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 2ql6_1_H DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.657 176.600 0.095 0.000 0.988 2 K CA 0.000 56.320 56.287 0.055 0.000 0.838 2 K CB 0.000 32.502 32.500 0.003 0.000 1.064 3 T N -1.574 113.068 114.554 0.145 0.000 2.921 3 T HA 0.571 4.907 4.350 -0.023 0.000 0.297 3 T C -1.142 173.742 174.700 0.307 0.000 1.013 3 T CA -0.569 61.687 62.100 0.259 0.000 0.990 3 T CB 1.464 70.508 68.868 0.293 0.000 1.023 3 T HN 0.055 nan 8.240 nan 0.000 0.447 4 F N 4.142 124.220 119.950 0.212 0.000 2.391 4 F HA 0.584 5.097 4.527 -0.024 0.000 0.359 4 F C -0.443 175.445 175.800 0.147 0.000 1.122 4 F CA -1.278 56.817 58.000 0.158 0.000 1.120 4 F CB 0.629 39.711 39.000 0.136 0.000 1.142 4 F HN 0.467 nan 8.300 nan 0.000 0.483 5 I N 7.714 128.179 120.570 -0.175 0.000 2.354 5 I HA 0.353 4.509 4.170 -0.023 0.000 0.292 5 I C -0.213 175.895 176.117 -0.016 0.000 0.989 5 I CA -0.687 60.576 61.300 -0.061 0.000 1.188 5 I CB 1.304 39.280 38.000 -0.039 0.000 1.342 5 I HN 0.456 nan 8.210 nan 0.000 0.457 6 I N 4.677 125.327 120.570 0.134 0.000 2.433 6 I HA 0.536 4.692 4.170 -0.023 0.000 0.292 6 I C 0.555 176.786 176.117 0.190 0.000 1.001 6 I CA -0.429 60.986 61.300 0.192 0.000 1.119 6 I CB 2.215 40.391 38.000 0.293 0.000 1.289 6 I HN 0.635 nan 8.210 nan 0.000 0.438 7 G N 6.870 115.655 108.800 -0.025 0.000 2.372 7 G HA2 0.745 4.691 3.960 -0.023 0.000 0.323 7 G HA3 0.745 4.691 3.960 -0.023 0.000 0.323 7 G C -0.692 174.230 174.900 0.037 0.000 1.152 7 G CA -0.362 44.532 45.100 -0.343 0.000 0.906 7 G HN 0.511 nan 8.290 nan 0.000 0.460 8 I N 2.290 122.877 120.570 0.028 0.000 2.495 8 I HA 0.279 4.435 4.170 -0.023 0.000 0.277 8 I C 0.072 176.150 176.117 -0.065 0.000 1.045 8 I CA -0.357 60.999 61.300 0.092 0.000 1.135 8 I CB 1.550 39.601 38.000 0.085 0.000 1.241 8 I HN 0.462 nan 8.210 nan 0.000 0.469 9 S N 3.782 119.398 115.700 -0.140 0.000 2.759 9 S HA 1.018 5.474 4.470 -0.023 0.000 0.310 9 S C -0.268 174.077 174.600 -0.424 0.000 1.123 9 S CA -0.091 57.933 58.200 -0.293 0.000 0.959 9 S CB 2.188 64.999 63.200 -0.648 0.000 1.172 9 S HN 0.909 nan 8.310 nan 0.000 0.539 10 G N -0.242 108.307 108.800 -0.418 0.000 2.350 10 G HA2 0.280 4.226 3.960 -0.023 0.000 0.304 10 G HA3 0.280 4.226 3.960 -0.023 0.000 0.304 10 G C -0.984 173.848 174.900 -0.113 0.000 1.421 10 G CA -0.190 44.476 45.100 -0.725 0.000 0.934 10 G HN 1.028 nan 8.290 nan 0.000 0.632 11 V N 0.012 119.834 119.914 -0.154 0.000 3.139 11 V HA 0.527 4.633 4.120 -0.023 0.000 0.307 11 V C 1.564 177.644 176.094 -0.024 0.000 1.095 11 V CA 1.026 63.214 62.300 -0.187 0.000 1.160 11 V CB 1.405 32.767 31.823 -0.767 0.000 1.003 11 V HN 1.498 nan 8.190 nan 0.000 0.489 12 T N 4.308 118.891 114.554 0.048 0.000 2.946 12 T HA 0.024 4.360 4.350 -0.023 0.000 0.312 12 T C 0.810 175.550 174.700 0.067 0.000 1.066 12 T CA 1.240 63.377 62.100 0.062 0.000 1.138 12 T CB -0.730 68.170 68.868 0.053 0.000 1.014 12 T HN 1.115 nan 8.240 nan 0.000 0.544 13 N N 1.230 119.966 118.700 0.059 0.000 2.708 13 N HA -0.220 4.506 4.740 -0.023 0.000 0.251 13 N C 1.088 176.608 175.510 0.016 0.000 1.123 13 N CA 1.094 54.167 53.050 0.038 0.000 0.739 13 N CB -1.372 37.140 38.487 0.042 0.000 1.113 13 N HN 0.670 nan 8.380 nan 0.000 0.561 14 S N -1.896 113.807 115.700 0.004 0.000 2.470 14 S HA 0.307 4.763 4.470 -0.023 0.000 0.225 14 S C 1.566 176.162 174.600 -0.006 0.000 1.006 14 S CA 0.710 58.904 58.200 -0.010 0.000 0.934 14 S CB 0.621 63.788 63.200 -0.055 0.000 0.778 14 S HN 1.084 nan 8.310 nan 0.000 0.517 15 G N 1.108 109.905 108.800 -0.004 0.000 2.147 15 G HA2 -0.155 3.791 3.960 -0.023 0.000 0.128 15 G HA3 -0.155 3.791 3.960 -0.023 0.000 0.128 15 G C 0.533 175.433 174.900 0.001 0.000 1.026 15 G CA 0.082 45.182 45.100 -0.001 0.000 0.693 15 G HN 0.439 nan 8.290 nan 0.000 0.499 16 K N -0.296 120.104 120.400 0.000 0.000 2.025 16 K HA -0.019 4.287 4.320 -0.023 0.000 0.207 16 K C 2.493 179.106 176.600 0.020 0.000 1.049 16 K CA 1.716 58.008 56.287 0.007 0.000 0.933 16 K CB -0.236 32.268 32.500 0.007 0.000 0.714 16 K HN 0.251 nan 8.250 nan 0.000 0.438 17 T N 0.911 115.478 114.554 0.022 0.000 2.788 17 T HA -0.108 4.228 4.350 -0.023 0.000 0.268 17 T C 1.877 176.582 174.700 0.009 0.000 1.044 17 T CA 1.674 63.787 62.100 0.021 0.000 1.139 17 T CB -0.267 68.611 68.868 0.017 0.000 0.867 17 T HN 0.272 nan 8.240 nan 0.000 0.454 18 T N 1.957 116.511 114.554 -0.000 0.000 2.867 18 T HA 0.033 4.369 4.350 -0.023 0.000 0.268 18 T C 1.770 176.466 174.700 -0.006 0.000 1.057 18 T CA 0.549 62.641 62.100 -0.013 0.000 1.136 18 T CB -0.239 68.619 68.868 -0.018 0.000 0.874 18 T HN 0.114 nan 8.240 nan 0.000 0.466 19 L N 1.253 122.486 121.223 0.016 0.000 2.162 19 L HA 0.367 4.693 4.340 -0.023 0.000 0.205 19 L C 2.517 179.424 176.870 0.062 0.000 1.086 19 L CA 1.284 56.151 54.840 0.046 0.000 0.778 19 L CB -1.067 41.013 42.059 0.034 0.000 0.928 19 L HN 0.170 nan 8.230 nan 0.000 0.446 20 A N -0.357 122.490 122.820 0.045 0.000 1.877 20 A HA -0.171 4.135 4.320 -0.023 0.000 0.216 20 A C 2.198 179.810 177.584 0.047 0.000 1.186 20 A CA 1.606 53.676 52.037 0.055 0.000 0.620 20 A CB -0.466 18.562 19.000 0.047 0.000 0.822 20 A HN 0.346 nan 8.150 nan 0.000 0.443 21 K N 0.415 120.824 120.400 0.016 0.000 2.097 21 K HA -0.083 4.223 4.320 -0.023 0.000 0.206 21 K C 1.678 178.255 176.600 -0.039 0.000 1.049 21 K CA 1.210 57.490 56.287 -0.011 0.000 0.933 21 K CB -0.638 31.844 32.500 -0.030 0.000 0.717 21 K HN 0.500 nan 8.250 nan 0.000 0.442 22 N N 1.131 119.792 118.700 -0.064 0.000 2.062 22 N HA -0.088 4.638 4.740 -0.023 0.000 0.191 22 N C 2.097 177.611 175.510 0.008 0.000 1.042 22 N CA 0.974 53.900 53.050 -0.207 0.000 0.845 22 N CB -0.421 37.811 38.487 -0.425 0.000 1.024 22 N HN 0.098 nan 8.380 nan 0.000 0.424 23 L N 1.329 122.691 121.223 0.232 0.000 2.043 23 L HA -0.246 4.080 4.340 -0.023 0.000 0.212 23 L C 2.739 179.732 176.870 0.204 0.000 1.075 23 L CA 1.342 56.382 54.840 0.335 0.000 0.752 23 L CB -0.583 41.622 42.059 0.242 0.000 0.891 23 L HN 0.253 nan 8.230 nan 0.000 0.432 24 Q N 0.872 120.740 119.800 0.114 0.000 2.045 24 Q HA -0.265 4.061 4.340 -0.023 0.000 0.206 24 Q C 2.115 178.125 176.000 0.018 0.000 0.991 24 Q CA 2.042 57.887 55.803 0.070 0.000 0.851 24 Q CB -0.064 28.698 28.738 0.039 0.000 0.911 24 Q HN 0.365 nan 8.270 nan 0.000 0.418 25 K N -0.943 119.415 120.400 -0.070 0.000 2.103 25 K HA -0.185 4.121 4.320 -0.023 0.000 0.207 25 K C 1.399 177.753 176.600 -0.409 0.000 1.048 25 K CA 1.676 57.806 56.287 -0.263 0.000 0.930 25 K CB -0.161 32.090 32.500 -0.414 0.000 0.716 25 K HN 0.523 nan 8.250 nan 0.000 0.444 26 H N -0.735 118.337 119.070 0.003 0.000 2.549 26 H HA 0.273 4.799 4.556 -0.051 0.000 0.279 26 H C -0.292 175.146 175.328 0.183 0.000 1.018 26 H CA -0.161 55.918 56.048 0.052 0.000 1.175 26 H CB 0.299 30.026 29.762 -0.059 0.000 1.485 26 H HN -0.068 nan 8.280 nan 0.000 0.543 27 L N 3.102 124.462 121.223 0.228 0.000 2.317 27 L HA 0.394 4.720 4.340 -0.023 0.000 0.281 27 L C -2.233 174.734 176.870 0.161 0.000 1.024 27 L CA -2.139 52.850 54.840 0.249 0.000 0.810 27 L CB 1.913 44.117 42.059 0.242 0.000 1.240 27 L HN 0.010 nan 8.230 nan 0.000 0.427 28 P HA 0.131 nan 4.420 nan 0.000 0.285 28 P C -0.501 176.873 177.300 0.124 0.000 1.259 28 P CA -0.293 62.875 63.100 0.114 0.000 0.794 28 P CB 1.148 32.906 31.700 0.097 0.000 0.940 29 N N 0.534 119.305 118.700 0.118 0.000 2.727 29 N HA -0.178 4.548 4.740 -0.023 0.000 0.251 29 N C -1.271 174.361 175.510 0.204 0.000 1.040 29 N CA 0.416 53.553 53.050 0.145 0.000 0.712 29 N CB -1.677 36.887 38.487 0.128 0.000 0.912 29 N HN 0.546 nan 8.380 nan 0.000 0.545 30 C N 0.858 120.269 119.300 0.185 0.000 2.369 30 C HA 0.806 5.252 4.460 -0.023 0.000 0.322 30 C C 0.423 175.517 174.990 0.173 0.000 1.258 30 C CA -0.267 58.868 59.018 0.194 0.000 1.487 30 C CB 0.828 28.666 27.740 0.163 0.000 2.165 30 C HN 0.515 nan 8.230 nan 0.000 0.483 31 S N 2.550 118.349 115.700 0.166 0.000 2.664 31 S HA 0.853 5.309 4.470 -0.023 0.000 0.304 31 S C -1.012 173.583 174.600 -0.008 0.000 1.099 31 S CA -0.516 57.748 58.200 0.106 0.000 1.003 31 S CB 1.852 65.166 63.200 0.190 0.000 1.092 31 S HN 0.710 nan 8.310 nan 0.000 0.525 32 V N 2.238 122.156 119.914 0.006 0.000 2.638 32 V HA 0.546 4.652 4.120 -0.023 0.000 0.306 32 V C -1.025 175.079 176.094 0.016 0.000 1.052 32 V CA -0.511 61.789 62.300 0.000 0.000 0.885 32 V CB 1.613 33.457 31.823 0.035 0.000 0.999 32 V HN 0.727 nan 8.190 nan 0.000 0.424 33 I N 2.704 123.280 120.570 0.011 0.000 2.436 33 I HA 0.501 4.657 4.170 -0.023 0.000 0.289 33 I C -0.131 176.050 176.117 0.105 0.000 1.010 33 I CA -0.300 61.044 61.300 0.073 0.000 1.098 33 I CB 2.214 40.229 38.000 0.025 0.000 1.266 33 I HN 0.479 nan 8.210 nan 0.000 0.434 34 S N 4.147 119.951 115.700 0.173 0.000 2.437 34 S HA 0.162 4.618 4.470 -0.023 0.000 0.305 34 S C 0.667 175.427 174.600 0.268 0.000 1.109 34 S CA -0.522 57.782 58.200 0.174 0.000 1.099 34 S CB 1.739 65.026 63.200 0.145 0.000 1.004 34 S HN 0.721 nan 8.310 nan 0.000 0.475 35 Q N 2.111 122.027 119.800 0.193 0.000 2.437 35 Q HA -0.141 4.185 4.340 -0.023 0.000 0.210 35 Q C 0.365 176.496 176.000 0.219 0.000 0.972 35 Q CA 1.306 57.211 55.803 0.170 0.000 0.903 35 Q CB 0.080 28.833 28.738 0.025 0.000 0.967 35 Q HN 0.664 nan 8.270 nan 0.000 0.486 36 D N 0.515 121.081 120.400 0.277 0.000 2.317 36 D HA -0.093 4.533 4.640 -0.023 0.000 0.211 36 D C 0.594 177.105 176.300 0.352 0.000 0.966 36 D CA 0.504 54.750 54.000 0.410 0.000 0.876 36 D CB 0.128 41.167 40.800 0.398 0.000 0.927 36 D HN 0.344 nan 8.370 nan 0.000 0.519 37 D N -0.136 120.373 120.400 0.182 0.000 2.363 37 D HA -0.030 4.596 4.640 -0.023 0.000 0.226 37 D C 0.478 176.514 176.300 -0.439 0.000 1.020 37 D CA 0.294 54.229 54.000 -0.109 0.000 0.892 37 D CB 0.056 40.717 40.800 -0.231 0.000 0.900 37 D HN 0.268 nan 8.370 nan 0.000 0.531 38 F N -0.361 119.624 119.950 0.060 0.000 2.855 38 F HA 0.257 4.769 4.527 -0.025 0.000 0.317 38 F C 0.258 176.052 175.800 -0.009 0.000 1.169 38 F CA -0.638 57.363 58.000 0.001 0.000 1.299 38 F CB -0.045 38.908 39.000 -0.079 0.000 0.962 38 F HN -0.278 nan 8.300 nan 0.000 0.506 39 F N 1.292 121.337 119.950 0.158 0.000 2.389 39 F HA 0.308 4.820 4.527 -0.025 0.000 0.337 39 F C 1.048 176.922 175.800 0.124 0.000 1.112 39 F CA -0.530 57.578 58.000 0.181 0.000 1.192 39 F CB 0.721 39.854 39.000 0.222 0.000 1.185 39 F HN -0.154 nan 8.300 nan 0.000 0.552 40 K N 3.852 124.451 120.400 0.331 0.000 2.180 40 K HA 0.204 4.511 4.320 -0.023 0.000 0.251 40 K C -2.253 174.458 176.600 0.184 0.000 1.014 40 K CA -1.467 54.934 56.287 0.190 0.000 0.913 40 K CB -0.027 32.549 32.500 0.126 0.000 1.008 40 K HN 0.306 nan 8.250 nan 0.000 0.490 41 P HA -0.044 nan 4.420 nan 0.000 0.272 41 P C 0.096 177.447 177.300 0.085 0.000 1.230 41 P CA 0.154 63.312 63.100 0.096 0.000 0.788 41 P CB 0.740 32.477 31.700 0.061 0.000 0.949 42 E N 1.179 121.436 120.200 0.094 0.000 2.147 42 E HA -0.221 4.115 4.350 -0.023 0.000 0.199 42 E C 1.718 178.338 176.600 0.032 0.000 1.005 42 E CA 2.027 58.481 56.400 0.090 0.000 0.810 42 E CB -0.169 29.585 29.700 0.091 0.000 0.736 42 E HN 0.528 nan 8.360 nan 0.000 0.460 43 S N -0.314 115.403 115.700 0.029 0.000 2.507 43 S HA -0.096 4.360 4.470 -0.023 0.000 0.235 43 S C 1.433 176.037 174.600 0.007 0.000 0.988 43 S CA 0.819 59.028 58.200 0.015 0.000 0.944 43 S CB 0.019 63.230 63.200 0.018 0.000 0.762 43 S HN 0.283 nan 8.310 nan 0.000 0.526 44 E N 0.049 120.253 120.200 0.007 0.000 2.472 44 E HA 0.224 4.560 4.350 -0.023 0.000 0.196 44 E C -0.130 176.452 176.600 -0.030 0.000 1.033 44 E CA -0.243 56.158 56.400 0.002 0.000 0.886 44 E CB 0.262 29.977 29.700 0.024 0.000 0.944 44 E HN 0.443 nan 8.360 nan 0.000 0.492 45 I N 1.795 122.317 120.570 -0.080 0.000 2.764 45 I HA 0.137 4.294 4.170 -0.023 0.000 0.294 45 I C 0.576 176.627 176.117 -0.110 0.000 1.045 45 I CA 0.064 61.257 61.300 -0.177 0.000 1.340 45 I CB 0.613 38.342 38.000 -0.452 0.000 1.436 45 I HN -0.062 nan 8.210 nan 0.000 0.567 46 E N 1.384 121.524 120.200 -0.101 0.000 2.299 46 E HA 0.474 4.810 4.350 -0.023 0.000 0.265 46 E C -0.679 175.903 176.600 -0.029 0.000 0.911 46 E CA -0.746 55.629 56.400 -0.042 0.000 0.789 46 E CB 2.195 31.889 29.700 -0.011 0.000 1.246 46 E HN 0.646 nan 8.360 nan 0.000 0.427 47 T N -0.789 113.764 114.554 -0.001 0.000 2.797 47 T HA 0.312 4.648 4.350 -0.023 0.000 0.279 47 T C -0.251 174.471 174.700 0.037 0.000 0.991 47 T CA -1.091 61.024 62.100 0.025 0.000 0.979 47 T CB 0.946 69.824 68.868 0.017 0.000 0.943 47 T HN 0.433 nan 8.240 nan 0.000 0.444 48 D N 2.767 123.211 120.400 0.073 0.000 2.380 48 D HA 0.190 4.816 4.640 -0.023 0.000 0.254 48 D C 1.280 177.601 176.300 0.035 0.000 1.288 48 D CA -0.694 53.351 54.000 0.076 0.000 1.008 48 D CB 0.647 41.532 40.800 0.142 0.000 1.099 48 D HN 0.604 nan 8.370 nan 0.000 0.537 49 K N -0.542 119.878 120.400 0.034 0.000 2.077 49 K HA -0.184 4.122 4.320 -0.023 0.000 0.213 49 K C 1.122 177.700 176.600 -0.037 0.000 1.051 49 K CA 1.698 57.989 56.287 0.006 0.000 0.929 49 K CB -0.470 32.043 32.500 0.021 0.000 0.715 49 K HN 0.381 nan 8.250 nan 0.000 0.451 50 N N 0.379 119.041 118.700 -0.064 0.000 2.362 50 N HA 0.032 4.758 4.740 -0.023 0.000 0.204 50 N C 0.258 175.527 175.510 -0.400 0.000 1.166 50 N CA 0.859 53.783 53.050 -0.210 0.000 0.831 50 N CB 0.818 39.173 38.487 -0.219 0.000 1.008 50 N HN 0.401 nan 8.380 nan 0.000 0.472 51 G N 1.116 109.786 108.800 -0.217 0.000 2.351 51 G HA2 -0.279 3.667 3.960 -0.023 0.000 0.297 51 G HA3 -0.279 3.667 3.960 -0.023 0.000 0.297 51 G C -0.554 174.236 174.900 -0.184 0.000 1.054 51 G CA -0.299 44.693 45.100 -0.180 0.000 1.123 51 G HN 0.400 nan 8.290 nan 0.000 0.512 52 F N -0.303 119.682 119.950 0.059 0.000 2.477 52 F HA 0.464 4.978 4.527 -0.023 0.000 0.335 52 F C 0.991 176.793 175.800 0.004 0.000 1.130 52 F CA -1.319 56.744 58.000 0.104 0.000 0.948 52 F CB 1.421 40.481 39.000 0.101 0.000 1.154 52 F HN -0.009 nan 8.300 nan 0.000 0.439 53 L N 4.738 126.118 121.223 0.262 0.000 2.513 53 L HA 0.038 4.364 4.340 -0.023 0.000 0.272 53 L C 0.310 177.145 176.870 -0.059 0.000 1.187 53 L CA -0.279 54.618 54.840 0.096 0.000 0.895 53 L CB 0.381 42.550 42.059 0.183 0.000 1.147 53 L HN 0.500 nan 8.230 nan 0.000 0.483 54 Q N 4.519 124.240 119.800 -0.131 0.000 2.815 54 Q HA 0.015 4.342 4.340 -0.023 0.000 0.235 54 Q C -0.106 175.958 176.000 0.107 0.000 1.354 54 Q CA 0.362 56.135 55.803 -0.050 0.000 0.953 54 Q CB -0.088 28.679 28.738 0.048 0.000 1.613 54 Q HN 0.573 nan 8.270 nan 0.000 0.572 55 Y N -0.437 120.087 120.300 0.374 0.000 2.503 55 Y HA 0.019 4.556 4.550 -0.022 0.000 0.277 55 Y C 0.570 176.821 175.900 0.585 0.000 1.102 55 Y CA 0.129 58.490 58.100 0.435 0.000 1.261 55 Y CB 0.890 39.494 38.460 0.240 0.000 1.096 55 Y HN 0.313 nan 8.280 nan 0.000 0.546 56 D N 0.653 121.498 120.400 0.742 0.000 3.060 56 D HA 0.170 4.796 4.640 -0.023 0.000 0.245 56 D C -0.788 175.690 176.300 0.296 0.000 1.274 56 D CA 0.290 54.596 54.000 0.510 0.000 0.864 56 D CB -0.042 40.807 40.800 0.081 0.000 1.073 56 D HN 0.001 nan 8.370 nan 0.000 0.473 57 V N -3.164 116.934 119.914 0.306 0.000 3.049 57 V HA 0.312 4.418 4.120 -0.023 0.000 0.309 57 V C 1.081 177.217 176.094 0.070 0.000 1.148 57 V CA -1.016 61.362 62.300 0.129 0.000 0.990 57 V CB 1.727 33.638 31.823 0.148 0.000 1.039 57 V HN -0.054 nan 8.190 nan 0.000 0.430 58 L N 0.032 121.244 121.223 -0.018 0.000 2.187 58 L HA -0.105 4.221 4.340 -0.023 0.000 0.213 58 L C 2.284 179.149 176.870 -0.009 0.000 1.100 58 L CA 1.533 56.338 54.840 -0.059 0.000 0.765 58 L CB -0.264 41.787 42.059 -0.014 0.000 0.904 58 L HN 0.856 nan 8.230 nan 0.000 0.437 59 E N 0.093 120.317 120.200 0.041 0.000 2.338 59 E HA -0.121 4.215 4.350 -0.023 0.000 0.197 59 E C 1.908 178.543 176.600 0.058 0.000 1.007 59 E CA 0.925 57.355 56.400 0.049 0.000 0.849 59 E CB -0.159 29.575 29.700 0.057 0.000 0.774 59 E HN 0.417 nan 8.360 nan 0.000 0.506 60 A N -0.195 122.683 122.820 0.095 0.000 2.275 60 A HA 0.240 4.546 4.320 -0.023 0.000 0.212 60 A C 0.185 177.870 177.584 0.168 0.000 1.201 60 A CA 0.104 52.233 52.037 0.154 0.000 0.843 60 A CB 0.012 19.185 19.000 0.288 0.000 0.873 60 A HN 0.106 nan 8.150 nan 0.000 0.492 61 L N 0.192 121.429 121.223 0.023 0.000 2.381 61 L HA 0.401 4.727 4.340 -0.023 0.000 0.268 61 L C -0.237 176.623 176.870 -0.017 0.000 0.997 61 L CA -0.807 54.001 54.840 -0.054 0.000 0.818 61 L CB 1.478 43.385 42.059 -0.252 0.000 1.310 61 L HN 0.039 nan 8.230 nan 0.000 0.416 69 A N 2.017 124.871 122.820 0.057 0.000 1.972 69 A HA 0.171 4.477 4.320 -0.023 0.000 0.219 69 A C 1.835 179.490 177.584 0.118 0.000 1.169 69 A CA 1.595 53.706 52.037 0.123 0.000 0.635 69 A CB -0.795 18.324 19.000 0.199 0.000 0.810 69 A HN 0.641 nan 8.150 nan 0.000 0.446 70 I N -0.549 120.042 120.570 0.035 0.000 2.353 70 I HA -0.161 3.995 4.170 -0.023 0.000 0.248 70 I C 2.551 178.755 176.117 0.144 0.000 1.119 70 I CA 1.177 62.514 61.300 0.062 0.000 1.417 70 I CB -0.274 37.688 38.000 -0.063 0.000 1.078 70 I HN 0.208 nan 8.210 nan 0.000 0.421 71 S N 0.254 116.001 115.700 0.079 0.000 2.368 71 S HA -0.176 4.280 4.470 -0.023 0.000 0.224 71 S C 2.210 176.865 174.600 0.093 0.000 1.029 71 S CA 1.335 59.577 58.200 0.070 0.000 0.988 71 S CB -0.437 62.782 63.200 0.032 0.000 0.838 71 S HN 0.476 nan 8.310 nan 0.000 0.462 72 C N 0.237 119.601 119.300 0.108 0.000 2.413 72 C HA -0.070 4.376 4.460 -0.023 0.000 0.276 72 C C 1.634 176.687 174.990 0.105 0.000 1.236 72 C CA -0.469 58.608 59.018 0.098 0.000 1.735 72 C CB -1.162 26.646 27.740 0.113 0.000 2.031 72 C HN 0.746 nan 8.230 nan 0.000 0.474 76 S N 0.924 116.514 115.700 -0.183 0.000 2.481 76 S HA 0.213 4.669 4.470 -0.023 0.000 0.231 76 S C 1.977 176.396 174.600 -0.302 0.000 0.996 76 S CA 0.755 58.891 58.200 -0.108 0.000 0.942 76 S CB -0.093 63.069 63.200 -0.063 0.000 0.768 76 S HN 0.605 nan 8.310 nan 0.000 0.520 77 A N 2.476 124.970 122.820 -0.543 0.000 2.016 77 A HA 0.118 4.424 4.320 -0.023 0.000 0.217 77 A C 2.065 179.365 177.584 -0.474 0.000 1.162 77 A CA 0.423 52.079 52.037 -0.634 0.000 0.662 77 A CB -0.466 17.873 19.000 -1.102 0.000 0.812 77 A HN 0.620 nan 8.150 nan 0.000 0.450 78 R N 0.227 120.367 120.500 -0.599 0.000 2.386 78 R HA 0.079 4.405 4.340 -0.023 0.000 0.216 78 R C -0.460 175.449 176.300 -0.652 0.000 1.119 78 R CA 0.308 56.066 56.100 -0.569 0.000 1.158 78 R CB -0.388 29.575 30.300 -0.562 0.000 1.057 78 R HN 0.582 nan 8.270 nan 0.000 0.489 93 P HA 0.400 nan 4.420 nan 0.000 0.271 93 P C -1.075 176.522 177.300 0.494 0.000 1.216 93 P CA 0.210 63.484 63.100 0.290 0.000 0.771 93 P CB 0.523 32.286 31.700 0.106 0.000 0.864 94 I N 3.453 124.322 120.570 0.499 0.000 2.465 94 I HA 0.384 4.540 4.170 -0.023 0.000 0.291 94 I C -0.634 175.591 176.117 0.181 0.000 1.014 94 I CA -0.951 60.579 61.300 0.384 0.000 1.093 94 I CB 1.862 40.036 38.000 0.290 0.000 1.267 94 I HN 0.134 nan 8.210 nan 0.000 0.431 95 L N 8.065 129.195 121.223 -0.155 0.000 2.349 95 L HA 0.597 4.923 4.340 -0.023 0.000 0.278 95 L C -0.981 175.777 176.870 -0.187 0.000 0.996 95 L CA -0.120 54.394 54.840 -0.544 0.000 0.825 95 L CB 1.343 42.541 42.059 -1.435 0.000 1.243 95 L HN 0.399 nan 8.230 nan 0.000 0.412 96 I N 6.517 127.029 120.570 -0.096 0.000 2.312 96 I HA 0.358 4.514 4.170 -0.023 0.000 0.290 96 I C -0.472 175.652 176.117 0.012 0.000 1.008 96 I CA -0.319 60.995 61.300 0.024 0.000 1.226 96 I CB 1.171 39.211 38.000 0.065 0.000 1.371 96 I HN 0.496 nan 8.210 nan 0.000 0.468 97 I N 6.697 127.318 120.570 0.085 0.000 2.307 97 I HA 0.185 4.341 4.170 -0.023 0.000 0.289 97 I C -0.113 176.062 176.117 0.097 0.000 1.021 97 I CA -0.505 60.862 61.300 0.113 0.000 1.224 97 I CB 0.970 39.135 38.000 0.274 0.000 1.376 97 I HN 0.587 nan 8.210 nan 0.000 0.470 98 E N 5.761 126.001 120.200 0.068 0.000 2.179 98 E HA 0.881 5.217 4.350 -0.023 0.000 0.275 98 E C -0.429 176.203 176.600 0.054 0.000 0.945 98 E CA -0.763 55.665 56.400 0.047 0.000 0.792 98 E CB 2.097 31.829 29.700 0.054 0.000 1.125 98 E HN 0.658 nan 8.360 nan 0.000 0.397 99 G N 1.682 110.495 108.800 0.021 0.000 2.596 99 G HA2 0.281 4.227 3.960 -0.023 0.000 0.296 99 G HA3 0.281 4.227 3.960 -0.023 0.000 0.296 99 G C -0.495 174.418 174.900 0.022 0.000 1.513 99 G CA -0.602 44.533 45.100 0.060 0.000 0.851 99 G HN 0.683 nan 8.290 nan 0.000 0.548 100 F N 0.069 119.964 119.950 -0.091 0.000 2.748 100 F HA 0.579 5.091 4.527 -0.024 0.000 0.299 100 F C 0.373 175.991 175.800 -0.303 0.000 1.154 100 F CA -0.032 57.905 58.000 -0.106 0.000 1.446 100 F CB 0.328 39.312 39.000 -0.026 0.000 1.112 100 F HN 0.211 nan 8.300 nan 0.000 0.584 101 L N 1.684 122.286 121.223 -1.034 0.000 2.457 101 L HA 0.393 4.719 4.340 -0.023 0.000 0.259 101 L C -0.464 176.063 176.870 -0.571 0.000 1.377 101 L CA -0.154 53.940 54.840 -1.245 0.000 0.887 101 L CB 1.172 42.309 42.059 -1.536 0.000 1.085 101 L HN 0.232 nan 8.230 nan 0.000 0.509 102 L N 0.586 121.649 121.223 -0.267 0.000 2.600 102 L HA 0.229 4.555 4.340 -0.023 0.000 0.213 102 L C 0.854 177.980 176.870 0.427 0.000 1.045 102 L CA 0.273 55.116 54.840 0.005 0.000 0.863 102 L CB -0.069 41.903 42.059 -0.147 0.000 1.189 102 L HN 0.280 nan 8.230 nan 0.000 0.484 103 F N 1.537 121.837 119.950 0.583 0.000 2.816 103 F HA 0.021 4.534 4.527 -0.024 0.000 0.302 103 F C 1.663 177.762 175.800 0.499 0.000 1.178 103 F CA -0.093 58.269 58.000 0.603 0.000 1.421 103 F CB -0.954 38.253 39.000 0.344 0.000 1.114 103 F HN 0.325 nan 8.300 nan 0.000 0.573 104 N N -1.268 117.805 118.700 0.622 0.000 2.171 104 N HA -0.061 4.665 4.740 -0.023 0.000 0.212 104 N C -0.385 175.329 175.510 0.340 0.000 1.184 104 N CA -0.157 53.147 53.050 0.424 0.000 0.888 104 N CB -0.471 38.282 38.487 0.443 0.000 1.038 104 N HN 0.218 nan 8.380 nan 0.000 0.517 105 Y N 2.951 123.387 120.300 0.226 0.000 2.700 105 Y HA 0.351 4.887 4.550 -0.023 0.000 0.333 105 Y C 1.026 176.990 175.900 0.108 0.000 1.036 105 Y CA -0.985 57.180 58.100 0.109 0.000 1.287 105 Y CB 0.674 39.161 38.460 0.044 0.000 1.132 105 Y HN -0.257 nan 8.280 nan 0.000 0.510 106 K N 3.934 124.221 120.400 -0.189 0.000 2.097 106 K HA -0.194 4.112 4.320 -0.023 0.000 0.214 106 K C -0.814 175.613 176.600 -0.288 0.000 1.052 106 K CA 1.839 58.020 56.287 -0.177 0.000 0.932 106 K CB -1.652 30.746 32.500 -0.170 0.000 0.716 106 K HN 0.528 nan 8.250 nan 0.000 0.455 107 P HA -0.088 nan 4.420 nan 0.000 0.221 107 P C 1.347 178.459 177.300 -0.314 0.000 1.145 107 P CA 0.962 63.838 63.100 -0.374 0.000 0.795 107 P CB 0.032 31.487 31.700 -0.409 0.000 0.775 108 L N -1.335 119.711 121.223 -0.295 0.000 2.375 108 L HA -0.046 4.280 4.340 -0.023 0.000 0.215 108 L C 1.695 178.009 176.870 -0.926 0.000 1.108 108 L CA 0.681 55.164 54.840 -0.595 0.000 0.830 108 L CB -0.680 41.063 42.059 -0.526 0.000 0.959 108 L HN -0.101 nan 8.230 nan 0.000 0.457 109 D N -0.023 120.045 120.400 -0.553 0.000 2.149 109 D HA -0.211 4.415 4.640 -0.023 0.000 0.194 109 D C 1.820 177.667 176.300 -0.755 0.000 1.001 109 D CA 2.060 55.609 54.000 -0.752 0.000 0.849 109 D CB -0.372 40.217 40.800 -0.351 0.000 0.939 109 D HN 0.340 nan 8.370 nan 0.000 0.449 110 T N -2.311 111.940 114.554 -0.505 0.000 3.278 110 T HA 0.308 4.644 4.350 -0.023 0.000 0.251 110 T C 1.533 176.007 174.700 -0.377 0.000 1.039 110 T CA -0.161 61.717 62.100 -0.370 0.000 0.935 110 T CB -0.247 68.477 68.868 -0.240 0.000 1.034 110 T HN 0.143 nan 8.240 nan 0.000 0.575 111 I N -1.676 118.566 120.570 -0.548 0.000 4.338 111 I HA 0.308 4.464 4.170 -0.023 0.000 0.315 111 I C 0.214 176.110 176.117 -0.368 0.000 1.262 111 I CA -0.857 60.160 61.300 -0.472 0.000 1.298 111 I CB 0.470 38.125 38.000 -0.575 0.000 1.257 111 I HN 0.289 nan 8.210 nan 0.000 0.444 112 W N 2.921 124.018 121.300 -0.339 0.000 2.257 112 W HA 0.002 4.648 4.660 -0.023 0.000 0.337 112 W C 1.302 177.598 176.519 -0.371 0.000 1.321 112 W CA -0.366 56.774 57.345 -0.342 0.000 1.267 112 W CB 0.233 29.426 29.460 -0.446 0.000 1.187 112 W HN 0.028 nan 8.180 nan 0.000 0.565 113 N N 1.114 119.730 118.700 -0.139 0.000 2.407 113 N HA 0.088 4.814 4.740 -0.023 0.000 0.182 113 N C -0.188 175.125 175.510 -0.327 0.000 1.079 113 N CA 0.360 53.150 53.050 -0.433 0.000 0.882 113 N CB 0.456 38.273 38.487 -1.116 0.000 1.106 113 N HN 0.299 nan 8.380 nan 0.000 0.461 114 R N -0.094 120.277 120.500 -0.216 0.000 2.536 114 R HA 0.332 4.658 4.340 -0.023 0.000 0.269 114 R C -1.787 174.327 176.300 -0.310 0.000 1.113 114 R CA -0.209 55.778 56.100 -0.189 0.000 0.948 114 R CB 1.288 31.619 30.300 0.052 0.000 1.237 114 R HN -0.198 nan 8.270 nan 0.000 0.441 115 S N 3.144 118.534 115.700 -0.516 0.000 2.502 115 S HA 0.591 5.047 4.470 -0.023 0.000 0.304 115 S C -1.425 172.781 174.600 -0.656 0.000 1.097 115 S CA -0.600 57.250 58.200 -0.583 0.000 1.045 115 S CB 0.867 63.614 63.200 -0.756 0.000 1.019 115 S HN 0.426 nan 8.310 nan 0.000 0.481 116 Y N 1.152 121.453 120.300 0.001 0.000 2.446 116 Y HA 0.635 5.174 4.550 -0.018 0.000 0.345 116 Y C -0.760 175.246 175.900 0.177 0.000 0.984 116 Y CA -1.016 57.106 58.100 0.036 0.000 1.058 116 Y CB 1.511 40.000 38.460 0.048 0.000 1.220 116 Y HN 0.689 nan 8.280 nan 0.000 0.455 117 F N 4.031 124.015 119.950 0.057 0.000 2.553 117 F HA 0.539 5.053 4.527 -0.021 0.000 0.335 117 F C -1.492 174.391 175.800 0.139 0.000 1.148 117 F CA -0.835 57.206 58.000 0.067 0.000 0.963 117 F CB 0.734 39.599 39.000 -0.224 0.000 1.217 117 F HN 0.347 nan 8.300 nan 0.000 0.441 118 L N 5.532 126.598 121.223 -0.262 0.000 2.319 118 L HA 0.404 4.730 4.340 -0.023 0.000 0.280 118 L C -0.007 176.820 176.870 -0.072 0.000 1.099 118 L CA 0.032 54.817 54.840 -0.092 0.000 0.828 118 L CB 1.197 43.197 42.059 -0.098 0.000 1.150 118 L HN 0.582 nan 8.230 nan 0.000 0.442 119 T N 4.407 119.065 114.554 0.173 0.000 2.807 119 T HA 0.633 4.969 4.350 -0.023 0.000 0.279 119 T C -0.788 174.020 174.700 0.180 0.000 0.993 119 T CA -0.340 61.920 62.100 0.266 0.000 0.970 119 T CB 1.841 70.952 68.868 0.405 0.000 0.950 119 T HN 0.233 nan 8.240 nan 0.000 0.441 120 I N 4.282 124.957 120.570 0.175 0.000 2.686 120 I HA 0.506 4.662 4.170 -0.023 0.000 0.295 120 I C -2.494 173.747 176.117 0.207 0.000 1.114 120 I CA -2.389 58.996 61.300 0.142 0.000 1.038 120 I CB 2.100 40.148 38.000 0.078 0.000 1.238 120 I HN 0.395 nan 8.210 nan 0.000 0.420 121 P HA 0.047 nan 4.420 nan 0.000 0.268 121 P C 0.063 177.410 177.300 0.079 0.000 1.208 121 P CA 0.173 63.370 63.100 0.163 0.000 0.777 121 P CB 0.270 32.027 31.700 0.095 0.000 0.875 122 Y N 2.112 122.336 120.300 -0.126 0.000 2.151 122 Y HA -0.301 4.236 4.550 -0.022 0.000 0.284 122 Y C 1.687 177.378 175.900 -0.349 0.000 1.166 122 Y CA 1.991 59.742 58.100 -0.582 0.000 1.163 122 Y CB -0.234 37.804 38.460 -0.703 0.000 0.974 122 Y HN 0.367 nan 8.280 nan 0.000 0.511 123 E N -0.012 120.040 120.200 -0.246 0.000 2.107 123 E HA -0.151 4.185 4.350 -0.023 0.000 0.191 123 E C 2.001 178.428 176.600 -0.287 0.000 0.982 123 E CA 1.280 57.510 56.400 -0.282 0.000 0.809 123 E CB -0.280 29.380 29.700 -0.067 0.000 0.756 123 E HN 0.454 nan 8.360 nan 0.000 0.459 124 E N 0.395 120.486 120.200 -0.182 0.000 2.072 124 E HA -0.119 4.217 4.350 -0.023 0.000 0.190 124 E C 1.928 178.421 176.600 -0.178 0.000 0.982 124 E CA 0.906 57.224 56.400 -0.137 0.000 0.803 124 E CB -0.668 28.999 29.700 -0.054 0.000 0.755 124 E HN 0.317 nan 8.360 nan 0.000 0.453 125 C N 0.653 119.845 119.300 -0.181 0.000 2.429 125 C HA -0.024 4.422 4.460 -0.023 0.000 0.277 125 C C 2.640 177.412 174.990 -0.364 0.000 1.262 125 C CA 1.532 60.473 59.018 -0.129 0.000 1.733 125 C CB -0.910 26.882 27.740 0.087 0.000 2.010 125 C HN 0.484 nan 8.230 nan 0.000 0.483 126 K N 0.120 120.059 120.400 -0.768 0.000 2.097 126 K HA -0.169 4.137 4.320 -0.023 0.000 0.206 126 K C 2.518 178.687 176.600 -0.718 0.000 1.049 126 K CA 1.299 56.773 56.287 -1.356 0.000 0.933 126 K CB -0.353 31.267 32.500 -1.467 0.000 0.717 126 K HN 0.550 nan 8.250 nan 0.000 0.442 127 R N 0.573 120.802 120.500 -0.452 0.000 2.061 127 R HA -0.078 4.248 4.340 -0.023 0.000 0.230 127 R C 2.298 178.477 176.300 -0.201 0.000 1.140 127 R CA 1.451 57.387 56.100 -0.273 0.000 0.940 127 R CB -0.094 30.088 30.300 -0.197 0.000 0.839 127 R HN 0.131 nan 8.270 nan 0.000 0.429 128 R N -0.006 120.395 120.500 -0.166 0.000 2.103 128 R HA -0.210 4.116 4.340 -0.023 0.000 0.242 128 R C 2.442 178.700 176.300 -0.070 0.000 1.142 128 R CA 1.903 57.944 56.100 -0.097 0.000 0.960 128 R CB -0.443 29.817 30.300 -0.066 0.000 0.858 128 R HN 0.132 nan 8.270 nan 0.000 0.439 129 R N 1.324 121.765 120.500 -0.100 0.000 2.103 129 R HA -0.135 4.191 4.340 -0.023 0.000 0.242 129 R C 2.095 178.415 176.300 0.034 0.000 1.142 129 R CA 2.234 58.335 56.100 0.001 0.000 0.960 129 R CB -0.446 29.779 30.300 -0.126 0.000 0.858 129 R HN 0.298 nan 8.270 nan 0.000 0.439 130 S N -1.556 114.092 115.700 -0.087 0.000 2.603 130 S HA -0.065 4.391 4.470 -0.023 0.000 0.229 130 S C 1.413 175.990 174.600 -0.038 0.000 0.972 130 S CA 0.870 59.037 58.200 -0.055 0.000 0.935 130 S CB -0.350 62.785 63.200 -0.109 0.000 0.769 130 S HN 0.565 nan 8.310 nan 0.000 0.536 131 T N -1.515 113.013 114.554 -0.044 0.000 3.086 131 T HA 0.300 4.636 4.350 -0.023 0.000 0.250 131 T C 0.490 175.149 174.700 -0.069 0.000 1.074 131 T CA -0.511 61.556 62.100 -0.055 0.000 0.988 131 T CB -0.141 68.690 68.868 -0.062 0.000 0.988 131 T HN 0.363 nan 8.240 nan 0.000 0.530 132 R N 1.161 121.622 120.500 -0.066 0.000 2.343 132 R HA 0.578 4.904 4.340 -0.023 0.000 0.320 132 R C -1.460 174.732 176.300 -0.181 0.000 0.956 132 R CA -0.585 55.400 56.100 -0.191 0.000 0.836 132 R CB 1.501 31.606 30.300 -0.324 0.000 1.151 132 R HN 0.103 nan 8.270 nan 0.000 0.450 133 V N 6.340 126.132 119.914 -0.204 0.000 2.389 133 V HA 0.203 4.309 4.120 -0.023 0.000 0.264 133 V C -0.311 175.654 176.094 -0.215 0.000 1.049 133 V CA -0.314 61.917 62.300 -0.115 0.000 0.932 133 V CB 0.070 31.840 31.823 -0.088 0.000 1.011 133 V HN 0.643 nan 8.190 nan 0.000 0.475 134 Y N 2.817 123.048 120.300 -0.115 0.000 2.344 134 Y HA 0.577 5.113 4.550 -0.022 0.000 0.330 134 Y C 0.547 176.342 175.900 -0.174 0.000 1.330 134 Y CA -0.586 57.415 58.100 -0.165 0.000 1.479 134 Y CB 0.701 39.034 38.460 -0.212 0.000 1.428 134 Y HN 0.520 nan 8.280 nan 0.000 0.544 135 Q N 2.338 122.111 119.800 -0.044 0.000 2.350 135 Q HA 0.381 4.707 4.340 -0.023 0.000 0.255 135 Q C -2.944 172.958 176.000 -0.165 0.000 0.951 135 Q CA -2.077 53.669 55.803 -0.095 0.000 0.751 135 Q CB 1.097 29.785 28.738 -0.083 0.000 1.296 135 Q HN 0.340 nan 8.270 nan 0.000 0.453 136 P HA 0.319 nan 4.420 nan 0.000 0.272 136 P C -2.544 174.673 177.300 -0.138 0.000 1.230 136 P CA -1.179 61.856 63.100 -0.108 0.000 0.788 136 P CB 0.096 31.757 31.700 -0.066 0.000 0.949 137 P HA 0.093 nan 4.420 nan 0.000 0.272 137 P C -0.520 176.688 177.300 -0.154 0.000 1.223 137 P CA 0.112 63.174 63.100 -0.063 0.000 0.784 137 P CB 0.189 31.869 31.700 -0.033 0.000 0.923 138 D N 0.604 120.939 120.400 -0.109 0.000 2.434 138 D HA 0.035 4.661 4.640 -0.023 0.000 0.252 138 D C 0.786 177.052 176.300 -0.056 0.000 1.185 138 D CA 0.552 54.459 54.000 -0.154 0.000 0.886 138 D CB 0.189 41.034 40.800 0.075 0.000 1.148 138 D HN 0.285 nan 8.370 nan 0.000 0.483 139 S N 2.724 118.370 115.700 -0.091 0.000 2.617 139 S HA 0.367 4.823 4.470 -0.023 0.000 0.259 139 S C -2.485 172.245 174.600 0.218 0.000 1.301 139 S CA -1.206 57.044 58.200 0.083 0.000 0.984 139 S CB 0.567 63.855 63.200 0.147 0.000 0.954 139 S HN 0.082 nan 8.310 nan 0.000 0.572 140 P HA 0.299 nan 4.420 nan 0.000 0.267 140 P C 0.740 178.227 177.300 0.312 0.000 1.209 140 P CA 1.050 64.270 63.100 0.200 0.000 0.763 140 P CB 0.206 31.986 31.700 0.133 0.000 0.816 141 G N 2.377 111.347 108.800 0.284 0.000 2.198 141 G HA2 -0.360 3.586 3.960 -0.023 0.000 0.260 141 G HA3 -0.360 3.586 3.960 -0.023 0.000 0.260 141 G C 0.689 175.790 174.900 0.334 0.000 1.025 141 G CA 0.312 45.599 45.100 0.311 0.000 0.769 141 G HN 0.526 nan 8.290 nan 0.000 0.507 142 Y N -0.245 120.164 120.300 0.181 0.000 2.200 142 Y HA 0.141 4.677 4.550 -0.024 0.000 0.290 142 Y C 2.325 178.172 175.900 -0.088 0.000 1.137 142 Y CA 1.940 60.014 58.100 -0.043 0.000 1.163 142 Y CB -0.463 38.036 38.460 0.066 0.000 0.988 142 Y HN 0.334 nan 8.280 nan 0.000 0.518 143 F N 1.255 121.179 119.950 -0.044 0.000 2.069 143 F HA -0.265 4.248 4.527 -0.023 0.000 0.298 143 F C 2.114 177.903 175.800 -0.018 0.000 1.113 143 F CA 2.454 60.411 58.000 -0.072 0.000 1.214 143 F CB -0.508 38.489 39.000 -0.004 0.000 0.978 143 F HN 0.084 nan 8.300 nan 0.000 0.474 144 D N -0.622 119.831 120.400 0.089 0.000 2.234 144 D HA -0.039 4.587 4.640 -0.023 0.000 0.205 144 D C 2.271 178.542 176.300 -0.048 0.000 0.962 144 D CA 1.280 55.327 54.000 0.079 0.000 0.855 144 D CB -0.451 40.480 40.800 0.217 0.000 0.951 144 D HN 0.478 nan 8.370 nan 0.000 0.500 145 G N -1.136 107.539 108.800 -0.210 0.000 2.744 145 G HA2 -0.122 3.824 3.960 -0.023 0.000 0.211 145 G HA3 -0.122 3.824 3.960 -0.023 0.000 0.211 145 G C 1.263 175.805 174.900 -0.597 0.000 1.146 145 G CA 0.357 45.236 45.100 -0.368 0.000 0.787 145 G HN 0.291 nan 8.290 nan 0.000 0.534 146 H N -1.996 116.572 119.070 -0.836 0.000 2.237 146 H HA 0.184 4.726 4.556 -0.024 0.000 0.187 146 H C 2.131 177.147 175.328 -0.521 0.000 0.879 146 H CA 0.588 56.215 56.048 -0.702 0.000 0.932 146 H CB 0.179 29.341 29.762 -0.999 0.000 1.159 146 H HN -0.059 nan 8.280 nan 0.000 0.388 147 V N 0.818 120.331 119.914 -0.668 0.000 2.237 147 V HA -0.241 3.866 4.120 -0.023 0.000 0.245 147 V C 2.306 178.176 176.094 -0.374 0.000 1.046 147 V CA 2.155 64.159 62.300 -0.492 0.000 1.007 147 V CB -0.795 30.793 31.823 -0.391 0.000 0.638 147 V HN 0.555 nan 8.190 nan 0.000 0.445 148 W N 1.270 122.140 121.300 -0.717 0.000 2.355 148 W HA -0.030 4.615 4.660 -0.025 0.000 0.309 148 W C -1.095 175.339 176.519 -0.142 0.000 1.206 148 W CA 0.801 57.909 57.345 -0.394 0.000 1.284 148 W CB -1.031 28.201 29.460 -0.380 0.000 1.145 148 W HN 0.281 nan 8.180 nan 0.000 0.502 152 L N 1.716 122.544 121.223 -0.658 0.000 2.131 152 L HA -0.133 4.193 4.340 -0.023 0.000 0.210 152 L C 2.346 178.986 176.870 -0.383 0.000 1.092 152 L CA 2.145 56.609 54.840 -0.626 0.000 0.759 152 L CB -0.348 41.456 42.059 -0.425 0.000 0.903 152 L HN 0.246 nan 8.230 nan 0.000 0.435 153 K N -0.525 119.730 120.400 -0.243 0.000 2.148 153 K HA -0.242 4.065 4.320 -0.023 0.000 0.204 153 K C 2.250 178.804 176.600 -0.076 0.000 1.050 153 K CA 1.234 57.441 56.287 -0.132 0.000 0.942 153 K CB -0.115 32.336 32.500 -0.083 0.000 0.724 153 K HN 0.176 nan 8.250 nan 0.000 0.446 154 Y N 1.074 121.232 120.300 -0.236 0.000 2.243 154 Y HA -0.005 4.530 4.550 -0.024 0.000 0.293 154 Y C 1.882 177.650 175.900 -0.221 0.000 1.124 154 Y CA 1.006 59.004 58.100 -0.170 0.000 1.159 154 Y CB -0.045 38.359 38.460 -0.094 0.000 1.008 154 Y HN -0.062 nan 8.280 nan 0.000 0.527 155 R N 0.764 120.944 120.500 -0.534 0.000 2.127 155 R HA -0.200 4.126 4.340 -0.023 0.000 0.238 155 R C 2.261 178.311 176.300 -0.417 0.000 1.134 155 R CA 1.637 57.370 56.100 -0.612 0.000 0.975 155 R CB -0.829 29.087 30.300 -0.639 0.000 0.865 155 R HN 0.584 nan 8.270 nan 0.000 0.447 156 Q N 0.355 119.973 119.800 -0.304 0.000 2.096 156 Q HA -0.050 4.276 4.340 -0.023 0.000 0.197 156 Q C 0.077 175.976 176.000 -0.168 0.000 0.964 156 Q CA 0.826 56.504 55.803 -0.209 0.000 0.838 156 Q CB 0.310 28.953 28.738 -0.159 0.000 0.906 156 Q HN 0.399 nan 8.270 nan 0.000 0.444 160 D N 1.029 121.339 120.400 -0.150 0.000 2.305 160 D HA 0.048 4.674 4.640 -0.023 0.000 0.206 160 D C 0.711 176.920 176.300 -0.151 0.000 0.974 160 D CA 0.196 54.127 54.000 -0.115 0.000 0.871 160 D CB 0.737 41.498 40.800 -0.065 0.000 0.947 160 D HN 0.273 nan 8.370 nan 0.000 0.516 161 I N 2.792 123.198 120.570 -0.272 0.000 2.996 161 I HA -0.165 3.991 4.170 -0.023 0.000 0.310 161 I C 1.999 177.899 176.117 -0.362 0.000 1.225 161 I CA 0.600 61.598 61.300 -0.503 0.000 1.442 161 I CB 0.672 38.122 38.000 -0.917 0.000 1.334 161 I HN 0.057 nan 8.210 nan 0.000 0.550 162 T N 2.741 117.196 114.554 -0.165 0.000 3.051 162 T HA -0.005 4.331 4.350 -0.023 0.000 0.255 162 T C 0.318 175.036 174.700 0.031 0.000 1.085 162 T CA -0.474 61.616 62.100 -0.016 0.000 1.109 162 T CB -0.036 68.895 68.868 0.105 0.000 0.921 162 T HN 0.682 nan 8.240 nan 0.000 0.488 163 W N 1.234 122.495 121.300 -0.065 0.000 2.181 163 W HA 0.683 5.328 4.660 -0.025 0.000 0.415 163 W C -0.043 176.401 176.519 -0.125 0.000 1.689 163 W CA -1.283 56.012 57.345 -0.083 0.000 1.859 163 W CB 0.521 29.939 29.460 -0.069 0.000 1.425 163 W HN -0.012 nan 8.180 nan 0.000 0.713 164 E N 1.054 121.270 120.200 0.027 0.000 2.109 164 E HA 0.363 4.699 4.350 -0.023 0.000 0.278 164 E C -1.517 174.952 176.600 -0.219 0.000 0.954 164 E CA -0.619 55.704 56.400 -0.129 0.000 0.779 164 E CB 1.354 31.030 29.700 -0.040 0.000 1.093 164 E HN 0.416 nan 8.360 nan 0.000 0.401 165 V N 5.166 124.837 119.914 -0.405 0.000 2.398 165 V HA 0.189 4.295 4.120 -0.023 0.000 0.286 165 V C -0.013 175.835 176.094 -0.410 0.000 1.026 165 V CA -0.813 61.153 62.300 -0.556 0.000 0.868 165 V CB 1.658 32.967 31.823 -0.857 0.000 0.982 165 V HN 0.509 nan 8.190 nan 0.000 0.443 166 V N 6.165 125.867 119.914 -0.353 0.000 2.389 166 V HA 0.270 4.377 4.120 -0.023 0.000 0.264 166 V C -0.441 175.641 176.094 -0.020 0.000 1.049 166 V CA -0.471 61.775 62.300 -0.091 0.000 0.932 166 V CB 0.192 32.016 31.823 0.003 0.000 1.011 166 V HN 0.679 nan 8.190 nan 0.000 0.475 167 Y N 5.491 125.876 120.300 0.142 0.000 2.335 167 Y HA 0.523 5.059 4.550 -0.023 0.000 0.331 167 Y C 0.347 176.368 175.900 0.202 0.000 1.094 167 Y CA -0.259 57.971 58.100 0.216 0.000 1.253 167 Y CB 0.749 39.305 38.460 0.160 0.000 1.203 167 Y HN 0.421 nan 8.280 nan 0.000 0.508 168 L N 2.887 124.307 121.223 0.329 0.000 2.342 168 L HA 0.384 4.710 4.340 -0.023 0.000 0.271 168 L C -0.626 176.365 176.870 0.202 0.000 1.008 168 L CA -1.131 53.841 54.840 0.219 0.000 0.818 168 L CB 1.683 43.833 42.059 0.152 0.000 1.296 168 L HN 0.484 nan 8.230 nan 0.000 0.427 169 D N 1.228 121.717 120.400 0.148 0.000 2.380 169 D HA 0.174 4.800 4.640 -0.023 0.000 0.230 169 D C 1.020 177.375 176.300 0.093 0.000 1.154 169 D CA -0.130 53.945 54.000 0.125 0.000 0.859 169 D CB 1.877 42.738 40.800 0.102 0.000 1.045 169 D HN 0.676 nan 8.370 nan 0.000 0.495 170 G N 2.365 111.218 108.800 0.089 0.000 2.559 170 G HA2 -0.215 3.731 3.960 -0.023 0.000 0.216 170 G HA3 -0.215 3.731 3.960 -0.023 0.000 0.216 170 G C 1.390 176.317 174.900 0.046 0.000 1.126 170 G CA 1.182 46.317 45.100 0.057 0.000 0.778 170 G HN 0.576 nan 8.290 nan 0.000 0.543 171 T N -1.690 112.896 114.554 0.053 0.000 3.067 171 T HA 0.196 4.532 4.350 -0.023 0.000 0.261 171 T C 1.234 175.954 174.700 0.034 0.000 1.110 171 T CA 0.138 62.261 62.100 0.039 0.000 1.113 171 T CB 0.122 69.016 68.868 0.043 0.000 0.917 171 T HN 0.163 nan 8.240 nan 0.000 0.499 172 K N 1.908 122.333 120.400 0.041 0.000 2.187 172 K HA 0.287 4.593 4.320 -0.023 0.000 0.247 172 K C 0.628 177.246 176.600 0.031 0.000 1.019 172 K CA -0.232 56.078 56.287 0.038 0.000 0.893 172 K CB 0.374 32.901 32.500 0.045 0.000 1.025 172 K HN 0.266 nan 8.250 nan 0.000 0.500 173 S N 0.372 116.089 115.700 0.029 0.000 2.566 173 S HA -0.101 4.355 4.470 -0.023 0.000 0.280 173 S C 1.221 175.840 174.600 0.031 0.000 1.343 173 S CA 0.126 58.340 58.200 0.025 0.000 1.036 173 S CB 0.751 63.967 63.200 0.026 0.000 0.866 173 S HN 0.690 nan 8.310 nan 0.000 0.526 174 E N 1.848 122.061 120.200 0.021 0.000 2.152 174 E HA -0.181 4.155 4.350 -0.023 0.000 0.192 174 E C 1.682 178.312 176.600 0.050 0.000 0.983 174 E CA 1.518 57.931 56.400 0.021 0.000 0.818 174 E CB -0.106 29.590 29.700 -0.007 0.000 0.758 174 E HN 0.930 nan 8.360 nan 0.000 0.467 175 E N -0.128 120.102 120.200 0.050 0.000 2.230 175 E HA -0.119 4.217 4.350 -0.023 0.000 0.192 175 E C 1.405 178.095 176.600 0.151 0.000 0.987 175 E CA 1.070 57.534 56.400 0.107 0.000 0.841 175 E CB -0.026 29.708 29.700 0.056 0.000 0.783 175 E HN 0.122 nan 8.360 nan 0.000 0.481 176 D N 1.025 121.476 120.400 0.084 0.000 2.117 176 D HA -0.070 4.556 4.640 -0.023 0.000 0.198 176 D C 1.898 178.231 176.300 0.055 0.000 0.982 176 D CA 0.911 54.948 54.000 0.061 0.000 0.828 176 D CB -0.046 40.780 40.800 0.043 0.000 0.967 176 D HN 0.168 nan 8.370 nan 0.000 0.464 177 L N -0.315 120.947 121.223 0.065 0.000 2.056 177 L HA -0.128 4.198 4.340 -0.023 0.000 0.207 177 L C 2.199 179.091 176.870 0.037 0.000 1.078 177 L CA 0.702 55.569 54.840 0.045 0.000 0.749 177 L CB -0.380 41.708 42.059 0.048 0.000 0.901 177 L HN 0.051 nan 8.230 nan 0.000 0.433 178 F N 0.778 120.696 119.950 -0.055 0.000 2.095 178 F HA -0.252 4.280 4.527 0.009 0.000 0.298 178 F C 2.120 177.898 175.800 -0.036 0.000 1.104 178 F CA 1.669 59.624 58.000 -0.076 0.000 1.232 178 F CB -0.373 38.561 39.000 -0.111 0.000 0.987 178 F HN -0.121 nan 8.300 nan 0.000 0.475 179 L N 0.043 121.108 121.223 -0.264 0.000 2.093 179 L HA -0.207 4.119 4.340 -0.023 0.000 0.208 179 L C 2.672 179.441 176.870 -0.168 0.000 1.085 179 L CA 1.634 56.297 54.840 -0.295 0.000 0.755 179 L CB -0.892 41.126 42.059 -0.069 0.000 0.904 179 L HN 0.325 nan 8.230 nan 0.000 0.435 180 Q N 0.054 119.795 119.800 -0.098 0.000 2.061 180 Q HA -0.193 4.133 4.340 -0.023 0.000 0.204 180 Q C 2.196 178.147 176.000 -0.083 0.000 0.984 180 Q CA 2.072 57.842 55.803 -0.055 0.000 0.846 180 Q CB 0.072 28.801 28.738 -0.014 0.000 0.902 180 Q HN 0.362 nan 8.270 nan 0.000 0.421 181 V N -0.051 119.761 119.914 -0.169 0.000 2.379 181 V HA -0.231 3.875 4.120 -0.023 0.000 0.245 181 V C 1.970 177.988 176.094 -0.126 0.000 1.044 181 V CA 1.816 63.959 62.300 -0.261 0.000 1.036 181 V CB -0.870 30.675 31.823 -0.462 0.000 0.664 181 V HN 0.468 nan 8.190 nan 0.000 0.453 182 Y N 1.147 121.213 120.300 -0.390 0.000 2.165 182 Y HA -0.302 4.243 4.550 -0.009 0.000 0.286 182 Y C 2.652 178.417 175.900 -0.225 0.000 1.155 182 Y CA 2.076 59.941 58.100 -0.392 0.000 1.164 182 Y CB 0.158 38.152 38.460 -0.777 0.000 0.978 182 Y HN 0.360 nan 8.280 nan 0.000 0.513 183 E N -0.225 119.874 120.200 -0.167 0.000 2.007 183 E HA -0.276 4.060 4.350 -0.023 0.000 0.194 183 E C 1.842 178.365 176.600 -0.128 0.000 0.999 183 E CA 1.323 57.616 56.400 -0.179 0.000 0.811 183 E CB -0.354 29.290 29.700 -0.093 0.000 0.762 183 E HN 0.405 nan 8.360 nan 0.000 0.450 184 D N 0.553 120.928 120.400 -0.041 0.000 2.172 184 D HA -0.193 4.433 4.640 -0.023 0.000 0.196 184 D C 1.786 178.107 176.300 0.035 0.000 0.999 184 D CA 0.825 54.847 54.000 0.037 0.000 0.856 184 D CB -0.058 40.833 40.800 0.151 0.000 0.934 184 D HN 0.001 nan 8.370 nan 0.000 0.453 185 L N 0.149 121.373 121.223 0.002 0.000 2.141 185 L HA 0.017 4.343 4.340 -0.023 0.000 0.209 185 L C 2.151 178.908 176.870 -0.188 0.000 1.094 185 L CA 1.093 55.912 54.840 -0.036 0.000 0.763 185 L CB -0.301 41.763 42.059 0.008 0.000 0.908 185 L HN 0.228 nan 8.230 nan 0.000 0.437 186 I N -1.868 118.567 120.570 -0.225 0.000 2.876 186 I HA -0.154 4.002 4.170 -0.023 0.000 0.264 186 I C 1.458 177.481 176.117 -0.157 0.000 1.204 186 I CA 0.407 61.564 61.300 -0.238 0.000 1.485 186 I CB -0.204 37.613 38.000 -0.305 0.000 1.103 186 I HN 0.238 nan 8.210 nan 0.000 0.446 187 Q N 0.687 120.420 119.800 -0.111 0.000 2.282 187 Q HA 0.032 4.358 4.340 -0.023 0.000 0.205 187 Q C 1.086 177.067 176.000 -0.031 0.000 0.915 187 Q CA 0.305 56.072 55.803 -0.060 0.000 0.949 187 Q CB 0.380 29.096 28.738 -0.035 0.000 1.035 187 Q HN 0.399 nan 8.270 nan 0.000 0.484 188 E N -0.659 119.504 120.200 -0.062 0.000 2.467 188 E HA 0.103 4.439 4.350 -0.023 0.000 0.213 188 E C 1.442 177.973 176.600 -0.116 0.000 0.823 188 E CA 0.133 56.522 56.400 -0.017 0.000 1.233 188 E CB 0.502 30.251 29.700 0.082 0.000 1.233 188 E HN 0.285 nan 8.360 nan 0.000 0.585 189 L N 0.838 121.914 121.223 -0.246 0.000 2.341 189 L HA 0.106 4.432 4.340 -0.023 0.000 0.214 189 L C 2.379 179.177 176.870 -0.120 0.000 1.115 189 L CA 0.703 55.389 54.840 -0.256 0.000 0.820 189 L CB -0.251 41.628 42.059 -0.300 0.000 0.944 189 L HN 0.027 nan 8.230 nan 0.000 0.452 190 A N 0.265 123.027 122.820 -0.097 0.000 1.978 190 A HA -0.191 4.115 4.320 -0.023 0.000 0.220 190 A C 1.963 179.528 177.584 -0.031 0.000 1.170 190 A CA 1.367 53.368 52.037 -0.059 0.000 0.636 190 A CB -0.246 18.721 19.000 -0.054 0.000 0.810 190 A HN 0.304 nan 8.150 nan 0.000 0.448 191 K N -0.156 120.233 120.400 -0.018 0.000 2.504 191 K HA 0.105 4.411 4.320 -0.023 0.000 0.199 191 K C -0.065 176.547 176.600 0.021 0.000 1.028 191 K CA 0.018 56.310 56.287 0.009 0.000 1.164 191 K CB 0.151 32.668 32.500 0.027 0.000 0.877 191 K HN 0.479 nan 8.250 nan 0.000 0.508 192 Q N 0.000 119.803 119.800 0.006 0.000 2.315 192 Q HA 0.000 4.326 4.340 -0.023 0.000 0.214 192 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 192 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481