 174.600 -0.171 0.000 0.991 15 S CA 0.779 58.964 58.200 -0.024 0.000 0.957 15 S CB -0.635 62.532 63.200 -0.055 0.000 0.756 15 S HN 0.304 nan 8.310 nan 0.000 0.521 16 Y N 2.604 122.919 120.300 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 0.033 0.000 1.121 16 Y CA 1.343 59.459 58.100 0.026 0.000 1.144 16 Y CB -0.900 37.573 38.460 0.021 0.000 1.043 16 Y HN 0.468 nan 8.280 nan 0.000 0.528 17 T N -2.188 112.464 114.554 0.165 0.000 2.962 17 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 17 T C 1.385 176.129 174.700 0.075 0.000 1.088 17 T CA 1.119 63.288 62.100 0.115 0.000 1.127 17 T CB -0.118 68.813 68.868 0.105 0.000 0.883 17 T HN 0.144 nan 8.240 nan 0.000 0.493 18 E N 2.104 122.330 120.200 0.043 0.000 2.478 18 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 18 E C 0.869 177.468 176.600 -0.002 0.000 1.046 18 E CA 0.805 57.216 56.400 0.019 0.000 0.870 18 E CB -0.162 29.539 29.700 0.002 0.000 0.818 18 E HN 0.818 nan 8.360 nan 0.000 0.527 19 T N -0.953 113.590 114.554 -0.018 0.000 3.532 19 T HA 0.445 4.795 4.350 -0.000 0.000 0.241 19 T C -0.339 174.372 174.700 0.019 0.000 1.238 19 T CA -0.590 61.494 62.100 -0.026 0.000 1.405 19 T CB -0.232 68.577 68.868 -0.099 0.000 0.971 19 T HN -0.012 nan 8.240 nan 0.000 0.640 20 S N -0.343 115.390 115.700 0.054 0.000 2.841 20 S HA 0.567 5.037 4.470 -0.000 0.000 0.283 20 S C -0.745 173.924 174.600 0.115 0.000 0.839 20 S CA -0.571 57.685 58.200 0.093 0.000 0.843 20 S CB 0.239 63.495 63.200 0.092 0.000 1.059 20 S HN 1.550 nan 8.310 nan 0.000 0.502 21 S N 1.165 116.954 115.700 0.149 0.000 2.660 21 S HA 0.598 5.068 4.470 -0.000 0.000 0.264 21 S C 0.131 174.886 174.600 0.257 0.000 1.131 21 S CA -0.459 57.858 58.200 0.195 0.000 0.846 21 S CB -0.124 63.177 63.200 0.168 0.000 1.151 21 S HN 1.704 nan 8.310 nan 0.000 0.486 22 F N 2.107 122.152 119.950 0.158 0.000 2.154 22 F HA 0.030 4.557 4.527 -0.000 0.000 0.301 22 F C 2.456 178.302 175.800 0.078 0.000 1.087 22 F CA 2.228 60.328 58.000 0.167 0.000 1.274 22 F CB -0.966 38.125 39.000 0.153 0.000 1.009 22 F HN 0.808 nan 8.300 nan 0.000 0.485 23 A N 0.013 122.847 122.820 0.024 0.000 1.917 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 23 A C 2.326 179.807 177.584 -0.171 0.000 1.182 23 A CA 2.399 54.362 52.037 -0.124 0.000 0.633 23 A CB -1.414 17.583 19.000 -0.004 0.000 0.819 23 A HN 0.304 nan 8.150 nan 0.000 0.448 24 V N 0.611 120.504 119.914 -0.034 0.000 2.255 24 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 24 V C 2.401 178.497 176.094 0.003 0.000 1.038 24 V CA 1.660 63.971 62.300 0.018 0.000 1.008 24 V CB -0.748 31.200 31.823 0.208 0.000 0.645 24 V HN 0.523 nan 8.190 nan 0.000 0.449 25 I N -0.009 120.673 120.570 0.187 0.000 2.335 25 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 25 I C 2.551 178.571 176.117 -0.162 0.000 1.129 25 I CA 1.321 62.794 61.300 0.290 0.000 1.402 25 I CB -1.435 36.684 38.000 0.197 0.000 1.069 25 I HN 0.392 nan 8.210 nan 0.000 0.424 26 E N 1.094 121.033 120.200 -0.435 0.000 2.160 26 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 26 E C 1.947 178.272 176.600 -0.458 0.000 0.991 26 E CA 1.014 57.061 56.400 -0.588 0.000 0.810 26 E CB 0.017 29.211 29.700 -0.843 0.000 0.742 26 E HN 0.600 nan 8.360 nan 0.000 0.466 27 E N -1.163 118.710 120.200 -0.544 0.000 2.358 27 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 27 E C 1.769 177.952 176.600 -0.694 0.000 1.010 27 E CA 0.333 56.356 56.400 -0.628 0.000 0.856 27 E CB -0.059 29.206 29.700 -0.725 0.000 0.795 27 E HN 0.388 nan 8.360 nan 0.000 0.504 28 W N 1.029 122.189 121.300 -0.233 0.000 2.480 28 W HA 0.074 4.734 4.660 -0.000 0.000 0.299 28 W C 2.589 178.977 176.519 -0.218 0.000 1.187 28 W CA 0.538 57.758 57.345 -0.208 0.000 1.347 28 W CB -0.381 28.943 29.460 -0.227 0.000 1.121 28 W HN 0.003 nan 8.180 nan 0.000 0.533 29 A N 1.072 123.834 122.820 -0.096 0.000 1.865 29 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 29 A C 2.113 179.629 177.584 -0.113 0.000 1.191 29 A CA 2.761 54.712 52.037 -0.144 0.000 0.623 29 A CB -1.391 17.458 19.000 -0.251 0.000 0.826 29 A HN 0.202 nan 8.150 nan 0.000 0.444 30 A N -0.673 122.047 122.820 -0.167 0.000 1.877 30 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 30 A C 2.439 179.945 177.584 -0.129 0.000 1.186 30 A CA 2.035 53.983 52.037 -0.148 0.000 0.620 30 A CB -1.442 17.444 19.000 -0.190 0.000 0.822 30 A HN 0.755 nan 8.150 nan 0.000 0.443 31 G N -0.555 108.146 108.800 -0.166 0.000 2.433 31 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 31 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 31 G C 1.594 176.464 174.900 -0.049 0.000 1.186 31 G CA 1.843 46.864 45.100 -0.132 0.000 0.779 31 G HN 0.814 nan 8.290 nan 0.000 0.543 32 T N -0.956 113.593 114.554 -0.008 0.000 3.317 32 T HA 0.283 4.633 4.350 -0.000 0.000 0.250 32 T C 1.901 176.599 174.700 -0.005 0.000 1.106 32 T CA 0.559 62.669 62.100 0.016 0.000 0.986 32 T CB 0.113 69.009 68.868 0.047 0.000 1.010 32 T HN 0.230 nan 8.240 nan 0.000 0.560 33 L N -0.137 121.071 121.223 -0.025 0.000 2.121 33 L HA 0.171 4.511 4.340 -0.000 0.000 0.200 33 L C 2.795 179.655 176.870 -0.017 0.000 1.077 33 L CA 0.668 55.494 54.840 -0.023 0.000 0.766 33 L CB -0.345 41.691 42.059 -0.038 0.000 0.931 33 L HN 0.214 nan 8.230 nan 0.000 0.452 34 Q N 0.108 119.893 119.800 -0.026 0.000 2.187 34 Q HA -0.242 4.098 4.340 -0.000 0.000 0.199 34 Q C 1.817 177.809 176.000 -0.013 0.000 0.957 34 Q CA 1.461 57.251 55.803 -0.021 0.000 0.857 34 Q CB -0.327 28.393 28.738 -0.031 0.000 0.929 34 Q HN 0.654 nan 8.270 nan 0.000 0.453 35 E N 0.970 121.163 120.200 -0.012 0.000 2.396 35 E HA -0.152 4.198 4.350 -0.000 0.000 0.200 35 E C 1.824 178.428 176.600 0.006 0.000 1.023 35 E CA 0.468 56.867 56.400 -0.002 0.000 0.857 35 E CB -0.235 29.467 29.700 0.003 0.000 0.775 35 E HN 0.549 nan 8.360 nan 0.000 0.525 36 I N 1.034 121.607 120.570 0.006 0.000 2.454 36 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 36 I C 2.258 178.382 176.117 0.011 0.000 1.156 36 I CA 0.805 62.112 61.300 0.012 0.000 1.433 36 I CB -0.242 37.765 38.000 0.011 0.000 1.082 36 I HN 0.068 nan 8.210 nan 0.000 0.432 37 E N 0.914 121.117 120.200 0.005 0.000 2.085 37 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 37 E C 2.260 178.864 176.600 0.006 0.000 0.994 37 E CA 1.483 57.885 56.400 0.002 0.000 0.801 37 E CB -0.487 29.211 29.700 -0.003 0.000 0.743 37 E HN 0.561 nan 8.360 nan 0.000 0.453 38 G N 0.862 109.667 108.800 0.009 0.000 2.479 38 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.220 38 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.220 38 G C 1.629 176.543 174.900 0.024 0.000 1.115 38 G CA 0.649 45.758 45.100 0.014 0.000 0.757 38 G HN 0.226 nan 8.290 nan 0.000 0.560 39 I N 0.360 120.946 120.570 0.026 0.000 2.810 39 I HA 0.146 4.316 4.170 -0.000 0.000 0.262 39 I C 2.996 179.136 176.117 0.039 0.000 1.131 39 I CA 0.634 61.960 61.300 0.043 0.000 1.453 39 I CB -0.168 37.859 38.000 0.045 0.000 1.161 39 I HN 0.112 nan 8.210 nan 0.000 0.444 40 A N 1.038 123.871 122.820 0.021 0.000 2.178 40 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 40 A C 2.227 179.797 177.584 -0.023 0.000 1.157 40 A CA 1.409 53.449 52.037 0.005 0.000 0.689 40 A CB -0.283 18.718 19.000 0.002 0.000 0.787 40 A HN 0.234 nan 8.150 nan 0.000 0.465 41 K N -0.844 119.550 120.400 -0.010 0.000 2.108 41 K HA 0.206 4.526 4.320 -0.000 0.000 0.204 41 K C 2.223 178.815 176.600 -0.012 0.000 1.036 41 K CA 1.000 57.275 56.287 -0.020 0.000 0.965 41 K CB -0.797 31.701 32.500 -0.003 0.000 0.804 41 K HN 0.337 nan 8.250 nan 0.000 0.454 42 A N 1.843 124.683 122.820 0.033 0.000 2.194 42 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 42 A C 2.112 179.745 177.584 0.082 0.000 1.162 42 A CA 1.919 54.004 52.037 0.080 0.000 0.674 42 A CB -0.478 18.603 19.000 0.136 0.000 0.789 42 A HN 0.338 nan 8.150 nan 0.000 0.470 43 A N -0.158 122.675 122.820 0.023 0.000 1.858 43 A HA 0.341 4.661 4.320 -0.000 0.000 0.215 43 A C 2.480 179.820 177.584 -0.407 0.000 1.320 43 A CA 1.515 53.543 52.037 -0.016 0.000 0.601 43 A CB -1.474 17.507 19.000 -0.032 0.000 0.976 43 A HN 1.253 nan 8.150 nan 0.000 0.470 44 A N -0.215 122.253 122.820 -0.587 0.000 2.067 44 A HA -0.304 4.016 4.320 -0.000 0.000 0.224 44 A C 1.799 179.242 177.584 -0.234 0.000 1.172 44 A CA 2.313 54.010 52.037 -0.567 0.000 0.662 44 A CB -0.803 18.042 19.000 -0.258 0.000 0.814 44 A HN 0.725 nan 8.150 nan 0.000 0.468 45 E N -0.669 119.472 120.200 -0.098 0.000 2.028 45 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 45 E C 2.369 179.012 176.600 0.073 0.000 0.984 45 E CA 0.905 57.307 56.400 0.004 0.000 0.800 45 E CB -0.308 29.404 29.700 0.021 0.000 0.758 45 E HN 0.629 nan 8.360 nan 0.000 0.448 46 A N 1.135 124.038 122.820 0.137 0.000 2.070 46 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 46 A C 1.571 179.297 177.584 0.236 0.000 1.159 46 A CA 1.474 53.617 52.037 0.178 0.000 0.656 46 A CB -0.634 18.471 19.000 0.174 0.000 0.800 46 A HN 0.205 nan 8.150 nan 0.000 0.453 47 H N -0.473 118.610 119.070 0.022 0.000 2.284 47 H HA 0.032 4.588 4.556 -0.000 0.000 0.304 47 H C 2.444 177.785 175.328 0.022 0.000 1.069 47 H CA 1.010 57.071 56.048 0.021 0.000 1.327 47 H CB -1.137 28.639 29.762 0.022 0.000 1.387 47 H HN 0.395 nan 8.280 nan 0.000 0.498 48 G N 0.444 109.346 108.800 0.170 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 1.726 176.672 174.900 0.077 0.000 1.125 48 G CA 1.460 46.616 45.100 0.094 0.000 0.755 48 G HN 0.331 nan 8.290 nan 0.000 0.565 49 V N 1.020 120.982 119.914 0.080 0.000 2.548 49 V HA -0.037 4.083 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 1.054 63.389 62.300 0.059 0.000 1.065 49 V CB -0.243 31.612 31.823 0.054 0.000 0.681 49 V HN 0.416 nan 8.190 nan 0.000 0.462 50 I N -0.330 120.269 120.570 0.049 0.000 2.493 50 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 50 I C 2.662 178.798 176.117 0.032 0.000 1.160 50 I CA 1.198 62.514 61.300 0.026 0.000 1.445 50 I CB -0.445 37.556 38.000 0.001 0.000 1.086 50 I HN 0.235 nan 8.210 nan 0.000 0.433 51 R N 0.973 121.503 120.500 0.050 0.000 2.115 51 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 51 R C 1.882 178.230 176.300 0.079 0.000 1.111 51 R CA 1.171 57.311 56.100 0.066 0.000 0.976 51 R CB -0.272 30.069 30.300 0.068 0.000 0.870 51 R HN 0.494 nan 8.270 nan 0.000 0.445 52 N N -0.103 118.633 118.700 0.060 0.000 2.300 52 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 52 N C 1.526 177.059 175.510 0.038 0.000 1.016 52 N CA 1.014 54.099 53.050 0.058 0.000 0.876 52 N CB -0.026 38.487 38.487 0.044 0.000 0.979 52 N HN 0.039 nan 8.380 nan 0.000 0.432 53 S N 0.208 115.919 115.700 0.018 0.000 2.388 53 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 53 S C 2.008 176.573 174.600 -0.058 0.000 1.034 53 S CA 0.821 59.013 58.200 -0.014 0.000 0.963 53 S CB -0.288 62.908 63.200 -0.006 0.000 0.827 53 S HN 0.308 nan 8.310 nan 0.000 0.481 54 T N 0.219 114.751 114.554 -0.038 0.000 2.833 54 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 54 T C -0.321 174.249 174.700 -0.217 0.000 1.054 54 T CA 1.193 63.242 62.100 -0.085 0.000 1.135 54 T CB -0.156 68.718 68.868 0.009 0.000 0.869 54 T HN 0.320 nan 8.240 nan 0.000 0.466 55 Y N 0.068 120.373 120.300 0.009 0.000 2.541 55 Y HA 0.522 5.072 4.550 -0.000 0.000 0.350 55 Y C 0.239 176.144 175.900 0.008 0.000 1.075 55 Y CA -1.154 56.951 58.100 0.008 0.000 1.302 55 Y CB 1.370 39.835 38.460 0.007 0.000 1.094 55 Y HN 0.005 nan 8.280 nan 0.000 0.579 56 G N 2.948 111.803 108.800 0.093 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 -0.933 173.982 174.900 0.025 0.000 2.594 56 G CA -0.948 44.201 45.100 0.082 0.000 0.600 56 G HN 0.384 nan 8.290 nan 0.000 0.341 57 R N 1.736 122.274 120.500 0.063 0.000 2.501 57 R HA 0.347 4.687 4.340 -0.000 0.000 0.319 57 R C 1.219 177.524 176.300 0.009 0.000 0.913 57 R CA 1.001 57.112 56.100 0.018 0.000 1.104 57 R CB -0.089 30.279 30.300 0.113 0.000 0.901 57 R HN 1.648 nan 8.270 nan 0.000 0.407 58 A N 2.695 125.503 122.820 -0.019 0.000 6.458 58 A HA -0.271 4.049 4.320 -0.000 0.000 0.279 58 A C 0.049 177.632 177.584 -0.002 0.000 2.024 58 A CA 1.411 53.441 52.037 -0.011 0.000 0.770 58 A CB -0.499 18.499 19.000 -0.002 0.000 1.107 58 A HN 0.897 nan 8.150 nan 0.000 0.396 59 Q N -3.298 116.502 119.800 0.000 0.000 3.025 59 Q HA 0.497 4.837 4.340 -0.000 0.000 0.333 59 Q C -0.659 175.343 176.000 0.003 0.000 0.808 59 Q CA 0.136 55.941 55.803 0.003 0.000 0.927 59 Q CB 0.270 29.009 28.738 0.001 0.000 1.413 59 Q HN 2.377 nan 8.270 nan 0.000 0.486 60 A N 1.008 123.831 122.820 0.004 0.000 2.610 60 A HA 0.374 4.694 4.320 -0.000 0.000 0.291 60 A C -0.043 177.545 177.584 0.007 0.000 1.116 60 A CA 0.870 52.910 52.037 0.005 0.000 0.963 60 A CB 0.334 19.337 19.000 0.005 0.000 1.220 60 A HN 0.562 nan 8.150 nan 0.000 0.530 61 E N 0.288 120.491 120.200 0.005 0.000 9.129 61 E HA -0.213 4.137 4.350 -0.000 0.000 0.468 61 E C -0.935 175.667 176.600 0.004 0.000 1.365 61 E CA 1.183 57.586 56.400 0.005 0.000 2.372 61 E CB -0.503 29.205 29.700 0.012 0.000 1.025 61 E HN 0.476 nan 8.360 nan 0.000 0.292 62 K N 0.613 121.013 120.400 -0.000 0.000 1.032 62 K HA -0.007 4.313 4.320 -0.000 0.000 1.058 62 K C -1.084 175.509 176.600 -0.012 0.000 0.527 62 K CA 0.747 57.032 56.287 -0.003 0.000 0.772 62 K CB -0.840 31.660 32.500 0.001 0.000 3.528 62 K HN 0.575 nan 8.250 nan 0.000 0.104 63 S N 3.430 119.118 115.700 -0.021 0.000 4.588 63 S HA -0.153 4.317 4.470 -0.000 0.000 0.498 63 S C -1.636 172.947 174.600 -0.028 0.000 0.720 63 S CA 0.194 58.374 58.200 -0.033 0.000 1.257 63 S CB -0.526 62.651 63.200 -0.039 0.000 1.968 63 S HN 0.327 nan 8.310 nan 0.000 0.362 64 P HA 0.111 nan 4.420 nan 0.000 0.265 64 P C 0.468 177.755 177.300 -0.022 0.000 1.222 64 P CA -0.058 63.029 63.100 -0.022 0.000 0.767 64 P CB 0.641 32.327 31.700 -0.023 0.000 0.801 65 E N 2.044 122.235 120.200 -0.014 0.000 2.106 65 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 65 E C 1.821 178.417 176.600 -0.007 0.000 0.984 65 E CA 1.061 57.454 56.400 -0.012 0.000 0.806 65 E CB 0.029 29.725 29.700 -0.008 0.000 0.750 65 E HN 0.584 nan 8.360 nan 0.000 0.458 66 Q N 0.126 119.924 119.800 -0.003 0.000 2.230 66 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 66 Q C 2.215 178.218 176.000 0.004 0.000 0.963 66 Q CA 0.612 56.417 55.803 0.004 0.000 0.866 66 Q CB 0.154 28.897 28.738 0.009 0.000 0.931 66 Q HN 0.352 nan 8.270 nan 0.000 0.452 67 L N 0.414 121.634 121.223 -0.005 0.000 2.027 67 L HA -0.174 4.165 4.340 -0.000 0.000 0.206 67 L C 2.448 179.310 176.870 -0.014 0.000 1.074 67 L CA 1.013 55.847 54.840 -0.009 0.000 0.745 67 L CB -0.844 41.198 42.059 -0.027 0.000 0.898 67 L HN 0.328 nan 8.230 nan 0.000 0.433 68 L N -1.531 119.678 121.223 -0.024 0.000 2.275 68 L HA 0.072 4.412 4.340 -0.000 0.000 0.215 68 L C 2.269 179.140 176.870 0.000 0.000 1.119 68 L CA 1.717 56.544 54.840 -0.022 0.000 0.790 68 L CB -1.340 40.701 42.059 -0.031 0.000 0.919 68 L HN 0.044 nan 8.230 nan 0.000 0.443 69 G N -0.041 108.762 108.800 0.005 0.000 2.422 69 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 69 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 69 G C 1.375 176.294 174.900 0.031 0.000 1.140 69 G CA 0.986 46.095 45.100 0.015 0.000 0.775 69 G HN 0.292 nan 8.290 nan 0.000 0.545 70 V N 0.862 120.797 119.914 0.035 0.000 2.302 70 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 70 V C 2.856 179.001 176.094 0.086 0.000 1.036 70 V CA 1.083 63.417 62.300 0.058 0.000 1.020 70 V CB -0.379 31.472 31.823 0.047 0.000 0.657 70 V HN 0.315 nan 8.190 nan 0.000 0.453 71 L N -0.367 120.890 121.223 0.058 0.000 2.079 71 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 71 L C 2.678 179.622 176.870 0.123 0.000 1.081 71 L CA 1.407 56.297 54.840 0.083 0.000 0.752 71 L CB -0.761 41.316 42.059 0.029 0.000 0.896 71 L HN 0.364 nan 8.230 nan 0.000 0.433 72 Q N 0.297 120.140 119.800 0.072 0.000 2.119 72 Q HA -0.148 4.192 4.340 -0.000 0.000 0.201 72 Q C 2.341 178.383 176.000 0.070 0.000 0.972 72 Q CA 1.397 57.233 55.803 0.055 0.000 0.847 72 Q CB -0.037 28.715 28.738 0.024 0.000 0.903 72 Q HN 0.450 nan 8.270 nan 0.000 0.433 73 R N -1.059 119.493 120.500 0.087 0.000 2.115 73 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 73 R C 2.072 178.449 176.300 0.128 0.000 1.100 73 R CA 1.062 57.215 56.100 0.087 0.000 0.980 73 R CB -0.121 30.228 30.300 0.082 0.000 0.875 73 R HN 0.267 nan 8.270 nan 0.000 0.445 74 Y N 0.974 121.295 120.300 0.036 0.000 2.153 74 Y HA -0.160 4.390 4.550 0.000 0.000 0.289 74 Y C 2.413 178.343 175.900 0.050 0.000 1.119 74 Y CA 1.416 59.544 58.100 0.047 0.000 1.116 74 Y CB -0.154 38.338 38.460 0.053 0.000 1.004 74 Y HN -0.050 nan 8.280 nan 0.000 0.501 75 Q N 0.013 119.969 119.800 0.260 0.000 2.248 75 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 75 Q C 1.615 177.633 176.000 0.029 0.000 0.984 75 Q CA 1.987 57.866 55.803 0.127 0.000 0.875 75 Q CB -0.249 28.578 28.738 0.149 0.000 0.910 75 Q HN 0.611 nan 8.270 nan 0.000 0.433 76 D N -0.447 119.971 120.400 0.031 0.000 2.117 76 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 76 D C 1.716 178.039 176.300 0.038 0.000 0.987 76 D CA 0.786 54.793 54.000 0.012 0.000 0.829 76 D CB -0.032 40.775 40.800 0.011 0.000 0.961 76 D HN 0.221 nan 8.370 nan 0.000 0.460 77 L N 0.059 121.267 121.223 -0.024 0.000 2.027 77 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 77 L C 2.271 179.102 176.870 -0.064 0.000 1.074 77 L CA 1.416 56.230 54.840 -0.044 0.000 0.745 77 L CB -0.723 41.278 42.059 -0.097 0.000 0.898 77 L HN 0.235 nan 8.230 nan 0.000 0.433 78 C N -0.376 118.817 119.300 -0.179 0.000 2.391 78 C HA -0.261 4.199 4.460 -0.000 0.000 0.276 78 C C 2.770 177.762 174.990 0.003 0.000 1.217 78 C CA 1.169 60.105 59.018 -0.137 0.000 1.766 78 C CB -1.542 26.086 27.740 -0.187 0.000 2.046 78 C HN 0.706 nan 8.230 nan 0.000 0.475 79 H N 1.775 120.817 119.070 -0.046 0.000 2.265 79 H HA -0.136 4.420 4.556 -0.000 0.000 0.295 79 H C 1.937 177.297 175.328 0.053 0.000 1.084 79 H CA 2.271 58.321 56.048 0.004 0.000 1.261 79 H CB -0.642 29.116 29.762 -0.005 0.000 1.360 79 H HN 0.483 nan 8.280 nan 0.000 0.487 80 N N 0.645 119.401 118.700 0.093 0.000 2.007 80 N HA -0.161 4.579 4.740 -0.000 0.000 0.197 80 N C 2.338 177.829 175.510 -0.032 0.000 1.050 80 N CA 1.679 54.752 53.050 0.038 0.000 0.856 80 N CB -0.790 37.770 38.487 0.121 0.000 1.050 80 N HN 0.195 nan 8.380 nan 0.000 0.423 81 V N 1.271 121.185 119.914 0.000 0.000 2.231 81 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 81 V C 2.187 178.247 176.094 -0.056 0.000 1.058 81 V CA 2.009 64.300 62.300 -0.015 0.000 1.022 81 V CB -0.894 30.926 31.823 -0.006 0.000 0.640 81 V HN 0.327 nan 8.190 nan 0.000 0.445 82 Y N 0.147 120.358 120.300 -0.147 0.000 2.151 82 Y HA -0.326 4.224 4.550 0.000 0.000 0.284 82 Y C 2.549 178.322 175.900 -0.211 0.000 1.166 82 Y CA 2.054 60.058 58.100 -0.160 0.000 1.163 82 Y CB -0.539 37.838 38.460 -0.139 0.000 0.974 82 Y HN 0.300 nan 8.280 nan 0.000 0.511 83 C N 0.305 119.513 119.300 -0.155 0.000 2.440 83 C HA -0.180 4.280 4.460 -0.000 0.000 0.278 83 C C 2.555 177.312 174.990 -0.388 0.000 1.295 83 C CA 1.293 60.164 59.018 -0.245 0.000 1.738 83 C CB -1.155 26.462 27.740 -0.206 0.000 1.987 83 C HN 0.624 nan 8.230 nan 0.000 0.492 84 Q N 0.861 120.448 119.800 -0.355 0.000 2.167 84 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 84 Q C 2.465 177.981 176.000 -0.806 0.000 0.970 84 Q CA 1.688 57.118 55.803 -0.621 0.000 0.855 84 Q CB -0.282 28.411 28.738 -0.076 0.000 0.911 84 Q HN 0.758 nan 8.270 nan 0.000 0.438 85 A N 1.158 123.668 122.820 -0.516 0.000 1.872 85 A HA -0.156 4.164 4.320 -0.000 0.000 0.214 85 A C 1.910 179.183 177.584 -0.518 0.000 1.187 85 A CA 0.971 52.732 52.037 -0.460 0.000 0.614 85 A CB -0.263 18.531 19.000 -0.344 0.000 0.826 85 A HN 0.130 nan 8.150 nan 0.000 0.442 86 E N -0.054 119.795 120.200 -0.585 0.000 2.333 86 E HA -0.128 4.222 4.350 -0.000 0.000 0.200 86 E C 1.838 178.191 176.600 -0.411 0.000 1.010 86 E CA 1.524 57.627 56.400 -0.496 0.000 0.841 86 E CB -0.442 28.945 29.700 -0.523 0.000 0.757 86 E HN 0.646 nan 8.360 nan 0.000 0.508 87 T N 0.484 114.695 114.554 -0.571 0.000 2.937 87 T HA 0.078 4.428 4.350 -0.000 0.000 0.260 87 T C 2.086 176.505 174.700 -0.468 0.000 1.051 87 T CA 0.314 62.079 62.100 -0.557 0.000 1.141 87 T CB 0.057 68.359 68.868 -0.943 0.000 0.879 87 T HN 0.123 nan 8.240 nan 0.000 0.459 88 I N 1.058 121.280 120.570 -0.580 0.000 2.252 88 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 88 I C 2.826 178.847 176.117 -0.160 0.000 1.102 88 I CA 1.099 62.207 61.300 -0.320 0.000 1.385 88 I CB -0.395 37.423 38.000 -0.303 0.000 1.064 88 I HN 0.128 nan 8.210 nan 0.000 0.414 89 R N 1.113 121.492 120.500 -0.203 0.000 2.083 89 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 89 R C 2.342 178.584 176.300 -0.097 0.000 1.137 89 R CA 2.493 58.510 56.100 -0.138 0.000 0.951 89 R CB -0.429 29.765 30.300 -0.177 0.000 0.851 89 R HN 0.402 nan 8.270 nan 0.000 0.434 90 T N -0.299 114.185 114.554 -0.116 0.000 2.720 90 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 90 T C 1.986 176.681 174.700 -0.007 0.000 1.037 90 T CA 1.481 63.546 62.100 -0.058 0.000 1.144 90 T CB -0.593 68.242 68.868 -0.056 0.000 0.864 90 T HN 0.070 nan 8.240 nan 0.000 0.444 91 V N 1.351 121.266 119.914 0.001 0.000 2.469 91 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 91 V C 2.456 178.596 176.094 0.078 0.000 1.064 91 V CA 1.401 63.740 62.300 0.065 0.000 1.066 91 V CB -0.675 31.213 31.823 0.110 0.000 0.667 91 V HN 0.517 nan 8.190 nan 0.000 0.461 92 I N 0.082 120.683 120.570 0.053 0.000 2.339 92 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 92 I C 2.639 178.771 176.117 0.024 0.000 1.096 92 I CA 1.113 62.444 61.300 0.052 0.000 1.408 92 I CB -0.656 37.368 38.000 0.040 0.000 1.092 92 I HN 0.238 nan 8.210 nan 0.000 0.423 93 A N 1.217 124.034 122.820 -0.004 0.000 2.084 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.221 93 A C 2.060 179.651 177.584 0.012 0.000 1.161 93 A CA 1.410 53.438 52.037 -0.015 0.000 0.653 93 A CB -0.623 18.357 19.000 -0.032 0.000 0.802 93 A HN 0.371 nan 8.150 nan 0.000 0.457 94 I N -1.473 119.117 120.570 0.033 0.000 3.251 94 I HA 0.011 4.181 4.170 -0.000 0.000 0.277 94 I C 1.734 177.887 176.117 0.060 0.000 1.268 94 I CA 0.987 62.320 61.300 0.054 0.000 1.449 94 I CB -0.862 37.189 38.000 0.084 0.000 1.083 94 I HN 0.160 nan 8.210 nan 0.000 0.464 95 R N -0.076 120.459 120.500 0.057 0.000 2.432 95 R HA 0.341 4.681 4.340 -0.000 0.000 0.260 95 R C 0.381 176.714 176.300 0.055 0.000 0.935 95 R CA -0.054 56.082 56.100 0.060 0.000 1.080 95 R CB 0.053 30.395 30.300 0.070 0.000 1.155 95 R HN 0.144 nan 8.270 nan 0.000 0.531 96 I N 3.946 124.547 120.570 0.052 0.000 2.421 96 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 96 I C -1.474 174.684 176.117 0.069 0.000 1.089 96 I CA -1.552 59.789 61.300 0.069 0.000 1.354 96 I CB 0.470 38.512 38.000 0.069 0.000 1.413 96 I HN -0.021 nan 8.210 nan 0.000 0.513 97 P HA -0.015 nan 4.420 nan 0.000 0.272 97 P C -0.258 177.082 177.300 0.068 0.000 1.254 97 P CA -0.462 62.672 63.100 0.057 0.000 0.795 97 P CB 0.537 32.263 31.700 0.044 0.000 1.022 98 E N 0.320 120.552 120.200 0.052 0.000 2.480 98 E HA -0.136 4.214 4.350 -0.000 0.000 0.258 98 E C -0.111 176.530 176.600 0.068 0.000 0.984 98 E CA -0.045 56.390 56.400 0.059 0.000 0.930 98 E CB -0.074 29.646 29.700 0.034 0.000 0.936 98 E HN 0.400 nan 8.360 nan 0.000 0.466 99 H N 5.076 124.155 119.070 0.015 0.000 2.975 99 H HA 0.106 4.662 4.556 -0.000 0.000 0.303 99 H C -0.407 174.923 175.328 0.002 0.000 1.023 99 H CA 0.883 56.937 56.048 0.010 0.000 1.473 99 H CB 0.312 30.082 29.762 0.012 0.000 1.498 99 H HN 0.581 nan 8.280 nan 0.000 0.549 100 K N 2.329 122.358 120.400 -0.619 0.000 2.580 100 K HA 0.263 4.583 4.320 -0.000 0.000 0.288 100 K C -0.761 175.608 176.600 -0.385 0.000 1.041 100 K CA -1.012 54.989 56.287 -0.477 0.000 0.855 100 K CB 0.690 33.071 32.500 -0.200 0.000 1.543 100 K HN 0.328 nan 8.250 nan 0.000 0.388 101 E N 0.468 120.533 120.200 -0.224 0.000 2.405 101 E HA 0.211 4.561 4.350 -0.000 0.000 0.214 101 E C -1.238 175.303 176.600 -0.097 0.000 1.101 101 E CA -0.016 56.297 56.400 -0.145 0.000 1.254 101 E CB 0.506 30.144 29.700 -0.103 0.000 1.240 101 E HN 0.370 nan 8.360 nan 0.000 0.439 102 E N -1.023 119.120 120.200 -0.095 0.000 2.458 102 E HA 0.239 4.589 4.350 -0.000 0.000 0.278 102 E C -0.611 175.953 176.600 -0.061 0.000 1.004 102 E CA -0.898 55.460 56.400 -0.069 0.000 0.823 102 E CB 1.113 30.775 29.700 -0.063 0.000 1.396 102 E HN -0.100 nan 8.360 nan 0.000 0.463 103 D N 0.113 120.483 120.400 -0.050 0.000 3.044 103 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 103 D C 0.389 176.667 176.300 -0.037 0.000 1.191 103 D CA 0.701 54.677 54.000 -0.041 0.000 0.881 103 D CB -0.627 40.153 40.800 -0.034 0.000 1.115 103 D HN 0.315 nan 8.370 nan 0.000 0.408 104 N N -0.144 118.530 118.700 -0.045 0.000 2.627 104 N HA -0.024 4.716 4.740 -0.000 0.000 0.196 104 N C 1.504 176.992 175.510 -0.035 0.000 1.268 104 N CA 0.344 53.368 53.050 -0.043 0.000 0.904 104 N CB 0.050 38.502 38.487 -0.059 0.000 1.016 104 N HN 0.488 nan 8.380 nan 0.000 0.448 105 L N -0.596 120.608 121.223 -0.032 0.000 2.044 105 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 105 L C 2.482 179.339 176.870 -0.022 0.000 1.075 105 L CA 1.263 56.085 54.840 -0.029 0.000 0.747 105 L CB -0.828 41.211 42.059 -0.034 0.000 0.903 105 L HN 0.158 nan 8.230 nan 0.000 0.435 106 G N 0.121 108.908 108.800 -0.022 0.000 2.414 106 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 106 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 106 G C 1.599 176.508 174.900 0.016 0.000 1.188 106 G CA 0.971 46.062 45.100 -0.015 0.000 0.783 106 G HN 0.179 nan 8.290 nan 0.000 0.537 107 V N 1.934 121.863 119.914 0.025 0.000 2.324 107 V HA -0.225 3.895 4.120 -0.000 0.000 0.250 107 V C 3.337 179.489 176.094 0.097 0.000 1.060 107 V CA 2.124 64.467 62.300 0.071 0.000 1.042 107 V CB -1.289 30.558 31.823 0.040 0.000 0.650 107 V HN 0.484 nan 8.190 nan 0.000 0.450 108 A N 0.065 122.897 122.820 0.020 0.000 1.892 108 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 108 A C 2.435 180.063 177.584 0.074 0.000 1.188 108 A CA 2.403 54.448 52.037 0.013 0.000 0.631 108 A CB -0.891 18.100 19.000 -0.014 0.000 0.822 108 A HN 0.351 nan 8.150 nan 0.000 0.447 109 V N 0.137 120.081 119.914 0.051 0.000 2.252 109 V HA -0.397 3.722 4.120 -0.000 0.000 0.249 109 V C 2.685 178.828 176.094 0.081 0.000 1.056 109 V CA 2.460 64.789 62.300 0.049 0.000 1.022 109 V CB -1.126 30.705 31.823 0.014 0.000 0.641 109 V HN 0.684 nan 8.190 nan 0.000 0.445 110 Q N -0.796 119.063 119.800 0.098 0.000 2.062 110 Q HA -0.306 4.034 4.340 -0.000 0.000 0.209 110 Q C 2.212 178.265 176.000 0.090 0.000 0.996 110 Q CA 2.444 58.305 55.803 0.096 0.000 0.859 110 Q CB -0.409 28.395 28.738 0.110 0.000 0.920 110 Q HN 0.727 nan 8.270 nan 0.000 0.415 111 H N 0.066 119.151 119.070 0.025 0.000 2.321 111 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 111 H C 2.037 177.379 175.328 0.024 0.000 1.087 111 H CA 1.581 57.643 56.048 0.023 0.000 1.319 111 H CB -0.377 29.397 29.762 0.021 0.000 1.379 111 H HN 0.378 nan 8.280 nan 0.000 0.501 112 A N 0.200 123.112 122.820 0.153 0.000 1.883 112 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 112 A C 2.616 180.241 177.584 0.070 0.000 1.186 112 A CA 1.989 54.082 52.037 0.093 0.000 0.624 112 A CB -0.931 18.113 19.000 0.072 0.000 0.822 112 A HN 0.258 nan 8.150 nan 0.000 0.444 113 V N -0.055 119.900 119.914 0.069 0.000 2.427 113 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 113 V C 2.524 178.644 176.094 0.043 0.000 1.051 113 V CA 1.786 64.127 62.300 0.068 0.000 1.048 113 V CB -0.787 31.089 31.823 0.089 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N -0.513 120.719 121.223 0.015 0.000 2.083 114 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 114 L C 2.597 179.460 176.870 -0.012 0.000 1.083 114 L CA 1.698 56.523 54.840 -0.025 0.000 0.752 114 L CB -0.462 41.540 42.059 -0.095 0.000 0.899 114 L HN 0.285 nan 8.230 nan 0.000 0.433 115 K N -0.215 120.193 120.400 0.013 0.000 2.147 115 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 115 K C 2.028 178.644 176.600 0.026 0.000 1.049 115 K CA 1.197 57.498 56.287 0.023 0.000 0.936 115 K CB -0.050 32.475 32.500 0.042 0.000 0.722 115 K HN 0.288 nan 8.250 nan 0.000 0.446 116 I N 0.538 121.128 120.570 0.033 0.000 2.333 116 I HA -0.211 3.959 4.170 -0.000 0.000 0.246 116 I C 1.858 177.991 176.117 0.028 0.000 1.106 116 I CA 1.099 62.422 61.300 0.039 0.000 1.411 116 I CB 0.102 38.133 38.000 0.051 0.000 1.082 116 I HN 0.133 nan 8.210 nan 0.000 0.420 117 I N 1.172 121.750 120.570 0.013 0.000 2.127 117 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 117 I C 2.234 178.338 176.117 -0.022 0.000 1.075 117 I CA 1.962 63.252 61.300 -0.016 0.000 1.334 117 I CB -0.600 37.375 38.000 -0.043 0.000 1.040 117 I HN 0.357 nan 8.210 nan 0.000 0.405 118 D N 1.114 121.503 120.400 -0.019 0.000 2.154 118 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 118 D C 2.018 178.326 176.300 0.012 0.000 1.003 118 D CA 1.934 55.928 54.000 -0.011 0.000 0.849 118 D CB -0.065 40.732 40.800 -0.005 0.000 0.942 118 D HN 0.341 nan 8.370 nan 0.000 0.446 119 E N -0.299 119.914 120.200 0.022 0.000 2.058 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 119 E C 2.412 179.036 176.600 0.041 0.000 0.997 119 E CA 0.595 57.015 56.400 0.035 0.000 0.801 119 E CB -0.260 29.468 29.700 0.047 0.000 0.746 119 E HN 0.371 nan 8.360 nan 0.000 0.450 120 L N 1.107 122.352 121.223 0.038 0.000 2.013 120 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 120 L C 2.333 179.232 176.870 0.049 0.000 1.073 120 L CA 1.615 56.480 54.840 0.042 0.000 0.753 120 L CB -0.298 41.772 42.059 0.019 0.000 0.890 120 L HN 0.223 nan 8.230 nan 0.000 0.432 121 E N -0.160 120.068 120.200 0.046 0.000 2.118 121 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 121 E C 2.151 178.831 176.600 0.134 0.000 0.992 121 E CA 1.432 57.911 56.400 0.131 0.000 0.804 121 E CB -0.141 29.620 29.700 0.102 0.000 0.741 121 E HN 0.571 nan 8.360 nan 0.000 0.458 122 I N 1.314 121.929 120.570 0.075 0.000 2.286 122 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 122 I C 2.262 178.396 176.117 0.028 0.000 1.115 122 I CA 0.933 62.261 61.300 0.047 0.000 1.392 122 I CB -0.273 37.745 38.000 0.029 0.000 1.065 122 I HN 0.007 nan 8.210 nan 0.000 0.418 123 K N 0.542 120.957 120.400 0.025 0.000 2.097 123 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 123 K C 2.000 178.616 176.600 0.026 0.000 1.049 123 K CA 2.001 58.290 56.287 0.004 0.000 0.933 123 K CB -0.887 31.618 32.500 0.008 0.000 0.717 123 K HN 0.462 nan 8.250 nan 0.000 0.442 124 T N -1.132 113.447 114.554 0.041 0.000 3.160 124 T HA 0.085 4.435 4.350 -0.000 0.000 0.257 124 T C 1.579 176.283 174.700 0.007 0.000 1.147 124 T CA 0.380 62.496 62.100 0.026 0.000 1.064 124 T CB -0.136 68.759 68.868 0.044 0.000 0.949 124 T HN 0.073 nan 8.240 nan 0.000 0.526 125 L N -0.608 120.620 121.223 0.007 0.000 2.817 125 L HA 0.448 4.788 4.340 -0.000 0.000 0.248 125 L C 2.471 179.343 176.870 0.003 0.000 1.133 125 L CA 0.205 55.034 54.840 -0.018 0.000 0.935 125 L CB 0.157 42.188 42.059 -0.048 0.000 1.266 125 L HN 0.399 nan 8.230 nan 0.000 0.535 126 G N -1.009 107.801 108.800 0.017 0.000 2.777 126 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.211 126 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.211 126 G C 1.213 176.135 174.900 0.038 0.000 1.149 126 G CA 0.517 45.626 45.100 0.013 0.000 0.785 126 G HN 0.268 nan 8.290 nan 0.000 0.536 127 S N -0.904 114.849 115.700 0.088 0.000 2.679 127 S HA 0.163 4.633 4.470 -0.000 0.000 0.258 127 S C 1.824 176.588 174.600 0.274 0.000 1.068 127 S CA 0.208 58.507 58.200 0.166 0.000 1.115 127 S CB 0.840 64.175 63.200 0.225 0.000 1.078 127 S HN 0.345 nan 8.310 nan 0.000 0.603 128 G N 1.142 110.042 108.800 0.166 0.000 3.234 128 G HA2 0.100 4.060 3.960 -0.000 0.000 0.221 128 G HA3 0.100 4.060 3.960 -0.000 0.000 0.221 128 G C 0.611 175.564 174.900 0.088 0.000 1.229 128 G CA 0.285 45.454 45.100 0.116 0.000 0.909 128 G HN 0.245 nan 8.290 nan 0.000 0.510 129 E N -0.642 119.623 120.200 0.108 0.000 2.679 129 E HA 0.050 4.400 4.350 -0.000 0.000 0.221 129 E C 1.468 178.121 176.600 0.089 0.000 0.928 129 E CA -0.108 56.334 56.400 0.071 0.000 1.296 129 E CB 0.247 29.969 29.700 0.037 0.000 1.235 129 E HN 0.332 nan 8.360 nan 0.000 0.622 130 K N 0.812 121.289 120.400 0.130 0.000 2.589 130 K HA -0.008 4.312 4.320 -0.000 0.000 0.195 130 K C 1.814 178.485 176.600 0.119 0.000 1.040 130 K CA 0.614 56.999 56.287 0.162 0.000 0.950 130 K CB 0.103 32.712 32.500 0.183 0.000 0.781 130 K HN -0.120 nan 8.250 nan 0.000 0.486 131 S N -0.036 115.705 115.700 0.068 0.000 2.371 131 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 131 S C 1.963 176.544 174.600 -0.031 0.000 1.040 131 S CA 0.838 59.042 58.200 0.007 0.000 0.958 131 S CB -0.045 63.170 63.200 0.026 0.000 0.860 131 S HN 0.473 nan 8.310 nan 0.000 0.487 132 G N 0.058 108.854 108.800 -0.006 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 1.253 176.141 174.900 -0.021 0.000 1.141 132 G CA 1.000 46.087 45.100 -0.020 0.000 0.788 132 G HN 0.554 nan 8.290 nan 0.000 0.531 133 S N -1.147 114.552 115.700 -0.002 0.000 2.549 133 S HA 0.241 4.711 4.470 -0.000 0.000 0.225 133 S C 2.267 176.837 174.600 -0.049 0.000 1.039 133 S CA 1.052 59.273 58.200 0.034 0.000 0.942 133 S CB -0.076 63.197 63.200 0.122 0.000 0.881 133 S HN 0.306 nan 8.310 nan 0.000 0.503 134 G N 0.850 109.529 108.800 -0.201 0.000 2.408 134 G HA2 0.078 4.037 3.960 -0.000 0.000 0.217 134 G HA3 0.078 4.037 3.960 -0.000 0.000 0.217 134 G C 1.163 175.677 174.900 -0.642 0.000 1.150 134 G CA 0.840 45.490 45.100 -0.749 0.000 0.776 134 G HN 0.588 nan 8.290 nan 0.000 0.542 135 G N -0.212 108.399 108.800 -0.316 0.000 3.337 135 G HA2 0.417 4.377 3.960 -0.000 0.000 0.246 135 G HA3 0.417 4.377 3.960 -0.000 0.000 0.246 135 G C 1.337 176.138 174.900 -0.165 0.000 1.131 135 G CA 1.000 45.963 45.100 -0.229 0.000 0.773 135 G HN 0.525 nan 8.290 nan 0.000 0.544 136 A N 1.615 124.351 122.820 -0.140 0.000 2.021 136 A HA 0.238 4.558 4.320 -0.000 0.000 0.216 136 A C 0.578 178.126 177.584 -0.061 0.000 1.163 136 A CA 1.056 53.046 52.037 -0.079 0.000 0.676 136 A CB -0.075 18.906 19.000 -0.032 0.000 0.818 136 A HN 0.334 nan 8.150 nan 0.000 0.453 137 P HA 0.059 nan 4.420 nan 0.000 0.252 137 P C 0.852 178.127 177.300 -0.042 0.000 1.211 137 P CA 0.998 64.092 63.100 -0.011 0.000 0.824 137 P CB 0.351 32.096 31.700 0.076 0.000 1.077 138 T N 0.659 115.158 114.554 -0.091 0.000 2.985 138 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 138 T C -0.665 173.971 174.700 -0.107 0.000 1.076 138 T CA 0.949 62.995 62.100 -0.090 0.000 1.135 138 T CB -1.741 67.054 68.868 -0.120 0.000 0.890 138 T HN 0.289 nan 8.240 nan 0.000 0.480 139 P HA 0.128 nan 4.420 nan 0.000 0.225 139 P C 1.295 178.415 177.300 -0.300 0.000 1.156 139 P CA 0.744 63.677 63.100 -0.277 0.000 0.787 139 P CB -0.142 31.389 31.700 -0.282 0.000 0.802 140 I N -0.716 119.771 120.570 -0.139 0.000 2.703 140 I HA 0.037 4.207 4.170 -0.000 0.000 0.259 140 I C 2.628 178.756 176.117 0.018 0.000 1.151 140 I CA 1.224 62.497 61.300 -0.045 0.000 1.470 140 I CB -0.966 37.021 38.000 -0.022 0.000 1.112 140 I HN -0.064 nan 8.210 nan 0.000 0.437 141 G N 0.800 109.598 108.800 -0.002 0.000 2.408 141 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 141 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 141 G C 1.703 176.627 174.900 0.041 0.000 1.156 141 G CA 0.185 45.297 45.100 0.020 0.000 0.793 141 G HN 0.175 nan 8.290 nan 0.000 0.535 142 M N -0.594 119.027 119.600 0.035 0.000 2.419 142 M HA 0.228 4.708 4.480 -0.000 0.000 0.264 142 M C 0.902 177.330 176.300 0.213 0.000 1.082 142 M CA 0.269 55.616 55.300 0.077 0.000 1.119 142 M CB 0.039 32.662 32.600 0.038 0.000 1.398 142 M HN 0.178 nan 8.290 nan 0.000 0.453 143 Y N 0.058 120.351 120.300 -0.012 0.000 2.286 143 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 143 Y C 1.345 177.241 175.900 -0.007 0.000 1.351 143 Y CA -0.560 57.534 58.100 -0.010 0.000 1.640 143 Y CB 0.541 38.995 38.460 -0.009 0.000 1.560 143 Y HN 0.189 nan 8.280 nan 0.000 0.574 144 A N 0.483 123.371 122.820 0.113 0.000 2.832 144 A HA -0.255 4.065 4.320 -0.000 0.000 0.280 144 A C 1.203 178.801 177.584 0.023 0.000 1.464 144 A CA 1.025 53.087 52.037 0.042 0.000 0.804 144 A CB -2.582 16.454 19.000 0.060 0.000 1.020 144 A HN 0.819 nan 8.150 nan 0.000 0.563 145 L N -2.800 118.423 121.223 0.000 0.000 2.261 145 L HA 0.073 4.413 4.340 -0.000 0.000 0.216 145 L C 1.192 178.053 176.870 -0.015 0.000 1.114 145 L CA 1.849 56.688 54.840 -0.001 0.000 0.777 145 L CB -0.147 41.894 42.059 -0.031 0.000 0.910 145 L HN 0.448 nan 8.230 nan 0.000 0.440 146 R N 1.539 122.022 120.500 -0.028 0.000 2.287 146 R HA 0.143 4.483 4.340 -0.000 0.000 0.327 146 R C 0.352 176.645 176.300 -0.012 0.000 1.109 146 R CA -0.409 55.677 56.100 -0.024 0.000 1.013 146 R CB 0.377 30.655 30.300 -0.037 0.000 1.126 146 R HN 0.377 nan 8.270 nan 0.000 0.503 177 P HA -0.052 nan 4.420 nan 0.000 0.234 177 P C 1.429 178.728 177.300 -0.002 0.000 1.167 177 P CA 1.165 64.265 63.100 -0.000 0.000 0.763 177 P CB -0.114 31.586 31.700 0.000 0.000 0.835 178 S N -0.828 114.871 115.700 -0.002 0.000 2.461 178 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 178 S C 1.946 176.545 174.600 -0.002 0.000 1.005 178 S CA 0.057 58.255 58.200 -0.003 0.000 0.942 178 S CB -1.396 61.803 63.200 -0.002 0.000 0.776 178 S HN 0.096 nan 8.310 nan 0.000 0.514 179 L N 0.437 121.661 121.223 0.002 0.000 2.156 179 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 179 L C 2.368 179.240 176.870 0.004 0.000 1.095 179 L CA 1.005 55.848 54.840 0.006 0.000 0.770 179 L CB -0.283 41.782 42.059 0.009 0.000 0.914 179 L HN 0.421 nan 8.230 nan 0.000 0.439 180 L N -0.399 120.824 121.223 0.000 0.000 2.046 180 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 180 L C 2.147 179.011 176.870 -0.010 0.000 1.077 180 L CA 1.782 56.620 54.840 -0.003 0.000 0.747 180 L CB -0.331 41.725 42.059 -0.004 0.000 0.896 180 L HN 0.186 nan 8.230 nan 0.000 0.432 181 L N -0.552 120.663 121.223 -0.014 0.000 2.201 181 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 181 L C 2.501 179.360 176.870 -0.018 0.000 1.105 181 L CA 1.296 56.122 54.840 -0.024 0.000 0.775 181 L CB -0.656 41.388 42.059 -0.026 0.000 0.913 181 L HN 0.429 nan 8.230 nan 0.000 0.440 182 E N 0.613 120.809 120.200 -0.007 0.000 2.268 182 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 182 E C 2.285 178.890 176.600 0.008 0.000 0.995 182 E CA 0.541 56.943 56.400 0.002 0.000 0.836 182 E CB 0.149 29.854 29.700 0.008 0.000 0.763 182 E HN 0.489 nan 8.360 nan 0.000 0.491 183 L N 0.119 121.344 121.223 0.002 0.000 2.209 183 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 183 L C 2.706 179.573 176.870 -0.004 0.000 1.094 183 L CA 0.474 55.315 54.840 0.002 0.000 0.790 183 L CB -0.124 41.935 42.059 -0.001 0.000 0.932 183 L HN 0.090 nan 8.230 nan 0.000 0.447 184 R N -0.682 119.809 120.500 -0.016 0.000 2.092 184 R HA -0.170 4.170 4.340 -0.000 0.000 0.231 184 R C 2.235 178.523 176.300 -0.020 0.000 1.119 184 R CA 1.242 57.324 56.100 -0.030 0.000 0.970 184 R CB 0.080 30.345 30.300 -0.058 0.000 0.864 184 R HN 0.341 nan 8.270 nan 0.000 0.440 185 Q N 0.345 120.139 119.800 -0.010 0.000 2.049 185 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 185 Q C 2.067 178.094 176.000 0.045 0.000 0.971 185 Q CA 0.844 56.649 55.803 0.003 0.000 0.833 185 Q CB -0.062 28.674 28.738 -0.003 0.000 0.896 185 Q HN 0.346 nan 8.270 nan 0.000 0.434 186 I N 1.953 122.564 120.570 0.068 0.000 2.657 186 I HA -0.229 3.941 4.170 -0.000 0.000 0.261 186 I C 1.390 177.617 176.117 0.183 0.000 1.212 186 I CA 1.243 62.638 61.300 0.158 0.000 1.453 186 I CB -0.855 37.215 38.000 0.117 0.000 1.092 186 I HN 0.155 nan 8.210 nan 0.000 0.452 187 D N 0.573 121.022 120.400 0.082 0.000 2.197 187 D HA 0.053 4.693 4.640 -0.000 0.000 0.212 187 D C 2.239 178.587 176.300 0.079 0.000 0.963 187 D CA 1.266 55.299 54.000 0.055 0.000 0.864 187 D CB 0.202 41.008 40.800 0.010 0.000 1.009 187 D HN 0.253 nan 8.370 nan 0.000 0.479 188 A N 1.151 123.999 122.820 0.047 0.000 1.929 188 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 188 A C 1.817 179.415 177.584 0.024 0.000 1.176 188 A CA 1.382 53.434 52.037 0.026 0.000 0.628 188 A CB -0.268 18.729 19.000 -0.005 0.000 0.816 188 A HN -0.009 nan 8.150 nan 0.000 0.444 189 D N -0.662 119.758 120.400 0.033 0.000 2.097 189 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 189 D C 1.412 177.674 176.300 -0.064 0.000 0.989 189 D CA 1.179 55.160 54.000 -0.031 0.000 0.827 189 D CB -0.405 40.367 40.800 -0.047 0.000 0.966 189 D HN 0.463 nan 8.370 nan 0.000 0.456 190 F N -0.146 119.770 119.950 -0.056 0.000 2.451 190 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 190 F C 2.146 177.897 175.800 -0.082 0.000 1.101 190 F CA 0.480 58.438 58.000 -0.071 0.000 1.436 190 F CB 0.079 39.040 39.000 -0.065 0.000 1.074 190 F HN -0.057 nan 8.300 nan 0.000 0.553 191 M N -1.384 118.268 119.600 0.086 0.000 2.476 191 M HA 0.035 4.515 4.480 -0.000 0.000 0.262 191 M C 2.019 178.309 176.300 -0.016 0.000 1.111 191 M CA 0.753 56.074 55.300 0.034 0.000 1.127 191 M CB -0.894 31.729 32.600 0.037 0.000 1.376 191 M HN 0.200 nan 8.290 nan 0.000 0.465 192 L N 0.886 122.082 121.223 -0.045 0.000 2.068 192 L HA -0.071 4.269 4.340 -0.000 0.000 0.204 192 L C 2.144 178.959 176.870 -0.092 0.000 1.076 192 L CA 1.701 56.494 54.840 -0.078 0.000 0.753 192 L CB -0.490 41.520 42.059 -0.081 0.000 0.910 192 L HN 0.047 nan 8.230 nan 0.000 0.439 193 K N -0.421 119.903 120.400 -0.126 0.000 2.152 193 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 193 K C 2.036 178.545 176.600 -0.152 0.000 1.048 193 K CA 1.550 57.743 56.287 -0.157 0.000 0.933 193 K CB -0.892 31.458 32.500 -0.250 0.000 0.721 193 K HN 0.328 nan 8.250 nan 0.000 0.447 194 V N 1.463 121.284 119.914 -0.156 0.000 2.255 194 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 194 V C 2.586 178.675 176.094 -0.009 0.000 1.038 194 V CA 1.954 64.140 62.300 -0.191 0.000 1.008 194 V CB -0.544 31.200 31.823 -0.133 0.000 0.645 194 V HN 0.414 nan 8.190 nan 0.000 0.449 195 E N 0.431 120.645 120.200 0.024 0.000 2.070 195 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 195 E C 2.189 178.829 176.600 0.066 0.000 1.004 195 E CA 1.874 58.323 56.400 0.080 0.000 0.805 195 E CB -0.224 29.394 29.700 -0.136 0.000 0.744 195 E HN 0.564 nan 8.360 nan 0.000 0.451 196 L N 0.328 121.557 121.223 0.010 0.000 2.027 196 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 196 L C 2.819 179.741 176.870 0.087 0.000 1.074 196 L CA 1.006 55.866 54.840 0.032 0.000 0.745 196 L CB -0.642 41.412 42.059 -0.007 0.000 0.898 196 L HN 0.269 nan 8.230 nan 0.000 0.433 197 A N -0.307 122.560 122.820 0.079 0.000 1.940 197 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 197 A C 2.354 180.076 177.584 0.230 0.000 1.176 197 A CA 2.423 54.551 52.037 0.152 0.000 0.631 197 A CB -0.927 18.183 19.000 0.184 0.000 0.814 197 A HN 0.399 nan 8.150 nan 0.000 0.446 198 T N -0.146 114.548 114.554 0.234 0.000 2.708 198 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 198 T C 2.050 176.851 174.700 0.168 0.000 1.037 198 T CA 1.974 64.208 62.100 0.222 0.000 1.146 198 T CB -0.575 68.424 68.868 0.218 0.000 0.865 198 T HN 0.609 nan 8.240 nan 0.000 0.435 199 T N 1.204 115.851 114.554 0.154 0.000 2.652 199 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 199 T C 1.816 176.582 174.700 0.109 0.000 1.039 199 T CA 1.381 63.553 62.100 0.119 0.000 1.153 199 T CB -0.537 68.391 68.868 0.099 0.000 0.863 199 T HN 0.446 nan 8.240 nan 0.000 0.428 200 H N 1.007 120.113 119.070 0.059 0.000 2.293 200 H HA -0.026 4.530 4.556 -0.000 0.000 0.300 200 H C 2.411 177.771 175.328 0.053 0.000 1.082 200 H CA 1.470 57.548 56.048 0.050 0.000 1.308 200 H CB -0.647 29.143 29.762 0.047 0.000 1.375 200 H HN 0.201 nan 8.280 nan 0.000 0.495 201 L N 1.358 122.751 121.223 0.283 0.000 2.021 201 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 201 L C 2.957 179.888 176.870 0.102 0.000 1.074 201 L CA 2.546 57.505 54.840 0.198 0.000 0.760 201 L CB -1.139 41.011 42.059 0.151 0.000 0.889 201 L HN 0.476 nan 8.230 nan 0.000 0.433 202 S N -2.341 113.403 115.700 0.075 0.000 2.368 202 S HA -0.288 4.182 4.470 -0.000 0.000 0.226 202 S C 1.927 176.535 174.600 0.013 0.000 1.044 202 S CA 2.016 60.240 58.200 0.041 0.000 1.062 202 S CB -1.468 61.754 63.200 0.038 0.000 0.931 202 S HN 0.584 nan 8.310 nan 0.000 0.440 203 T N 2.851 117.389 114.554 -0.027 0.000 2.607 203 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 203 T C 1.957 176.630 174.700 -0.045 0.000 1.049 203 T CA 1.811 63.867 62.100 -0.073 0.000 1.162 203 T CB -0.493 68.256 68.868 -0.198 0.000 0.863 203 T HN 0.226 nan 8.240 nan 0.000 0.424 204 M N 0.784 120.368 119.600 -0.027 0.000 2.088 204 M HA -0.139 4.341 4.480 -0.000 0.000 0.256 204 M C 2.475 178.799 176.300 0.040 0.000 1.071 204 M CA 1.465 56.792 55.300 0.044 0.000 1.097 204 M CB -1.460 31.222 32.600 0.137 0.000 1.315 204 M HN 0.155 nan 8.290 nan 0.000 0.406 205 V N 0.045 119.983 119.914 0.039 0.000 2.233 205 V HA -0.327 3.793 4.120 -0.000 0.000 0.247 205 V C 2.404 178.514 176.094 0.028 0.000 1.050 205 V CA 2.069 64.387 62.300 0.030 0.000 1.010 205 V CB -0.817 31.022 31.823 0.028 0.000 0.637 205 V HN 0.464 nan 8.190 nan 0.000 0.444 206 R N 0.270 120.783 120.500 0.023 0.000 2.103 206 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 206 R C 2.428 178.748 176.300 0.034 0.000 1.142 206 R CA 1.621 57.735 56.100 0.024 0.000 0.960 206 R CB -0.770 29.539 30.300 0.015 0.000 0.858 206 R HN 0.572 nan 8.270 nan 0.000 0.439 207 A N 0.817 123.655 122.820 0.029 0.000 1.865 207 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 207 A C 2.420 180.040 177.584 0.061 0.000 1.191 207 A CA 1.752 53.812 52.037 0.039 0.000 0.623 207 A CB -0.693 18.325 19.000 0.030 0.000 0.826 207 A HN 0.133 nan 8.150 nan 0.000 0.444 208 V N 0.918 120.867 119.914 0.059 0.000 2.332 208 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 208 V C 2.453 178.609 176.094 0.103 0.000 1.055 208 V CA 1.740 64.085 62.300 0.075 0.000 1.038 208 V CB -0.849 31.003 31.823 0.048 0.000 0.651 208 V HN 0.512 nan 8.190 nan 0.000 0.450 209 I N 1.015 121.631 120.570 0.077 0.000 2.099 209 I HA -0.281 3.889 4.170 -0.000 0.000 0.239 209 I C 2.404 178.611 176.117 0.149 0.000 1.066 209 I CA 2.426 63.779 61.300 0.088 0.000 1.324 209 I CB -1.830 36.203 38.000 0.054 0.000 1.037 209 I HN 0.481 nan 8.210 nan 0.000 0.401 210 N N 1.397 120.166 118.700 0.115 0.000 2.011 210 N HA -0.230 4.510 4.740 -0.000 0.000 0.199 210 N C 1.894 177.497 175.510 0.154 0.000 1.047 210 N CA 2.576 55.698 53.050 0.119 0.000 0.863 210 N CB -0.319 38.218 38.487 0.082 0.000 1.056 210 N HN 0.329 nan 8.380 nan 0.000 0.427 211 A N -0.825 122.079 122.820 0.141 0.000 1.915 211 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 211 A C 2.304 180.011 177.584 0.204 0.000 1.198 211 A CA 2.000 54.124 52.037 0.145 0.000 0.647 211 A CB -1.528 17.547 19.000 0.125 0.000 0.825 211 A HN 0.699 nan 8.150 nan 0.000 0.456 212 Y N 0.260 120.635 120.300 0.125 0.000 2.109 212 Y HA -0.131 4.419 4.550 -0.000 0.000 0.285 212 Y C 2.053 178.117 175.900 0.274 0.000 1.131 212 Y CA 1.890 60.098 58.100 0.179 0.000 1.121 212 Y CB -0.418 38.125 38.460 0.138 0.000 0.987 212 Y HN 0.195 nan 8.280 nan 0.000 0.495 213 L N -0.374 121.103 121.223 0.423 0.000 2.197 213 L HA -0.296 4.044 4.340 -0.000 0.000 0.215 213 L C 2.065 179.169 176.870 0.390 0.000 1.095 213 L CA 0.998 56.042 54.840 0.341 0.000 0.764 213 L CB -0.661 41.553 42.059 0.258 0.000 0.897 213 L HN 0.351 nan 8.230 nan 0.000 0.436 214 L N -0.935 120.441 121.223 0.254 0.000 2.071 214 L HA -0.062 4.278 4.340 -0.000 0.000 0.201 214 L C 2.287 179.193 176.870 0.060 0.000 1.076 214 L CA 1.516 56.449 54.840 0.156 0.000 0.755 214 L CB -1.040 41.074 42.059 0.091 0.000 0.915 214 L HN 0.231 nan 8.230 nan 0.000 0.445 215 N N -0.672 118.047 118.700 0.031 0.000 2.081 215 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 215 N C 1.603 176.966 175.510 -0.245 0.000 1.053 215 N CA 1.562 54.557 53.050 -0.091 0.000 0.846 215 N CB -0.525 37.945 38.487 -0.028 0.000 1.032 215 N HN 0.550 nan 8.380 nan 0.000 0.431 216 W N 3.022 124.125 121.300 -0.329 0.000 1.919 216 W HA -0.480 4.180 4.660 -0.000 0.000 0.338 216 W C 1.418 177.770 176.519 -0.279 0.000 1.786 216 W CA 2.431 59.500 57.345 -0.460 0.000 2.074 216 W CB -1.541 27.415 29.460 -0.842 0.000 0.927 216 W HN 0.213 nan 8.180 nan 0.000 0.461 217 K N 1.520 121.262 120.400 -1.096 0.000 2.127 217 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 217 K C 2.044 178.390 176.600 -0.423 0.000 1.047 217 K CA 2.368 58.083 56.287 -0.954 0.000 0.927 217 K CB -0.712 31.010 32.500 -1.297 0.000 0.716 217 K HN 0.424 nan 8.250 nan 0.000 0.450 218 K N 0.446 120.639 120.400 -0.346 0.000 2.155 218 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 218 K C 2.078 178.622 176.600 -0.093 0.000 1.052 218 K CA 0.886 57.062 56.287 -0.184 0.000 0.948 218 K CB -0.135 32.277 32.500 -0.147 0.000 0.728 218 K HN -0.011 nan 8.250 nan 0.000 0.448 219 L N 0.491 121.674 121.223 -0.067 0.000 2.083 219 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 219 L C 1.927 178.824 176.870 0.046 0.000 1.083 219 L CA 1.593 56.444 54.840 0.019 0.000 0.752 219 L CB -0.330 41.770 42.059 0.067 0.000 0.899 219 L HN 0.117 nan 8.230 nan 0.000 0.433 220 I N -2.614 117.979 120.570 0.039 0.000 2.731 220 I HA -0.013 4.157 4.170 -0.000 0.000 0.260 220 I C 1.177 177.305 176.117 0.017 0.000 1.138 220 I CA 0.588 61.926 61.300 0.064 0.000 1.461 220 I CB -0.177 37.889 38.000 0.111 0.000 1.128 220 I HN 0.076 nan 8.210 nan 0.000 0.438 221 Q N 2.397 122.175 119.800 -0.037 0.000 2.626 221 Q HA 0.267 4.607 4.340 -0.000 0.000 0.239 221 Q C -1.844 174.124 176.000 -0.052 0.000 1.101 221 Q CA -1.409 54.367 55.803 -0.046 0.000 0.918 221 Q CB 1.306 29.994 28.738 -0.084 0.000 1.151 221 Q HN 0.218 nan 8.270 nan 0.000 0.531 222 P HA 0.100 nan 4.420 nan 0.000 0.251 222 P C 0.528 177.817 177.300 -0.018 0.000 1.223 222 P CA 0.268 63.357 63.100 -0.019 0.000 0.796 222 P CB 0.618 32.324 31.700 0.009 0.000 1.068 223 R N -1.755 118.736 120.500 -0.014 0.000 2.517 223 R HA 0.164 4.504 4.340 -0.000 0.000 0.265 223 R C 0.750 177.045 176.300 -0.009 0.000 0.921 223 R CA 0.531 56.624 56.100 -0.010 0.000 1.054 223 R CB 0.237 30.538 30.300 0.002 0.000 1.340 223 R HN -0.028 nan 8.270 nan 0.000 0.551 224 T N -0.005 114.541 114.554 -0.014 0.000 13.608 224 T HA -0.327 4.023 4.350 -0.000 0.000 0.419 224 T C 1.090 175.804 174.700 0.023 0.000 1.441 224 T CA 2.510 64.606 62.100 -0.008 0.000 2.350 224 T CB -1.487 67.370 68.868 -0.019 0.000 2.789 224 T HN 0.560 nan 8.240 nan 0.000 0.511 225 G N 0.032 108.855 108.800 0.038 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 0.691 175.710 174.900 0.199 0.000 0.989 225 G CA 1.435 46.600 45.100 0.109 0.000 0.682 225 G HN 1.800 nan 8.290 nan 0.000 0.522 226 T N -1.511 113.108 114.554 0.109 0.000 3.100 226 T HA 0.165 4.515 4.350 -0.000 0.000 0.253 226 T C 1.583 176.349 174.700 0.110 0.000 1.118 226 T CA 1.189 63.355 62.100 0.111 0.000 1.058 226 T CB -0.237 68.655 68.868 0.040 0.000 0.953 226 T HN 0.491 nan 8.240 nan 0.000 0.515 227 D N 0.293 120.724 120.400 0.051 0.000 2.403 227 D HA -0.130 4.510 4.640 -0.000 0.000 0.227 227 D C 0.834 177.078 176.300 -0.094 0.000 0.995 227 D CA 0.453 54.427 54.000 -0.043 0.000 0.928 227 D CB -0.833 39.907 40.800 -0.100 0.000 0.887 227 D HN 0.521 nan 8.370 nan 0.000 0.529 228 H N -0.342 118.720 119.070 -0.014 0.000 2.574 228 H HA 0.151 4.707 4.556 -0.000 0.000 0.277 228 H C 1.007 176.328 175.328 -0.011 0.000 1.058 228 H CA 0.272 56.312 56.048 -0.012 0.000 1.171 228 H CB 0.076 29.832 29.762 -0.011 0.000 1.304 228 H HN 0.148 nan 8.280 nan 0.000 0.620 229 M N -0.187 119.446 119.600 0.055 0.000 2.618 229 M HA 0.002 4.482 4.480 -0.000 0.000 0.240 229 M C 1.188 177.493 176.300 0.009 0.000 1.123 229 M CA 0.390 55.708 55.300 0.030 0.000 1.060 229 M CB 0.035 32.644 32.600 0.016 0.000 1.535 229 M HN 0.206 nan 8.290 nan 0.000 0.507 230 V N -2.113 117.798 119.914 -0.005 0.000 3.125 230 V HA 0.082 4.202 4.120 -0.000 0.000 0.249 230 V C 1.260 177.351 176.094 -0.005 0.000 1.113 230 V CA 0.401 62.691 62.300 -0.017 0.000 1.106 230 V CB -0.033 31.764 31.823 -0.043 0.000 0.768 230 V HN 0.229 nan 8.190 nan 0.000 0.468 231 S N 0.000 115.707 115.700 0.012 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 63.228 63.200 0.048 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517