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 2r55_1_A DATA FIRST_RESID 2 DATA SEQUENCE FQSMAAQMSE AVAEKMLQYR RDTAGWKICR EGNGVSVSWR PSVEFPGNLY DATA SEQUENCE RGEGIVYGTL EEVWDCVKPX XGGLRVKWDE NVTGFEIIQS ITDTLCVSRT DATA SEQUENCE STPSAAMKLI SPRDFVDLVL VKRYEDGTIS SNATHVEHPL CPPKPGFVRG DATA SEQUENCE FNHPCGCFCE PLPXXPTKTN LVTFFHTDLS GYLPQNVVDS FFPRSMTRFY DATA SEQUENCE ANLQKAVKQF HE 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.794 175.800 -0.010 0.000 0.967 2 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 2 F CB 0.000 38.992 39.000 -0.014 0.000 1.145 3 Q N 1.449 121.227 119.800 -0.037 0.000 2.029 3 Q HA -0.185 4.119 4.340 -0.060 0.000 0.209 3 Q C 2.190 178.095 176.000 -0.158 0.000 0.999 3 Q CA 2.595 58.313 55.803 -0.141 0.000 0.857 3 Q CB -1.509 27.229 28.738 -0.000 0.000 0.926 3 Q HN 0.626 nan 8.270 nan 0.000 0.415 4 S N 0.270 115.925 115.700 -0.075 0.000 2.462 4 S HA -0.184 4.250 4.470 -0.060 0.000 0.243 4 S C 1.855 176.405 174.600 -0.083 0.000 1.003 4 S CA 1.758 59.922 58.200 -0.060 0.000 0.970 4 S CB -0.377 62.809 63.200 -0.024 0.000 0.762 4 S HN 0.606 nan 8.310 nan 0.000 0.510 5 M N -0.730 118.791 119.600 -0.132 0.000 2.564 5 M HA 0.611 5.055 4.480 -0.060 0.000 0.254 5 M C 2.054 178.240 176.300 -0.190 0.000 1.299 5 M CA 0.522 55.746 55.300 -0.127 0.000 1.143 5 M CB -0.121 32.432 32.600 -0.080 0.000 1.427 5 M HN 0.112 nan 8.290 nan 0.000 0.538 6 A N 1.617 124.227 122.820 -0.350 0.000 1.892 6 A HA -0.025 4.259 4.320 -0.060 0.000 0.218 6 A C 2.424 179.878 177.584 -0.216 0.000 1.188 6 A CA 2.565 54.373 52.037 -0.381 0.000 0.631 6 A CB -1.256 17.320 19.000 -0.706 0.000 0.822 6 A HN 0.734 nan 8.150 nan 0.000 0.447 7 A N -1.480 121.229 122.820 -0.185 0.000 1.969 7 A HA -0.155 4.129 4.320 -0.060 0.000 0.218 7 A C 2.166 179.700 177.584 -0.083 0.000 1.169 7 A CA 1.662 53.633 52.037 -0.110 0.000 0.635 7 A CB -0.451 18.495 19.000 -0.089 0.000 0.810 7 A HN 0.668 nan 8.150 nan 0.000 0.445 8 Q N -0.599 119.149 119.800 -0.087 0.000 1.994 8 Q HA -0.167 4.137 4.340 -0.060 0.000 0.198 8 Q C 2.278 178.247 176.000 -0.052 0.000 0.976 8 Q CA 1.880 57.647 55.803 -0.060 0.000 0.828 8 Q CB -0.235 28.470 28.738 -0.056 0.000 0.894 8 Q HN 0.877 nan 8.270 nan 0.000 0.432 9 M N -0.656 118.906 119.600 -0.063 0.000 2.374 9 M HA -0.046 4.398 4.480 -0.060 0.000 0.264 9 M C 1.896 178.169 176.300 -0.044 0.000 1.067 9 M CA 1.780 57.049 55.300 -0.052 0.000 1.103 9 M CB -0.233 32.330 32.600 -0.061 0.000 1.402 9 M HN 0.020 nan 8.290 nan 0.000 0.444 10 S N -0.027 115.644 115.700 -0.049 0.000 2.406 10 S HA -0.080 4.354 4.470 -0.060 0.000 0.228 10 S C 1.778 176.369 174.600 -0.016 0.000 1.020 10 S CA 1.143 59.325 58.200 -0.030 0.000 0.965 10 S CB -0.358 62.822 63.200 -0.034 0.000 0.798 10 S HN 0.520 nan 8.310 nan 0.000 0.488 11 E N 2.362 122.547 120.200 -0.024 0.000 2.077 11 E HA 0.052 4.366 4.350 -0.060 0.000 0.193 11 E C 2.172 178.770 176.600 -0.004 0.000 0.989 11 E CA 1.286 57.678 56.400 -0.014 0.000 0.800 11 E CB -0.834 28.852 29.700 -0.023 0.000 0.746 11 E HN 0.583 nan 8.360 nan 0.000 0.452 12 A N -0.025 122.788 122.820 -0.012 0.000 1.958 12 A HA -0.222 4.062 4.320 -0.060 0.000 0.221 12 A C 2.459 180.037 177.584 -0.010 0.000 1.178 12 A CA 1.834 53.865 52.037 -0.010 0.000 0.642 12 A CB -0.844 18.149 19.000 -0.012 0.000 0.816 12 A HN 0.204 nan 8.150 nan 0.000 0.453 13 V N -0.439 119.475 119.914 -0.001 0.000 2.270 13 V HA -0.223 3.861 4.120 -0.060 0.000 0.245 13 V C 3.080 179.179 176.094 0.009 0.000 1.043 13 V CA 1.982 64.288 62.300 0.011 0.000 1.014 13 V CB -1.280 30.560 31.823 0.027 0.000 0.645 13 V HN 0.635 nan 8.190 nan 0.000 0.447 14 A N -0.518 122.322 122.820 0.034 0.000 1.908 14 A HA -0.295 3.989 4.320 -0.060 0.000 0.218 14 A C 2.131 179.769 177.584 0.089 0.000 1.181 14 A CA 2.160 54.244 52.037 0.078 0.000 0.627 14 A CB -0.586 18.471 19.000 0.095 0.000 0.818 14 A HN 0.631 nan 8.150 nan 0.000 0.445 15 E N -0.357 119.870 120.200 0.044 0.000 2.070 15 E HA -0.226 4.088 4.350 -0.060 0.000 0.197 15 E C 2.102 178.663 176.600 -0.065 0.000 1.004 15 E CA 1.747 58.159 56.400 0.021 0.000 0.805 15 E CB -0.128 29.576 29.700 0.007 0.000 0.744 15 E HN 0.620 nan 8.360 nan 0.000 0.451 16 K N -0.205 120.103 120.400 -0.154 0.000 2.057 16 K HA -0.095 4.189 4.320 -0.060 0.000 0.207 16 K C 2.162 178.303 176.600 -0.764 0.000 1.049 16 K CA 1.068 57.108 56.287 -0.411 0.000 0.931 16 K CB -0.014 32.264 32.500 -0.370 0.000 0.714 16 K HN 0.102 nan 8.250 nan 0.000 0.440 17 M N 0.460 119.815 119.600 -0.409 0.000 2.080 17 M HA -0.165 4.279 4.480 -0.060 0.000 0.260 17 M C 2.255 178.631 176.300 0.126 0.000 1.068 17 M CA 1.240 56.456 55.300 -0.139 0.000 1.109 17 M CB -0.716 31.980 32.600 0.159 0.000 1.342 17 M HN 0.154 nan 8.290 nan 0.000 0.405 18 L N 0.504 121.832 121.223 0.175 0.000 2.042 18 L HA -0.223 4.081 4.340 -0.060 0.000 0.210 18 L C 2.403 179.243 176.870 -0.049 0.000 1.076 18 L CA 1.928 56.825 54.840 0.095 0.000 0.749 18 L CB -0.801 41.325 42.059 0.110 0.000 0.893 18 L HN 0.257 nan 8.230 nan 0.000 0.432 19 Q N -1.828 117.919 119.800 -0.089 0.000 2.119 19 Q HA -0.171 4.133 4.340 -0.060 0.000 0.201 19 Q C 2.021 178.050 176.000 0.049 0.000 0.972 19 Q CA 1.520 57.293 55.803 -0.051 0.000 0.847 19 Q CB -0.353 28.344 28.738 -0.068 0.000 0.903 19 Q HN 0.567 nan 8.270 nan 0.000 0.433 20 Y N -0.467 119.789 120.300 -0.074 0.000 2.333 20 Y HA -0.133 4.378 4.550 -0.065 0.000 0.290 20 Y C 2.270 178.188 175.900 0.029 0.000 1.144 20 Y CA 1.238 59.264 58.100 -0.123 0.000 1.228 20 Y CB -0.478 37.555 38.460 -0.711 0.000 0.985 20 Y HN 0.077 nan 8.280 nan 0.000 0.542 21 R N 0.885 121.431 120.500 0.077 0.000 2.119 21 R HA 0.009 4.313 4.340 -0.060 0.000 0.222 21 R C 1.985 178.291 176.300 0.010 0.000 1.088 21 R CA 1.193 57.305 56.100 0.019 0.000 0.984 21 R CB -0.187 29.761 30.300 -0.588 0.000 0.884 21 R HN 0.221 nan 8.270 nan 0.000 0.447 22 R N 0.206 120.712 120.500 0.009 0.000 2.100 22 R HA 0.090 4.394 4.340 -0.060 0.000 0.220 22 R C -0.086 176.275 176.300 0.102 0.000 1.091 22 R CA 0.530 56.639 56.100 0.015 0.000 0.986 22 R CB -0.139 30.151 30.300 -0.016 0.000 0.888 22 R HN 0.176 nan 8.270 nan 0.000 0.444 23 D N 0.651 121.162 120.400 0.185 0.000 2.488 23 D HA -0.047 4.557 4.640 -0.060 0.000 0.238 23 D C 0.950 177.466 176.300 0.360 0.000 1.138 23 D CA 0.773 54.901 54.000 0.212 0.000 0.873 23 D CB 1.365 42.267 40.800 0.170 0.000 1.183 23 D HN 0.258 nan 8.370 nan 0.000 0.458 24 T N -1.660 113.028 114.554 0.225 0.000 3.044 24 T HA 0.453 4.767 4.350 -0.060 0.000 0.260 24 T C 0.576 175.406 174.700 0.218 0.000 1.019 24 T CA -0.419 61.852 62.100 0.286 0.000 0.921 24 T CB 0.447 69.392 68.868 0.128 0.000 1.053 24 T HN 0.360 nan 8.240 nan 0.000 0.533 25 A N 0.152 122.983 122.820 0.017 0.000 2.264 25 A HA 0.761 5.044 4.320 -0.060 0.000 0.304 25 A C 1.648 179.008 177.584 -0.372 0.000 1.100 25 A CA 0.076 52.038 52.037 -0.125 0.000 0.839 25 A CB -0.079 18.849 19.000 -0.120 0.000 1.121 25 A HN 1.160 nan 8.150 nan 0.000 0.496 26 G N -0.816 107.789 108.800 -0.325 0.000 2.609 26 G HA2 -0.311 3.613 3.960 -0.060 0.000 0.235 26 G HA3 -0.311 3.613 3.960 -0.060 0.000 0.235 26 G C 0.291 174.913 174.900 -0.464 0.000 1.177 26 G CA 0.510 45.336 45.100 -0.456 0.000 0.707 26 G HN 0.954 nan 8.290 nan 0.000 0.513 27 W N 3.600 124.749 121.300 -0.252 0.000 2.613 27 W HA 0.427 5.059 4.660 -0.046 0.000 0.342 27 W C 0.723 177.032 176.519 -0.349 0.000 1.416 27 W CA -0.229 56.938 57.345 -0.296 0.000 1.335 27 W CB 0.381 29.743 29.460 -0.164 0.000 1.396 27 W HN 0.007 nan 8.180 nan 0.000 0.572 28 K N 5.264 125.458 120.400 -0.342 0.000 2.274 28 K HA 0.364 4.648 4.320 -0.060 0.000 0.262 28 K C -0.554 175.952 176.600 -0.157 0.000 0.961 28 K CA -1.342 54.745 56.287 -0.333 0.000 0.833 28 K CB 2.286 34.465 32.500 -0.535 0.000 1.102 28 K HN 0.332 nan 8.250 nan 0.000 0.436 29 I N 2.018 122.593 120.570 0.009 0.000 2.648 29 I HA -0.126 4.008 4.170 -0.060 0.000 0.284 29 I C 0.940 177.183 176.117 0.211 0.000 1.153 29 I CA 0.319 61.671 61.300 0.088 0.000 1.426 29 I CB 0.521 38.548 38.000 0.045 0.000 1.381 29 I HN 0.700 nan 8.210 nan 0.000 0.571 30 C N 5.810 125.263 119.300 0.255 0.000 2.823 30 C HA 0.269 4.693 4.460 -0.060 0.000 0.284 30 C C 0.940 176.016 174.990 0.144 0.000 1.358 30 C CA -0.096 59.081 59.018 0.265 0.000 1.697 30 C CB -0.772 27.143 27.740 0.291 0.000 2.137 30 C HN 0.799 nan 8.230 nan 0.000 0.564 31 R N 0.674 121.232 120.500 0.097 0.000 2.810 31 R HA 0.785 5.089 4.340 -0.060 0.000 0.266 31 R C -1.216 175.091 176.300 0.012 0.000 1.061 31 R CA -0.433 55.697 56.100 0.049 0.000 0.943 31 R CB 1.925 32.251 30.300 0.042 0.000 1.237 31 R HN 0.359 nan 8.270 nan 0.000 0.459 32 E N -1.437 118.760 120.200 -0.004 0.000 1.958 32 E HA 0.580 4.894 4.350 -0.060 0.000 0.166 32 E C -0.690 175.895 176.600 -0.026 0.000 1.340 32 E CA -0.037 56.346 56.400 -0.029 0.000 0.910 32 E CB 1.706 31.390 29.700 -0.027 0.000 2.030 32 E HN 0.969 nan 8.360 nan 0.000 0.534 33 G N 0.355 109.139 108.800 -0.027 0.000 2.378 33 G HA2 -0.153 3.771 3.960 -0.060 0.000 0.198 33 G HA3 -0.153 3.771 3.960 -0.060 0.000 0.198 33 G C -1.222 173.662 174.900 -0.026 0.000 1.223 33 G CA -0.394 44.694 45.100 -0.021 0.000 1.088 33 G HN 0.398 nan 8.290 nan 0.000 0.530 34 N N 1.914 120.602 118.700 -0.021 0.000 2.414 34 N HA 0.387 5.091 4.740 -0.060 0.000 0.268 34 N C 1.530 177.027 175.510 -0.022 0.000 1.286 34 N CA 2.251 55.289 53.050 -0.021 0.000 0.896 34 N CB 0.516 38.990 38.487 -0.022 0.000 1.093 34 N HN 2.086 nan 8.380 nan 0.000 0.480 35 G N 0.981 109.774 108.800 -0.012 0.000 3.078 35 G HA2 -0.337 3.587 3.960 -0.060 0.000 0.227 35 G HA3 -0.337 3.587 3.960 -0.060 0.000 0.227 35 G C 0.206 175.071 174.900 -0.058 0.000 1.306 35 G CA 0.807 45.911 45.100 0.006 0.000 0.841 35 G HN 0.520 nan 8.290 nan 0.000 0.530 36 V N 0.787 120.631 119.914 -0.117 0.000 3.234 36 V HA 0.820 4.904 4.120 -0.060 0.000 0.317 36 V C 0.450 176.421 176.094 -0.206 0.000 1.081 36 V CA 0.190 62.332 62.300 -0.263 0.000 1.037 36 V CB 1.628 33.251 31.823 -0.333 0.000 1.148 36 V HN 1.659 nan 8.190 nan 0.000 0.453 37 S N 0.203 115.741 115.700 -0.270 0.000 2.626 37 S HA 0.656 5.090 4.470 -0.060 0.000 0.275 37 S C -1.079 173.395 174.600 -0.209 0.000 1.175 37 S CA -0.539 57.549 58.200 -0.186 0.000 0.982 37 S CB 1.158 64.259 63.200 -0.164 0.000 1.093 37 S HN 1.719 nan 8.310 nan 0.000 0.472 38 V N 0.637 120.482 119.914 -0.114 0.000 2.680 38 V HA 1.022 5.106 4.120 -0.060 0.000 0.309 38 V C -0.381 175.736 176.094 0.038 0.000 1.052 38 V CA -0.139 62.122 62.300 -0.065 0.000 0.908 38 V CB 1.317 33.132 31.823 -0.013 0.000 1.001 38 V HN 1.450 nan 8.190 nan 0.000 0.431 39 S N 4.404 120.132 115.700 0.046 0.000 2.697 39 S HA 0.871 5.305 4.470 -0.060 0.000 0.289 39 S C -0.946 173.835 174.600 0.302 0.000 1.149 39 S CA -0.673 57.615 58.200 0.147 0.000 0.850 39 S CB 2.183 65.383 63.200 -0.001 0.000 1.151 39 S HN 1.748 nan 8.310 nan 0.000 0.491 40 W N 0.249 121.656 121.300 0.178 0.000 3.038 40 W HA 0.839 5.446 4.660 -0.088 0.000 0.347 40 W C -1.128 175.458 176.519 0.112 0.000 1.219 40 W CA -0.984 56.373 57.345 0.021 0.000 1.142 40 W CB 1.205 30.446 29.460 -0.366 0.000 1.484 40 W HN 1.225 nan 8.180 nan 0.000 0.586 41 R N 0.211 120.685 120.500 -0.043 0.000 2.712 41 R HA 0.467 4.771 4.340 -0.060 0.000 0.272 41 R C -3.174 173.101 176.300 -0.042 0.000 1.032 41 R CA -1.654 54.200 56.100 -0.409 0.000 0.874 41 R CB 1.523 31.383 30.300 -0.734 0.000 1.256 41 R HN 0.012 nan 8.270 nan 0.000 0.468 42 P HA -0.031 nan 4.420 nan 0.000 0.264 42 P C -0.271 176.976 177.300 -0.087 0.000 1.193 42 P CA 0.142 63.248 63.100 0.009 0.000 0.763 42 P CB 0.998 32.689 31.700 -0.014 0.000 0.810 43 S N 2.579 118.261 115.700 -0.030 0.000 2.572 43 S HA 0.091 4.525 4.470 -0.060 0.000 0.279 43 S C 1.185 175.814 174.600 0.048 0.000 1.341 43 S CA -0.412 57.841 58.200 0.090 0.000 1.043 43 S CB 0.112 63.564 63.200 0.421 0.000 0.887 43 S HN 0.320 nan 8.310 nan 0.000 0.516 44 V N 1.520 121.488 119.914 0.089 0.000 3.647 44 V HA 0.329 4.413 4.120 -0.060 0.000 0.279 44 V C 1.524 177.655 176.094 0.063 0.000 1.314 44 V CA 0.422 62.753 62.300 0.053 0.000 1.125 44 V CB -0.498 31.350 31.823 0.042 0.000 0.907 44 V HN 0.747 nan 8.190 nan 0.000 0.434 45 E N 1.457 121.711 120.200 0.090 0.000 2.230 45 E HA 0.210 4.524 4.350 -0.060 0.000 0.192 45 E C 0.408 176.933 176.600 -0.124 0.000 0.987 45 E CA 0.795 57.136 56.400 -0.099 0.000 0.841 45 E CB 0.307 29.752 29.700 -0.424 0.000 0.783 45 E HN 0.851 nan 8.360 nan 0.000 0.481 46 F N -3.175 116.605 119.950 -0.282 0.000 2.773 46 F HA 0.397 4.905 4.527 -0.031 0.000 0.314 46 F C -2.591 173.184 175.800 -0.041 0.000 1.160 46 F CA -2.413 55.489 58.000 -0.163 0.000 0.920 46 F CB 0.452 39.351 39.000 -0.169 0.000 1.323 46 F HN -0.329 nan 8.300 nan 0.000 0.457 47 P HA 0.022 nan 4.420 nan 0.000 0.216 47 P C 1.014 177.910 177.300 -0.674 0.000 1.154 47 P CA 2.487 65.349 63.100 -0.397 0.000 0.865 47 P CB -0.168 31.405 31.700 -0.212 0.000 0.789 48 G N -0.963 106.939 108.800 -1.497 0.000 2.481 48 G HA2 0.079 4.003 3.960 -0.060 0.000 0.251 48 G HA3 0.079 4.003 3.960 -0.060 0.000 0.251 48 G C 0.146 174.748 174.900 -0.497 0.000 1.492 48 G CA -0.213 44.291 45.100 -0.994 0.000 1.060 48 G HN 0.112 nan 8.290 nan 0.000 0.553 49 N N -1.413 117.258 118.700 -0.049 0.000 2.402 49 N HA 0.509 5.213 4.740 -0.060 0.000 0.294 49 N C -1.289 174.283 175.510 0.102 0.000 1.203 49 N CA -0.555 52.506 53.050 0.018 0.000 0.838 49 N CB 2.171 40.571 38.487 -0.145 0.000 1.306 49 N HN 0.339 nan 8.380 nan 0.000 0.510 50 L N 0.878 122.032 121.223 -0.114 0.000 2.329 50 L HA 0.522 4.826 4.340 -0.060 0.000 0.279 50 L C -1.603 175.224 176.870 -0.072 0.000 1.014 50 L CA -0.483 54.235 54.840 -0.203 0.000 0.814 50 L CB 0.694 42.402 42.059 -0.585 0.000 1.257 50 L HN 0.403 nan 8.230 nan 0.000 0.424 51 Y N 4.056 124.487 120.300 0.219 0.000 2.377 51 Y HA 0.638 5.157 4.550 -0.053 0.000 0.339 51 Y C -0.073 175.886 175.900 0.099 0.000 1.011 51 Y CA -0.505 57.727 58.100 0.220 0.000 1.093 51 Y CB 1.675 40.220 38.460 0.142 0.000 1.201 51 Y HN 0.533 nan 8.280 nan 0.000 0.455 52 R N 1.866 122.380 120.500 0.024 0.000 2.451 52 R HA 0.627 4.931 4.340 -0.060 0.000 0.307 52 R C -0.897 175.155 176.300 -0.414 0.000 0.965 52 R CA -0.602 55.239 56.100 -0.432 0.000 0.865 52 R CB 1.098 30.878 30.300 -0.868 0.000 1.174 52 R HN 0.931 nan 8.270 nan 0.000 0.455 53 G N 2.572 111.092 108.800 -0.466 0.000 2.379 53 G HA2 0.346 4.270 3.960 -0.060 0.000 0.327 53 G HA3 0.346 4.270 3.960 -0.060 0.000 0.327 53 G C -1.202 173.483 174.900 -0.359 0.000 1.145 53 G CA -0.397 44.480 45.100 -0.371 0.000 0.905 53 G HN 0.641 nan 8.290 nan 0.000 0.466 54 E N 0.864 120.812 120.200 -0.419 0.000 2.272 54 E HA 0.683 4.997 4.350 -0.060 0.000 0.269 54 E C -0.427 175.973 176.600 -0.333 0.000 0.877 54 E CA -0.959 55.270 56.400 -0.287 0.000 0.755 54 E CB 2.045 31.599 29.700 -0.243 0.000 1.192 54 E HN 0.890 nan 8.360 nan 0.000 0.422 55 G N 3.634 112.356 108.800 -0.130 0.000 2.405 55 G HA2 0.257 4.181 3.960 -0.060 0.000 0.312 55 G HA3 0.257 4.181 3.960 -0.060 0.000 0.312 55 G C -1.074 173.897 174.900 0.118 0.000 1.579 55 G CA -0.877 44.189 45.100 -0.057 0.000 0.933 55 G HN 0.558 nan 8.290 nan 0.000 0.628 56 I N 1.854 122.466 120.570 0.070 0.000 2.505 56 I HA 0.203 4.337 4.170 -0.060 0.000 0.287 56 I C 0.785 176.986 176.117 0.139 0.000 1.104 56 I CA -0.201 61.123 61.300 0.041 0.000 1.387 56 I CB 1.336 39.291 38.000 -0.074 0.000 1.404 56 I HN 0.278 nan 8.210 nan 0.000 0.528 57 V N 8.422 128.405 119.914 0.115 0.000 2.439 57 V HA 0.233 4.317 4.120 -0.060 0.000 0.282 57 V C -0.460 175.711 176.094 0.129 0.000 1.039 57 V CA -0.347 62.056 62.300 0.172 0.000 0.913 57 V CB 0.975 32.853 31.823 0.093 0.000 0.983 57 V HN 0.522 nan 8.190 nan 0.000 0.460 58 Y N 6.321 126.631 120.300 0.017 0.000 2.667 58 Y HA 0.620 5.133 4.550 -0.061 0.000 0.340 58 Y C 1.043 176.967 175.900 0.040 0.000 1.303 58 Y CA 0.314 58.416 58.100 0.003 0.000 1.769 58 Y CB 0.399 38.845 38.460 -0.024 0.000 1.804 58 Y HN 0.869 nan 8.280 nan 0.000 0.451 59 G N -0.073 108.817 108.800 0.150 0.000 2.677 59 G HA2 0.348 4.272 3.960 -0.060 0.000 0.291 59 G HA3 0.348 4.272 3.960 -0.060 0.000 0.291 59 G C -0.767 174.215 174.900 0.136 0.000 1.435 59 G CA -1.043 44.197 45.100 0.233 0.000 0.826 59 G HN 0.177 nan 8.290 nan 0.000 0.491 60 T N -0.669 113.985 114.554 0.167 0.000 2.932 60 T HA 0.169 4.483 4.350 -0.060 0.000 0.312 60 T C 1.676 176.425 174.700 0.082 0.000 1.071 60 T CA 0.163 62.321 62.100 0.097 0.000 1.128 60 T CB 1.095 70.018 68.868 0.091 0.000 0.984 60 T HN 1.051 nan 8.240 nan 0.000 0.549 61 L N 1.577 122.838 121.223 0.063 0.000 2.129 61 L HA -0.031 4.273 4.340 -0.060 0.000 0.212 61 L C 2.324 179.261 176.870 0.112 0.000 1.087 61 L CA 1.873 56.759 54.840 0.076 0.000 0.757 61 L CB -0.704 41.382 42.059 0.046 0.000 0.896 61 L HN 0.883 nan 8.230 nan 0.000 0.434 62 E N -1.131 119.119 120.200 0.084 0.000 2.447 62 E HA -0.079 4.235 4.350 -0.060 0.000 0.195 62 E C 1.861 178.507 176.600 0.077 0.000 1.028 62 E CA 0.348 56.818 56.400 0.116 0.000 0.876 62 E CB 0.164 29.901 29.700 0.062 0.000 0.885 62 E HN 0.593 nan 8.360 nan 0.000 0.500 63 E N 0.229 120.438 120.200 0.015 0.000 2.046 63 E HA -0.151 4.163 4.350 -0.060 0.000 0.190 63 E C 2.308 178.920 176.600 0.020 0.000 0.982 63 E CA 1.381 57.740 56.400 -0.068 0.000 0.800 63 E CB 0.104 29.776 29.700 -0.046 0.000 0.756 63 E HN 0.208 nan 8.360 nan 0.000 0.449 64 V N -0.171 119.787 119.914 0.074 0.000 2.515 64 V HA -0.171 3.913 4.120 -0.060 0.000 0.250 64 V C 1.901 178.057 176.094 0.103 0.000 1.058 64 V CA 1.463 63.794 62.300 0.052 0.000 1.064 64 V CB -0.792 31.073 31.823 0.069 0.000 0.675 64 V HN 0.487 nan 8.190 nan 0.000 0.461 65 W N 1.253 122.555 121.300 0.003 0.000 2.407 65 W HA -0.114 4.508 4.660 -0.062 0.000 0.305 65 W C 1.984 178.520 176.519 0.029 0.000 1.196 65 W CA 1.622 58.983 57.345 0.026 0.000 1.311 65 W CB -0.264 29.212 29.460 0.026 0.000 1.135 65 W HN 0.345 nan 8.180 nan 0.000 0.514 66 D N 0.407 120.797 120.400 -0.016 0.000 2.203 66 D HA -0.192 4.412 4.640 -0.060 0.000 0.199 66 D C 2.221 178.456 176.300 -0.109 0.000 0.997 66 D CA 1.643 55.574 54.000 -0.116 0.000 0.863 66 D CB -0.632 40.120 40.800 -0.079 0.000 0.928 66 D HN 0.077 nan 8.370 nan 0.000 0.458 67 C N -0.435 118.835 119.300 -0.050 0.000 2.453 67 C HA -0.057 4.367 4.460 -0.060 0.000 0.277 67 C C 2.725 177.834 174.990 0.198 0.000 1.262 67 C CA 0.974 60.039 59.018 0.079 0.000 1.718 67 C CB -0.769 26.838 27.740 -0.223 0.000 2.031 67 C HN 0.355 nan 8.230 nan 0.000 0.480 68 V N -0.694 119.198 119.914 -0.038 0.000 3.565 68 V HA 0.130 4.214 4.120 -0.060 0.000 0.260 68 V C 0.982 176.828 176.094 -0.413 0.000 1.231 68 V CA 0.234 62.514 62.300 -0.035 0.000 1.100 68 V CB -0.679 31.198 31.823 0.091 0.000 0.807 68 V HN 0.527 nan 8.190 nan 0.000 0.454 69 K N 2.651 122.541 120.400 -0.850 0.000 2.550 69 K HA 0.092 4.376 4.320 -0.060 0.000 0.280 69 K C -2.231 174.086 176.600 -0.471 0.000 0.987 69 K CA -0.601 55.045 56.287 -1.068 0.000 1.048 69 K CB 0.357 32.140 32.500 -1.195 0.000 0.879 69 K HN 0.322 nan 8.250 nan 0.000 0.491 74 G N 0.132 108.962 108.800 0.050 0.000 2.785 74 G HA2 -0.120 3.804 3.960 -0.060 0.000 0.218 74 G HA3 -0.120 3.804 3.960 -0.060 0.000 0.218 74 G C 0.706 175.605 174.900 -0.002 0.000 1.251 74 G CA 0.150 45.255 45.100 0.007 0.000 1.129 74 G HN 0.801 nan 8.290 nan 0.000 0.573 75 L N -0.074 121.134 121.223 -0.026 0.000 2.609 75 L HA 0.336 4.640 4.340 -0.060 0.000 0.230 75 L C 2.711 179.555 176.870 -0.044 0.000 1.064 75 L CA 0.634 55.514 54.840 0.068 0.000 0.873 75 L CB -0.105 42.088 42.059 0.223 0.000 1.139 75 L HN 0.487 nan 8.230 nan 0.000 0.490 76 R N 0.678 121.022 120.500 -0.259 0.000 2.127 76 R HA -0.141 4.163 4.340 -0.060 0.000 0.238 76 R C 2.142 178.034 176.300 -0.679 0.000 1.134 76 R CA 1.276 56.985 56.100 -0.652 0.000 0.975 76 R CB -0.261 29.649 30.300 -0.649 0.000 0.865 76 R HN 0.091 nan 8.270 nan 0.000 0.447 77 V N 1.052 120.750 119.914 -0.360 0.000 2.380 77 V HA -0.319 3.765 4.120 -0.060 0.000 0.251 77 V C 2.237 178.208 176.094 -0.206 0.000 1.063 77 V CA 2.125 64.298 62.300 -0.211 0.000 1.055 77 V CB -0.541 31.238 31.823 -0.072 0.000 0.657 77 V HN 0.315 nan 8.190 nan 0.000 0.455 78 K N 0.639 120.932 120.400 -0.180 0.000 1.963 78 K HA -0.162 4.122 4.320 -0.060 0.000 0.216 78 K C 2.046 178.601 176.600 -0.075 0.000 1.045 78 K CA 2.375 58.622 56.287 -0.066 0.000 0.954 78 K CB -0.667 31.868 32.500 0.058 0.000 0.732 78 K HN 0.670 nan 8.250 nan 0.000 0.442 79 W N 0.234 121.495 121.300 -0.065 0.000 2.658 79 W HA 0.150 4.773 4.660 -0.061 0.000 0.263 79 W C -0.195 176.284 176.519 -0.067 0.000 1.274 79 W CA -0.080 57.217 57.345 -0.080 0.000 1.343 79 W CB -0.709 28.679 29.460 -0.121 0.000 1.106 79 W HN 0.098 nan 8.180 nan 0.000 0.615 80 D N 2.804 122.816 120.400 -0.646 0.000 2.365 80 D HA 0.003 4.606 4.640 -0.060 0.000 0.237 80 D C 1.518 177.722 176.300 -0.161 0.000 1.190 80 D CA 0.048 53.759 54.000 -0.481 0.000 0.867 80 D CB 0.974 41.236 40.800 -0.896 0.000 1.050 80 D HN 0.332 nan 8.370 nan 0.000 0.491 81 E N 2.458 122.659 120.200 0.001 0.000 2.273 81 E HA -0.265 4.049 4.350 -0.060 0.000 0.198 81 E C 0.627 177.254 176.600 0.044 0.000 1.002 81 E CA 0.861 57.281 56.400 0.033 0.000 0.828 81 E CB -0.095 29.648 29.700 0.072 0.000 0.747 81 E HN 0.202 nan 8.360 nan 0.000 0.491 82 N N 0.479 119.210 118.700 0.052 0.000 2.276 82 N HA 0.120 4.824 4.740 -0.060 0.000 0.212 82 N C -1.347 174.191 175.510 0.046 0.000 1.127 82 N CA 0.118 53.221 53.050 0.088 0.000 0.834 82 N CB 1.213 39.784 38.487 0.141 0.000 1.014 82 N HN -0.013 nan 8.380 nan 0.000 0.491 83 V N 0.229 120.135 119.914 -0.015 0.000 2.612 83 V HA 0.229 4.313 4.120 -0.060 0.000 0.301 83 V C 0.764 176.848 176.094 -0.017 0.000 1.059 83 V CA -0.455 61.831 62.300 -0.024 0.000 0.886 83 V CB 1.900 33.647 31.823 -0.126 0.000 1.007 83 V HN 0.208 nan 8.190 nan 0.000 0.426 84 T N 0.268 114.844 114.554 0.037 0.000 2.999 84 T HA 0.336 4.650 4.350 -0.060 0.000 0.247 84 T C 0.753 175.477 174.700 0.040 0.000 1.012 84 T CA 0.541 62.666 62.100 0.041 0.000 1.048 84 T CB 0.849 69.767 68.868 0.083 0.000 1.020 84 T HN 0.930 nan 8.240 nan 0.000 0.478 85 G N 0.761 109.590 108.800 0.048 0.000 2.723 85 G HA2 0.585 4.509 3.960 -0.060 0.000 0.295 85 G HA3 0.585 4.509 3.960 -0.060 0.000 0.295 85 G C -2.011 172.944 174.900 0.092 0.000 1.464 85 G CA -0.628 44.492 45.100 0.034 0.000 1.012 85 G HN 0.220 nan 8.290 nan 0.000 0.522 86 F N 1.690 121.597 119.950 -0.072 0.000 2.477 86 F HA 0.610 5.100 4.527 -0.062 0.000 0.335 86 F C -0.252 175.509 175.800 -0.065 0.000 1.130 86 F CA -0.765 57.193 58.000 -0.070 0.000 0.948 86 F CB 2.021 40.977 39.000 -0.073 0.000 1.154 86 F HN 0.411 nan 8.300 nan 0.000 0.439 87 E N 6.201 126.103 120.200 -0.497 0.000 2.234 87 E HA 0.421 4.735 4.350 -0.060 0.000 0.266 87 E C -1.054 175.237 176.600 -0.514 0.000 0.877 87 E CA -0.818 55.363 56.400 -0.365 0.000 0.758 87 E CB 2.273 31.824 29.700 -0.249 0.000 1.170 87 E HN 0.373 nan 8.360 nan 0.000 0.415 88 I N 4.658 125.033 120.570 -0.324 0.000 2.301 88 I HA 0.133 4.266 4.170 -0.060 0.000 0.292 88 I C 0.890 176.899 176.117 -0.180 0.000 1.046 88 I CA 0.299 61.452 61.300 -0.246 0.000 1.282 88 I CB 0.417 38.355 38.000 -0.103 0.000 1.409 88 I HN 0.692 nan 8.210 nan 0.000 0.484 89 I N 4.329 124.779 120.570 -0.200 0.000 2.405 89 I HA -0.049 4.085 4.170 -0.060 0.000 0.236 89 I C 1.145 177.188 176.117 -0.123 0.000 1.071 89 I CA 0.761 61.935 61.300 -0.209 0.000 1.398 89 I CB 0.151 37.940 38.000 -0.353 0.000 1.162 89 I HN 0.546 nan 8.210 nan 0.000 0.432 90 Q N 0.966 120.729 119.800 -0.061 0.000 2.401 90 Q HA 0.246 4.550 4.340 -0.060 0.000 0.260 90 Q C -0.918 175.122 176.000 0.066 0.000 1.034 90 Q CA -0.216 55.623 55.803 0.060 0.000 0.737 90 Q CB 1.464 30.343 28.738 0.236 0.000 1.227 90 Q HN 0.088 nan 8.270 nan 0.000 0.488 91 S N 4.965 120.694 115.700 0.048 0.000 3.065 91 S HA 0.187 4.621 4.470 -0.060 0.000 0.311 91 S C 1.149 175.793 174.600 0.073 0.000 1.204 91 S CA -0.156 58.074 58.200 0.050 0.000 1.040 91 S CB -0.189 63.033 63.200 0.037 0.000 1.436 91 S HN 0.676 nan 8.310 nan 0.000 0.532 92 I N 2.557 123.178 120.570 0.085 0.000 2.094 92 I HA -0.061 4.073 4.170 -0.060 0.000 0.234 92 I C 1.364 177.523 176.117 0.070 0.000 1.063 92 I CA 0.787 62.148 61.300 0.103 0.000 1.328 92 I CB -0.298 37.749 38.000 0.079 0.000 1.058 92 I HN 0.393 nan 8.210 nan 0.000 0.400 93 T N -0.727 113.854 114.554 0.043 0.000 2.922 93 T HA 0.077 4.391 4.350 -0.060 0.000 0.281 93 T C 0.585 175.307 174.700 0.037 0.000 1.005 93 T CA -0.543 61.576 62.100 0.032 0.000 0.982 93 T CB 1.597 70.472 68.868 0.011 0.000 1.158 93 T HN 0.113 nan 8.240 nan 0.000 0.566 94 D N 0.459 120.877 120.400 0.031 0.000 2.172 94 D HA -0.123 4.481 4.640 -0.060 0.000 0.196 94 D C 1.697 178.025 176.300 0.047 0.000 0.999 94 D CA 1.602 55.623 54.000 0.035 0.000 0.856 94 D CB 0.125 40.939 40.800 0.023 0.000 0.934 94 D HN 0.539 nan 8.370 nan 0.000 0.453 95 T N -1.480 113.098 114.554 0.040 0.000 3.043 95 T HA 0.232 4.546 4.350 -0.060 0.000 0.272 95 T C -0.513 174.221 174.700 0.057 0.000 0.990 95 T CA -0.479 61.653 62.100 0.052 0.000 0.897 95 T CB 0.079 68.961 68.868 0.024 0.000 1.111 95 T HN -0.040 nan 8.240 nan 0.000 0.529 96 L N 2.943 124.192 121.223 0.044 0.000 2.409 96 L HA 0.797 5.101 4.340 -0.060 0.000 0.272 96 L C -0.883 176.012 176.870 0.041 0.000 0.980 96 L CA -0.724 54.137 54.840 0.034 0.000 0.826 96 L CB 1.224 43.284 42.059 0.001 0.000 1.268 96 L HN 0.378 nan 8.230 nan 0.000 0.407 97 C N 2.355 121.683 119.300 0.047 0.000 3.311 97 C HA 0.868 5.292 4.460 -0.060 0.000 0.325 97 C C -1.114 173.896 174.990 0.034 0.000 1.352 97 C CA -0.892 58.153 59.018 0.045 0.000 1.308 97 C CB 1.268 29.035 27.740 0.044 0.000 1.619 97 C HN 0.621 nan 8.230 nan 0.000 0.469 98 V N 3.135 123.062 119.914 0.022 0.000 2.384 98 V HA 0.767 4.850 4.120 -0.060 0.000 0.287 98 V C 0.382 176.415 176.094 -0.101 0.000 1.020 98 V CA 0.248 62.550 62.300 0.004 0.000 0.850 98 V CB 1.337 33.215 31.823 0.093 0.000 0.987 98 V HN 1.228 nan 8.190 nan 0.000 0.436 99 S N 5.008 120.630 115.700 -0.129 0.000 2.568 99 S HA 0.792 5.226 4.470 -0.060 0.000 0.293 99 S C -0.745 173.704 174.600 -0.251 0.000 1.089 99 S CA -0.962 57.061 58.200 -0.294 0.000 0.945 99 S CB 2.272 65.226 63.200 -0.410 0.000 1.077 99 S HN 0.760 nan 8.310 nan 0.000 0.485 100 R N 1.007 121.300 120.500 -0.345 0.000 2.445 100 R HA 0.615 4.919 4.340 -0.060 0.000 0.308 100 R C -1.285 174.887 176.300 -0.214 0.000 0.961 100 R CA -0.234 55.724 56.100 -0.237 0.000 0.862 100 R CB 1.409 31.560 30.300 -0.248 0.000 1.144 100 R HN 0.783 nan 8.270 nan 0.000 0.447 101 T N 2.336 116.871 114.554 -0.032 0.000 2.812 101 T HA 0.333 4.647 4.350 -0.060 0.000 0.282 101 T C -0.958 173.797 174.700 0.092 0.000 0.990 101 T CA -0.603 61.567 62.100 0.116 0.000 0.960 101 T CB 1.720 70.734 68.868 0.242 0.000 0.948 101 T HN 0.498 nan 8.240 nan 0.000 0.438 102 S N 2.690 118.420 115.700 0.050 0.000 2.437 102 S HA 0.644 5.078 4.470 -0.060 0.000 0.305 102 S C 0.497 175.188 174.600 0.151 0.000 1.109 102 S CA -0.951 57.268 58.200 0.032 0.000 1.099 102 S CB 1.126 64.293 63.200 -0.056 0.000 1.004 102 S HN 0.864 nan 8.310 nan 0.000 0.475 103 T N 1.285 115.970 114.554 0.218 0.000 2.943 103 T HA 0.737 5.051 4.350 -0.060 0.000 0.284 103 T C -2.828 171.972 174.700 0.166 0.000 1.015 103 T CA -2.145 60.071 62.100 0.194 0.000 1.042 103 T CB 1.403 70.420 68.868 0.248 0.000 1.055 103 T HN 0.299 nan 8.240 nan 0.000 0.500 104 P HA 0.403 nan 4.420 nan 0.000 0.310 104 P C -0.196 177.110 177.300 0.009 0.000 1.309 104 P CA -0.721 62.415 63.100 0.060 0.000 0.769 104 P CB 0.593 32.323 31.700 0.049 0.000 1.327 105 S N -1.279 114.402 115.700 -0.031 0.000 2.569 105 S HA 0.432 4.866 4.470 -0.060 0.000 0.274 105 S C 0.273 174.847 174.600 -0.044 0.000 1.353 105 S CA 0.474 58.638 58.200 -0.060 0.000 1.023 105 S CB -0.600 62.564 63.200 -0.060 0.000 0.876 105 S HN 0.726 nan 8.310 nan 0.000 0.540 106 A N 1.009 123.772 122.820 -0.095 0.000 2.602 106 A HA 0.812 5.096 4.320 -0.060 0.000 0.290 106 A C -0.052 177.480 177.584 -0.086 0.000 1.114 106 A CA -0.284 51.708 52.037 -0.075 0.000 0.683 106 A CB 0.367 19.227 19.000 -0.233 0.000 1.281 106 A HN 2.070 nan 8.150 nan 0.000 0.416 107 A N 0.607 123.433 122.820 0.009 0.000 2.312 107 A HA 0.049 4.333 4.320 -0.060 0.000 0.286 107 A C 0.858 178.436 177.584 -0.009 0.000 1.425 107 A CA 1.319 53.367 52.037 0.018 0.000 0.748 107 A CB -1.850 17.146 19.000 -0.007 0.000 1.126 107 A HN 2.161 nan 8.150 nan 0.000 0.368 108 M N -1.994 117.607 119.600 0.001 0.000 2.620 108 M HA -0.229 4.215 4.480 -0.060 0.000 0.208 108 M C 0.788 177.074 176.300 -0.022 0.000 0.468 108 M CA 1.760 57.056 55.300 -0.006 0.000 0.603 108 M CB -2.489 30.110 32.600 -0.001 0.000 2.246 108 M HN 1.202 nan 8.290 nan 0.000 0.753 109 K N -2.466 117.914 120.400 -0.034 0.000 3.426 109 K HA -0.235 4.049 4.320 -0.060 0.000 0.315 109 K C 0.919 177.484 176.600 -0.059 0.000 1.293 109 K CA 1.294 57.551 56.287 -0.050 0.000 0.955 109 K CB -1.763 30.712 32.500 -0.043 0.000 1.238 109 K HN 0.517 nan 8.250 nan 0.000 0.441 110 L N 0.353 121.540 121.223 -0.059 0.000 2.217 110 L HA 0.008 4.312 4.340 -0.060 0.000 0.211 110 L C 1.087 177.904 176.870 -0.089 0.000 1.107 110 L CA 0.942 55.746 54.840 -0.060 0.000 0.783 110 L CB -0.021 42.011 42.059 -0.047 0.000 0.919 110 L HN 0.171 nan 8.230 nan 0.000 0.442 111 I N 0.184 120.670 120.570 -0.140 0.000 2.337 111 I HA 0.087 4.221 4.170 -0.060 0.000 0.285 111 I C 0.702 176.726 176.117 -0.154 0.000 1.041 111 I CA -0.346 60.840 61.300 -0.190 0.000 1.199 111 I CB 1.060 38.834 38.000 -0.377 0.000 1.370 111 I HN 0.036 nan 8.210 nan 0.000 0.470 112 S N 6.905 122.534 115.700 -0.119 0.000 2.589 112 S HA 0.386 4.820 4.470 -0.060 0.000 0.265 112 S C -2.423 172.098 174.600 -0.132 0.000 1.342 112 S CA -1.083 57.043 58.200 -0.123 0.000 1.005 112 S CB 0.449 63.581 63.200 -0.114 0.000 0.909 112 S HN 0.246 nan 8.310 nan 0.000 0.555 113 P HA 0.128 nan 4.420 nan 0.000 0.262 113 P C -0.411 176.877 177.300 -0.020 0.000 1.182 113 P CA 0.230 63.260 63.100 -0.117 0.000 0.761 113 P CB 0.278 31.766 31.700 -0.353 0.000 0.795 114 R N 2.543 123.081 120.500 0.063 0.000 2.873 114 R HA 0.580 4.884 4.340 -0.060 0.000 0.264 114 R C -0.354 175.885 176.300 -0.103 0.000 1.026 114 R CA -0.739 55.307 56.100 -0.091 0.000 1.002 114 R CB 1.554 31.672 30.300 -0.304 0.000 1.174 114 R HN 0.494 nan 8.270 nan 0.000 0.488 115 D N 0.358 120.488 120.400 -0.451 0.000 2.732 115 D HA 0.458 5.062 4.640 -0.060 0.000 0.229 115 D C -1.008 174.812 176.300 -0.799 0.000 1.152 115 D CA -0.533 53.175 54.000 -0.486 0.000 0.854 115 D CB 1.218 41.734 40.800 -0.474 0.000 1.590 115 D HN 0.237 nan 8.370 nan 0.000 0.468 116 F N -0.114 119.733 119.950 -0.171 0.000 2.540 116 F HA 0.464 4.951 4.527 -0.067 0.000 0.317 116 F C -0.099 175.619 175.800 -0.137 0.000 1.104 116 F CA -1.113 56.788 58.000 -0.165 0.000 0.913 116 F CB 2.573 41.513 39.000 -0.100 0.000 1.170 116 F HN 0.067 nan 8.300 nan 0.000 0.450 117 V N 3.107 123.050 119.914 0.049 0.000 2.304 117 V HA 0.336 4.420 4.120 -0.060 0.000 0.278 117 V C -0.907 175.242 176.094 0.092 0.000 1.018 117 V CA -0.676 61.642 62.300 0.029 0.000 0.814 117 V CB 0.840 32.667 31.823 0.007 0.000 1.021 117 V HN 0.616 nan 8.190 nan 0.000 0.440 118 D N 3.496 123.935 120.400 0.065 0.000 2.185 118 D HA 0.402 5.006 4.640 -0.060 0.000 0.247 118 D C -0.392 175.935 176.300 0.045 0.000 1.027 118 D CA -0.551 53.492 54.000 0.071 0.000 0.861 118 D CB 3.024 43.870 40.800 0.076 0.000 1.202 118 D HN 0.305 nan 8.370 nan 0.000 0.453 119 L N 2.478 123.721 121.223 0.033 0.000 2.283 119 L HA 0.248 4.551 4.340 -0.060 0.000 0.287 119 L C -0.794 176.098 176.870 0.037 0.000 1.073 119 L CA -0.295 54.559 54.840 0.023 0.000 0.822 119 L CB 0.777 42.831 42.059 -0.009 0.000 1.186 119 L HN 0.127 nan 8.230 nan 0.000 0.436 120 V N 7.545 127.491 119.914 0.053 0.000 2.409 120 V HA 0.488 4.572 4.120 -0.060 0.000 0.291 120 V C -1.239 174.903 176.094 0.080 0.000 1.020 120 V CA -0.674 61.674 62.300 0.080 0.000 0.848 120 V CB 1.643 33.536 31.823 0.117 0.000 0.990 120 V HN 0.677 nan 8.190 nan 0.000 0.430 121 L N 7.948 129.218 121.223 0.078 0.000 2.341 121 L HA 0.661 4.965 4.340 -0.060 0.000 0.278 121 L C -0.910 176.022 176.870 0.103 0.000 1.005 121 L CA -0.306 54.575 54.840 0.068 0.000 0.818 121 L CB 2.026 44.103 42.059 0.030 0.000 1.259 121 L HN 0.522 nan 8.230 nan 0.000 0.418 122 V N 5.812 125.800 119.914 0.122 0.000 2.432 122 V HA 0.437 4.521 4.120 -0.060 0.000 0.275 122 V C 0.066 176.168 176.094 0.013 0.000 1.043 122 V CA -0.479 61.909 62.300 0.146 0.000 0.925 122 V CB 1.523 33.491 31.823 0.241 0.000 0.985 122 V HN 0.743 nan 8.190 nan 0.000 0.466 123 K N 4.569 124.942 120.400 -0.046 0.000 2.464 123 K HA 0.664 4.948 4.320 -0.060 0.000 0.253 123 K C -0.984 175.472 176.600 -0.239 0.000 0.933 123 K CA -0.869 55.321 56.287 -0.163 0.000 0.801 123 K CB 1.991 34.379 32.500 -0.186 0.000 1.271 123 K HN 0.675 nan 8.250 nan 0.000 0.430 124 R N 2.529 122.838 120.500 -0.319 0.000 2.514 124 R HA 0.356 4.660 4.340 -0.060 0.000 0.301 124 R C -0.944 175.155 176.300 -0.334 0.000 0.962 124 R CA -0.722 55.230 56.100 -0.245 0.000 0.882 124 R CB 1.052 31.235 30.300 -0.195 0.000 1.143 124 R HN 0.428 nan 8.270 nan 0.000 0.452 125 Y N 0.485 120.771 120.300 -0.023 0.000 2.545 125 Y HA 0.151 4.664 4.550 -0.061 0.000 0.324 125 Y C 1.616 177.515 175.900 -0.003 0.000 1.220 125 Y CA -0.686 57.421 58.100 0.011 0.000 1.290 125 Y CB 1.017 39.513 38.460 0.060 0.000 1.355 125 Y HN 0.528 nan 8.280 nan 0.000 0.516 126 E N 0.452 120.761 120.200 0.182 0.000 2.208 126 E HA -0.149 4.165 4.350 -0.060 0.000 0.193 126 E C 1.102 177.745 176.600 0.071 0.000 0.988 126 E CA 1.224 57.676 56.400 0.087 0.000 0.828 126 E CB -0.115 29.631 29.700 0.077 0.000 0.763 126 E HN 0.782 nan 8.360 nan 0.000 0.478 127 D N -0.759 119.697 120.400 0.095 0.000 2.347 127 D HA -0.044 4.560 4.640 -0.060 0.000 0.213 127 D C 1.361 177.689 176.300 0.047 0.000 0.985 127 D CA 1.051 55.086 54.000 0.057 0.000 0.879 127 D CB 0.539 41.367 40.800 0.047 0.000 0.919 127 D HN 0.228 nan 8.370 nan 0.000 0.526 128 G N 0.173 109.008 108.800 0.059 0.000 2.316 128 G HA2 -0.233 3.691 3.960 -0.060 0.000 0.203 128 G HA3 -0.233 3.691 3.960 -0.060 0.000 0.203 128 G C 0.471 175.395 174.900 0.039 0.000 0.999 128 G CA 0.066 45.184 45.100 0.029 0.000 0.649 128 G HN 0.368 nan 8.290 nan 0.000 0.489 129 T N 2.093 116.706 114.554 0.099 0.000 2.867 129 T HA 0.346 4.660 4.350 -0.060 0.000 0.290 129 T C 0.597 175.373 174.700 0.126 0.000 1.025 129 T CA 0.897 63.083 62.100 0.144 0.000 1.146 129 T CB 0.417 69.404 68.868 0.198 0.000 1.024 129 T HN 0.422 nan 8.240 nan 0.000 0.519 130 I N 2.888 123.461 120.570 0.005 0.000 2.441 130 I HA 0.516 4.650 4.170 -0.060 0.000 0.295 130 I C 0.371 176.439 176.117 -0.082 0.000 0.994 130 I CA -0.733 60.425 61.300 -0.237 0.000 1.144 130 I CB 1.904 39.459 38.000 -0.742 0.000 1.314 130 I HN 0.640 nan 8.210 nan 0.000 0.445 131 S N 3.493 119.155 115.700 -0.064 0.000 2.599 131 S HA 0.786 5.220 4.470 -0.060 0.000 0.287 131 S C -0.595 174.112 174.600 0.178 0.000 1.105 131 S CA -0.633 57.571 58.200 0.006 0.000 0.899 131 S CB 2.025 65.069 63.200 -0.260 0.000 1.100 131 S HN 0.668 nan 8.310 nan 0.000 0.482 132 S N 1.606 117.421 115.700 0.192 0.000 2.500 132 S HA 0.655 5.089 4.470 -0.060 0.000 0.301 132 S C -1.264 173.390 174.600 0.091 0.000 1.092 132 S CA -0.905 57.431 58.200 0.226 0.000 1.030 132 S CB 0.795 64.144 63.200 0.248 0.000 1.031 132 S HN 0.748 nan 8.310 nan 0.000 0.483 133 N N 1.169 119.930 118.700 0.103 0.000 2.549 133 N HA 0.526 5.230 4.740 -0.060 0.000 0.281 133 N C -1.482 174.088 175.510 0.099 0.000 1.084 133 N CA -0.350 52.753 53.050 0.088 0.000 0.862 133 N CB 2.048 40.570 38.487 0.058 0.000 1.333 133 N HN 0.866 nan 8.380 nan 0.000 0.523 134 A N 1.227 124.118 122.820 0.119 0.000 2.355 134 A HA 0.789 5.073 4.320 -0.060 0.000 0.317 134 A C -0.368 177.273 177.584 0.095 0.000 1.094 134 A CA -0.504 51.593 52.037 0.101 0.000 0.764 134 A CB 1.943 21.006 19.000 0.105 0.000 1.230 134 A HN 0.364 nan 8.150 nan 0.000 0.448 135 T N 1.008 115.596 114.554 0.057 0.000 2.903 135 T HA 0.485 4.799 4.350 -0.060 0.000 0.299 135 T C -0.567 174.137 174.700 0.007 0.000 1.093 135 T CA -0.586 61.532 62.100 0.030 0.000 1.002 135 T CB 0.640 69.497 68.868 -0.018 0.000 1.127 135 T HN 0.887 nan 8.240 nan 0.000 0.488 136 H N 1.778 120.854 119.070 0.010 0.000 2.871 136 H HA 0.574 5.092 4.556 -0.064 0.000 0.355 136 H C -0.780 174.599 175.328 0.084 0.000 1.092 136 H CA -0.270 55.825 56.048 0.078 0.000 1.420 136 H CB 0.451 30.309 29.762 0.161 0.000 1.400 136 H HN 0.325 nan 8.280 nan 0.000 0.604 137 V N 3.034 123.014 119.914 0.109 0.000 2.851 137 V HA 0.167 4.251 4.120 -0.060 0.000 0.307 137 V C -0.782 175.419 176.094 0.178 0.000 1.129 137 V CA -0.817 61.523 62.300 0.067 0.000 0.932 137 V CB 2.188 34.022 31.823 0.018 0.000 1.024 137 V HN 0.977 nan 8.190 nan 0.000 0.426 138 E N 5.107 125.411 120.200 0.173 0.000 2.290 138 E HA 0.305 4.619 4.350 -0.060 0.000 0.277 138 E C -0.976 175.711 176.600 0.145 0.000 1.035 138 E CA -0.094 56.407 56.400 0.168 0.000 0.873 138 E CB 0.481 30.265 29.700 0.140 0.000 1.029 138 E HN 0.588 nan 8.360 nan 0.000 0.419 139 H N 4.581 123.681 119.070 0.050 0.000 2.823 139 H HA 0.194 4.713 4.556 -0.061 0.000 0.332 139 H C -2.200 173.138 175.328 0.015 0.000 0.980 139 H CA -2.528 53.539 56.048 0.032 0.000 1.286 139 H CB 1.648 31.421 29.762 0.019 0.000 1.541 139 H HN 0.284 nan 8.280 nan 0.000 0.521 140 P HA -0.152 nan 4.420 nan 0.000 0.223 140 P C 1.070 178.480 177.300 0.183 0.000 1.140 140 P CA 0.688 63.856 63.100 0.113 0.000 0.783 140 P CB 0.285 31.990 31.700 0.008 0.000 0.759 141 L N -2.523 118.938 121.223 0.395 0.000 2.667 141 L HA 0.258 4.562 4.340 -0.060 0.000 0.232 141 L C -0.055 176.803 176.870 -0.021 0.000 1.138 141 L CA 0.155 55.074 54.840 0.132 0.000 0.921 141 L CB 0.004 42.125 42.059 0.102 0.000 1.180 141 L HN -0.120 nan 8.230 nan 0.000 0.487 142 C N 1.647 120.953 119.300 0.011 0.000 3.452 142 C HA 0.530 4.954 4.460 -0.060 0.000 0.251 142 C C -2.452 172.524 174.990 -0.024 0.000 1.160 142 C CA -1.107 57.873 59.018 -0.064 0.000 1.328 142 C CB -0.377 27.272 27.740 -0.151 0.000 1.819 142 C HN 0.288 nan 8.230 nan 0.000 0.543 143 P HA 0.522 nan 4.420 nan 0.000 0.284 143 P C -2.851 174.427 177.300 -0.036 0.000 1.292 143 P CA -1.635 61.462 63.100 -0.005 0.000 0.800 143 P CB -0.180 31.527 31.700 0.011 0.000 1.188 144 P HA 0.068 nan 4.420 nan 0.000 0.261 144 P C -0.141 177.150 177.300 -0.015 0.000 1.183 144 P CA 0.647 63.726 63.100 -0.036 0.000 0.761 144 P CB 0.130 31.824 31.700 -0.011 0.000 0.785 145 K N 4.804 125.198 120.400 -0.010 0.000 2.118 145 K HA 0.327 4.611 4.320 -0.060 0.000 0.267 145 K C -2.211 174.469 176.600 0.134 0.000 0.991 145 K CA -1.882 54.430 56.287 0.041 0.000 0.916 145 K CB 0.667 33.153 32.500 -0.024 0.000 1.041 145 K HN 0.337 nan 8.250 nan 0.000 0.455 146 P HA -0.010 nan 4.420 nan 0.000 0.267 146 P C 0.548 177.904 177.300 0.093 0.000 1.209 146 P CA 0.490 63.638 63.100 0.081 0.000 0.763 146 P CB 0.388 32.118 31.700 0.050 0.000 0.816 147 G N 1.904 110.703 108.800 -0.002 0.000 2.179 147 G HA2 -0.240 3.684 3.960 -0.060 0.000 0.260 147 G HA3 -0.240 3.684 3.960 -0.060 0.000 0.260 147 G C -0.271 174.409 174.900 -0.366 0.000 0.977 147 G CA -0.371 44.629 45.100 -0.166 0.000 0.641 147 G HN 0.436 nan 8.290 nan 0.000 0.533 148 F N -0.074 119.828 119.950 -0.080 0.000 2.492 148 F HA 0.662 5.152 4.527 -0.062 0.000 0.327 148 F C 0.657 176.377 175.800 -0.133 0.000 1.079 148 F CA -1.132 56.798 58.000 -0.116 0.000 0.967 148 F CB 2.039 40.954 39.000 -0.142 0.000 1.169 148 F HN -0.021 nan 8.300 nan 0.000 0.472 149 V N 2.535 122.448 119.914 -0.001 0.000 2.583 149 V HA 0.294 4.378 4.120 -0.060 0.000 0.287 149 V C 0.107 176.070 176.094 -0.218 0.000 1.051 149 V CA -0.743 61.506 62.300 -0.086 0.000 1.010 149 V CB 1.111 32.875 31.823 -0.099 0.000 0.988 149 V HN 0.561 nan 8.190 nan 0.000 0.478 150 R N 3.878 124.215 120.500 -0.272 0.000 2.291 150 R HA 0.425 4.729 4.340 -0.060 0.000 0.333 150 R C 0.291 176.127 176.300 -0.774 0.000 1.082 150 R CA 0.302 56.091 56.100 -0.518 0.000 0.948 150 R CB 0.112 30.144 30.300 -0.446 0.000 1.009 150 R HN 0.873 nan 8.270 nan 0.000 0.460 151 G N 2.700 110.904 108.800 -0.993 0.000 2.502 151 G HA2 0.516 4.440 3.960 -0.060 0.000 0.305 151 G HA3 0.516 4.440 3.960 -0.060 0.000 0.305 151 G C -1.165 173.252 174.900 -0.806 0.000 1.190 151 G CA -0.588 44.004 45.100 -0.846 0.000 0.933 151 G HN 0.501 nan 8.290 nan 0.000 0.503 152 F N 0.194 120.177 119.950 0.056 0.000 2.539 152 F HA 0.316 4.809 4.527 -0.056 0.000 0.328 152 F C 0.124 175.837 175.800 -0.146 0.000 1.148 152 F CA -1.134 56.797 58.000 -0.115 0.000 0.940 152 F CB 1.807 40.469 39.000 -0.564 0.000 1.194 152 F HN 0.170 nan 8.300 nan 0.000 0.438 153 N N 2.342 121.109 118.700 0.112 0.000 2.497 153 N HA 0.176 4.880 4.740 -0.060 0.000 0.271 153 N C -0.372 175.042 175.510 -0.160 0.000 1.142 153 N CA -0.162 52.845 53.050 -0.071 0.000 0.965 153 N CB 0.653 39.103 38.487 -0.061 0.000 1.077 153 N HN 0.664 nan 8.380 nan 0.000 0.462 154 H N 0.790 119.790 119.070 -0.115 0.000 2.523 154 H HA 0.349 4.917 4.556 0.020 0.000 0.345 154 H C -1.927 173.381 175.328 -0.033 0.000 1.261 154 H CA -1.576 54.343 56.048 -0.215 0.000 1.343 154 H CB 0.210 29.525 29.762 -0.746 0.000 1.650 154 H HN 0.345 nan 8.280 nan 0.000 0.591 155 P HA -0.085 nan 4.420 nan 0.000 0.257 155 P C -0.854 176.789 177.300 0.571 0.000 1.162 155 P CA 0.508 63.825 63.100 0.361 0.000 0.762 155 P CB -0.018 31.891 31.700 0.349 0.000 0.753 156 C N 1.782 121.325 119.300 0.404 0.000 3.320 156 C HA 0.988 5.412 4.460 -0.060 0.000 0.335 156 C C 0.364 175.561 174.990 0.346 0.000 1.430 156 C CA 0.202 59.491 59.018 0.451 0.000 1.271 156 C CB 1.278 29.245 27.740 0.380 0.000 1.609 156 C HN 0.830 nan 8.230 nan 0.000 0.457 157 G N -0.848 108.184 108.800 0.386 0.000 2.288 157 G HA2 0.426 4.350 3.960 -0.060 0.000 0.227 157 G HA3 0.426 4.350 3.960 -0.060 0.000 0.227 157 G C -1.425 173.650 174.900 0.292 0.000 1.339 157 G CA 0.257 45.521 45.100 0.273 0.000 1.057 157 G HN 1.587 nan 8.290 nan 0.000 0.470 158 C N -0.389 119.030 119.300 0.197 0.000 2.547 158 C HA 0.751 5.175 4.460 -0.060 0.000 0.313 158 C C -0.913 174.135 174.990 0.098 0.000 1.191 158 C CA -0.538 58.615 59.018 0.225 0.000 1.474 158 C CB 0.589 28.487 27.740 0.264 0.000 2.081 158 C HN 0.500 nan 8.230 nan 0.000 0.476 159 F N 1.737 121.843 119.950 0.261 0.000 2.385 159 F HA 0.376 4.864 4.527 -0.065 0.000 0.360 159 F C 0.413 176.324 175.800 0.185 0.000 1.122 159 F CA -0.361 57.766 58.000 0.213 0.000 1.090 159 F CB 0.833 39.927 39.000 0.156 0.000 1.150 159 F HN 0.450 nan 8.300 nan 0.000 0.472 160 C N 3.358 122.856 119.300 0.331 0.000 2.223 160 C HA 0.414 4.838 4.460 -0.060 0.000 0.324 160 C C -0.229 174.869 174.990 0.180 0.000 1.196 160 C CA -0.979 58.191 59.018 0.253 0.000 1.628 160 C CB -0.851 27.063 27.740 0.290 0.000 2.229 160 C HN 0.725 nan 8.230 nan 0.000 0.486 161 E N 5.050 125.337 120.200 0.144 0.000 2.165 161 E HA 0.331 4.645 4.350 -0.060 0.000 0.266 161 E C -2.472 174.160 176.600 0.053 0.000 0.889 161 E CA -1.652 54.804 56.400 0.093 0.000 0.756 161 E CB 1.690 31.432 29.700 0.070 0.000 1.131 161 E HN 0.457 nan 8.360 nan 0.000 0.411 162 P HA 0.105 nan 4.420 nan 0.000 0.272 162 P C -0.884 176.417 177.300 0.002 0.000 1.223 162 P CA -0.454 62.656 63.100 0.017 0.000 0.784 162 P CB 0.867 32.576 31.700 0.014 0.000 0.923 163 L N 4.137 125.352 121.223 -0.012 0.000 2.381 163 L HA 0.546 4.850 4.340 -0.060 0.000 0.274 163 L C -2.078 174.776 176.870 -0.026 0.000 0.988 163 L CA -1.890 52.935 54.840 -0.026 0.000 0.824 163 L CB 1.200 43.231 42.059 -0.046 0.000 1.263 163 L HN 0.314 nan 8.230 nan 0.000 0.410 168 T N -0.701 113.824 114.554 -0.047 0.000 3.380 168 T HA 0.379 4.693 4.350 -0.060 0.000 0.250 168 T C 0.319 174.982 174.700 -0.062 0.000 1.082 168 T CA 0.391 62.466 62.100 -0.042 0.000 0.968 168 T CB -0.395 68.449 68.868 -0.039 0.000 1.027 168 T HN 0.097 nan 8.240 nan 0.000 0.575 169 K N 0.141 120.489 120.400 -0.088 0.000 2.349 169 K HA 0.757 5.041 4.320 -0.060 0.000 0.243 169 K C -0.774 175.782 176.600 -0.073 0.000 1.058 169 K CA -0.788 55.421 56.287 -0.130 0.000 0.871 169 K CB 1.926 34.256 32.500 -0.283 0.000 1.337 169 K HN 0.035 nan 8.250 nan 0.000 0.469 170 T N 0.372 114.887 114.554 -0.065 0.000 2.971 170 T HA 0.326 4.640 4.350 -0.060 0.000 0.304 170 T C -1.269 173.436 174.700 0.008 0.000 1.038 170 T CA -0.804 61.293 62.100 -0.004 0.000 1.007 170 T CB 1.205 70.099 68.868 0.043 0.000 1.055 170 T HN 0.495 nan 8.240 nan 0.000 0.451 171 N N 1.899 120.615 118.700 0.026 0.000 2.434 171 N HA 0.538 5.241 4.740 -0.060 0.000 0.272 171 N C -1.216 174.357 175.510 0.106 0.000 1.040 171 N CA -0.617 52.461 53.050 0.045 0.000 0.956 171 N CB 0.547 39.044 38.487 0.016 0.000 1.108 171 N HN 0.440 nan 8.380 nan 0.000 0.481 172 L N 5.106 126.423 121.223 0.156 0.000 2.316 172 L HA 0.547 4.851 4.340 -0.060 0.000 0.280 172 L C -1.529 175.495 176.870 0.256 0.000 1.006 172 L CA -0.699 54.273 54.840 0.220 0.000 0.836 172 L CB 1.296 43.479 42.059 0.207 0.000 1.221 172 L HN 0.287 nan 8.230 nan 0.000 0.418 173 V N 3.596 123.628 119.914 0.198 0.000 2.384 173 V HA 0.715 4.799 4.120 -0.060 0.000 0.287 173 V C 0.139 176.260 176.094 0.047 0.000 1.020 173 V CA -0.258 62.072 62.300 0.050 0.000 0.850 173 V CB 1.583 33.374 31.823 -0.052 0.000 0.987 173 V HN 0.851 nan 8.190 nan 0.000 0.436 174 T N 1.323 115.772 114.554 -0.175 0.000 2.876 174 T HA 0.807 5.121 4.350 -0.060 0.000 0.289 174 T C -1.086 173.287 174.700 -0.545 0.000 1.014 174 T CA -0.521 61.476 62.100 -0.172 0.000 0.986 174 T CB 1.609 70.394 68.868 -0.139 0.000 1.021 174 T HN 0.166 nan 8.240 nan 0.000 0.458 175 F N 2.050 122.096 119.950 0.160 0.000 2.477 175 F HA 0.631 5.124 4.527 -0.058 0.000 0.335 175 F C -0.633 175.392 175.800 0.375 0.000 1.130 175 F CA -1.402 56.713 58.000 0.192 0.000 0.948 175 F CB 1.569 40.749 39.000 0.299 0.000 1.154 175 F HN 0.463 nan 8.300 nan 0.000 0.439 176 F N 2.333 122.415 119.950 0.221 0.000 2.415 176 F HA 0.287 4.775 4.527 -0.066 0.000 0.348 176 F C 0.316 176.238 175.800 0.202 0.000 1.119 176 F CA -1.092 56.987 58.000 0.132 0.000 1.069 176 F CB 0.939 39.956 39.000 0.029 0.000 1.124 176 F HN 0.558 nan 8.300 nan 0.000 0.472 177 H N 1.230 120.438 119.070 0.230 0.000 2.616 177 H HA 0.285 4.787 4.556 -0.090 0.000 0.229 177 H C -0.855 174.495 175.328 0.037 0.000 1.418 177 H CA -0.063 56.099 56.048 0.189 0.000 1.248 177 H CB 0.449 30.363 29.762 0.252 0.000 1.822 177 H HN 0.489 nan 8.280 nan 0.000 0.522 178 T N 0.803 115.395 114.554 0.063 0.000 2.795 178 T HA 0.043 4.357 4.350 -0.060 0.000 0.282 178 T C -0.382 174.340 174.700 0.038 0.000 0.980 178 T CA -0.576 61.513 62.100 -0.017 0.000 1.012 178 T CB 1.385 70.262 68.868 0.014 0.000 0.936 178 T HN 0.398 nan 8.240 nan 0.000 0.457 179 D N 3.104 123.495 120.400 -0.015 0.000 2.467 179 D HA 0.255 4.859 4.640 -0.060 0.000 0.220 179 D C 1.227 177.723 176.300 0.328 0.000 1.103 179 D CA -0.534 53.538 54.000 0.119 0.000 0.886 179 D CB 0.429 41.192 40.800 -0.061 0.000 1.025 179 D HN 0.380 nan 8.370 nan 0.000 0.514 180 L N 2.578 124.047 121.223 0.411 0.000 2.129 180 L HA -0.171 4.133 4.340 -0.060 0.000 0.212 180 L C 1.583 178.531 176.870 0.129 0.000 1.087 180 L CA 1.044 56.056 54.840 0.286 0.000 0.757 180 L CB -0.661 41.539 42.059 0.235 0.000 0.896 180 L HN 0.643 nan 8.230 nan 0.000 0.434 181 S N -1.640 114.160 115.700 0.166 0.000 3.368 181 S HA -0.173 4.261 4.470 -0.060 0.000 0.632 181 S C 0.866 175.449 174.600 -0.027 0.000 2.690 181 S CA 1.208 59.459 58.200 0.085 0.000 3.124 181 S CB -1.486 61.773 63.200 0.098 0.000 0.317 181 S HN 1.238 nan 8.310 nan 0.000 1.617 182 G N 0.480 109.205 108.800 -0.125 0.000 2.596 182 G HA2 -0.276 3.648 3.960 -0.060 0.000 0.295 182 G HA3 -0.276 3.648 3.960 -0.060 0.000 0.295 182 G C -0.115 174.528 174.900 -0.429 0.000 1.240 182 G CA 0.912 45.898 45.100 -0.191 0.000 0.985 182 G HN 1.815 nan 8.290 nan 0.000 0.555 183 Y N -0.057 120.261 120.300 0.029 0.000 2.584 183 Y HA 0.635 5.154 4.550 -0.052 0.000 0.358 183 Y C 0.365 176.279 175.900 0.024 0.000 1.028 183 Y CA -0.467 57.651 58.100 0.030 0.000 1.148 183 Y CB 0.784 39.254 38.460 0.017 0.000 1.126 183 Y HN 0.434 nan 8.280 nan 0.000 0.658 184 L N 3.188 124.478 121.223 0.112 0.000 2.341 184 L HA 0.625 4.929 4.340 -0.060 0.000 0.278 184 L C -2.145 174.773 176.870 0.080 0.000 1.005 184 L CA -2.061 52.830 54.840 0.083 0.000 0.818 184 L CB 1.722 43.817 42.059 0.059 0.000 1.259 184 L HN 0.238 nan 8.230 nan 0.000 0.418 185 P HA 0.064 nan 4.420 nan 0.000 0.269 185 P C 0.166 177.503 177.300 0.061 0.000 1.217 185 P CA -0.458 62.676 63.100 0.056 0.000 0.783 185 P CB 0.713 32.438 31.700 0.041 0.000 0.898 186 Q N 1.716 121.550 119.800 0.056 0.000 1.990 186 Q HA -0.144 4.160 4.340 -0.060 0.000 0.200 186 Q C 1.718 177.755 176.000 0.062 0.000 0.980 186 Q CA 2.003 57.844 55.803 0.062 0.000 0.832 186 Q CB -0.969 27.792 28.738 0.038 0.000 0.897 186 Q HN 0.616 nan 8.270 nan 0.000 0.427 187 N N 0.378 119.103 118.700 0.041 0.000 2.192 187 N HA -0.141 4.563 4.740 -0.060 0.000 0.188 187 N C 1.721 177.260 175.510 0.048 0.000 1.013 187 N CA 1.576 54.648 53.050 0.037 0.000 0.863 187 N CB -1.022 37.480 38.487 0.026 0.000 0.990 187 N HN 0.026 nan 8.380 nan 0.000 0.430 188 V N 0.711 120.651 119.914 0.044 0.000 2.220 188 V HA -0.242 3.842 4.120 -0.060 0.000 0.246 188 V C 2.566 178.693 176.094 0.056 0.000 1.049 188 V CA 1.814 64.135 62.300 0.035 0.000 1.003 188 V CB -0.666 31.163 31.823 0.010 0.000 0.634 188 V HN 0.251 nan 8.190 nan 0.000 0.444 189 V N 0.216 120.179 119.914 0.081 0.000 2.287 189 V HA -0.294 3.790 4.120 -0.060 0.000 0.248 189 V C 2.235 178.478 176.094 0.248 0.000 1.053 189 V CA 2.332 64.726 62.300 0.158 0.000 1.027 189 V CB -0.850 31.136 31.823 0.272 0.000 0.646 189 V HN 0.562 nan 8.190 nan 0.000 0.447 190 D N 0.056 120.571 120.400 0.191 0.000 2.221 190 D HA -0.106 4.497 4.640 -0.060 0.000 0.204 190 D C 2.376 178.745 176.300 0.116 0.000 0.982 190 D CA 1.572 55.668 54.000 0.159 0.000 0.857 190 D CB -0.138 40.685 40.800 0.040 0.000 0.934 190 D HN 0.469 nan 8.370 nan 0.000 0.475 191 S N -0.283 115.473 115.700 0.093 0.000 2.406 191 S HA -0.031 4.403 4.470 -0.060 0.000 0.224 191 S C 1.637 176.267 174.600 0.051 0.000 1.030 191 S CA -0.040 58.199 58.200 0.065 0.000 0.958 191 S CB -0.235 63.001 63.200 0.060 0.000 0.811 191 S HN 0.275 nan 8.310 nan 0.000 0.489 192 F N 2.356 122.235 119.950 -0.117 0.000 2.051 192 F HA -0.075 4.412 4.527 -0.066 0.000 0.296 192 F C 1.739 177.395 175.800 -0.239 0.000 1.122 192 F CA 1.250 59.114 58.000 -0.227 0.000 1.201 192 F CB -0.620 38.142 39.000 -0.397 0.000 0.978 192 F HN 0.078 nan 8.300 nan 0.000 0.472 193 F N 0.828 120.630 119.950 -0.247 0.000 2.065 193 F HA -0.146 4.351 4.527 -0.049 0.000 0.298 193 F C -0.263 175.201 175.800 -0.560 0.000 1.112 193 F CA 1.784 59.448 58.000 -0.561 0.000 1.212 193 F CB -2.621 35.864 39.000 -0.859 0.000 0.975 193 F HN 0.038 nan 8.300 nan 0.000 0.476 194 P HA -0.223 nan 4.420 nan 0.000 0.216 194 P C 1.580 178.830 177.300 -0.083 0.000 1.167 194 P CA 2.087 65.147 63.100 -0.065 0.000 0.914 194 P CB -0.180 31.545 31.700 0.042 0.000 0.793 195 R N -0.811 119.616 120.500 -0.121 0.000 2.120 195 R HA -0.071 4.233 4.340 -0.060 0.000 0.234 195 R C 2.536 178.747 176.300 -0.149 0.000 1.123 195 R CA 1.447 57.480 56.100 -0.111 0.000 0.975 195 R CB -1.141 29.094 30.300 -0.108 0.000 0.866 195 R HN 0.224 nan 8.270 nan 0.000 0.446 196 S N 0.815 116.317 115.700 -0.330 0.000 2.368 196 S HA -0.154 4.280 4.470 -0.060 0.000 0.224 196 S C 1.868 176.524 174.600 0.094 0.000 1.029 196 S CA 1.184 59.209 58.200 -0.292 0.000 0.988 196 S CB 0.007 62.780 63.200 -0.711 0.000 0.838 196 S HN 0.159 nan 8.310 nan 0.000 0.462 197 M N 1.618 121.251 119.600 0.056 0.000 2.099 197 M HA -0.067 4.377 4.480 -0.060 0.000 0.262 197 M C 2.206 178.638 176.300 0.220 0.000 1.067 197 M CA 2.305 57.633 55.300 0.047 0.000 1.124 197 M CB -0.863 31.640 32.600 -0.161 0.000 1.353 197 M HN 0.501 nan 8.290 nan 0.000 0.410 198 T N -2.110 112.505 114.554 0.102 0.000 2.833 198 T HA -0.130 4.184 4.350 -0.060 0.000 0.269 198 T C 1.996 176.795 174.700 0.164 0.000 1.054 198 T CA 1.486 63.646 62.100 0.100 0.000 1.135 198 T CB -0.468 68.417 68.868 0.028 0.000 0.869 198 T HN 0.423 nan 8.240 nan 0.000 0.466 199 R N -0.405 120.191 120.500 0.160 0.000 2.090 199 R HA 0.205 4.509 4.340 -0.060 0.000 0.228 199 R C 2.082 178.536 176.300 0.256 0.000 1.110 199 R CA 1.127 57.325 56.100 0.164 0.000 0.973 199 R CB -0.569 29.800 30.300 0.115 0.000 0.869 199 R HN 0.493 nan 8.270 nan 0.000 0.440 200 F N -0.095 119.974 119.950 0.198 0.000 2.095 200 F HA -0.270 4.225 4.527 -0.054 0.000 0.298 200 F C 1.464 177.388 175.800 0.207 0.000 1.104 200 F CA 1.557 59.714 58.000 0.261 0.000 1.232 200 F CB -0.254 38.926 39.000 0.299 0.000 0.987 200 F HN -0.028 nan 8.300 nan 0.000 0.475 201 Y N 0.279 120.666 120.300 0.145 0.000 2.220 201 Y HA -0.040 4.473 4.550 -0.062 0.000 0.291 201 Y C 2.632 178.489 175.900 -0.072 0.000 1.129 201 Y CA 1.212 59.300 58.100 -0.020 0.000 1.161 201 Y CB -1.280 37.217 38.460 0.062 0.000 0.997 201 Y HN 0.173 nan 8.280 nan 0.000 0.522 202 A N 0.609 123.518 122.820 0.147 0.000 1.892 202 A HA -0.279 4.005 4.320 -0.060 0.000 0.218 202 A C 2.107 179.687 177.584 -0.006 0.000 1.188 202 A CA 2.284 54.355 52.037 0.057 0.000 0.631 202 A CB -0.826 18.213 19.000 0.064 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.447 203 N N -0.011 118.699 118.700 0.016 0.000 2.058 203 N HA -0.112 4.592 4.740 -0.060 0.000 0.191 203 N C 1.738 177.130 175.510 -0.197 0.000 1.037 203 N CA 1.213 54.284 53.050 0.035 0.000 0.848 203 N CB -0.630 38.011 38.487 0.257 0.000 1.021 203 N HN 0.402 nan 8.380 nan 0.000 0.422 204 L N 1.587 122.511 121.223 -0.499 0.000 2.051 204 L HA -0.264 4.039 4.340 -0.060 0.000 0.214 204 L C 1.837 178.347 176.870 -0.601 0.000 1.076 204 L CA 1.832 56.049 54.840 -1.039 0.000 0.758 204 L CB -0.633 40.782 42.059 -1.075 0.000 0.890 204 L HN 0.301 nan 8.230 nan 0.000 0.433 205 Q N -0.449 119.164 119.800 -0.311 0.000 2.050 205 Q HA -0.267 4.037 4.340 -0.060 0.000 0.202 205 Q C 2.237 178.130 176.000 -0.179 0.000 0.980 205 Q CA 2.141 57.841 55.803 -0.171 0.000 0.840 205 Q CB -0.180 28.513 28.738 -0.076 0.000 0.898 205 Q HN 0.429 nan 8.270 nan 0.000 0.424 206 K N 0.408 120.703 120.400 -0.176 0.000 2.074 206 K HA -0.218 4.066 4.320 -0.060 0.000 0.209 206 K C 1.958 178.412 176.600 -0.242 0.000 1.048 206 K CA 1.404 57.595 56.287 -0.160 0.000 0.926 206 K CB -0.181 32.257 32.500 -0.104 0.000 0.713 206 K HN 0.202 nan 8.250 nan 0.000 0.444 207 A N 0.790 123.397 122.820 -0.356 0.000 1.898 207 A HA -0.084 4.200 4.320 -0.060 0.000 0.216 207 A C 2.289 179.543 177.584 -0.550 0.000 1.181 207 A CA 1.492 53.240 52.037 -0.482 0.000 0.620 207 A CB -0.630 17.924 19.000 -0.743 0.000 0.819 207 A HN 0.180 nan 8.150 nan 0.000 0.442 208 V N 0.612 120.311 119.914 -0.357 0.000 2.255 208 V HA -0.311 3.773 4.120 -0.060 0.000 0.247 208 V C 2.491 178.484 176.094 -0.169 0.000 1.051 208 V CA 2.385 64.604 62.300 -0.136 0.000 1.018 208 V CB -0.648 31.172 31.823 -0.005 0.000 0.641 208 V HN 0.524 nan 8.190 nan 0.000 0.445 209 K N -0.441 119.896 120.400 -0.105 0.000 2.160 209 K HA -0.266 4.018 4.320 -0.060 0.000 0.206 209 K C 2.148 178.662 176.600 -0.143 0.000 1.047 209 K CA 1.680 57.960 56.287 -0.011 0.000 0.930 209 K CB -0.270 32.208 32.500 -0.037 0.000 0.720 209 K HN 0.583 nan 8.250 nan 0.000 0.450 210 Q N -0.570 119.017 119.800 -0.355 0.000 2.291 210 Q HA -0.118 4.186 4.340 -0.060 0.000 0.206 210 Q C 1.542 177.283 176.000 -0.431 0.000 0.976 210 Q CA 1.175 56.727 55.803 -0.419 0.000 0.875 210 Q CB -0.053 28.367 28.738 -0.530 0.000 0.927 210 Q HN 0.281 nan 8.270 nan 0.000 0.450 211 F N -1.462 118.348 119.950 -0.233 0.000 2.512 211 F HA 0.029 4.520 4.527 -0.061 0.000 0.296 211 F C 1.149 176.772 175.800 -0.294 0.000 1.110 211 F CA 0.629 58.457 58.000 -0.288 0.000 1.446 211 F CB -0.146 38.630 39.000 -0.375 0.000 1.092 211 F HN 0.135 nan 8.300 nan 0.000 0.554 212 H N -0.665 118.471 119.070 0.110 0.000 2.538 212 H HA 0.203 4.723 4.556 -0.060 0.000 0.286 212 H C 0.552 175.897 175.328 0.027 0.000 1.035 212 H CA -0.054 56.034 56.048 0.066 0.000 1.169 212 H CB 0.215 30.009 29.762 0.053 0.000 1.417 212 H HN 0.302 nan 8.280 nan 0.000 0.567 213 E N 0.000 120.242 120.200 0.071 0.000 2.725 213 E HA 0.000 4.314 4.350 -0.060 0.000 0.291 213 E CA 0.000 56.419 56.400 0.031 0.000 0.976 213 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440