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 2qoz_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 E N 4.257 124.413 120.200 -0.073 0.000 2.222 2 E HA 0.770 5.120 4.350 -0.000 0.000 0.267 2 E C -1.397 175.143 176.600 -0.100 0.000 0.884 2 E CA -0.559 55.791 56.400 -0.085 0.000 0.764 2 E CB 2.163 31.831 29.700 -0.053 0.000 1.169 2 E HN 0.605 nan 8.360 nan 0.000 0.413 3 L N 1.865 123.016 121.223 -0.121 0.000 2.386 3 L HA 0.442 4.782 4.340 -0.000 0.000 0.271 3 L C -0.111 176.712 176.870 -0.079 0.000 0.993 3 L CA -1.120 53.651 54.840 -0.115 0.000 0.819 3 L CB 1.507 43.457 42.059 -0.182 0.000 1.294 3 L HN 0.209 nan 8.230 nan 0.000 0.414 4 V N 4.192 124.074 119.914 -0.055 0.000 2.439 4 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 4 V C 1.606 177.680 176.094 -0.033 0.000 1.040 4 V CA -0.253 62.025 62.300 -0.037 0.000 1.002 4 V CB 0.964 32.772 31.823 -0.025 0.000 1.000 4 V HN 0.602 nan 8.190 nan 0.000 0.477 5 L N 4.950 126.155 121.223 -0.030 0.000 2.784 5 L HA -0.048 4.292 4.340 -0.000 0.000 0.247 5 L C 1.790 178.657 176.870 -0.005 0.000 1.162 5 L CA 0.586 55.414 54.840 -0.020 0.000 0.881 5 L CB -0.638 41.411 42.059 -0.017 0.000 1.032 5 L HN 0.824 nan 8.230 nan 0.000 0.446 6 K N 0.115 120.512 120.400 -0.007 0.000 3.238 6 K HA -0.324 3.996 4.320 -0.000 0.000 0.187 6 K C 1.245 177.848 176.600 0.004 0.000 0.809 6 K CA 2.165 58.453 56.287 0.002 0.000 0.511 6 K CB -1.458 31.050 32.500 0.013 0.000 0.762 6 K HN 0.469 nan 8.250 nan 0.000 0.754 7 D N 0.616 121.022 120.400 0.011 0.000 2.327 7 D HA -0.173 4.467 4.640 -0.000 0.000 0.205 7 D C 1.651 177.952 176.300 0.003 0.000 1.036 7 D CA 2.703 56.708 54.000 0.008 0.000 0.897 7 D CB -1.196 39.611 40.800 0.012 0.000 1.117 7 D HN 0.615 nan 8.370 nan 0.000 0.471 8 A N -0.600 122.221 122.820 0.002 0.000 2.032 8 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 8 A C 1.266 178.847 177.584 -0.005 0.000 1.165 8 A CA 1.835 53.871 52.037 -0.001 0.000 0.645 8 A CB -1.034 17.965 19.000 -0.001 0.000 0.807 8 A HN 0.523 nan 8.150 nan 0.000 0.453 9 Q N -1.011 118.785 119.800 -0.006 0.000 2.453 9 Q HA -0.149 4.191 4.340 -0.000 0.000 0.350 9 Q C -0.483 175.509 176.000 -0.013 0.000 1.447 9 Q CA 0.506 56.303 55.803 -0.010 0.000 0.968 9 Q CB -1.315 27.418 28.738 -0.009 0.000 1.175 9 Q HN 0.500 nan 8.270 nan 0.000 0.354 10 S N 0.062 115.753 115.700 -0.015 0.000 2.581 10 S HA 0.560 5.030 4.470 -0.000 0.000 0.245 10 S C 0.308 174.894 174.600 -0.024 0.000 1.115 10 S CA 0.208 58.398 58.200 -0.017 0.000 1.093 10 S CB 0.920 64.112 63.200 -0.014 0.000 0.853 10 S HN 0.956 nan 8.310 nan 0.000 0.479 11 A N 1.251 124.054 122.820 -0.029 0.000 5.953 11 A HA -0.102 4.218 4.320 -0.000 0.000 0.267 11 A C 0.410 177.961 177.584 -0.054 0.000 2.116 11 A CA 0.839 52.853 52.037 -0.039 0.000 0.711 11 A CB -1.231 17.748 19.000 -0.034 0.000 1.100 11 A HN 0.593 nan 8.150 nan 0.000 0.364 12 L N -2.848 118.335 121.223 -0.066 0.000 1.383 12 L HA 0.280 4.620 4.340 -0.000 0.000 0.087 12 L C 0.526 177.342 176.870 -0.090 0.000 1.492 12 L CA 2.357 57.143 54.840 -0.090 0.000 1.115 12 L CB -1.022 40.955 42.059 -0.138 0.000 2.265 12 L HN 2.000 nan 8.230 nan 0.000 0.448 13 T N 0.891 115.386 114.554 -0.099 0.000 1.884 13 T HA 0.006 4.356 4.350 -0.000 0.000 0.603 13 T C -0.342 174.302 174.700 -0.095 0.000 0.914 13 T CA 0.813 62.865 62.100 -0.079 0.000 3.205 13 T CB -1.438 67.401 68.868 -0.048 0.000 1.886 13 T HN 0.808 nan 8.240 nan 0.000 0.439 14 V N -0.533 119.308 119.914 -0.122 0.000 3.105 14 V HA 0.960 5.080 4.120 -0.000 0.000 0.311 14 V C 0.670 176.762 176.094 -0.004 0.000 1.287 14 V CA -0.474 61.761 62.300 -0.109 0.000 1.066 14 V CB 1.920 33.539 31.823 -0.340 0.000 1.105 14 V HN 0.889 nan 8.190 nan 0.000 0.462 15 S N 0.560 116.328 115.700 0.113 0.000 2.555 15 S HA 0.027 4.497 4.470 -0.000 0.000 0.293 15 S C 0.869 175.575 174.600 0.177 0.000 1.248 15 S CA 0.313 58.606 58.200 0.154 0.000 1.096 15 S CB -0.291 63.025 63.200 0.192 0.000 0.881 15 S HN 0.938 nan 8.310 nan 0.000 0.498 16 E N 3.399 123.657 120.200 0.097 0.000 2.515 16 E HA -0.063 4.287 4.350 -0.000 0.000 0.201 16 E C 0.660 177.316 176.600 0.093 0.000 1.071 16 E CA 0.708 57.160 56.400 0.086 0.000 0.880 16 E CB 0.104 29.832 29.700 0.047 0.000 0.828 16 E HN 0.812 nan 8.360 nan 0.000 0.540 17 T N -1.276 113.337 114.554 0.097 0.000 3.156 17 T HA -0.080 4.270 4.350 -0.000 0.000 0.236 17 T C 1.730 176.452 174.700 0.036 0.000 0.978 17 T CA 1.087 63.222 62.100 0.058 0.000 1.240 17 T CB -0.330 68.559 68.868 0.035 0.000 0.951 17 T HN 0.262 nan 8.240 nan 0.000 0.420 18 T N -0.372 114.199 114.554 0.029 0.000 3.320 18 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 18 T C 0.671 175.128 174.700 -0.405 0.000 1.176 18 T CA 0.739 62.752 62.100 -0.144 0.000 1.037 18 T CB -0.675 68.115 68.868 -0.131 0.000 0.958 18 T HN 0.308 nan 8.240 nan 0.000 0.545 19 F N -1.148 118.796 119.950 -0.009 0.000 2.801 19 F HA 0.392 4.919 4.527 -0.000 0.000 0.381 19 F C 2.222 178.019 175.800 -0.005 0.000 0.861 19 F CA -0.239 57.755 58.000 -0.010 0.000 1.039 19 F CB -0.111 38.880 39.000 -0.014 0.000 1.041 19 F HN 0.219 nan 8.300 nan 0.000 0.596 20 G N 0.252 109.151 108.800 0.166 0.000 2.683 20 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 20 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 20 G C 0.788 175.726 174.900 0.063 0.000 1.142 20 G CA -0.095 45.064 45.100 0.099 0.000 0.793 20 G HN 0.056 nan 8.290 nan 0.000 0.534 21 R N 1.780 122.308 120.500 0.046 0.000 2.802 21 R HA 0.062 4.402 4.340 -0.000 0.000 0.264 21 R C -0.523 175.810 176.300 0.054 0.000 0.996 21 R CA 0.433 56.553 56.100 0.034 0.000 1.123 21 R CB 0.021 30.326 30.300 0.007 0.000 0.996 21 R HN 0.308 nan 8.270 nan 0.000 0.444 22 D N 2.164 122.600 120.400 0.061 0.000 2.193 22 D HA 0.188 4.828 4.640 -0.000 0.000 0.249 22 D C -0.667 175.726 176.300 0.155 0.000 1.034 22 D CA -0.623 53.433 54.000 0.094 0.000 0.902 22 D CB 0.378 41.219 40.800 0.068 0.000 1.182 22 D HN 0.366 nan 8.370 nan 0.000 0.436 23 F N 1.103 121.047 119.950 -0.010 0.000 2.572 23 F HA 0.134 4.661 4.527 -0.000 0.000 0.370 23 F C 0.585 176.381 175.800 -0.007 0.000 1.103 23 F CA -0.224 57.769 58.000 -0.012 0.000 1.286 23 F CB 0.207 39.203 39.000 -0.007 0.000 1.105 23 F HN 0.564 nan 8.300 nan 0.000 0.583 24 N N 4.280 122.722 118.700 -0.430 0.000 2.844 24 N HA 0.070 4.810 4.740 -0.000 0.000 0.268 24 N C 0.930 176.087 175.510 -0.588 0.000 1.574 24 N CA -0.157 52.673 53.050 -0.367 0.000 0.838 24 N CB 0.202 38.578 38.487 -0.184 0.000 1.177 24 N HN 0.836 nan 8.380 nan 0.000 0.495 25 E N 1.509 121.247 120.200 -0.770 0.000 2.113 25 E HA -0.323 4.027 4.350 -0.000 0.000 0.210 25 E C 1.797 178.238 176.600 -0.264 0.000 1.040 25 E CA 2.183 58.225 56.400 -0.596 0.000 0.847 25 E CB 0.030 29.555 29.700 -0.291 0.000 0.755 25 E HN 0.687 nan 8.360 nan 0.000 0.459 26 A N 0.518 123.231 122.820 -0.179 0.000 1.892 26 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 26 A C 2.083 179.648 177.584 -0.032 0.000 1.188 26 A CA 1.710 53.697 52.037 -0.083 0.000 0.631 26 A CB -0.791 18.167 19.000 -0.070 0.000 0.822 26 A HN 0.370 nan 8.150 nan 0.000 0.447 27 L N 0.329 121.502 121.223 -0.083 0.000 1.925 27 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 27 L C 2.628 179.481 176.870 -0.029 0.000 1.082 27 L CA 2.672 57.482 54.840 -0.050 0.000 0.764 27 L CB -0.926 41.087 42.059 -0.077 0.000 0.887 27 L HN 0.507 nan 8.230 nan 0.000 0.432 28 V N -1.493 118.370 119.914 -0.085 0.000 2.280 28 V HA -0.457 3.663 4.120 -0.000 0.000 0.258 28 V C 2.454 178.559 176.094 0.019 0.000 1.081 28 V CA 2.651 64.928 62.300 -0.039 0.000 1.070 28 V CB -1.814 29.969 31.823 -0.066 0.000 0.666 28 V HN 0.844 nan 8.190 nan 0.000 0.450 29 H N 0.977 120.013 119.070 -0.057 0.000 2.257 29 H HA -0.280 4.276 4.556 -0.000 0.000 0.292 29 H C 2.457 177.793 175.328 0.013 0.000 1.075 29 H CA 3.025 59.065 56.048 -0.013 0.000 1.212 29 H CB -0.641 29.104 29.762 -0.029 0.000 1.354 29 H HN 0.660 nan 8.280 nan 0.000 0.497 30 Q N -0.143 119.667 119.800 0.017 0.000 2.156 30 Q HA -0.196 4.144 4.340 -0.000 0.000 0.211 30 Q C 2.320 178.299 176.000 -0.034 0.000 0.995 30 Q CA 2.619 58.409 55.803 -0.021 0.000 0.877 30 Q CB -0.173 28.596 28.738 0.051 0.000 0.920 30 Q HN 0.458 nan 8.270 nan 0.000 0.416 31 V N 0.696 120.617 119.914 0.012 0.000 2.270 31 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 31 V C 2.486 178.626 176.094 0.077 0.000 1.043 31 V CA 1.631 63.975 62.300 0.073 0.000 1.014 31 V CB -0.876 31.013 31.823 0.110 0.000 0.645 31 V HN 0.592 nan 8.190 nan 0.000 0.447 32 V N -1.309 118.615 119.914 0.016 0.000 2.490 32 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 32 V C 2.178 178.275 176.094 0.004 0.000 1.061 32 V CA 2.078 64.389 62.300 0.018 0.000 1.064 32 V CB -0.805 31.010 31.823 -0.014 0.000 0.670 32 V HN 0.292 nan 8.190 nan 0.000 0.461 33 V N 1.079 120.917 119.914 -0.127 0.000 2.379 33 V HA -0.086 4.034 4.120 -0.000 0.000 0.245 33 V C 3.153 179.234 176.094 -0.021 0.000 1.044 33 V CA 2.030 64.248 62.300 -0.136 0.000 1.036 33 V CB -1.272 30.384 31.823 -0.278 0.000 0.664 33 V HN 0.664 nan 8.190 nan 0.000 0.453 34 A N -0.802 122.021 122.820 0.006 0.000 1.883 34 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 34 A C 2.182 179.795 177.584 0.049 0.000 1.186 34 A CA 2.214 54.268 52.037 0.027 0.000 0.624 34 A CB -0.844 18.178 19.000 0.036 0.000 0.822 34 A HN 0.609 nan 8.150 nan 0.000 0.444 35 Y N 0.475 120.768 120.300 -0.011 0.000 2.293 35 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 35 Y C 2.635 178.532 175.900 -0.006 0.000 1.137 35 Y CA 0.758 58.859 58.100 0.002 0.000 1.202 35 Y CB -0.416 38.065 38.460 0.034 0.000 0.990 35 Y HN 0.334 nan 8.280 nan 0.000 0.537 36 A N 0.632 123.558 122.820 0.177 0.000 1.883 36 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 36 A C 1.906 179.495 177.584 0.009 0.000 1.186 36 A CA 1.424 53.520 52.037 0.097 0.000 0.624 36 A CB -1.448 17.576 19.000 0.040 0.000 0.822 36 A HN 0.477 nan 8.150 nan 0.000 0.444 37 A N -3.020 119.792 122.820 -0.014 0.000 2.599 37 A HA 0.483 4.803 4.320 -0.000 0.000 0.257 37 A C 2.048 179.581 177.584 -0.084 0.000 1.641 37 A CA 0.542 52.551 52.037 -0.046 0.000 0.842 37 A CB -1.004 17.999 19.000 0.004 0.000 1.599 37 A HN 2.018 nan 8.150 nan 0.000 0.585 38 G N -1.676 107.089 108.800 -0.059 0.000 2.934 38 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.231 38 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.231 38 G C 1.397 176.225 174.900 -0.120 0.000 1.235 38 G CA 1.610 46.656 45.100 -0.090 0.000 0.812 38 G HN 2.030 nan 8.290 nan 0.000 0.521 39 A N 0.589 123.314 122.820 -0.158 0.000 2.252 39 A HA 0.414 4.734 4.320 -0.000 0.000 0.207 39 A C 1.394 178.915 177.584 -0.105 0.000 1.194 39 A CA 0.738 52.694 52.037 -0.135 0.000 0.809 39 A CB -0.088 18.834 19.000 -0.130 0.000 0.814 39 A HN 0.339 nan 8.150 nan 0.000 0.482 40 R N 1.214 121.634 120.500 -0.133 0.000 2.248 40 R HA 0.137 4.477 4.340 -0.000 0.000 0.328 40 R C -0.146 176.078 176.300 -0.127 0.000 1.067 40 R CA 0.065 56.041 56.100 -0.206 0.000 0.924 40 R CB 0.242 30.256 30.300 -0.476 0.000 1.013 40 R HN 0.632 nan 8.270 nan 0.000 0.454 41 Q N 1.372 121.120 119.800 -0.088 0.000 2.293 41 Q HA 0.252 4.592 4.340 -0.000 0.000 0.251 41 Q C 0.706 176.708 176.000 0.004 0.000 0.930 41 Q CA -0.172 55.614 55.803 -0.028 0.000 0.893 41 Q CB 1.219 29.944 28.738 -0.022 0.000 1.215 41 Q HN 0.767 nan 8.270 nan 0.000 0.425 42 G N 1.127 109.956 108.800 0.049 0.000 2.781 42 G HA2 0.029 3.989 3.960 -0.000 0.000 0.157 42 G HA3 0.029 3.989 3.960 -0.000 0.000 0.157 42 G C -0.301 174.629 174.900 0.051 0.000 1.823 42 G CA 0.538 45.688 45.100 0.084 0.000 0.932 42 G HN 1.240 nan 8.290 nan 0.000 0.398 43 T N -1.917 112.660 114.554 0.038 0.000 0.915 43 T HA -0.093 4.257 4.350 -0.000 0.000 0.734 43 T C -0.488 174.231 174.700 0.031 0.000 0.985 43 T CA 0.626 62.742 62.100 0.026 0.000 3.878 43 T CB -1.038 67.840 68.868 0.017 0.000 2.195 43 T HN 0.796 nan 8.240 nan 0.000 0.387 44 R N 2.492 123.009 120.500 0.028 0.000 2.548 44 R HA 0.803 5.143 4.340 -0.000 0.000 0.280 44 R C 0.907 177.221 176.300 0.023 0.000 1.061 44 R CA -0.167 55.950 56.100 0.030 0.000 0.915 44 R CB 1.731 32.054 30.300 0.039 0.000 1.210 44 R HN 0.887 nan 8.270 nan 0.000 0.442 45 A N 2.097 124.929 122.820 0.021 0.000 3.534 45 A HA 0.174 4.494 4.320 -0.000 0.000 0.160 45 A C -0.484 177.111 177.584 0.019 0.000 1.460 45 A CA 0.680 52.727 52.037 0.017 0.000 0.851 45 A CB -0.236 18.773 19.000 0.014 0.000 1.068 45 A HN 0.636 nan 8.150 nan 0.000 0.487 46 Q N -1.767 118.044 119.800 0.018 0.000 3.243 46 Q HA -0.080 4.260 4.340 -0.000 0.000 0.024 46 Q C -1.384 174.624 176.000 0.013 0.000 1.715 46 Q CA 0.725 56.539 55.803 0.019 0.000 0.237 46 Q CB -0.674 28.082 28.738 0.030 0.000 0.590 46 Q HN 0.686 nan 8.270 nan 0.000 0.322 47 K N 1.507 121.912 120.400 0.007 0.000 2.652 47 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 47 K C 0.127 176.722 176.600 -0.008 0.000 0.986 47 K CA -0.075 56.213 56.287 0.001 0.000 0.867 47 K CB 1.792 34.291 32.500 -0.002 0.000 1.201 47 K HN 0.881 nan 8.250 nan 0.000 0.450 48 T N -0.722 113.828 114.554 -0.006 0.000 2.680 48 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 48 T C 1.134 175.813 174.700 -0.035 0.000 1.045 48 T CA -0.155 61.935 62.100 -0.018 0.000 1.025 48 T CB 0.449 69.315 68.868 -0.004 0.000 1.000 48 T HN 0.666 nan 8.240 nan 0.000 0.535 49 R N 0.376 120.843 120.500 -0.054 0.000 2.362 49 R HA 0.325 4.665 4.340 -0.000 0.000 0.204 49 R C 1.269 177.531 176.300 -0.064 0.000 1.088 49 R CA 0.659 56.717 56.100 -0.071 0.000 1.121 49 R CB -0.629 29.610 30.300 -0.101 0.000 0.954 49 R HN 0.619 nan 8.270 nan 0.000 0.478 50 A N 0.670 123.464 122.820 -0.043 0.000 2.340 50 A HA 0.113 4.433 4.320 -0.000 0.000 0.213 50 A C 1.270 178.839 177.584 -0.026 0.000 1.299 50 A CA -0.412 51.603 52.037 -0.037 0.000 0.994 50 A CB 0.434 19.416 19.000 -0.030 0.000 1.132 50 A HN 0.359 nan 8.150 nan 0.000 0.519 51 E N 0.283 120.471 120.200 -0.020 0.000 2.478 51 E HA 0.126 4.476 4.350 -0.000 0.000 0.194 51 E C -0.262 176.330 176.600 -0.013 0.000 1.045 51 E CA 0.064 56.456 56.400 -0.013 0.000 0.868 51 E CB 0.254 29.950 29.700 -0.006 0.000 0.885 51 E HN 0.323 nan 8.360 nan 0.000 0.505 52 V N 2.808 122.711 119.914 -0.019 0.000 2.649 52 V HA 0.027 4.147 4.120 -0.000 0.000 0.292 52 V C 0.667 176.751 176.094 -0.016 0.000 1.055 52 V CA -0.369 61.922 62.300 -0.015 0.000 1.023 52 V CB 1.217 33.029 31.823 -0.019 0.000 0.992 52 V HN 0.202 nan 8.190 nan 0.000 0.480 53 T N 2.026 116.575 114.554 -0.009 0.000 2.779 53 T HA 0.656 5.006 4.350 -0.000 0.000 0.296 53 T C 0.447 175.141 174.700 -0.009 0.000 0.938 53 T CA 0.234 62.329 62.100 -0.008 0.000 1.119 53 T CB 1.055 69.921 68.868 -0.003 0.000 0.891 53 T HN 1.167 nan 8.240 nan 0.000 0.526 54 G N 1.311 110.103 108.800 -0.014 0.000 2.565 54 G HA2 0.565 4.525 3.960 -0.000 0.000 0.142 54 G HA3 0.565 4.525 3.960 -0.000 0.000 0.142 54 G C -1.062 173.825 174.900 -0.021 0.000 1.181 54 G CA -0.148 44.943 45.100 -0.016 0.000 1.066 54 G HN 1.045 nan 8.290 nan 0.000 0.530 55 S N -1.800 113.881 115.700 -0.032 0.000 2.547 55 S HA 0.548 5.018 4.470 -0.000 0.000 0.270 55 S C 0.990 175.558 174.600 -0.053 0.000 1.150 55 S CA 0.863 59.043 58.200 -0.032 0.000 0.850 55 S CB 1.127 64.316 63.200 -0.018 0.000 1.118 55 S HN 1.738 nan 8.310 nan 0.000 0.461 56 G N 1.626 110.398 108.800 -0.048 0.000 2.509 56 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.218 56 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.218 56 G C 0.557 175.418 174.900 -0.065 0.000 1.124 56 G CA 0.457 45.519 45.100 -0.064 0.000 0.776 56 G HN 0.651 nan 8.290 nan 0.000 0.547 57 K N 1.591 121.969 120.400 -0.037 0.000 2.367 57 K HA 0.079 4.399 4.320 -0.000 0.000 0.275 57 K C -0.241 176.331 176.600 -0.045 0.000 1.125 57 K CA -0.011 56.267 56.287 -0.016 0.000 1.133 57 K CB -0.020 32.482 32.500 0.003 0.000 0.875 57 K HN 0.014 nan 8.250 nan 0.000 0.467 58 K N 6.159 126.524 120.400 -0.058 0.000 2.205 58 K HA 0.237 4.557 4.320 -0.000 0.000 0.279 58 K C -2.099 174.506 176.600 0.009 0.000 1.027 58 K CA -2.081 54.115 56.287 -0.151 0.000 0.932 58 K CB 0.710 32.956 32.500 -0.423 0.000 1.032 58 K HN 0.310 nan 8.250 nan 0.000 0.466 59 P HA -0.061 nan 4.420 nan 0.000 0.259 59 P C 0.086 177.523 177.300 0.229 0.000 1.307 59 P CA 0.033 63.205 63.100 0.119 0.000 0.768 59 P CB -0.027 31.756 31.700 0.137 0.000 1.199 60 W N 0.470 121.787 121.300 0.028 0.000 1.426 60 W HA -0.424 4.236 4.660 -0.000 0.000 0.270 60 W C 1.708 178.244 176.519 0.029 0.000 0.858 60 W CA 0.359 57.717 57.345 0.021 0.000 0.883 60 W CB -0.306 29.155 29.460 0.002 0.000 0.907 60 W HN -0.074 nan 8.180 nan 0.000 0.571 61 R N -1.035 119.638 120.500 0.288 0.000 3.606 61 R HA -0.290 4.050 4.340 -0.000 0.000 0.439 61 R C 1.047 177.273 176.300 -0.124 0.000 0.585 61 R CA 1.987 58.120 56.100 0.054 0.000 1.521 61 R CB -1.975 28.389 30.300 0.106 0.000 2.112 61 R HN 0.720 nan 8.270 nan 0.000 0.375 62 Q N 0.488 120.182 119.800 -0.176 0.000 2.390 62 Q HA -0.282 4.058 4.340 -0.000 0.000 0.453 62 Q C -0.770 175.113 176.000 -0.196 0.000 0.629 62 Q CA 2.656 58.163 55.803 -0.493 0.000 0.939 62 Q CB -0.493 27.399 28.738 -1.409 0.000 2.758 62 Q HN 0.422 nan 8.270 nan 0.000 0.985 63 K N 0.721 120.975 120.400 -0.244 0.000 2.466 63 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 63 K C 0.528 177.079 176.600 -0.082 0.000 1.048 63 K CA 0.747 56.962 56.287 -0.121 0.000 1.088 63 K CB 0.158 32.584 32.500 -0.123 0.000 0.884 63 K HN 0.675 nan 8.250 nan 0.000 0.478 64 G N 2.129 110.907 108.800 -0.036 0.000 3.246 64 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.196 64 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.196 64 G C 0.231 175.134 174.900 0.005 0.000 2.019 64 G CA -0.129 44.959 45.100 -0.019 0.000 1.385 64 G HN 0.615 nan 8.290 nan 0.000 0.484 65 T N 1.686 116.252 114.554 0.021 0.000 2.930 65 T HA 0.469 4.819 4.350 -0.000 0.000 0.306 65 T C 1.838 176.568 174.700 0.051 0.000 1.045 65 T CA 1.060 63.187 62.100 0.044 0.000 1.134 65 T CB 0.978 69.891 68.868 0.075 0.000 0.961 65 T HN 1.275 nan 8.240 nan 0.000 0.545 66 G N 4.293 113.119 108.800 0.043 0.000 2.470 66 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 66 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 66 G C 0.809 175.742 174.900 0.054 0.000 1.121 66 G CA 0.705 45.829 45.100 0.040 0.000 0.766 66 G HN 0.939 nan 8.290 nan 0.000 0.553 67 R N 0.097 120.641 120.500 0.072 0.000 2.980 67 R HA 0.456 4.796 4.340 -0.000 0.000 0.285 67 R C -0.105 176.267 176.300 0.119 0.000 1.072 67 R CA 0.424 56.577 56.100 0.088 0.000 1.203 67 R CB 0.232 30.599 30.300 0.112 0.000 1.163 67 R HN 0.036 nan 8.270 nan 0.000 0.545 68 A N 1.338 124.240 122.820 0.137 0.000 2.316 68 A HA 0.420 4.740 4.320 -0.000 0.000 0.324 68 A C -0.390 177.344 177.584 0.250 0.000 1.375 68 A CA -0.766 51.370 52.037 0.165 0.000 0.882 68 A CB -0.040 19.032 19.000 0.120 0.000 1.152 68 A HN 0.762 nan 8.150 nan 0.000 0.512 69 R N 0.286 120.981 120.500 0.326 0.000 3.340 69 R HA -0.109 4.231 4.340 -0.000 0.000 0.649 69 R C 0.059 176.446 176.300 0.145 0.000 0.241 69 R CA 1.395 57.765 56.100 0.450 0.000 1.993 69 R CB -0.751 29.742 30.300 0.323 0.000 0.816 69 R HN 1.754 nan 8.270 nan 0.000 0.640 70 S N -2.016 113.367 115.700 -0.527 0.000 2.720 70 S HA 0.312 4.782 4.470 -0.000 0.000 0.318 70 S C -0.121 173.649 174.600 -1.384 0.000 0.872 70 S CA -0.015 57.729 58.200 -0.760 0.000 0.794 70 S CB 0.958 63.975 63.200 -0.306 0.000 1.009 70 S HN 0.932 nan 8.310 nan 0.000 0.491 71 G N 1.416 109.617 108.800 -0.998 0.000 2.833 71 G HA2 0.542 4.502 3.960 -0.000 0.000 0.214 71 G HA3 0.542 4.502 3.960 -0.000 0.000 0.214 71 G C 0.244 174.779 174.900 -0.610 0.000 1.075 71 G CA 0.562 45.171 45.100 -0.819 0.000 0.799 71 G HN 1.820 nan 8.290 nan 0.000 0.541 72 S N -1.039 114.263 115.700 -0.664 0.000 2.669 72 S HA 0.128 4.598 4.470 -0.000 0.000 0.304 72 S C -0.705 173.534 174.600 -0.602 0.000 1.021 72 S CA -0.676 57.231 58.200 -0.488 0.000 0.854 72 S CB 0.468 63.461 63.200 -0.344 0.000 1.048 72 S HN 0.396 nan 8.310 nan 0.000 0.452 73 I N 3.883 124.241 120.570 -0.352 0.000 3.426 73 I HA 0.271 4.441 4.170 -0.000 0.000 0.295 73 I C 0.603 176.646 176.117 -0.123 0.000 1.215 73 I CA 0.530 61.715 61.300 -0.192 0.000 1.383 73 I CB -0.740 37.281 38.000 0.035 0.000 1.110 73 I HN 0.657 nan 8.210 nan 0.000 0.540 74 K N 0.080 120.332 120.400 -0.247 0.000 2.558 74 K HA 0.114 4.434 4.320 -0.000 0.000 0.215 74 K C 0.677 177.182 176.600 -0.159 0.000 1.298 74 K CA -0.114 56.092 56.287 -0.136 0.000 1.008 74 K CB 0.729 33.154 32.500 -0.126 0.000 1.073 74 K HN 0.296 nan 8.250 nan 0.000 0.606 75 S N 2.469 117.976 115.700 -0.321 0.000 2.642 75 S HA -0.005 4.465 4.470 -0.000 0.000 0.308 75 S C -1.744 172.825 174.600 -0.052 0.000 1.255 75 S CA -0.876 57.158 58.200 -0.277 0.000 1.057 75 S CB 0.601 63.462 63.200 -0.564 0.000 0.785 75 S HN -0.068 nan 8.310 nan 0.000 0.500 76 P HA -0.135 nan 4.420 nan 0.000 0.217 76 P C 1.140 178.463 177.300 0.037 0.000 1.148 76 P CA 1.366 64.441 63.100 -0.042 0.000 0.828 76 P CB 0.001 31.633 31.700 -0.114 0.000 0.783 77 I N -3.179 117.457 120.570 0.109 0.000 2.163 77 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 77 I C 1.716 177.999 176.117 0.276 0.000 1.081 77 I CA 0.604 62.020 61.300 0.194 0.000 1.353 77 I CB -0.854 37.325 38.000 0.298 0.000 1.054 77 I HN -0.012 nan 8.210 nan 0.000 0.407 78 W N 2.469 123.732 121.300 -0.062 0.000 2.456 78 W HA -0.139 4.521 4.660 -0.000 0.000 0.343 78 W C 1.924 178.416 176.519 -0.046 0.000 1.211 78 W CA -0.148 57.165 57.345 -0.054 0.000 1.353 78 W CB 0.326 29.749 29.460 -0.062 0.000 1.189 78 W HN 0.215 nan 8.180 nan 0.000 0.587 79 R N 1.518 122.049 120.500 0.052 0.000 2.343 79 R HA -0.144 4.196 4.340 -0.000 0.000 0.182 79 R C 0.992 177.325 176.300 0.055 0.000 0.893 79 R CA 1.730 57.837 56.100 0.013 0.000 1.022 79 R CB -0.926 29.347 30.300 -0.045 0.000 0.658 79 R HN 0.501 nan 8.270 nan 0.000 0.521 80 S N -0.341 115.388 115.700 0.049 0.000 2.558 80 S HA 0.298 4.768 4.470 -0.000 0.000 0.288 80 S C 0.250 174.886 174.600 0.059 0.000 1.318 80 S CA -0.143 58.084 58.200 0.044 0.000 1.056 80 S CB 0.811 64.033 63.200 0.036 0.000 0.853 80 S HN 0.949 nan 8.310 nan 0.000 0.505 81 G N 1.821 110.641 108.800 0.033 0.000 3.144 81 G HA2 0.315 4.275 3.960 -0.000 0.000 0.247 81 G HA3 0.315 4.275 3.960 -0.000 0.000 0.247 81 G C 0.242 175.153 174.900 0.019 0.000 0.899 81 G CA -0.118 44.994 45.100 0.020 0.000 0.822 81 G HN 1.515 nan 8.290 nan 0.000 0.362 82 G N -0.543 108.257 108.800 0.001 0.000 3.551 82 G HA2 0.779 4.739 3.960 -0.000 0.000 0.174 82 G HA3 0.779 4.739 3.960 -0.000 0.000 0.174 82 G C 0.285 175.160 174.900 -0.041 0.000 1.280 82 G CA 0.725 45.815 45.100 -0.015 0.000 1.236 82 G HN 2.139 nan 8.290 nan 0.000 0.731 83 V N 1.179 121.064 119.914 -0.049 0.000 3.865 83 V HA -0.228 3.892 4.120 -0.000 0.000 0.463 83 V C 1.562 177.577 176.094 -0.130 0.000 0.682 83 V CA 0.934 63.196 62.300 -0.063 0.000 1.913 83 V CB -2.215 29.593 31.823 -0.025 0.000 2.326 83 V HN 0.930 nan 8.190 nan 0.000 0.496 84 T N 3.437 117.842 114.554 -0.248 0.000 2.622 84 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 84 T C 0.510 174.878 174.700 -0.554 0.000 1.047 84 T CA 2.515 64.298 62.100 -0.528 0.000 1.159 84 T CB -0.177 68.154 68.868 -0.894 0.000 0.863 84 T HN 0.552 nan 8.240 nan 0.000 0.422 85 F N 1.318 121.267 119.950 -0.002 0.000 2.438 85 F HA 0.624 5.151 4.527 -0.000 0.000 0.315 85 F C 0.464 176.263 175.800 -0.003 0.000 1.258 85 F CA -2.021 55.977 58.000 -0.004 0.000 1.180 85 F CB -0.511 38.487 39.000 -0.003 0.000 1.412 85 F HN 0.029 nan 8.300 nan 0.000 0.544 86 A N 1.669 124.552 122.820 0.105 0.000 2.504 86 A HA 0.347 4.667 4.320 -0.000 0.000 0.280 86 A C 1.037 178.667 177.584 0.076 0.000 1.125 86 A CA 0.319 52.395 52.037 0.066 0.000 0.873 86 A CB -0.921 18.099 19.000 0.034 0.000 0.997 86 A HN 0.734 nan 8.150 nan 0.000 0.542 87 A N 4.257 127.122 122.820 0.075 0.000 2.520 87 A HA 0.439 4.759 4.320 -0.000 0.000 0.235 87 A C 0.818 178.425 177.584 0.039 0.000 1.065 87 A CA 0.391 52.463 52.037 0.058 0.000 0.764 87 A CB 0.140 19.174 19.000 0.056 0.000 1.002 87 A HN 0.888 nan 8.150 nan 0.000 0.502 88 R N 1.295 121.811 120.500 0.027 0.000 2.854 88 R HA 0.459 4.799 4.340 -0.000 0.000 0.271 88 R C -2.854 173.454 176.300 0.014 0.000 0.994 88 R CA -2.051 54.060 56.100 0.018 0.000 0.945 88 R CB 0.965 31.272 30.300 0.012 0.000 1.194 88 R HN 0.421 nan 8.270 nan 0.000 0.476 89 P HA -0.142 nan 4.420 nan 0.000 0.255 89 P C -1.009 176.294 177.300 0.005 0.000 1.161 89 P CA 0.710 63.822 63.100 0.020 0.000 0.768 89 P CB 0.318 32.028 31.700 0.016 0.000 0.746 90 Q N 1.703 121.507 119.800 0.007 0.000 2.552 90 Q HA 0.675 5.015 4.340 -0.000 0.000 0.289 90 Q C -1.295 174.675 176.000 -0.050 0.000 1.097 90 Q CA -1.047 54.720 55.803 -0.061 0.000 0.812 90 Q CB 1.835 30.482 28.738 -0.152 0.000 1.460 90 Q HN 0.183 nan 8.270 nan 0.000 0.452 91 D N -1.419 118.900 120.400 -0.135 0.000 2.481 91 D HA 0.340 4.980 4.640 -0.000 0.000 0.244 91 D C -0.750 175.436 176.300 -0.190 0.000 1.057 91 D CA -0.466 53.508 54.000 -0.043 0.000 0.848 91 D CB 1.269 42.054 40.800 -0.024 0.000 1.388 91 D HN 0.665 nan 8.370 nan 0.000 0.475 92 H N 0.414 119.467 119.070 -0.029 0.000 2.893 92 H HA 0.349 4.905 4.556 -0.000 0.000 0.270 92 H C 0.072 175.377 175.328 -0.038 0.000 1.095 92 H CA -0.291 55.739 56.048 -0.030 0.000 1.186 92 H CB 0.336 30.082 29.762 -0.027 0.000 1.562 92 H HN 0.140 nan 8.280 nan 0.000 0.536 93 S N 2.325 118.063 115.700 0.063 0.000 2.811 93 S HA -0.066 4.404 4.470 -0.000 0.000 0.325 93 S C 0.631 175.226 174.600 -0.008 0.000 1.224 93 S CA 0.250 58.452 58.200 0.004 0.000 1.125 93 S CB 0.151 63.340 63.200 -0.019 0.000 0.867 93 S HN 0.440 nan 8.310 nan 0.000 0.512 94 Q N 1.829 121.622 119.800 -0.011 0.000 2.308 94 Q HA 0.245 4.585 4.340 -0.000 0.000 0.207 94 Q C 1.302 177.287 176.000 -0.025 0.000 1.035 94 Q CA -0.641 55.155 55.803 -0.012 0.000 1.008 94 Q CB 0.430 29.167 28.738 -0.003 0.000 1.168 94 Q HN 0.368 nan 8.270 nan 0.000 0.565 95 K N -0.284 120.104 120.400 -0.020 0.000 2.118 95 K HA 0.099 4.419 4.320 -0.000 0.000 0.214 95 K C -0.448 176.136 176.600 -0.027 0.000 1.023 95 K CA 0.624 56.896 56.287 -0.025 0.000 0.948 95 K CB -0.154 32.336 32.500 -0.016 0.000 0.851 95 K HN 0.487 nan 8.250 nan 0.000 0.455 96 V N 3.298 123.208 119.914 -0.007 0.000 3.677 96 V HA -0.215 3.905 4.120 -0.000 0.000 0.479 96 V C -0.393 175.704 176.094 0.005 0.000 0.682 96 V CA 0.022 62.328 62.300 0.010 0.000 1.977 96 V CB -1.232 30.601 31.823 0.017 0.000 2.402 96 V HN 0.492 nan 8.190 nan 0.000 0.501 97 N N 4.187 122.900 118.700 0.021 0.000 2.305 97 N HA 0.011 4.751 4.740 -0.000 0.000 0.232 97 N C 1.136 176.677 175.510 0.051 0.000 1.274 97 N CA 0.374 53.438 53.050 0.024 0.000 0.870 97 N CB 0.610 39.112 38.487 0.026 0.000 1.105 97 N HN 0.730 nan 8.380 nan 0.000 0.436 98 K N 1.285 121.711 120.400 0.044 0.000 2.147 98 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 98 K C 1.362 178.039 176.600 0.127 0.000 1.049 98 K CA 1.364 57.700 56.287 0.081 0.000 0.936 98 K CB 0.180 32.712 32.500 0.052 0.000 0.722 98 K HN 0.420 nan 8.250 nan 0.000 0.446 99 K N -0.495 119.953 120.400 0.081 0.000 2.137 99 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 99 K C 1.544 178.185 176.600 0.067 0.000 1.052 99 K CA 0.978 57.302 56.287 0.063 0.000 0.961 99 K CB 0.056 32.577 32.500 0.035 0.000 0.741 99 K HN 0.144 nan 8.250 nan 0.000 0.452 100 M N 0.296 119.942 119.600 0.077 0.000 2.747 100 M HA -0.056 4.424 4.480 -0.000 0.000 0.221 100 M C 0.894 177.275 176.300 0.135 0.000 1.107 100 M CA 0.782 56.126 55.300 0.073 0.000 1.031 100 M CB 0.041 32.675 32.600 0.057 0.000 1.727 100 M HN 0.187 nan 8.290 nan 0.000 0.517 101 Y N -0.228 120.071 120.300 -0.003 0.000 2.638 101 Y HA 0.181 4.731 4.550 -0.000 0.000 0.275 101 Y C 2.063 177.957 175.900 -0.010 0.000 1.122 101 Y CA 0.357 58.457 58.100 0.001 0.000 1.266 101 Y CB 0.253 38.720 38.460 0.012 0.000 1.317 101 Y HN -0.042 nan 8.280 nan 0.000 0.501 102 R N 0.503 120.972 120.500 -0.053 0.000 2.109 102 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 102 R C 2.474 178.679 176.300 -0.158 0.000 1.132 102 R CA 1.568 57.585 56.100 -0.139 0.000 0.907 102 R CB -1.657 28.622 30.300 -0.035 0.000 0.825 102 R HN 0.483 nan 8.270 nan 0.000 0.432 103 G N 1.067 109.817 108.800 -0.083 0.000 2.469 103 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 103 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 103 G C 1.623 176.469 174.900 -0.090 0.000 1.136 103 G CA 1.333 46.388 45.100 -0.075 0.000 0.759 103 G HN 0.486 nan 8.290 nan 0.000 0.562 104 A N 0.155 122.919 122.820 -0.093 0.000 2.032 104 A HA 0.057 4.377 4.320 -0.000 0.000 0.221 104 A C 2.359 179.872 177.584 -0.119 0.000 1.165 104 A CA 1.399 53.385 52.037 -0.086 0.000 0.645 104 A CB -0.242 18.729 19.000 -0.049 0.000 0.807 104 A HN 0.413 nan 8.150 nan 0.000 0.453 105 L N -1.924 119.173 121.223 -0.211 0.000 2.357 105 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 105 L C 2.156 178.902 176.870 -0.206 0.000 1.075 105 L CA 0.568 55.269 54.840 -0.232 0.000 0.830 105 L CB -0.258 41.586 42.059 -0.358 0.000 0.996 105 L HN 0.255 nan 8.230 nan 0.000 0.467 106 K N -0.165 120.121 120.400 -0.191 0.000 2.442 106 K HA -0.060 4.260 4.320 -0.000 0.000 0.198 106 K C 1.908 178.433 176.600 -0.124 0.000 1.044 106 K CA 0.963 57.132 56.287 -0.197 0.000 0.948 106 K CB 0.118 32.537 32.500 -0.136 0.000 0.762 106 K HN 0.212 nan 8.250 nan 0.000 0.472 107 S N 0.757 116.430 115.700 -0.045 0.000 2.438 107 S HA 0.035 4.505 4.470 -0.000 0.000 0.220 107 S C 1.639 176.317 174.600 0.130 0.000 1.045 107 S CA -0.128 58.132 58.200 0.101 0.000 0.940 107 S CB -0.035 63.261 63.200 0.159 0.000 0.863 107 S HN 0.151 nan 8.310 nan 0.000 0.539 108 I N 1.888 122.521 120.570 0.106 0.000 2.300 108 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 108 I C 1.787 177.876 176.117 -0.047 0.000 1.119 108 I CA 1.312 62.654 61.300 0.071 0.000 1.384 108 I CB -0.573 37.431 38.000 0.006 0.000 1.062 108 I HN 0.200 nan 8.210 nan 0.000 0.426 109 L N -0.298 120.856 121.223 -0.115 0.000 2.130 109 L HA -0.021 4.319 4.340 -0.000 0.000 0.200 109 L C 2.647 179.440 176.870 -0.128 0.000 1.075 109 L CA 1.346 56.075 54.840 -0.186 0.000 0.768 109 L CB -0.800 41.012 42.059 -0.412 0.000 0.933 109 L HN 0.026 nan 8.230 nan 0.000 0.451 110 S N -0.509 115.119 115.700 -0.119 0.000 2.359 110 S HA -0.228 4.242 4.470 -0.000 0.000 0.223 110 S C 1.896 176.481 174.600 -0.025 0.000 1.039 110 S CA 1.468 59.654 58.200 -0.024 0.000 1.042 110 S CB -0.238 62.966 63.200 0.007 0.000 0.915 110 S HN 0.392 nan 8.310 nan 0.000 0.439 111 E N 1.006 121.154 120.200 -0.086 0.000 2.051 111 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 111 E C 2.048 178.558 176.600 -0.150 0.000 0.991 111 E CA 0.717 56.986 56.400 -0.218 0.000 0.799 111 E CB -0.449 28.902 29.700 -0.580 0.000 0.748 111 E HN 0.445 nan 8.360 nan 0.000 0.449 112 L N 0.326 121.485 121.223 -0.108 0.000 2.349 112 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 112 L C 2.211 179.072 176.870 -0.014 0.000 1.130 112 L CA 0.464 55.268 54.840 -0.060 0.000 0.791 112 L CB -0.061 41.972 42.059 -0.043 0.000 0.918 112 L HN 0.027 nan 8.230 nan 0.000 0.444 113 V N -0.932 118.990 119.914 0.013 0.000 2.374 113 V HA -0.131 3.989 4.120 -0.000 0.000 0.241 113 V C 2.206 178.307 176.094 0.012 0.000 1.034 113 V CA 1.082 63.415 62.300 0.055 0.000 1.037 113 V CB -0.400 31.507 31.823 0.140 0.000 0.682 113 V HN 0.360 nan 8.190 nan 0.000 0.463 114 R N 0.361 120.856 120.500 -0.009 0.000 2.341 114 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 114 R C 1.673 177.950 176.300 -0.040 0.000 1.082 114 R CA 0.663 56.749 56.100 -0.024 0.000 1.017 114 R CB -0.081 30.198 30.300 -0.036 0.000 0.860 114 R HN 0.520 nan 8.270 nan 0.000 0.473 115 Q N -0.239 119.533 119.800 -0.047 0.000 2.247 115 Q HA 0.032 4.372 4.340 -0.000 0.000 0.211 115 Q C -0.140 175.844 176.000 -0.028 0.000 0.861 115 Q CA 0.149 55.923 55.803 -0.049 0.000 0.949 115 Q CB 0.784 29.478 28.738 -0.072 0.000 1.115 115 Q HN 0.292 nan 8.270 nan 0.000 0.507 116 D N 0.254 120.645 120.400 -0.017 0.000 3.028 116 D HA -0.249 4.391 4.640 -0.000 0.000 0.211 116 D C 0.805 177.100 176.300 -0.007 0.000 1.136 116 D CA 0.955 54.950 54.000 -0.009 0.000 0.987 116 D CB -0.501 40.293 40.800 -0.010 0.000 1.128 116 D HN 0.358 nan 8.370 nan 0.000 0.406 117 R N 0.170 120.663 120.500 -0.012 0.000 2.285 117 R HA 0.092 4.432 4.340 -0.000 0.000 0.213 117 R C 1.271 177.567 176.300 -0.006 0.000 1.068 117 R CA 0.402 56.496 56.100 -0.009 0.000 1.004 117 R CB 0.162 30.454 30.300 -0.014 0.000 0.873 117 R HN 0.251 nan 8.270 nan 0.000 0.467 118 L N 2.277 123.502 121.223 0.003 0.000 2.270 118 L HA 0.249 4.589 4.340 -0.000 0.000 0.286 118 L C -0.863 176.009 176.870 0.003 0.000 1.059 118 L CA -0.405 54.443 54.840 0.014 0.000 0.839 118 L CB 0.757 42.853 42.059 0.062 0.000 1.221 118 L HN 0.028 nan 8.230 nan 0.000 0.431 119 I N 5.780 126.343 120.570 -0.012 0.000 2.388 119 I HA 0.178 4.348 4.170 -0.000 0.000 0.281 119 I C 0.201 176.306 176.117 -0.020 0.000 1.046 119 I CA -0.261 61.031 61.300 -0.013 0.000 1.187 119 I CB 1.425 39.420 38.000 -0.008 0.000 1.351 119 I HN 0.160 nan 8.210 nan 0.000 0.472 120 V N 8.568 128.470 119.914 -0.020 0.000 2.732 120 V HA 0.664 4.784 4.120 -0.000 0.000 0.297 120 V C -0.182 175.912 176.094 -0.001 0.000 1.060 120 V CA -0.105 62.183 62.300 -0.021 0.000 1.038 120 V CB 1.940 33.738 31.823 -0.041 0.000 1.003 120 V HN 0.512 nan 8.190 nan 0.000 0.481 121 V N 2.875 122.800 119.914 0.018 0.000 3.012 121 V HA 0.685 4.805 4.120 -0.000 0.000 0.307 121 V C -0.991 175.135 176.094 0.054 0.000 1.166 121 V CA -1.053 61.276 62.300 0.049 0.000 0.974 121 V CB 1.935 33.823 31.823 0.109 0.000 1.040 121 V HN 0.857 nan 8.190 nan 0.000 0.428 122 E N 3.495 123.720 120.200 0.042 0.000 1.944 122 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 122 E C -0.587 176.046 176.600 0.055 0.000 1.195 122 E CA -0.030 56.391 56.400 0.036 0.000 0.926 122 E CB -0.145 29.566 29.700 0.018 0.000 1.051 122 E HN 0.680 nan 8.360 nan 0.000 0.404 123 K N 1.583 122.028 120.400 0.075 0.000 7.082 123 K HA -0.177 4.143 4.320 -0.000 0.000 0.594 123 K C -1.095 175.610 176.600 0.174 0.000 2.575 123 K CA 0.230 56.574 56.287 0.096 0.000 2.012 123 K CB -0.347 32.182 32.500 0.049 0.000 2.349 123 K HN 0.529 nan 8.250 nan 0.000 0.193 124 F N 2.004 121.955 119.950 0.002 0.000 2.881 124 F HA 0.457 4.984 4.527 -0.000 0.000 0.348 124 F C -0.954 174.850 175.800 0.008 0.000 1.240 124 F CA -0.026 57.976 58.000 0.003 0.000 1.130 124 F CB 1.734 40.734 39.000 0.001 0.000 1.417 124 F HN 0.467 nan 8.300 nan 0.000 0.585 125 S N 3.961 119.584 115.700 -0.129 0.000 2.656 125 S HA 0.851 5.321 4.470 -0.000 0.000 0.273 125 S C -2.236 172.277 174.600 -0.145 0.000 1.168 125 S CA -0.486 57.702 58.200 -0.020 0.000 0.817 125 S CB 1.596 64.809 63.200 0.022 0.000 1.146 125 S HN 0.828 nan 8.310 nan 0.000 0.475 126 V N 1.997 121.887 119.914 -0.040 0.000 2.919 126 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 126 V C 0.677 176.756 176.094 -0.026 0.000 1.077 126 V CA -0.371 61.900 62.300 -0.049 0.000 0.977 126 V CB 1.819 33.642 31.823 0.001 0.000 1.039 126 V HN 1.064 nan 8.190 nan 0.000 0.441 127 E N 3.664 123.846 120.200 -0.030 0.000 2.057 127 E HA 0.250 4.600 4.350 -0.000 0.000 0.190 127 E C 0.549 177.148 176.600 -0.002 0.000 0.969 127 E CA 1.001 57.390 56.400 -0.017 0.000 0.812 127 E CB -0.030 29.655 29.700 -0.024 0.000 0.777 127 E HN 0.717 nan 8.360 nan 0.000 0.455 128 A N 1.416 124.236 122.820 0.000 0.000 2.423 128 A HA 0.546 4.866 4.320 -0.000 0.000 0.304 128 A C -2.533 175.061 177.584 0.017 0.000 1.104 128 A CA -1.875 50.168 52.037 0.009 0.000 0.757 128 A CB 1.449 20.452 19.000 0.005 0.000 1.313 128 A HN -0.160 nan 8.150 nan 0.000 0.423 129 P HA 0.066 nan 4.420 nan 0.000 0.238 129 P C -0.808 176.505 177.300 0.021 0.000 1.649 129 P CA 0.768 63.886 63.100 0.031 0.000 0.960 129 P CB -0.238 31.484 31.700 0.037 0.000 1.911 130 K N 0.434 120.843 120.400 0.015 0.000 2.502 130 K HA 0.182 4.502 4.320 -0.000 0.000 0.254 130 K C 1.307 177.912 176.600 0.009 0.000 0.947 130 K CA -0.136 56.157 56.287 0.010 0.000 0.834 130 K CB 1.479 33.983 32.500 0.006 0.000 1.112 130 K HN 0.094 nan 8.250 nan 0.000 0.427 131 T N -0.789 113.770 114.554 0.008 0.000 2.849 131 T HA -0.181 4.169 4.350 -0.000 0.000 0.270 131 T C 1.648 176.354 174.700 0.010 0.000 1.066 131 T CA 1.103 63.208 62.100 0.008 0.000 1.130 131 T CB 0.113 68.983 68.868 0.003 0.000 0.864 131 T HN 0.561 nan 8.240 nan 0.000 0.481 132 K N 0.901 121.305 120.400 0.007 0.000 2.152 132 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 132 K C 2.173 178.775 176.600 0.003 0.000 1.048 132 K CA 1.081 57.371 56.287 0.005 0.000 0.933 132 K CB -0.380 32.122 32.500 0.003 0.000 0.721 132 K HN 0.445 nan 8.250 nan 0.000 0.447 133 L N 0.377 121.600 121.223 0.001 0.000 1.961 133 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 133 L C 2.448 179.314 176.870 -0.007 0.000 1.075 133 L CA 0.638 55.472 54.840 -0.009 0.000 0.749 133 L CB -0.738 41.313 42.059 -0.013 0.000 0.890 133 L HN 0.225 nan 8.230 nan 0.000 0.433 134 L N 0.519 121.747 121.223 0.009 0.000 2.263 134 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 134 L C 2.451 179.347 176.870 0.044 0.000 1.111 134 L CA 1.777 56.640 54.840 0.038 0.000 0.773 134 L CB -0.814 41.291 42.059 0.076 0.000 0.906 134 L HN 0.212 nan 8.230 nan 0.000 0.439 135 A N -0.997 121.838 122.820 0.025 0.000 1.841 135 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 135 A C 2.256 179.851 177.584 0.019 0.000 1.195 135 A CA 1.565 53.616 52.037 0.023 0.000 0.611 135 A CB -0.709 18.300 19.000 0.015 0.000 0.835 135 A HN 0.512 nan 8.150 nan 0.000 0.443 136 Q N 0.035 119.840 119.800 0.008 0.000 2.050 136 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 136 Q C 1.998 177.997 176.000 -0.000 0.000 0.980 136 Q CA 2.410 58.214 55.803 0.001 0.000 0.840 136 Q CB -0.330 28.404 28.738 -0.007 0.000 0.898 136 Q HN 0.496 nan 8.270 nan 0.000 0.424 137 K N -0.001 120.393 120.400 -0.011 0.000 2.107 137 K HA -0.172 4.148 4.320 -0.000 0.000 0.211 137 K C 1.851 178.465 176.600 0.023 0.000 1.049 137 K CA 1.805 58.074 56.287 -0.030 0.000 0.927 137 K CB -0.657 31.795 32.500 -0.079 0.000 0.714 137 K HN 0.388 nan 8.250 nan 0.000 0.452 138 L N 0.215 121.472 121.223 0.057 0.000 2.005 138 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 138 L C 2.639 179.536 176.870 0.046 0.000 1.072 138 L CA 1.776 56.662 54.840 0.076 0.000 0.744 138 L CB -0.539 41.563 42.059 0.071 0.000 0.895 138 L HN 0.313 nan 8.230 nan 0.000 0.433 139 K N 0.218 120.635 120.400 0.029 0.000 2.059 139 K HA -0.270 4.050 4.320 -0.000 0.000 0.212 139 K C 1.650 178.260 176.600 0.016 0.000 1.050 139 K CA 2.216 58.514 56.287 0.019 0.000 0.927 139 K CB -0.088 32.419 32.500 0.012 0.000 0.714 139 K HN 0.224 nan 8.250 nan 0.000 0.447 140 D N 0.347 120.755 120.400 0.012 0.000 2.123 140 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 140 D C 1.630 177.940 176.300 0.016 0.000 0.992 140 D CA 1.590 55.594 54.000 0.007 0.000 0.833 140 D CB -0.051 40.746 40.800 -0.005 0.000 0.954 140 D HN 0.417 nan 8.370 nan 0.000 0.455 141 M N -0.377 119.242 119.600 0.031 0.000 2.494 141 M HA 0.338 4.818 4.480 -0.000 0.000 0.232 141 M C 0.429 176.752 176.300 0.038 0.000 1.137 141 M CA -0.019 55.307 55.300 0.044 0.000 1.012 141 M CB 0.498 33.146 32.600 0.080 0.000 1.567 141 M HN -0.104 nan 8.290 nan 0.000 0.486 142 A N 1.927 124.765 122.820 0.030 0.000 2.136 142 A HA -0.138 4.182 4.320 -0.000 0.000 0.274 142 A C -0.513 177.088 177.584 0.027 0.000 1.388 142 A CA 0.641 52.693 52.037 0.024 0.000 0.741 142 A CB -1.929 17.081 19.000 0.017 0.000 1.173 142 A HN 0.596 nan 8.150 nan 0.000 0.329 143 L N 0.216 121.459 121.223 0.034 0.000 2.482 143 L HA 0.731 5.071 4.340 -0.000 0.000 0.263 143 L C -0.138 176.749 176.870 0.029 0.000 0.957 143 L CA -0.448 54.412 54.840 0.033 0.000 0.836 143 L CB 2.370 44.457 42.059 0.046 0.000 1.324 143 L HN 0.811 nan 8.230 nan 0.000 0.406 144 E N 1.593 121.803 120.200 0.017 0.000 2.356 144 E HA 0.332 4.682 4.350 -0.000 0.000 0.275 144 E C -1.050 175.550 176.600 -0.001 0.000 0.904 144 E CA -0.784 55.618 56.400 0.004 0.000 0.757 144 E CB 2.240 31.938 29.700 -0.004 0.000 1.232 144 E HN 0.532 nan 8.360 nan 0.000 0.442 145 D N 1.012 121.401 120.400 -0.019 0.000 2.718 145 D HA -0.120 4.520 4.640 -0.000 0.000 0.242 145 D C -1.187 175.193 176.300 0.133 0.000 1.123 145 D CA 0.567 54.565 54.000 -0.003 0.000 0.690 145 D CB -0.610 40.154 40.800 -0.060 0.000 1.059 145 D HN 0.302 nan 8.370 nan 0.000 0.429 146 V N 1.858 121.842 119.914 0.117 0.000 2.732 146 V HA 0.283 4.403 4.120 -0.000 0.000 0.310 146 V C 1.573 177.658 176.094 -0.015 0.000 1.053 146 V CA -1.050 61.286 62.300 0.060 0.000 0.957 146 V CB 1.906 33.717 31.823 -0.020 0.000 1.018 146 V HN 0.171 nan 8.190 nan 0.000 0.452 147 L N 3.217 124.330 121.223 -0.183 0.000 1.973 147 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 147 L C 1.099 177.785 176.870 -0.306 0.000 1.073 147 L CA 1.909 56.495 54.840 -0.424 0.000 0.746 147 L CB -0.271 41.553 42.059 -0.393 0.000 0.891 147 L HN 0.746 nan 8.230 nan 0.000 0.433 148 I N -0.131 120.265 120.570 -0.291 0.000 5.992 148 I HA -0.232 3.938 4.170 -0.000 0.000 0.126 148 I C 0.175 176.135 176.117 -0.262 0.000 1.819 148 I CA 0.409 61.492 61.300 -0.362 0.000 2.037 148 I CB -2.213 35.603 38.000 -0.307 0.000 3.421 148 I HN 0.283 nan 8.210 nan 0.000 0.169 149 I N 2.026 122.465 120.570 -0.218 0.000 2.472 149 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 149 I C 1.005 177.061 176.117 -0.102 0.000 1.016 149 I CA 0.426 61.646 61.300 -0.133 0.000 1.348 149 I CB 1.634 39.567 38.000 -0.112 0.000 1.417 149 I HN 0.516 nan 8.210 nan 0.000 0.521 150 T N 2.117 116.643 114.554 -0.045 0.000 2.633 150 T HA 0.538 4.888 4.350 -0.000 0.000 0.262 150 T C 0.757 175.461 174.700 0.005 0.000 0.920 150 T CA -0.041 62.053 62.100 -0.009 0.000 1.062 150 T CB 0.971 69.857 68.868 0.031 0.000 1.390 150 T HN 0.607 nan 8.240 nan 0.000 0.549 151 G N -0.509 108.303 108.800 0.019 0.000 2.486 151 G HA2 0.202 4.162 3.960 -0.000 0.000 0.210 151 G HA3 0.202 4.162 3.960 -0.000 0.000 0.210 151 G C 1.015 175.924 174.900 0.015 0.000 1.168 151 G CA 0.627 45.737 45.100 0.017 0.000 0.820 151 G HN 0.674 nan 8.290 nan 0.000 0.544 152 E N -0.555 119.657 120.200 0.019 0.000 2.789 152 E HA 0.229 4.579 4.350 -0.000 0.000 0.217 152 E C 0.921 177.530 176.600 0.015 0.000 0.970 152 E CA -0.462 55.945 56.400 0.011 0.000 1.201 152 E CB -0.345 29.360 29.700 0.009 0.000 1.069 152 E HN 0.323 nan 8.360 nan 0.000 0.499 153 L N -1.001 120.242 121.223 0.033 0.000 7.157 153 L HA -0.231 4.109 4.340 -0.000 0.000 0.086 153 L C -0.614 176.288 176.870 0.054 0.000 1.328 153 L CA 1.519 56.394 54.840 0.057 0.000 1.636 153 L CB -1.222 40.873 42.059 0.061 0.000 2.707 153 L HN 0.250 nan 8.230 nan 0.000 1.092 154 D N -2.990 117.455 120.400 0.075 0.000 2.625 154 D HA 0.112 4.752 4.640 -0.000 0.000 0.203 154 D C 0.057 176.426 176.300 0.115 0.000 1.230 154 D CA -0.367 53.672 54.000 0.065 0.000 0.784 154 D CB 0.852 41.693 40.800 0.068 0.000 1.936 154 D HN 0.684 nan 8.370 nan 0.000 0.522 155 E N 1.243 121.485 120.200 0.070 0.000 2.448 155 E HA -0.177 4.173 4.350 -0.000 0.000 0.203 155 E C 1.076 177.798 176.600 0.203 0.000 1.046 155 E CA 0.904 57.391 56.400 0.146 0.000 0.871 155 E CB -0.060 29.674 29.700 0.056 0.000 0.790 155 E HN 0.524 nan 8.360 nan 0.000 0.545 156 N N -0.048 118.734 118.700 0.138 0.000 2.182 156 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 156 N C 1.580 177.162 175.510 0.120 0.000 1.036 156 N CA 0.440 53.554 53.050 0.107 0.000 0.850 156 N CB -0.081 38.448 38.487 0.070 0.000 1.010 156 N HN 0.068 nan 8.380 nan 0.000 0.432 157 L N -0.205 121.101 121.223 0.138 0.000 2.291 157 L HA 0.154 4.494 4.340 -0.000 0.000 0.214 157 L C 1.507 178.474 176.870 0.161 0.000 1.120 157 L CA 1.257 56.184 54.840 0.144 0.000 0.799 157 L CB -0.723 41.441 42.059 0.175 0.000 0.925 157 L HN 0.251 nan 8.230 nan 0.000 0.446 158 F N -1.390 118.588 119.950 0.047 0.000 2.335 158 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 158 F C 1.868 177.690 175.800 0.037 0.000 1.091 158 F CA 0.779 58.802 58.000 0.039 0.000 1.399 158 F CB 0.032 39.050 39.000 0.031 0.000 1.067 158 F HN 0.071 nan 8.300 nan 0.000 0.520 159 L N 0.509 121.812 121.223 0.132 0.000 2.201 159 L HA 0.113 4.453 4.340 -0.000 0.000 0.212 159 L C 1.589 178.431 176.870 -0.046 0.000 1.105 159 L CA 1.079 55.943 54.840 0.040 0.000 0.775 159 L CB -1.424 40.692 42.059 0.096 0.000 0.913 159 L HN 0.180 nan 8.230 nan 0.000 0.440 160 A N -2.223 120.585 122.820 -0.021 0.000 2.240 160 A HA 0.573 4.893 4.320 -0.000 0.000 0.292 160 A C 1.451 178.996 177.584 -0.064 0.000 1.121 160 A CA 0.158 52.183 52.037 -0.020 0.000 0.851 160 A CB 0.132 19.146 19.000 0.024 0.000 1.167 160 A HN 0.694 nan 8.150 nan 0.000 0.503 161 A N -1.346 121.455 122.820 -0.032 0.000 3.408 161 A HA -0.247 4.073 4.320 -0.000 0.000 0.269 161 A C 1.826 179.361 177.584 -0.082 0.000 1.124 161 A CA 2.018 54.031 52.037 -0.039 0.000 0.999 161 A CB -1.786 17.198 19.000 -0.028 0.000 1.067 161 A HN 0.817 nan 8.150 nan 0.000 0.815 162 R N -0.575 119.852 120.500 -0.122 0.000 2.055 162 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 162 R C 1.865 178.134 176.300 -0.052 0.000 1.143 162 R CA 1.355 57.372 56.100 -0.140 0.000 0.945 162 R CB -0.426 29.774 30.300 -0.166 0.000 0.841 162 R HN 0.769 nan 8.270 nan 0.000 0.429 163 N N 0.799 119.482 118.700 -0.029 0.000 2.453 163 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 163 N C 0.080 175.606 175.510 0.026 0.000 1.041 163 N CA 0.331 53.382 53.050 0.003 0.000 0.900 163 N CB 0.133 38.621 38.487 0.003 0.000 0.961 163 N HN 0.103 nan 8.380 nan 0.000 0.443 164 L N 1.967 123.197 121.223 0.012 0.000 2.404 164 L HA 0.045 4.385 4.340 -0.000 0.000 0.277 164 L C 1.532 178.414 176.870 0.020 0.000 1.184 164 L CA -0.318 54.532 54.840 0.017 0.000 1.013 164 L CB 0.295 42.353 42.059 -0.001 0.000 1.318 164 L HN 0.223 nan 8.230 nan 0.000 0.435 165 H N 2.603 121.673 119.070 0.000 0.000 2.390 165 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 165 H C 0.853 176.189 175.328 0.013 0.000 1.106 165 H CA 1.518 57.566 56.048 -0.000 0.000 1.297 165 H CB 0.129 29.880 29.762 -0.019 0.000 1.375 165 H HN 0.357 nan 8.280 nan 0.000 0.509 166 K N 0.949 120.919 120.400 -0.716 0.000 3.216 166 K HA 0.301 4.621 4.320 -0.000 0.000 0.277 166 K C -1.197 175.329 176.600 -0.123 0.000 1.246 166 K CA 0.252 56.181 56.287 -0.597 0.000 1.227 166 K CB 0.041 32.272 32.500 -0.447 0.000 1.487 166 K HN 0.203 nan 8.250 nan 0.000 0.341 167 V N 0.135 120.074 119.914 0.043 0.000 2.848 167 V HA 0.111 4.231 4.120 -0.000 0.000 0.252 167 V C -2.434 173.727 176.094 0.113 0.000 1.760 167 V CA -0.937 61.438 62.300 0.126 0.000 0.901 167 V CB 2.092 33.932 31.823 0.027 0.000 1.324 167 V HN 0.298 nan 8.190 nan 0.000 0.464 168 D N 4.397 124.814 120.400 0.028 0.000 2.402 168 D HA 0.405 5.045 4.640 -0.000 0.000 0.252 168 D C -0.170 176.085 176.300 -0.075 0.000 1.294 168 D CA 0.039 54.027 54.000 -0.020 0.000 0.948 168 D CB 1.878 42.678 40.800 0.000 0.000 1.202 168 D HN 1.059 nan 8.370 nan 0.000 0.561 169 V N 2.560 122.460 119.914 -0.022 0.000 2.359 169 V HA 0.428 4.548 4.120 -0.000 0.000 0.248 169 V C 0.651 176.807 176.094 0.105 0.000 1.091 169 V CA -0.293 62.025 62.300 0.029 0.000 1.103 169 V CB -0.644 31.236 31.823 0.095 0.000 1.176 169 V HN 0.266 nan 8.190 nan 0.000 0.488 170 R N 2.795 123.305 120.500 0.018 0.000 2.705 170 R HA 0.628 4.968 4.340 -0.000 0.000 0.246 170 R C -0.378 175.932 176.300 0.016 0.000 1.142 170 R CA -0.643 55.477 56.100 0.033 0.000 1.114 170 R CB 1.093 31.381 30.300 -0.021 0.000 1.256 170 R HN 0.869 nan 8.270 nan 0.000 0.536 171 D N -0.841 119.568 120.400 0.014 0.000 2.384 171 D HA 0.388 5.028 4.640 -0.000 0.000 0.250 171 D C 0.585 176.884 176.300 -0.002 0.000 1.029 171 D CA -0.196 53.807 54.000 0.005 0.000 0.990 171 D CB 1.553 42.356 40.800 0.004 0.000 1.175 171 D HN 0.435 nan 8.370 nan 0.000 0.532 172 A N 0.731 123.551 122.820 -0.000 0.000 1.837 172 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 172 A C 2.162 179.750 177.584 0.008 0.000 1.210 172 A CA 3.346 55.384 52.037 0.001 0.000 0.632 172 A CB -1.953 17.053 19.000 0.009 0.000 0.843 172 A HN 0.818 nan 8.150 nan 0.000 0.448 173 T N -2.156 112.408 114.554 0.016 0.000 2.778 173 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 173 T C 1.548 176.271 174.700 0.039 0.000 1.050 173 T CA 1.696 63.813 62.100 0.030 0.000 1.137 173 T CB -1.027 67.857 68.868 0.027 0.000 0.860 173 T HN 0.746 nan 8.240 nan 0.000 0.468 174 G N 0.996 109.812 108.800 0.027 0.000 3.186 174 G HA2 0.262 4.222 3.960 -0.000 0.000 0.214 174 G HA3 0.262 4.222 3.960 -0.000 0.000 0.214 174 G C 0.367 175.284 174.900 0.028 0.000 1.222 174 G CA -0.516 44.605 45.100 0.036 0.000 0.921 174 G HN 0.734 nan 8.290 nan 0.000 0.504 175 I N 0.119 120.702 120.570 0.022 0.000 2.752 175 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 175 I C -0.741 175.383 176.117 0.011 0.000 1.188 175 I CA -0.056 61.239 61.300 -0.009 0.000 1.427 175 I CB 0.902 38.888 38.000 -0.025 0.000 1.365 175 I HN -0.048 nan 8.210 nan 0.000 0.585 176 D N 8.207 128.575 120.400 -0.054 0.000 2.593 176 D HA 0.344 4.984 4.640 -0.000 0.000 0.251 176 D C -2.235 173.951 176.300 -0.190 0.000 1.140 176 D CA -1.983 51.954 54.000 -0.105 0.000 0.855 176 D CB 2.475 43.209 40.800 -0.110 0.000 1.267 176 D HN 0.185 nan 8.370 nan 0.000 0.532 177 P HA -0.166 nan 4.420 nan 0.000 0.210 177 P C 1.590 178.761 177.300 -0.215 0.000 1.189 177 P CA 0.665 63.639 63.100 -0.210 0.000 0.920 177 P CB 0.295 31.919 31.700 -0.127 0.000 0.782 178 V N -0.467 119.235 119.914 -0.354 0.000 2.343 178 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 178 V C 2.119 178.175 176.094 -0.063 0.000 1.051 178 V CA 2.595 64.785 62.300 -0.183 0.000 1.036 178 V CB -1.296 30.412 31.823 -0.192 0.000 0.654 178 V HN 0.071 nan 8.190 nan 0.000 0.451 179 S N 0.053 115.702 115.700 -0.084 0.000 2.399 179 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 179 S C 1.752 176.369 174.600 0.029 0.000 1.022 179 S CA 1.808 60.050 58.200 0.070 0.000 0.983 179 S CB -0.375 62.805 63.200 -0.032 0.000 0.803 179 S HN 0.605 nan 8.310 nan 0.000 0.480 180 L N 0.395 121.579 121.223 -0.065 0.000 2.141 180 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 180 L C 2.120 178.990 176.870 0.001 0.000 1.094 180 L CA 0.982 55.783 54.840 -0.066 0.000 0.763 180 L CB -0.367 41.636 42.059 -0.094 0.000 0.908 180 L HN 0.298 nan 8.230 nan 0.000 0.437 181 I N -0.627 119.957 120.570 0.024 0.000 2.500 181 I HA -0.096 4.074 4.170 -0.000 0.000 0.252 181 I C 1.693 177.860 176.117 0.082 0.000 1.142 181 I CA 0.194 61.521 61.300 0.045 0.000 1.451 181 I CB 0.043 38.075 38.000 0.053 0.000 1.093 181 I HN 0.156 nan 8.210 nan 0.000 0.430 182 A N -0.106 122.805 122.820 0.152 0.000 2.275 182 A HA 0.487 4.807 4.320 -0.000 0.000 0.282 182 A C -0.296 177.499 177.584 0.353 0.000 1.275 182 A CA -0.353 51.793 52.037 0.182 0.000 0.842 182 A CB -0.068 19.028 19.000 0.159 0.000 1.280 182 A HN 0.184 nan 8.150 nan 0.000 0.508 183 F N -1.837 118.099 119.950 -0.023 0.000 2.117 183 F HA -0.185 4.342 4.527 -0.000 0.000 0.487 183 F C 0.803 176.581 175.800 -0.037 0.000 1.253 183 F CA 0.740 58.718 58.000 -0.037 0.000 1.564 183 F CB -0.944 38.026 39.000 -0.049 0.000 2.518 183 F HN 0.784 nan 8.300 nan 0.000 0.723 184 D N 1.712 122.176 120.400 0.106 0.000 2.120 184 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 184 D C 0.890 177.224 176.300 0.057 0.000 0.994 184 D CA 1.764 55.796 54.000 0.054 0.000 0.838 184 D CB 0.093 40.909 40.800 0.027 0.000 0.976 184 D HN 0.435 nan 8.370 nan 0.000 0.447 185 K N -0.635 119.799 120.400 0.057 0.000 2.395 185 K HA 0.565 4.885 4.320 -0.000 0.000 0.245 185 K C -1.101 175.497 176.600 -0.003 0.000 1.017 185 K CA -0.771 55.528 56.287 0.021 0.000 0.852 185 K CB 3.379 35.883 32.500 0.006 0.000 1.311 185 K HN -0.108 nan 8.250 nan 0.000 0.452 186 V N 1.542 121.432 119.914 -0.040 0.000 2.823 186 V HA 0.310 4.430 4.120 -0.000 0.000 0.312 186 V C 0.032 176.067 176.094 -0.099 0.000 1.072 186 V CA -0.474 61.770 62.300 -0.093 0.000 0.937 186 V CB 1.956 33.723 31.823 -0.094 0.000 1.013 186 V HN 0.619 nan 8.190 nan 0.000 0.430 187 V N 4.800 124.617 119.914 -0.162 0.000 2.597 187 V HA 0.382 4.502 4.120 -0.000 0.000 0.220 187 V C 0.872 176.892 176.094 -0.122 0.000 1.134 187 V CA 0.772 62.965 62.300 -0.178 0.000 1.159 187 V CB -0.342 31.252 31.823 -0.382 0.000 0.788 187 V HN 1.118 nan 8.190 nan 0.000 0.502 188 M N 1.110 120.623 119.600 -0.146 0.000 4.047 188 M HA -0.142 4.338 4.480 -0.000 0.000 0.157 188 M C 0.066 176.341 176.300 -0.042 0.000 1.532 188 M CA 0.500 55.755 55.300 -0.075 0.000 1.097 188 M CB -0.579 32.005 32.600 -0.027 0.000 1.346 188 M HN 0.770 nan 8.290 nan 0.000 0.190 189 T N 2.677 117.219 114.554 -0.020 0.000 2.788 189 T HA 0.760 5.110 4.350 -0.000 0.000 0.280 189 T C 1.220 175.924 174.700 0.006 0.000 0.984 189 T CA -0.172 61.935 62.100 0.012 0.000 0.972 189 T CB 1.324 70.214 68.868 0.038 0.000 1.039 189 T HN 1.129 nan 8.240 nan 0.000 0.530 190 A N 0.690 123.515 122.820 0.008 0.000 1.883 190 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 190 A C 2.123 179.707 177.584 0.001 0.000 1.186 190 A CA 1.816 53.850 52.037 -0.005 0.000 0.624 190 A CB -1.131 17.867 19.000 -0.003 0.000 0.822 190 A HN 0.939 nan 8.150 nan 0.000 0.444 191 D N -0.068 120.339 120.400 0.010 0.000 2.117 191 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 191 D C 2.310 178.620 176.300 0.017 0.000 0.982 191 D CA 1.377 55.385 54.000 0.013 0.000 0.828 191 D CB -0.398 40.412 40.800 0.016 0.000 0.967 191 D HN 0.420 nan 8.370 nan 0.000 0.464 192 A N 1.113 123.943 122.820 0.018 0.000 1.873 192 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 192 A C 2.612 180.217 177.584 0.036 0.000 1.193 192 A CA 1.740 53.788 52.037 0.019 0.000 0.629 192 A CB -0.958 18.046 19.000 0.007 0.000 0.826 192 A HN 0.144 nan 8.150 nan 0.000 0.447 193 V N 0.322 120.261 119.914 0.042 0.000 2.287 193 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 193 V C 2.387 178.529 176.094 0.080 0.000 1.053 193 V CA 2.399 64.749 62.300 0.085 0.000 1.027 193 V CB -0.804 31.032 31.823 0.023 0.000 0.646 193 V HN 0.550 nan 8.190 nan 0.000 0.447 194 K N -0.413 120.009 120.400 0.036 0.000 2.281 194 K HA -0.224 4.096 4.320 -0.000 0.000 0.203 194 K C 2.215 178.839 176.600 0.040 0.000 1.046 194 K CA 1.419 57.725 56.287 0.032 0.000 0.938 194 K CB -0.154 32.354 32.500 0.013 0.000 0.737 194 K HN 0.596 nan 8.250 nan 0.000 0.458 195 Q N 0.049 119.872 119.800 0.039 0.000 2.089 195 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 195 Q C 1.815 177.837 176.000 0.037 0.000 0.963 195 Q CA 0.809 56.631 55.803 0.032 0.000 0.834 195 Q CB 0.286 29.038 28.738 0.024 0.000 0.906 195 Q HN 0.061 nan 8.270 nan 0.000 0.452 196 V N 1.379 121.321 119.914 0.048 0.000 3.383 196 V HA -0.150 3.970 4.120 -0.000 0.000 0.272 196 V C 1.660 177.786 176.094 0.052 0.000 1.181 196 V CA 1.160 63.482 62.300 0.036 0.000 1.171 196 V CB -0.590 31.253 31.823 0.034 0.000 0.800 196 V HN 0.258 nan 8.190 nan 0.000 0.515 197 E N 1.953 122.200 120.200 0.079 0.000 2.028 197 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 197 E C 2.198 178.828 176.600 0.050 0.000 0.984 197 E CA 1.698 58.153 56.400 0.091 0.000 0.800 197 E CB -0.048 29.701 29.700 0.082 0.000 0.758 197 E HN 0.840 nan 8.360 nan 0.000 0.448 198 E N -0.313 119.908 120.200 0.036 0.000 2.170 198 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 198 E C 2.037 178.648 176.600 0.019 0.000 0.981 198 E CA 0.801 57.216 56.400 0.025 0.000 0.830 198 E CB -0.469 29.245 29.700 0.023 0.000 0.775 198 E HN 0.264 nan 8.360 nan 0.000 0.470 199 M N 0.309 119.919 119.600 0.017 0.000 2.426 199 M HA -0.016 4.464 4.480 -0.000 0.000 0.261 199 M C -0.466 175.833 176.300 -0.001 0.000 1.068 199 M CA 0.924 56.233 55.300 0.015 0.000 1.066 199 M CB 0.232 32.838 32.600 0.011 0.000 1.399 199 M HN 0.087 nan 8.290 nan 0.000 0.449 200 L N 0.943 122.157 121.223 -0.016 0.000 2.313 200 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 200 L C 0.406 177.268 176.870 -0.014 0.000 1.013 200 L CA 0.081 54.898 54.840 -0.039 0.000 0.816 200 L CB 0.349 42.357 42.059 -0.084 0.000 1.236 200 L HN 0.381 nan 8.230 nan 0.000 0.419 201 A N 0.000 122.815 122.820 -0.009 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.039 52.037 0.003 0.000 0.836 201 A CB 0.000 19.001 19.000 0.002 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486