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 2btp_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKTELIQKAK LAEQAERYDD MATCMKAVTE QGAELSNEER NLLSVAYKNV DATA SEQUENCE VGGRRSAWRV ISSIEQKTXX XXKKLQLIKD YREKVESELR SICTTVLELL DATA SEQUENCE DKYLIANATN PESKVFYLKM KGDYFRYLAE VACGDDRKQT IDNSQGAYQE DATA SEQUENCE AFDISKKEMQ PTHPIRLGLA LNFSVFYYEI LNNPELACTL AKTAFDEAIA DATA SEQUENCE ELDTXXXXSY KDSTLIMQLL RDNLTLWTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.593 176.600 -0.011 0.000 1.382 2 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 2 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 3 K N 0.635 121.029 120.400 -0.011 0.000 2.099 3 K HA 0.056 4.388 4.320 0.020 0.000 0.203 3 K C 2.656 179.251 176.600 -0.009 0.000 1.047 3 K CA 2.241 58.521 56.287 -0.012 0.000 0.963 3 K CB -1.290 31.202 32.500 -0.012 0.000 0.759 3 K HN 0.744 nan 8.250 nan 0.000 0.451 4 T N -0.153 114.397 114.554 -0.007 0.000 2.759 4 T HA -0.195 4.167 4.350 0.020 0.000 0.269 4 T C 1.787 176.483 174.700 -0.006 0.000 1.042 4 T CA 1.573 63.670 62.100 -0.005 0.000 1.140 4 T CB -0.294 68.571 68.868 -0.004 0.000 0.864 4 T HN 0.640 nan 8.240 nan 0.000 0.455 5 E N 1.133 121.328 120.200 -0.008 0.000 2.017 5 E HA -0.051 4.311 4.350 0.020 0.000 0.193 5 E C 2.320 178.914 176.600 -0.010 0.000 0.997 5 E CA 1.341 57.736 56.400 -0.009 0.000 0.804 5 E CB -0.401 29.293 29.700 -0.009 0.000 0.757 5 E HN 0.464 nan 8.360 nan 0.000 0.448 6 L N 0.961 122.177 121.223 -0.011 0.000 2.043 6 L HA -0.241 4.111 4.340 0.020 0.000 0.212 6 L C 2.468 179.332 176.870 -0.009 0.000 1.075 6 L CA 0.697 55.530 54.840 -0.012 0.000 0.752 6 L CB -0.372 41.678 42.059 -0.015 0.000 0.891 6 L HN 0.235 nan 8.230 nan 0.000 0.432 7 I N -0.490 120.076 120.570 -0.007 0.000 2.315 7 I HA -0.256 3.926 4.170 0.020 0.000 0.248 7 I C 2.513 178.628 176.117 -0.003 0.000 1.117 7 I CA 1.486 62.784 61.300 -0.002 0.000 1.404 7 I CB -0.972 37.027 38.000 -0.001 0.000 1.071 7 I HN 0.413 nan 8.210 nan 0.000 0.419 8 Q N 0.856 120.653 119.800 -0.006 0.000 2.083 8 Q HA -0.178 4.174 4.340 0.020 0.000 0.198 8 Q C 2.542 178.535 176.000 -0.012 0.000 0.969 8 Q CA 2.253 58.051 55.803 -0.007 0.000 0.838 8 Q CB -0.245 28.488 28.738 -0.008 0.000 0.900 8 Q HN 0.581 nan 8.270 nan 0.000 0.436 9 K N 0.814 121.206 120.400 -0.014 0.000 2.103 9 K HA -0.062 4.270 4.320 0.020 0.000 0.207 9 K C 2.026 178.611 176.600 -0.024 0.000 1.048 9 K CA 1.493 57.767 56.287 -0.021 0.000 0.930 9 K CB -1.193 31.294 32.500 -0.021 0.000 0.716 9 K HN 0.355 nan 8.250 nan 0.000 0.444 10 A N 1.124 123.935 122.820 -0.016 0.000 1.930 10 A HA -0.132 4.200 4.320 0.020 0.000 0.217 10 A C 2.390 179.969 177.584 -0.008 0.000 1.175 10 A CA 1.963 53.993 52.037 -0.012 0.000 0.627 10 A CB -0.235 18.766 19.000 0.002 0.000 0.815 10 A HN 0.600 nan 8.150 nan 0.000 0.443 11 K N -0.461 119.936 120.400 -0.005 0.000 2.103 11 K HA 0.078 4.410 4.320 0.020 0.000 0.204 11 K C 1.825 178.416 176.600 -0.015 0.000 1.052 11 K CA 0.866 57.153 56.287 -0.001 0.000 0.945 11 K CB -0.280 32.222 32.500 0.002 0.000 0.722 11 K HN 0.439 nan 8.250 nan 0.000 0.443 12 L N 0.507 121.715 121.223 -0.024 0.000 1.948 12 L HA -0.228 4.124 4.340 0.020 0.000 0.212 12 L C 2.544 179.376 176.870 -0.064 0.000 1.074 12 L CA 1.413 56.231 54.840 -0.037 0.000 0.753 12 L CB -0.704 41.335 42.059 -0.034 0.000 0.888 12 L HN 0.220 nan 8.230 nan 0.000 0.432 13 A N -0.454 122.321 122.820 -0.075 0.000 1.971 13 A HA -0.346 3.986 4.320 0.020 0.000 0.222 13 A C 2.222 179.690 177.584 -0.195 0.000 1.182 13 A CA 2.422 54.384 52.037 -0.125 0.000 0.649 13 A CB -0.765 18.171 19.000 -0.108 0.000 0.818 13 A HN 0.586 nan 8.150 nan 0.000 0.458 14 E N -1.094 119.033 120.200 -0.121 0.000 2.047 14 E HA -0.243 4.119 4.350 0.020 0.000 0.191 14 E C 2.119 178.659 176.600 -0.100 0.000 0.987 14 E CA 1.264 57.604 56.400 -0.100 0.000 0.799 14 E CB -0.152 29.564 29.700 0.027 0.000 0.752 14 E HN 0.585 nan 8.360 nan 0.000 0.449 15 Q N -0.063 119.702 119.800 -0.059 0.000 2.135 15 Q HA -0.122 4.230 4.340 0.020 0.000 0.204 15 Q C 1.793 177.750 176.000 -0.073 0.000 0.981 15 Q CA 1.529 57.307 55.803 -0.042 0.000 0.856 15 Q CB -0.454 28.267 28.738 -0.028 0.000 0.902 15 Q HN 0.342 nan 8.270 nan 0.000 0.425 16 A N 0.327 123.079 122.820 -0.113 0.000 2.278 16 A HA 0.027 4.359 4.320 0.020 0.000 0.212 16 A C 0.162 177.630 177.584 -0.194 0.000 1.213 16 A CA 0.159 52.124 52.037 -0.121 0.000 0.840 16 A CB -0.173 18.764 19.000 -0.105 0.000 0.866 16 A HN 0.418 nan 8.150 nan 0.000 0.489 17 E N -0.944 119.066 120.200 -0.317 0.000 2.539 17 E HA -0.220 4.143 4.350 0.020 0.000 0.253 17 E C -0.445 175.729 176.600 -0.711 0.000 1.145 17 E CA 0.513 56.567 56.400 -0.576 0.000 0.738 17 E CB -1.250 28.348 29.700 -0.170 0.000 1.308 17 E HN 0.691 nan 8.360 nan 0.000 0.409 18 R N 0.491 120.633 120.500 -0.598 0.000 2.471 18 R HA 0.206 4.558 4.340 0.020 0.000 0.292 18 R C 0.195 176.288 176.300 -0.344 0.000 1.192 18 R CA -0.264 55.619 56.100 -0.361 0.000 1.257 18 R CB 0.252 30.439 30.300 -0.189 0.000 1.130 18 R HN 0.148 nan 8.270 nan 0.000 0.558 19 Y N 0.230 120.507 120.300 -0.039 0.000 2.395 19 Y HA -0.108 4.454 4.550 0.021 0.000 0.293 19 Y C 1.598 177.434 175.900 -0.106 0.000 1.123 19 Y CA 0.590 58.651 58.100 -0.065 0.000 1.227 19 Y CB 0.148 38.577 38.460 -0.051 0.000 1.012 19 Y HN 0.399 nan 8.280 nan 0.000 0.552 20 D N 0.538 120.961 120.400 0.038 0.000 2.106 20 D HA -0.189 4.463 4.640 0.020 0.000 0.191 20 D C 1.533 177.801 176.300 -0.054 0.000 0.997 20 D CA 1.791 55.778 54.000 -0.021 0.000 0.834 20 D CB -0.400 40.397 40.800 -0.005 0.000 0.956 20 D HN 0.301 nan 8.370 nan 0.000 0.448 21 D N 0.164 120.533 120.400 -0.051 0.000 2.092 21 D HA -0.149 4.503 4.640 0.020 0.000 0.193 21 D C 2.067 178.331 176.300 -0.060 0.000 0.994 21 D CA 0.584 54.552 54.000 -0.054 0.000 0.828 21 D CB -0.409 40.355 40.800 -0.061 0.000 0.963 21 D HN 0.171 nan 8.370 nan 0.000 0.450 22 M N 0.401 119.965 119.600 -0.061 0.000 2.082 22 M HA -0.236 4.256 4.480 0.020 0.000 0.258 22 M C 2.024 178.279 176.300 -0.075 0.000 1.069 22 M CA 1.935 57.210 55.300 -0.041 0.000 1.102 22 M CB -0.007 32.600 32.600 0.012 0.000 1.336 22 M HN 0.050 nan 8.290 nan 0.000 0.404 23 A N -0.114 122.606 122.820 -0.167 0.000 1.865 23 A HA -0.193 4.139 4.320 0.020 0.000 0.217 23 A C 2.060 179.544 177.584 -0.166 0.000 1.191 23 A CA 2.529 54.341 52.037 -0.376 0.000 0.623 23 A CB -1.479 17.089 19.000 -0.719 0.000 0.826 23 A HN 0.600 nan 8.150 nan 0.000 0.444 24 T N -0.454 114.040 114.554 -0.101 0.000 2.653 24 T HA -0.266 4.096 4.350 0.020 0.000 0.268 24 T C 1.901 176.590 174.700 -0.018 0.000 1.035 24 T CA 1.686 63.767 62.100 -0.031 0.000 1.154 24 T CB -0.947 67.905 68.868 -0.026 0.000 0.862 24 T HN 0.577 nan 8.240 nan 0.000 0.441 25 C N 1.159 120.442 119.300 -0.028 0.000 2.413 25 C HA -0.066 4.406 4.460 0.020 0.000 0.276 25 C C 2.849 177.834 174.990 -0.008 0.000 1.236 25 C CA 0.621 59.628 59.018 -0.018 0.000 1.735 25 C CB -1.026 26.703 27.740 -0.019 0.000 2.031 25 C HN 0.487 nan 8.230 nan 0.000 0.474 26 M N 0.702 120.306 119.600 0.006 0.000 2.156 26 M HA -0.071 4.422 4.480 0.020 0.000 0.264 26 M C 2.103 178.427 176.300 0.040 0.000 1.067 26 M CA 1.352 56.673 55.300 0.036 0.000 1.131 26 M CB -1.535 31.112 32.600 0.079 0.000 1.368 26 M HN 0.454 nan 8.290 nan 0.000 0.416 27 K N 0.440 120.886 120.400 0.077 0.000 2.074 27 K HA -0.147 4.185 4.320 0.020 0.000 0.209 27 K C 1.889 178.456 176.600 -0.054 0.000 1.048 27 K CA 1.774 58.093 56.287 0.053 0.000 0.926 27 K CB -0.040 32.530 32.500 0.116 0.000 0.713 27 K HN 0.240 nan 8.250 nan 0.000 0.444 28 A N 0.375 123.170 122.820 -0.040 0.000 1.929 28 A HA -0.049 4.283 4.320 0.020 0.000 0.216 28 A C 2.197 179.727 177.584 -0.091 0.000 1.176 28 A CA 1.292 53.290 52.037 -0.065 0.000 0.628 28 A CB -0.404 18.574 19.000 -0.037 0.000 0.816 28 A HN 0.170 nan 8.150 nan 0.000 0.444 29 V N -0.093 119.781 119.914 -0.067 0.000 2.343 29 V HA -0.222 3.911 4.120 0.020 0.000 0.247 29 V C 2.730 178.753 176.094 -0.119 0.000 1.051 29 V CA 2.476 64.736 62.300 -0.067 0.000 1.036 29 V CB -1.202 30.602 31.823 -0.031 0.000 0.654 29 V HN 0.601 nan 8.190 nan 0.000 0.451 30 T N -0.512 113.947 114.554 -0.159 0.000 2.788 30 T HA -0.194 4.169 4.350 0.020 0.000 0.268 30 T C 1.762 176.109 174.700 -0.588 0.000 1.044 30 T CA 1.494 63.428 62.100 -0.276 0.000 1.139 30 T CB -0.242 68.475 68.868 -0.252 0.000 0.867 30 T HN 0.572 nan 8.240 nan 0.000 0.454 31 E N 0.979 120.819 120.200 -0.599 0.000 2.268 31 E HA -0.101 4.262 4.350 0.020 0.000 0.195 31 E C 2.372 178.760 176.600 -0.353 0.000 0.995 31 E CA 0.542 56.488 56.400 -0.756 0.000 0.836 31 E CB -0.071 29.410 29.700 -0.365 0.000 0.763 31 E HN 0.584 nan 8.360 nan 0.000 0.491 32 Q N -0.675 118.999 119.800 -0.209 0.000 2.226 32 Q HA -0.102 4.251 4.340 0.020 0.000 0.204 32 Q C 1.410 177.384 176.000 -0.044 0.000 0.975 32 Q CA 0.930 56.681 55.803 -0.087 0.000 0.866 32 Q CB 0.121 28.822 28.738 -0.061 0.000 0.915 32 Q HN 0.443 nan 8.270 nan 0.000 0.440 33 G N 0.204 108.954 108.800 -0.084 0.000 2.157 33 G HA2 -0.277 3.695 3.960 0.020 0.000 0.248 33 G HA3 -0.277 3.695 3.960 0.020 0.000 0.248 33 G C 0.208 175.137 174.900 0.048 0.000 0.979 33 G CA 0.036 45.170 45.100 0.058 0.000 0.650 33 G HN 0.580 nan 8.290 nan 0.000 0.529 34 A N -0.192 122.633 122.820 0.008 0.000 2.313 34 A HA 0.651 4.983 4.320 0.020 0.000 0.261 34 A C 0.552 178.148 177.584 0.020 0.000 1.090 34 A CA -0.079 51.968 52.037 0.015 0.000 0.807 34 A CB 0.408 19.412 19.000 0.006 0.000 1.055 34 A HN 0.390 nan 8.150 nan 0.000 0.492 35 E N 0.162 120.381 120.200 0.032 0.000 2.373 35 E HA 0.239 4.601 4.350 0.020 0.000 0.267 35 E C -0.715 175.914 176.600 0.048 0.000 1.032 35 E CA -0.018 56.413 56.400 0.051 0.000 0.889 35 E CB 0.529 30.265 29.700 0.059 0.000 0.984 35 E HN 0.477 nan 8.360 nan 0.000 0.425 36 L N 2.643 123.913 121.223 0.078 0.000 2.349 36 L HA 0.113 4.466 4.340 0.020 0.000 0.275 36 L C 1.039 177.933 176.870 0.039 0.000 1.115 36 L CA -0.411 54.467 54.840 0.063 0.000 0.820 36 L CB 0.960 43.080 42.059 0.102 0.000 1.135 36 L HN 0.571 nan 8.230 nan 0.000 0.445 37 S N 1.954 117.660 115.700 0.010 0.000 2.617 37 S HA 0.075 4.557 4.470 0.020 0.000 0.255 37 S C 0.940 175.511 174.600 -0.049 0.000 1.318 37 S CA -0.518 57.675 58.200 -0.013 0.000 0.978 37 S CB 0.765 63.959 63.200 -0.010 0.000 0.961 37 S HN 0.656 nan 8.310 nan 0.000 0.582 38 N N 0.851 119.512 118.700 -0.066 0.000 2.043 38 N HA -0.186 4.566 4.740 0.020 0.000 0.193 38 N C 1.808 177.258 175.510 -0.100 0.000 1.037 38 N CA 1.741 54.723 53.050 -0.113 0.000 0.851 38 N CB -0.408 38.032 38.487 -0.079 0.000 1.027 38 N HN 0.841 nan 8.380 nan 0.000 0.422 39 E N 1.071 121.241 120.200 -0.049 0.000 2.085 39 E HA -0.201 4.161 4.350 0.020 0.000 0.194 39 E C 1.538 178.129 176.600 -0.014 0.000 0.994 39 E CA 1.168 57.554 56.400 -0.024 0.000 0.801 39 E CB 0.123 29.817 29.700 -0.009 0.000 0.743 39 E HN 0.394 nan 8.360 nan 0.000 0.453 40 E N 0.036 120.228 120.200 -0.013 0.000 2.051 40 E HA -0.196 4.166 4.350 0.020 0.000 0.192 40 E C 2.274 178.888 176.600 0.023 0.000 0.991 40 E CA 0.870 57.276 56.400 0.011 0.000 0.799 40 E CB -0.071 29.637 29.700 0.014 0.000 0.748 40 E HN 0.132 nan 8.360 nan 0.000 0.449 41 R N 0.714 121.194 120.500 -0.034 0.000 2.112 41 R HA -0.175 4.177 4.340 0.020 0.000 0.242 41 R C 2.098 178.405 176.300 0.013 0.000 1.137 41 R CA 1.895 57.946 56.100 -0.082 0.000 0.944 41 R CB -0.163 29.811 30.300 -0.543 0.000 0.857 41 R HN 0.167 nan 8.270 nan 0.000 0.435 42 N N 0.281 118.964 118.700 -0.028 0.000 2.216 42 N HA -0.107 4.645 4.740 0.020 0.000 0.183 42 N C 1.879 177.471 175.510 0.136 0.000 1.017 42 N CA 0.993 54.100 53.050 0.095 0.000 0.861 42 N CB -0.217 38.301 38.487 0.052 0.000 0.986 42 N HN 0.197 nan 8.380 nan 0.000 0.428 43 L N 0.494 121.774 121.223 0.096 0.000 2.013 43 L HA -0.190 4.163 4.340 0.020 0.000 0.212 43 L C 2.335 179.288 176.870 0.139 0.000 1.073 43 L CA 0.919 55.821 54.840 0.103 0.000 0.753 43 L CB -0.512 41.588 42.059 0.068 0.000 0.890 43 L HN 0.135 nan 8.230 nan 0.000 0.432 44 L N -0.771 120.553 121.223 0.167 0.000 2.046 44 L HA -0.216 4.136 4.340 0.020 0.000 0.208 44 L C 2.768 179.833 176.870 0.325 0.000 1.077 44 L CA 2.015 57.000 54.840 0.242 0.000 0.747 44 L CB -0.522 41.689 42.059 0.255 0.000 0.896 44 L HN 0.212 nan 8.230 nan 0.000 0.432 45 S N -1.386 114.518 115.700 0.340 0.000 2.348 45 S HA -0.171 4.311 4.470 0.020 0.000 0.221 45 S C 1.991 176.758 174.600 0.279 0.000 1.033 45 S CA 1.659 60.082 58.200 0.371 0.000 1.010 45 S CB -0.505 62.989 63.200 0.489 0.000 0.891 45 S HN 0.294 nan 8.310 nan 0.000 0.442 46 V N 2.338 122.376 119.914 0.206 0.000 2.332 46 V HA -0.168 3.964 4.120 0.020 0.000 0.248 46 V C 2.845 178.979 176.094 0.067 0.000 1.055 46 V CA 1.831 64.203 62.300 0.120 0.000 1.038 46 V CB -1.429 30.465 31.823 0.118 0.000 0.651 46 V HN 0.632 nan 8.190 nan 0.000 0.450 47 A N -0.880 122.005 122.820 0.108 0.000 1.851 47 A HA -0.247 4.085 4.320 0.020 0.000 0.216 47 A C 2.070 179.615 177.584 -0.066 0.000 1.195 47 A CA 2.133 54.188 52.037 0.030 0.000 0.622 47 A CB -0.901 18.060 19.000 -0.065 0.000 0.831 47 A HN 0.541 nan 8.150 nan 0.000 0.444 48 Y N 0.058 120.420 120.300 0.103 0.000 2.293 48 Y HA -0.159 4.405 4.550 0.023 0.000 0.291 48 Y C 2.381 178.389 175.900 0.180 0.000 1.137 48 Y CA 1.690 59.865 58.100 0.124 0.000 1.202 48 Y CB -0.242 38.263 38.460 0.075 0.000 0.990 48 Y HN 0.370 nan 8.280 nan 0.000 0.537 49 K N 0.380 120.952 120.400 0.286 0.000 2.044 49 K HA -0.231 4.101 4.320 0.020 0.000 0.210 49 K C 1.743 178.324 176.600 -0.032 0.000 1.049 49 K CA 1.889 58.260 56.287 0.140 0.000 0.927 49 K CB -0.174 32.374 32.500 0.081 0.000 0.713 49 K HN 0.343 nan 8.250 nan 0.000 0.443 50 N N 0.176 118.774 118.700 -0.171 0.000 2.171 50 N HA -0.126 4.626 4.740 0.020 0.000 0.184 50 N C 1.938 177.363 175.510 -0.141 0.000 1.021 50 N CA 1.262 54.114 53.050 -0.330 0.000 0.854 50 N CB -0.125 37.754 38.487 -1.013 0.000 0.994 50 N HN 0.018 nan 8.380 nan 0.000 0.426 51 V N 1.275 121.158 119.914 -0.050 0.000 2.233 51 V HA -0.170 3.963 4.120 0.020 0.000 0.247 51 V C 2.419 178.542 176.094 0.050 0.000 1.050 51 V CA 1.402 63.721 62.300 0.030 0.000 1.010 51 V CB -0.586 31.260 31.823 0.040 0.000 0.637 51 V HN 0.106 nan 8.190 nan 0.000 0.444 52 V N 0.614 120.588 119.914 0.099 0.000 2.515 52 V HA -0.092 4.040 4.120 0.020 0.000 0.250 52 V C 2.402 178.444 176.094 -0.086 0.000 1.058 52 V CA 2.109 64.443 62.300 0.057 0.000 1.064 52 V CB -0.507 31.414 31.823 0.162 0.000 0.675 52 V HN 0.597 nan 8.190 nan 0.000 0.461 53 G N -0.493 108.235 108.800 -0.120 0.000 2.448 53 G HA2 -0.144 3.828 3.960 0.020 0.000 0.219 53 G HA3 -0.144 3.828 3.960 0.020 0.000 0.219 53 G C 1.530 176.376 174.900 -0.089 0.000 1.127 53 G CA 0.776 45.778 45.100 -0.164 0.000 0.766 53 G HN 0.646 nan 8.290 nan 0.000 0.552 54 G N 0.485 109.257 108.800 -0.047 0.000 2.408 54 G HA2 -0.116 3.857 3.960 0.020 0.000 0.217 54 G HA3 -0.116 3.857 3.960 0.020 0.000 0.217 54 G C 1.979 176.883 174.900 0.007 0.000 1.150 54 G CA 0.694 45.790 45.100 -0.007 0.000 0.776 54 G HN 0.342 nan 8.290 nan 0.000 0.542 55 R N 0.197 120.697 120.500 -0.001 0.000 2.090 55 R HA 0.161 4.514 4.340 0.020 0.000 0.228 55 R C 2.724 179.050 176.300 0.044 0.000 1.110 55 R CA 0.840 56.951 56.100 0.019 0.000 0.973 55 R CB -0.394 29.911 30.300 0.008 0.000 0.869 55 R HN 0.319 nan 8.270 nan 0.000 0.440 56 R N -0.456 120.031 120.500 -0.021 0.000 2.066 56 R HA -0.077 4.275 4.340 0.020 0.000 0.232 56 R C 2.320 178.683 176.300 0.103 0.000 1.131 56 R CA 1.618 57.713 56.100 -0.007 0.000 0.955 56 R CB -0.630 29.576 30.300 -0.157 0.000 0.851 56 R HN 0.235 nan 8.270 nan 0.000 0.432 57 S N 1.034 116.762 115.700 0.047 0.000 2.369 57 S HA -0.283 4.200 4.470 0.020 0.000 0.225 57 S C 2.183 176.843 174.600 0.101 0.000 1.043 57 S CA 1.734 59.974 58.200 0.067 0.000 1.074 57 S CB -0.360 62.859 63.200 0.032 0.000 0.962 57 S HN 0.434 nan 8.310 nan 0.000 0.433 58 A N 0.069 122.945 122.820 0.095 0.000 1.908 58 A HA -0.122 4.210 4.320 0.020 0.000 0.218 58 A C 1.966 179.620 177.584 0.116 0.000 1.181 58 A CA 1.708 53.799 52.037 0.089 0.000 0.627 58 A CB -1.536 17.501 19.000 0.063 0.000 0.818 58 A HN 0.907 nan 8.150 nan 0.000 0.445 59 W N 0.638 121.922 121.300 -0.028 0.000 2.363 59 W HA -0.169 4.506 4.660 0.025 0.000 0.296 59 W C 2.375 178.894 176.519 0.000 0.000 1.212 59 W CA 1.912 59.243 57.345 -0.023 0.000 1.260 59 W CB -0.051 29.393 29.460 -0.026 0.000 1.131 59 W HN 0.254 nan 8.180 nan 0.000 0.530 60 R N -0.509 120.149 120.500 0.263 0.000 2.066 60 R HA -0.146 4.207 4.340 0.020 0.000 0.232 60 R C 2.016 178.285 176.300 -0.052 0.000 1.131 60 R CA 1.851 58.013 56.100 0.102 0.000 0.955 60 R CB -1.119 29.294 30.300 0.188 0.000 0.851 60 R HN 0.139 nan 8.270 nan 0.000 0.432 61 V N 1.608 121.519 119.914 -0.004 0.000 2.287 61 V HA -0.271 3.861 4.120 0.020 0.000 0.248 61 V C 2.277 178.333 176.094 -0.063 0.000 1.053 61 V CA 1.842 64.132 62.300 -0.016 0.000 1.027 61 V CB -0.409 31.426 31.823 0.020 0.000 0.646 61 V HN 0.264 nan 8.190 nan 0.000 0.447 62 I N 0.698 121.209 120.570 -0.098 0.000 2.133 62 I HA -0.220 3.962 4.170 0.020 0.000 0.238 62 I C 2.697 178.682 176.117 -0.221 0.000 1.074 62 I CA 1.820 63.050 61.300 -0.117 0.000 1.342 62 I CB -0.546 37.398 38.000 -0.095 0.000 1.053 62 I HN 0.426 nan 8.210 nan 0.000 0.404 63 S N -0.068 115.369 115.700 -0.438 0.000 2.383 63 S HA -0.253 4.229 4.470 0.020 0.000 0.229 63 S C 2.120 176.570 174.600 -0.249 0.000 1.030 63 S CA 1.603 59.524 58.200 -0.465 0.000 1.002 63 S CB -0.874 61.794 63.200 -0.887 0.000 0.829 63 S HN 0.505 nan 8.310 nan 0.000 0.467 64 S N 1.865 117.453 115.700 -0.188 0.000 2.359 64 S HA -0.060 4.422 4.470 0.020 0.000 0.224 64 S C 1.819 176.376 174.600 -0.072 0.000 1.035 64 S CA 1.250 59.392 58.200 -0.096 0.000 1.018 64 S CB -0.665 62.501 63.200 -0.056 0.000 0.876 64 S HN 0.558 nan 8.310 nan 0.000 0.448 65 I N 1.065 121.593 120.570 -0.071 0.000 2.361 65 I HA -0.143 4.039 4.170 0.020 0.000 0.251 65 I C 2.739 178.824 176.117 -0.053 0.000 1.133 65 I CA 1.604 62.875 61.300 -0.049 0.000 1.413 65 I CB -0.287 37.692 38.000 -0.036 0.000 1.073 65 I HN 0.514 nan 8.210 nan 0.000 0.424 66 E N 0.491 120.645 120.200 -0.076 0.000 2.028 66 E HA -0.294 4.068 4.350 0.020 0.000 0.191 66 E C 2.415 178.981 176.600 -0.057 0.000 0.988 66 E CA 1.652 58.011 56.400 -0.069 0.000 0.799 66 E CB -0.090 29.551 29.700 -0.099 0.000 0.755 66 E HN 0.514 nan 8.360 nan 0.000 0.447 67 Q N 0.348 120.107 119.800 -0.068 0.000 2.248 67 Q HA -0.167 4.185 4.340 0.020 0.000 0.208 67 Q C 1.985 177.966 176.000 -0.032 0.000 0.984 67 Q CA 2.335 58.110 55.803 -0.047 0.000 0.875 67 Q CB -1.308 27.401 28.738 -0.050 0.000 0.910 67 Q HN 0.366 nan 8.270 nan 0.000 0.433 68 K N 0.272 120.653 120.400 -0.033 0.000 2.665 68 K HA 0.545 4.877 4.320 0.020 0.000 0.214 68 K C 0.848 177.436 176.600 -0.020 0.000 1.032 68 K CA 1.087 57.360 56.287 -0.022 0.000 1.198 68 K CB -1.242 31.246 32.500 -0.021 0.000 0.941 68 K HN 1.176 nan 8.250 nan 0.000 0.491 75 K N 1.545 121.940 120.400 -0.009 0.000 2.283 75 K HA 0.271 4.603 4.320 0.020 0.000 0.202 75 K C 2.189 178.783 176.600 -0.010 0.000 1.048 75 K CA 1.144 57.423 56.287 -0.013 0.000 0.948 75 K CB -0.562 31.927 32.500 -0.017 0.000 0.742 75 K HN 0.433 nan 8.250 nan 0.000 0.458 76 L N 1.035 122.254 121.223 -0.007 0.000 2.156 76 L HA -0.190 4.163 4.340 0.020 0.000 0.208 76 L C 3.081 179.952 176.870 0.002 0.000 1.095 76 L CA 1.364 56.200 54.840 -0.006 0.000 0.770 76 L CB -0.516 41.539 42.059 -0.008 0.000 0.914 76 L HN 0.322 nan 8.230 nan 0.000 0.439 77 Q N 0.188 119.991 119.800 0.005 0.000 2.084 77 Q HA -0.229 4.123 4.340 0.020 0.000 0.202 77 Q C 2.201 178.212 176.000 0.020 0.000 0.978 77 Q CA 1.736 57.547 55.803 0.012 0.000 0.844 77 Q CB -0.556 28.189 28.738 0.012 0.000 0.898 77 Q HN 0.565 nan 8.270 nan 0.000 0.426 78 L N 0.241 121.471 121.223 0.012 0.000 2.017 78 L HA -0.032 4.320 4.340 0.020 0.000 0.208 78 L C 2.339 179.230 176.870 0.035 0.000 1.073 78 L CA 2.078 56.926 54.840 0.014 0.000 0.745 78 L CB -0.547 41.505 42.059 -0.011 0.000 0.894 78 L HN 0.462 nan 8.230 nan 0.000 0.432 79 I N -0.135 120.449 120.570 0.023 0.000 2.163 79 I HA -0.332 3.851 4.170 0.020 0.000 0.243 79 I C 2.887 179.045 176.117 0.068 0.000 1.085 79 I CA 1.747 63.074 61.300 0.045 0.000 1.347 79 I CB -0.961 37.043 38.000 0.006 0.000 1.044 79 I HN 0.346 nan 8.210 nan 0.000 0.408 80 K N 0.574 120.996 120.400 0.037 0.000 2.026 80 K HA -0.224 4.108 4.320 0.020 0.000 0.208 80 K C 1.675 178.311 176.600 0.060 0.000 1.048 80 K CA 2.080 58.385 56.287 0.030 0.000 0.929 80 K CB -1.162 31.351 32.500 0.021 0.000 0.713 80 K HN 0.359 nan 8.250 nan 0.000 0.439 81 D N -1.063 119.383 120.400 0.076 0.000 2.149 81 D HA -0.141 4.511 4.640 0.020 0.000 0.198 81 D C 1.791 178.177 176.300 0.143 0.000 0.990 81 D CA 1.393 55.449 54.000 0.094 0.000 0.839 81 D CB -0.322 40.531 40.800 0.089 0.000 0.948 81 D HN 0.569 nan 8.370 nan 0.000 0.460 82 Y N 1.437 121.743 120.300 0.010 0.000 2.263 82 Y HA -0.032 4.532 4.550 0.024 0.000 0.292 82 Y C 2.417 178.332 175.900 0.025 0.000 1.130 82 Y CA 0.992 59.101 58.100 0.014 0.000 1.179 82 Y CB -0.132 38.328 38.460 0.000 0.000 0.998 82 Y HN -0.209 nan 8.280 nan 0.000 0.532 83 R N 0.399 120.918 120.500 0.032 0.000 2.103 83 R HA -0.209 4.143 4.340 0.020 0.000 0.242 83 R C 1.991 178.320 176.300 0.050 0.000 1.142 83 R CA 2.160 58.236 56.100 -0.040 0.000 0.960 83 R CB -0.151 30.097 30.300 -0.087 0.000 0.858 83 R HN 0.482 nan 8.270 nan 0.000 0.439 84 E N -0.174 120.061 120.200 0.059 0.000 2.152 84 E HA -0.173 4.189 4.350 0.020 0.000 0.192 84 E C 1.913 178.535 176.600 0.037 0.000 0.983 84 E CA 0.738 57.184 56.400 0.077 0.000 0.818 84 E CB 0.025 29.768 29.700 0.072 0.000 0.758 84 E HN 0.244 nan 8.360 nan 0.000 0.467 85 K N 1.019 121.413 120.400 -0.011 0.000 2.063 85 K HA -0.161 4.172 4.320 0.020 0.000 0.208 85 K C 2.073 178.633 176.600 -0.066 0.000 1.048 85 K CA 1.178 57.441 56.287 -0.040 0.000 0.928 85 K CB 0.029 32.496 32.500 -0.055 0.000 0.713 85 K HN -0.020 nan 8.250 nan 0.000 0.442 86 V N 1.589 121.430 119.914 -0.121 0.000 2.295 86 V HA -0.234 3.898 4.120 0.020 0.000 0.246 86 V C 2.049 178.173 176.094 0.049 0.000 1.049 86 V CA 1.908 64.178 62.300 -0.051 0.000 1.024 86 V CB -0.487 31.312 31.823 -0.040 0.000 0.648 86 V HN 0.401 nan 8.190 nan 0.000 0.447 87 E N 0.255 120.528 120.200 0.121 0.000 2.065 87 E HA -0.251 4.111 4.350 0.020 0.000 0.201 87 E C 2.433 179.051 176.600 0.031 0.000 1.016 87 E CA 1.882 58.331 56.400 0.082 0.000 0.818 87 E CB -0.301 29.481 29.700 0.135 0.000 0.749 87 E HN 0.518 nan 8.360 nan 0.000 0.453 88 S N 0.620 116.340 115.700 0.032 0.000 2.365 88 S HA -0.241 4.241 4.470 0.020 0.000 0.225 88 S C 1.805 176.415 174.600 0.017 0.000 1.039 88 S CA 1.434 59.647 58.200 0.023 0.000 1.033 88 S CB -0.286 62.927 63.200 0.022 0.000 0.887 88 S HN 0.295 nan 8.310 nan 0.000 0.447 89 E N 0.364 120.573 120.200 0.014 0.000 2.077 89 E HA -0.149 4.213 4.350 0.020 0.000 0.193 89 E C 2.131 178.746 176.600 0.024 0.000 0.989 89 E CA 0.955 57.366 56.400 0.018 0.000 0.800 89 E CB -0.259 29.448 29.700 0.011 0.000 0.746 89 E HN 0.264 nan 8.360 nan 0.000 0.452 90 L N 1.235 122.466 121.223 0.013 0.000 2.042 90 L HA -0.205 4.147 4.340 0.020 0.000 0.210 90 L C 2.291 179.173 176.870 0.021 0.000 1.076 90 L CA 1.682 56.526 54.840 0.007 0.000 0.749 90 L CB -0.101 41.928 42.059 -0.048 0.000 0.893 90 L HN -0.032 nan 8.230 nan 0.000 0.432 91 R N -1.340 119.165 120.500 0.008 0.000 2.075 91 R HA -0.097 4.256 4.340 0.020 0.000 0.232 91 R C 2.253 178.555 176.300 0.002 0.000 1.126 91 R CA 1.488 57.591 56.100 0.005 0.000 0.963 91 R CB -0.447 29.856 30.300 0.005 0.000 0.858 91 R HN 0.404 nan 8.270 nan 0.000 0.435 92 S N 1.252 116.959 115.700 0.011 0.000 2.370 92 S HA -0.149 4.333 4.470 0.020 0.000 0.226 92 S C 2.027 176.631 174.600 0.006 0.000 1.033 92 S CA 1.253 59.458 58.200 0.008 0.000 1.011 92 S CB -0.296 62.917 63.200 0.021 0.000 0.852 92 S HN 0.218 nan 8.310 nan 0.000 0.457 93 I N 1.097 121.690 120.570 0.038 0.000 2.179 93 I HA -0.233 3.949 4.170 0.020 0.000 0.242 93 I C 2.497 178.607 176.117 -0.012 0.000 1.088 93 I CA 0.898 62.240 61.300 0.069 0.000 1.357 93 I CB -0.562 37.521 38.000 0.139 0.000 1.051 93 I HN 0.352 nan 8.210 nan 0.000 0.409 94 C N 0.339 119.654 119.300 0.026 0.000 2.432 94 C HA -0.169 4.303 4.460 0.020 0.000 0.277 94 C C 3.061 177.944 174.990 -0.177 0.000 1.249 94 C CA 1.674 60.681 59.018 -0.018 0.000 1.725 94 C CB -1.124 26.640 27.740 0.040 0.000 2.028 94 C HN 0.522 nan 8.230 nan 0.000 0.477 95 T N 0.149 114.628 114.554 -0.126 0.000 2.720 95 T HA -0.188 4.175 4.350 0.020 0.000 0.268 95 T C 1.780 176.382 174.700 -0.164 0.000 1.037 95 T CA 2.189 64.206 62.100 -0.138 0.000 1.144 95 T CB -0.543 68.281 68.868 -0.073 0.000 0.864 95 T HN 0.591 nan 8.240 nan 0.000 0.444 96 T N 1.676 116.140 114.554 -0.150 0.000 2.684 96 T HA -0.096 4.266 4.350 0.020 0.000 0.267 96 T C 2.153 176.666 174.700 -0.311 0.000 1.036 96 T CA 1.125 63.125 62.100 -0.166 0.000 1.148 96 T CB -0.515 68.293 68.868 -0.100 0.000 0.863 96 T HN 0.142 nan 8.240 nan 0.000 0.436 97 V N 1.287 120.902 119.914 -0.499 0.000 2.307 97 V HA -0.085 4.047 4.120 0.020 0.000 0.245 97 V C 2.481 178.286 176.094 -0.482 0.000 1.045 97 V CA 1.415 63.286 62.300 -0.715 0.000 1.024 97 V CB -0.600 30.535 31.823 -1.146 0.000 0.651 97 V HN 0.434 nan 8.190 nan 0.000 0.449 98 L N -0.306 120.667 121.223 -0.416 0.000 2.083 98 L HA -0.216 4.137 4.340 0.020 0.000 0.209 98 L C 2.552 179.284 176.870 -0.229 0.000 1.083 98 L CA 1.764 56.393 54.840 -0.352 0.000 0.752 98 L CB -0.486 41.304 42.059 -0.448 0.000 0.899 98 L HN 0.425 nan 8.230 nan 0.000 0.433 99 E N 0.416 120.499 120.200 -0.195 0.000 2.028 99 E HA -0.219 4.143 4.350 0.020 0.000 0.191 99 E C 2.403 178.950 176.600 -0.087 0.000 0.988 99 E CA 0.998 57.325 56.400 -0.122 0.000 0.799 99 E CB -0.018 29.627 29.700 -0.091 0.000 0.755 99 E HN 0.398 nan 8.360 nan 0.000 0.447 100 L N 0.589 121.757 121.223 -0.093 0.000 2.013 100 L HA -0.259 4.093 4.340 0.020 0.000 0.212 100 L C 2.574 179.413 176.870 -0.052 0.000 1.073 100 L CA 1.065 55.902 54.840 -0.006 0.000 0.753 100 L CB -0.375 41.609 42.059 -0.126 0.000 0.890 100 L HN 0.271 nan 8.230 nan 0.000 0.432 101 L N -0.749 120.382 121.223 -0.152 0.000 2.042 101 L HA -0.261 4.091 4.340 0.020 0.000 0.210 101 L C 2.249 179.040 176.870 -0.130 0.000 1.076 101 L CA 1.289 56.031 54.840 -0.164 0.000 0.749 101 L CB -0.591 41.382 42.059 -0.144 0.000 0.893 101 L HN 0.315 nan 8.230 nan 0.000 0.432 102 D N -0.309 120.022 120.400 -0.115 0.000 2.120 102 D HA -0.156 4.497 4.640 0.020 0.000 0.202 102 D C 2.132 178.341 176.300 -0.151 0.000 0.972 102 D CA 1.062 54.998 54.000 -0.107 0.000 0.837 102 D CB 0.053 40.801 40.800 -0.087 0.000 0.989 102 D HN 0.208 nan 8.370 nan 0.000 0.469 103 K N -1.013 119.264 120.400 -0.206 0.000 2.217 103 K HA -0.092 4.240 4.320 0.020 0.000 0.202 103 K C 1.112 177.372 176.600 -0.568 0.000 1.051 103 K CA 0.959 56.990 56.287 -0.427 0.000 0.952 103 K CB 0.330 32.475 32.500 -0.592 0.000 0.736 103 K HN 0.189 nan 8.250 nan 0.000 0.453 104 Y N -1.464 118.760 120.300 -0.127 0.000 3.011 104 Y HA 0.103 4.665 4.550 0.020 0.000 0.231 104 Y C 1.730 177.508 175.900 -0.203 0.000 0.983 104 Y CA -0.413 57.604 58.100 -0.138 0.000 1.429 104 Y CB 0.107 38.489 38.460 -0.131 0.000 1.491 104 Y HN -0.210 nan 8.280 nan 0.000 0.444 105 L N 0.104 121.232 121.223 -0.157 0.000 2.023 105 L HA -0.150 4.202 4.340 0.020 0.000 0.205 105 L C 2.015 178.597 176.870 -0.480 0.000 1.073 105 L CA 1.558 56.063 54.840 -0.559 0.000 0.745 105 L CB -0.534 40.864 42.059 -1.101 0.000 0.900 105 L HN 0.257 nan 8.230 nan 0.000 0.435 106 I N -0.072 120.328 120.570 -0.283 0.000 2.163 106 I HA -0.268 3.915 4.170 0.020 0.000 0.240 106 I C 2.874 178.978 176.117 -0.022 0.000 1.081 106 I CA 1.038 62.310 61.300 -0.046 0.000 1.353 106 I CB -0.587 37.409 38.000 -0.007 0.000 1.054 106 I HN 0.205 nan 8.210 nan 0.000 0.407 107 A N 1.353 124.140 122.820 -0.056 0.000 1.909 107 A HA -0.275 4.057 4.320 0.020 0.000 0.221 107 A C 1.657 179.233 177.584 -0.012 0.000 1.223 107 A CA 2.549 54.561 52.037 -0.042 0.000 0.658 107 A CB -0.801 18.153 19.000 -0.076 0.000 0.831 107 A HN 0.523 nan 8.150 nan 0.000 0.462 108 N N -0.639 118.058 118.700 -0.005 0.000 2.279 108 N HA 0.408 5.160 4.740 0.020 0.000 0.226 108 N C 1.149 176.694 175.510 0.060 0.000 1.126 108 N CA 0.696 53.760 53.050 0.024 0.000 0.846 108 N CB 0.057 38.562 38.487 0.031 0.000 1.050 108 N HN 0.489 nan 8.380 nan 0.000 0.502 109 A N 0.685 123.557 122.820 0.086 0.000 1.883 109 A HA -0.153 4.179 4.320 0.020 0.000 0.217 109 A C 1.401 179.052 177.584 0.112 0.000 1.186 109 A CA 2.140 54.275 52.037 0.163 0.000 0.624 109 A CB -0.655 18.464 19.000 0.199 0.000 0.822 109 A HN 0.312 nan 8.150 nan 0.000 0.444 110 T N -1.320 113.276 114.554 0.071 0.000 7.366 110 T HA -0.243 4.119 4.350 0.020 0.000 0.298 110 T C 0.024 174.749 174.700 0.042 0.000 2.046 110 T CA 1.648 63.778 62.100 0.049 0.000 3.126 110 T CB -2.533 66.362 68.868 0.046 0.000 2.130 110 T HN 1.622 nan 8.240 nan 0.000 1.215 111 N N -1.915 116.812 118.700 0.046 0.000 2.935 111 N HA 0.449 5.201 4.740 0.020 0.000 0.248 111 N C -2.657 172.866 175.510 0.021 0.000 1.276 111 N CA -1.337 51.729 53.050 0.026 0.000 0.906 111 N CB 0.875 39.373 38.487 0.018 0.000 1.564 111 N HN -0.140 nan 8.380 nan 0.000 0.500 112 P HA -0.228 nan 4.420 nan 0.000 0.215 112 P C 0.849 178.131 177.300 -0.030 0.000 1.157 112 P CA 1.448 64.543 63.100 -0.008 0.000 0.868 112 P CB 0.330 32.018 31.700 -0.021 0.000 0.788 113 E N -0.084 120.082 120.200 -0.057 0.000 2.070 113 E HA -0.160 4.202 4.350 0.020 0.000 0.197 113 E C 2.145 178.701 176.600 -0.074 0.000 1.004 113 E CA 1.598 57.938 56.400 -0.101 0.000 0.805 113 E CB -0.240 29.403 29.700 -0.096 0.000 0.744 113 E HN 0.080 nan 8.360 nan 0.000 0.451 114 S N -0.270 115.387 115.700 -0.072 0.000 2.348 114 S HA -0.161 4.321 4.470 0.020 0.000 0.221 114 S C 2.026 176.577 174.600 -0.082 0.000 1.033 114 S CA 1.215 59.328 58.200 -0.144 0.000 1.010 114 S CB -0.189 63.001 63.200 -0.016 0.000 0.891 114 S HN 0.118 nan 8.310 nan 0.000 0.442 115 K N 0.789 121.230 120.400 0.068 0.000 2.089 115 K HA -0.096 4.237 4.320 0.020 0.000 0.210 115 K C 2.121 178.773 176.600 0.086 0.000 1.048 115 K CA 1.397 57.764 56.287 0.132 0.000 0.926 115 K CB -1.073 31.479 32.500 0.087 0.000 0.714 115 K HN 0.359 nan 8.250 nan 0.000 0.448 116 V N -0.268 119.666 119.914 0.034 0.000 2.358 116 V HA -0.130 4.002 4.120 0.020 0.000 0.246 116 V C 1.942 178.058 176.094 0.037 0.000 1.047 116 V CA 2.191 64.510 62.300 0.032 0.000 1.035 116 V CB -0.654 31.171 31.823 0.004 0.000 0.658 116 V HN 0.485 nan 8.190 nan 0.000 0.452 117 F N 0.137 119.994 119.950 -0.155 0.000 2.065 117 F HA -0.275 4.265 4.527 0.022 0.000 0.298 117 F C 2.305 178.018 175.800 -0.144 0.000 1.112 117 F CA 2.094 59.973 58.000 -0.202 0.000 1.212 117 F CB -0.336 38.427 39.000 -0.396 0.000 0.975 117 F HN 0.173 nan 8.300 nan 0.000 0.476 118 Y N 0.076 120.503 120.300 0.211 0.000 2.242 118 Y HA -0.147 4.415 4.550 0.020 0.000 0.291 118 Y C 2.350 178.233 175.900 -0.029 0.000 1.137 118 Y CA 1.050 59.204 58.100 0.090 0.000 1.181 118 Y CB -1.079 37.446 38.460 0.109 0.000 0.989 118 Y HN 0.074 nan 8.280 nan 0.000 0.527 119 L N 0.113 121.402 121.223 0.110 0.000 2.056 119 L HA -0.222 4.130 4.340 0.020 0.000 0.207 119 L C 2.539 179.344 176.870 -0.107 0.000 1.078 119 L CA 1.588 56.428 54.840 -0.000 0.000 0.749 119 L CB -0.510 41.552 42.059 0.005 0.000 0.901 119 L HN 0.173 nan 8.230 nan 0.000 0.433 120 K N 0.385 120.733 120.400 -0.087 0.000 2.063 120 K HA -0.251 4.082 4.320 0.020 0.000 0.208 120 K C 2.197 178.681 176.600 -0.194 0.000 1.048 120 K CA 1.636 57.865 56.287 -0.097 0.000 0.928 120 K CB -0.070 32.394 32.500 -0.060 0.000 0.713 120 K HN 0.186 nan 8.250 nan 0.000 0.442 121 M N 0.836 120.331 119.600 -0.174 0.000 2.099 121 M HA -0.173 4.319 4.480 0.020 0.000 0.262 121 M C 2.275 178.544 176.300 -0.051 0.000 1.067 121 M CA 1.660 56.910 55.300 -0.083 0.000 1.124 121 M CB -0.106 32.481 32.600 -0.022 0.000 1.353 121 M HN 0.086 nan 8.290 nan 0.000 0.410 122 K N -0.270 120.072 120.400 -0.096 0.000 2.089 122 K HA -0.189 4.143 4.320 0.020 0.000 0.210 122 K C 1.772 178.248 176.600 -0.206 0.000 1.048 122 K CA 1.907 58.118 56.287 -0.126 0.000 0.926 122 K CB -0.590 31.872 32.500 -0.062 0.000 0.714 122 K HN 0.504 nan 8.250 nan 0.000 0.448 123 G N 0.951 109.453 108.800 -0.497 0.000 2.446 123 G HA2 -0.286 3.686 3.960 0.020 0.000 0.217 123 G HA3 -0.286 3.686 3.960 0.020 0.000 0.217 123 G C 1.073 175.465 174.900 -0.847 0.000 1.168 123 G CA 1.300 45.718 45.100 -1.137 0.000 0.771 123 G HN 0.370 nan 8.290 nan 0.000 0.551 124 D N -0.131 119.920 120.400 -0.581 0.000 2.097 124 D HA -0.079 4.573 4.640 0.020 0.000 0.197 124 D C 2.201 177.829 176.300 -1.120 0.000 0.984 124 D CA 0.874 54.472 54.000 -0.671 0.000 0.826 124 D CB -0.354 40.101 40.800 -0.576 0.000 0.973 124 D HN 0.430 nan 8.370 nan 0.000 0.460 125 Y N -0.092 119.834 120.300 -0.624 0.000 2.242 125 Y HA -0.081 4.477 4.550 0.014 0.000 0.291 125 Y C 2.319 178.005 175.900 -0.357 0.000 1.137 125 Y CA 0.673 58.500 58.100 -0.456 0.000 1.181 125 Y CB -0.549 37.727 38.460 -0.306 0.000 0.989 125 Y HN -0.058 nan 8.280 nan 0.000 0.527 126 F N -0.324 119.516 119.950 -0.184 0.000 2.216 126 F HA -0.201 4.323 4.527 -0.006 0.000 0.300 126 F C 2.608 178.334 175.800 -0.124 0.000 1.085 126 F CA 1.204 59.119 58.000 -0.141 0.000 1.326 126 F CB -0.186 38.710 39.000 -0.173 0.000 1.027 126 F HN -0.103 nan 8.300 nan 0.000 0.497 127 R N -0.472 120.005 120.500 -0.039 0.000 2.092 127 R HA -0.198 4.154 4.340 0.020 0.000 0.231 127 R C 2.086 178.425 176.300 0.064 0.000 1.119 127 R CA 1.610 57.742 56.100 0.052 0.000 0.970 127 R CB -0.466 29.883 30.300 0.081 0.000 0.864 127 R HN 0.182 nan 8.270 nan 0.000 0.440 128 Y N 0.871 121.145 120.300 -0.043 0.000 2.165 128 Y HA -0.183 4.377 4.550 0.017 0.000 0.286 128 Y C 2.114 177.943 175.900 -0.119 0.000 1.155 128 Y CA 0.767 58.799 58.100 -0.114 0.000 1.164 128 Y CB -0.757 37.597 38.460 -0.177 0.000 0.978 128 Y HN 0.064 nan 8.280 nan 0.000 0.513 129 L N -0.712 120.564 121.223 0.088 0.000 2.046 129 L HA -0.213 4.140 4.340 0.020 0.000 0.208 129 L C 2.632 179.503 176.870 0.002 0.000 1.077 129 L CA 1.214 56.075 54.840 0.034 0.000 0.747 129 L CB -0.801 41.313 42.059 0.092 0.000 0.896 129 L HN 0.197 nan 8.230 nan 0.000 0.432 130 A N -0.264 122.583 122.820 0.045 0.000 1.969 130 A HA -0.203 4.129 4.320 0.020 0.000 0.218 130 A C 2.085 179.639 177.584 -0.050 0.000 1.169 130 A CA 1.388 53.436 52.037 0.019 0.000 0.635 130 A CB -0.399 18.639 19.000 0.064 0.000 0.810 130 A HN 0.455 nan 8.150 nan 0.000 0.445 131 E N -0.475 119.673 120.200 -0.087 0.000 2.209 131 E HA -0.139 4.224 4.350 0.020 0.000 0.196 131 E C 1.646 177.989 176.600 -0.428 0.000 0.993 131 E CA 1.582 57.862 56.400 -0.200 0.000 0.819 131 E CB -0.152 29.412 29.700 -0.227 0.000 0.745 131 E HN 0.702 nan 8.360 nan 0.000 0.477 132 V N -3.478 116.172 119.914 -0.440 0.000 3.556 132 V HA 0.444 4.576 4.120 0.020 0.000 0.287 132 V C 0.764 176.797 176.094 -0.101 0.000 1.422 132 V CA -0.065 61.958 62.300 -0.461 0.000 1.038 132 V CB 0.149 31.548 31.823 -0.707 0.000 0.850 132 V HN 0.069 nan 8.190 nan 0.000 0.437 133 A N 0.866 123.647 122.820 -0.065 0.000 2.366 133 A HA 0.671 5.003 4.320 0.020 0.000 0.250 133 A C 0.483 178.082 177.584 0.025 0.000 1.099 133 A CA 0.542 52.578 52.037 -0.003 0.000 0.794 133 A CB 0.081 19.084 19.000 0.005 0.000 1.056 133 A HN 1.572 nan 8.150 nan 0.000 0.499 134 C N -2.736 116.582 119.300 0.030 0.000 3.316 134 C HA 0.903 5.375 4.460 0.020 0.000 0.360 134 C C 1.207 176.209 174.990 0.020 0.000 1.560 134 C CA -0.084 58.954 59.018 0.033 0.000 1.229 134 C CB 0.517 28.288 27.740 0.051 0.000 1.823 134 C HN 2.732 nan 8.230 nan 0.000 0.440 135 G N 1.030 109.840 108.800 0.017 0.000 2.660 135 G HA2 -0.266 3.706 3.960 0.020 0.000 0.338 135 G HA3 -0.266 3.706 3.960 0.020 0.000 0.338 135 G C 0.331 175.232 174.900 0.002 0.000 1.336 135 G CA 1.355 46.461 45.100 0.009 0.000 0.990 135 G HN 1.007 nan 8.290 nan 0.000 0.537 136 D N 0.297 120.697 120.400 0.001 0.000 2.327 136 D HA 0.010 4.663 4.640 0.020 0.000 0.205 136 D C 1.891 178.188 176.300 -0.006 0.000 0.989 136 D CA 0.683 54.680 54.000 -0.006 0.000 0.873 136 D CB -0.257 40.539 40.800 -0.006 0.000 0.955 136 D HN 0.468 nan 8.370 nan 0.000 0.515 137 D N 1.641 122.043 120.400 0.003 0.000 2.149 137 D HA -0.224 4.428 4.640 0.020 0.000 0.194 137 D C 1.965 178.268 176.300 0.006 0.000 1.001 137 D CA 0.871 54.877 54.000 0.009 0.000 0.849 137 D CB 0.178 40.989 40.800 0.018 0.000 0.939 137 D HN 0.133 nan 8.370 nan 0.000 0.449 138 R N 0.286 120.788 120.500 0.002 0.000 2.081 138 R HA -0.171 4.181 4.340 0.020 0.000 0.235 138 R C 2.682 178.973 176.300 -0.016 0.000 1.131 138 R CA 2.167 58.265 56.100 -0.004 0.000 0.960 138 R CB -0.138 30.158 30.300 -0.006 0.000 0.856 138 R HN 0.106 nan 8.270 nan 0.000 0.436 139 K N -0.076 120.311 120.400 -0.022 0.000 2.002 139 K HA -0.184 4.148 4.320 0.020 0.000 0.209 139 K C 2.296 178.868 176.600 -0.047 0.000 1.048 139 K CA 2.061 58.328 56.287 -0.032 0.000 0.930 139 K CB -1.650 30.832 32.500 -0.029 0.000 0.714 139 K HN 0.573 nan 8.250 nan 0.000 0.438 140 Q N 0.419 120.190 119.800 -0.049 0.000 2.030 140 Q HA -0.187 4.165 4.340 0.020 0.000 0.204 140 Q C 2.647 178.562 176.000 -0.141 0.000 0.986 140 Q CA 2.724 58.478 55.803 -0.082 0.000 0.843 140 Q CB -1.740 26.965 28.738 -0.055 0.000 0.904 140 Q HN 0.740 nan 8.270 nan 0.000 0.420 141 T N 1.011 115.514 114.554 -0.085 0.000 2.624 141 T HA -0.166 4.196 4.350 0.020 0.000 0.268 141 T C 1.989 176.621 174.700 -0.114 0.000 1.041 141 T CA 1.668 63.724 62.100 -0.074 0.000 1.159 141 T CB -0.430 68.471 68.868 0.056 0.000 0.863 141 T HN 0.537 nan 8.240 nan 0.000 0.434 142 I N 1.065 121.618 120.570 -0.029 0.000 2.179 142 I HA -0.187 3.995 4.170 0.020 0.000 0.242 142 I C 2.413 178.543 176.117 0.022 0.000 1.088 142 I CA 1.285 62.623 61.300 0.064 0.000 1.357 142 I CB -0.440 37.581 38.000 0.035 0.000 1.051 142 I HN 0.148 nan 8.210 nan 0.000 0.409 143 D N 1.031 121.391 120.400 -0.066 0.000 2.106 143 D HA -0.200 4.452 4.640 0.020 0.000 0.191 143 D C 1.893 178.052 176.300 -0.235 0.000 0.997 143 D CA 1.307 55.243 54.000 -0.107 0.000 0.834 143 D CB -0.613 40.122 40.800 -0.108 0.000 0.956 143 D HN 0.331 nan 8.370 nan 0.000 0.448 144 N N 0.222 118.663 118.700 -0.431 0.000 2.149 144 N HA -0.132 4.620 4.740 0.020 0.000 0.188 144 N C 1.841 176.953 175.510 -0.664 0.000 1.019 144 N CA 0.796 53.396 53.050 -0.751 0.000 0.857 144 N CB -0.348 37.153 38.487 -1.643 0.000 0.997 144 N HN 0.061 nan 8.380 nan 0.000 0.426 145 S N 1.123 116.518 115.700 -0.508 0.000 2.348 145 S HA -0.194 4.288 4.470 0.020 0.000 0.221 145 S C 1.968 176.217 174.600 -0.585 0.000 1.033 145 S CA 1.430 59.376 58.200 -0.422 0.000 1.010 145 S CB -0.121 62.970 63.200 -0.182 0.000 0.891 145 S HN 0.368 nan 8.310 nan 0.000 0.442 146 Q N 0.249 119.790 119.800 -0.433 0.000 2.096 146 Q HA -0.038 4.314 4.340 0.020 0.000 0.204 146 Q C 2.089 177.946 176.000 -0.239 0.000 0.982 146 Q CA 1.931 57.524 55.803 -0.350 0.000 0.850 146 Q CB -0.982 27.744 28.738 -0.020 0.000 0.901 146 Q HN 0.606 nan 8.270 nan 0.000 0.422 147 G N -0.054 108.625 108.800 -0.202 0.000 2.440 147 G HA2 -0.265 3.708 3.960 0.020 0.000 0.218 147 G HA3 -0.265 3.708 3.960 0.020 0.000 0.218 147 G C 1.412 176.214 174.900 -0.164 0.000 1.154 147 G CA 0.901 45.916 45.100 -0.142 0.000 0.767 147 G HN 0.518 nan 8.290 nan 0.000 0.552 148 A N 0.044 122.709 122.820 -0.258 0.000 1.854 148 A HA 0.100 4.432 4.320 0.020 0.000 0.214 148 A C 2.231 179.649 177.584 -0.277 0.000 1.192 148 A CA 1.444 53.330 52.037 -0.251 0.000 0.611 148 A CB -0.673 18.150 19.000 -0.296 0.000 0.832 148 A HN 0.307 nan 8.150 nan 0.000 0.442 149 Y N -0.118 119.884 120.300 -0.496 0.000 2.114 149 Y HA -0.268 4.296 4.550 0.023 0.000 0.282 149 Y C 2.739 178.303 175.900 -0.561 0.000 1.165 149 Y CA 1.874 59.501 58.100 -0.788 0.000 1.148 149 Y CB -0.947 36.503 38.460 -1.683 0.000 0.972 149 Y HN 0.440 nan 8.280 nan 0.000 0.504 150 Q N 0.448 120.121 119.800 -0.212 0.000 2.096 150 Q HA -0.219 4.133 4.340 0.020 0.000 0.204 150 Q C 2.236 178.342 176.000 0.178 0.000 0.982 150 Q CA 2.151 58.049 55.803 0.158 0.000 0.850 150 Q CB -0.345 28.508 28.738 0.192 0.000 0.901 150 Q HN 0.593 nan 8.270 nan 0.000 0.422 151 E N -1.094 119.144 120.200 0.063 0.000 2.051 151 E HA -0.193 4.169 4.350 0.020 0.000 0.192 151 E C 1.787 178.436 176.600 0.081 0.000 0.991 151 E CA 0.993 57.431 56.400 0.063 0.000 0.799 151 E CB -0.263 29.448 29.700 0.018 0.000 0.748 151 E HN 0.447 nan 8.360 nan 0.000 0.449 152 A N 0.675 123.535 122.820 0.068 0.000 1.908 152 A HA -0.214 4.118 4.320 0.020 0.000 0.218 152 A C 2.017 179.705 177.584 0.173 0.000 1.181 152 A CA 1.465 53.557 52.037 0.091 0.000 0.627 152 A CB -0.964 18.079 19.000 0.071 0.000 0.818 152 A HN 0.494 nan 8.150 nan 0.000 0.445 153 F N 1.283 121.279 119.950 0.076 0.000 2.095 153 F HA -0.185 4.355 4.527 0.021 0.000 0.298 153 F C 1.859 177.721 175.800 0.104 0.000 1.104 153 F CA 1.999 60.089 58.000 0.149 0.000 1.232 153 F CB -0.327 38.867 39.000 0.323 0.000 0.987 153 F HN 0.264 nan 8.300 nan 0.000 0.475 154 D N 0.385 120.862 120.400 0.129 0.000 2.084 154 D HA -0.184 4.468 4.640 0.020 0.000 0.194 154 D C 2.503 178.781 176.300 -0.035 0.000 0.990 154 D CA 1.916 55.922 54.000 0.009 0.000 0.826 154 D CB -0.601 40.242 40.800 0.071 0.000 0.971 154 D HN 0.324 nan 8.370 nan 0.000 0.453 155 I N 1.364 121.936 120.570 0.004 0.000 2.163 155 I HA -0.299 3.883 4.170 0.020 0.000 0.243 155 I C 2.564 178.654 176.117 -0.044 0.000 1.085 155 I CA 1.383 62.676 61.300 -0.012 0.000 1.347 155 I CB -0.360 37.643 38.000 0.006 0.000 1.044 155 I HN 0.010 nan 8.210 nan 0.000 0.408 156 S N 1.003 116.674 115.700 -0.048 0.000 2.370 156 S HA -0.239 4.243 4.470 0.020 0.000 0.226 156 S C 1.964 176.494 174.600 -0.116 0.000 1.033 156 S CA 1.140 59.296 58.200 -0.074 0.000 1.011 156 S CB -0.520 62.660 63.200 -0.034 0.000 0.852 156 S HN 0.406 nan 8.310 nan 0.000 0.457 157 K N 0.882 121.166 120.400 -0.194 0.000 2.147 157 K HA -0.053 4.279 4.320 0.020 0.000 0.205 157 K C 2.478 179.012 176.600 -0.109 0.000 1.049 157 K CA 1.315 57.483 56.287 -0.197 0.000 0.936 157 K CB -0.200 32.118 32.500 -0.302 0.000 0.722 157 K HN 0.377 nan 8.250 nan 0.000 0.446 158 K N 0.736 121.086 120.400 -0.083 0.000 2.167 158 K HA -0.051 4.281 4.320 0.020 0.000 0.203 158 K C 1.417 177.993 176.600 -0.039 0.000 1.052 158 K CA 1.123 57.380 56.287 -0.050 0.000 0.956 158 K CB 0.130 32.609 32.500 -0.034 0.000 0.735 158 K HN 0.210 nan 8.250 nan 0.000 0.451 159 E N -1.308 118.865 120.200 -0.045 0.000 2.474 159 E HA 0.310 4.672 4.350 0.020 0.000 0.215 159 E C 0.235 176.812 176.600 -0.038 0.000 0.867 159 E CA 0.242 56.620 56.400 -0.037 0.000 1.135 159 E CB 0.607 30.284 29.700 -0.040 0.000 1.147 159 E HN 0.409 nan 8.360 nan 0.000 0.534 160 M N 1.115 120.685 119.600 -0.049 0.000 2.602 160 M HA 0.275 4.767 4.480 0.020 0.000 0.312 160 M C -0.113 176.191 176.300 0.007 0.000 1.181 160 M CA -0.791 54.486 55.300 -0.038 0.000 0.910 160 M CB 2.249 34.774 32.600 -0.125 0.000 1.723 160 M HN -0.313 nan 8.290 nan 0.000 0.459 161 Q N 2.603 122.440 119.800 0.062 0.000 2.392 161 Q HA 0.143 4.496 4.340 0.020 0.000 0.262 161 Q C -1.664 174.375 176.000 0.065 0.000 1.003 161 Q CA -1.154 54.684 55.803 0.059 0.000 0.888 161 Q CB 0.467 29.247 28.738 0.070 0.000 1.260 161 Q HN 0.371 nan 8.270 nan 0.000 0.435 162 P HA -0.086 nan 4.420 nan 0.000 0.234 162 P C 0.791 178.108 177.300 0.028 0.000 1.167 162 P CA 1.089 64.204 63.100 0.025 0.000 0.763 162 P CB 0.151 31.854 31.700 0.004 0.000 0.835 163 T N -5.768 108.804 114.554 0.029 0.000 3.065 163 T HA -0.025 4.337 4.350 0.020 0.000 0.252 163 T C 1.018 175.738 174.700 0.034 0.000 1.099 163 T CA -0.085 62.018 62.100 0.004 0.000 1.063 163 T CB -0.954 67.904 68.868 -0.016 0.000 0.948 163 T HN 0.115 nan 8.240 nan 0.000 0.506 164 H N 3.527 122.597 119.070 -0.000 0.000 3.125 164 H HA 0.070 4.638 4.556 0.020 0.000 0.310 164 H C -1.760 173.582 175.328 0.023 0.000 0.980 164 H CA -1.451 54.604 56.048 0.012 0.000 1.422 164 H CB 1.350 31.123 29.762 0.018 0.000 1.432 164 H HN 0.049 nan 8.280 nan 0.000 0.577 165 P HA -0.176 nan 4.420 nan 0.000 0.218 165 P C 1.695 179.139 177.300 0.241 0.000 1.148 165 P CA 0.742 63.913 63.100 0.119 0.000 0.822 165 P CB 0.357 32.077 31.700 0.034 0.000 0.784 166 I N -0.420 120.419 120.570 0.448 0.000 2.202 166 I HA -0.175 4.007 4.170 0.020 0.000 0.242 166 I C 2.572 178.795 176.117 0.176 0.000 1.091 166 I CA 1.495 62.967 61.300 0.286 0.000 1.368 166 I CB -1.416 36.723 38.000 0.231 0.000 1.058 166 I HN 0.007 nan 8.210 nan 0.000 0.410 167 R N 1.208 121.802 120.500 0.156 0.000 2.073 167 R HA -0.135 4.217 4.340 0.020 0.000 0.234 167 R C 2.439 178.829 176.300 0.149 0.000 1.134 167 R CA 1.253 57.422 56.100 0.116 0.000 0.952 167 R CB -0.263 30.083 30.300 0.077 0.000 0.850 167 R HN 0.252 nan 8.270 nan 0.000 0.433 168 L N 0.027 121.335 121.223 0.141 0.000 1.989 168 L HA -0.125 4.227 4.340 0.020 0.000 0.211 168 L C 2.655 179.600 176.870 0.125 0.000 1.071 168 L CA 1.604 56.517 54.840 0.123 0.000 0.749 168 L CB -0.972 41.137 42.059 0.084 0.000 0.890 168 L HN 0.507 nan 8.230 nan 0.000 0.431 169 G N 0.306 109.178 108.800 0.120 0.000 2.476 169 G HA2 -0.329 3.643 3.960 0.020 0.000 0.218 169 G HA3 -0.329 3.643 3.960 0.020 0.000 0.218 169 G C 1.579 176.544 174.900 0.109 0.000 1.164 169 G CA 1.149 46.312 45.100 0.106 0.000 0.768 169 G HN 0.265 nan 8.290 nan 0.000 0.560 170 L N 1.415 122.715 121.223 0.128 0.000 2.017 170 L HA 0.120 4.472 4.340 0.020 0.000 0.208 170 L C 3.057 180.028 176.870 0.168 0.000 1.073 170 L CA 2.331 57.258 54.840 0.146 0.000 0.745 170 L CB -0.867 41.303 42.059 0.184 0.000 0.894 170 L HN 0.242 nan 8.230 nan 0.000 0.432 171 A N -0.472 122.487 122.820 0.231 0.000 1.883 171 A HA -0.233 4.100 4.320 0.020 0.000 0.217 171 A C 2.277 179.953 177.584 0.153 0.000 1.186 171 A CA 2.065 54.245 52.037 0.237 0.000 0.624 171 A CB -1.148 18.007 19.000 0.259 0.000 0.822 171 A HN 0.523 nan 8.150 nan 0.000 0.444 172 L N 0.431 121.734 121.223 0.132 0.000 1.989 172 L HA -0.212 4.140 4.340 0.020 0.000 0.211 172 L C 1.856 178.801 176.870 0.125 0.000 1.071 172 L CA 2.585 57.495 54.840 0.117 0.000 0.749 172 L CB -0.783 41.329 42.059 0.088 0.000 0.890 172 L HN 0.378 nan 8.230 nan 0.000 0.431 173 N N -1.189 117.556 118.700 0.074 0.000 2.171 173 N HA -0.171 4.582 4.740 0.020 0.000 0.184 173 N C 1.749 177.178 175.510 -0.135 0.000 1.021 173 N CA 1.105 54.172 53.050 0.027 0.000 0.854 173 N CB -0.603 37.919 38.487 0.058 0.000 0.994 173 N HN 0.289 nan 8.380 nan 0.000 0.426 174 F N 2.209 121.844 119.950 -0.524 0.000 2.161 174 F HA -0.150 4.390 4.527 0.021 0.000 0.300 174 F C 2.489 178.257 175.800 -0.054 0.000 1.089 174 F CA 1.152 58.783 58.000 -0.615 0.000 1.282 174 F CB -0.910 37.779 39.000 -0.517 0.000 1.010 174 F HN 0.086 nan 8.300 nan 0.000 0.485 175 S N -0.769 115.044 115.700 0.189 0.000 2.383 175 S HA -0.113 4.369 4.470 0.020 0.000 0.227 175 S C 2.201 176.986 174.600 0.307 0.000 1.026 175 S CA 1.260 59.587 58.200 0.212 0.000 0.981 175 S CB -1.069 62.294 63.200 0.271 0.000 0.818 175 S HN 0.123 nan 8.310 nan 0.000 0.472 176 V N 1.226 121.363 119.914 0.371 0.000 2.343 176 V HA -0.075 4.057 4.120 0.020 0.000 0.247 176 V C 2.101 178.358 176.094 0.271 0.000 1.051 176 V CA 2.020 64.551 62.300 0.386 0.000 1.036 176 V CB -1.025 31.013 31.823 0.358 0.000 0.654 176 V HN 0.581 nan 8.190 nan 0.000 0.451 177 F N 0.121 120.142 119.950 0.118 0.000 2.065 177 F HA -0.290 4.245 4.527 0.013 0.000 0.298 177 F C 2.234 178.035 175.800 0.002 0.000 1.112 177 F CA 2.001 60.048 58.000 0.079 0.000 1.212 177 F CB -0.530 38.530 39.000 0.101 0.000 0.975 177 F HN 0.169 nan 8.300 nan 0.000 0.476 178 Y N -1.327 119.032 120.300 0.098 0.000 2.128 178 Y HA -0.312 4.253 4.550 0.026 0.000 0.284 178 Y C 2.434 178.172 175.900 -0.269 0.000 1.154 178 Y CA 2.454 60.477 58.100 -0.128 0.000 1.149 178 Y CB -1.066 37.308 38.460 -0.143 0.000 0.976 178 Y HN 0.273 nan 8.280 nan 0.000 0.505 179 Y N 0.723 120.861 120.300 -0.270 0.000 2.220 179 Y HA -0.198 4.364 4.550 0.020 0.000 0.291 179 Y C 2.367 178.041 175.900 -0.377 0.000 1.129 179 Y CA 1.940 59.710 58.100 -0.549 0.000 1.161 179 Y CB -0.120 37.562 38.460 -1.298 0.000 0.997 179 Y HN 0.354 nan 8.280 nan 0.000 0.522 180 E N -1.462 118.677 120.200 -0.102 0.000 2.330 180 E HA -0.010 4.352 4.350 0.020 0.000 0.200 180 E C 1.548 178.042 176.600 -0.177 0.000 0.922 180 E CA 0.541 56.900 56.400 -0.068 0.000 0.935 180 E CB -0.109 29.680 29.700 0.147 0.000 0.917 180 E HN 0.315 nan 8.360 nan 0.000 0.491 181 I N 1.370 121.761 120.570 -0.298 0.000 2.364 181 I HA -0.032 4.150 4.170 0.020 0.000 0.241 181 I C 2.502 178.333 176.117 -0.476 0.000 1.082 181 I CA 0.709 61.762 61.300 -0.412 0.000 1.401 181 I CB -0.847 36.767 38.000 -0.643 0.000 1.126 181 I HN 0.202 nan 8.210 nan 0.000 0.429 182 L N 0.123 120.968 121.223 -0.631 0.000 2.240 182 L HA -0.037 4.315 4.340 0.020 0.000 0.211 182 L C 0.731 177.412 176.870 -0.316 0.000 1.106 182 L CA 0.643 55.209 54.840 -0.457 0.000 0.793 182 L CB -0.555 41.201 42.059 -0.504 0.000 0.927 182 L HN 0.408 nan 8.230 nan 0.000 0.446 183 N N -0.067 118.423 118.700 -0.351 0.000 2.782 183 N HA -0.171 4.581 4.740 0.020 0.000 0.251 183 N C -0.507 174.812 175.510 -0.318 0.000 1.101 183 N CA 0.295 53.121 53.050 -0.373 0.000 0.764 183 N CB -0.897 37.417 38.487 -0.288 0.000 1.122 183 N HN 0.269 nan 8.380 nan 0.000 0.561 184 N N 0.490 119.057 118.700 -0.222 0.000 2.719 184 N HA 0.188 4.940 4.740 0.020 0.000 0.243 184 N C -1.898 173.508 175.510 -0.173 0.000 1.104 184 N CA -1.241 51.733 53.050 -0.128 0.000 0.981 184 N CB 1.081 39.586 38.487 0.031 0.000 1.290 184 N HN 0.324 nan 8.380 nan 0.000 0.513 185 P HA -0.028 nan 4.420 nan 0.000 0.219 185 P C 0.784 178.040 177.300 -0.074 0.000 1.150 185 P CA 0.990 63.947 63.100 -0.239 0.000 0.814 185 P CB 0.630 32.180 31.700 -0.249 0.000 0.787 186 E N -0.324 119.836 120.200 -0.067 0.000 2.107 186 E HA -0.058 4.305 4.350 0.020 0.000 0.191 186 E C 1.984 178.537 176.600 -0.077 0.000 0.982 186 E CA 0.806 57.183 56.400 -0.039 0.000 0.809 186 E CB -1.058 28.620 29.700 -0.036 0.000 0.756 186 E HN 0.207 nan 8.360 nan 0.000 0.459 187 L N 0.251 121.392 121.223 -0.136 0.000 2.083 187 L HA -0.129 4.223 4.340 0.020 0.000 0.209 187 L C 2.432 179.098 176.870 -0.340 0.000 1.083 187 L CA 1.045 55.712 54.840 -0.288 0.000 0.752 187 L CB -0.701 41.105 42.059 -0.422 0.000 0.899 187 L HN 0.147 nan 8.230 nan 0.000 0.433 188 A N -0.299 122.400 122.820 -0.202 0.000 1.883 188 A HA -0.251 4.081 4.320 0.020 0.000 0.217 188 A C 2.450 180.074 177.584 0.068 0.000 1.186 188 A CA 2.096 54.075 52.037 -0.097 0.000 0.624 188 A CB -1.212 17.676 19.000 -0.188 0.000 0.822 188 A HN 0.533 nan 8.150 nan 0.000 0.444 189 C N -1.265 118.099 119.300 0.107 0.000 2.432 189 C HA -0.079 4.394 4.460 0.020 0.000 0.277 189 C C 3.061 178.082 174.990 0.051 0.000 1.249 189 C CA 1.562 60.675 59.018 0.158 0.000 1.725 189 C CB -1.528 26.291 27.740 0.131 0.000 2.028 189 C HN 0.657 nan 8.230 nan 0.000 0.477 190 T N 1.133 115.674 114.554 -0.022 0.000 2.788 190 T HA -0.163 4.199 4.350 0.020 0.000 0.268 190 T C 1.742 176.415 174.700 -0.045 0.000 1.044 190 T CA 1.168 63.244 62.100 -0.040 0.000 1.139 190 T CB -0.345 68.474 68.868 -0.081 0.000 0.867 190 T HN 0.492 nan 8.240 nan 0.000 0.454 191 L N 0.423 121.575 121.223 -0.118 0.000 2.017 191 L HA -0.092 4.260 4.340 0.020 0.000 0.208 191 L C 2.737 179.620 176.870 0.021 0.000 1.073 191 L CA 1.528 56.289 54.840 -0.132 0.000 0.745 191 L CB -0.488 41.361 42.059 -0.351 0.000 0.894 191 L HN 0.269 nan 8.230 nan 0.000 0.432 192 A N -0.600 122.258 122.820 0.064 0.000 1.855 192 A HA -0.239 4.093 4.320 0.020 0.000 0.215 192 A C 2.376 180.027 177.584 0.112 0.000 1.191 192 A CA 1.780 53.881 52.037 0.108 0.000 0.613 192 A CB -0.582 18.489 19.000 0.119 0.000 0.829 192 A HN 0.359 nan 8.150 nan 0.000 0.442 193 K N -0.754 119.687 120.400 0.068 0.000 2.074 193 K HA -0.169 4.164 4.320 0.020 0.000 0.209 193 K C 2.073 178.759 176.600 0.143 0.000 1.048 193 K CA 1.984 58.312 56.287 0.068 0.000 0.926 193 K CB -0.378 32.136 32.500 0.023 0.000 0.713 193 K HN 0.511 nan 8.250 nan 0.000 0.444 194 T N 0.772 115.391 114.554 0.109 0.000 2.674 194 T HA -0.154 4.208 4.350 0.020 0.000 0.265 194 T C 1.894 176.676 174.700 0.136 0.000 1.039 194 T CA 1.524 63.690 62.100 0.111 0.000 1.150 194 T CB -0.370 68.554 68.868 0.093 0.000 0.864 194 T HN 0.408 nan 8.240 nan 0.000 0.427 195 A N 1.193 124.108 122.820 0.158 0.000 1.865 195 A HA -0.089 4.244 4.320 0.020 0.000 0.217 195 A C 2.037 179.707 177.584 0.143 0.000 1.191 195 A CA 1.765 53.892 52.037 0.151 0.000 0.623 195 A CB -1.187 17.920 19.000 0.179 0.000 0.826 195 A HN 0.474 nan 8.150 nan 0.000 0.444 196 F N 1.316 121.284 119.950 0.030 0.000 2.027 196 F HA -0.297 4.242 4.527 0.020 0.000 0.297 196 F C 1.955 177.761 175.800 0.010 0.000 1.129 196 F CA 2.537 60.543 58.000 0.010 0.000 1.195 196 F CB -0.314 38.685 39.000 -0.002 0.000 0.960 196 F HN 0.276 nan 8.300 nan 0.000 0.485 197 D N 0.237 120.808 120.400 0.285 0.000 2.104 197 D HA -0.194 4.458 4.640 0.020 0.000 0.194 197 D C 2.172 178.478 176.300 0.011 0.000 0.994 197 D CA 1.838 55.930 54.000 0.153 0.000 0.830 197 D CB -0.572 40.331 40.800 0.171 0.000 0.959 197 D HN 0.522 nan 8.370 nan 0.000 0.452 198 E N 0.224 120.438 120.200 0.024 0.000 2.150 198 E HA -0.075 4.287 4.350 0.020 0.000 0.193 198 E C 2.016 178.594 176.600 -0.038 0.000 0.985 198 E CA 0.793 57.193 56.400 0.001 0.000 0.814 198 E CB 0.022 29.733 29.700 0.017 0.000 0.752 198 E HN 0.214 nan 8.360 nan 0.000 0.466 199 A N 1.263 124.037 122.820 -0.078 0.000 1.872 199 A HA -0.131 4.201 4.320 0.020 0.000 0.214 199 A C 2.159 179.642 177.584 -0.168 0.000 1.187 199 A CA 0.706 52.672 52.037 -0.119 0.000 0.614 199 A CB -0.527 18.382 19.000 -0.153 0.000 0.826 199 A HN 0.192 nan 8.150 nan 0.000 0.442 200 I N -0.137 120.263 120.570 -0.282 0.000 2.248 200 I HA -0.342 3.840 4.170 0.020 0.000 0.248 200 I C 2.787 178.840 176.117 -0.106 0.000 1.107 200 I CA 1.283 62.425 61.300 -0.263 0.000 1.373 200 I CB -0.099 37.689 38.000 -0.353 0.000 1.055 200 I HN 0.375 nan 8.210 nan 0.000 0.418 201 A N -0.380 122.399 122.820 -0.068 0.000 1.865 201 A HA -0.228 4.105 4.320 0.020 0.000 0.217 201 A C 2.111 179.682 177.584 -0.021 0.000 1.191 201 A CA 2.154 54.175 52.037 -0.028 0.000 0.623 201 A CB -0.792 18.199 19.000 -0.015 0.000 0.826 201 A HN 0.402 nan 8.150 nan 0.000 0.444 202 E N -0.409 119.776 120.200 -0.024 0.000 2.359 202 E HA 0.282 4.644 4.350 0.020 0.000 0.187 202 E C 1.333 177.933 176.600 0.001 0.000 1.081 202 E CA -0.082 56.313 56.400 -0.009 0.000 0.929 202 E CB -0.158 29.538 29.700 -0.006 0.000 1.086 202 E HN 0.595 nan 8.360 nan 0.000 0.462 203 L N -0.119 121.107 121.223 0.004 0.000 2.240 203 L HA -0.048 4.304 4.340 0.020 0.000 0.211 203 L C 2.748 179.663 176.870 0.074 0.000 1.106 203 L CA 1.502 56.377 54.840 0.059 0.000 0.793 203 L CB -0.683 41.424 42.059 0.081 0.000 0.927 203 L HN 0.441 nan 8.230 nan 0.000 0.446 204 D N -0.452 119.968 120.400 0.032 0.000 2.315 204 D HA -0.131 4.521 4.640 0.020 0.000 0.211 204 D C 1.293 177.597 176.300 0.005 0.000 0.977 204 D CA 1.431 55.437 54.000 0.010 0.000 0.894 204 D CB -0.603 40.199 40.800 0.003 0.000 0.910 204 D HN 0.324 nan 8.370 nan 0.000 0.490 211 Y N 2.785 123.062 120.300 -0.039 0.000 2.064 211 Y HA -0.347 4.216 4.550 0.021 0.000 0.262 211 Y C 2.691 178.574 175.900 -0.029 0.000 1.243 211 Y CA 4.480 62.558 58.100 -0.035 0.000 1.096 211 Y CB -0.786 37.657 38.460 -0.030 0.000 0.915 211 Y HN 0.530 nan 8.280 nan 0.000 0.505 212 K N 0.225 120.695 120.400 0.117 0.000 2.127 212 K HA -0.241 4.091 4.320 0.020 0.000 0.208 212 K C 1.661 178.227 176.600 -0.057 0.000 1.047 212 K CA 2.138 58.433 56.287 0.013 0.000 0.927 212 K CB -1.256 31.291 32.500 0.078 0.000 0.716 212 K HN 0.719 nan 8.250 nan 0.000 0.450 213 D N 0.034 120.409 120.400 -0.041 0.000 2.117 213 D HA -0.082 4.570 4.640 0.020 0.000 0.197 213 D C 2.196 178.454 176.300 -0.070 0.000 0.987 213 D CA 1.719 55.693 54.000 -0.043 0.000 0.829 213 D CB -0.178 40.597 40.800 -0.042 0.000 0.961 213 D HN 0.430 nan 8.370 nan 0.000 0.460 214 S N 0.283 115.914 115.700 -0.116 0.000 2.357 214 S HA -0.110 4.373 4.470 0.020 0.000 0.221 214 S C 2.268 176.765 174.600 -0.173 0.000 1.031 214 S CA 1.716 59.836 58.200 -0.133 0.000 0.982 214 S CB -0.326 62.778 63.200 -0.162 0.000 0.853 214 S HN 0.485 nan 8.310 nan 0.000 0.458 215 T N 1.196 115.578 114.554 -0.287 0.000 2.951 215 T HA 0.040 4.402 4.350 0.020 0.000 0.268 215 T C 1.781 176.401 174.700 -0.133 0.000 1.073 215 T CA 0.817 62.747 62.100 -0.283 0.000 1.134 215 T CB -0.552 68.036 68.868 -0.467 0.000 0.884 215 T HN 0.214 nan 8.240 nan 0.000 0.479 216 L N 1.058 122.223 121.223 -0.097 0.000 2.043 216 L HA 0.047 4.399 4.340 0.020 0.000 0.212 216 L C 2.212 179.069 176.870 -0.022 0.000 1.075 216 L CA 1.631 56.446 54.840 -0.041 0.000 0.752 216 L CB -0.687 41.359 42.059 -0.022 0.000 0.891 216 L HN 0.309 nan 8.230 nan 0.000 0.432 217 I N -1.295 119.263 120.570 -0.019 0.000 2.406 217 I HA -0.234 3.948 4.170 0.020 0.000 0.249 217 I C 2.388 178.520 176.117 0.025 0.000 1.122 217 I CA 1.166 62.471 61.300 0.009 0.000 1.431 217 I CB -0.174 37.841 38.000 0.025 0.000 1.087 217 I HN 0.283 nan 8.210 nan 0.000 0.424 218 M N -0.406 119.200 119.600 0.011 0.000 2.175 218 M HA -0.243 4.249 4.480 0.020 0.000 0.264 218 M C 2.349 178.744 176.300 0.158 0.000 1.063 218 M CA 1.629 56.985 55.300 0.094 0.000 1.119 218 M CB -0.402 32.178 32.600 -0.034 0.000 1.377 218 M HN 0.204 nan 8.290 nan 0.000 0.415 219 Q N 0.908 120.746 119.800 0.063 0.000 2.112 219 Q HA -0.165 4.187 4.340 0.020 0.000 0.206 219 Q C 1.902 177.897 176.000 -0.008 0.000 0.987 219 Q CA 1.636 57.462 55.803 0.037 0.000 0.858 219 Q CB -0.161 28.579 28.738 0.002 0.000 0.905 219 Q HN 0.515 nan 8.270 nan 0.000 0.420 220 L N -0.315 120.899 121.223 -0.016 0.000 2.017 220 L HA -0.224 4.129 4.340 0.020 0.000 0.208 220 L C 2.316 179.121 176.870 -0.108 0.000 1.073 220 L CA 0.916 55.720 54.840 -0.061 0.000 0.745 220 L CB -0.548 41.491 42.059 -0.034 0.000 0.894 220 L HN 0.291 nan 8.230 nan 0.000 0.432 221 L N -0.553 120.650 121.223 -0.033 0.000 1.971 221 L HA -0.305 4.047 4.340 0.020 0.000 0.215 221 L C 3.114 179.869 176.870 -0.193 0.000 1.072 221 L CA 1.680 56.488 54.840 -0.052 0.000 0.758 221 L CB -0.615 41.526 42.059 0.138 0.000 0.889 221 L HN 0.155 nan 8.230 nan 0.000 0.433 222 R N -0.308 120.088 120.500 -0.172 0.000 2.105 222 R HA -0.174 4.178 4.340 0.020 0.000 0.239 222 R C 1.832 177.960 176.300 -0.286 0.000 1.135 222 R CA 1.906 57.800 56.100 -0.343 0.000 0.967 222 R CB -0.952 29.194 30.300 -0.256 0.000 0.861 222 R HN 0.496 nan 8.270 nan 0.000 0.442 223 D N 0.089 120.347 120.400 -0.238 0.000 2.091 223 D HA -0.037 4.616 4.640 0.020 0.000 0.199 223 D C 1.847 177.906 176.300 -0.401 0.000 0.980 223 D CA 1.442 55.291 54.000 -0.252 0.000 0.831 223 D CB -0.593 40.093 40.800 -0.190 0.000 0.987 223 D HN 0.290 nan 8.370 nan 0.000 0.460 224 N N 0.720 119.086 118.700 -0.556 0.000 2.060 224 N HA -0.143 4.610 4.740 0.020 0.000 0.195 224 N C 2.095 176.966 175.510 -1.065 0.000 1.028 224 N CA 0.567 52.967 53.050 -1.082 0.000 0.861 224 N CB -0.566 37.140 38.487 -1.301 0.000 1.029 224 N HN 0.240 nan 8.380 nan 0.000 0.428 225 L N 0.412 121.278 121.223 -0.596 0.000 2.042 225 L HA -0.168 4.184 4.340 0.020 0.000 0.210 225 L C 2.185 178.922 176.870 -0.222 0.000 1.076 225 L CA 1.168 55.826 54.840 -0.304 0.000 0.749 225 L CB -0.740 41.170 42.059 -0.248 0.000 0.893 225 L HN 0.190 nan 8.230 nan 0.000 0.432 226 T N 0.052 114.453 114.554 -0.255 0.000 2.708 226 T HA -0.202 4.161 4.350 0.020 0.000 0.266 226 T C 1.803 176.421 174.700 -0.137 0.000 1.037 226 T CA 1.373 63.372 62.100 -0.168 0.000 1.146 226 T CB -0.256 68.515 68.868 -0.161 0.000 0.865 226 T HN 0.115 nan 8.240 nan 0.000 0.435 227 L N 0.198 121.285 121.223 -0.227 0.000 1.994 227 L HA -0.012 4.340 4.340 0.020 0.000 0.208 227 L C 1.680 178.552 176.870 0.004 0.000 1.071 227 L CA 1.608 56.350 54.840 -0.163 0.000 0.745 227 L CB -0.816 41.061 42.059 -0.302 0.000 0.892 227 L HN 0.375 nan 8.230 nan 0.000 0.431 228 W N -0.126 121.080 121.300 -0.155 0.000 2.848 228 W HA 0.106 4.778 4.660 0.021 0.000 0.241 228 W C 1.371 177.885 176.519 -0.008 0.000 1.289 228 W CA 0.968 58.247 57.345 -0.109 0.000 1.396 228 W CB -1.770 27.567 29.460 -0.204 0.000 1.138 228 W HN 0.445 nan 8.180 nan 0.000 0.677 229 T N -4.116 110.527 114.554 0.147 0.000 3.339 229 T HA 0.579 4.941 4.350 0.020 0.000 0.292 229 T C 0.508 175.239 174.700 0.052 0.000 1.012 229 T CA 0.257 62.410 62.100 0.089 0.000 0.937 229 T CB -0.286 68.609 68.868 0.047 0.000 1.164 229 T HN -0.064 nan 8.240 nan 0.000 0.509 230 S N 0.000 115.738 115.700 0.063 0.000 2.498 230 S HA 0.000 4.482 4.470 0.020 0.000 0.327 230 S CA 0.000 58.225 58.200 0.041 0.000 1.107 230 S CB 0.000 63.211 63.200 0.019 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517