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 1w2w_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLEAIVFDRS EPENVSVKVL DQLLLPYTTK YVPIHTIDDG YSVIKSXQVR DATA SEQUENCE GAPAIAIVGS LSVLTEVQLI KHNPTSDVAT LYSLVNWEST KTVLNKRLDF DATA SEQUENCE LLSSRPTAVN LSNSLVEIKN ILKSSSDLKA FDGSLYNYVC ELIDEDLANN DATA SEQUENCE XKXGDNGAKY LIDVLQKDGF KDEFAVLTIC NTGSLATSGY GTALGVIRSL DATA SEQUENCE WKDSLAKTDK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 L N 1.597 122.831 121.223 0.019 0.000 2.693 3 L HA 0.379 4.718 4.340 -0.001 0.000 0.235 3 L C 0.572 177.457 176.870 0.026 0.000 1.127 3 L CA 0.321 55.165 54.840 0.007 0.000 0.914 3 L CB 0.350 42.409 42.059 0.000 0.000 1.193 3 L HN 0.227 nan 8.230 nan 0.000 0.502 4 E N 1.004 121.237 120.200 0.056 0.000 2.052 4 E HA 0.249 4.598 4.350 -0.001 0.000 0.283 4 E C 1.010 177.662 176.600 0.088 0.000 1.071 4 E CA 0.036 56.481 56.400 0.075 0.000 0.851 4 E CB 1.526 31.282 29.700 0.094 0.000 1.066 4 E HN 0.253 nan 8.360 nan 0.000 0.396 5 A N 5.502 128.357 122.820 0.058 0.000 1.933 5 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 5 A C 0.823 178.457 177.584 0.084 0.000 1.175 5 A CA 0.867 52.933 52.037 0.049 0.000 0.628 5 A CB -0.004 19.008 19.000 0.021 0.000 0.814 5 A HN 0.655 nan 8.150 nan 0.000 0.444 6 I N 0.066 120.689 120.570 0.089 0.000 2.478 6 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 6 I C -1.354 174.834 176.117 0.118 0.000 1.042 6 I CA -0.661 60.696 61.300 0.094 0.000 1.067 6 I CB 2.458 40.487 38.000 0.049 0.000 1.233 6 I HN -0.175 nan 8.210 nan 0.000 0.431 7 V N 6.703 126.689 119.914 0.120 0.000 2.311 7 V HA 0.297 4.416 4.120 -0.001 0.000 0.275 7 V C -0.687 175.496 176.094 0.148 0.000 1.022 7 V CA -0.506 61.847 62.300 0.089 0.000 0.830 7 V CB 1.163 32.971 31.823 -0.025 0.000 1.012 7 V HN 0.433 nan 8.190 nan 0.000 0.452 8 F N 4.991 124.931 119.950 -0.016 0.000 2.347 8 F HA 0.534 5.060 4.527 -0.001 0.000 0.366 8 F C -0.173 175.626 175.800 -0.002 0.000 1.107 8 F CA -1.851 56.143 58.000 -0.009 0.000 1.058 8 F CB 1.054 40.045 39.000 -0.014 0.000 1.236 8 F HN 0.501 nan 8.300 nan 0.000 0.456 9 D N 5.815 126.163 120.400 -0.086 0.000 2.380 9 D HA 0.168 4.807 4.640 -0.001 0.000 0.230 9 D C 0.925 176.986 176.300 -0.399 0.000 1.154 9 D CA -0.253 53.605 54.000 -0.237 0.000 0.859 9 D CB 0.692 41.443 40.800 -0.081 0.000 1.045 9 D HN 0.772 nan 8.370 nan 0.000 0.495 10 R N 1.682 121.795 120.500 -0.645 0.000 2.359 10 R HA 0.064 4.403 4.340 -0.001 0.000 0.231 10 R C 1.198 177.441 176.300 -0.095 0.000 0.913 10 R CA 0.087 55.896 56.100 -0.485 0.000 1.075 10 R CB -0.117 29.730 30.300 -0.755 0.000 1.087 10 R HN 0.244 nan 8.270 nan 0.000 0.515 11 S N 0.339 115.968 115.700 -0.118 0.000 2.423 11 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 11 S C 0.446 175.014 174.600 -0.053 0.000 1.014 11 S CA 0.513 58.672 58.200 -0.068 0.000 0.965 11 S CB -0.089 63.070 63.200 -0.068 0.000 0.785 11 S HN 0.493 nan 8.310 nan 0.000 0.495 12 E N 2.171 122.340 120.200 -0.052 0.000 2.070 12 E HA 0.280 4.630 4.350 -0.001 0.000 0.261 12 E C -2.186 174.340 176.600 -0.124 0.000 0.926 12 E CA -2.454 53.906 56.400 -0.067 0.000 0.760 12 E CB 1.492 31.171 29.700 -0.034 0.000 1.133 12 E HN 0.237 nan 8.360 nan 0.000 0.420 13 P HA -0.191 nan 4.420 nan 0.000 0.219 13 P C 0.559 177.576 177.300 -0.471 0.000 1.146 13 P CA 1.183 63.802 63.100 -0.801 0.000 0.808 13 P CB 0.309 31.436 31.700 -0.956 0.000 0.779 14 E N -1.986 118.091 120.200 -0.205 0.000 2.489 14 E HA 0.014 4.363 4.350 -0.001 0.000 0.193 14 E C 0.370 177.032 176.600 0.103 0.000 1.057 14 E CA 0.109 56.473 56.400 -0.061 0.000 0.866 14 E CB -0.166 29.522 29.700 -0.019 0.000 0.916 14 E HN 0.084 nan 8.360 nan 0.000 0.500 15 N N 0.305 119.065 118.700 0.099 0.000 2.666 15 N HA 0.012 4.752 4.740 -0.001 0.000 0.253 15 N C -0.878 174.710 175.510 0.130 0.000 1.621 15 N CA -0.206 52.949 53.050 0.174 0.000 0.785 15 N CB 0.686 39.227 38.487 0.090 0.000 1.332 15 N HN -0.094 nan 8.380 nan 0.000 0.514 16 V N -0.234 119.790 119.914 0.183 0.000 3.051 16 V HA 0.745 4.864 4.120 -0.001 0.000 0.306 16 V C 0.551 176.769 176.094 0.208 0.000 1.083 16 V CA -0.388 62.055 62.300 0.239 0.000 1.104 16 V CB 1.140 33.261 31.823 0.496 0.000 1.027 16 V HN 0.468 nan 8.190 nan 0.000 0.483 17 S N 2.009 117.821 115.700 0.187 0.000 2.532 17 S HA 0.875 5.344 4.470 -0.001 0.000 0.301 17 S C -0.863 173.850 174.600 0.187 0.000 1.083 17 S CA -0.687 57.601 58.200 0.146 0.000 1.025 17 S CB 1.701 64.949 63.200 0.079 0.000 1.056 17 S HN 1.199 nan 8.310 nan 0.000 0.494 18 V N 2.647 122.619 119.914 0.097 0.000 2.623 18 V HA 0.677 4.797 4.120 -0.001 0.000 0.304 18 V C -0.669 175.422 176.094 -0.006 0.000 1.054 18 V CA -0.733 61.616 62.300 0.082 0.000 0.882 18 V CB 1.740 33.586 31.823 0.038 0.000 1.002 18 V HN 1.132 nan 8.190 nan 0.000 0.424 19 K N 3.420 123.827 120.400 0.012 0.000 2.477 19 K HA 0.934 5.253 4.320 -0.001 0.000 0.255 19 K C -1.388 175.287 176.600 0.124 0.000 0.952 19 K CA -0.859 55.443 56.287 0.025 0.000 0.826 19 K CB 2.832 35.311 32.500 -0.036 0.000 1.331 19 K HN 0.585 nan 8.250 nan 0.000 0.437 20 V N -0.726 119.301 119.914 0.189 0.000 2.823 20 V HA 0.505 4.625 4.120 -0.001 0.000 0.312 20 V C -0.389 175.822 176.094 0.195 0.000 1.072 20 V CA -1.281 61.130 62.300 0.185 0.000 0.937 20 V CB 1.529 33.398 31.823 0.077 0.000 1.013 20 V HN 0.821 nan 8.190 nan 0.000 0.430 21 L N 2.462 123.737 121.223 0.087 0.000 2.453 21 L HA 0.287 4.626 4.340 -0.001 0.000 0.272 21 L C 0.382 177.200 176.870 -0.086 0.000 1.182 21 L CA 0.105 54.858 54.840 -0.145 0.000 0.858 21 L CB 0.581 42.550 42.059 -0.151 0.000 1.120 21 L HN 0.815 nan 8.230 nan 0.000 0.474 22 D N 3.471 123.801 120.400 -0.116 0.000 2.374 22 D HA 0.025 4.664 4.640 -0.001 0.000 0.240 22 D C 0.749 177.009 176.300 -0.066 0.000 1.229 22 D CA 0.154 54.115 54.000 -0.064 0.000 0.895 22 D CB 0.929 41.699 40.800 -0.050 0.000 1.046 22 D HN 0.483 nan 8.370 nan 0.000 0.498 23 Q N 2.642 122.412 119.800 -0.050 0.000 2.488 23 Q HA 0.004 4.343 4.340 -0.001 0.000 0.211 23 Q C 1.796 177.774 176.000 -0.037 0.000 0.967 23 Q CA 0.389 56.164 55.803 -0.048 0.000 0.926 23 Q CB 0.465 29.178 28.738 -0.041 0.000 0.992 23 Q HN 0.610 nan 8.270 nan 0.000 0.506 24 L N -0.071 121.134 121.223 -0.030 0.000 2.201 24 L HA -0.139 4.200 4.340 -0.001 0.000 0.212 24 L C 1.783 178.645 176.870 -0.013 0.000 1.105 24 L CA 0.927 55.755 54.840 -0.020 0.000 0.775 24 L CB -0.125 41.925 42.059 -0.015 0.000 0.913 24 L HN 0.274 nan 8.230 nan 0.000 0.440 25 L N -0.955 120.256 121.223 -0.020 0.000 2.616 25 L HA 0.162 4.501 4.340 -0.001 0.000 0.229 25 L C 0.804 177.673 176.870 -0.002 0.000 1.110 25 L CA -0.269 54.567 54.840 -0.008 0.000 0.884 25 L CB 0.091 42.140 42.059 -0.017 0.000 1.115 25 L HN 0.127 nan 8.230 nan 0.000 0.481 26 L N 1.509 122.715 121.223 -0.028 0.000 2.464 26 L HA 0.107 4.447 4.340 -0.001 0.000 0.264 26 L C -0.800 176.053 176.870 -0.027 0.000 1.199 26 L CA -0.916 53.896 54.840 -0.047 0.000 0.818 26 L CB 0.203 42.219 42.059 -0.072 0.000 1.102 26 L HN -0.068 nan 8.230 nan 0.000 0.473 27 P HA -0.002 nan 4.420 nan 0.000 0.252 27 P C 0.900 178.064 177.300 -0.226 0.000 1.218 27 P CA 0.731 63.712 63.100 -0.198 0.000 0.807 27 P CB 0.258 31.767 31.700 -0.318 0.000 1.072 28 Y N 0.404 120.683 120.300 -0.034 0.000 2.395 28 Y HA 0.079 4.629 4.550 -0.001 0.000 0.293 28 Y C 1.026 176.906 175.900 -0.033 0.000 1.123 28 Y CA 0.896 58.979 58.100 -0.029 0.000 1.227 28 Y CB -0.362 38.084 38.460 -0.023 0.000 1.012 28 Y HN -0.161 nan 8.280 nan 0.000 0.552 29 T N 0.216 114.825 114.554 0.091 0.000 2.779 29 T HA 0.315 4.665 4.350 -0.001 0.000 0.280 29 T C -0.288 174.388 174.700 -0.040 0.000 0.987 29 T CA -0.519 61.599 62.100 0.029 0.000 0.966 29 T CB 1.292 70.176 68.868 0.027 0.000 0.933 29 T HN -0.176 nan 8.240 nan 0.000 0.442 30 T N 4.327 118.842 114.554 -0.065 0.000 2.874 30 T HA 0.448 4.798 4.350 -0.001 0.000 0.321 30 T C -0.296 174.289 174.700 -0.192 0.000 1.075 30 T CA -0.588 61.417 62.100 -0.158 0.000 0.966 30 T CB 0.276 69.070 68.868 -0.125 0.000 1.001 30 T HN 0.459 nan 8.240 nan 0.000 0.476 31 K N 3.115 123.362 120.400 -0.255 0.000 2.443 31 K HA 0.532 4.851 4.320 -0.001 0.000 0.252 31 K C -1.609 174.832 176.600 -0.264 0.000 0.933 31 K CA -0.708 55.475 56.287 -0.173 0.000 0.792 31 K CB 1.261 33.723 32.500 -0.064 0.000 1.185 31 K HN 0.340 nan 8.250 nan 0.000 0.425 32 Y N 1.683 121.994 120.300 0.018 0.000 2.361 32 Y HA 0.411 4.961 4.550 -0.001 0.000 0.332 32 Y C -0.289 175.620 175.900 0.016 0.000 1.101 32 Y CA -0.725 57.384 58.100 0.015 0.000 1.137 32 Y CB 1.970 40.440 38.460 0.016 0.000 1.207 32 Y HN 0.162 nan 8.280 nan 0.000 0.463 33 V N 5.612 125.635 119.914 0.181 0.000 2.357 33 V HA 0.354 4.474 4.120 -0.001 0.000 0.284 33 V C -2.243 173.894 176.094 0.071 0.000 1.018 33 V CA -2.261 60.101 62.300 0.103 0.000 0.841 33 V CB 1.374 33.235 31.823 0.064 0.000 0.991 33 V HN 0.585 nan 8.190 nan 0.000 0.437 34 P HA 0.275 nan 4.420 nan 0.000 0.271 34 P C -0.965 176.221 177.300 -0.190 0.000 1.216 34 P CA -0.117 62.919 63.100 -0.106 0.000 0.776 34 P CB 1.084 32.736 31.700 -0.082 0.000 0.881 35 I N 4.146 124.547 120.570 -0.283 0.000 2.355 35 I HA 0.208 4.377 4.170 -0.001 0.000 0.288 35 I C 1.239 177.174 176.117 -0.303 0.000 0.999 35 I CA -0.414 60.772 61.300 -0.190 0.000 1.163 35 I CB 0.844 38.803 38.000 -0.067 0.000 1.316 35 I HN 0.475 nan 8.210 nan 0.000 0.454 36 H N 3.146 122.269 119.070 0.088 0.000 2.800 36 H HA 0.164 4.720 4.556 -0.001 0.000 0.257 36 H C 0.767 176.155 175.328 0.100 0.000 0.967 36 H CA 0.556 56.658 56.048 0.091 0.000 1.192 36 H CB 1.543 31.356 29.762 0.085 0.000 1.441 36 H HN 0.612 nan 8.280 nan 0.000 0.461 37 T N -2.463 112.218 114.554 0.212 0.000 2.838 37 T HA 0.377 4.726 4.350 -0.001 0.000 0.292 37 T C 1.233 176.038 174.700 0.175 0.000 1.113 37 T CA -0.713 61.500 62.100 0.189 0.000 1.008 37 T CB 1.244 70.227 68.868 0.191 0.000 1.259 37 T HN -0.074 nan 8.240 nan 0.000 0.520 38 I N 0.730 121.417 120.570 0.195 0.000 2.493 38 I HA -0.109 4.061 4.170 -0.001 0.000 0.254 38 I C 1.860 178.133 176.117 0.260 0.000 1.160 38 I CA 1.132 62.559 61.300 0.212 0.000 1.445 38 I CB -0.272 37.870 38.000 0.236 0.000 1.086 38 I HN 0.679 nan 8.210 nan 0.000 0.433 39 D N 0.973 121.532 120.400 0.266 0.000 2.178 39 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 39 D C 1.560 178.019 176.300 0.265 0.000 0.980 39 D CA 1.228 55.414 54.000 0.311 0.000 0.842 39 D CB -0.180 40.752 40.800 0.221 0.000 0.948 39 D HN 0.379 nan 8.370 nan 0.000 0.472 40 D N 0.472 120.989 120.400 0.195 0.000 2.123 40 D HA -0.080 4.559 4.640 -0.001 0.000 0.200 40 D C 2.218 178.588 176.300 0.116 0.000 0.976 40 D CA 1.032 55.120 54.000 0.146 0.000 0.831 40 D CB -0.622 40.247 40.800 0.114 0.000 0.974 40 D HN 0.219 nan 8.370 nan 0.000 0.469 41 G N 0.052 108.920 108.800 0.112 0.000 2.446 41 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 41 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 41 G C 1.632 176.563 174.900 0.052 0.000 1.168 41 G CA 0.880 46.021 45.100 0.069 0.000 0.771 41 G HN 0.318 nan 8.290 nan 0.000 0.551 42 Y N 1.452 121.724 120.300 -0.047 0.000 2.128 42 Y HA -0.142 4.407 4.550 -0.001 0.000 0.284 42 Y C 3.154 179.004 175.900 -0.083 0.000 1.154 42 Y CA 2.039 60.043 58.100 -0.160 0.000 1.149 42 Y CB -0.390 37.858 38.460 -0.353 0.000 0.976 42 Y HN 0.248 nan 8.280 nan 0.000 0.505 43 S N -0.569 115.230 115.700 0.164 0.000 2.356 43 S HA -0.176 4.293 4.470 -0.001 0.000 0.223 43 S C 2.112 176.695 174.600 -0.028 0.000 1.032 43 S CA 1.784 60.042 58.200 0.097 0.000 1.005 43 S CB -1.053 62.246 63.200 0.164 0.000 0.867 43 S HN 0.498 nan 8.310 nan 0.000 0.449 44 V N -0.125 119.780 119.914 -0.014 0.000 2.667 44 V HA 0.034 4.154 4.120 -0.001 0.000 0.252 44 V C 2.041 178.087 176.094 -0.079 0.000 1.065 44 V CA 1.548 63.829 62.300 -0.032 0.000 1.083 44 V CB -0.894 30.924 31.823 -0.007 0.000 0.692 44 V HN 0.538 nan 8.190 nan 0.000 0.468 45 I N 0.460 120.952 120.570 -0.130 0.000 2.233 45 I HA -0.114 4.056 4.170 -0.001 0.000 0.243 45 I C 2.613 178.599 176.117 -0.218 0.000 1.093 45 I CA 1.966 63.167 61.300 -0.166 0.000 1.380 45 I CB -0.370 37.517 38.000 -0.188 0.000 1.067 45 I HN 0.306 nan 8.210 nan 0.000 0.413 46 K N 1.654 121.843 120.400 -0.352 0.000 2.097 46 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 46 K C 1.287 177.780 176.600 -0.178 0.000 1.049 46 K CA 1.256 57.331 56.287 -0.355 0.000 0.933 46 K CB -0.296 31.842 32.500 -0.603 0.000 0.717 46 K HN 0.449 nan 8.250 nan 0.000 0.442 50 V N 3.094 122.989 119.914 -0.032 0.000 2.435 50 V HA 0.654 4.773 4.120 -0.001 0.000 0.290 50 V C -0.486 175.584 176.094 -0.040 0.000 1.030 50 V CA -0.475 61.807 62.300 -0.030 0.000 0.881 50 V CB 1.353 33.161 31.823 -0.025 0.000 0.983 50 V HN 0.313 nan 8.190 nan 0.000 0.445 51 R N 2.387 122.866 120.500 -0.035 0.000 2.844 51 R HA 0.928 5.267 4.340 -0.001 0.000 0.264 51 R C -0.159 176.122 176.300 -0.031 0.000 1.077 51 R CA -0.612 55.465 56.100 -0.038 0.000 0.953 51 R CB 0.368 30.644 30.300 -0.040 0.000 1.272 51 R HN 1.593 nan 8.270 nan 0.000 0.447 52 G N -1.044 107.738 108.800 -0.030 0.000 3.209 52 G HA2 0.355 4.314 3.960 -0.001 0.000 0.686 52 G HA3 0.355 4.314 3.960 -0.001 0.000 0.686 52 G C 0.480 175.367 174.900 -0.023 0.000 1.065 52 G CA 0.071 45.156 45.100 -0.024 0.000 0.812 52 G HN 1.103 nan 8.290 nan 0.000 0.573 53 A N 3.810 126.618 122.820 -0.020 0.000 1.873 53 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 53 A C 0.735 178.311 177.584 -0.015 0.000 1.193 53 A CA 2.812 54.839 52.037 -0.018 0.000 0.629 53 A CB -1.046 17.945 19.000 -0.014 0.000 0.826 53 A HN 0.610 nan 8.150 nan 0.000 0.447 54 P HA -0.031 nan 4.420 nan 0.000 0.216 54 P C 1.698 178.989 177.300 -0.016 0.000 1.153 54 P CA 1.750 64.844 63.100 -0.010 0.000 0.844 54 P CB -0.147 31.550 31.700 -0.006 0.000 0.787 55 A N -0.438 122.373 122.820 -0.015 0.000 1.940 55 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 55 A C 2.197 179.766 177.584 -0.024 0.000 1.176 55 A CA 1.488 53.514 52.037 -0.018 0.000 0.631 55 A CB -1.713 17.279 19.000 -0.013 0.000 0.814 55 A HN 0.111 nan 8.150 nan 0.000 0.446 56 I N -0.256 120.298 120.570 -0.027 0.000 2.163 56 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 56 I C 2.994 179.096 176.117 -0.025 0.000 1.085 56 I CA 1.206 62.486 61.300 -0.033 0.000 1.347 56 I CB -0.384 37.592 38.000 -0.040 0.000 1.044 56 I HN 0.362 nan 8.210 nan 0.000 0.408 57 A N 0.839 123.650 122.820 -0.015 0.000 1.908 57 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 57 A C 2.289 179.869 177.584 -0.006 0.000 1.181 57 A CA 1.617 53.655 52.037 0.001 0.000 0.627 57 A CB -0.825 18.182 19.000 0.012 0.000 0.818 57 A HN 0.400 nan 8.150 nan 0.000 0.445 58 I N -1.215 119.336 120.570 -0.032 0.000 2.202 58 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 58 I C 2.403 178.473 176.117 -0.078 0.000 1.091 58 I CA 1.188 62.447 61.300 -0.068 0.000 1.368 58 I CB -0.282 37.673 38.000 -0.076 0.000 1.058 58 I HN 0.230 nan 8.210 nan 0.000 0.410 59 V N 1.052 120.934 119.914 -0.053 0.000 2.407 59 V HA -0.190 3.929 4.120 -0.001 0.000 0.248 59 V C 2.349 178.426 176.094 -0.029 0.000 1.055 59 V CA 2.316 64.588 62.300 -0.047 0.000 1.049 59 V CB -0.838 30.968 31.823 -0.028 0.000 0.662 59 V HN 0.535 nan 8.190 nan 0.000 0.455 60 G N -0.810 107.981 108.800 -0.015 0.000 2.459 60 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 60 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 60 G C 1.811 176.727 174.900 0.028 0.000 1.183 60 G CA 1.214 46.320 45.100 0.010 0.000 0.776 60 G HN 0.544 nan 8.290 nan 0.000 0.552 61 S N 0.564 116.281 115.700 0.028 0.000 2.359 61 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 61 S C 2.329 176.927 174.600 -0.002 0.000 1.035 61 S CA 1.079 59.313 58.200 0.056 0.000 1.018 61 S CB -0.339 62.926 63.200 0.108 0.000 0.876 61 S HN 0.299 nan 8.310 nan 0.000 0.448 62 L N 1.725 122.897 121.223 -0.086 0.000 2.083 62 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 62 L C 2.752 179.596 176.870 -0.044 0.000 1.083 62 L CA 1.429 56.179 54.840 -0.150 0.000 0.752 62 L CB -0.725 41.177 42.059 -0.261 0.000 0.899 62 L HN 0.456 nan 8.230 nan 0.000 0.433 63 S N -0.946 114.755 115.700 0.001 0.000 2.423 63 S HA -0.107 4.363 4.470 -0.001 0.000 0.231 63 S C 1.857 176.512 174.600 0.092 0.000 1.014 63 S CA 0.994 59.225 58.200 0.051 0.000 0.965 63 S CB -0.551 62.689 63.200 0.067 0.000 0.785 63 S HN 0.182 nan 8.310 nan 0.000 0.495 64 V N 1.618 121.590 119.914 0.096 0.000 2.358 64 V HA -0.067 4.053 4.120 -0.001 0.000 0.246 64 V C 2.487 178.655 176.094 0.122 0.000 1.047 64 V CA 1.637 64.022 62.300 0.142 0.000 1.035 64 V CB -0.933 30.990 31.823 0.167 0.000 0.658 64 V HN 0.498 nan 8.190 nan 0.000 0.452 65 L N 1.119 122.380 121.223 0.062 0.000 2.017 65 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 65 L C 2.744 179.663 176.870 0.081 0.000 1.073 65 L CA 2.829 57.696 54.840 0.044 0.000 0.745 65 L CB -1.071 41.002 42.059 0.025 0.000 0.894 65 L HN 0.593 nan 8.230 nan 0.000 0.432 66 T N -3.205 111.403 114.554 0.090 0.000 2.788 66 T HA -0.253 4.096 4.350 -0.001 0.000 0.268 66 T C 1.756 176.535 174.700 0.132 0.000 1.044 66 T CA 1.424 63.599 62.100 0.124 0.000 1.139 66 T CB -0.582 68.359 68.868 0.122 0.000 0.867 66 T HN 0.571 nan 8.240 nan 0.000 0.454 67 E N 1.231 121.508 120.200 0.130 0.000 2.051 67 E HA -0.139 4.211 4.350 -0.001 0.000 0.192 67 E C 2.380 179.027 176.600 0.078 0.000 0.991 67 E CA 1.664 58.143 56.400 0.131 0.000 0.799 67 E CB -0.249 29.551 29.700 0.167 0.000 0.748 67 E HN 0.555 nan 8.360 nan 0.000 0.449 68 V N -0.995 118.969 119.914 0.084 0.000 2.515 68 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 68 V C 2.007 178.093 176.094 -0.014 0.000 1.058 68 V CA 1.697 64.025 62.300 0.046 0.000 1.064 68 V CB -0.652 31.269 31.823 0.164 0.000 0.675 68 V HN 0.223 nan 8.190 nan 0.000 0.461 69 Q N -0.146 119.654 119.800 0.001 0.000 2.172 69 Q HA -0.041 4.298 4.340 -0.001 0.000 0.200 69 Q C 2.220 178.182 176.000 -0.063 0.000 0.964 69 Q CA 1.588 57.347 55.803 -0.074 0.000 0.855 69 Q CB -0.254 28.497 28.738 0.023 0.000 0.918 69 Q HN 0.603 nan 8.270 nan 0.000 0.444 70 L N 1.632 122.888 121.223 0.056 0.000 2.056 70 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 70 L C 2.122 179.013 176.870 0.035 0.000 1.078 70 L CA 1.479 56.374 54.840 0.092 0.000 0.749 70 L CB -0.504 41.622 42.059 0.112 0.000 0.901 70 L HN 0.306 nan 8.230 nan 0.000 0.433 71 I N -3.078 117.481 120.570 -0.018 0.000 2.676 71 I HA -0.188 3.982 4.170 -0.001 0.000 0.259 71 I C 2.374 178.453 176.117 -0.063 0.000 1.194 71 I CA 1.339 62.610 61.300 -0.050 0.000 1.473 71 I CB -0.728 37.176 38.000 -0.159 0.000 1.096 71 I HN 0.291 nan 8.210 nan 0.000 0.443 72 K N 1.344 121.676 120.400 -0.114 0.000 2.001 72 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 72 K C 1.979 178.522 176.600 -0.094 0.000 1.048 72 K CA 1.868 58.062 56.287 -0.155 0.000 0.932 72 K CB -0.326 32.002 32.500 -0.287 0.000 0.715 72 K HN 0.515 nan 8.250 nan 0.000 0.437 73 H N -1.208 117.864 119.070 0.003 0.000 2.502 73 H HA 0.044 4.599 4.556 -0.001 0.000 0.283 73 H C 0.259 175.589 175.328 0.003 0.000 1.015 73 H CA 0.379 56.429 56.048 0.003 0.000 1.298 73 H CB 0.347 30.114 29.762 0.008 0.000 1.411 73 H HN 0.080 nan 8.280 nan 0.000 0.556 74 N N -0.339 118.431 118.700 0.117 0.000 2.707 74 N HA 0.099 4.838 4.740 -0.001 0.000 0.249 74 N C -2.482 173.057 175.510 0.047 0.000 1.299 74 N CA -1.928 51.164 53.050 0.070 0.000 0.769 74 N CB 0.919 39.441 38.487 0.059 0.000 1.236 74 N HN -0.082 nan 8.380 nan 0.000 0.524 75 P HA -0.017 nan 4.420 nan 0.000 0.234 75 P C 1.013 178.338 177.300 0.041 0.000 1.167 75 P CA 1.014 64.135 63.100 0.035 0.000 0.763 75 P CB 0.251 31.967 31.700 0.028 0.000 0.835 76 T N -4.220 110.356 114.554 0.037 0.000 3.086 76 T HA 0.102 4.452 4.350 -0.001 0.000 0.250 76 T C 0.808 175.529 174.700 0.036 0.000 1.074 76 T CA -0.185 61.935 62.100 0.034 0.000 0.988 76 T CB -0.740 68.143 68.868 0.026 0.000 0.988 76 T HN 0.093 nan 8.240 nan 0.000 0.530 77 S N 1.088 116.813 115.700 0.041 0.000 2.589 77 S HA 0.135 4.604 4.470 -0.001 0.000 0.265 77 S C 0.623 175.253 174.600 0.051 0.000 1.342 77 S CA -0.338 57.886 58.200 0.040 0.000 1.005 77 S CB 0.624 63.851 63.200 0.044 0.000 0.909 77 S HN 0.193 nan 8.310 nan 0.000 0.555 78 D N 0.722 121.149 120.400 0.045 0.000 2.106 78 D HA -0.124 4.515 4.640 -0.001 0.000 0.191 78 D C 1.956 178.297 176.300 0.068 0.000 0.997 78 D CA 1.327 55.354 54.000 0.045 0.000 0.834 78 D CB -0.687 40.134 40.800 0.036 0.000 0.956 78 D HN 0.379 nan 8.370 nan 0.000 0.448 79 V N 0.579 120.549 119.914 0.093 0.000 2.407 79 V HA -0.216 3.904 4.120 -0.001 0.000 0.248 79 V C 2.102 178.333 176.094 0.228 0.000 1.055 79 V CA 2.152 64.540 62.300 0.147 0.000 1.049 79 V CB -0.525 31.399 31.823 0.167 0.000 0.662 79 V HN 0.224 nan 8.190 nan 0.000 0.455 80 A N -0.004 122.920 122.820 0.173 0.000 1.972 80 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 80 A C 2.374 180.085 177.584 0.212 0.000 1.169 80 A CA 2.339 54.490 52.037 0.190 0.000 0.635 80 A CB -1.056 17.999 19.000 0.092 0.000 0.810 80 A HN 0.755 nan 8.150 nan 0.000 0.446 81 T N -2.007 112.625 114.554 0.130 0.000 3.113 81 T HA 0.101 4.450 4.350 -0.001 0.000 0.263 81 T C 1.514 176.247 174.700 0.055 0.000 1.143 81 T CA 0.919 63.069 62.100 0.083 0.000 1.090 81 T CB -0.495 68.400 68.868 0.045 0.000 0.922 81 T HN 0.339 nan 8.240 nan 0.000 0.521 82 L N -1.006 120.250 121.223 0.055 0.000 2.376 82 L HA 0.203 4.542 4.340 -0.001 0.000 0.219 82 L C 0.209 176.948 176.870 -0.218 0.000 1.133 82 L CA 0.506 55.275 54.840 -0.118 0.000 0.816 82 L CB -0.309 41.614 42.059 -0.227 0.000 0.933 82 L HN 0.307 nan 8.230 nan 0.000 0.449 83 Y N -1.170 119.133 120.300 0.004 0.000 2.360 83 Y HA 0.200 4.749 4.550 -0.001 0.000 0.337 83 Y C 0.631 176.539 175.900 0.013 0.000 1.039 83 Y CA -0.539 57.567 58.100 0.010 0.000 1.109 83 Y CB 1.766 40.244 38.460 0.030 0.000 1.201 83 Y HN -0.299 nan 8.280 nan 0.000 0.458 84 S N 4.320 120.109 115.700 0.150 0.000 3.036 84 S HA 0.218 4.688 4.470 -0.001 0.000 0.301 84 S C 0.840 175.523 174.600 0.138 0.000 1.205 84 S CA -0.409 57.855 58.200 0.107 0.000 0.999 84 S CB -0.537 62.696 63.200 0.055 0.000 1.337 84 S HN 0.779 nan 8.310 nan 0.000 0.515 85 L N 4.178 125.482 121.223 0.134 0.000 2.376 85 L HA 0.042 4.381 4.340 -0.001 0.000 0.219 85 L C 2.320 179.252 176.870 0.103 0.000 1.133 85 L CA 0.327 55.242 54.840 0.124 0.000 0.816 85 L CB -0.296 41.813 42.059 0.083 0.000 0.933 85 L HN 0.556 nan 8.230 nan 0.000 0.449 86 V N -0.069 119.895 119.914 0.084 0.000 3.026 86 V HA -0.109 4.011 4.120 -0.001 0.000 0.265 86 V C 0.690 176.835 176.094 0.085 0.000 1.121 86 V CA 1.162 63.503 62.300 0.068 0.000 1.142 86 V CB -0.407 31.446 31.823 0.050 0.000 0.730 86 V HN 0.536 nan 8.190 nan 0.000 0.503 87 N N -1.233 117.538 118.700 0.117 0.000 2.478 87 N HA 0.033 4.772 4.740 -0.001 0.000 0.291 87 N C 0.245 175.882 175.510 0.212 0.000 1.090 87 N CA -0.490 52.641 53.050 0.134 0.000 0.911 87 N CB 0.902 39.438 38.487 0.082 0.000 1.546 87 N HN 0.397 nan 8.380 nan 0.000 0.500 88 W N 3.872 125.173 121.300 0.002 0.000 2.358 88 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 88 W C 0.710 177.223 176.519 -0.010 0.000 1.208 88 W CA 1.137 58.478 57.345 -0.006 0.000 1.274 88 W CB 0.522 29.975 29.460 -0.012 0.000 1.138 88 W HN 0.653 nan 8.180 nan 0.000 0.515 89 E N 0.489 120.659 120.200 -0.049 0.000 2.077 89 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 89 E C 2.246 178.748 176.600 -0.163 0.000 0.989 89 E CA 2.110 58.390 56.400 -0.201 0.000 0.800 89 E CB -0.806 28.838 29.700 -0.093 0.000 0.746 89 E HN 0.043 nan 8.360 nan 0.000 0.452 90 S N -0.128 115.539 115.700 -0.056 0.000 2.383 90 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 90 S C 2.013 176.597 174.600 -0.027 0.000 1.026 90 S CA 1.442 59.619 58.200 -0.038 0.000 0.981 90 S CB -0.446 62.758 63.200 0.007 0.000 0.818 90 S HN 0.311 nan 8.310 nan 0.000 0.472 91 T N 2.472 117.041 114.554 0.025 0.000 2.652 91 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 91 T C 1.792 176.469 174.700 -0.037 0.000 1.039 91 T CA 1.207 63.387 62.100 0.133 0.000 1.153 91 T CB -0.243 68.762 68.868 0.228 0.000 0.863 91 T HN 0.394 nan 8.240 nan 0.000 0.428 92 K N 0.467 120.638 120.400 -0.382 0.000 2.103 92 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 92 K C 2.566 179.012 176.600 -0.256 0.000 1.048 92 K CA 1.517 57.516 56.287 -0.480 0.000 0.930 92 K CB -0.431 31.613 32.500 -0.760 0.000 0.716 92 K HN 0.282 nan 8.250 nan 0.000 0.444 93 T N 1.087 115.521 114.554 -0.199 0.000 2.684 93 T HA -0.131 4.219 4.350 -0.001 0.000 0.267 93 T C 2.020 176.643 174.700 -0.129 0.000 1.036 93 T CA 1.421 63.434 62.100 -0.145 0.000 1.148 93 T CB -0.194 68.601 68.868 -0.121 0.000 0.863 93 T HN -0.033 nan 8.240 nan 0.000 0.436 94 V N 1.308 121.138 119.914 -0.141 0.000 2.358 94 V HA -0.075 4.045 4.120 -0.001 0.000 0.246 94 V C 2.393 178.408 176.094 -0.132 0.000 1.047 94 V CA 1.095 63.259 62.300 -0.227 0.000 1.035 94 V CB -0.660 30.864 31.823 -0.499 0.000 0.658 94 V HN 0.301 nan 8.190 nan 0.000 0.452 95 L N 0.973 122.221 121.223 0.042 0.000 2.012 95 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 95 L C 2.223 179.101 176.870 0.012 0.000 1.073 95 L CA 1.978 56.889 54.840 0.119 0.000 0.748 95 L CB -1.207 40.897 42.059 0.075 0.000 0.891 95 L HN 0.324 nan 8.230 nan 0.000 0.431 96 N N -0.112 118.551 118.700 -0.062 0.000 2.166 96 N HA -0.239 4.501 4.740 -0.001 0.000 0.186 96 N C 1.873 177.369 175.510 -0.022 0.000 1.019 96 N CA 1.444 54.461 53.050 -0.056 0.000 0.856 96 N CB -0.199 38.232 38.487 -0.093 0.000 0.993 96 N HN 0.458 nan 8.380 nan 0.000 0.426 97 K N 1.214 121.590 120.400 -0.040 0.000 2.057 97 K HA -0.035 4.284 4.320 -0.001 0.000 0.207 97 K C 1.974 178.590 176.600 0.027 0.000 1.049 97 K CA 1.022 57.291 56.287 -0.029 0.000 0.931 97 K CB 0.112 32.563 32.500 -0.081 0.000 0.714 97 K HN 0.070 nan 8.250 nan 0.000 0.440 98 R N 0.273 120.795 120.500 0.036 0.000 2.115 98 R HA -0.005 4.335 4.340 -0.001 0.000 0.226 98 R C 2.323 178.735 176.300 0.186 0.000 1.100 98 R CA 0.955 57.134 56.100 0.132 0.000 0.980 98 R CB -0.176 30.197 30.300 0.121 0.000 0.875 98 R HN 0.209 nan 8.270 nan 0.000 0.445 99 L N 0.665 121.960 121.223 0.120 0.000 2.046 99 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 99 L C 1.599 178.523 176.870 0.090 0.000 1.077 99 L CA 1.141 56.041 54.840 0.101 0.000 0.747 99 L CB -0.451 41.648 42.059 0.067 0.000 0.896 99 L HN 0.127 nan 8.230 nan 0.000 0.432 100 D N -0.188 120.262 120.400 0.084 0.000 2.144 100 D HA -0.215 4.424 4.640 -0.001 0.000 0.199 100 D C 1.883 178.265 176.300 0.138 0.000 0.984 100 D CA 1.121 55.172 54.000 0.084 0.000 0.834 100 D CB -0.267 40.568 40.800 0.058 0.000 0.955 100 D HN 0.199 nan 8.370 nan 0.000 0.465 101 F N 1.575 121.528 119.950 0.005 0.000 2.069 101 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 101 F C 2.084 177.955 175.800 0.118 0.000 1.113 101 F CA 0.830 58.825 58.000 -0.009 0.000 1.214 101 F CB -0.650 38.289 39.000 -0.101 0.000 0.978 101 F HN -0.082 nan 8.300 nan 0.000 0.474 102 L N 0.359 121.570 121.223 -0.019 0.000 2.012 102 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 102 L C 2.304 179.166 176.870 -0.013 0.000 1.073 102 L CA 1.821 56.643 54.840 -0.031 0.000 0.748 102 L CB -1.354 40.740 42.059 0.058 0.000 0.891 102 L HN 0.352 nan 8.230 nan 0.000 0.431 103 L N -0.420 120.813 121.223 0.016 0.000 2.129 103 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 103 L C 2.611 179.482 176.870 0.002 0.000 1.087 103 L CA 2.135 56.981 54.840 0.010 0.000 0.757 103 L CB -0.793 41.281 42.059 0.025 0.000 0.896 103 L HN 0.609 nan 8.230 nan 0.000 0.434 104 S N -1.712 114.004 115.700 0.026 0.000 2.561 104 S HA -0.101 4.368 4.470 -0.001 0.000 0.225 104 S C 2.031 176.643 174.600 0.019 0.000 0.977 104 S CA 0.592 58.822 58.200 0.051 0.000 0.926 104 S CB -0.864 62.406 63.200 0.116 0.000 0.769 104 S HN 0.691 nan 8.310 nan 0.000 0.533 105 S N 2.095 117.743 115.700 -0.087 0.000 2.369 105 S HA -0.109 4.361 4.470 -0.001 0.000 0.225 105 S C 0.888 175.338 174.600 -0.250 0.000 1.043 105 S CA 0.576 58.536 58.200 -0.399 0.000 1.074 105 S CB -0.501 62.397 63.200 -0.503 0.000 0.962 105 S HN 0.642 nan 8.310 nan 0.000 0.433 106 R N 1.030 121.439 120.500 -0.152 0.000 2.510 106 R HA 0.341 4.681 4.340 -0.001 0.000 0.287 106 R C -2.398 173.866 176.300 -0.060 0.000 1.084 106 R CA -1.290 54.749 56.100 -0.102 0.000 0.934 106 R CB 2.019 32.253 30.300 -0.109 0.000 1.201 106 R HN 0.254 nan 8.270 nan 0.000 0.431 107 P HA 0.007 nan 4.420 nan 0.000 0.226 107 P C 0.776 178.064 177.300 -0.020 0.000 1.161 107 P CA 0.883 63.969 63.100 -0.023 0.000 0.804 107 P CB 0.547 32.239 31.700 -0.014 0.000 0.829 108 T N 0.236 114.776 114.554 -0.023 0.000 2.809 108 T HA 0.162 4.512 4.350 -0.001 0.000 0.260 108 T C 1.150 175.840 174.700 -0.017 0.000 1.039 108 T CA 0.763 62.852 62.100 -0.018 0.000 1.141 108 T CB -0.652 68.204 68.868 -0.019 0.000 0.869 108 T HN 0.147 nan 8.240 nan 0.000 0.437 109 A N 1.210 124.018 122.820 -0.021 0.000 2.488 109 A HA 0.357 4.676 4.320 -0.001 0.000 0.249 109 A C 1.418 178.994 177.584 -0.013 0.000 1.083 109 A CA -0.227 51.800 52.037 -0.017 0.000 0.768 109 A CB 0.277 19.264 19.000 -0.021 0.000 1.017 109 A HN 0.233 nan 8.150 nan 0.000 0.496 110 V N 2.933 122.842 119.914 -0.007 0.000 3.235 110 V HA -0.086 4.034 4.120 -0.001 0.000 0.259 110 V C 1.743 177.839 176.094 0.004 0.000 1.133 110 V CA 1.770 64.068 62.300 -0.002 0.000 1.128 110 V CB -1.005 30.818 31.823 -0.000 0.000 0.757 110 V HN 0.969 nan 8.190 nan 0.000 0.469 111 N N 0.559 119.260 118.700 0.003 0.000 2.094 111 N HA -0.227 4.512 4.740 -0.001 0.000 0.191 111 N C 1.552 177.074 175.510 0.019 0.000 1.023 111 N CA 1.971 55.028 53.050 0.011 0.000 0.857 111 N CB -0.475 38.015 38.487 0.004 0.000 1.013 111 N HN 0.463 nan 8.380 nan 0.000 0.426 112 L N 0.344 121.572 121.223 0.008 0.000 1.994 112 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 112 L C 2.290 179.172 176.870 0.020 0.000 1.071 112 L CA 1.686 56.533 54.840 0.012 0.000 0.745 112 L CB -1.238 40.816 42.059 -0.007 0.000 0.892 112 L HN 0.176 nan 8.230 nan 0.000 0.431 113 S N -0.438 115.270 115.700 0.012 0.000 2.359 113 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 113 S C 1.926 176.538 174.600 0.019 0.000 1.035 113 S CA 1.690 59.897 58.200 0.013 0.000 1.018 113 S CB -0.499 62.705 63.200 0.007 0.000 0.876 113 S HN 0.648 nan 8.310 nan 0.000 0.448 114 N N 1.146 119.861 118.700 0.025 0.000 2.104 114 N HA -0.024 4.715 4.740 -0.001 0.000 0.190 114 N C 1.982 177.524 175.510 0.053 0.000 1.024 114 N CA 1.454 54.524 53.050 0.034 0.000 0.853 114 N CB -0.870 37.639 38.487 0.037 0.000 1.008 114 N HN 0.371 nan 8.380 nan 0.000 0.424 115 S N 0.705 116.452 115.700 0.077 0.000 2.368 115 S HA 0.104 4.574 4.470 -0.001 0.000 0.224 115 S C 2.050 176.662 174.600 0.021 0.000 1.029 115 S CA 0.460 58.736 58.200 0.126 0.000 0.988 115 S CB -0.071 63.239 63.200 0.183 0.000 0.838 115 S HN 0.240 nan 8.310 nan 0.000 0.462 116 L N 0.973 122.209 121.223 0.022 0.000 2.141 116 L HA -0.053 4.287 4.340 -0.001 0.000 0.209 116 L C 2.259 179.118 176.870 -0.018 0.000 1.094 116 L CA 0.654 55.498 54.840 0.007 0.000 0.763 116 L CB -0.679 41.394 42.059 0.024 0.000 0.908 116 L HN 0.193 nan 8.230 nan 0.000 0.437 117 V N -0.009 119.896 119.914 -0.016 0.000 2.287 117 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 117 V C 2.577 178.640 176.094 -0.051 0.000 1.053 117 V CA 2.030 64.317 62.300 -0.022 0.000 1.027 117 V CB -0.397 31.421 31.823 -0.008 0.000 0.646 117 V HN 0.417 nan 8.190 nan 0.000 0.447 118 E N 0.383 120.529 120.200 -0.089 0.000 2.077 118 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 118 E C 1.938 178.381 176.600 -0.261 0.000 0.989 118 E CA 1.522 57.817 56.400 -0.176 0.000 0.800 118 E CB -0.401 29.160 29.700 -0.231 0.000 0.746 118 E HN 0.609 nan 8.360 nan 0.000 0.452 119 I N 0.392 120.789 120.570 -0.287 0.000 2.226 119 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 119 I C 2.324 178.464 176.117 0.039 0.000 1.100 119 I CA 1.215 62.425 61.300 -0.149 0.000 1.374 119 I CB -0.231 37.739 38.000 -0.051 0.000 1.057 119 I HN 0.062 nan 8.210 nan 0.000 0.413 120 K N 0.523 120.920 120.400 -0.005 0.000 2.097 120 K HA -0.166 4.153 4.320 -0.001 0.000 0.206 120 K C 1.889 178.483 176.600 -0.011 0.000 1.049 120 K CA 1.334 57.612 56.287 -0.015 0.000 0.933 120 K CB -0.245 32.238 32.500 -0.029 0.000 0.717 120 K HN 0.298 nan 8.250 nan 0.000 0.442 121 N N 1.157 119.849 118.700 -0.013 0.000 2.166 121 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 121 N C 1.829 177.363 175.510 0.040 0.000 1.019 121 N CA 1.049 54.100 53.050 0.002 0.000 0.856 121 N CB -0.181 38.301 38.487 -0.009 0.000 0.993 121 N HN 0.182 nan 8.380 nan 0.000 0.426 122 I N 0.362 120.968 120.570 0.061 0.000 2.226 122 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 122 I C 2.159 178.439 176.117 0.272 0.000 1.100 122 I CA 0.587 61.982 61.300 0.158 0.000 1.374 122 I CB -0.172 37.914 38.000 0.143 0.000 1.057 122 I HN 0.067 nan 8.210 nan 0.000 0.413 123 L N 1.152 122.510 121.223 0.226 0.000 2.042 123 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 123 L C 2.275 179.146 176.870 0.002 0.000 1.076 123 L CA 1.949 56.758 54.840 -0.053 0.000 0.749 123 L CB -0.595 41.222 42.059 -0.403 0.000 0.893 123 L HN 0.056 nan 8.230 nan 0.000 0.432 124 K N -0.835 119.564 120.400 -0.001 0.000 2.283 124 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 124 K C 1.634 178.277 176.600 0.072 0.000 1.048 124 K CA 1.188 57.476 56.287 0.002 0.000 0.948 124 K CB -0.112 32.378 32.500 -0.017 0.000 0.742 124 K HN 0.545 nan 8.250 nan 0.000 0.458 125 S N -0.874 114.891 115.700 0.109 0.000 2.557 125 S HA 0.183 4.652 4.470 -0.001 0.000 0.223 125 S C 0.197 174.895 174.600 0.165 0.000 0.969 125 S CA -0.765 57.507 58.200 0.120 0.000 0.927 125 S CB 0.498 63.751 63.200 0.088 0.000 0.806 125 S HN -0.129 nan 8.310 nan 0.000 0.489 126 S N 2.381 118.231 115.700 0.250 0.000 2.525 126 S HA 0.369 4.838 4.470 -0.001 0.000 0.278 126 S C 1.108 175.871 174.600 0.272 0.000 1.234 126 S CA -0.455 57.908 58.200 0.272 0.000 1.058 126 S CB 1.560 65.009 63.200 0.415 0.000 0.983 126 S HN 0.572 nan 8.310 nan 0.000 0.495 127 S N 1.282 117.009 115.700 0.045 0.000 2.470 127 S HA 0.063 4.532 4.470 -0.001 0.000 0.225 127 S C 0.146 174.384 174.600 -0.604 0.000 1.006 127 S CA 0.341 58.501 58.200 -0.067 0.000 0.934 127 S CB -0.523 62.638 63.200 -0.065 0.000 0.778 127 S HN 0.866 nan 8.310 nan 0.000 0.517 128 D N -1.304 118.551 120.400 -0.909 0.000 2.665 128 D HA 0.343 4.982 4.640 -0.001 0.000 0.287 128 D C 0.283 175.789 176.300 -1.323 0.000 1.266 128 D CA -0.869 52.166 54.000 -1.607 0.000 0.830 128 D CB 0.154 40.497 40.800 -0.762 0.000 1.356 128 D HN -0.102 nan 8.370 nan 0.000 0.437 129 L N 0.559 121.130 121.223 -1.086 0.000 2.042 129 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 129 L C 2.096 178.911 176.870 -0.091 0.000 1.076 129 L CA 1.970 56.636 54.840 -0.290 0.000 0.749 129 L CB -0.584 41.445 42.059 -0.051 0.000 0.893 129 L HN 0.644 nan 8.230 nan 0.000 0.432 130 K N -1.010 119.290 120.400 -0.167 0.000 2.032 130 K HA -0.222 4.098 4.320 -0.001 0.000 0.209 130 K C 1.985 178.552 176.600 -0.055 0.000 1.048 130 K CA 1.518 57.746 56.287 -0.099 0.000 0.927 130 K CB -0.256 32.177 32.500 -0.112 0.000 0.712 130 K HN 0.476 nan 8.250 nan 0.000 0.441 131 A N 0.593 123.370 122.820 -0.072 0.000 1.898 131 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 131 A C 1.969 179.609 177.584 0.094 0.000 1.181 131 A CA 1.279 53.314 52.037 -0.004 0.000 0.620 131 A CB -0.763 18.224 19.000 -0.021 0.000 0.819 131 A HN 0.489 nan 8.150 nan 0.000 0.442 132 F N 1.381 121.328 119.950 -0.005 0.000 2.095 132 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 132 F C 1.958 177.806 175.800 0.081 0.000 1.104 132 F CA 1.983 60.038 58.000 0.091 0.000 1.232 132 F CB -0.357 38.770 39.000 0.212 0.000 0.987 132 F HN 0.355 nan 8.300 nan 0.000 0.475 133 D N 0.049 120.433 120.400 -0.028 0.000 2.106 133 D HA -0.182 4.457 4.640 -0.001 0.000 0.191 133 D C 2.466 178.722 176.300 -0.073 0.000 0.997 133 D CA 1.857 55.793 54.000 -0.106 0.000 0.834 133 D CB -0.980 39.800 40.800 -0.034 0.000 0.956 133 D HN 0.388 nan 8.370 nan 0.000 0.448 134 G N -0.445 108.340 108.800 -0.025 0.000 2.440 134 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 134 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 134 G C 1.919 176.861 174.900 0.071 0.000 1.154 134 G CA 1.223 46.338 45.100 0.024 0.000 0.767 134 G HN 0.338 nan 8.290 nan 0.000 0.552 135 S N 0.074 115.786 115.700 0.020 0.000 2.406 135 S HA -0.022 4.448 4.470 -0.001 0.000 0.228 135 S C 2.099 176.704 174.600 0.009 0.000 1.020 135 S CA 0.777 59.001 58.200 0.040 0.000 0.965 135 S CB -0.159 63.078 63.200 0.060 0.000 0.798 135 S HN 0.238 nan 8.310 nan 0.000 0.488 136 L N 0.873 122.000 121.223 -0.160 0.000 2.093 136 L HA -0.010 4.329 4.340 -0.001 0.000 0.208 136 L C 1.979 178.862 176.870 0.023 0.000 1.085 136 L CA 1.641 56.375 54.840 -0.178 0.000 0.755 136 L CB -0.916 40.796 42.059 -0.578 0.000 0.904 136 L HN 0.345 nan 8.230 nan 0.000 0.435 137 Y N 0.596 120.864 120.300 -0.054 0.000 2.128 137 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 137 Y C 2.395 178.330 175.900 0.057 0.000 1.154 137 Y CA 2.235 60.353 58.100 0.029 0.000 1.149 137 Y CB -0.421 38.061 38.460 0.037 0.000 0.976 137 Y HN 0.346 nan 8.280 nan 0.000 0.505 138 N N -0.554 118.202 118.700 0.093 0.000 2.104 138 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 138 N C 1.737 177.222 175.510 -0.042 0.000 1.024 138 N CA 1.771 54.823 53.050 0.004 0.000 0.853 138 N CB -1.100 37.444 38.487 0.096 0.000 1.008 138 N HN 0.600 nan 8.380 nan 0.000 0.424 139 Y N 1.968 122.221 120.300 -0.079 0.000 2.145 139 Y HA -0.191 4.359 4.550 -0.001 0.000 0.286 139 Y C 2.302 178.140 175.900 -0.104 0.000 1.145 139 Y CA 1.617 59.673 58.100 -0.072 0.000 1.148 139 Y CB -0.508 37.919 38.460 -0.056 0.000 0.981 139 Y HN -0.043 nan 8.280 nan 0.000 0.507 140 V N -2.180 117.587 119.914 -0.243 0.000 2.427 140 V HA -0.238 3.882 4.120 -0.001 0.000 0.248 140 V C 2.261 178.153 176.094 -0.336 0.000 1.051 140 V CA 1.731 63.810 62.300 -0.369 0.000 1.048 140 V CB -1.714 29.935 31.823 -0.290 0.000 0.666 140 V HN 0.557 nan 8.190 nan 0.000 0.456 141 C N 0.697 119.827 119.300 -0.283 0.000 2.429 141 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 141 C C 2.801 177.685 174.990 -0.176 0.000 1.262 141 C CA 1.655 60.564 59.018 -0.181 0.000 1.733 141 C CB -1.145 26.420 27.740 -0.292 0.000 2.010 141 C HN 0.692 nan 8.230 nan 0.000 0.483 142 E N 0.326 120.388 120.200 -0.229 0.000 2.072 142 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 142 E C 1.998 178.452 176.600 -0.244 0.000 0.985 142 E CA 0.896 57.178 56.400 -0.195 0.000 0.801 142 E CB -0.288 29.317 29.700 -0.159 0.000 0.750 142 E HN 0.510 nan 8.360 nan 0.000 0.452 143 L N 1.141 122.106 121.223 -0.431 0.000 2.013 143 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 143 L C 2.024 178.770 176.870 -0.207 0.000 1.073 143 L CA 1.725 56.331 54.840 -0.391 0.000 0.753 143 L CB -0.253 41.441 42.059 -0.608 0.000 0.890 143 L HN 0.124 nan 8.230 nan 0.000 0.432 144 I N -0.536 119.925 120.570 -0.182 0.000 2.202 144 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 144 I C 2.001 178.086 176.117 -0.053 0.000 1.091 144 I CA 1.335 62.584 61.300 -0.085 0.000 1.368 144 I CB -0.511 37.472 38.000 -0.027 0.000 1.058 144 I HN 0.276 nan 8.210 nan 0.000 0.410 145 D N 0.678 121.041 120.400 -0.061 0.000 2.144 145 D HA -0.152 4.488 4.640 -0.001 0.000 0.200 145 D C 2.100 178.373 176.300 -0.046 0.000 0.978 145 D CA 1.091 55.065 54.000 -0.043 0.000 0.833 145 D CB -0.188 40.584 40.800 -0.046 0.000 0.961 145 D HN 0.393 nan 8.370 nan 0.000 0.470 146 E N 0.341 120.504 120.200 -0.061 0.000 2.106 146 E HA -0.171 4.178 4.350 -0.001 0.000 0.192 146 E C 1.550 178.128 176.600 -0.037 0.000 0.984 146 E CA 0.922 57.292 56.400 -0.049 0.000 0.806 146 E CB -0.004 29.663 29.700 -0.055 0.000 0.750 146 E HN 0.267 nan 8.360 nan 0.000 0.458 147 D N 0.495 120.870 120.400 -0.041 0.000 2.104 147 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 147 D C 1.934 178.234 176.300 0.001 0.000 0.994 147 D CA 0.824 54.812 54.000 -0.019 0.000 0.830 147 D CB 0.036 40.822 40.800 -0.024 0.000 0.959 147 D HN 0.039 nan 8.370 nan 0.000 0.452 148 L N 0.347 121.569 121.223 -0.002 0.000 2.027 148 L HA 0.043 4.383 4.340 -0.001 0.000 0.206 148 L C 2.143 178.997 176.870 -0.025 0.000 1.074 148 L CA 2.144 56.989 54.840 0.007 0.000 0.745 148 L CB -0.992 41.070 42.059 0.004 0.000 0.898 148 L HN 0.107 nan 8.230 nan 0.000 0.433 149 A N -0.475 122.323 122.820 -0.037 0.000 1.933 149 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 149 A C 2.057 179.614 177.584 -0.044 0.000 1.175 149 A CA 1.800 53.806 52.037 -0.053 0.000 0.628 149 A CB -0.746 18.228 19.000 -0.043 0.000 0.814 149 A HN 0.604 nan 8.150 nan 0.000 0.444 150 N N 0.674 119.361 118.700 -0.021 0.000 2.270 150 N HA -0.051 4.689 4.740 -0.001 0.000 0.181 150 N C 0.444 175.963 175.510 0.016 0.000 1.016 150 N CA 0.403 53.450 53.050 -0.007 0.000 0.870 150 N CB -0.496 37.989 38.487 -0.003 0.000 0.979 150 N HN 0.436 nan 8.380 nan 0.000 0.431 156 D N 1.571 122.048 120.400 0.127 0.000 2.144 156 D HA -0.047 4.592 4.640 -0.001 0.000 0.200 156 D C 2.207 178.561 176.300 0.090 0.000 0.978 156 D CA 0.919 54.977 54.000 0.097 0.000 0.833 156 D CB -0.064 40.768 40.800 0.053 0.000 0.961 156 D HN 0.199 nan 8.370 nan 0.000 0.470 157 N N 0.486 119.231 118.700 0.076 0.000 2.069 157 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 157 N C 1.934 177.508 175.510 0.107 0.000 1.031 157 N CA 1.484 54.579 53.050 0.076 0.000 0.852 157 N CB -0.740 37.771 38.487 0.041 0.000 1.018 157 N HN 0.267 nan 8.380 nan 0.000 0.423 158 G N 0.347 109.204 108.800 0.094 0.000 2.402 158 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.216 158 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.216 158 G C 1.663 176.659 174.900 0.160 0.000 1.162 158 G CA 1.139 46.306 45.100 0.111 0.000 0.777 158 G HN 0.456 nan 8.290 nan 0.000 0.539 159 A N 0.981 123.890 122.820 0.148 0.000 1.883 159 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 159 A C 2.218 179.889 177.584 0.146 0.000 1.186 159 A CA 2.262 54.394 52.037 0.159 0.000 0.624 159 A CB -0.503 18.589 19.000 0.153 0.000 0.822 159 A HN 0.420 nan 8.150 nan 0.000 0.444 160 K N -1.939 118.539 120.400 0.131 0.000 2.057 160 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 160 K C 1.952 178.614 176.600 0.103 0.000 1.049 160 K CA 1.767 58.117 56.287 0.104 0.000 0.931 160 K CB -0.418 32.137 32.500 0.092 0.000 0.714 160 K HN 0.515 nan 8.250 nan 0.000 0.440 161 Y N 1.070 121.385 120.300 0.026 0.000 2.145 161 Y HA -0.254 4.296 4.550 -0.001 0.000 0.286 161 Y C 1.999 177.894 175.900 -0.008 0.000 1.145 161 Y CA 1.687 59.792 58.100 0.009 0.000 1.148 161 Y CB -0.286 38.178 38.460 0.007 0.000 0.981 161 Y HN 0.144 nan 8.280 nan 0.000 0.507 162 L N 0.002 121.289 121.223 0.107 0.000 2.046 162 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 162 L C 2.118 178.917 176.870 -0.119 0.000 1.077 162 L CA 1.551 56.370 54.840 -0.034 0.000 0.747 162 L CB -0.913 41.151 42.059 0.009 0.000 0.896 162 L HN 0.280 nan 8.230 nan 0.000 0.432 163 I N -0.059 120.500 120.570 -0.018 0.000 2.208 163 I HA -0.280 3.889 4.170 -0.001 0.000 0.245 163 I C 2.151 178.240 176.117 -0.048 0.000 1.097 163 I CA 1.329 62.633 61.300 0.007 0.000 1.363 163 I CB -1.454 36.596 38.000 0.082 0.000 1.051 163 I HN 0.328 nan 8.210 nan 0.000 0.413 164 D N 0.639 120.984 120.400 -0.091 0.000 2.117 164 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 164 D C 2.466 178.658 176.300 -0.180 0.000 0.987 164 D CA 0.888 54.813 54.000 -0.126 0.000 0.829 164 D CB -0.258 40.452 40.800 -0.150 0.000 0.961 164 D HN 0.113 nan 8.370 nan 0.000 0.460 165 V N 1.083 120.824 119.914 -0.288 0.000 2.287 165 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 165 V C 2.620 178.616 176.094 -0.163 0.000 1.053 165 V CA 1.272 63.410 62.300 -0.269 0.000 1.027 165 V CB -0.446 31.178 31.823 -0.332 0.000 0.646 165 V HN 0.203 nan 8.190 nan 0.000 0.447 166 L N -0.894 120.236 121.223 -0.155 0.000 2.056 166 L HA -0.213 4.127 4.340 -0.001 0.000 0.207 166 L C 2.637 179.521 176.870 0.024 0.000 1.078 166 L CA 1.539 56.331 54.840 -0.080 0.000 0.749 166 L CB -0.601 41.391 42.059 -0.112 0.000 0.901 166 L HN 0.349 nan 8.230 nan 0.000 0.433 167 Q N -0.020 119.781 119.800 0.002 0.000 2.124 167 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 167 Q C 2.243 178.241 176.000 -0.003 0.000 0.977 167 Q CA 1.490 57.302 55.803 0.015 0.000 0.850 167 Q CB -0.051 28.691 28.738 0.007 0.000 0.901 167 Q HN 0.336 nan 8.270 nan 0.000 0.429 168 K N 0.622 121.002 120.400 -0.032 0.000 2.057 168 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 168 K C 0.817 177.408 176.600 -0.015 0.000 1.049 168 K CA 1.525 57.792 56.287 -0.033 0.000 0.931 168 K CB 0.156 32.621 32.500 -0.059 0.000 0.714 168 K HN 0.104 nan 8.250 nan 0.000 0.440 169 D N -0.559 119.835 120.400 -0.010 0.000 2.363 169 D HA 0.033 4.672 4.640 -0.001 0.000 0.226 169 D C 0.783 177.114 176.300 0.052 0.000 1.020 169 D CA 0.975 54.982 54.000 0.012 0.000 0.892 169 D CB 0.281 41.080 40.800 -0.002 0.000 0.900 169 D HN 0.510 nan 8.370 nan 0.000 0.531 170 G N 1.011 109.842 108.800 0.052 0.000 2.179 170 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.257 170 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.257 170 G C 0.103 175.053 174.900 0.084 0.000 1.010 170 G CA -0.136 44.995 45.100 0.050 0.000 0.736 170 G HN 0.377 nan 8.290 nan 0.000 0.513 171 F N 0.648 120.585 119.950 -0.022 0.000 2.467 171 F HA 0.570 5.096 4.527 -0.001 0.000 0.362 171 F C 1.210 177.019 175.800 0.015 0.000 1.090 171 F CA -0.042 57.953 58.000 -0.008 0.000 1.202 171 F CB 0.837 39.817 39.000 -0.033 0.000 1.113 171 F HN -0.011 nan 8.300 nan 0.000 0.541 172 K N 3.110 123.193 120.400 -0.528 0.000 2.438 172 K HA 0.144 4.463 4.320 -0.001 0.000 0.206 172 K C -0.485 175.914 176.600 -0.334 0.000 1.081 172 K CA -0.263 55.856 56.287 -0.281 0.000 1.053 172 K CB 0.420 32.820 32.500 -0.168 0.000 0.908 172 K HN 0.549 nan 8.250 nan 0.000 0.556 173 D N 1.282 121.234 120.400 -0.747 0.000 2.478 173 D HA 0.094 4.734 4.640 -0.001 0.000 0.263 173 D C -0.157 176.162 176.300 0.032 0.000 1.153 173 D CA -0.388 53.382 54.000 -0.383 0.000 1.038 173 D CB 0.700 41.232 40.800 -0.446 0.000 1.120 173 D HN -0.050 nan 8.370 nan 0.000 0.564 174 E N -0.199 120.058 120.200 0.096 0.000 2.452 174 E HA 0.179 4.528 4.350 -0.001 0.000 0.261 174 E C -0.711 176.130 176.600 0.403 0.000 0.987 174 E CA 0.367 56.868 56.400 0.168 0.000 0.926 174 E CB 0.311 30.058 29.700 0.079 0.000 0.934 174 E HN 0.230 nan 8.360 nan 0.000 0.452 175 F N 0.597 120.713 119.950 0.276 0.000 2.620 175 F HA 0.800 5.326 4.527 -0.001 0.000 0.320 175 F C -0.829 175.034 175.800 0.104 0.000 1.069 175 F CA -1.139 56.980 58.000 0.199 0.000 0.953 175 F CB 0.954 40.011 39.000 0.095 0.000 1.322 175 F HN 0.333 nan 8.300 nan 0.000 0.479 176 A N 0.991 123.962 122.820 0.251 0.000 2.350 176 A HA 0.919 5.238 4.320 -0.001 0.000 0.318 176 A C -0.850 176.871 177.584 0.228 0.000 1.132 176 A CA -0.302 51.806 52.037 0.119 0.000 0.811 176 A CB 1.562 20.603 19.000 0.068 0.000 1.313 176 A HN 1.780 nan 8.150 nan 0.000 0.454 177 V N -1.293 118.698 119.914 0.128 0.000 3.040 177 V HA 0.809 4.928 4.120 -0.001 0.000 0.312 177 V C -0.750 175.372 176.094 0.047 0.000 1.115 177 V CA -0.867 61.504 62.300 0.118 0.000 0.998 177 V CB 1.352 33.261 31.823 0.143 0.000 1.042 177 V HN 0.792 nan 8.190 nan 0.000 0.433 178 L N 2.106 123.350 121.223 0.034 0.000 2.334 178 L HA 0.846 5.185 4.340 -0.001 0.000 0.275 178 L C 0.294 177.167 176.870 0.005 0.000 1.036 178 L CA 0.029 54.876 54.840 0.011 0.000 0.807 178 L CB 1.964 44.027 42.059 0.007 0.000 1.231 178 L HN 1.035 nan 8.230 nan 0.000 0.438 179 T N 2.397 116.946 114.554 -0.008 0.000 2.816 179 T HA 0.649 4.999 4.350 -0.001 0.000 0.299 179 T C -1.568 173.121 174.700 -0.018 0.000 1.230 179 T CA -0.398 61.694 62.100 -0.013 0.000 1.007 179 T CB 1.648 70.504 68.868 -0.019 0.000 1.289 179 T HN 0.479 nan 8.240 nan 0.000 0.508 180 I N 1.352 121.911 120.570 -0.019 0.000 2.865 180 I HA 0.618 4.788 4.170 -0.001 0.000 0.302 180 I C 0.363 176.466 176.117 -0.024 0.000 1.140 180 I CA -0.181 61.107 61.300 -0.020 0.000 1.021 180 I CB 1.610 39.600 38.000 -0.016 0.000 1.233 180 I HN 1.143 nan 8.210 nan 0.000 0.427 181 C N 3.554 122.840 119.300 -0.025 0.000 0.168 181 C HA -0.225 4.235 4.460 -0.001 0.000 0.017 181 C C -0.538 174.433 174.990 -0.032 0.000 0.171 181 C CA 0.175 59.177 59.018 -0.026 0.000 0.499 181 C CB -1.225 26.501 27.740 -0.024 0.000 3.212 181 C HN 1.018 nan 8.230 nan 0.000 1.118 182 N N 0.339 119.020 118.700 -0.032 0.000 2.410 182 N HA 0.498 5.238 4.740 -0.001 0.000 0.287 182 N C -0.163 175.327 175.510 -0.034 0.000 1.044 182 N CA 0.529 53.556 53.050 -0.037 0.000 0.881 182 N CB 1.627 40.091 38.487 -0.039 0.000 1.405 182 N HN 0.982 nan 8.380 nan 0.000 0.490 183 T N -0.099 114.432 114.554 -0.038 0.000 3.393 183 T HA 0.355 4.705 4.350 -0.001 0.000 0.298 183 T C 0.740 175.416 174.700 -0.040 0.000 1.004 183 T CA -0.459 61.622 62.100 -0.032 0.000 0.956 183 T CB 0.334 69.186 68.868 -0.028 0.000 1.182 183 T HN 0.380 nan 8.240 nan 0.000 0.497 184 G N 1.169 109.941 108.800 -0.048 0.000 2.773 184 G HA2 0.440 4.400 3.960 -0.001 0.000 0.186 184 G HA3 0.440 4.400 3.960 -0.001 0.000 0.186 184 G C 0.922 175.803 174.900 -0.033 0.000 1.411 184 G CA -0.201 44.860 45.100 -0.064 0.000 1.054 184 G HN 0.209 nan 8.290 nan 0.000 0.579 185 S N -0.296 115.387 115.700 -0.028 0.000 2.447 185 S HA -0.037 4.432 4.470 -0.001 0.000 0.233 185 S C 2.278 176.881 174.600 0.004 0.000 1.006 185 S CA 0.565 58.769 58.200 0.007 0.000 0.957 185 S CB -0.259 62.951 63.200 0.017 0.000 0.773 185 S HN 0.326 nan 8.310 nan 0.000 0.507 186 L N 0.473 121.687 121.223 -0.014 0.000 2.465 186 L HA 0.084 4.423 4.340 -0.001 0.000 0.224 186 L C 2.114 178.976 176.870 -0.014 0.000 1.145 186 L CA 0.719 55.550 54.840 -0.015 0.000 0.834 186 L CB -0.296 41.745 42.059 -0.030 0.000 0.944 186 L HN 0.305 nan 8.230 nan 0.000 0.451 187 A N -1.144 121.668 122.820 -0.014 0.000 2.390 187 A HA 0.270 4.589 4.320 -0.001 0.000 0.232 187 A C 0.888 178.468 177.584 -0.006 0.000 1.233 187 A CA 0.652 52.680 52.037 -0.014 0.000 0.907 187 A CB -0.076 18.913 19.000 -0.019 0.000 0.967 187 A HN 0.373 nan 8.150 nan 0.000 0.512 188 T N -4.665 109.891 114.554 0.004 0.000 2.626 188 T HA 0.340 4.690 4.350 -0.001 0.000 0.299 188 T C 0.911 175.623 174.700 0.020 0.000 1.181 188 T CA 0.511 62.617 62.100 0.011 0.000 1.053 188 T CB 0.540 69.422 68.868 0.023 0.000 1.566 188 T HN 0.430 nan 8.240 nan 0.000 0.486 189 S N -0.643 115.071 115.700 0.025 0.000 2.561 189 S HA 0.525 4.994 4.470 -0.001 0.000 0.225 189 S C 1.166 175.798 174.600 0.054 0.000 0.977 189 S CA 0.324 58.544 58.200 0.033 0.000 0.926 189 S CB -0.983 62.230 63.200 0.021 0.000 0.769 189 S HN 2.058 nan 8.310 nan 0.000 0.533 190 G N -0.826 108.014 108.800 0.066 0.000 2.316 190 G HA2 0.290 4.250 3.960 -0.001 0.000 0.468 190 G HA3 0.290 4.250 3.960 -0.001 0.000 0.468 190 G C -0.415 174.593 174.900 0.179 0.000 1.523 190 G CA -0.171 44.988 45.100 0.098 0.000 0.972 190 G HN 0.636 nan 8.290 nan 0.000 0.667 191 Y N -0.298 120.009 120.300 0.012 0.000 2.736 191 Y HA -0.136 4.413 4.550 -0.001 0.000 0.480 191 Y C 1.971 177.879 175.900 0.013 0.000 1.192 191 Y CA 4.446 62.555 58.100 0.015 0.000 2.762 191 Y CB -1.105 37.365 38.460 0.017 0.000 1.005 191 Y HN 3.033 nan 8.280 nan 0.000 0.560 192 G N -1.587 107.279 108.800 0.111 0.000 2.592 192 G HA2 0.205 4.164 3.960 -0.001 0.000 0.684 192 G HA3 0.205 4.164 3.960 -0.001 0.000 0.684 192 G C 0.343 175.273 174.900 0.051 0.000 1.291 192 G CA 0.439 45.551 45.100 0.019 0.000 0.891 192 G HN 1.192 nan 8.290 nan 0.000 0.544 193 T N -2.410 112.154 114.554 0.016 0.000 3.608 193 T HA 0.593 4.943 4.350 -0.001 0.000 0.213 193 T C 2.651 177.358 174.700 0.011 0.000 0.897 193 T CA 2.259 64.375 62.100 0.028 0.000 1.533 193 T CB -0.675 68.203 68.868 0.016 0.000 1.504 193 T HN 2.117 nan 8.240 nan 0.000 0.446 194 A N 0.977 123.794 122.820 -0.004 0.000 1.908 194 A HA 0.086 4.406 4.320 -0.001 0.000 0.218 194 A C 2.369 179.937 177.584 -0.026 0.000 1.181 194 A CA 1.703 53.736 52.037 -0.006 0.000 0.627 194 A CB -1.199 17.795 19.000 -0.009 0.000 0.818 194 A HN 0.483 nan 8.150 nan 0.000 0.445 195 L N -0.017 121.171 121.223 -0.058 0.000 2.201 195 L HA 0.022 4.361 4.340 -0.001 0.000 0.212 195 L C 2.384 179.141 176.870 -0.187 0.000 1.105 195 L CA 1.664 56.441 54.840 -0.105 0.000 0.775 195 L CB -0.781 41.208 42.059 -0.117 0.000 0.913 195 L HN 0.336 nan 8.230 nan 0.000 0.440 196 G N -1.220 107.469 108.800 -0.185 0.000 2.446 196 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 196 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 196 G C 1.543 176.422 174.900 -0.035 0.000 1.168 196 G CA 1.057 45.996 45.100 -0.268 0.000 0.771 196 G HN 0.289 nan 8.290 nan 0.000 0.551 197 V N 1.044 120.983 119.914 0.041 0.000 2.343 197 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 197 V C 2.784 178.929 176.094 0.085 0.000 1.051 197 V CA 1.581 63.936 62.300 0.091 0.000 1.036 197 V CB -0.372 31.499 31.823 0.081 0.000 0.654 197 V HN 0.391 nan 8.190 nan 0.000 0.451 198 I N -0.555 120.034 120.570 0.032 0.000 2.226 198 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 198 I C 2.744 178.897 176.117 0.060 0.000 1.100 198 I CA 1.557 62.882 61.300 0.041 0.000 1.374 198 I CB -0.353 37.639 38.000 -0.014 0.000 1.057 198 I HN 0.202 nan 8.210 nan 0.000 0.413 199 R N 0.031 120.512 120.500 -0.032 0.000 2.081 199 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 199 R C 2.491 178.899 176.300 0.181 0.000 1.131 199 R CA 1.674 57.779 56.100 0.007 0.000 0.960 199 R CB -0.334 29.768 30.300 -0.330 0.000 0.856 199 R HN 0.259 nan 8.270 nan 0.000 0.436 200 S N 1.066 116.891 115.700 0.208 0.000 2.368 200 S HA -0.073 4.396 4.470 -0.001 0.000 0.225 200 S C 1.934 176.641 174.600 0.177 0.000 1.030 200 S CA 0.957 59.296 58.200 0.232 0.000 0.999 200 S CB -0.156 63.182 63.200 0.231 0.000 0.844 200 S HN 0.204 nan 8.310 nan 0.000 0.459 201 L N 0.208 121.541 121.223 0.185 0.000 2.079 201 L HA -0.140 4.200 4.340 -0.001 0.000 0.210 201 L C 2.349 179.340 176.870 0.201 0.000 1.081 201 L CA 1.310 56.265 54.840 0.191 0.000 0.752 201 L CB -0.378 41.811 42.059 0.217 0.000 0.896 201 L HN 0.557 nan 8.230 nan 0.000 0.433 202 W N 1.463 122.768 121.300 0.008 0.000 2.381 202 W HA -0.240 4.419 4.660 -0.001 0.000 0.301 202 W C 2.532 179.055 176.519 0.007 0.000 1.205 202 W CA 1.433 58.770 57.345 -0.014 0.000 1.285 202 W CB 0.075 29.520 29.460 -0.025 0.000 1.133 202 W HN 0.139 nan 8.180 nan 0.000 0.521 203 K N 0.757 121.152 120.400 -0.008 0.000 2.032 203 K HA -0.290 4.029 4.320 -0.001 0.000 0.209 203 K C 1.707 178.219 176.600 -0.147 0.000 1.048 203 K CA 2.330 58.550 56.287 -0.112 0.000 0.927 203 K CB -0.625 31.891 32.500 0.026 0.000 0.712 203 K HN 0.026 nan 8.250 nan 0.000 0.441 204 D N -0.364 120.002 120.400 -0.057 0.000 2.123 204 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 204 D C 1.923 178.157 176.300 -0.112 0.000 0.992 204 D CA 1.651 55.625 54.000 -0.044 0.000 0.833 204 D CB -0.160 40.662 40.800 0.036 0.000 0.954 204 D HN 0.173 nan 8.370 nan 0.000 0.455 205 S N -1.135 114.462 115.700 -0.172 0.000 2.355 205 S HA -0.076 4.393 4.470 -0.001 0.000 0.222 205 S C 2.107 176.462 174.600 -0.408 0.000 1.031 205 S CA 0.838 58.891 58.200 -0.246 0.000 0.993 205 S CB -0.454 62.620 63.200 -0.210 0.000 0.859 205 S HN 0.352 nan 8.310 nan 0.000 0.453 206 L N 1.114 121.939 121.223 -0.664 0.000 2.042 206 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 206 L C 2.946 179.644 176.870 -0.287 0.000 1.076 206 L CA 1.310 55.813 54.840 -0.562 0.000 0.749 206 L CB -0.737 40.941 42.059 -0.635 0.000 0.893 206 L HN 0.429 nan 8.230 nan 0.000 0.432 207 A N 0.152 122.841 122.820 -0.218 0.000 1.902 207 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 207 A C 2.317 179.839 177.584 -0.103 0.000 1.181 207 A CA 1.851 53.812 52.037 -0.128 0.000 0.623 207 A CB -0.336 18.610 19.000 -0.090 0.000 0.818 207 A HN 0.335 nan 8.150 nan 0.000 0.443 208 K N -0.622 119.714 120.400 -0.106 0.000 2.057 208 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 208 K C 2.279 178.834 176.600 -0.075 0.000 1.050 208 K CA 1.826 58.070 56.287 -0.073 0.000 0.935 208 K CB -0.380 32.089 32.500 -0.052 0.000 0.715 208 K HN 0.730 nan 8.250 nan 0.000 0.439 209 T N -0.906 113.584 114.554 -0.106 0.000 2.857 209 T HA -0.161 4.188 4.350 -0.001 0.000 0.266 209 T C 1.680 176.338 174.700 -0.071 0.000 1.048 209 T CA 1.501 63.550 62.100 -0.084 0.000 1.139 209 T CB -0.385 68.425 68.868 -0.097 0.000 0.874 209 T HN 0.187 nan 8.240 nan 0.000 0.455 210 D N 1.376 121.724 120.400 -0.087 0.000 2.133 210 D HA -0.109 4.530 4.640 -0.001 0.000 0.192 210 D C 0.948 177.220 176.300 -0.047 0.000 1.001 210 D CA 1.156 55.117 54.000 -0.065 0.000 0.844 210 D CB -0.131 40.625 40.800 -0.073 0.000 0.944 210 D HN 0.185 nan 8.370 nan 0.000 0.447 211 K N 0.000 120.372 120.400 -0.047 0.000 2.780 211 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 211 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 211 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 211 K HN 0.000 nan 8.250 nan 0.000 0.543