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 2pbx_1_A DATA FIRST_RESID 5 DATA SEQUENCE IEKRPRTRLS PQKRKLQLME IALEVFAKRG IGRGGHADIA EIAQVSVATV DATA SEQUENCE FNYFPTREDL VDDVLNFVVR QYSNFLTDHI DLDLDVKTNL QTLCKEMVKL DATA SEQUENCE AMTDCHWLKV WFEWSASTRD EVWPLFVSTN RTNQLLIRNM FMKAMERGEL DATA SEQUENCE CEKHDVDNMA SLFHGIFYSI FLQVNRLGEQ EAVYKLADSY LNMLCIY 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.127 176.117 0.016 0.000 1.063 5 I CA 0.000 61.310 61.300 0.016 0.000 1.566 5 I CB 0.000 38.007 38.000 0.012 0.000 1.214 6 E N 4.791 125.003 120.200 0.020 0.000 2.422 6 E HA 0.154 4.503 4.350 -0.001 0.000 0.260 6 E C -0.500 176.110 176.600 0.016 0.000 1.108 6 E CA -0.183 56.228 56.400 0.018 0.000 0.943 6 E CB 0.551 30.264 29.700 0.022 0.000 0.961 6 E HN 0.508 nan 8.360 nan 0.000 0.443 7 K N 0.819 121.226 120.400 0.012 0.000 2.535 7 K HA 0.443 4.763 4.320 -0.001 0.000 0.253 7 K C -0.518 176.086 176.600 0.007 0.000 0.953 7 K CA -0.694 55.598 56.287 0.008 0.000 0.863 7 K CB 1.241 33.745 32.500 0.006 0.000 1.111 7 K HN 0.154 nan 8.250 nan 0.000 0.431 8 R N 3.767 124.271 120.500 0.007 0.000 2.480 8 R HA 0.046 4.385 4.340 -0.001 0.000 0.303 8 R C -1.916 174.385 176.300 0.003 0.000 0.985 8 R CA -1.073 55.030 56.100 0.006 0.000 1.051 8 R CB -0.274 30.028 30.300 0.005 0.000 0.935 8 R HN 0.527 nan 8.270 nan 0.000 0.410 9 P HA -0.094 nan 4.420 nan 0.000 0.270 9 P C -0.480 176.821 177.300 0.001 0.000 1.227 9 P CA -0.133 62.969 63.100 0.003 0.000 0.788 9 P CB 0.550 32.253 31.700 0.004 0.000 0.926 10 R N 0.630 121.131 120.500 0.002 0.000 2.526 10 R HA 0.030 4.369 4.340 -0.001 0.000 0.319 10 R C 0.723 177.024 176.300 0.001 0.000 0.888 10 R CA 1.009 57.109 56.100 0.001 0.000 1.127 10 R CB -1.118 29.183 30.300 0.002 0.000 0.888 10 R HN 0.551 nan 8.270 nan 0.000 0.410 11 T N 2.560 117.114 114.554 0.000 0.000 2.907 11 T HA 0.517 4.866 4.350 -0.001 0.000 0.290 11 T C -0.622 174.079 174.700 0.002 0.000 1.066 11 T CA -0.828 61.273 62.100 0.001 0.000 1.012 11 T CB 1.215 70.082 68.868 -0.001 0.000 1.184 11 T HN 0.533 nan 8.240 nan 0.000 0.522 12 R N 2.715 123.217 120.500 0.003 0.000 2.320 12 R HA 0.613 4.952 4.340 -0.001 0.000 0.319 12 R C -1.001 175.302 176.300 0.005 0.000 0.969 12 R CA -0.508 55.594 56.100 0.005 0.000 0.857 12 R CB 1.006 31.308 30.300 0.004 0.000 1.160 12 R HN 0.479 nan 8.270 nan 0.000 0.491 13 L N 1.093 122.320 121.223 0.007 0.000 2.333 13 L HA 0.473 4.812 4.340 -0.001 0.000 0.263 13 L C 0.443 177.322 176.870 0.015 0.000 1.014 13 L CA -0.905 53.939 54.840 0.007 0.000 0.820 13 L CB 2.387 44.445 42.059 -0.002 0.000 1.352 13 L HN 0.606 nan 8.230 nan 0.000 0.421 14 S N 0.278 115.987 115.700 0.015 0.000 2.614 14 S HA 0.293 4.762 4.470 -0.001 0.000 0.265 14 S C -2.045 172.581 174.600 0.043 0.000 1.303 14 S CA -0.983 57.230 58.200 0.022 0.000 1.000 14 S CB 1.089 64.299 63.200 0.016 0.000 0.935 14 S HN 0.407 nan 8.310 nan 0.000 0.551 15 P HA -0.175 nan 4.420 nan 0.000 0.217 15 P C 1.502 178.887 177.300 0.141 0.000 1.148 15 P CA 1.408 64.580 63.100 0.120 0.000 0.834 15 P CB 0.051 31.785 31.700 0.057 0.000 0.783 16 Q N -0.823 119.015 119.800 0.063 0.000 2.212 16 Q HA -0.096 4.243 4.340 -0.001 0.000 0.199 16 Q C 1.705 177.697 176.000 -0.014 0.000 0.950 16 Q CA 1.051 56.871 55.803 0.030 0.000 0.863 16 Q CB -0.066 28.687 28.738 0.024 0.000 0.944 16 Q HN -0.053 nan 8.270 nan 0.000 0.465 17 K N 0.208 120.604 120.400 -0.007 0.000 2.288 17 K HA -0.071 4.248 4.320 -0.001 0.000 0.201 17 K C 1.873 178.435 176.600 -0.062 0.000 1.048 17 K CA 0.743 57.015 56.287 -0.025 0.000 0.956 17 K CB 0.082 32.578 32.500 -0.007 0.000 0.746 17 K HN 0.002 nan 8.250 nan 0.000 0.461 18 R N 0.756 121.216 120.500 -0.067 0.000 2.080 18 R HA 0.064 4.403 4.340 -0.001 0.000 0.222 18 R C 1.881 177.931 176.300 -0.416 0.000 1.107 18 R CA 1.586 57.606 56.100 -0.133 0.000 0.980 18 R CB -0.173 30.143 30.300 0.028 0.000 0.879 18 R HN 0.049 nan 8.270 nan 0.000 0.439 19 K N -0.094 119.965 120.400 -0.569 0.000 2.032 19 K HA -0.149 4.170 4.320 -0.001 0.000 0.209 19 K C 1.880 178.208 176.600 -0.454 0.000 1.048 19 K CA 1.667 57.432 56.287 -0.869 0.000 0.927 19 K CB -0.355 31.837 32.500 -0.513 0.000 0.712 19 K HN 0.179 nan 8.250 nan 0.000 0.441 20 L N 1.641 122.704 121.223 -0.268 0.000 2.079 20 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 20 L C 2.383 179.128 176.870 -0.207 0.000 1.081 20 L CA 1.749 56.462 54.840 -0.212 0.000 0.752 20 L CB -0.622 41.381 42.059 -0.094 0.000 0.896 20 L HN 0.348 nan 8.230 nan 0.000 0.433 21 Q N -0.586 119.105 119.800 -0.181 0.000 2.061 21 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 21 Q C 2.236 178.143 176.000 -0.154 0.000 0.984 21 Q CA 2.291 58.013 55.803 -0.135 0.000 0.846 21 Q CB -0.175 28.497 28.738 -0.111 0.000 0.902 21 Q HN 0.644 nan 8.270 nan 0.000 0.421 22 L N -0.095 120.998 121.223 -0.216 0.000 2.056 22 L HA -0.202 4.138 4.340 -0.001 0.000 0.207 22 L C 2.629 179.408 176.870 -0.151 0.000 1.078 22 L CA 0.820 55.565 54.840 -0.157 0.000 0.749 22 L CB -0.510 41.440 42.059 -0.182 0.000 0.901 22 L HN 0.340 nan 8.230 nan 0.000 0.433 23 M N 0.721 120.195 119.600 -0.210 0.000 2.073 23 M HA -0.248 4.232 4.480 -0.001 0.000 0.258 23 M C 2.012 178.114 176.300 -0.330 0.000 1.070 23 M CA 1.889 56.974 55.300 -0.358 0.000 1.103 23 M CB -0.458 31.767 32.600 -0.626 0.000 1.321 23 M HN 0.105 nan 8.290 nan 0.000 0.405 24 E N -0.435 119.629 120.200 -0.226 0.000 2.085 24 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 24 E C 2.012 178.594 176.600 -0.030 0.000 0.994 24 E CA 1.830 58.195 56.400 -0.060 0.000 0.801 24 E CB -0.307 29.395 29.700 0.003 0.000 0.743 24 E HN 0.597 nan 8.360 nan 0.000 0.453 25 I N 0.679 121.201 120.570 -0.081 0.000 2.315 25 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 25 I C 2.432 178.454 176.117 -0.158 0.000 1.117 25 I CA 0.823 62.076 61.300 -0.078 0.000 1.404 25 I CB -0.246 37.710 38.000 -0.074 0.000 1.071 25 I HN 0.105 nan 8.210 nan 0.000 0.419 26 A N 1.042 123.705 122.820 -0.263 0.000 1.865 26 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 26 A C 2.261 179.514 177.584 -0.552 0.000 1.191 26 A CA 1.593 53.333 52.037 -0.495 0.000 0.623 26 A CB -1.024 17.586 19.000 -0.650 0.000 0.826 26 A HN 0.403 nan 8.150 nan 0.000 0.444 27 L N -0.821 120.204 121.223 -0.329 0.000 2.265 27 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 27 L C 2.521 179.319 176.870 -0.121 0.000 1.117 27 L CA 1.526 56.300 54.840 -0.111 0.000 0.782 27 L CB -0.376 41.764 42.059 0.135 0.000 0.914 27 L HN 0.645 nan 8.230 nan 0.000 0.441 28 E N -0.009 120.071 120.200 -0.200 0.000 2.170 28 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 28 E C 2.125 178.591 176.600 -0.222 0.000 0.981 28 E CA 0.683 56.819 56.400 -0.439 0.000 0.830 28 E CB 0.317 29.906 29.700 -0.185 0.000 0.775 28 E HN 0.266 nan 8.360 nan 0.000 0.470 29 V N 0.704 120.569 119.914 -0.081 0.000 2.488 29 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 29 V C 1.958 178.184 176.094 0.220 0.000 1.046 29 V CA 1.123 63.454 62.300 0.052 0.000 1.053 29 V CB -0.533 31.336 31.823 0.077 0.000 0.679 29 V HN 0.270 nan 8.190 nan 0.000 0.458 30 F N 1.216 121.119 119.950 -0.079 0.000 2.113 30 F HA -0.024 4.502 4.527 -0.001 0.000 0.297 30 F C 2.532 178.315 175.800 -0.029 0.000 1.103 30 F CA 0.950 58.920 58.000 -0.050 0.000 1.248 30 F CB -1.497 37.475 39.000 -0.046 0.000 0.999 30 F HN 0.120 nan 8.300 nan 0.000 0.475 31 A N -0.267 122.648 122.820 0.158 0.000 1.978 31 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 31 A C 2.185 179.803 177.584 0.057 0.000 1.170 31 A CA 1.689 53.785 52.037 0.099 0.000 0.636 31 A CB -0.591 18.428 19.000 0.032 0.000 0.810 31 A HN 0.371 nan 8.150 nan 0.000 0.448 32 K N -1.524 118.880 120.400 0.007 0.000 2.356 32 K HA 0.120 4.439 4.320 -0.001 0.000 0.195 32 K C 1.194 177.810 176.600 0.026 0.000 1.037 32 K CA 0.525 56.819 56.287 0.012 0.000 1.014 32 K CB 0.256 32.746 32.500 -0.016 0.000 0.815 32 K HN 0.344 nan 8.250 nan 0.000 0.507 33 R N -0.022 120.500 120.500 0.036 0.000 2.549 33 R HA 0.162 4.501 4.340 -0.001 0.000 0.344 33 R C -0.312 175.981 176.300 -0.012 0.000 0.979 33 R CA 0.064 56.175 56.100 0.018 0.000 1.140 33 R CB 1.750 32.067 30.300 0.027 0.000 1.377 33 R HN 0.179 nan 8.270 nan 0.000 0.541 34 G N 1.959 110.754 108.800 -0.008 0.000 2.721 34 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.686 34 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.686 34 G C -0.291 174.472 174.900 -0.229 0.000 1.236 34 G CA -1.072 43.992 45.100 -0.061 0.000 0.786 34 G HN 0.014 nan 8.290 nan 0.000 0.616 35 I N 1.535 121.946 120.570 -0.265 0.000 2.948 35 I HA 0.242 4.411 4.170 -0.001 0.000 0.303 35 I C 2.143 177.733 176.117 -0.878 0.000 1.224 35 I CA 1.924 62.862 61.300 -0.603 0.000 1.442 35 I CB -0.473 37.342 38.000 -0.308 0.000 1.328 35 I HN 2.349 nan 8.210 nan 0.000 0.578 36 G N 5.462 113.247 108.800 -1.692 0.000 2.302 36 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.263 36 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.263 36 G C 1.187 175.739 174.900 -0.579 0.000 0.995 36 G CA 0.629 45.154 45.100 -0.958 0.000 0.622 36 G HN 0.649 nan 8.290 nan 0.000 0.538 37 R N 1.393 121.573 120.500 -0.534 0.000 3.441 37 R HA 0.422 4.761 4.340 -0.001 0.000 0.225 37 R C 0.922 177.226 176.300 0.006 0.000 1.756 37 R CA 0.730 56.722 56.100 -0.181 0.000 1.504 37 R CB -0.827 29.398 30.300 -0.126 0.000 1.183 37 R HN 0.534 nan 8.270 nan 0.000 0.567 38 G N -1.245 107.651 108.800 0.160 0.000 2.638 38 G HA2 0.575 4.535 3.960 -0.001 0.000 0.302 38 G HA3 0.575 4.535 3.960 -0.001 0.000 0.302 38 G C -1.061 173.993 174.900 0.256 0.000 1.365 38 G CA -0.632 44.664 45.100 0.327 0.000 0.987 38 G HN 0.236 nan 8.290 nan 0.000 0.495 39 G N -0.373 108.538 108.800 0.184 0.000 2.481 39 G HA2 0.475 4.435 3.960 -0.001 0.000 0.315 39 G HA3 0.475 4.435 3.960 -0.001 0.000 0.315 39 G C 0.355 175.394 174.900 0.231 0.000 1.231 39 G CA -0.472 44.770 45.100 0.237 0.000 0.968 39 G HN 0.537 nan 8.290 nan 0.000 0.482 40 H N 1.229 120.341 119.070 0.071 0.000 2.357 40 H HA -0.185 4.370 4.556 -0.002 0.000 0.296 40 H C 2.761 178.048 175.328 -0.069 0.000 1.108 40 H CA 2.217 58.268 56.048 0.006 0.000 1.273 40 H CB -0.267 29.515 29.762 0.035 0.000 1.367 40 H HN 0.541 nan 8.280 nan 0.000 0.498 41 A N 0.964 123.860 122.820 0.127 0.000 1.877 41 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 41 A C 2.085 179.686 177.584 0.029 0.000 1.186 41 A CA 1.874 53.941 52.037 0.051 0.000 0.620 41 A CB -0.421 18.628 19.000 0.081 0.000 0.822 41 A HN 0.413 nan 8.150 nan 0.000 0.443 42 D N -0.019 120.409 120.400 0.048 0.000 2.123 42 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 42 D C 1.913 178.215 176.300 0.005 0.000 0.992 42 D CA 1.384 55.402 54.000 0.030 0.000 0.833 42 D CB -0.292 40.535 40.800 0.046 0.000 0.954 42 D HN 0.525 nan 8.370 nan 0.000 0.455 43 I N 1.393 121.958 120.570 -0.008 0.000 2.286 43 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 43 I C 2.618 178.710 176.117 -0.042 0.000 1.115 43 I CA 0.793 62.069 61.300 -0.042 0.000 1.392 43 I CB -0.174 37.784 38.000 -0.070 0.000 1.065 43 I HN -0.078 nan 8.210 nan 0.000 0.418 44 A N 0.686 123.478 122.820 -0.046 0.000 1.855 44 A HA -0.210 4.109 4.320 -0.001 0.000 0.215 44 A C 2.180 179.747 177.584 -0.029 0.000 1.191 44 A CA 1.554 53.559 52.037 -0.053 0.000 0.613 44 A CB -0.634 18.318 19.000 -0.081 0.000 0.829 44 A HN 0.404 nan 8.150 nan 0.000 0.442 45 E N -0.186 120.005 120.200 -0.015 0.000 2.097 45 E HA -0.212 4.137 4.350 -0.001 0.000 0.196 45 E C 1.875 178.472 176.600 -0.005 0.000 1.000 45 E CA 1.528 57.925 56.400 -0.004 0.000 0.804 45 E CB -0.377 29.326 29.700 0.005 0.000 0.740 45 E HN 0.728 nan 8.360 nan 0.000 0.454 46 I N 0.772 121.337 120.570 -0.008 0.000 2.233 46 I HA -0.185 3.984 4.170 -0.001 0.000 0.243 46 I C 2.491 178.602 176.117 -0.011 0.000 1.093 46 I CA 0.870 62.165 61.300 -0.007 0.000 1.380 46 I CB -0.291 37.703 38.000 -0.010 0.000 1.067 46 I HN 0.056 nan 8.210 nan 0.000 0.413 47 A N -0.616 122.192 122.820 -0.021 0.000 2.121 47 A HA -0.153 4.167 4.320 -0.001 0.000 0.218 47 A C 1.330 178.905 177.584 -0.016 0.000 1.154 47 A CA 0.631 52.654 52.037 -0.024 0.000 0.679 47 A CB -0.129 18.849 19.000 -0.038 0.000 0.795 47 A HN 0.564 nan 8.150 nan 0.000 0.458 48 Q N -1.845 117.947 119.800 -0.013 0.000 2.503 48 Q HA -0.154 4.185 4.340 -0.001 0.000 0.267 48 Q C 0.132 176.127 176.000 -0.009 0.000 1.030 48 Q CA 1.067 56.865 55.803 -0.008 0.000 1.041 48 Q CB -2.767 25.969 28.738 -0.003 0.000 1.406 48 Q HN 1.172 nan 8.270 nan 0.000 0.524 49 V N -2.663 117.242 119.914 -0.015 0.000 3.193 49 V HA 0.840 4.959 4.120 -0.001 0.000 0.320 49 V C 0.710 176.792 176.094 -0.020 0.000 1.112 49 V CA -0.202 62.091 62.300 -0.013 0.000 1.026 49 V CB 1.993 33.809 31.823 -0.011 0.000 1.128 49 V HN 0.342 nan 8.190 nan 0.000 0.452 50 S N 0.298 115.989 115.700 -0.016 0.000 2.565 50 S HA 0.280 4.749 4.470 -0.001 0.000 0.276 50 S C 0.938 175.502 174.600 -0.061 0.000 1.326 50 S CA -0.016 58.173 58.200 -0.019 0.000 1.045 50 S CB 1.127 64.328 63.200 0.001 0.000 0.918 50 S HN 1.083 nan 8.310 nan 0.000 0.505 51 V N 2.979 122.841 119.914 -0.087 0.000 2.469 51 V HA -0.212 3.907 4.120 -0.001 0.000 0.251 51 V C 2.966 178.831 176.094 -0.380 0.000 1.064 51 V CA 2.117 64.262 62.300 -0.259 0.000 1.066 51 V CB -2.037 29.669 31.823 -0.195 0.000 0.667 51 V HN 1.038 nan 8.190 nan 0.000 0.461 52 A N 0.432 123.226 122.820 -0.043 0.000 1.948 52 A HA -0.285 4.034 4.320 -0.001 0.000 0.220 52 A C 2.412 180.029 177.584 0.055 0.000 1.177 52 A CA 2.759 54.886 52.037 0.150 0.000 0.636 52 A CB -1.087 17.988 19.000 0.125 0.000 0.815 52 A HN 0.535 nan 8.150 nan 0.000 0.449 53 T N 0.002 114.539 114.554 -0.029 0.000 2.622 53 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 53 T C 1.909 176.613 174.700 0.006 0.000 1.047 53 T CA 1.909 63.996 62.100 -0.022 0.000 1.159 53 T CB -0.804 68.083 68.868 0.031 0.000 0.863 53 T HN 0.231 nan 8.240 nan 0.000 0.422 54 V N 1.170 121.049 119.914 -0.059 0.000 2.278 54 V HA -0.241 3.878 4.120 -0.001 0.000 0.251 54 V C 2.152 178.306 176.094 0.100 0.000 1.062 54 V CA 1.905 64.188 62.300 -0.029 0.000 1.038 54 V CB -1.220 30.511 31.823 -0.154 0.000 0.646 54 V HN 0.479 nan 8.190 nan 0.000 0.447 55 F N 0.723 120.798 119.950 0.209 0.000 2.126 55 F HA -0.209 4.317 4.527 -0.002 0.000 0.299 55 F C 2.402 178.250 175.800 0.081 0.000 1.096 55 F CA 1.928 60.062 58.000 0.224 0.000 1.255 55 F CB -0.650 38.429 39.000 0.132 0.000 0.997 55 F HN 0.185 nan 8.300 nan 0.000 0.479 56 N N -0.611 118.169 118.700 0.134 0.000 2.069 56 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 56 N C 1.567 176.946 175.510 -0.218 0.000 1.031 56 N CA 1.643 54.638 53.050 -0.092 0.000 0.852 56 N CB -0.457 37.869 38.487 -0.268 0.000 1.018 56 N HN 0.225 nan 8.380 nan 0.000 0.423 57 Y N -0.780 119.357 120.300 -0.272 0.000 2.200 57 Y HA -0.015 4.535 4.550 -0.000 0.000 0.290 57 Y C 0.096 175.691 175.900 -0.508 0.000 1.137 57 Y CA 0.763 58.510 58.100 -0.588 0.000 1.163 57 Y CB 0.069 37.811 38.460 -1.197 0.000 0.988 57 Y HN -0.049 nan 8.280 nan 0.000 0.518 58 F N -0.398 119.671 119.950 0.199 0.000 2.443 58 F HA 0.325 4.852 4.527 -0.000 0.000 0.369 58 F C -1.961 173.998 175.800 0.265 0.000 1.090 58 F CA -2.620 55.475 58.000 0.158 0.000 1.129 58 F CB 1.099 40.114 39.000 0.026 0.000 1.367 58 F HN -0.176 nan 8.300 nan 0.000 0.465 59 P HA -0.193 nan 4.420 nan 0.000 0.219 59 P C 0.705 178.167 177.300 0.270 0.000 1.161 59 P CA 2.034 65.281 63.100 0.243 0.000 0.909 59 P CB 0.075 31.865 31.700 0.151 0.000 0.793 60 T N -5.453 109.275 114.554 0.290 0.000 2.676 60 T HA 0.486 4.835 4.350 -0.001 0.000 0.269 60 T C 0.959 175.867 174.700 0.347 0.000 0.952 60 T CA -0.757 61.472 62.100 0.214 0.000 1.040 60 T CB 1.563 70.496 68.868 0.107 0.000 1.352 60 T HN -0.166 nan 8.240 nan 0.000 0.554 61 R N 0.423 121.043 120.500 0.199 0.000 2.119 61 R HA 0.117 4.456 4.340 -0.001 0.000 0.222 61 R C 1.979 178.382 176.300 0.171 0.000 1.088 61 R CA 1.634 57.900 56.100 0.276 0.000 0.984 61 R CB -0.681 29.699 30.300 0.134 0.000 0.884 61 R HN 0.806 nan 8.270 nan 0.000 0.447 62 E N 0.575 120.844 120.200 0.115 0.000 2.051 62 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 62 E C 1.449 178.094 176.600 0.076 0.000 0.991 62 E CA 1.405 57.851 56.400 0.077 0.000 0.799 62 E CB -0.155 29.583 29.700 0.063 0.000 0.748 62 E HN 0.429 nan 8.360 nan 0.000 0.449 63 D N 0.981 121.450 120.400 0.115 0.000 2.116 63 D HA -0.183 4.456 4.640 -0.001 0.000 0.193 63 D C 2.134 178.449 176.300 0.025 0.000 0.998 63 D CA 0.913 54.990 54.000 0.128 0.000 0.836 63 D CB -0.221 40.713 40.800 0.224 0.000 0.951 63 D HN 0.066 nan 8.370 nan 0.000 0.449 64 L N 1.079 122.268 121.223 -0.056 0.000 2.012 64 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 64 L C 2.286 178.937 176.870 -0.366 0.000 1.073 64 L CA 1.505 56.040 54.840 -0.508 0.000 0.748 64 L CB -0.603 41.206 42.059 -0.416 0.000 0.891 64 L HN -0.127 nan 8.230 nan 0.000 0.431 65 V N -0.036 119.823 119.914 -0.093 0.000 2.427 65 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 65 V C 2.279 178.337 176.094 -0.061 0.000 1.051 65 V CA 1.838 64.134 62.300 -0.006 0.000 1.048 65 V CB -0.894 30.949 31.823 0.033 0.000 0.666 65 V HN 0.473 nan 8.190 nan 0.000 0.456 66 D N 0.089 120.470 120.400 -0.033 0.000 2.097 66 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 66 D C 1.878 178.182 176.300 0.008 0.000 0.984 66 D CA 1.391 55.394 54.000 0.004 0.000 0.826 66 D CB -0.208 40.620 40.800 0.048 0.000 0.973 66 D HN 0.388 nan 8.370 nan 0.000 0.460 67 D N 0.562 120.955 120.400 -0.013 0.000 2.097 67 D HA -0.098 4.541 4.640 -0.001 0.000 0.195 67 D C 2.362 178.668 176.300 0.009 0.000 0.989 67 D CA 0.439 54.458 54.000 0.031 0.000 0.827 67 D CB -0.223 40.624 40.800 0.077 0.000 0.966 67 D HN 0.031 nan 8.370 nan 0.000 0.456 68 V N 1.155 120.983 119.914 -0.144 0.000 2.295 68 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 68 V C 2.631 178.747 176.094 0.036 0.000 1.049 68 V CA 1.183 63.409 62.300 -0.123 0.000 1.024 68 V CB -0.420 31.189 31.823 -0.357 0.000 0.648 68 V HN 0.192 nan 8.190 nan 0.000 0.447 69 L N -0.129 121.039 121.223 -0.091 0.000 2.156 69 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 69 L C 2.371 179.310 176.870 0.114 0.000 1.095 69 L CA 1.195 55.886 54.840 -0.248 0.000 0.770 69 L CB -0.688 40.826 42.059 -0.908 0.000 0.914 69 L HN 0.373 nan 8.230 nan 0.000 0.439 70 N N -0.126 118.657 118.700 0.139 0.000 2.309 70 N HA -0.183 4.557 4.740 -0.001 0.000 0.182 70 N C 1.756 177.377 175.510 0.184 0.000 1.018 70 N CA 1.174 54.338 53.050 0.190 0.000 0.876 70 N CB -0.057 38.518 38.487 0.146 0.000 0.972 70 N HN 0.249 nan 8.380 nan 0.000 0.434 71 F N 1.717 121.691 119.950 0.041 0.000 2.128 71 F HA -0.076 4.451 4.527 -0.001 0.000 0.295 71 F C 2.188 177.991 175.800 0.005 0.000 1.100 71 F CA 0.767 58.769 58.000 0.004 0.000 1.260 71 F CB -0.424 38.568 39.000 -0.013 0.000 1.009 71 F HN -0.266 nan 8.300 nan 0.000 0.476 72 V N -0.016 120.015 119.914 0.194 0.000 2.392 72 V HA -0.320 3.799 4.120 -0.001 0.000 0.249 72 V C 2.367 178.538 176.094 0.128 0.000 1.059 72 V CA 1.794 64.231 62.300 0.228 0.000 1.051 72 V CB -0.768 31.379 31.823 0.540 0.000 0.658 72 V HN 0.311 nan 8.190 nan 0.000 0.455 73 V N -0.426 119.631 119.914 0.238 0.000 2.358 73 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 73 V C 2.508 178.559 176.094 -0.072 0.000 1.047 73 V CA 2.238 64.645 62.300 0.178 0.000 1.035 73 V CB -0.769 31.183 31.823 0.215 0.000 0.658 73 V HN 0.463 nan 8.190 nan 0.000 0.452 74 R N -0.315 120.078 120.500 -0.178 0.000 2.073 74 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 74 R C 2.531 178.533 176.300 -0.497 0.000 1.134 74 R CA 1.526 57.455 56.100 -0.286 0.000 0.952 74 R CB -0.174 29.958 30.300 -0.279 0.000 0.850 74 R HN 0.467 nan 8.270 nan 0.000 0.433 75 Q N -0.443 118.855 119.800 -0.837 0.000 2.077 75 Q HA -0.243 4.096 4.340 -0.001 0.000 0.206 75 Q C 1.861 177.203 176.000 -1.096 0.000 0.989 75 Q CA 1.672 56.722 55.803 -1.256 0.000 0.853 75 Q CB -0.672 26.693 28.738 -2.288 0.000 0.907 75 Q HN 0.470 nan 8.270 nan 0.000 0.418 76 Y N 1.182 120.883 120.300 -0.997 0.000 2.242 76 Y HA -0.178 4.371 4.550 -0.002 0.000 0.291 76 Y C 2.712 178.436 175.900 -0.294 0.000 1.137 76 Y CA 1.466 59.190 58.100 -0.627 0.000 1.181 76 Y CB -0.330 37.529 38.460 -1.002 0.000 0.989 76 Y HN 0.121 nan 8.280 nan 0.000 0.527 77 S N 0.270 115.806 115.700 -0.273 0.000 2.359 77 S HA -0.225 4.244 4.470 -0.001 0.000 0.224 77 S C 1.858 176.310 174.600 -0.246 0.000 1.035 77 S CA 1.944 60.020 58.200 -0.208 0.000 1.018 77 S CB -0.438 62.679 63.200 -0.138 0.000 0.876 77 S HN 0.633 nan 8.310 nan 0.000 0.448 78 N N 0.301 118.840 118.700 -0.268 0.000 2.331 78 N HA -0.016 4.723 4.740 -0.001 0.000 0.180 78 N C 1.411 176.780 175.510 -0.235 0.000 1.019 78 N CA 0.899 53.804 53.050 -0.240 0.000 0.881 78 N CB -0.628 37.716 38.487 -0.239 0.000 0.972 78 N HN 0.589 nan 8.380 nan 0.000 0.435 79 F N 1.827 121.557 119.950 -0.367 0.000 2.134 79 F HA -0.044 4.482 4.527 -0.002 0.000 0.299 79 F C 1.991 177.627 175.800 -0.273 0.000 1.097 79 F CA 1.034 58.900 58.000 -0.224 0.000 1.264 79 F CB -0.131 38.834 39.000 -0.059 0.000 1.001 79 F HN -0.097 nan 8.300 nan 0.000 0.479 80 L N -0.368 120.739 121.223 -0.193 0.000 2.056 80 L HA -0.196 4.143 4.340 -0.001 0.000 0.207 80 L C 2.294 179.025 176.870 -0.232 0.000 1.078 80 L CA 1.766 56.479 54.840 -0.211 0.000 0.749 80 L CB -1.148 40.756 42.059 -0.259 0.000 0.901 80 L HN 0.151 nan 8.230 nan 0.000 0.433 81 T N -1.558 112.854 114.554 -0.238 0.000 2.867 81 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 81 T C 1.303 175.844 174.700 -0.264 0.000 1.057 81 T CA 1.175 63.150 62.100 -0.209 0.000 1.136 81 T CB -0.197 68.565 68.868 -0.176 0.000 0.874 81 T HN 0.252 nan 8.240 nan 0.000 0.466 82 D N 0.496 120.654 120.400 -0.403 0.000 2.162 82 D HA -0.035 4.604 4.640 -0.001 0.000 0.203 82 D C 1.665 177.593 176.300 -0.619 0.000 0.967 82 D CA 0.930 54.598 54.000 -0.553 0.000 0.840 82 D CB -0.077 40.240 40.800 -0.804 0.000 0.972 82 D HN 0.459 nan 8.370 nan 0.000 0.482 83 H N -0.955 117.910 119.070 -0.342 0.000 2.652 83 H HA 0.322 4.877 4.556 -0.001 0.000 0.274 83 H C 0.184 175.384 175.328 -0.214 0.000 1.021 83 H CA -0.108 55.755 56.048 -0.308 0.000 1.187 83 H CB 1.158 30.639 29.762 -0.469 0.000 1.505 83 H HN 0.116 nan 8.280 nan 0.000 0.530 84 I N 2.063 122.561 120.570 -0.119 0.000 2.328 84 I HA 0.072 4.241 4.170 -0.001 0.000 0.287 84 I C -0.176 175.875 176.117 -0.110 0.000 1.012 84 I CA -0.436 60.793 61.300 -0.119 0.000 1.195 84 I CB 1.514 39.431 38.000 -0.137 0.000 1.350 84 I HN -0.111 nan 8.210 nan 0.000 0.464 85 D N 7.595 127.937 120.400 -0.096 0.000 2.454 85 D HA 0.235 4.874 4.640 -0.001 0.000 0.225 85 D C 0.958 177.210 176.300 -0.081 0.000 1.081 85 D CA -0.385 53.566 54.000 -0.081 0.000 0.864 85 D CB 1.342 42.101 40.800 -0.067 0.000 1.040 85 D HN 0.456 nan 8.370 nan 0.000 0.517 86 L N 2.016 123.194 121.223 -0.076 0.000 2.551 86 L HA -0.075 4.264 4.340 -0.001 0.000 0.230 86 L C 1.091 177.930 176.870 -0.052 0.000 1.163 86 L CA 0.655 55.455 54.840 -0.068 0.000 0.826 86 L CB -0.031 41.994 42.059 -0.056 0.000 0.943 86 L HN 0.264 nan 8.230 nan 0.000 0.452 87 D N -0.273 120.097 120.400 -0.049 0.000 2.339 87 D HA 0.204 4.843 4.640 -0.001 0.000 0.217 87 D C 0.864 177.140 176.300 -0.039 0.000 1.050 87 D CA 0.368 54.344 54.000 -0.039 0.000 0.856 87 D CB 0.640 41.419 40.800 -0.035 0.000 0.922 87 D HN 0.270 nan 8.370 nan 0.000 0.518 88 L N 0.219 121.412 121.223 -0.049 0.000 2.397 88 L HA 0.298 4.637 4.340 -0.001 0.000 0.266 88 L C 0.391 177.230 176.870 -0.052 0.000 1.040 88 L CA -1.053 53.758 54.840 -0.050 0.000 0.800 88 L CB 0.800 42.825 42.059 -0.056 0.000 1.324 88 L HN -0.320 nan 8.230 nan 0.000 0.469 89 D N 0.085 120.453 120.400 -0.053 0.000 2.424 89 D HA 0.000 4.639 4.640 -0.001 0.000 0.244 89 D C 0.755 177.017 176.300 -0.063 0.000 1.134 89 D CA 0.169 54.137 54.000 -0.053 0.000 0.881 89 D CB 1.822 42.581 40.800 -0.069 0.000 1.191 89 D HN 0.284 nan 8.370 nan 0.000 0.445 90 V N 4.037 123.927 119.914 -0.039 0.000 2.343 90 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 90 V C 2.166 178.235 176.094 -0.041 0.000 1.051 90 V CA 2.133 64.394 62.300 -0.065 0.000 1.036 90 V CB -0.202 31.638 31.823 0.028 0.000 0.654 90 V HN 0.609 nan 8.190 nan 0.000 0.451 91 K N -0.815 119.575 120.400 -0.016 0.000 2.281 91 K HA -0.166 4.153 4.320 -0.001 0.000 0.203 91 K C 1.851 178.426 176.600 -0.042 0.000 1.046 91 K CA 2.084 58.349 56.287 -0.037 0.000 0.938 91 K CB -0.228 32.098 32.500 -0.291 0.000 0.737 91 K HN 0.634 nan 8.250 nan 0.000 0.458 92 T N 0.573 115.088 114.554 -0.066 0.000 2.852 92 T HA -0.005 4.344 4.350 -0.001 0.000 0.256 92 T C 1.477 176.140 174.700 -0.062 0.000 1.038 92 T CA 0.789 62.854 62.100 -0.058 0.000 1.141 92 T CB -0.237 68.593 68.868 -0.063 0.000 0.869 92 T HN 0.255 nan 8.240 nan 0.000 0.439 93 N N 1.571 120.212 118.700 -0.097 0.000 2.149 93 N HA -0.009 4.730 4.740 -0.001 0.000 0.188 93 N C 1.855 177.283 175.510 -0.136 0.000 1.019 93 N CA 0.949 53.921 53.050 -0.130 0.000 0.857 93 N CB -0.423 37.946 38.487 -0.198 0.000 0.997 93 N HN 0.360 nan 8.380 nan 0.000 0.426 94 L N 0.775 121.910 121.223 -0.148 0.000 2.141 94 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 94 L C 2.519 179.447 176.870 0.097 0.000 1.094 94 L CA 0.909 55.684 54.840 -0.107 0.000 0.763 94 L CB -0.355 41.681 42.059 -0.039 0.000 0.908 94 L HN 0.212 nan 8.230 nan 0.000 0.437 95 Q N -0.310 119.532 119.800 0.070 0.000 2.123 95 Q HA -0.184 4.155 4.340 -0.001 0.000 0.199 95 Q C 2.294 178.337 176.000 0.072 0.000 0.966 95 Q CA 2.059 57.916 55.803 0.090 0.000 0.845 95 Q CB 0.103 28.862 28.738 0.036 0.000 0.907 95 Q HN 0.620 nan 8.270 nan 0.000 0.439 96 T N -1.380 113.189 114.554 0.024 0.000 2.770 96 T HA -0.082 4.267 4.350 -0.001 0.000 0.263 96 T C 1.910 176.640 174.700 0.051 0.000 1.039 96 T CA 0.741 62.831 62.100 -0.016 0.000 1.142 96 T CB -0.491 68.344 68.868 -0.056 0.000 0.868 96 T HN 0.246 nan 8.240 nan 0.000 0.435 97 L N 0.597 121.904 121.223 0.139 0.000 2.043 97 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 97 L C 3.190 180.510 176.870 0.750 0.000 1.075 97 L CA 1.553 56.637 54.840 0.406 0.000 0.752 97 L CB -0.684 41.555 42.059 0.300 0.000 0.891 97 L HN 0.478 nan 8.230 nan 0.000 0.432 98 C N -0.646 119.030 119.300 0.627 0.000 2.489 98 C HA -0.125 4.334 4.460 -0.001 0.000 0.279 98 C C 2.741 177.987 174.990 0.426 0.000 1.266 98 C CA 0.476 59.884 59.018 0.650 0.000 1.707 98 C CB -0.623 27.435 27.740 0.529 0.000 2.059 98 C HN 0.419 nan 8.230 nan 0.000 0.481 99 K N 0.766 121.339 120.400 0.288 0.000 2.057 99 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 99 K C 2.056 178.824 176.600 0.281 0.000 1.049 99 K CA 1.202 57.641 56.287 0.254 0.000 0.931 99 K CB -0.136 32.318 32.500 -0.077 0.000 0.714 99 K HN 0.442 nan 8.250 nan 0.000 0.440 100 E N 0.439 120.738 120.200 0.165 0.000 2.106 100 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 100 E C 1.876 178.736 176.600 0.433 0.000 0.984 100 E CA 0.843 57.312 56.400 0.115 0.000 0.806 100 E CB -0.131 29.251 29.700 -0.530 0.000 0.750 100 E HN 0.304 nan 8.360 nan 0.000 0.458 101 M N 0.931 120.873 119.600 0.570 0.000 2.099 101 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 101 M C 2.136 178.541 176.300 0.175 0.000 1.067 101 M CA 1.184 56.651 55.300 0.279 0.000 1.124 101 M CB -0.489 32.099 32.600 -0.021 0.000 1.353 101 M HN -0.076 nan 8.290 nan 0.000 0.410 102 V N 1.228 121.262 119.914 0.199 0.000 2.287 102 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 102 V C 2.552 178.689 176.094 0.072 0.000 1.053 102 V CA 2.314 64.677 62.300 0.104 0.000 1.027 102 V CB -1.010 30.875 31.823 0.103 0.000 0.646 102 V HN 0.550 nan 8.190 nan 0.000 0.447 103 K N -0.317 120.196 120.400 0.188 0.000 1.991 103 K HA -0.250 4.069 4.320 -0.001 0.000 0.212 103 K C 2.190 178.856 176.600 0.109 0.000 1.049 103 K CA 2.016 58.398 56.287 0.159 0.000 0.932 103 K CB -0.365 32.278 32.500 0.238 0.000 0.717 103 K HN 0.291 nan 8.250 nan 0.000 0.441 104 L N 1.065 122.381 121.223 0.155 0.000 2.042 104 L HA -0.153 4.187 4.340 -0.001 0.000 0.210 104 L C 2.274 179.159 176.870 0.026 0.000 1.076 104 L CA 2.163 57.070 54.840 0.112 0.000 0.749 104 L CB -0.803 41.358 42.059 0.170 0.000 0.893 104 L HN 0.331 nan 8.230 nan 0.000 0.432 105 A N -1.471 121.377 122.820 0.048 0.000 1.930 105 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 105 A C 2.150 179.722 177.584 -0.020 0.000 1.175 105 A CA 1.714 53.786 52.037 0.059 0.000 0.627 105 A CB -0.512 18.553 19.000 0.108 0.000 0.815 105 A HN 0.427 nan 8.150 nan 0.000 0.443 106 M N 0.338 119.914 119.600 -0.041 0.000 2.539 106 M HA -0.074 4.405 4.480 -0.001 0.000 0.261 106 M C 0.956 177.232 176.300 -0.041 0.000 1.069 106 M CA 1.296 56.556 55.300 -0.067 0.000 1.081 106 M CB -1.278 31.270 32.600 -0.088 0.000 1.412 106 M HN 0.395 nan 8.290 nan 0.000 0.482 107 T N -1.223 113.317 114.554 -0.023 0.000 3.145 107 T HA 0.039 4.388 4.350 -0.001 0.000 0.255 107 T C 0.297 174.964 174.700 -0.055 0.000 1.039 107 T CA -0.131 61.954 62.100 -0.026 0.000 0.928 107 T CB -0.067 68.799 68.868 -0.004 0.000 1.029 107 T HN 0.296 nan 8.240 nan 0.000 0.554 108 D N 0.948 121.320 120.400 -0.046 0.000 2.699 108 D HA -0.174 4.465 4.640 -0.001 0.000 0.239 108 D C 0.123 176.350 176.300 -0.121 0.000 1.136 108 D CA 0.048 54.025 54.000 -0.038 0.000 0.668 108 D CB -1.854 38.931 40.800 -0.026 0.000 1.060 108 D HN 0.572 nan 8.370 nan 0.000 0.429 109 C N 1.751 120.988 119.300 -0.105 0.000 2.657 109 C HA 0.108 4.567 4.460 -0.001 0.000 0.404 109 C C 2.090 177.035 174.990 -0.075 0.000 1.369 109 C CA -0.455 58.445 59.018 -0.197 0.000 1.665 109 C CB -0.327 27.203 27.740 -0.350 0.000 2.453 109 C HN 0.389 nan 8.230 nan 0.000 0.599 110 H N 5.099 124.188 119.070 0.032 0.000 2.357 110 H HA -0.065 4.490 4.556 -0.002 0.000 0.301 110 H C 2.003 177.448 175.328 0.194 0.000 1.082 110 H CA 2.319 58.443 56.048 0.125 0.000 1.342 110 H CB -0.443 29.414 29.762 0.158 0.000 1.389 110 H HN 0.995 nan 8.280 nan 0.000 0.511 111 W N 0.757 122.252 121.300 0.325 0.000 2.425 111 W HA -0.067 4.592 4.660 -0.001 0.000 0.277 111 W C 1.396 178.059 176.519 0.239 0.000 1.231 111 W CA 0.172 57.688 57.345 0.285 0.000 1.248 111 W CB -1.039 28.562 29.460 0.236 0.000 1.117 111 W HN 0.055 nan 8.180 nan 0.000 0.568 112 L N 2.478 123.409 121.223 -0.487 0.000 1.988 112 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 112 L C 2.900 179.751 176.870 -0.031 0.000 1.071 112 L CA 2.747 57.243 54.840 -0.574 0.000 0.744 112 L CB -1.382 40.232 42.059 -0.742 0.000 0.893 112 L HN -0.091 nan 8.230 nan 0.000 0.433 113 K N -0.592 119.909 120.400 0.167 0.000 2.015 113 K HA -0.198 4.121 4.320 -0.001 0.000 0.216 113 K C 1.838 178.625 176.600 0.312 0.000 1.052 113 K CA 2.619 59.135 56.287 0.382 0.000 0.937 113 K CB -0.985 31.781 32.500 0.444 0.000 0.719 113 K HN 0.213 nan 8.250 nan 0.000 0.446 114 V N -0.118 119.995 119.914 0.331 0.000 2.469 114 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 114 V C 2.020 178.372 176.094 0.429 0.000 1.064 114 V CA 2.030 64.542 62.300 0.354 0.000 1.066 114 V CB -0.640 31.416 31.823 0.388 0.000 0.667 114 V HN 0.594 nan 8.190 nan 0.000 0.461 115 W N -0.378 121.069 121.300 0.245 0.000 2.453 115 W HA -0.071 4.588 4.660 -0.002 0.000 0.289 115 W C 2.072 178.598 176.519 0.011 0.000 1.215 115 W CA 0.935 58.437 57.345 0.262 0.000 1.297 115 W CB -0.311 29.248 29.460 0.165 0.000 1.113 115 W HN 0.223 nan 8.180 nan 0.000 0.551 116 F N 1.106 120.993 119.950 -0.105 0.000 2.084 116 F HA -0.122 4.404 4.527 -0.001 0.000 0.296 116 F C 2.587 178.066 175.800 -0.534 0.000 1.111 116 F CA 2.190 59.866 58.000 -0.539 0.000 1.224 116 F CB -1.292 37.326 39.000 -0.637 0.000 0.991 116 F HN -0.055 nan 8.300 nan 0.000 0.471 117 E N -1.222 118.986 120.200 0.013 0.000 2.160 117 E HA -0.296 4.053 4.350 -0.001 0.000 0.195 117 E C 1.968 178.536 176.600 -0.054 0.000 0.991 117 E CA 1.368 57.772 56.400 0.007 0.000 0.810 117 E CB -0.399 29.378 29.700 0.130 0.000 0.742 117 E HN 0.491 nan 8.360 nan 0.000 0.466 118 W N 0.890 122.019 121.300 -0.286 0.000 2.905 118 W HA 0.026 4.685 4.660 -0.001 0.000 0.251 118 W C 2.133 178.075 176.519 -0.962 0.000 1.305 118 W CA 1.247 58.382 57.345 -0.351 0.000 1.465 118 W CB -0.101 29.326 29.460 -0.054 0.000 1.122 118 W HN 0.120 nan 8.180 nan 0.000 0.659 119 S N -0.610 114.277 115.700 -1.354 0.000 2.456 119 S HA 0.220 4.690 4.470 -0.001 0.000 0.224 119 S C 1.587 175.543 174.600 -1.073 0.000 1.035 119 S CA 0.474 57.412 58.200 -2.104 0.000 0.940 119 S CB -0.386 61.834 63.200 -1.633 0.000 0.799 119 S HN 0.087 nan 8.310 nan 0.000 0.508 120 A N 1.343 123.730 122.820 -0.721 0.000 2.640 120 A HA 0.585 4.905 4.320 -0.001 0.000 0.282 120 A C 0.613 178.029 177.584 -0.280 0.000 1.357 120 A CA -0.299 51.456 52.037 -0.471 0.000 0.946 120 A CB -0.468 18.218 19.000 -0.524 0.000 1.065 120 A HN 0.371 nan 8.150 nan 0.000 0.541 121 S N -0.523 115.004 115.700 -0.289 0.000 2.438 121 S HA 0.336 4.805 4.470 -0.001 0.000 0.293 121 S C 1.100 175.688 174.600 -0.020 0.000 1.141 121 S CA 0.299 58.443 58.200 -0.093 0.000 1.080 121 S CB 0.862 64.062 63.200 -0.000 0.000 0.978 121 S HN 0.474 nan 8.310 nan 0.000 0.479 122 T N 4.125 118.682 114.554 0.005 0.000 3.060 122 T HA 0.229 4.578 4.350 -0.001 0.000 0.249 122 T C 0.489 175.306 174.700 0.195 0.000 1.079 122 T CA -0.095 62.014 62.100 0.016 0.000 1.013 122 T CB -0.106 68.731 68.868 -0.052 0.000 0.975 122 T HN 0.538 nan 8.240 nan 0.000 0.518 123 R N 2.792 123.401 120.500 0.183 0.000 2.585 123 R HA 0.153 4.493 4.340 -0.001 0.000 0.275 123 R C 1.164 177.612 176.300 0.247 0.000 1.018 123 R CA -0.000 56.200 56.100 0.167 0.000 1.072 123 R CB -0.001 30.360 30.300 0.101 0.000 0.953 123 R HN 0.180 nan 8.270 nan 0.000 0.419 124 D N 1.996 122.499 120.400 0.171 0.000 2.104 124 D HA -0.149 4.490 4.640 -0.001 0.000 0.194 124 D C 0.163 176.384 176.300 -0.133 0.000 0.994 124 D CA 1.424 55.482 54.000 0.096 0.000 0.830 124 D CB 0.212 41.058 40.800 0.077 0.000 0.959 124 D HN 0.474 nan 8.370 nan 0.000 0.452 125 E N -0.565 119.596 120.200 -0.065 0.000 2.320 125 E HA 0.135 4.485 4.350 -0.001 0.000 0.234 125 E C 0.467 177.041 176.600 -0.043 0.000 1.290 125 E CA -0.129 56.216 56.400 -0.090 0.000 1.545 125 E CB 0.432 30.108 29.700 -0.040 0.000 1.379 125 E HN 0.022 nan 8.360 nan 0.000 0.437 126 V N -0.931 118.950 119.914 -0.056 0.000 3.837 126 V HA -0.030 4.089 4.120 -0.001 0.000 0.182 126 V C 1.730 177.889 176.094 0.108 0.000 1.356 126 V CA 0.200 62.572 62.300 0.121 0.000 1.260 126 V CB -0.715 31.229 31.823 0.202 0.000 1.287 126 V HN 0.591 nan 8.190 nan 0.000 0.572 127 W N 1.889 123.210 121.300 0.035 0.000 2.364 127 W HA -0.042 4.617 4.660 -0.001 0.000 0.281 127 W C -1.038 175.480 176.519 -0.002 0.000 1.219 127 W CA 1.606 58.922 57.345 -0.047 0.000 1.220 127 W CB -2.328 27.071 29.460 -0.102 0.000 1.127 127 W HN 0.367 nan 8.180 nan 0.000 0.556 128 P HA -0.173 nan 4.420 nan 0.000 0.216 128 P C 2.351 179.554 177.300 -0.162 0.000 1.153 128 P CA 1.898 64.615 63.100 -0.638 0.000 0.848 128 P CB -0.305 30.915 31.700 -0.800 0.000 0.787 129 L N -2.328 118.858 121.223 -0.062 0.000 1.994 129 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 129 L C 2.370 179.250 176.870 0.017 0.000 1.071 129 L CA 1.448 56.333 54.840 0.076 0.000 0.745 129 L CB -0.855 41.367 42.059 0.273 0.000 0.892 129 L HN -0.060 nan 8.230 nan 0.000 0.431 130 F N 0.451 120.232 119.950 -0.281 0.000 2.043 130 F HA -0.317 4.209 4.527 -0.001 0.000 0.297 130 F C 2.313 177.886 175.800 -0.380 0.000 1.118 130 F CA 2.192 59.702 58.000 -0.816 0.000 1.202 130 F CB -0.487 37.817 39.000 -1.159 0.000 0.965 130 F HN -0.214 nan 8.300 nan 0.000 0.482 131 V N 0.341 120.238 119.914 -0.030 0.000 2.392 131 V HA -0.343 3.776 4.120 -0.001 0.000 0.249 131 V C 2.586 178.634 176.094 -0.076 0.000 1.059 131 V CA 2.124 64.423 62.300 -0.002 0.000 1.051 131 V CB -1.364 30.586 31.823 0.211 0.000 0.658 131 V HN 0.618 nan 8.190 nan 0.000 0.455 132 S N -1.184 114.482 115.700 -0.058 0.000 2.377 132 S HA -0.195 4.274 4.470 -0.001 0.000 0.223 132 S C 2.060 176.624 174.600 -0.059 0.000 1.030 132 S CA 1.764 59.941 58.200 -0.038 0.000 0.970 132 S CB -0.532 62.660 63.200 -0.014 0.000 0.830 132 S HN 0.522 nan 8.310 nan 0.000 0.473 133 T N 1.726 116.225 114.554 -0.092 0.000 2.770 133 T HA 0.013 4.362 4.350 -0.001 0.000 0.263 133 T C 1.551 176.179 174.700 -0.119 0.000 1.039 133 T CA 1.473 63.540 62.100 -0.055 0.000 1.142 133 T CB -0.770 68.130 68.868 0.053 0.000 0.868 133 T HN 0.557 nan 8.240 nan 0.000 0.435 134 N N 0.307 118.813 118.700 -0.323 0.000 2.370 134 N HA 0.136 4.875 4.740 -0.001 0.000 0.198 134 N C 1.683 177.104 175.510 -0.149 0.000 1.156 134 N CA -0.046 52.819 53.050 -0.309 0.000 0.839 134 N CB -0.100 37.870 38.487 -0.862 0.000 0.989 134 N HN 0.271 nan 8.380 nan 0.000 0.468 135 R N -1.233 119.205 120.500 -0.103 0.000 2.189 135 R HA -0.003 4.337 4.340 -0.001 0.000 0.223 135 R C 0.673 176.980 176.300 0.012 0.000 1.092 135 R CA 1.429 57.511 56.100 -0.030 0.000 0.989 135 R CB 0.088 30.377 30.300 -0.017 0.000 0.876 135 R HN 0.202 nan 8.270 nan 0.000 0.457 136 T N -0.851 113.711 114.554 0.014 0.000 3.037 136 T HA 0.107 4.456 4.350 -0.001 0.000 0.251 136 T C 1.035 175.768 174.700 0.055 0.000 1.079 136 T CA 0.374 62.491 62.100 0.029 0.000 1.067 136 T CB 0.055 68.932 68.868 0.015 0.000 0.948 136 T HN 0.397 nan 8.240 nan 0.000 0.496 137 N N 1.111 119.862 118.700 0.086 0.000 2.300 137 N HA -0.027 4.712 4.740 -0.001 0.000 0.179 137 N C 1.999 177.639 175.510 0.216 0.000 1.016 137 N CA 0.536 53.684 53.050 0.165 0.000 0.876 137 N CB 0.087 38.751 38.487 0.294 0.000 0.979 137 N HN 0.441 nan 8.380 nan 0.000 0.432 138 Q N 0.493 120.402 119.800 0.182 0.000 2.119 138 Q HA -0.071 4.268 4.340 -0.001 0.000 0.201 138 Q C 1.880 177.973 176.000 0.155 0.000 0.972 138 Q CA 0.662 56.583 55.803 0.197 0.000 0.847 138 Q CB 0.047 28.866 28.738 0.134 0.000 0.903 138 Q HN 0.292 nan 8.270 nan 0.000 0.433 139 L N 0.898 122.184 121.223 0.105 0.000 2.083 139 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 139 L C 2.012 178.925 176.870 0.071 0.000 1.083 139 L CA 1.482 56.369 54.840 0.079 0.000 0.752 139 L CB -0.811 41.278 42.059 0.051 0.000 0.899 139 L HN 0.328 nan 8.230 nan 0.000 0.433 140 L N -0.821 120.443 121.223 0.068 0.000 1.976 140 L HA -0.274 4.065 4.340 -0.001 0.000 0.209 140 L C 2.517 179.403 176.870 0.026 0.000 1.071 140 L CA 1.478 56.337 54.840 0.030 0.000 0.746 140 L CB -0.382 41.683 42.059 0.010 0.000 0.890 140 L HN 0.164 nan 8.230 nan 0.000 0.432 141 I N -0.720 119.892 120.570 0.070 0.000 2.264 141 I HA -0.331 3.838 4.170 -0.001 0.000 0.248 141 I C 2.809 178.998 176.117 0.120 0.000 1.111 141 I CA 1.157 62.482 61.300 0.042 0.000 1.382 141 I CB -0.432 37.681 38.000 0.188 0.000 1.060 141 I HN 0.285 nan 8.210 nan 0.000 0.418 142 R N 1.222 121.828 120.500 0.177 0.000 2.081 142 R HA -0.227 4.112 4.340 -0.001 0.000 0.235 142 R C 2.096 178.485 176.300 0.149 0.000 1.131 142 R CA 2.218 58.440 56.100 0.202 0.000 0.960 142 R CB -0.313 30.074 30.300 0.145 0.000 0.856 142 R HN 0.342 nan 8.270 nan 0.000 0.436 143 N N 0.308 119.056 118.700 0.080 0.000 2.120 143 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 143 N C 1.963 177.489 175.510 0.026 0.000 1.024 143 N CA 1.656 54.734 53.050 0.048 0.000 0.852 143 N CB -0.129 38.369 38.487 0.019 0.000 1.003 143 N HN 0.220 nan 8.380 nan 0.000 0.424 144 M N -0.553 119.028 119.600 -0.033 0.000 2.115 144 M HA -0.238 4.241 4.480 -0.001 0.000 0.258 144 M C 1.481 177.736 176.300 -0.074 0.000 1.071 144 M CA 1.840 57.062 55.300 -0.130 0.000 1.100 144 M CB -0.446 31.965 32.600 -0.315 0.000 1.292 144 M HN 0.237 nan 8.290 nan 0.000 0.415 145 F N -0.149 119.791 119.950 -0.017 0.000 2.126 145 F HA -0.310 4.216 4.527 -0.001 0.000 0.299 145 F C 2.631 178.439 175.800 0.013 0.000 1.096 145 F CA 1.052 59.051 58.000 -0.002 0.000 1.255 145 F CB -0.382 38.619 39.000 0.003 0.000 0.997 145 F HN 0.246 nan 8.300 nan 0.000 0.479 146 M N 0.443 120.170 119.600 0.212 0.000 2.106 146 M HA -0.263 4.216 4.480 -0.001 0.000 0.259 146 M C 2.224 178.578 176.300 0.090 0.000 1.068 146 M CA 1.790 57.165 55.300 0.126 0.000 1.100 146 M CB -0.800 31.855 32.600 0.092 0.000 1.351 146 M HN 0.109 nan 8.290 nan 0.000 0.404 147 K N -0.511 119.929 120.400 0.067 0.000 2.057 147 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 147 K C 1.835 178.468 176.600 0.054 0.000 1.050 147 K CA 1.255 57.568 56.287 0.043 0.000 0.935 147 K CB -0.051 32.458 32.500 0.015 0.000 0.715 147 K HN 0.273 nan 8.250 nan 0.000 0.439 148 A N 1.295 124.159 122.820 0.074 0.000 2.024 148 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 148 A C 2.048 179.698 177.584 0.111 0.000 1.164 148 A CA 1.442 53.535 52.037 0.095 0.000 0.643 148 A CB -0.395 18.689 19.000 0.139 0.000 0.806 148 A HN 0.282 nan 8.150 nan 0.000 0.451 149 M N -0.822 118.845 119.600 0.113 0.000 2.074 149 M HA -0.131 4.348 4.480 -0.001 0.000 0.259 149 M C 1.991 178.334 176.300 0.071 0.000 1.079 149 M CA 1.677 57.035 55.300 0.096 0.000 1.119 149 M CB -1.438 31.213 32.600 0.086 0.000 1.297 149 M HN 0.495 nan 8.290 nan 0.000 0.416 150 E N 0.794 121.029 120.200 0.058 0.000 2.072 150 E HA -0.263 4.086 4.350 -0.001 0.000 0.218 150 E C 1.856 178.479 176.600 0.038 0.000 1.051 150 E CA 1.981 58.407 56.400 0.043 0.000 0.880 150 E CB -0.465 29.257 29.700 0.036 0.000 0.783 150 E HN 0.482 nan 8.360 nan 0.000 0.473 151 R N 0.389 120.911 120.500 0.037 0.000 2.355 151 R HA 0.017 4.357 4.340 -0.001 0.000 0.219 151 R C 0.671 176.992 176.300 0.036 0.000 1.107 151 R CA 0.481 56.599 56.100 0.030 0.000 1.021 151 R CB -0.411 29.904 30.300 0.024 0.000 0.852 151 R HN 0.274 nan 8.270 nan 0.000 0.475 152 G N 1.220 110.049 108.800 0.049 0.000 3.399 152 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.685 152 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.685 152 G C -0.052 174.889 174.900 0.069 0.000 0.952 152 G CA 0.092 45.225 45.100 0.056 0.000 0.793 152 G HN 0.372 nan 8.290 nan 0.000 0.492 153 E N 0.393 120.653 120.200 0.099 0.000 1.187 153 E HA -0.087 4.262 4.350 -0.001 0.000 0.208 153 E C -0.462 176.268 176.600 0.217 0.000 1.023 153 E CA -0.330 56.152 56.400 0.136 0.000 0.949 153 E CB -0.420 29.349 29.700 0.115 0.000 4.811 153 E HN 0.555 nan 8.360 nan 0.000 0.630 154 L N 2.502 123.831 121.223 0.176 0.000 2.280 154 L HA 0.370 4.709 4.340 -0.001 0.000 0.287 154 L C -0.135 176.811 176.870 0.127 0.000 1.023 154 L CA -0.331 54.605 54.840 0.160 0.000 0.819 154 L CB 0.905 43.056 42.059 0.153 0.000 1.212 154 L HN 0.335 nan 8.230 nan 0.000 0.420 155 C N 4.548 123.933 119.300 0.142 0.000 2.531 155 C HA -0.026 4.433 4.460 -0.001 0.000 0.401 155 C C 1.877 176.945 174.990 0.130 0.000 1.473 155 C CA -0.193 58.912 59.018 0.146 0.000 1.472 155 C CB -1.098 26.764 27.740 0.203 0.000 2.429 155 C HN 0.974 nan 8.230 nan 0.000 0.620 156 E N 2.397 122.640 120.200 0.071 0.000 2.136 156 E HA -0.231 4.118 4.350 -0.001 0.000 0.202 156 E C 0.831 177.446 176.600 0.025 0.000 1.019 156 E CA 1.326 57.755 56.400 0.048 0.000 0.819 156 E CB 0.025 29.743 29.700 0.030 0.000 0.739 156 E HN 0.687 nan 8.360 nan 0.000 0.458 157 K N 1.204 121.586 120.400 -0.031 0.000 2.307 157 K HA 0.092 4.411 4.320 -0.001 0.000 0.240 157 K C -0.884 175.584 176.600 -0.220 0.000 1.214 157 K CA 0.078 56.306 56.287 -0.098 0.000 1.149 157 K CB 0.056 32.484 32.500 -0.120 0.000 1.668 157 K HN 0.102 nan 8.250 nan 0.000 0.314 158 H N 0.167 119.212 119.070 -0.041 0.000 3.087 158 H HA 0.047 4.602 4.556 -0.001 0.000 0.348 158 H C -1.363 173.926 175.328 -0.063 0.000 1.092 158 H CA -0.864 55.145 56.048 -0.064 0.000 1.285 158 H CB 1.722 31.429 29.762 -0.091 0.000 1.875 158 H HN 0.393 nan 8.280 nan 0.000 0.512 159 D N 3.024 123.468 120.400 0.073 0.000 2.339 159 D HA 0.034 4.673 4.640 -0.001 0.000 0.256 159 D C 1.626 177.912 176.300 -0.023 0.000 1.214 159 D CA -0.059 53.952 54.000 0.018 0.000 0.877 159 D CB 1.441 42.246 40.800 0.008 0.000 1.111 159 D HN 0.390 nan 8.370 nan 0.000 0.478 160 V N 1.966 121.873 119.914 -0.013 0.000 2.392 160 V HA -0.198 3.921 4.120 -0.001 0.000 0.249 160 V C 1.467 177.556 176.094 -0.008 0.000 1.059 160 V CA 1.401 63.686 62.300 -0.026 0.000 1.051 160 V CB -0.278 31.572 31.823 0.044 0.000 0.658 160 V HN 0.423 nan 8.190 nan 0.000 0.455 161 D N 1.029 121.437 120.400 0.015 0.000 2.144 161 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 161 D C 2.020 178.329 176.300 0.014 0.000 0.978 161 D CA 1.606 55.626 54.000 0.032 0.000 0.833 161 D CB -0.281 40.536 40.800 0.028 0.000 0.961 161 D HN 0.513 nan 8.370 nan 0.000 0.470 162 N N 0.479 119.169 118.700 -0.016 0.000 2.270 162 N HA -0.040 4.699 4.740 -0.001 0.000 0.181 162 N C 1.936 177.405 175.510 -0.068 0.000 1.016 162 N CA 0.403 53.436 53.050 -0.028 0.000 0.870 162 N CB -0.237 38.236 38.487 -0.024 0.000 0.979 162 N HN 0.247 nan 8.380 nan 0.000 0.431 163 M N 0.538 120.032 119.600 -0.177 0.000 2.086 163 M HA -0.101 4.379 4.480 -0.001 0.000 0.261 163 M C 2.117 178.292 176.300 -0.208 0.000 1.067 163 M CA 1.350 56.401 55.300 -0.415 0.000 1.116 163 M CB -0.191 31.852 32.600 -0.929 0.000 1.348 163 M HN 0.163 nan 8.290 nan 0.000 0.407 164 A N -0.479 122.340 122.820 -0.002 0.000 1.865 164 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 164 A C 2.223 179.994 177.584 0.311 0.000 1.191 164 A CA 2.349 54.581 52.037 0.325 0.000 0.623 164 A CB -0.959 18.210 19.000 0.282 0.000 0.826 164 A HN 0.472 nan 8.150 nan 0.000 0.444 165 S N -0.653 115.141 115.700 0.156 0.000 2.356 165 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 165 S C 1.897 176.577 174.600 0.135 0.000 1.032 165 S CA 1.480 59.746 58.200 0.111 0.000 1.005 165 S CB -0.474 62.741 63.200 0.024 0.000 0.867 165 S HN 0.504 nan 8.310 nan 0.000 0.449 166 L N 1.240 122.522 121.223 0.098 0.000 2.042 166 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 166 L C 1.914 178.890 176.870 0.177 0.000 1.076 166 L CA 1.699 56.593 54.840 0.091 0.000 0.749 166 L CB -0.921 41.151 42.059 0.021 0.000 0.893 166 L HN 0.319 nan 8.230 nan 0.000 0.432 167 F N 0.032 120.090 119.950 0.181 0.000 2.046 167 F HA -0.299 4.227 4.527 -0.002 0.000 0.297 167 F C 2.754 178.762 175.800 0.346 0.000 1.123 167 F CA 2.312 60.482 58.000 0.284 0.000 1.199 167 F CB -1.133 38.110 39.000 0.404 0.000 0.972 167 F HN 0.416 nan 8.300 nan 0.000 0.474 168 H N 0.248 119.231 119.070 -0.144 0.000 2.362 168 H HA -0.177 4.378 4.556 -0.002 0.000 0.294 168 H C 2.256 177.621 175.328 0.061 0.000 1.113 168 H CA 1.966 57.968 56.048 -0.076 0.000 1.253 168 H CB -0.986 28.839 29.762 0.106 0.000 1.363 168 H HN 0.449 nan 8.280 nan 0.000 0.494 169 G N 0.568 109.551 108.800 0.305 0.000 2.402 169 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 169 G C 2.161 177.151 174.900 0.151 0.000 1.162 169 G CA 0.875 46.135 45.100 0.266 0.000 0.777 169 G HN 0.456 nan 8.290 nan 0.000 0.539 170 I N -0.445 120.178 120.570 0.088 0.000 2.179 170 I HA -0.089 4.080 4.170 -0.001 0.000 0.242 170 I C 2.396 178.626 176.117 0.187 0.000 1.088 170 I CA 0.600 61.972 61.300 0.119 0.000 1.357 170 I CB -0.291 37.820 38.000 0.185 0.000 1.051 170 I HN 0.056 nan 8.210 nan 0.000 0.409 171 F N 1.147 120.978 119.950 -0.199 0.000 2.043 171 F HA -0.354 4.172 4.527 -0.002 0.000 0.297 171 F C 2.596 178.397 175.800 0.001 0.000 1.118 171 F CA 1.917 59.844 58.000 -0.121 0.000 1.202 171 F CB -1.059 37.747 39.000 -0.324 0.000 0.965 171 F HN 0.096 nan 8.300 nan 0.000 0.482 172 Y N 0.282 120.511 120.300 -0.118 0.000 2.165 172 Y HA -0.223 4.327 4.550 -0.001 0.000 0.286 172 Y C 2.843 178.609 175.900 -0.223 0.000 1.155 172 Y CA 1.675 59.508 58.100 -0.445 0.000 1.164 172 Y CB -1.232 37.113 38.460 -0.192 0.000 0.978 172 Y HN 0.182 nan 8.280 nan 0.000 0.513 173 S N -0.273 115.365 115.700 -0.103 0.000 2.382 173 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 173 S C 2.099 176.685 174.600 -0.024 0.000 1.027 173 S CA 1.590 59.709 58.200 -0.136 0.000 0.991 173 S CB -0.622 62.569 63.200 -0.015 0.000 0.823 173 S HN 0.490 nan 8.310 nan 0.000 0.469 174 I N 0.470 121.093 120.570 0.088 0.000 2.202 174 I HA -0.082 4.087 4.170 -0.001 0.000 0.242 174 I C 2.140 178.185 176.117 -0.120 0.000 1.091 174 I CA 1.419 62.731 61.300 0.019 0.000 1.368 174 I CB -0.478 37.565 38.000 0.072 0.000 1.058 174 I HN 0.361 nan 8.210 nan 0.000 0.410 175 F N 1.525 121.258 119.950 -0.360 0.000 2.115 175 F HA -0.275 4.251 4.527 -0.001 0.000 0.300 175 F C 2.119 177.699 175.800 -0.367 0.000 1.092 175 F CA 1.778 59.501 58.000 -0.462 0.000 1.245 175 F CB -0.339 38.078 39.000 -0.972 0.000 0.995 175 F HN -0.075 nan 8.300 nan 0.000 0.481 176 L N -0.363 120.556 121.223 -0.507 0.000 2.141 176 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 176 L C 2.614 179.243 176.870 -0.401 0.000 1.094 176 L CA 0.748 55.275 54.840 -0.523 0.000 0.763 176 L CB -0.799 40.985 42.059 -0.458 0.000 0.908 176 L HN 0.176 nan 8.230 nan 0.000 0.437 177 Q N -0.279 119.342 119.800 -0.298 0.000 1.993 177 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 177 Q C 2.415 178.260 176.000 -0.258 0.000 0.984 177 Q CA 1.792 57.460 55.803 -0.224 0.000 0.837 177 Q CB -0.979 27.662 28.738 -0.162 0.000 0.902 177 Q HN 0.427 nan 8.270 nan 0.000 0.423 178 V N 2.242 121.982 119.914 -0.290 0.000 2.252 178 V HA -0.260 3.860 4.120 -0.001 0.000 0.249 178 V C 2.017 177.922 176.094 -0.316 0.000 1.056 178 V CA 2.445 64.577 62.300 -0.280 0.000 1.022 178 V CB -0.621 31.048 31.823 -0.257 0.000 0.641 178 V HN 0.412 nan 8.190 nan 0.000 0.445 179 N N -0.480 117.928 118.700 -0.487 0.000 2.513 179 N HA -0.145 4.594 4.740 -0.001 0.000 0.187 179 N C 1.862 177.193 175.510 -0.299 0.000 1.056 179 N CA 1.510 54.273 53.050 -0.478 0.000 0.907 179 N CB -0.158 37.805 38.487 -0.873 0.000 0.954 179 N HN 0.633 nan 8.380 nan 0.000 0.445 180 R N -0.729 119.614 120.500 -0.262 0.000 2.009 180 R HA 0.264 4.603 4.340 -0.001 0.000 0.206 180 R C 2.141 178.357 176.300 -0.140 0.000 1.356 180 R CA 0.122 56.115 56.100 -0.179 0.000 1.088 180 R CB -0.304 29.895 30.300 -0.169 0.000 0.959 180 R HN 0.093 nan 8.270 nan 0.000 0.469 181 L N 0.462 121.601 121.223 -0.140 0.000 2.313 181 L HA 0.146 4.485 4.340 -0.001 0.000 0.214 181 L C 0.917 177.719 176.870 -0.115 0.000 1.119 181 L CA 0.604 55.377 54.840 -0.113 0.000 0.809 181 L CB -0.322 41.674 42.059 -0.106 0.000 0.933 181 L HN 0.602 nan 8.230 nan 0.000 0.449 182 G N 1.536 110.251 108.800 -0.141 0.000 2.356 182 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.296 182 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.296 182 G C -0.046 174.776 174.900 -0.131 0.000 1.022 182 G CA 0.286 45.303 45.100 -0.137 0.000 0.961 182 G HN 0.527 nan 8.290 nan 0.000 0.510 183 E N -0.573 119.541 120.200 -0.144 0.000 2.400 183 E HA 0.308 4.657 4.350 -0.001 0.000 0.232 183 E C 1.234 177.715 176.600 -0.199 0.000 0.988 183 E CA -0.428 55.889 56.400 -0.137 0.000 0.823 183 E CB 0.830 30.467 29.700 -0.106 0.000 1.246 183 E HN 0.481 nan 8.360 nan 0.000 0.441 184 Q N 2.328 121.977 119.800 -0.252 0.000 2.156 184 Q HA -0.303 4.036 4.340 -0.001 0.000 0.211 184 Q C 1.298 176.969 176.000 -0.548 0.000 0.995 184 Q CA 1.821 57.346 55.803 -0.465 0.000 0.877 184 Q CB 0.293 28.784 28.738 -0.411 0.000 0.920 184 Q HN 0.457 nan 8.270 nan 0.000 0.416 185 E N 0.157 120.212 120.200 -0.241 0.000 2.007 185 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 185 E C 1.997 178.567 176.600 -0.049 0.000 0.999 185 E CA 1.271 57.631 56.400 -0.066 0.000 0.811 185 E CB -0.652 29.037 29.700 -0.018 0.000 0.762 185 E HN 0.501 nan 8.360 nan 0.000 0.450 186 A N 1.513 124.286 122.820 -0.080 0.000 1.978 186 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 186 A C 2.616 180.147 177.584 -0.089 0.000 1.170 186 A CA 1.524 53.521 52.037 -0.067 0.000 0.636 186 A CB -0.652 18.303 19.000 -0.075 0.000 0.810 186 A HN 0.134 nan 8.150 nan 0.000 0.448 187 V N -1.576 118.247 119.914 -0.152 0.000 2.548 187 V HA -0.196 3.923 4.120 -0.001 0.000 0.249 187 V C 2.296 178.360 176.094 -0.050 0.000 1.055 187 V CA 1.431 63.636 62.300 -0.157 0.000 1.065 187 V CB -1.023 30.666 31.823 -0.223 0.000 0.681 187 V HN 0.617 nan 8.190 nan 0.000 0.462 188 Y N 1.060 121.329 120.300 -0.052 0.000 2.181 188 Y HA -0.154 4.395 4.550 -0.002 0.000 0.288 188 Y C 2.441 178.317 175.900 -0.039 0.000 1.146 188 Y CA 0.983 59.067 58.100 -0.028 0.000 1.164 188 Y CB -0.628 37.825 38.460 -0.012 0.000 0.982 188 Y HN 0.236 nan 8.280 nan 0.000 0.515 189 K N -0.375 120.096 120.400 0.117 0.000 2.057 189 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 189 K C 2.071 178.651 176.600 -0.032 0.000 1.050 189 K CA 1.207 57.518 56.287 0.040 0.000 0.935 189 K CB -0.599 31.916 32.500 0.025 0.000 0.715 189 K HN 0.164 nan 8.250 nan 0.000 0.439 190 L N 1.219 122.378 121.223 -0.106 0.000 2.013 190 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 190 L C 2.220 178.847 176.870 -0.405 0.000 1.073 190 L CA 1.972 56.639 54.840 -0.288 0.000 0.753 190 L CB -0.497 41.350 42.059 -0.353 0.000 0.890 190 L HN 0.145 nan 8.230 nan 0.000 0.432 191 A N -1.340 121.356 122.820 -0.207 0.000 2.019 191 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 191 A C 1.971 179.585 177.584 0.050 0.000 1.164 191 A CA 1.825 53.823 52.037 -0.066 0.000 0.644 191 A CB -0.656 18.406 19.000 0.103 0.000 0.805 191 A HN 0.571 nan 8.150 nan 0.000 0.449 192 D N -1.062 119.361 120.400 0.038 0.000 2.213 192 D HA -0.036 4.603 4.640 -0.001 0.000 0.205 192 D C 2.206 178.561 176.300 0.091 0.000 0.961 192 D CA 1.174 55.219 54.000 0.076 0.000 0.853 192 D CB -0.031 40.802 40.800 0.054 0.000 0.967 192 D HN 0.368 nan 8.370 nan 0.000 0.496 193 S N -0.356 115.373 115.700 0.048 0.000 2.343 193 S HA -0.174 4.295 4.470 -0.001 0.000 0.219 193 S C 1.908 176.655 174.600 0.245 0.000 1.033 193 S CA 0.915 59.176 58.200 0.101 0.000 1.014 193 S CB -0.242 62.986 63.200 0.046 0.000 0.915 193 S HN 0.148 nan 8.310 nan 0.000 0.435 194 Y N 1.764 122.121 120.300 0.096 0.000 2.070 194 Y HA -0.052 4.498 4.550 -0.002 0.000 0.280 194 Y C 2.345 178.327 175.900 0.136 0.000 1.148 194 Y CA 0.565 58.729 58.100 0.106 0.000 1.125 194 Y CB -1.336 37.195 38.460 0.119 0.000 0.975 194 Y HN 0.236 nan 8.280 nan 0.000 0.492 195 L N 0.077 121.513 121.223 0.354 0.000 2.127 195 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 195 L C 1.833 178.865 176.870 0.269 0.000 1.089 195 L CA 1.291 56.315 54.840 0.306 0.000 0.757 195 L CB -0.489 41.742 42.059 0.287 0.000 0.899 195 L HN 0.263 nan 8.230 nan 0.000 0.434 196 N N -0.556 118.276 118.700 0.221 0.000 2.494 196 N HA -0.026 4.713 4.740 -0.001 0.000 0.182 196 N C 1.636 177.250 175.510 0.174 0.000 1.076 196 N CA 0.875 54.042 53.050 0.195 0.000 0.908 196 N CB 0.157 38.728 38.487 0.140 0.000 0.967 196 N HN 0.434 nan 8.380 nan 0.000 0.449 197 M N 0.006 119.705 119.600 0.165 0.000 2.509 197 M HA 0.140 4.619 4.480 -0.001 0.000 0.250 197 M C 0.638 176.984 176.300 0.077 0.000 1.132 197 M CA 0.220 55.589 55.300 0.114 0.000 1.080 197 M CB 0.398 33.062 32.600 0.107 0.000 1.408 197 M HN -0.050 nan 8.290 nan 0.000 0.484 198 L N -1.506 119.773 121.223 0.093 0.000 2.540 198 L HA 0.107 4.446 4.340 -0.001 0.000 0.215 198 L C 0.685 177.480 176.870 -0.124 0.000 1.204 198 L CA -0.512 54.327 54.840 -0.003 0.000 0.841 198 L CB 0.501 42.587 42.059 0.043 0.000 1.420 198 L HN 0.214 nan 8.230 nan 0.000 0.519 199 C N -1.082 118.008 119.300 -0.350 0.000 3.890 199 C HA 0.364 4.823 4.460 -0.001 0.000 0.125 199 C C 0.218 174.632 174.990 -0.961 0.000 2.769 199 C CA -0.276 58.457 59.018 -0.475 0.000 1.792 199 C CB 0.088 27.696 27.740 -0.220 0.000 3.410 199 C HN 0.799 nan 8.230 nan 0.000 0.429 200 I N 1.242 121.471 120.570 -0.568 0.000 5.158 200 I HA -0.204 3.965 4.170 -0.001 0.000 0.126 200 I C -1.032 174.959 176.117 -0.211 0.000 1.344 200 I CA 0.841 61.923 61.300 -0.364 0.000 2.637 200 I CB -2.278 35.475 38.000 -0.411 0.000 2.338 200 I HN 0.355 nan 8.210 nan 0.000 0.320 201 Y N 0.000 120.338 120.300 0.064 0.000 2.660 201 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 201 Y CA 0.000 58.135 58.100 0.058 0.000 1.940 201 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 201 Y HN 0.000 nan 8.280 nan 0.000 0.758