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 3ag3_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.316 175.328 -0.021 0.000 0.993 3 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 4 Q N 2.415 121.903 119.800 -0.520 0.000 2.421 4 Q HA 0.255 4.595 4.340 0.000 0.000 0.255 4 Q C -0.171 175.572 176.000 -0.430 0.000 1.013 4 Q CA 0.336 55.878 55.803 -0.435 0.000 0.895 4 Q CB 0.959 29.307 28.738 -0.650 0.000 1.271 4 Q HN 0.616 nan 8.270 nan 0.000 0.460 5 T N -1.337 113.083 114.554 -0.223 0.000 3.415 5 T HA 0.269 4.619 4.350 0.000 0.000 0.282 5 T C -0.747 173.920 174.700 -0.055 0.000 1.007 5 T CA -0.463 61.564 62.100 -0.122 0.000 0.958 5 T CB -0.565 68.304 68.868 0.002 0.000 1.171 5 T HN 0.826 nan 8.240 nan 0.000 0.500 6 H N -1.510 117.557 119.070 -0.005 0.000 2.754 6 H HA 0.851 5.407 4.556 0.000 0.000 0.352 6 H C 0.813 176.099 175.328 -0.071 0.000 1.213 6 H CA -1.001 55.051 56.048 0.007 0.000 1.244 6 H CB 1.253 31.103 29.762 0.146 0.000 1.843 6 H HN 0.021 nan 8.280 nan 0.000 0.587 7 A N 0.190 122.968 122.820 -0.070 0.000 2.345 7 A HA 0.189 4.509 4.320 0.000 0.000 0.225 7 A C -0.614 176.855 177.584 -0.192 0.000 1.243 7 A CA -0.283 51.632 52.037 -0.203 0.000 0.875 7 A CB -0.852 17.966 19.000 -0.303 0.000 0.929 7 A HN 0.504 nan 8.150 nan 0.000 0.502 8 Y N -0.688 119.890 120.300 0.464 0.000 2.326 8 Y HA 0.339 4.889 4.550 0.000 0.000 0.324 8 Y C 0.790 176.907 175.900 0.361 0.000 1.291 8 Y CA -0.577 57.714 58.100 0.319 0.000 1.348 8 Y CB 0.389 38.923 38.460 0.124 0.000 1.294 8 Y HN 0.338 nan 8.280 nan 0.000 0.525 9 H N 3.164 122.429 119.070 0.324 0.000 2.556 9 H HA 0.323 4.879 4.556 0.000 0.000 0.310 9 H C -1.025 174.376 175.328 0.121 0.000 1.057 9 H CA -1.029 55.132 56.048 0.188 0.000 1.264 9 H CB 0.557 30.411 29.762 0.154 0.000 1.404 9 H HN 0.429 nan 8.280 nan 0.000 0.462 10 M N 6.062 125.735 119.600 0.122 0.000 2.084 10 M HA 0.144 4.624 4.480 0.000 0.000 0.351 10 M C -0.430 175.707 176.300 -0.273 0.000 1.240 10 M CA -0.679 54.592 55.300 -0.047 0.000 1.083 10 M CB 1.100 33.735 32.600 0.058 0.000 1.593 10 M HN 0.287 nan 8.290 nan 0.000 0.463 11 V N 4.436 124.118 119.914 -0.387 0.000 2.607 11 V HA 0.238 4.358 4.120 0.000 0.000 0.289 11 V C 0.687 176.649 176.094 -0.220 0.000 1.053 11 V CA -0.845 61.188 62.300 -0.445 0.000 0.996 11 V CB 1.062 32.645 31.823 -0.400 0.000 0.995 11 V HN 0.787 nan 8.190 nan 0.000 0.476 12 N N 3.648 122.254 118.700 -0.157 0.000 2.482 12 N HA 0.249 4.989 4.740 0.000 0.000 0.260 12 N C -2.507 172.908 175.510 -0.159 0.000 1.236 12 N CA -1.072 51.909 53.050 -0.116 0.000 0.938 12 N CB 0.389 38.831 38.487 -0.076 0.000 1.128 12 N HN 0.503 nan 8.380 nan 0.000 0.448 13 P HA -0.017 nan 4.420 nan 0.000 0.264 13 P C -0.980 176.165 177.300 -0.258 0.000 1.183 13 P CA 0.344 63.334 63.100 -0.184 0.000 0.763 13 P CB 0.684 32.297 31.700 -0.145 0.000 0.807 14 S N 2.487 117.985 115.700 -0.337 0.000 2.541 14 S HA 0.545 5.015 4.470 0.000 0.000 0.280 14 S C -2.032 172.210 174.600 -0.595 0.000 1.112 14 S CA -1.349 56.534 58.200 -0.529 0.000 0.925 14 S CB 1.163 64.025 63.200 -0.564 0.000 1.067 14 S HN 0.266 nan 8.310 nan 0.000 0.479 15 P HA 0.184 nan 4.420 nan 0.000 0.245 15 P C 0.608 177.623 177.300 -0.476 0.000 1.206 15 P CA 0.185 62.882 63.100 -0.671 0.000 0.781 15 P CB -0.059 31.141 31.700 -0.833 0.000 0.994 16 W N 0.829 121.960 121.300 -0.282 0.000 2.436 16 W HA 0.030 4.690 4.660 0.000 0.000 0.284 16 W C -0.670 175.749 176.519 -0.166 0.000 1.225 16 W CA -0.091 57.106 57.345 -0.246 0.000 1.271 16 W CB -2.134 27.120 29.460 -0.342 0.000 1.114 16 W HN 0.118 nan 8.180 nan 0.000 0.559 17 P HA -0.242 nan 4.420 nan 0.000 0.214 17 P C 1.803 179.166 177.300 0.105 0.000 1.163 17 P CA 1.418 64.556 63.100 0.064 0.000 0.889 17 P CB -0.250 31.407 31.700 -0.072 0.000 0.790 18 L N -0.390 120.839 121.223 0.011 0.000 2.046 18 L HA -0.140 4.200 4.340 0.000 0.000 0.208 18 L C 2.210 179.125 176.870 0.075 0.000 1.077 18 L CA 2.664 57.518 54.840 0.023 0.000 0.747 18 L CB -1.841 40.200 42.059 -0.030 0.000 0.896 18 L HN 0.070 nan 8.230 nan 0.000 0.432 19 T N -3.820 110.808 114.554 0.123 0.000 2.821 19 T HA -0.055 4.295 4.350 0.000 0.000 0.267 19 T C 1.958 176.749 174.700 0.151 0.000 1.046 19 T CA 0.861 63.058 62.100 0.162 0.000 1.139 19 T CB -1.367 67.669 68.868 0.280 0.000 0.871 19 T HN 0.392 nan 8.240 nan 0.000 0.454 20 G N 1.116 110.035 108.800 0.198 0.000 2.408 20 G HA2 0.124 4.084 3.960 0.000 0.000 0.217 20 G HA3 0.124 4.084 3.960 0.000 0.000 0.217 20 G C 1.888 176.849 174.900 0.102 0.000 1.150 20 G CA 0.698 45.890 45.100 0.152 0.000 0.776 20 G HN 0.732 nan 8.290 nan 0.000 0.542 21 A N 0.493 123.377 122.820 0.107 0.000 1.930 21 A HA 0.182 4.502 4.320 0.000 0.000 0.217 21 A C 2.393 180.012 177.584 0.059 0.000 1.175 21 A CA 1.019 53.101 52.037 0.075 0.000 0.627 21 A CB -0.315 18.725 19.000 0.066 0.000 0.815 21 A HN 0.342 nan 8.150 nan 0.000 0.443 22 L N 0.201 121.459 121.223 0.059 0.000 2.156 22 L HA -0.129 4.211 4.340 0.000 0.000 0.208 22 L C 2.976 179.872 176.870 0.043 0.000 1.095 22 L CA 1.360 56.227 54.840 0.046 0.000 0.770 22 L CB -0.495 41.590 42.059 0.043 0.000 0.914 22 L HN 0.603 nan 8.230 nan 0.000 0.439 23 S N 0.571 116.300 115.700 0.048 0.000 2.383 23 S HA -0.200 4.270 4.470 0.000 0.000 0.229 23 S C 2.120 176.738 174.600 0.030 0.000 1.030 23 S CA 1.089 59.310 58.200 0.035 0.000 1.002 23 S CB -0.236 62.983 63.200 0.031 0.000 0.829 23 S HN 0.356 nan 8.310 nan 0.000 0.467 24 A N 1.467 124.309 122.820 0.037 0.000 1.929 24 A HA 0.204 4.524 4.320 0.000 0.000 0.216 24 A C 2.206 179.816 177.584 0.043 0.000 1.176 24 A CA 1.278 53.338 52.037 0.039 0.000 0.628 24 A CB -0.856 18.170 19.000 0.043 0.000 0.816 24 A HN 0.594 nan 8.150 nan 0.000 0.444 25 L N 0.066 121.314 121.223 0.042 0.000 2.042 25 L HA -0.138 4.202 4.340 0.000 0.000 0.210 25 L C 2.184 179.077 176.870 0.038 0.000 1.076 25 L CA 1.778 56.642 54.840 0.041 0.000 0.749 25 L CB -0.456 41.625 42.059 0.037 0.000 0.893 25 L HN 0.404 nan 8.230 nan 0.000 0.432 26 L N -1.598 119.644 121.223 0.031 0.000 2.093 26 L HA -0.184 4.156 4.340 0.000 0.000 0.208 26 L C 2.566 179.448 176.870 0.019 0.000 1.085 26 L CA 1.444 56.298 54.840 0.024 0.000 0.755 26 L CB -0.531 41.537 42.059 0.016 0.000 0.904 26 L HN 0.331 nan 8.230 nan 0.000 0.435 27 M N -0.395 119.216 119.600 0.018 0.000 2.175 27 M HA -0.135 4.345 4.480 0.000 0.000 0.264 27 M C 2.397 178.711 176.300 0.024 0.000 1.063 27 M CA 2.171 57.477 55.300 0.009 0.000 1.119 27 M CB -0.514 32.094 32.600 0.014 0.000 1.377 27 M HN 0.445 nan 8.290 nan 0.000 0.415 28 T N -2.931 111.651 114.554 0.047 0.000 2.852 28 T HA 0.025 4.375 4.350 0.000 0.000 0.256 28 T C 1.932 176.680 174.700 0.079 0.000 1.038 28 T CA 1.275 63.417 62.100 0.069 0.000 1.141 28 T CB -0.498 68.420 68.868 0.083 0.000 0.869 28 T HN 0.169 nan 8.240 nan 0.000 0.439 29 S N 1.564 117.307 115.700 0.073 0.000 2.380 29 S HA -0.062 4.408 4.470 0.000 0.000 0.229 29 S C 2.299 176.954 174.600 0.091 0.000 1.043 29 S CA 1.557 59.806 58.200 0.082 0.000 1.038 29 S CB -1.093 62.139 63.200 0.054 0.000 0.872 29 S HN 0.797 nan 8.310 nan 0.000 0.456 30 G N 0.560 109.394 108.800 0.057 0.000 2.408 30 G HA2 0.010 3.970 3.960 0.000 0.000 0.215 30 G HA3 0.010 3.970 3.960 0.000 0.000 0.215 30 G C 1.331 176.259 174.900 0.047 0.000 1.156 30 G CA 0.164 45.293 45.100 0.049 0.000 0.793 30 G HN 0.428 nan 8.290 nan 0.000 0.535 31 L N 0.700 121.917 121.223 -0.009 0.000 2.083 31 L HA -0.084 4.256 4.340 0.000 0.000 0.209 31 L C 3.139 179.929 176.870 -0.134 0.000 1.083 31 L CA 1.425 56.177 54.840 -0.146 0.000 0.752 31 L CB -0.585 41.349 42.059 -0.209 0.000 0.899 31 L HN 0.157 nan 8.230 nan 0.000 0.433 32 T N -0.707 113.909 114.554 0.104 0.000 2.746 32 T HA -0.241 4.109 4.350 0.000 0.000 0.267 32 T C 1.823 176.770 174.700 0.412 0.000 1.039 32 T CA 1.429 63.720 62.100 0.318 0.000 1.142 32 T CB -0.156 68.901 68.868 0.315 0.000 0.866 32 T HN 0.115 nan 8.240 nan 0.000 0.444 33 M N -0.165 119.643 119.600 0.346 0.000 2.175 33 M HA 0.049 4.529 4.480 0.000 0.000 0.264 33 M C 1.753 178.282 176.300 0.382 0.000 1.063 33 M CA 1.169 56.728 55.300 0.432 0.000 1.119 33 M CB -0.535 32.220 32.600 0.259 0.000 1.377 33 M HN 0.464 nan 8.290 nan 0.000 0.415 34 W N -0.280 121.043 121.300 0.039 0.000 2.379 34 W HA -0.155 4.505 4.660 0.000 0.000 0.307 34 W C 1.561 178.109 176.519 0.048 0.000 1.200 34 W CA 1.397 58.735 57.345 -0.012 0.000 1.297 34 W CB -0.654 28.718 29.460 -0.146 0.000 1.140 34 W HN 0.191 nan 8.180 nan 0.000 0.507 35 F N -0.927 118.958 119.950 -0.108 0.000 2.325 35 F HA -0.083 4.444 4.527 0.000 0.000 0.299 35 F C 2.323 177.731 175.800 -0.654 0.000 1.090 35 F CA 1.487 59.178 58.000 -0.514 0.000 1.392 35 F CB -1.095 37.607 39.000 -0.496 0.000 1.053 35 F HN 0.069 nan 8.300 nan 0.000 0.521 36 H N -3.869 115.175 119.070 -0.044 0.000 2.986 36 H HA 0.202 4.758 4.556 0.000 0.000 0.267 36 H C 0.308 175.224 175.328 -0.686 0.000 1.072 36 H CA 0.345 56.127 56.048 -0.444 0.000 1.202 36 H CB 0.532 29.802 29.762 -0.819 0.000 1.535 36 H HN 0.135 nan 8.280 nan 0.000 0.522 37 F N 0.317 120.370 119.950 0.172 0.000 2.837 37 F HA 0.169 4.696 4.527 0.000 0.000 0.328 37 F C 0.691 176.557 175.800 0.111 0.000 1.173 37 F CA -0.857 57.222 58.000 0.131 0.000 1.160 37 F CB 0.088 39.166 39.000 0.132 0.000 1.115 37 F HN -0.138 nan 8.300 nan 0.000 0.512 38 N N 1.472 120.280 118.700 0.180 0.000 2.708 38 N HA -0.255 4.485 4.740 0.000 0.000 0.251 38 N C -0.499 175.143 175.510 0.220 0.000 1.017 38 N CA 1.016 54.159 53.050 0.156 0.000 0.742 38 N CB -0.631 37.920 38.487 0.108 0.000 0.943 38 N HN 0.281 nan 8.380 nan 0.000 0.539 39 S N -0.670 115.202 115.700 0.287 0.000 2.536 39 S HA 0.565 5.035 4.470 0.000 0.000 0.271 39 S C 0.493 175.232 174.600 0.232 0.000 1.134 39 S CA -0.753 57.589 58.200 0.237 0.000 0.897 39 S CB 1.053 64.363 63.200 0.184 0.000 1.094 39 S HN 0.205 nan 8.310 nan 0.000 0.473 40 M N 2.626 122.298 119.600 0.119 0.000 2.371 40 M HA 0.085 4.565 4.480 0.000 0.000 0.246 40 M C 1.307 177.587 176.300 -0.033 0.000 1.103 40 M CA 0.102 55.389 55.300 -0.020 0.000 1.010 40 M CB -0.290 32.234 32.600 -0.127 0.000 1.457 40 M HN 0.707 nan 8.290 nan 0.000 0.486 41 T N 1.665 116.228 114.554 0.014 0.000 2.622 41 T HA -0.141 4.209 4.350 0.000 0.000 0.266 41 T C 1.827 176.524 174.700 -0.006 0.000 1.047 41 T CA 1.261 63.363 62.100 0.003 0.000 1.159 41 T CB -0.247 68.633 68.868 0.021 0.000 0.863 41 T HN 0.341 nan 8.240 nan 0.000 0.422 42 L N 0.314 121.543 121.223 0.010 0.000 2.042 42 L HA -0.099 4.241 4.340 0.000 0.000 0.210 42 L C 2.489 179.350 176.870 -0.014 0.000 1.076 42 L CA 0.897 55.741 54.840 0.006 0.000 0.749 42 L CB -0.451 41.623 42.059 0.025 0.000 0.893 42 L HN 0.230 nan 8.230 nan 0.000 0.432 43 L N -0.638 120.564 121.223 -0.035 0.000 2.017 43 L HA -0.249 4.091 4.340 0.000 0.000 0.208 43 L C 2.501 179.317 176.870 -0.090 0.000 1.073 43 L CA 1.851 56.642 54.840 -0.081 0.000 0.745 43 L CB -0.432 41.528 42.059 -0.166 0.000 0.894 43 L HN 0.173 nan 8.230 nan 0.000 0.432 44 M N -0.830 118.714 119.600 -0.093 0.000 2.108 44 M HA -0.214 4.266 4.480 0.000 0.000 0.261 44 M C 2.426 178.696 176.300 -0.050 0.000 1.066 44 M CA 1.796 57.048 55.300 -0.079 0.000 1.107 44 M CB -1.085 31.472 32.600 -0.071 0.000 1.356 44 M HN 0.325 nan 8.290 nan 0.000 0.406 45 I N -0.409 120.140 120.570 -0.034 0.000 2.252 45 I HA -0.166 4.004 4.170 0.000 0.000 0.245 45 I C 2.588 178.696 176.117 -0.016 0.000 1.102 45 I CA 1.255 62.544 61.300 -0.019 0.000 1.385 45 I CB -0.909 37.086 38.000 -0.009 0.000 1.064 45 I HN 0.318 nan 8.210 nan 0.000 0.414 46 G N 1.032 109.821 108.800 -0.018 0.000 2.418 46 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 46 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 46 G C 1.722 176.612 174.900 -0.017 0.000 1.158 46 G CA 0.410 45.504 45.100 -0.010 0.000 0.771 46 G HN 0.244 nan 8.290 nan 0.000 0.545 47 L N 0.372 121.576 121.223 -0.033 0.000 2.093 47 L HA -0.050 4.290 4.340 0.000 0.000 0.208 47 L C 3.179 180.031 176.870 -0.030 0.000 1.085 47 L CA 1.387 56.207 54.840 -0.035 0.000 0.755 47 L CB -0.598 41.429 42.059 -0.054 0.000 0.904 47 L HN 0.169 nan 8.230 nan 0.000 0.435 48 T N -1.120 113.415 114.554 -0.032 0.000 2.708 48 T HA -0.177 4.173 4.350 0.000 0.000 0.266 48 T C 1.937 176.622 174.700 -0.024 0.000 1.037 48 T CA 1.972 64.054 62.100 -0.030 0.000 1.146 48 T CB -0.378 68.473 68.868 -0.029 0.000 0.865 48 T HN 0.549 nan 8.240 nan 0.000 0.435 49 T N 0.633 115.180 114.554 -0.011 0.000 2.867 49 T HA -0.103 4.247 4.350 0.000 0.000 0.268 49 T C 1.858 176.554 174.700 -0.006 0.000 1.057 49 T CA 1.466 63.568 62.100 0.002 0.000 1.136 49 T CB -0.578 68.304 68.868 0.023 0.000 0.874 49 T HN 0.328 nan 8.240 nan 0.000 0.466 50 N N 0.824 119.516 118.700 -0.013 0.000 2.084 50 N HA -0.098 4.642 4.740 0.000 0.000 0.190 50 N C 1.979 177.457 175.510 -0.052 0.000 1.030 50 N CA 1.563 54.595 53.050 -0.030 0.000 0.849 50 N CB -0.314 38.159 38.487 -0.023 0.000 1.012 50 N HN 0.203 nan 8.380 nan 0.000 0.423 51 M N 0.205 119.784 119.600 -0.036 0.000 2.086 51 M HA -0.075 4.405 4.480 0.000 0.000 0.261 51 M C 2.142 178.422 176.300 -0.032 0.000 1.067 51 M CA 1.140 56.425 55.300 -0.026 0.000 1.116 51 M CB -1.405 31.183 32.600 -0.021 0.000 1.348 51 M HN 0.227 nan 8.290 nan 0.000 0.407 52 L N -0.398 120.795 121.223 -0.050 0.000 2.013 52 L HA -0.272 4.068 4.340 0.000 0.000 0.212 52 L C 2.508 179.273 176.870 -0.174 0.000 1.073 52 L CA 1.601 56.395 54.840 -0.075 0.000 0.753 52 L CB -1.184 40.840 42.059 -0.059 0.000 0.890 52 L HN 0.340 nan 8.230 nan 0.000 0.432 53 T N -0.535 113.931 114.554 -0.147 0.000 2.674 53 T HA -0.212 4.138 4.350 0.000 0.000 0.265 53 T C 1.912 176.436 174.700 -0.294 0.000 1.039 53 T CA 1.576 63.568 62.100 -0.179 0.000 1.150 53 T CB -0.195 68.679 68.868 0.010 0.000 0.864 53 T HN 0.232 nan 8.240 nan 0.000 0.427 54 M N -0.319 119.094 119.600 -0.312 0.000 2.159 54 M HA -0.062 4.418 4.480 0.000 0.000 0.263 54 M C 2.221 178.318 176.300 -0.338 0.000 1.063 54 M CA 1.582 56.511 55.300 -0.618 0.000 1.110 54 M CB -0.480 31.846 32.600 -0.455 0.000 1.374 54 M HN 0.285 nan 8.290 nan 0.000 0.411 55 Y N 1.448 121.621 120.300 -0.212 0.000 2.097 55 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 55 Y C 2.326 178.118 175.900 -0.180 0.000 1.152 55 Y CA 1.996 60.033 58.100 -0.105 0.000 1.136 55 Y CB -0.324 38.072 38.460 -0.108 0.000 0.975 55 Y HN 0.227 nan 8.280 nan 0.000 0.498 56 Q N -1.222 118.296 119.800 -0.470 0.000 2.172 56 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 56 Q C 2.055 177.665 176.000 -0.650 0.000 0.964 56 Q CA 1.200 56.574 55.803 -0.716 0.000 0.855 56 Q CB -0.502 27.418 28.738 -1.363 0.000 0.918 56 Q HN 0.651 nan 8.270 nan 0.000 0.444 57 W N 0.139 120.926 121.300 -0.855 0.000 2.378 57 W HA -0.181 4.479 4.660 0.000 0.000 0.313 57 W C 1.189 177.557 176.519 -0.252 0.000 1.197 57 W CA 1.020 58.079 57.345 -0.477 0.000 1.304 57 W CB -0.446 28.667 29.460 -0.578 0.000 1.148 57 W HN 0.284 nan 8.180 nan 0.000 0.494 58 W N 0.919 122.265 121.300 0.076 0.000 2.467 58 W HA -0.046 4.614 4.660 0.000 0.000 0.275 58 W C 2.490 178.957 176.519 -0.085 0.000 1.239 58 W CA 1.139 58.476 57.345 -0.013 0.000 1.266 58 W CB -1.270 28.102 29.460 -0.146 0.000 1.112 58 W HN 0.031 nan 8.180 nan 0.000 0.576 59 R N 0.952 121.422 120.500 -0.049 0.000 2.103 59 R HA -0.191 4.149 4.340 0.000 0.000 0.242 59 R C 1.413 177.719 176.300 0.010 0.000 1.142 59 R CA 2.253 58.275 56.100 -0.130 0.000 0.960 59 R CB -0.402 29.674 30.300 -0.374 0.000 0.858 59 R HN -0.042 nan 8.270 nan 0.000 0.439 60 D N -0.207 120.242 120.400 0.082 0.000 2.149 60 D HA -0.085 4.555 4.640 0.000 0.000 0.201 60 D C 1.940 178.338 176.300 0.164 0.000 0.972 60 D CA 0.894 54.984 54.000 0.149 0.000 0.835 60 D CB -0.038 40.889 40.800 0.212 0.000 0.966 60 D HN 0.089 nan 8.370 nan 0.000 0.476 61 V N 0.941 121.000 119.914 0.241 0.000 2.407 61 V HA -0.186 3.934 4.120 0.000 0.000 0.248 61 V C 2.391 178.518 176.094 0.055 0.000 1.055 61 V CA 1.039 63.499 62.300 0.267 0.000 1.049 61 V CB -0.260 31.821 31.823 0.431 0.000 0.662 61 V HN 0.186 nan 8.190 nan 0.000 0.455 62 I N -0.580 119.977 120.570 -0.022 0.000 2.286 62 I HA -0.190 3.980 4.170 0.000 0.000 0.245 62 I C 2.712 178.540 176.117 -0.482 0.000 1.104 62 I CA 1.315 62.462 61.300 -0.256 0.000 1.397 62 I CB -0.353 37.515 38.000 -0.220 0.000 1.072 62 I HN 0.182 nan 8.210 nan 0.000 0.417 63 R N 0.778 121.130 120.500 -0.247 0.000 2.091 63 R HA -0.212 4.128 4.340 0.000 0.000 0.238 63 R C 2.106 178.381 176.300 -0.041 0.000 1.136 63 R CA 1.667 57.723 56.100 -0.074 0.000 0.959 63 R CB -0.347 30.049 30.300 0.159 0.000 0.856 63 R HN 0.423 nan 8.270 nan 0.000 0.437 64 E N -0.176 120.028 120.200 0.007 0.000 2.204 64 E HA -0.144 4.206 4.350 0.000 0.000 0.195 64 E C 1.899 178.434 176.600 -0.108 0.000 0.990 64 E CA 1.558 58.007 56.400 0.082 0.000 0.821 64 E CB 0.166 29.984 29.700 0.197 0.000 0.750 64 E HN 0.401 nan 8.360 nan 0.000 0.477 65 S N -0.708 114.754 115.700 -0.397 0.000 2.559 65 S HA 0.013 4.483 4.470 0.000 0.000 0.212 65 S C 2.150 176.496 174.600 -0.423 0.000 0.994 65 S CA 0.488 58.323 58.200 -0.609 0.000 0.903 65 S CB -0.390 62.091 63.200 -1.197 0.000 0.861 65 S HN -0.007 nan 8.310 nan 0.000 0.601 66 T N 1.830 116.066 114.554 -0.529 0.000 2.788 66 T HA 0.112 4.462 4.350 0.000 0.000 0.268 66 T C 1.232 175.782 174.700 -0.249 0.000 1.044 66 T CA 1.523 63.311 62.100 -0.521 0.000 1.139 66 T CB -0.507 67.807 68.868 -0.924 0.000 0.867 66 T HN 0.473 nan 8.240 nan 0.000 0.454 67 F N 0.205 120.036 119.950 -0.198 0.000 2.505 67 F HA 0.218 4.745 4.527 0.000 0.000 0.289 67 F C 2.566 178.300 175.800 -0.109 0.000 1.101 67 F CA -0.072 57.844 58.000 -0.140 0.000 1.446 67 F CB 0.198 39.132 39.000 -0.111 0.000 1.123 67 F HN 0.034 nan 8.300 nan 0.000 0.564 68 Q N -0.211 119.606 119.800 0.028 0.000 2.246 68 Q HA 0.225 4.565 4.340 0.000 0.000 0.222 68 Q C 1.211 177.053 176.000 -0.264 0.000 0.851 68 Q CA 0.459 56.232 55.803 -0.051 0.000 0.945 68 Q CB 1.456 30.250 28.738 0.093 0.000 1.122 68 Q HN 0.436 nan 8.270 nan 0.000 0.508 69 G N 1.039 109.711 108.800 -0.214 0.000 2.137 69 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 69 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 69 G C 0.340 175.099 174.900 -0.235 0.000 1.002 69 G CA 0.269 45.248 45.100 -0.203 0.000 0.702 69 G HN 0.437 nan 8.290 nan 0.000 0.515 70 H N -0.212 118.797 119.070 -0.101 0.000 2.551 70 H HA 0.070 4.626 4.556 0.000 0.000 0.266 70 H C 0.694 176.069 175.328 0.079 0.000 0.977 70 H CA 0.509 56.484 56.048 -0.121 0.000 1.163 70 H CB 0.285 29.691 29.762 -0.594 0.000 1.381 70 H HN 0.672 nan 8.280 nan 0.000 0.581 71 H N 2.311 121.403 119.070 0.036 0.000 2.982 71 H HA 0.073 4.629 4.556 0.000 0.000 0.261 71 H C 0.595 176.010 175.328 0.145 0.000 1.603 71 H CA -0.443 55.685 56.048 0.132 0.000 1.398 71 H CB 0.353 30.256 29.762 0.235 0.000 1.693 71 H HN 0.236 nan 8.280 nan 0.000 0.535 72 T N 0.081 114.718 114.554 0.138 0.000 2.701 72 T HA 0.008 4.358 4.350 0.000 0.000 0.303 72 T C -1.505 173.192 174.700 -0.004 0.000 1.030 72 T CA -1.612 60.518 62.100 0.050 0.000 1.010 72 T CB 0.921 69.775 68.868 -0.023 0.000 1.007 72 T HN 0.180 nan 8.240 nan 0.000 0.532 73 P HA 0.002 nan 4.420 nan 0.000 0.218 73 P C 1.587 178.844 177.300 -0.072 0.000 1.148 73 P CA 1.336 64.385 63.100 -0.084 0.000 0.822 73 P CB -0.317 31.343 31.700 -0.066 0.000 0.784 74 A N -0.753 122.018 122.820 -0.082 0.000 1.930 74 A HA -0.129 4.191 4.320 0.000 0.000 0.217 74 A C 2.295 179.905 177.584 0.043 0.000 1.175 74 A CA 1.530 53.543 52.037 -0.041 0.000 0.627 74 A CB -1.601 17.234 19.000 -0.275 0.000 0.815 74 A HN 0.016 nan 8.150 nan 0.000 0.443 75 V N -0.177 119.738 119.914 0.002 0.000 2.343 75 V HA -0.295 3.825 4.120 0.000 0.000 0.247 75 V C 2.674 178.697 176.094 -0.119 0.000 1.051 75 V CA 2.261 64.569 62.300 0.014 0.000 1.036 75 V CB -0.731 31.088 31.823 -0.006 0.000 0.654 75 V HN 0.688 nan 8.190 nan 0.000 0.451 76 Q N -0.512 119.197 119.800 -0.151 0.000 2.119 76 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 76 Q C 2.470 178.268 176.000 -0.337 0.000 0.972 76 Q CA 1.317 56.956 55.803 -0.272 0.000 0.847 76 Q CB -0.051 28.539 28.738 -0.246 0.000 0.903 76 Q HN 0.447 nan 8.270 nan 0.000 0.433 77 K N -0.498 119.789 120.400 -0.189 0.000 2.097 77 K HA -0.110 4.210 4.320 0.000 0.000 0.205 77 K C 1.912 178.426 176.600 -0.143 0.000 1.050 77 K CA 1.226 57.398 56.287 -0.192 0.000 0.938 77 K CB -0.293 32.173 32.500 -0.056 0.000 0.718 77 K HN 0.324 nan 8.250 nan 0.000 0.442 78 G N 1.335 110.154 108.800 0.032 0.000 2.418 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 78 G C 1.600 176.532 174.900 0.054 0.000 1.158 78 G CA 0.466 45.663 45.100 0.161 0.000 0.771 78 G HN 0.201 nan 8.290 nan 0.000 0.545 79 L N -0.228 120.915 121.223 -0.134 0.000 2.127 79 L HA -0.067 4.273 4.340 0.000 0.000 0.211 79 L C 3.140 179.854 176.870 -0.260 0.000 1.089 79 L CA 0.933 55.656 54.840 -0.194 0.000 0.757 79 L CB -0.294 41.553 42.059 -0.353 0.000 0.899 79 L HN 0.156 nan 8.230 nan 0.000 0.434 80 R N -1.112 119.104 120.500 -0.473 0.000 2.066 80 R HA -0.162 4.178 4.340 0.000 0.000 0.232 80 R C 2.357 178.783 176.300 0.210 0.000 1.131 80 R CA 1.597 57.668 56.100 -0.048 0.000 0.955 80 R CB -0.530 29.698 30.300 -0.120 0.000 0.851 80 R HN 0.224 nan 8.270 nan 0.000 0.432 81 Y N 0.199 120.583 120.300 0.140 0.000 2.128 81 Y HA -0.163 4.387 4.550 0.000 0.000 0.284 81 Y C 2.633 178.638 175.900 0.175 0.000 1.154 81 Y CA 1.538 59.721 58.100 0.138 0.000 1.149 81 Y CB -1.072 37.434 38.460 0.078 0.000 0.976 81 Y HN 0.196 nan 8.280 nan 0.000 0.505 82 G N -0.824 108.176 108.800 0.333 0.000 2.422 82 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 82 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 82 G C 1.674 176.789 174.900 0.358 0.000 1.146 82 G CA 1.169 46.441 45.100 0.288 0.000 0.769 82 G HN 0.341 nan 8.290 nan 0.000 0.547 83 M N 0.258 120.131 119.600 0.455 0.000 2.200 83 M HA 0.229 4.709 4.480 0.000 0.000 0.265 83 M C 2.274 178.895 176.300 0.535 0.000 1.066 83 M CA 1.051 56.688 55.300 0.563 0.000 1.127 83 M CB -0.282 32.764 32.600 0.743 0.000 1.379 83 M HN 0.209 nan 8.290 nan 0.000 0.420 84 I N -0.490 120.349 120.570 0.449 0.000 2.179 84 I HA -0.331 3.839 4.170 0.000 0.000 0.242 84 I C 2.082 178.310 176.117 0.184 0.000 1.088 84 I CA 1.257 62.693 61.300 0.226 0.000 1.357 84 I CB -0.491 37.577 38.000 0.114 0.000 1.051 84 I HN 0.294 nan 8.210 nan 0.000 0.409 85 L N -0.465 120.893 121.223 0.224 0.000 2.042 85 L HA -0.258 4.082 4.340 0.000 0.000 0.210 85 L C 2.561 179.532 176.870 0.169 0.000 1.076 85 L CA 1.425 56.369 54.840 0.172 0.000 0.749 85 L CB -0.677 41.490 42.059 0.180 0.000 0.893 85 L HN 0.226 nan 8.230 nan 0.000 0.432 86 F N 0.710 120.730 119.950 0.117 0.000 2.146 86 F HA -0.169 4.358 4.527 0.000 0.000 0.298 86 F C 2.257 178.084 175.800 0.046 0.000 1.096 86 F CA 1.263 59.321 58.000 0.097 0.000 1.275 86 F CB -0.218 38.864 39.000 0.136 0.000 1.008 86 F HN -0.112 nan 8.300 nan 0.000 0.480 87 I N -0.070 120.459 120.570 -0.068 0.000 2.286 87 I HA -0.319 3.851 4.170 0.000 0.000 0.248 87 I C 2.402 178.298 176.117 -0.369 0.000 1.115 87 I CA 1.305 62.379 61.300 -0.377 0.000 1.392 87 I CB -0.445 37.472 38.000 -0.139 0.000 1.065 87 I HN 0.160 nan 8.210 nan 0.000 0.418 88 I N 0.461 120.939 120.570 -0.154 0.000 2.179 88 I HA -0.318 3.852 4.170 0.000 0.000 0.242 88 I C 2.809 178.869 176.117 -0.095 0.000 1.088 88 I CA 1.781 63.029 61.300 -0.086 0.000 1.357 88 I CB -0.313 37.674 38.000 -0.022 0.000 1.051 88 I HN 0.329 nan 8.210 nan 0.000 0.409 89 S N 0.368 115.992 115.700 -0.126 0.000 2.383 89 S HA -0.211 4.259 4.470 0.000 0.000 0.229 89 S C 1.826 176.365 174.600 -0.101 0.000 1.030 89 S CA 1.150 59.290 58.200 -0.100 0.000 1.002 89 S CB -0.443 62.703 63.200 -0.089 0.000 0.829 89 S HN 0.432 nan 8.310 nan 0.000 0.467 90 E N 0.964 121.004 120.200 -0.266 0.000 2.106 90 E HA -0.047 4.303 4.350 0.000 0.000 0.192 90 E C 2.351 179.119 176.600 0.280 0.000 0.984 90 E CA 1.148 57.493 56.400 -0.091 0.000 0.806 90 E CB -0.536 28.892 29.700 -0.453 0.000 0.750 90 E HN 0.475 nan 8.360 nan 0.000 0.458 91 V N 2.060 122.065 119.914 0.152 0.000 2.255 91 V HA -0.263 3.857 4.120 0.000 0.000 0.247 91 V C 2.489 178.726 176.094 0.239 0.000 1.051 91 V CA 1.364 63.834 62.300 0.283 0.000 1.018 91 V CB -0.468 31.417 31.823 0.103 0.000 0.641 91 V HN 0.269 nan 8.190 nan 0.000 0.445 92 L N -1.245 120.063 121.223 0.142 0.000 2.083 92 L HA -0.171 4.169 4.340 0.000 0.000 0.209 92 L C 2.337 179.316 176.870 0.182 0.000 1.083 92 L CA 2.101 57.017 54.840 0.126 0.000 0.752 92 L CB -1.276 40.831 42.059 0.079 0.000 0.899 92 L HN 0.394 nan 8.230 nan 0.000 0.433 93 F N 0.682 120.645 119.950 0.021 0.000 2.043 93 F HA -0.299 4.228 4.527 0.000 0.000 0.297 93 F C 2.431 178.238 175.800 0.012 0.000 1.121 93 F CA 1.654 59.617 58.000 -0.062 0.000 1.199 93 F CB -0.769 38.157 39.000 -0.124 0.000 0.968 93 F HN -0.051 nan 8.300 nan 0.000 0.478 94 F N 0.159 120.266 119.950 0.260 0.000 2.161 94 F HA -0.231 4.296 4.527 0.000 0.000 0.300 94 F C 2.518 178.543 175.800 0.374 0.000 1.089 94 F CA 1.854 60.050 58.000 0.327 0.000 1.282 94 F CB -1.225 37.997 39.000 0.371 0.000 1.010 94 F HN -0.098 nan 8.300 nan 0.000 0.485 95 T N -0.551 114.231 114.554 0.380 0.000 2.759 95 T HA -0.184 4.166 4.350 0.000 0.000 0.269 95 T C 2.319 177.191 174.700 0.287 0.000 1.042 95 T CA 1.337 63.618 62.100 0.301 0.000 1.140 95 T CB -0.970 67.983 68.868 0.140 0.000 0.864 95 T HN 0.487 nan 8.240 nan 0.000 0.455 96 G N 0.463 109.286 108.800 0.039 0.000 2.440 96 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 96 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 96 G C 1.184 175.926 174.900 -0.263 0.000 1.154 96 G CA 0.485 45.472 45.100 -0.189 0.000 0.767 96 G HN 0.473 nan 8.290 nan 0.000 0.552 97 F N -0.374 119.554 119.950 -0.037 0.000 2.259 97 F HA 0.244 4.771 4.527 0.000 0.000 0.298 97 F C 2.202 178.014 175.800 0.020 0.000 1.088 97 F CA 0.230 58.190 58.000 -0.066 0.000 1.358 97 F CB -0.418 38.470 39.000 -0.186 0.000 1.040 97 F HN 0.050 nan 8.300 nan 0.000 0.505 98 F N -1.586 118.563 119.950 0.331 0.000 2.325 98 F HA -0.177 4.350 4.527 0.000 0.000 0.299 98 F C 2.210 178.277 175.800 0.445 0.000 1.090 98 F CA 0.786 58.996 58.000 0.350 0.000 1.392 98 F CB -0.614 38.565 39.000 0.299 0.000 1.053 98 F HN 0.064 nan 8.300 nan 0.000 0.521 99 W N 1.187 122.669 121.300 0.303 0.000 2.381 99 W HA -0.105 4.555 4.660 0.000 0.000 0.301 99 W C 2.318 178.921 176.519 0.140 0.000 1.205 99 W CA 1.758 59.219 57.345 0.195 0.000 1.285 99 W CB -0.987 28.510 29.460 0.062 0.000 1.133 99 W HN -0.009 nan 8.180 nan 0.000 0.521 100 A N 0.257 123.251 122.820 0.289 0.000 1.883 100 A HA -0.248 4.072 4.320 0.000 0.000 0.217 100 A C 2.034 179.717 177.584 0.165 0.000 1.186 100 A CA 1.839 53.952 52.037 0.127 0.000 0.624 100 A CB -1.617 17.423 19.000 0.066 0.000 0.822 100 A HN 0.336 nan 8.150 nan 0.000 0.444 101 F N -0.639 119.326 119.950 0.026 0.000 2.102 101 F HA -0.177 4.350 4.527 0.000 0.000 0.298 101 F C 2.119 177.772 175.800 -0.245 0.000 1.105 101 F CA 1.661 59.560 58.000 -0.168 0.000 1.239 101 F CB -0.672 38.132 39.000 -0.326 0.000 0.991 101 F HN 0.309 nan 8.300 nan 0.000 0.474 102 Y N -0.827 119.349 120.300 -0.207 0.000 2.224 102 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 102 Y C 2.712 178.466 175.900 -0.242 0.000 1.146 102 Y CA 1.920 59.811 58.100 -0.348 0.000 1.182 102 Y CB -0.906 37.462 38.460 -0.153 0.000 0.983 102 Y HN 0.275 nan 8.280 nan 0.000 0.524 103 H N -0.832 118.264 119.070 0.043 0.000 2.352 103 H HA -0.146 4.410 4.556 0.000 0.000 0.299 103 H C 2.203 177.474 175.328 -0.095 0.000 1.097 103 H CA 2.025 58.106 56.048 0.056 0.000 1.311 103 H CB 0.005 29.854 29.762 0.145 0.000 1.377 103 H HN 0.106 nan 8.280 nan 0.000 0.504 104 S N -0.957 114.694 115.700 -0.082 0.000 2.395 104 S HA -0.105 4.365 4.470 0.000 0.000 0.225 104 S C 2.231 176.542 174.600 -0.482 0.000 1.027 104 S CA 0.877 58.995 58.200 -0.136 0.000 0.965 104 S CB -0.053 63.092 63.200 -0.091 0.000 0.812 104 S HN 0.687 nan 8.310 nan 0.000 0.482 105 S N 1.363 116.462 115.700 -1.001 0.000 2.458 105 S HA 0.219 4.689 4.470 0.000 0.000 0.223 105 S C 1.683 175.938 174.600 -0.575 0.000 1.019 105 S CA 0.150 57.437 58.200 -1.521 0.000 0.937 105 S CB -0.477 61.297 63.200 -2.377 0.000 0.788 105 S HN 0.343 nan 8.310 nan 0.000 0.511 106 L N 0.905 121.949 121.223 -0.298 0.000 2.291 106 L HA 0.230 4.570 4.340 0.000 0.000 0.214 106 L C 1.347 178.166 176.870 -0.084 0.000 1.120 106 L CA 0.911 55.713 54.840 -0.062 0.000 0.799 106 L CB -0.225 41.823 42.059 -0.018 0.000 0.925 106 L HN 0.489 nan 8.230 nan 0.000 0.446 107 A N 0.256 122.997 122.820 -0.133 0.000 3.317 107 A HA 0.410 4.730 4.320 0.000 0.000 0.307 107 A C -2.467 175.097 177.584 -0.033 0.000 1.003 107 A CA -0.937 51.048 52.037 -0.085 0.000 0.882 107 A CB -0.220 18.693 19.000 -0.145 0.000 1.136 107 A HN -0.117 nan 8.150 nan 0.000 0.488 108 P HA 0.173 nan 4.420 nan 0.000 0.267 108 P C 0.553 177.900 177.300 0.079 0.000 1.205 108 P CA 0.637 63.814 63.100 0.128 0.000 0.765 108 P CB 0.847 32.689 31.700 0.237 0.000 0.828 109 T N 0.908 115.513 114.554 0.084 0.000 2.788 109 T HA 0.212 4.562 4.350 0.000 0.000 0.287 109 T C -1.755 172.969 174.700 0.041 0.000 1.007 109 T CA -1.613 60.520 62.100 0.054 0.000 1.005 109 T CB 0.022 68.926 68.868 0.060 0.000 1.012 109 T HN 0.122 nan 8.240 nan 0.000 0.530 110 P HA -0.050 nan 4.420 nan 0.000 0.218 110 P C 1.168 178.474 177.300 0.009 0.000 1.148 110 P CA 0.947 64.055 63.100 0.013 0.000 0.822 110 P CB 0.018 31.724 31.700 0.010 0.000 0.784 111 E N -0.887 119.322 120.200 0.016 0.000 2.204 111 E HA -0.102 4.248 4.350 0.000 0.000 0.195 111 E C 1.678 178.276 176.600 -0.002 0.000 0.990 111 E CA 0.822 57.228 56.400 0.009 0.000 0.821 111 E CB -0.698 29.013 29.700 0.019 0.000 0.750 111 E HN 0.271 nan 8.360 nan 0.000 0.477 112 L N -1.331 119.897 121.223 0.007 0.000 2.492 112 L HA 0.137 4.477 4.340 0.000 0.000 0.223 112 L C 1.446 178.286 176.870 -0.049 0.000 1.132 112 L CA 0.673 55.499 54.840 -0.022 0.000 0.850 112 L CB -0.061 42.018 42.059 0.033 0.000 0.966 112 L HN 0.420 nan 8.230 nan 0.000 0.454 113 G N -1.042 107.742 108.800 -0.028 0.000 2.211 113 G HA2 -0.184 3.776 3.960 0.000 0.000 0.201 113 G HA3 -0.184 3.776 3.960 0.000 0.000 0.201 113 G C 0.881 175.772 174.900 -0.016 0.000 0.997 113 G CA -0.185 44.893 45.100 -0.036 0.000 0.652 113 G HN 0.524 nan 8.290 nan 0.000 0.500 114 G N -1.136 107.668 108.800 0.006 0.000 2.160 114 G HA2 0.044 4.004 3.960 0.000 0.000 0.251 114 G HA3 0.044 4.004 3.960 0.000 0.000 0.251 114 G C 0.970 175.886 174.900 0.028 0.000 1.008 114 G CA 1.410 46.522 45.100 0.021 0.000 0.724 114 G HN 2.383 nan 8.290 nan 0.000 0.514 115 C N -3.079 116.240 119.300 0.032 0.000 3.171 115 C HA 0.904 5.364 4.460 0.000 0.000 0.308 115 C C -0.278 174.768 174.990 0.093 0.000 1.334 115 C CA -1.757 57.282 59.018 0.036 0.000 1.473 115 C CB 2.008 29.732 27.740 -0.028 0.000 1.866 115 C HN 0.743 nan 8.230 nan 0.000 0.465 116 W N 2.108 123.343 121.300 -0.108 0.000 2.785 116 W HA 0.546 5.206 4.660 0.000 0.000 0.333 116 W C -2.567 173.862 176.519 -0.150 0.000 1.062 116 W CA -1.741 55.534 57.345 -0.116 0.000 1.233 116 W CB 1.721 31.100 29.460 -0.135 0.000 1.413 116 W HN 0.715 nan 8.180 nan 0.000 0.489 117 P HA 0.125 nan 4.420 nan 0.000 0.269 117 P C -2.491 174.372 177.300 -0.729 0.000 1.211 117 P CA -0.578 61.882 63.100 -1.067 0.000 0.781 117 P CB -0.323 30.846 31.700 -0.886 0.000 0.877 118 P HA 0.009 nan 4.420 nan 0.000 0.268 118 P C -0.241 176.816 177.300 -0.405 0.000 1.208 118 P CA 0.333 63.156 63.100 -0.462 0.000 0.777 118 P CB 0.038 31.473 31.700 -0.441 0.000 0.875 119 T N 2.074 116.471 114.554 -0.262 0.000 2.923 119 T HA 0.235 4.585 4.350 0.000 0.000 0.304 119 T C 1.463 175.993 174.700 -0.283 0.000 1.044 119 T CA 1.656 63.617 62.100 -0.231 0.000 1.141 119 T CB -0.519 68.265 68.868 -0.141 0.000 1.023 119 T HN 0.848 nan 8.240 nan 0.000 0.533 120 G N 2.319 110.924 108.800 -0.325 0.000 2.217 120 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 120 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 120 G C 0.128 174.705 174.900 -0.538 0.000 0.990 120 G CA -0.453 44.453 45.100 -0.324 0.000 0.627 120 G HN 0.635 nan 8.290 nan 0.000 0.522 121 I N 2.164 122.298 120.570 -0.727 0.000 2.359 121 I HA 0.398 4.568 4.170 0.000 0.000 0.294 121 I C -0.294 175.228 176.117 -0.992 0.000 0.987 121 I CA -0.705 60.089 61.300 -0.843 0.000 1.225 121 I CB 1.177 38.504 38.000 -1.122 0.000 1.366 121 I HN 0.084 nan 8.210 nan 0.000 0.466 122 H N 6.234 125.129 119.070 -0.292 0.000 2.725 122 H HA 0.356 4.912 4.556 0.000 0.000 0.283 122 H C -2.243 173.008 175.328 -0.128 0.000 1.110 122 H CA -1.861 54.080 56.048 -0.178 0.000 1.289 122 H CB 0.907 30.625 29.762 -0.074 0.000 1.400 122 H HN 0.239 nan 8.280 nan 0.000 0.493 123 P HA -0.007 nan 4.420 nan 0.000 0.269 123 P C 0.584 177.977 177.300 0.155 0.000 1.217 123 P CA -0.281 62.766 63.100 -0.089 0.000 0.783 123 P CB 1.049 32.711 31.700 -0.064 0.000 0.898 124 L N 1.775 123.168 121.223 0.283 0.000 2.483 124 L HA 0.068 4.408 4.340 0.000 0.000 0.275 124 L C 1.202 178.220 176.870 0.247 0.000 1.220 124 L CA -0.041 54.972 54.840 0.289 0.000 0.833 124 L CB -0.100 42.202 42.059 0.405 0.000 1.102 124 L HN 0.432 nan 8.230 nan 0.000 0.490 125 N N 3.366 122.185 118.700 0.198 0.000 2.442 125 N HA 0.106 4.846 4.740 0.000 0.000 0.265 125 N C -1.757 173.870 175.510 0.195 0.000 1.138 125 N CA -1.689 51.458 53.050 0.161 0.000 0.956 125 N CB 1.344 39.897 38.487 0.110 0.000 1.067 125 N HN 0.278 nan 8.380 nan 0.000 0.474 126 P HA -0.043 nan 4.420 nan 0.000 0.233 126 P C 0.966 178.361 177.300 0.158 0.000 1.167 126 P CA 0.449 63.659 63.100 0.183 0.000 0.770 126 P CB 0.493 32.177 31.700 -0.027 0.000 0.837 127 L N -0.648 120.618 121.223 0.071 0.000 2.592 127 L HA 0.187 4.527 4.340 0.000 0.000 0.227 127 L C 1.607 178.507 176.870 0.049 0.000 1.127 127 L CA 0.823 55.683 54.840 0.033 0.000 0.884 127 L CB -1.010 41.044 42.059 -0.008 0.000 1.065 127 L HN 0.075 nan 8.230 nan 0.000 0.457 128 E N -0.728 119.522 120.200 0.083 0.000 3.536 128 E HA 0.080 4.430 4.350 0.000 0.000 0.381 128 E C 1.715 178.348 176.600 0.055 0.000 0.471 128 E CA -0.105 56.335 56.400 0.065 0.000 2.090 128 E CB 0.198 29.943 29.700 0.075 0.000 2.208 128 E HN -0.144 nan 8.360 nan 0.000 0.475 129 V N 1.991 121.942 119.914 0.063 0.000 2.490 129 V HA -0.159 3.961 4.120 0.000 0.000 0.250 129 V C -1.170 174.925 176.094 0.001 0.000 1.061 129 V CA 1.874 64.178 62.300 0.006 0.000 1.064 129 V CB -1.426 30.398 31.823 0.001 0.000 0.670 129 V HN 0.316 nan 8.190 nan 0.000 0.461 130 P HA -0.118 nan 4.420 nan 0.000 0.218 130 P C 1.886 179.235 177.300 0.082 0.000 1.149 130 P CA 0.940 64.127 63.100 0.144 0.000 0.817 130 P CB -0.008 31.808 31.700 0.194 0.000 0.785 131 L N -0.656 120.600 121.223 0.055 0.000 2.056 131 L HA -0.096 4.244 4.340 0.000 0.000 0.207 131 L C 2.040 178.826 176.870 -0.140 0.000 1.078 131 L CA 1.663 56.421 54.840 -0.136 0.000 0.749 131 L CB -1.503 40.534 42.059 -0.036 0.000 0.901 131 L HN -0.119 nan 8.230 nan 0.000 0.433 132 L N -0.150 121.013 121.223 -0.101 0.000 2.046 132 L HA -0.169 4.171 4.340 0.000 0.000 0.208 132 L C 2.187 178.938 176.870 -0.197 0.000 1.077 132 L CA 1.677 56.440 54.840 -0.128 0.000 0.747 132 L CB -1.117 40.862 42.059 -0.133 0.000 0.896 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 N N -0.707 117.839 118.700 -0.257 0.000 2.166 133 N HA -0.155 4.585 4.740 0.000 0.000 0.186 133 N C 1.698 177.047 175.510 -0.267 0.000 1.019 133 N CA 1.818 54.654 53.050 -0.358 0.000 0.856 133 N CB -0.472 37.647 38.487 -0.613 0.000 0.993 133 N HN 0.448 nan 8.380 nan 0.000 0.426 134 T N 0.347 114.824 114.554 -0.128 0.000 2.746 134 T HA -0.129 4.221 4.350 0.000 0.000 0.267 134 T C 2.187 176.843 174.700 -0.074 0.000 1.039 134 T CA 1.690 63.774 62.100 -0.026 0.000 1.142 134 T CB -0.364 68.343 68.868 -0.267 0.000 0.866 134 T HN 0.475 nan 8.240 nan 0.000 0.444 135 S N 1.175 116.823 115.700 -0.087 0.000 2.382 135 S HA -0.077 4.393 4.470 0.000 0.000 0.228 135 S C 2.165 176.761 174.600 -0.008 0.000 1.027 135 S CA 0.916 59.094 58.200 -0.037 0.000 0.991 135 S CB -0.893 62.291 63.200 -0.027 0.000 0.823 135 S HN 0.286 nan 8.310 nan 0.000 0.469 136 V N 2.015 121.911 119.914 -0.031 0.000 2.358 136 V HA -0.062 4.058 4.120 0.000 0.000 0.246 136 V C 2.553 178.665 176.094 0.030 0.000 1.047 136 V CA 1.717 64.034 62.300 0.027 0.000 1.035 136 V CB -0.721 31.085 31.823 -0.029 0.000 0.658 136 V HN 0.484 nan 8.190 nan 0.000 0.452 137 L N -1.013 120.164 121.223 -0.077 0.000 2.072 137 L HA -0.103 4.237 4.340 0.000 0.000 0.205 137 L C 2.399 179.261 176.870 -0.013 0.000 1.079 137 L CA 1.191 55.953 54.840 -0.131 0.000 0.752 137 L CB -0.550 41.271 42.059 -0.397 0.000 0.906 137 L HN 0.280 nan 8.230 nan 0.000 0.436 138 L N 0.110 121.338 121.223 0.009 0.000 2.013 138 L HA -0.251 4.089 4.340 0.000 0.000 0.212 138 L C 2.935 179.865 176.870 0.100 0.000 1.073 138 L CA 1.419 56.292 54.840 0.055 0.000 0.753 138 L CB -0.781 41.300 42.059 0.038 0.000 0.890 138 L HN 0.266 nan 8.230 nan 0.000 0.432 139 A N 0.079 122.955 122.820 0.093 0.000 1.908 139 A HA -0.244 4.076 4.320 0.000 0.000 0.218 139 A C 2.522 180.209 177.584 0.172 0.000 1.181 139 A CA 2.115 54.225 52.037 0.122 0.000 0.627 139 A CB -0.775 18.291 19.000 0.110 0.000 0.818 139 A HN 0.550 nan 8.150 nan 0.000 0.445 140 S N -0.400 115.421 115.700 0.203 0.000 2.419 140 S HA 0.019 4.489 4.470 0.000 0.000 0.233 140 S C 1.981 176.788 174.600 0.345 0.000 1.016 140 S CA 1.366 59.740 58.200 0.290 0.000 0.974 140 S CB -1.018 62.464 63.200 0.470 0.000 0.786 140 S HN 0.683 nan 8.310 nan 0.000 0.492 141 G N 1.232 110.228 108.800 0.327 0.000 2.422 141 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 141 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 141 G C 1.407 176.517 174.900 0.350 0.000 1.146 141 G CA 0.967 46.294 45.100 0.378 0.000 0.769 141 G HN 0.487 nan 8.290 nan 0.000 0.547 142 V N 1.783 121.854 119.914 0.261 0.000 2.283 142 V HA -0.176 3.944 4.120 0.000 0.000 0.243 142 V C 3.264 179.535 176.094 0.296 0.000 1.039 142 V CA 2.361 64.806 62.300 0.242 0.000 1.016 142 V CB -0.467 31.460 31.823 0.173 0.000 0.650 142 V HN 0.591 nan 8.190 nan 0.000 0.449 143 S N -0.085 115.783 115.700 0.280 0.000 2.383 143 S HA -0.131 4.339 4.470 0.000 0.000 0.227 143 S C 2.051 176.786 174.600 0.225 0.000 1.026 143 S CA 1.492 59.890 58.200 0.330 0.000 0.981 143 S CB -0.650 62.698 63.200 0.247 0.000 0.818 143 S HN 0.506 nan 8.310 nan 0.000 0.472 144 I N 1.943 122.605 120.570 0.153 0.000 2.361 144 I HA -0.184 3.986 4.170 0.000 0.000 0.251 144 I C 2.119 178.394 176.117 0.263 0.000 1.133 144 I CA 1.426 62.785 61.300 0.098 0.000 1.413 144 I CB -0.409 37.529 38.000 -0.103 0.000 1.073 144 I HN 0.327 nan 8.210 nan 0.000 0.424 145 T N -0.042 114.726 114.554 0.357 0.000 2.777 145 T HA -0.228 4.122 4.350 0.000 0.000 0.266 145 T C 1.310 176.325 174.700 0.524 0.000 1.040 145 T CA 1.344 63.727 62.100 0.470 0.000 1.141 145 T CB -0.469 68.664 68.868 0.443 0.000 0.868 145 T HN 0.600 nan 8.240 nan 0.000 0.444 146 W N 2.777 124.218 121.300 0.235 0.000 2.335 146 W HA -0.086 4.574 4.660 0.000 0.000 0.311 146 W C 2.535 179.143 176.519 0.150 0.000 1.213 146 W CA 0.832 58.273 57.345 0.160 0.000 1.274 146 W CB -1.159 28.353 29.460 0.086 0.000 1.148 146 W HN 0.267 nan 8.180 nan 0.000 0.498 147 A N -0.623 122.141 122.820 -0.094 0.000 1.908 147 A HA -0.300 4.020 4.320 0.000 0.000 0.218 147 A C 2.182 179.633 177.584 -0.221 0.000 1.181 147 A CA 2.044 53.917 52.037 -0.272 0.000 0.627 147 A CB -1.559 17.372 19.000 -0.114 0.000 0.818 147 A HN 0.672 nan 8.150 nan 0.000 0.445 148 H N -1.967 117.066 119.070 -0.062 0.000 2.326 148 H HA -0.153 4.403 4.556 0.000 0.000 0.301 148 H C 2.070 177.233 175.328 -0.274 0.000 1.081 148 H CA 1.422 57.342 56.048 -0.213 0.000 1.334 148 H CB -0.110 29.741 29.762 0.148 0.000 1.385 148 H HN 0.636 nan 8.280 nan 0.000 0.504 149 H N -0.337 118.705 119.070 -0.047 0.000 2.423 149 H HA -0.058 4.498 4.556 0.000 0.000 0.297 149 H C 2.495 177.780 175.328 -0.071 0.000 1.075 149 H CA 1.208 57.200 56.048 -0.092 0.000 1.342 149 H CB 0.210 30.006 29.762 0.056 0.000 1.395 149 H HN 0.336 nan 8.280 nan 0.000 0.530 150 S N 0.800 116.535 115.700 0.059 0.000 2.382 150 S HA -0.110 4.360 4.470 0.000 0.000 0.228 150 S C 2.233 176.756 174.600 -0.128 0.000 1.027 150 S CA 0.622 58.828 58.200 0.009 0.000 0.991 150 S CB -0.258 62.917 63.200 -0.040 0.000 0.823 150 S HN 0.159 nan 8.310 nan 0.000 0.469 151 L N 1.865 122.905 121.223 -0.306 0.000 2.017 151 L HA 0.020 4.360 4.340 0.000 0.000 0.208 151 L C 2.138 178.846 176.870 -0.269 0.000 1.073 151 L CA 1.786 56.386 54.840 -0.400 0.000 0.745 151 L CB -0.679 40.898 42.059 -0.804 0.000 0.894 151 L HN 0.291 nan 8.230 nan 0.000 0.432 152 M N -0.983 118.447 119.600 -0.283 0.000 2.149 152 M HA -0.228 4.252 4.480 0.000 0.000 0.261 152 M C 1.730 178.005 176.300 -0.043 0.000 1.064 152 M CA 1.747 56.966 55.300 -0.135 0.000 1.102 152 M CB -0.405 32.064 32.600 -0.219 0.000 1.369 152 M HN 0.314 nan 8.290 nan 0.000 0.408 153 E N -0.482 119.699 120.200 -0.032 0.000 2.489 153 E HA 0.087 4.437 4.350 0.000 0.000 0.193 153 E C 0.961 177.571 176.600 0.016 0.000 1.057 153 E CA 0.277 56.688 56.400 0.018 0.000 0.866 153 E CB 0.151 29.883 29.700 0.054 0.000 0.916 153 E HN 0.685 nan 8.360 nan 0.000 0.500 154 G N 2.580 111.374 108.800 -0.010 0.000 2.137 154 G HA2 -0.233 3.727 3.960 0.000 0.000 0.237 154 G HA3 -0.233 3.727 3.960 0.000 0.000 0.237 154 G C -0.255 174.645 174.900 -0.001 0.000 1.002 154 G CA 0.231 45.334 45.100 0.004 0.000 0.702 154 G HN 0.277 nan 8.290 nan 0.000 0.515 155 D N -0.133 120.259 120.400 -0.012 0.000 2.443 155 D HA 0.380 5.020 4.640 0.000 0.000 0.221 155 D C 1.440 177.696 176.300 -0.074 0.000 1.097 155 D CA -0.675 53.326 54.000 0.002 0.000 0.865 155 D CB 0.613 41.480 40.800 0.113 0.000 1.034 155 D HN 0.358 nan 8.370 nan 0.000 0.511 156 R N 4.088 124.525 120.500 -0.106 0.000 2.062 156 R HA -0.108 4.232 4.340 0.000 0.000 0.231 156 R C 1.872 178.039 176.300 -0.222 0.000 1.136 156 R CA 1.210 57.200 56.100 -0.182 0.000 0.948 156 R CB 0.048 30.236 30.300 -0.188 0.000 0.845 156 R HN 0.277 nan 8.270 nan 0.000 0.430 157 K N -0.466 119.798 120.400 -0.227 0.000 2.032 157 K HA -0.211 4.109 4.320 0.000 0.000 0.209 157 K C 1.771 178.222 176.600 -0.249 0.000 1.048 157 K CA 2.126 58.249 56.287 -0.274 0.000 0.927 157 K CB -0.178 32.114 32.500 -0.347 0.000 0.712 157 K HN 0.470 nan 8.250 nan 0.000 0.441 158 H N -0.606 118.427 119.070 -0.063 0.000 2.470 158 H HA -0.017 4.539 4.556 0.000 0.000 0.289 158 H C 2.017 177.131 175.328 -0.357 0.000 1.033 158 H CA 0.971 56.976 56.048 -0.072 0.000 1.331 158 H CB 0.151 30.032 29.762 0.198 0.000 1.414 158 H HN 0.160 nan 8.280 nan 0.000 0.545 159 M N 0.755 120.224 119.600 -0.219 0.000 2.080 159 M HA -0.168 4.312 4.480 0.000 0.000 0.260 159 M C 1.859 177.969 176.300 -0.317 0.000 1.068 159 M CA 1.625 56.712 55.300 -0.355 0.000 1.109 159 M CB -0.502 31.888 32.600 -0.350 0.000 1.342 159 M HN 0.356 nan 8.290 nan 0.000 0.405 160 L N -0.467 120.599 121.223 -0.261 0.000 2.056 160 L HA -0.234 4.106 4.340 0.000 0.000 0.207 160 L C 2.654 179.523 176.870 -0.002 0.000 1.078 160 L CA 1.434 56.165 54.840 -0.182 0.000 0.749 160 L CB -0.665 41.217 42.059 -0.295 0.000 0.901 160 L HN 0.458 nan 8.230 nan 0.000 0.433 161 Q N 0.091 119.835 119.800 -0.094 0.000 2.050 161 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 161 Q C 2.251 178.156 176.000 -0.159 0.000 0.980 161 Q CA 1.831 57.621 55.803 -0.022 0.000 0.840 161 Q CB -0.071 28.711 28.738 0.073 0.000 0.898 161 Q HN 0.504 nan 8.270 nan 0.000 0.424 162 A N 0.728 123.156 122.820 -0.653 0.000 1.930 162 A HA -0.150 4.170 4.320 0.000 0.000 0.217 162 A C 1.958 179.376 177.584 -0.276 0.000 1.175 162 A CA 1.240 52.810 52.037 -0.779 0.000 0.627 162 A CB -0.623 17.501 19.000 -1.460 0.000 0.815 162 A HN 0.489 nan 8.150 nan 0.000 0.443 163 L N -1.622 119.504 121.223 -0.163 0.000 2.109 163 L HA 0.008 4.348 4.340 0.000 0.000 0.207 163 L C 2.095 178.945 176.870 -0.033 0.000 1.086 163 L CA 1.882 56.699 54.840 -0.039 0.000 0.760 163 L CB -0.857 41.261 42.059 0.099 0.000 0.910 163 L HN 0.407 nan 8.230 nan 0.000 0.437 164 F N 0.130 120.030 119.950 -0.084 0.000 2.126 164 F HA -0.232 4.295 4.527 0.000 0.000 0.299 164 F C 2.178 177.878 175.800 -0.168 0.000 1.096 164 F CA 1.893 59.760 58.000 -0.221 0.000 1.255 164 F CB -0.276 38.636 39.000 -0.147 0.000 0.997 164 F HN 0.091 nan 8.300 nan 0.000 0.479 165 I N -0.522 119.986 120.570 -0.104 0.000 2.226 165 I HA -0.317 3.853 4.170 0.000 0.000 0.245 165 I C 2.244 178.247 176.117 -0.190 0.000 1.100 165 I CA 1.686 62.899 61.300 -0.144 0.000 1.374 165 I CB -0.856 37.195 38.000 0.084 0.000 1.057 165 I HN 0.134 nan 8.210 nan 0.000 0.413 166 T N 1.386 115.836 114.554 -0.173 0.000 2.635 166 T HA -0.205 4.145 4.350 0.000 0.000 0.267 166 T C 1.886 176.387 174.700 -0.330 0.000 1.040 166 T CA 1.723 63.689 62.100 -0.224 0.000 1.156 166 T CB -0.397 68.276 68.868 -0.326 0.000 0.863 166 T HN 0.245 nan 8.240 nan 0.000 0.430 167 I N 1.058 121.378 120.570 -0.415 0.000 2.163 167 I HA -0.196 3.974 4.170 0.000 0.000 0.243 167 I C 2.765 178.677 176.117 -0.343 0.000 1.085 167 I CA 1.206 62.257 61.300 -0.416 0.000 1.347 167 I CB -0.820 36.920 38.000 -0.433 0.000 1.044 167 I HN 0.245 nan 8.210 nan 0.000 0.408 168 T N 1.315 115.579 114.554 -0.483 0.000 2.720 168 T HA -0.153 4.197 4.350 0.000 0.000 0.268 168 T C 1.928 176.557 174.700 -0.118 0.000 1.037 168 T CA 1.358 63.223 62.100 -0.392 0.000 1.144 168 T CB -0.317 68.214 68.868 -0.562 0.000 0.864 168 T HN 0.249 nan 8.240 nan 0.000 0.444 169 L N 0.448 121.643 121.223 -0.047 0.000 2.093 169 L HA 0.035 4.375 4.340 0.000 0.000 0.208 169 L C 2.976 179.979 176.870 0.220 0.000 1.085 169 L CA 1.184 56.108 54.840 0.141 0.000 0.755 169 L CB -0.806 41.342 42.059 0.148 0.000 0.904 169 L HN 0.342 nan 8.230 nan 0.000 0.435 170 G N -0.573 108.343 108.800 0.193 0.000 2.422 170 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 170 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 170 G C 1.594 176.636 174.900 0.237 0.000 1.146 170 G CA 0.806 46.111 45.100 0.341 0.000 0.769 170 G HN 0.172 nan 8.290 nan 0.000 0.547 171 V N -0.074 119.910 119.914 0.117 0.000 2.295 171 V HA -0.195 3.925 4.120 0.000 0.000 0.246 171 V C 2.290 178.490 176.094 0.176 0.000 1.049 171 V CA 1.700 64.062 62.300 0.104 0.000 1.024 171 V CB -0.696 31.131 31.823 0.007 0.000 0.648 171 V HN 0.442 nan 8.190 nan 0.000 0.447 172 Y N 0.468 120.775 120.300 0.011 0.000 2.081 172 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 172 Y C 2.319 178.227 175.900 0.014 0.000 1.163 172 Y CA 1.671 59.772 58.100 0.001 0.000 1.135 172 Y CB -0.916 37.540 38.460 -0.007 0.000 0.970 172 Y HN 0.302 nan 8.280 nan 0.000 0.498 173 F N 0.392 120.296 119.950 -0.076 0.000 2.120 173 F HA -0.285 4.242 4.527 0.000 0.000 0.300 173 F C 2.262 177.942 175.800 -0.200 0.000 1.095 173 F CA 2.576 60.419 58.000 -0.261 0.000 1.249 173 F CB -0.656 38.194 39.000 -0.250 0.000 0.995 173 F HN -0.004 nan 8.300 nan 0.000 0.480 174 T N 1.411 116.069 114.554 0.175 0.000 2.746 174 T HA -0.148 4.202 4.350 0.000 0.000 0.267 174 T C 2.049 176.704 174.700 -0.075 0.000 1.039 174 T CA 1.678 63.820 62.100 0.070 0.000 1.142 174 T CB -0.446 68.503 68.868 0.135 0.000 0.866 174 T HN 0.251 nan 8.240 nan 0.000 0.444 175 L N 0.247 121.454 121.223 -0.026 0.000 2.141 175 L HA 0.032 4.372 4.340 0.000 0.000 0.209 175 L C 2.373 179.183 176.870 -0.100 0.000 1.094 175 L CA 0.820 55.644 54.840 -0.027 0.000 0.763 175 L CB -0.548 41.547 42.059 0.060 0.000 0.908 175 L HN 0.246 nan 8.230 nan 0.000 0.437 176 L N -0.785 120.300 121.223 -0.230 0.000 2.044 176 L HA -0.195 4.145 4.340 0.000 0.000 0.205 176 L C 2.683 179.368 176.870 -0.308 0.000 1.075 176 L CA 0.924 55.585 54.840 -0.298 0.000 0.747 176 L CB -0.320 41.421 42.059 -0.530 0.000 0.903 176 L HN 0.228 nan 8.230 nan 0.000 0.435 177 Q N 0.077 119.576 119.800 -0.502 0.000 2.084 177 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 177 Q C 2.205 177.993 176.000 -0.353 0.000 0.978 177 Q CA 1.986 57.507 55.803 -0.471 0.000 0.844 177 Q CB -0.275 28.064 28.738 -0.665 0.000 0.898 177 Q HN 0.452 nan 8.270 nan 0.000 0.426 178 A N -0.525 122.138 122.820 -0.263 0.000 1.883 178 A HA -0.235 4.085 4.320 0.000 0.000 0.217 178 A C 2.271 179.885 177.584 0.051 0.000 1.186 178 A CA 2.099 54.072 52.037 -0.106 0.000 0.624 178 A CB -1.266 17.705 19.000 -0.049 0.000 0.822 178 A HN 0.466 nan 8.150 nan 0.000 0.444 179 S N -0.624 115.091 115.700 0.026 0.000 2.359 179 S HA -0.203 4.267 4.470 0.000 0.000 0.224 179 S C 1.929 176.634 174.600 0.175 0.000 1.035 179 S CA 1.631 59.891 58.200 0.099 0.000 1.018 179 S CB -0.451 62.778 63.200 0.048 0.000 0.876 179 S HN 0.594 nan 8.310 nan 0.000 0.448 180 E N -0.534 119.750 120.200 0.141 0.000 2.153 180 E HA -0.126 4.224 4.350 0.000 0.000 0.194 180 E C 1.825 178.673 176.600 0.414 0.000 0.988 180 E CA 1.033 57.577 56.400 0.241 0.000 0.811 180 E CB -0.282 29.579 29.700 0.269 0.000 0.746 180 E HN 0.631 nan 8.360 nan 0.000 0.466 181 Y N -0.226 120.220 120.300 0.243 0.000 2.200 181 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 181 Y C 2.158 178.154 175.900 0.159 0.000 1.137 181 Y CA 0.650 58.936 58.100 0.310 0.000 1.163 181 Y CB -0.989 37.649 38.460 0.296 0.000 0.988 181 Y HN 0.171 nan 8.280 nan 0.000 0.518 182 Y N 0.976 121.408 120.300 0.221 0.000 2.200 182 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 182 Y C 2.091 178.016 175.900 0.042 0.000 1.137 182 Y CA 1.660 59.814 58.100 0.091 0.000 1.163 182 Y CB 0.112 38.615 38.460 0.071 0.000 0.988 182 Y HN -0.012 nan 8.280 nan 0.000 0.518 183 E N 0.814 121.041 120.200 0.045 0.000 2.358 183 E HA 0.049 4.399 4.350 0.000 0.000 0.195 183 E C 0.773 177.294 176.600 -0.131 0.000 1.010 183 E CA 0.617 56.977 56.400 -0.066 0.000 0.856 183 E CB -0.452 29.280 29.700 0.054 0.000 0.795 183 E HN 0.399 nan 8.360 nan 0.000 0.504 184 A N 3.516 126.253 122.820 -0.139 0.000 2.546 184 A HA 0.076 4.396 4.320 0.000 0.000 0.243 184 A C -1.074 176.276 177.584 -0.390 0.000 1.063 184 A CA -0.714 51.102 52.037 -0.368 0.000 0.757 184 A CB 0.111 18.747 19.000 -0.606 0.000 0.991 184 A HN -0.043 nan 8.150 nan 0.000 0.503 185 P HA 0.056 nan 4.420 nan 0.000 0.241 185 P C -0.155 177.096 177.300 -0.082 0.000 1.191 185 P CA 0.595 63.606 63.100 -0.149 0.000 0.771 185 P CB -0.180 31.514 31.700 -0.010 0.000 0.929 186 F N -0.282 119.657 119.950 -0.018 0.000 2.541 186 F HA 0.773 5.300 4.527 0.000 0.000 0.331 186 F C 0.333 176.207 175.800 0.123 0.000 1.057 186 F CA -1.081 56.924 58.000 0.008 0.000 0.975 186 F CB 0.640 39.617 39.000 -0.038 0.000 1.246 186 F HN -0.270 nan 8.300 nan 0.000 0.484 187 T N -1.591 113.132 114.554 0.281 0.000 2.888 187 T HA 0.399 4.749 4.350 0.000 0.000 0.288 187 T C 0.507 175.317 174.700 0.183 0.000 1.063 187 T CA -0.682 61.432 62.100 0.024 0.000 1.010 187 T CB 1.548 70.345 68.868 -0.118 0.000 1.214 187 T HN 0.930 nan 8.240 nan 0.000 0.533 188 I N 1.200 121.676 120.570 -0.157 0.000 2.567 188 I HA -0.131 4.039 4.170 0.000 0.000 0.257 188 I C 2.228 178.429 176.117 0.140 0.000 1.184 188 I CA 1.690 63.085 61.300 0.158 0.000 1.451 188 I CB -0.081 37.916 38.000 -0.005 0.000 1.089 188 I HN 0.838 nan 8.210 nan 0.000 0.441 189 S N -1.122 114.613 115.700 0.058 0.000 2.607 189 S HA -0.017 4.453 4.470 0.000 0.000 0.224 189 S C 0.747 175.390 174.600 0.072 0.000 0.969 189 S CA 0.009 58.236 58.200 0.045 0.000 0.927 189 S CB -0.384 62.814 63.200 -0.002 0.000 0.772 189 S HN 0.322 nan 8.310 nan 0.000 0.533 190 D N 2.979 123.457 120.400 0.130 0.000 2.934 190 D HA 0.450 5.090 4.640 0.000 0.000 0.237 190 D C 1.256 177.620 176.300 0.107 0.000 1.158 190 D CA 0.843 54.909 54.000 0.111 0.000 0.971 190 D CB -0.229 40.661 40.800 0.150 0.000 1.123 190 D HN 0.569 nan 8.370 nan 0.000 0.467 191 G N -0.298 108.555 108.800 0.087 0.000 2.697 191 G HA2 -0.313 3.647 3.960 0.000 0.000 0.240 191 G HA3 -0.313 3.647 3.960 0.000 0.000 0.240 191 G C 0.988 175.978 174.900 0.150 0.000 1.346 191 G CA -0.240 44.914 45.100 0.090 0.000 0.887 191 G HN 0.328 nan 8.290 nan 0.000 0.569 192 V N 0.038 120.058 119.914 0.177 0.000 2.809 192 V HA 0.004 4.124 4.120 0.000 0.000 0.256 192 V C 2.167 178.463 176.094 0.337 0.000 1.080 192 V CA 2.794 65.244 62.300 0.251 0.000 1.102 192 V CB -0.865 31.123 31.823 0.276 0.000 0.705 192 V HN 0.713 nan 8.190 nan 0.000 0.475 193 Y N 1.278 121.648 120.300 0.117 0.000 2.114 193 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 193 Y C 2.307 178.240 175.900 0.055 0.000 1.143 193 Y CA 2.290 60.388 58.100 -0.004 0.000 1.135 193 Y CB -0.729 37.426 38.460 -0.509 0.000 0.980 193 Y HN 0.255 nan 8.280 nan 0.000 0.499 194 G N -1.200 107.779 108.800 0.299 0.000 2.408 194 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 194 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 194 G C 1.773 176.901 174.900 0.379 0.000 1.150 194 G CA 0.928 46.277 45.100 0.415 0.000 0.776 194 G HN 0.447 nan 8.290 nan 0.000 0.542 195 S N 0.722 116.585 115.700 0.272 0.000 2.359 195 S HA -0.214 4.256 4.470 0.000 0.000 0.222 195 S C 2.767 177.488 174.600 0.201 0.000 1.038 195 S CA 2.329 60.669 58.200 0.234 0.000 1.051 195 S CB -0.826 62.488 63.200 0.191 0.000 0.944 195 S HN 0.717 nan 8.310 nan 0.000 0.433 196 T N -0.046 114.613 114.554 0.174 0.000 2.821 196 T HA -0.058 4.292 4.350 0.000 0.000 0.267 196 T C 1.583 176.259 174.700 -0.040 0.000 1.046 196 T CA 1.118 63.292 62.100 0.123 0.000 1.139 196 T CB -0.701 68.317 68.868 0.250 0.000 0.871 196 T HN 0.311 nan 8.240 nan 0.000 0.454 197 F N 1.212 120.994 119.950 -0.279 0.000 2.075 197 F HA 0.098 4.625 4.527 0.000 0.000 0.297 197 F C 1.834 177.403 175.800 -0.386 0.000 1.113 197 F CA 1.136 58.841 58.000 -0.491 0.000 1.218 197 F CB -0.342 38.218 39.000 -0.733 0.000 0.984 197 F HN 0.113 nan 8.300 nan 0.000 0.472 198 F N -0.805 119.296 119.950 0.251 0.000 2.293 198 F HA -0.102 4.425 4.527 0.000 0.000 0.297 198 F C 2.189 178.003 175.800 0.023 0.000 1.089 198 F CA 0.867 58.930 58.000 0.105 0.000 1.377 198 F CB -0.614 38.415 39.000 0.047 0.000 1.051 198 F HN -0.228 nan 8.300 nan 0.000 0.511 199 V N -0.289 119.716 119.914 0.152 0.000 2.379 199 V HA -0.244 3.876 4.120 0.000 0.000 0.245 199 V C 2.424 178.464 176.094 -0.089 0.000 1.044 199 V CA 1.754 64.081 62.300 0.044 0.000 1.036 199 V CB -1.078 30.792 31.823 0.078 0.000 0.664 199 V HN 0.333 nan 8.190 nan 0.000 0.453 200 A N 0.832 123.555 122.820 -0.162 0.000 1.855 200 A HA -0.170 4.150 4.320 0.000 0.000 0.213 200 A C 2.497 180.118 177.584 0.062 0.000 1.195 200 A CA 2.182 54.107 52.037 -0.186 0.000 0.610 200 A CB -1.074 17.735 19.000 -0.319 0.000 0.837 200 A HN 0.578 nan 8.150 nan 0.000 0.444 201 T N -2.615 111.907 114.554 -0.053 0.000 2.915 201 T HA 0.069 4.419 4.350 0.000 0.000 0.269 201 T C 1.810 176.767 174.700 0.429 0.000 1.071 201 T CA 1.543 63.756 62.100 0.189 0.000 1.132 201 T CB -0.641 68.237 68.868 0.016 0.000 0.878 201 T HN 0.389 nan 8.240 nan 0.000 0.479 202 G N 0.459 109.485 108.800 0.375 0.000 2.421 202 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 202 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 202 G C 1.185 176.228 174.900 0.237 0.000 1.171 202 G CA 0.415 45.725 45.100 0.351 0.000 0.775 202 G HN 0.473 nan 8.290 nan 0.000 0.543 203 F N 0.470 120.580 119.950 0.266 0.000 2.171 203 F HA -0.024 4.503 4.527 0.000 0.000 0.300 203 F C 2.445 178.670 175.800 0.707 0.000 1.090 203 F CA 1.418 59.649 58.000 0.386 0.000 1.293 203 F CB -0.446 38.602 39.000 0.080 0.000 1.013 203 F HN 0.271 nan 8.300 nan 0.000 0.486 204 H N -0.308 119.227 119.070 0.774 0.000 2.353 204 H HA -0.102 4.454 4.556 0.000 0.000 0.300 204 H C 2.399 177.986 175.328 0.432 0.000 1.090 204 H CA 1.469 57.850 56.048 0.555 0.000 1.327 204 H CB -0.534 29.417 29.762 0.314 0.000 1.383 204 H HN 0.323 nan 8.280 nan 0.000 0.508 205 G N 1.397 110.409 108.800 0.354 0.000 2.442 205 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 205 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 205 G C 1.818 176.823 174.900 0.176 0.000 1.141 205 G CA 0.826 46.065 45.100 0.232 0.000 0.763 205 G HN 0.425 nan 8.290 nan 0.000 0.554 206 L N 0.086 121.454 121.223 0.242 0.000 2.056 206 L HA 0.053 4.393 4.340 0.000 0.000 0.207 206 L C 2.524 179.513 176.870 0.199 0.000 1.078 206 L CA 1.982 56.938 54.840 0.194 0.000 0.749 206 L CB -0.862 41.312 42.059 0.192 0.000 0.901 206 L HN 0.296 nan 8.230 nan 0.000 0.433 207 H N -1.501 117.743 119.070 0.290 0.000 2.456 207 H HA -0.074 4.482 4.556 0.000 0.000 0.296 207 H C 2.205 177.634 175.328 0.168 0.000 1.079 207 H CA 1.588 57.830 56.048 0.324 0.000 1.322 207 H CB -0.300 29.666 29.762 0.340 0.000 1.388 207 H HN 0.220 nan 8.280 nan 0.000 0.538 208 V N 0.264 120.184 119.914 0.009 0.000 2.427 208 V HA -0.197 3.923 4.120 0.000 0.000 0.248 208 V C 2.219 178.452 176.094 0.231 0.000 1.051 208 V CA 1.591 63.877 62.300 -0.024 0.000 1.048 208 V CB -0.386 31.292 31.823 -0.241 0.000 0.666 208 V HN 0.380 nan 8.190 nan 0.000 0.456 209 I N -0.436 120.246 120.570 0.187 0.000 2.252 209 I HA -0.227 3.943 4.170 0.000 0.000 0.245 209 I C 2.256 178.497 176.117 0.206 0.000 1.102 209 I CA 1.633 63.042 61.300 0.182 0.000 1.385 209 I CB -0.294 37.785 38.000 0.132 0.000 1.064 209 I HN 0.213 nan 8.210 nan 0.000 0.414 210 I N 0.720 121.429 120.570 0.231 0.000 2.127 210 I HA -0.256 3.914 4.170 0.000 0.000 0.241 210 I C 2.696 179.005 176.117 0.321 0.000 1.075 210 I CA 1.825 63.264 61.300 0.231 0.000 1.334 210 I CB -0.984 37.164 38.000 0.247 0.000 1.040 210 I HN 0.284 nan 8.210 nan 0.000 0.405 211 G N -0.168 108.975 108.800 0.572 0.000 2.442 211 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 211 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 211 G C 1.759 176.876 174.900 0.363 0.000 1.141 211 G CA 1.064 46.582 45.100 0.697 0.000 0.763 211 G HN 0.369 nan 8.290 nan 0.000 0.554 212 S N 0.259 116.133 115.700 0.290 0.000 2.356 212 S HA -0.116 4.354 4.470 0.000 0.000 0.223 212 S C 2.566 177.180 174.600 0.024 0.000 1.032 212 S CA 1.702 59.908 58.200 0.010 0.000 1.005 212 S CB -0.515 62.738 63.200 0.088 0.000 0.867 212 S HN 0.456 nan 8.310 nan 0.000 0.449 213 T N 2.208 116.828 114.554 0.110 0.000 2.684 213 T HA -0.084 4.266 4.350 0.000 0.000 0.267 213 T C 1.447 176.235 174.700 0.146 0.000 1.036 213 T CA 1.113 63.279 62.100 0.109 0.000 1.148 213 T CB -0.415 68.514 68.868 0.102 0.000 0.863 213 T HN 0.321 nan 8.240 nan 0.000 0.436 214 F N 1.667 121.571 119.950 -0.076 0.000 2.171 214 F HA 0.064 4.591 4.527 0.000 0.000 0.300 214 F C 1.928 177.647 175.800 -0.135 0.000 1.090 214 F CA 0.567 58.475 58.000 -0.154 0.000 1.293 214 F CB -0.892 37.974 39.000 -0.222 0.000 1.013 214 F HN 0.120 nan 8.300 nan 0.000 0.486 215 L N -0.706 120.473 121.223 -0.073 0.000 2.141 215 L HA -0.210 4.130 4.340 0.000 0.000 0.209 215 L C 2.504 179.352 176.870 -0.036 0.000 1.094 215 L CA 0.952 55.654 54.840 -0.230 0.000 0.763 215 L CB -0.560 41.235 42.059 -0.441 0.000 0.908 215 L HN 0.053 nan 8.230 nan 0.000 0.437 216 I N -0.944 119.639 120.570 0.021 0.000 2.226 216 I HA -0.266 3.904 4.170 0.000 0.000 0.245 216 I C 2.451 178.752 176.117 0.307 0.000 1.100 216 I CA 0.995 62.373 61.300 0.130 0.000 1.374 216 I CB -0.178 37.911 38.000 0.148 0.000 1.057 216 I HN -0.014 nan 8.210 nan 0.000 0.413 217 V N 0.226 120.302 119.914 0.270 0.000 2.255 217 V HA -0.365 3.755 4.120 0.000 0.000 0.247 217 V C 2.573 178.823 176.094 0.259 0.000 1.051 217 V CA 2.077 64.548 62.300 0.286 0.000 1.018 217 V CB -0.613 31.340 31.823 0.216 0.000 0.641 217 V HN 0.579 nan 8.190 nan 0.000 0.445 218 C N -0.728 118.714 119.300 0.236 0.000 2.413 218 C HA -0.179 4.281 4.460 0.000 0.000 0.277 218 C C 2.533 177.666 174.990 0.238 0.000 1.265 218 C CA 1.135 60.341 59.018 0.314 0.000 1.752 218 C CB -1.320 26.575 27.740 0.258 0.000 1.998 218 C HN 0.663 nan 8.230 nan 0.000 0.489 219 F N 0.824 120.764 119.950 -0.017 0.000 2.102 219 F HA -0.118 4.409 4.527 0.000 0.000 0.298 219 F C 1.960 177.559 175.800 -0.336 0.000 1.105 219 F CA 1.707 59.587 58.000 -0.201 0.000 1.239 219 F CB -0.517 38.280 39.000 -0.339 0.000 0.991 219 F HN 0.159 nan 8.300 nan 0.000 0.474 220 F N 0.646 120.672 119.950 0.127 0.000 2.171 220 F HA -0.124 4.403 4.527 0.000 0.000 0.300 220 F C 2.529 178.158 175.800 -0.285 0.000 1.090 220 F CA 1.501 59.474 58.000 -0.045 0.000 1.293 220 F CB -0.785 38.250 39.000 0.059 0.000 1.013 220 F HN -0.141 nan 8.300 nan 0.000 0.486 221 R N -0.371 119.999 120.500 -0.215 0.000 2.075 221 R HA -0.183 4.157 4.340 0.000 0.000 0.232 221 R C 2.164 178.020 176.300 -0.741 0.000 1.126 221 R CA 1.359 57.050 56.100 -0.682 0.000 0.963 221 R CB -0.503 29.425 30.300 -0.620 0.000 0.858 221 R HN 0.217 nan 8.270 nan 0.000 0.435 222 Q N 1.271 120.778 119.800 -0.488 0.000 2.084 222 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 222 Q C 1.896 177.551 176.000 -0.576 0.000 0.978 222 Q CA 1.458 57.022 55.803 -0.400 0.000 0.844 222 Q CB -0.278 28.312 28.738 -0.246 0.000 0.898 222 Q HN 0.327 nan 8.270 nan 0.000 0.426 223 L N -0.085 120.769 121.223 -0.614 0.000 2.191 223 L HA -0.138 4.202 4.340 0.000 0.000 0.212 223 L C 1.587 178.213 176.870 -0.406 0.000 1.103 223 L CA 1.307 55.806 54.840 -0.569 0.000 0.769 223 L CB -0.144 41.666 42.059 -0.415 0.000 0.908 223 L HN 0.189 nan 8.230 nan 0.000 0.438 224 K N -0.655 119.559 120.400 -0.309 0.000 2.437 224 K HA 0.065 4.385 4.320 0.000 0.000 0.198 224 K C -0.218 176.507 176.600 0.209 0.000 1.024 224 K CA -0.150 56.113 56.287 -0.039 0.000 1.148 224 K CB 0.254 32.652 32.500 -0.171 0.000 0.860 224 K HN 0.007 nan 8.250 nan 0.000 0.515 225 F N -0.541 119.328 119.950 -0.136 0.000 3.034 225 F HA -0.326 4.201 4.527 0.000 0.000 0.286 225 F C 1.013 176.833 175.800 0.035 0.000 0.804 225 F CA 0.618 58.593 58.000 -0.042 0.000 1.161 225 F CB -2.715 36.288 39.000 0.006 0.000 1.317 225 F HN 0.436 nan 8.300 nan 0.000 0.453 226 H N -1.880 117.099 119.070 -0.152 0.000 2.387 226 H HA -0.080 4.476 4.556 0.000 0.000 0.299 226 H C 0.895 176.112 175.328 -0.186 0.000 1.090 226 H CA 0.718 56.616 56.048 -0.249 0.000 1.332 226 H CB 0.052 29.493 29.762 -0.535 0.000 1.386 226 H HN 0.089 nan 8.280 nan 0.000 0.516 227 F N 1.490 121.517 119.950 0.128 0.000 2.399 227 F HA 0.116 4.643 4.527 0.000 0.000 0.342 227 F C 1.223 177.085 175.800 0.103 0.000 1.106 227 F CA -0.793 57.266 58.000 0.097 0.000 1.196 227 F CB 0.834 39.850 39.000 0.028 0.000 1.163 227 F HN -0.040 nan 8.300 nan 0.000 0.547 228 T N -2.274 112.499 114.554 0.365 0.000 2.910 228 T HA 0.328 4.678 4.350 0.000 0.000 0.279 228 T C 1.036 175.912 174.700 0.293 0.000 0.989 228 T CA -0.071 62.182 62.100 0.255 0.000 0.968 228 T CB 1.136 70.121 68.868 0.194 0.000 1.135 228 T HN 0.507 nan 8.240 nan 0.000 0.562 229 S N -0.356 115.460 115.700 0.194 0.000 2.489 229 S HA 0.007 4.477 4.470 0.000 0.000 0.228 229 S C 1.429 176.182 174.600 0.255 0.000 0.995 229 S CA 0.202 58.504 58.200 0.170 0.000 0.934 229 S CB -0.479 62.772 63.200 0.086 0.000 0.771 229 S HN 0.705 nan 8.310 nan 0.000 0.522 230 N N 0.537 119.349 118.700 0.187 0.000 2.250 230 N HA 0.101 4.841 4.740 0.000 0.000 0.190 230 N C -0.709 174.738 175.510 -0.106 0.000 1.116 230 N CA 0.190 53.282 53.050 0.071 0.000 0.881 230 N CB 0.409 38.931 38.487 0.057 0.000 1.006 230 N HN 0.621 nan 8.380 nan 0.000 0.491 231 H N 0.253 119.260 119.070 -0.107 0.000 2.860 231 H HA 0.201 4.757 4.556 0.000 0.000 0.312 231 H C -0.693 174.642 175.328 0.013 0.000 0.995 231 H CA -0.426 55.560 56.048 -0.104 0.000 1.311 231 H CB 0.217 30.006 29.762 0.045 0.000 1.478 231 H HN 0.189 nan 8.280 nan 0.000 0.508 232 H N 4.261 123.565 119.070 0.389 0.000 3.385 232 H HA -0.049 4.507 4.556 0.000 0.000 0.205 232 H C -0.517 174.837 175.328 0.044 0.000 1.317 232 H CA -0.390 55.748 56.048 0.150 0.000 1.289 232 H CB -1.160 28.387 29.762 -0.359 0.000 2.427 232 H HN 0.549 nan 8.280 nan 0.000 0.522 233 F N 2.505 122.559 119.950 0.174 0.000 2.234 233 F HA 0.085 4.612 4.527 0.000 0.000 0.299 233 F C 2.217 178.012 175.800 -0.008 0.000 1.087 233 F CA 1.626 59.636 58.000 0.016 0.000 1.340 233 F CB 0.113 39.144 39.000 0.052 0.000 1.031 233 F HN 0.402 nan 8.300 nan 0.000 0.500 234 G N -0.238 108.575 108.800 0.021 0.000 2.432 234 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 234 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 234 G C 1.535 176.179 174.900 -0.426 0.000 1.135 234 G CA 0.794 45.844 45.100 -0.085 0.000 0.767 234 G HN 0.477 nan 8.290 nan 0.000 0.550 235 F N 1.441 121.031 119.950 -0.600 0.000 2.146 235 F HA 0.063 4.590 4.527 0.000 0.000 0.298 235 F C 2.605 177.913 175.800 -0.820 0.000 1.096 235 F CA 1.716 59.249 58.000 -0.777 0.000 1.275 235 F CB -0.077 38.319 39.000 -1.006 0.000 1.008 235 F HN 0.245 nan 8.300 nan 0.000 0.480 236 E N 0.375 120.141 120.200 -0.724 0.000 2.051 236 E HA -0.217 4.133 4.350 0.000 0.000 0.192 236 E C 2.403 178.087 176.600 -1.526 0.000 0.991 236 E CA 1.083 56.846 56.400 -1.061 0.000 0.799 236 E CB -0.497 28.678 29.700 -0.875 0.000 0.748 236 E HN 0.494 nan 8.360 nan 0.000 0.449 237 A N 1.626 123.487 122.820 -1.598 0.000 1.883 237 A HA -0.185 4.135 4.320 0.000 0.000 0.217 237 A C 2.416 179.594 177.584 -0.676 0.000 1.186 237 A CA 1.924 53.332 52.037 -1.048 0.000 0.624 237 A CB -0.722 17.827 19.000 -0.752 0.000 0.822 237 A HN 0.306 nan 8.150 nan 0.000 0.444 238 A N -0.408 121.643 122.820 -1.282 0.000 1.930 238 A HA 0.206 4.526 4.320 0.000 0.000 0.217 238 A C 2.472 179.650 177.584 -0.676 0.000 1.175 238 A CA 1.945 53.163 52.037 -1.365 0.000 0.627 238 A CB -0.901 16.973 19.000 -1.876 0.000 0.815 238 A HN 1.045 nan 8.150 nan 0.000 0.443 239 A N -1.141 121.162 122.820 -0.862 0.000 1.902 239 A HA -0.122 4.198 4.320 0.000 0.000 0.217 239 A C 1.954 179.507 177.584 -0.052 0.000 1.181 239 A CA 1.451 53.147 52.037 -0.569 0.000 0.623 239 A CB -0.766 17.772 19.000 -0.770 0.000 0.818 239 A HN 0.711 nan 8.150 nan 0.000 0.443 240 W N -1.445 119.803 121.300 -0.086 0.000 2.381 240 W HA -0.096 4.564 4.660 0.000 0.000 0.301 240 W C 2.157 178.824 176.519 0.246 0.000 1.205 240 W CA 0.755 58.185 57.345 0.142 0.000 1.285 240 W CB -1.453 28.085 29.460 0.131 0.000 1.133 240 W HN 0.560 nan 8.180 nan 0.000 0.521 241 Y N -1.057 119.469 120.300 0.377 0.000 2.242 241 Y HA -0.232 4.318 4.550 0.000 0.000 0.291 241 Y C 2.572 178.738 175.900 0.443 0.000 1.137 241 Y CA 1.922 60.294 58.100 0.454 0.000 1.181 241 Y CB -0.883 37.841 38.460 0.440 0.000 0.989 241 Y HN -0.047 nan 8.280 nan 0.000 0.527 242 W N 0.219 121.596 121.300 0.128 0.000 2.358 242 W HA -0.268 4.392 4.660 0.000 0.000 0.303 242 W C 1.995 178.470 176.519 -0.073 0.000 1.208 242 W CA 2.117 59.425 57.345 -0.061 0.000 1.274 242 W CB -0.368 28.942 29.460 -0.250 0.000 1.138 242 W HN 0.249 nan 8.180 nan 0.000 0.515 243 H N -0.701 118.486 119.070 0.195 0.000 2.389 243 H HA -0.180 4.376 4.556 0.000 0.000 0.299 243 H C 1.958 177.275 175.328 -0.017 0.000 1.081 243 H CA 1.617 57.697 56.048 0.053 0.000 1.345 243 H CB -1.252 28.596 29.762 0.143 0.000 1.393 243 H HN 0.283 nan 8.280 nan 0.000 0.520 244 F N 1.373 121.341 119.950 0.030 0.000 2.091 244 F HA -0.242 4.285 4.527 0.000 0.000 0.299 244 F C 2.242 177.913 175.800 -0.215 0.000 1.103 244 F CA 1.209 59.145 58.000 -0.106 0.000 1.228 244 F CB -0.503 38.415 39.000 -0.137 0.000 0.984 244 F HN -0.136 nan 8.300 nan 0.000 0.477 245 V N 0.562 120.084 119.914 -0.652 0.000 2.427 245 V HA -0.260 3.860 4.120 0.000 0.000 0.248 245 V C 2.104 177.900 176.094 -0.496 0.000 1.051 245 V CA 2.155 63.986 62.300 -0.782 0.000 1.048 245 V CB -0.713 30.677 31.823 -0.722 0.000 0.666 245 V HN 0.428 nan 8.190 nan 0.000 0.456 246 D N 0.123 120.231 120.400 -0.487 0.000 2.097 246 D HA -0.135 4.505 4.640 0.000 0.000 0.195 246 D C 2.039 178.269 176.300 -0.117 0.000 0.989 246 D CA 1.458 55.283 54.000 -0.291 0.000 0.827 246 D CB -0.074 40.595 40.800 -0.219 0.000 0.966 246 D HN 0.250 nan 8.370 nan 0.000 0.456 247 V N 0.019 119.860 119.914 -0.121 0.000 2.453 247 V HA -0.159 3.961 4.120 0.000 0.000 0.247 247 V C 2.700 178.779 176.094 -0.024 0.000 1.048 247 V CA 0.987 63.277 62.300 -0.016 0.000 1.049 247 V CB -0.170 31.671 31.823 0.029 0.000 0.672 247 V HN 0.104 nan 8.190 nan 0.000 0.457 248 V N -0.390 119.343 119.914 -0.301 0.000 2.287 248 V HA -0.312 3.808 4.120 0.000 0.000 0.248 248 V C 2.133 178.083 176.094 -0.240 0.000 1.053 248 V CA 2.438 64.512 62.300 -0.376 0.000 1.027 248 V CB -0.788 30.522 31.823 -0.854 0.000 0.646 248 V HN 0.800 nan 8.190 nan 0.000 0.447 249 W N 0.628 121.635 121.300 -0.489 0.000 2.318 249 W HA -0.221 4.439 4.660 0.000 0.000 0.313 249 W C 2.123 178.557 176.519 -0.140 0.000 1.221 249 W CA 1.843 58.885 57.345 -0.506 0.000 1.266 249 W CB -0.280 28.905 29.460 -0.459 0.000 1.150 249 W HN 0.250 nan 8.180 nan 0.000 0.496 250 L N -0.428 120.714 121.223 -0.134 0.000 2.042 250 L HA -0.265 4.075 4.340 0.000 0.000 0.210 250 L C 2.520 179.276 176.870 -0.189 0.000 1.076 250 L CA 1.582 56.321 54.840 -0.168 0.000 0.749 250 L CB -1.213 40.794 42.059 -0.087 0.000 0.893 250 L HN -0.123 nan 8.230 nan 0.000 0.432 251 F N -0.140 119.695 119.950 -0.191 0.000 2.146 251 F HA -0.158 4.369 4.527 0.000 0.000 0.298 251 F C 2.311 178.141 175.800 0.050 0.000 1.096 251 F CA 1.131 59.050 58.000 -0.135 0.000 1.275 251 F CB -0.454 38.298 39.000 -0.412 0.000 1.008 251 F HN -0.100 nan 8.300 nan 0.000 0.480 252 L N -1.315 119.999 121.223 0.151 0.000 2.013 252 L HA -0.309 4.031 4.340 0.000 0.000 0.212 252 L C 2.391 179.135 176.870 -0.211 0.000 1.073 252 L CA 1.739 56.498 54.840 -0.135 0.000 0.753 252 L CB -0.917 40.901 42.059 -0.402 0.000 0.890 252 L HN 0.166 nan 8.230 nan 0.000 0.432 253 Y N 0.078 120.000 120.300 -0.630 0.000 2.114 253 Y HA -0.221 4.329 4.550 0.000 0.000 0.284 253 Y C 2.393 178.315 175.900 0.037 0.000 1.143 253 Y CA 1.676 59.495 58.100 -0.468 0.000 1.135 253 Y CB -0.372 37.663 38.460 -0.710 0.000 0.980 253 Y HN -0.162 nan 8.280 nan 0.000 0.499 254 V N -0.919 119.016 119.914 0.034 0.000 2.307 254 V HA -0.280 3.840 4.120 0.000 0.000 0.245 254 V C 2.405 178.568 176.094 0.116 0.000 1.045 254 V CA 2.163 64.534 62.300 0.119 0.000 1.024 254 V CB -0.862 30.971 31.823 0.017 0.000 0.651 254 V HN 0.369 nan 8.190 nan 0.000 0.449 255 S N -0.499 115.269 115.700 0.113 0.000 2.336 255 S HA 0.071 4.541 4.470 0.000 0.000 0.216 255 S C 1.846 176.458 174.600 0.019 0.000 1.032 255 S CA 1.372 59.667 58.200 0.160 0.000 0.973 255 S CB -0.115 63.227 63.200 0.237 0.000 0.888 255 S HN 0.442 nan 8.310 nan 0.000 0.455 256 I N -0.635 119.737 120.570 -0.329 0.000 2.429 256 I HA -0.030 4.140 4.170 0.000 0.000 0.247 256 I C 1.803 177.854 176.117 -0.110 0.000 1.099 256 I CA 1.012 61.956 61.300 -0.594 0.000 1.422 256 I CB -0.182 37.279 38.000 -0.898 0.000 1.112 256 I HN 0.259 nan 8.210 nan 0.000 0.430 257 Y N -0.939 119.304 120.300 -0.094 0.000 2.314 257 Y HA -0.193 4.357 4.550 0.000 0.000 0.294 257 Y C 2.170 178.116 175.900 0.077 0.000 1.119 257 Y CA 1.195 59.309 58.100 0.024 0.000 1.179 257 Y CB -0.093 38.325 38.460 -0.069 0.000 1.025 257 Y HN 0.277 nan 8.280 nan 0.000 0.541 258 W N -0.987 120.272 121.300 -0.069 0.000 2.916 258 W HA -0.036 4.624 4.660 0.000 0.000 0.289 258 W C 2.065 178.643 176.519 0.099 0.000 1.036 258 W CA 0.008 57.301 57.345 -0.087 0.000 1.776 258 W CB -1.467 27.823 29.460 -0.284 0.000 1.176 258 W HN 0.188 nan 8.180 nan 0.000 0.534 259 W N 1.805 123.096 121.300 -0.014 0.000 2.363 259 W HA -0.004 4.656 4.660 0.000 0.000 0.296 259 W C 2.096 178.702 176.519 0.145 0.000 1.212 259 W CA 2.857 60.159 57.345 -0.073 0.000 1.260 259 W CB -0.678 28.734 29.460 -0.080 0.000 1.131 259 W HN 0.025 nan 8.180 nan 0.000 0.530 260 G N 0.204 109.266 108.800 0.436 0.000 2.848 260 G HA2 0.029 3.989 3.960 0.000 0.000 0.208 260 G HA3 0.029 3.989 3.960 0.000 0.000 0.208 260 G C 0.502 175.648 174.900 0.411 0.000 1.152 260 G CA 0.488 45.879 45.100 0.484 0.000 0.789 260 G HN 0.268 nan 8.290 nan 0.000 0.531 261 S N 0.000 115.829 115.700 0.216 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.295 58.200 0.158 0.000 1.107 261 S CB 0.000 63.310 63.200 0.183 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517