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 2meg_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQSN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.569 176.600 -0.051 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 2 V N 5.057 124.935 119.914 -0.060 0.000 2.311 2 V HA 0.397 4.519 4.120 0.004 0.000 0.275 2 V C -0.243 175.862 176.094 0.018 0.000 1.022 2 V CA -0.565 61.759 62.300 0.041 0.000 0.830 2 V CB 0.094 31.938 31.823 0.036 0.000 1.012 2 V HN 0.549 nan 8.190 nan 0.000 0.452 3 F N 2.545 122.498 119.950 0.006 0.000 2.450 3 F HA 0.259 4.788 4.527 0.003 0.000 0.339 3 F C 1.218 176.977 175.800 -0.068 0.000 1.146 3 F CA 0.081 58.046 58.000 -0.058 0.000 1.267 3 F CB 0.611 39.528 39.000 -0.138 0.000 1.178 3 F HN 0.463 nan 8.300 nan 0.000 0.585 4 E N 1.927 122.188 120.200 0.102 0.000 2.319 4 E HA 0.177 4.530 4.350 0.004 0.000 0.268 4 E C 0.946 177.490 176.600 -0.093 0.000 1.050 4 E CA -0.637 55.779 56.400 0.027 0.000 0.878 4 E CB 1.308 31.016 29.700 0.013 0.000 1.066 4 E HN 0.567 nan 8.360 nan 0.000 0.406 5 R N 1.465 121.877 120.500 -0.147 0.000 2.122 5 R HA -0.238 4.105 4.340 0.004 0.000 0.236 5 R C 1.866 178.054 176.300 -0.186 0.000 1.129 5 R CA 2.488 58.421 56.100 -0.277 0.000 0.925 5 R CB -0.510 29.763 30.300 -0.046 0.000 0.850 5 R HN 0.668 nan 8.270 nan 0.000 0.431 6 c N 0.509 119.065 118.600 -0.073 0.000 2.422 6 c HA -0.039 4.534 4.570 0.004 0.000 0.279 6 c C 2.550 176.619 174.090 -0.035 0.000 1.305 6 c CA 0.761 57.065 56.329 -0.042 0.000 1.757 6 c CB -0.915 41.587 42.510 -0.014 0.000 1.962 6 c HN 0.667 nan 8.230 nan 0.000 0.499 7 E N 0.729 120.923 120.200 -0.009 0.000 2.058 7 E HA -0.251 4.101 4.350 0.004 0.000 0.194 7 E C 2.065 178.693 176.600 0.048 0.000 0.997 7 E CA 1.250 57.684 56.400 0.058 0.000 0.801 7 E CB -0.220 29.554 29.700 0.123 0.000 0.746 7 E HN 0.499 nan 8.360 nan 0.000 0.450 8 L N 0.950 122.141 121.223 -0.054 0.000 2.046 8 L HA -0.096 4.246 4.340 0.004 0.000 0.208 8 L C 2.302 179.024 176.870 -0.246 0.000 1.077 8 L CA 2.182 56.811 54.840 -0.351 0.000 0.747 8 L CB -0.769 40.913 42.059 -0.628 0.000 0.896 8 L HN 0.202 nan 8.230 nan 0.000 0.432 9 A N -0.313 122.411 122.820 -0.160 0.000 1.883 9 A HA -0.247 4.076 4.320 0.004 0.000 0.217 9 A C 2.431 179.981 177.584 -0.057 0.000 1.186 9 A CA 1.998 53.987 52.037 -0.080 0.000 0.624 9 A CB -0.584 18.396 19.000 -0.033 0.000 0.822 9 A HN 0.516 nan 8.150 nan 0.000 0.444 10 R N -1.153 119.321 120.500 -0.043 0.000 2.092 10 R HA -0.073 4.270 4.340 0.004 0.000 0.231 10 R C 2.241 178.520 176.300 -0.036 0.000 1.119 10 R CA 1.683 57.768 56.100 -0.025 0.000 0.970 10 R CB -0.653 29.643 30.300 -0.007 0.000 0.864 10 R HN 0.544 nan 8.270 nan 0.000 0.440 11 T N 1.631 116.152 114.554 -0.054 0.000 2.737 11 T HA -0.055 4.298 4.350 0.004 0.000 0.265 11 T C 1.882 176.518 174.700 -0.108 0.000 1.038 11 T CA 0.941 63.003 62.100 -0.063 0.000 1.144 11 T CB -0.096 68.734 68.868 -0.065 0.000 0.866 11 T HN 0.127 nan 8.240 nan 0.000 0.434 12 L N 0.620 121.754 121.223 -0.147 0.000 2.083 12 L HA -0.076 4.267 4.340 0.004 0.000 0.209 12 L C 2.699 179.494 176.870 -0.125 0.000 1.083 12 L CA 1.295 56.037 54.840 -0.164 0.000 0.752 12 L CB -0.457 41.505 42.059 -0.162 0.000 0.899 12 L HN 0.222 nan 8.230 nan 0.000 0.433 13 K N 0.470 120.827 120.400 -0.071 0.000 2.057 13 K HA -0.216 4.107 4.320 0.004 0.000 0.206 13 K C 2.318 178.893 176.600 -0.041 0.000 1.050 13 K CA 1.246 57.510 56.287 -0.038 0.000 0.935 13 K CB 0.018 32.511 32.500 -0.011 0.000 0.715 13 K HN 0.081 nan 8.250 nan 0.000 0.439 14 R N 0.447 120.921 120.500 -0.044 0.000 2.148 14 R HA -0.018 4.325 4.340 0.004 0.000 0.227 14 R C 1.657 177.926 176.300 -0.052 0.000 1.103 14 R CA 0.901 56.979 56.100 -0.036 0.000 0.983 14 R CB -0.005 30.279 30.300 -0.027 0.000 0.874 14 R HN 0.204 nan 8.270 nan 0.000 0.451 15 L N -0.160 121.013 121.223 -0.085 0.000 2.612 15 L HA 0.221 4.564 4.340 0.004 0.000 0.230 15 L C 0.848 177.635 176.870 -0.139 0.000 1.140 15 L CA 0.391 55.163 54.840 -0.114 0.000 0.896 15 L CB 0.309 42.279 42.059 -0.147 0.000 1.065 15 L HN 0.481 nan 8.230 nan 0.000 0.447 16 G N -0.140 108.601 108.800 -0.098 0.000 2.198 16 G HA2 -0.280 3.683 3.960 0.004 0.000 0.257 16 G HA3 -0.280 3.683 3.960 0.004 0.000 0.257 16 G C 0.749 175.598 174.900 -0.085 0.000 1.042 16 G CA 0.197 45.260 45.100 -0.062 0.000 0.791 16 G HN 0.156 nan 8.290 nan 0.000 0.502 17 M N -0.117 119.385 119.600 -0.163 0.000 2.476 17 M HA 0.134 4.616 4.480 0.004 0.000 0.262 17 M C 0.908 177.257 176.300 0.082 0.000 1.111 17 M CA 0.209 55.357 55.300 -0.253 0.000 1.127 17 M CB -0.456 31.754 32.600 -0.651 0.000 1.376 17 M HN 0.273 nan 8.290 nan 0.000 0.465 18 D N 1.191 121.647 120.400 0.093 0.000 2.349 18 D HA 0.302 4.945 4.640 0.004 0.000 0.266 18 D C 1.185 177.592 176.300 0.178 0.000 1.293 18 D CA 1.304 55.401 54.000 0.162 0.000 0.926 18 D CB 0.122 40.980 40.800 0.098 0.000 1.090 18 D HN 0.571 nan 8.370 nan 0.000 0.502 19 G N 3.608 112.541 108.800 0.222 0.000 2.159 19 G HA2 -0.334 3.629 3.960 0.004 0.000 0.256 19 G HA3 -0.334 3.629 3.960 0.004 0.000 0.256 19 G C 0.267 175.269 174.900 0.169 0.000 0.977 19 G CA 0.126 45.318 45.100 0.153 0.000 0.652 19 G HN 0.592 nan 8.290 nan 0.000 0.531 20 Y N 2.575 122.981 120.300 0.176 0.000 2.677 20 Y HA 0.340 4.892 4.550 0.004 0.000 0.335 20 Y C 1.532 177.516 175.900 0.139 0.000 1.162 20 Y CA 0.471 58.662 58.100 0.151 0.000 1.483 20 Y CB 0.300 38.859 38.460 0.164 0.000 1.209 20 Y HN 0.356 nan 8.280 nan 0.000 0.528 21 R N 4.083 124.340 120.500 -0.406 0.000 3.516 21 R HA -0.213 4.129 4.340 0.004 0.000 0.271 21 R C 0.997 177.223 176.300 -0.124 0.000 1.098 21 R CA 0.965 56.894 56.100 -0.286 0.000 0.732 21 R CB -2.217 27.913 30.300 -0.283 0.000 1.152 21 R HN 1.407 nan 8.270 nan 0.000 0.455 22 G N -0.541 108.213 108.800 -0.076 0.000 2.162 22 G HA2 -0.327 3.635 3.960 0.004 0.000 0.260 22 G HA3 -0.327 3.635 3.960 0.004 0.000 0.260 22 G C 0.238 175.101 174.900 -0.061 0.000 0.976 22 G CA 0.386 45.453 45.100 -0.055 0.000 0.655 22 G HN 0.423 nan 8.290 nan 0.000 0.533 23 I N 2.348 122.891 120.570 -0.045 0.000 2.312 23 I HA 0.415 4.587 4.170 0.004 0.000 0.290 23 I C 1.106 177.219 176.117 -0.007 0.000 1.008 23 I CA -0.303 60.897 61.300 -0.168 0.000 1.226 23 I CB 1.603 39.300 38.000 -0.506 0.000 1.371 23 I HN 0.307 nan 8.210 nan 0.000 0.468 24 S N 5.571 121.260 115.700 -0.018 0.000 2.579 24 S HA 0.109 4.581 4.470 0.004 0.000 0.275 24 S C 1.008 175.715 174.600 0.179 0.000 1.345 24 S CA -0.657 57.597 58.200 0.090 0.000 1.031 24 S CB 1.181 64.425 63.200 0.074 0.000 0.892 24 S HN 0.620 nan 8.310 nan 0.000 0.529 25 L N 2.512 123.879 121.223 0.239 0.000 2.043 25 L HA -0.028 4.314 4.340 0.004 0.000 0.212 25 L C 2.626 179.640 176.870 0.240 0.000 1.075 25 L CA 2.474 57.486 54.840 0.288 0.000 0.752 25 L CB -1.525 40.635 42.059 0.169 0.000 0.891 25 L HN 0.968 nan 8.230 nan 0.000 0.432 26 A N -0.912 122.014 122.820 0.178 0.000 2.019 26 A HA -0.205 4.118 4.320 0.004 0.000 0.219 26 A C 2.118 179.787 177.584 0.141 0.000 1.164 26 A CA 1.766 53.915 52.037 0.186 0.000 0.644 26 A CB -0.709 18.409 19.000 0.197 0.000 0.805 26 A HN 0.636 nan 8.150 nan 0.000 0.449 27 N N -1.181 117.578 118.700 0.098 0.000 2.216 27 N HA -0.143 4.599 4.740 0.004 0.000 0.183 27 N C 1.564 177.069 175.510 -0.008 0.000 1.017 27 N CA 1.246 54.333 53.050 0.062 0.000 0.861 27 N CB -0.305 38.157 38.487 -0.041 0.000 0.986 27 N HN 0.778 nan 8.380 nan 0.000 0.428 28 W N 1.041 122.336 121.300 -0.007 0.000 2.388 28 W HA 0.048 4.710 4.660 0.003 0.000 0.294 28 W C 2.363 178.902 176.519 0.032 0.000 1.212 28 W CA 0.075 57.392 57.345 -0.048 0.000 1.271 28 W CB -0.102 29.320 29.460 -0.064 0.000 1.126 28 W HN -0.009 nan 8.180 nan 0.000 0.535 29 M N -0.764 118.977 119.600 0.234 0.000 2.099 29 M HA -0.180 4.302 4.480 0.004 0.000 0.262 29 M C 2.227 178.491 176.300 -0.061 0.000 1.067 29 M CA 1.192 56.578 55.300 0.143 0.000 1.124 29 M CB -1.912 30.783 32.600 0.158 0.000 1.353 29 M HN 0.188 nan 8.290 nan 0.000 0.410 30 c N 0.667 119.046 118.600 -0.369 0.000 2.413 30 c HA -0.168 4.405 4.570 0.004 0.000 0.276 30 c C 2.826 176.863 174.090 -0.088 0.000 1.248 30 c CA 0.958 56.879 56.329 -0.679 0.000 1.742 30 c CB -1.262 40.946 42.510 -0.504 0.000 2.017 30 c HN 0.530 nan 8.230 nan 0.000 0.481 31 L N 2.057 123.319 121.223 0.064 0.000 2.017 31 L HA 0.052 4.394 4.340 0.004 0.000 0.208 31 L C 2.654 179.572 176.870 0.080 0.000 1.073 31 L CA 2.711 57.613 54.840 0.103 0.000 0.745 31 L CB -1.019 41.016 42.059 -0.040 0.000 0.894 31 L HN 0.345 nan 8.230 nan 0.000 0.432 32 A N -0.523 122.378 122.820 0.135 0.000 1.933 32 A HA -0.248 4.074 4.320 0.004 0.000 0.218 32 A C 2.314 179.810 177.584 -0.147 0.000 1.175 32 A CA 1.902 53.952 52.037 0.021 0.000 0.628 32 A CB -0.636 18.380 19.000 0.027 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.444 33 K N -0.719 119.515 120.400 -0.277 0.000 2.032 33 K HA -0.181 4.142 4.320 0.004 0.000 0.209 33 K C 1.530 177.711 176.600 -0.699 0.000 1.048 33 K CA 2.019 57.819 56.287 -0.812 0.000 0.927 33 K CB -0.619 31.439 32.500 -0.736 0.000 0.712 33 K HN 0.629 nan 8.250 nan 0.000 0.441 34 W N 0.919 122.126 121.300 -0.154 0.000 2.658 34 W HA 0.085 4.746 4.660 0.002 0.000 0.263 34 W C 2.027 178.517 176.519 -0.050 0.000 1.274 34 W CA 0.094 57.388 57.345 -0.085 0.000 1.343 34 W CB 0.286 29.715 29.460 -0.053 0.000 1.106 34 W HN 0.105 nan 8.180 nan 0.000 0.615 35 E N -0.281 119.983 120.200 0.106 0.000 2.051 35 E HA -0.094 4.259 4.350 0.004 0.000 0.189 35 E C 1.989 178.611 176.600 0.037 0.000 0.979 35 E CA 1.794 58.255 56.400 0.101 0.000 0.803 35 E CB -0.458 29.297 29.700 0.091 0.000 0.761 35 E HN 0.292 nan 8.360 nan 0.000 0.451 36 S N -2.219 113.449 115.700 -0.053 0.000 2.728 36 S HA 0.325 4.797 4.470 0.004 0.000 0.257 36 S C 1.296 175.818 174.600 -0.130 0.000 1.060 36 S CA 0.467 58.631 58.200 -0.061 0.000 1.126 36 S CB 1.079 64.251 63.200 -0.047 0.000 1.099 36 S HN 0.247 nan 8.310 nan 0.000 0.617 37 G N 1.382 110.009 108.800 -0.288 0.000 2.198 37 G HA2 -0.291 3.672 3.960 0.004 0.000 0.257 37 G HA3 -0.291 3.672 3.960 0.004 0.000 0.257 37 G C 0.238 174.958 174.900 -0.301 0.000 1.042 37 G CA 0.048 44.888 45.100 -0.433 0.000 0.791 37 G HN 0.886 nan 8.290 nan 0.000 0.502 38 Y N -3.079 117.163 120.300 -0.097 0.000 4.272 38 Y HA -0.195 4.358 4.550 0.005 0.000 0.232 38 Y C 0.839 176.758 175.900 0.032 0.000 1.149 38 Y CA 0.389 58.453 58.100 -0.060 0.000 1.961 38 Y CB -2.241 36.220 38.460 0.001 0.000 1.611 38 Y HN 0.688 nan 8.280 nan 0.000 0.682 39 N N 0.927 119.686 118.700 0.098 0.000 2.437 39 N HA 0.279 5.021 4.740 0.004 0.000 0.259 39 N C 1.054 176.605 175.510 0.068 0.000 0.983 39 N CA 0.435 53.536 53.050 0.085 0.000 0.937 39 N CB 1.187 39.696 38.487 0.037 0.000 1.122 39 N HN 0.253 nan 8.380 nan 0.000 0.499 40 T N 1.330 115.945 114.554 0.102 0.000 2.951 40 T HA -0.150 4.202 4.350 0.004 0.000 0.268 40 T C 1.324 176.068 174.700 0.073 0.000 1.073 40 T CA 0.969 63.119 62.100 0.084 0.000 1.134 40 T CB -0.087 68.855 68.868 0.124 0.000 0.884 40 T HN 0.673 nan 8.240 nan 0.000 0.479 41 R N 1.514 122.053 120.500 0.065 0.000 2.334 41 R HA 0.632 4.975 4.340 0.004 0.000 0.220 41 R C 0.780 177.123 176.300 0.072 0.000 0.917 41 R CA 0.075 56.218 56.100 0.071 0.000 1.073 41 R CB -0.400 29.932 30.300 0.053 0.000 1.056 41 R HN 0.309 nan 8.270 nan 0.000 0.506 42 A N 1.403 124.259 122.820 0.061 0.000 2.546 42 A HA 0.321 4.644 4.320 0.004 0.000 0.243 42 A C 0.147 177.762 177.584 0.051 0.000 1.063 42 A CA 0.555 52.620 52.037 0.047 0.000 0.757 42 A CB 0.002 19.023 19.000 0.035 0.000 0.991 42 A HN 0.555 nan 8.150 nan 0.000 0.503 43 T N 0.105 114.669 114.554 0.018 0.000 2.909 43 T HA 0.663 5.016 4.350 0.004 0.000 0.299 43 T C -0.921 173.754 174.700 -0.041 0.000 1.073 43 T CA -0.892 61.175 62.100 -0.054 0.000 0.999 43 T CB 1.546 70.374 68.868 -0.067 0.000 1.098 43 T HN 0.559 nan 8.240 nan 0.000 0.477 44 N N 0.629 119.284 118.700 -0.075 0.000 2.478 44 N HA 0.411 5.153 4.740 0.004 0.000 0.291 44 N C -2.070 173.448 175.510 0.013 0.000 1.090 44 N CA -0.600 52.448 53.050 -0.003 0.000 0.911 44 N CB 1.486 39.984 38.487 0.018 0.000 1.546 44 N HN 0.740 nan 8.380 nan 0.000 0.500 45 Y N 2.551 122.809 120.300 -0.070 0.000 2.304 45 Y HA 0.400 4.952 4.550 0.003 0.000 0.328 45 Y C -0.417 175.468 175.900 -0.024 0.000 1.123 45 Y CA -0.371 57.695 58.100 -0.057 0.000 1.218 45 Y CB 0.654 39.090 38.460 -0.039 0.000 1.207 45 Y HN 0.458 nan 8.280 nan 0.000 0.495 46 N N 5.930 124.221 118.700 -0.682 0.000 2.699 46 N HA 0.239 4.981 4.740 0.004 0.000 0.232 46 N C 0.500 175.509 175.510 -0.835 0.000 1.027 46 N CA 0.308 53.047 53.050 -0.519 0.000 0.920 46 N CB 1.563 39.884 38.487 -0.277 0.000 1.148 46 N HN 0.872 nan 8.380 nan 0.000 0.509 47 A N 1.822 124.242 122.820 -0.666 0.000 1.986 47 A HA -0.120 4.202 4.320 0.004 0.000 0.220 47 A C 2.106 179.577 177.584 -0.188 0.000 1.171 47 A CA 2.006 53.830 52.037 -0.355 0.000 0.640 47 A CB -0.658 18.348 19.000 0.011 0.000 0.811 47 A HN 0.585 nan 8.150 nan 0.000 0.451 48 G N 0.139 108.842 108.800 -0.161 0.000 2.450 48 G HA2 -0.188 3.775 3.960 0.004 0.000 0.220 48 G HA3 -0.188 3.775 3.960 0.004 0.000 0.220 48 G C 0.940 175.789 174.900 -0.086 0.000 1.130 48 G CA 1.515 46.561 45.100 -0.089 0.000 0.760 48 G HN 0.734 nan 8.290 nan 0.000 0.557 49 D N -2.329 117.991 120.400 -0.134 0.000 2.539 49 D HA 0.059 4.702 4.640 0.004 0.000 0.232 49 D C 1.034 177.273 176.300 -0.102 0.000 1.256 49 D CA -0.501 53.441 54.000 -0.096 0.000 0.810 49 D CB -0.321 40.432 40.800 -0.078 0.000 1.090 49 D HN 0.243 nan 8.370 nan 0.000 0.519 50 R N -0.066 120.341 120.500 -0.155 0.000 3.878 50 R HA -0.141 4.201 4.340 0.004 0.000 0.330 50 R C -0.138 176.160 176.300 -0.004 0.000 1.186 50 R CA 1.072 57.149 56.100 -0.038 0.000 0.885 50 R CB -2.809 27.536 30.300 0.075 0.000 1.377 50 R HN 0.506 nan 8.270 nan 0.000 0.523 51 S N -0.813 114.809 115.700 -0.130 0.000 2.681 51 S HA 0.726 5.199 4.470 0.004 0.000 0.299 51 S C 0.082 174.657 174.600 -0.043 0.000 1.113 51 S CA -0.521 57.651 58.200 -0.046 0.000 1.013 51 S CB 2.809 65.959 63.200 -0.085 0.000 1.076 51 S HN 0.106 nan 8.310 nan 0.000 0.534 52 T N 1.650 116.228 114.554 0.039 0.000 2.893 52 T HA 0.482 4.835 4.350 0.004 0.000 0.293 52 T C -1.688 172.921 174.700 -0.151 0.000 1.027 52 T CA -0.722 61.328 62.100 -0.084 0.000 0.988 52 T CB 1.406 70.150 68.868 -0.207 0.000 1.043 52 T HN 0.632 nan 8.240 nan 0.000 0.461 53 D N 1.758 122.054 120.400 -0.174 0.000 2.198 53 D HA 0.386 5.028 4.640 0.004 0.000 0.245 53 D C -0.893 175.321 176.300 -0.144 0.000 1.079 53 D CA 0.029 54.024 54.000 -0.009 0.000 0.854 53 D CB 0.988 41.840 40.800 0.086 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.404 120.808 120.300 0.173 0.000 2.409 54 Y HA 0.513 5.066 4.550 0.005 0.000 0.343 54 Y C 1.143 177.127 175.900 0.141 0.000 0.973 54 Y CA -0.433 57.753 58.100 0.143 0.000 1.064 54 Y CB 2.156 40.696 38.460 0.133 0.000 1.207 54 Y HN 0.634 nan 8.280 nan 0.000 0.452 55 G N 1.871 110.823 108.800 0.253 0.000 2.725 55 G HA2 -0.287 3.675 3.960 0.004 0.000 0.220 55 G HA3 -0.287 3.675 3.960 0.004 0.000 0.220 55 G C 0.569 175.503 174.900 0.055 0.000 1.357 55 G CA -0.141 45.049 45.100 0.150 0.000 0.866 55 G HN 0.876 nan 8.290 nan 0.000 0.548 56 I N -0.972 119.552 120.570 -0.076 0.000 2.335 56 I HA -0.045 4.128 4.170 0.004 0.000 0.251 56 I C 1.892 177.765 176.117 -0.406 0.000 1.129 56 I CA 1.901 63.025 61.300 -0.292 0.000 1.402 56 I CB -0.141 37.568 38.000 -0.484 0.000 1.069 56 I HN 0.382 nan 8.210 nan 0.000 0.424 57 F N 0.590 120.570 119.950 0.051 0.000 2.653 57 F HA 0.242 4.772 4.527 0.005 0.000 0.304 57 F C 0.683 176.610 175.800 0.210 0.000 1.092 57 F CA -0.522 57.487 58.000 0.015 0.000 1.279 57 F CB -0.161 38.832 39.000 -0.012 0.000 1.044 57 F HN -0.023 nan 8.300 nan 0.000 0.564 58 Q N 0.650 120.645 119.800 0.326 0.000 2.443 58 Q HA -0.189 4.153 4.340 0.004 0.000 0.337 58 Q C -0.125 176.150 176.000 0.459 0.000 1.401 58 Q CA 0.495 56.501 55.803 0.339 0.000 0.943 58 Q CB -1.913 26.993 28.738 0.280 0.000 1.177 58 Q HN 0.258 nan 8.270 nan 0.000 0.394 59 S N 1.325 117.302 115.700 0.462 0.000 2.528 59 S HA 0.178 4.650 4.470 0.004 0.000 0.277 59 S C 0.616 175.502 174.600 0.476 0.000 1.297 59 S CA -0.515 57.950 58.200 0.442 0.000 1.052 59 S CB 0.790 64.210 63.200 0.367 0.000 0.917 59 S HN 0.349 nan 8.310 nan 0.000 0.492 60 N N 1.502 120.523 118.700 0.535 0.000 2.514 60 N HA 0.015 4.758 4.740 0.004 0.000 0.277 60 N C 1.135 176.839 175.510 0.324 0.000 1.126 60 N CA -0.132 53.157 53.050 0.398 0.000 0.978 60 N CB 0.983 39.674 38.487 0.341 0.000 1.106 60 N HN 0.641 nan 8.380 nan 0.000 0.461 61 S N 3.304 119.154 115.700 0.251 0.000 2.507 61 S HA -0.100 4.373 4.470 0.004 0.000 0.235 61 S C 1.686 176.253 174.600 -0.055 0.000 0.988 61 S CA 0.431 58.735 58.200 0.173 0.000 0.944 61 S CB -0.006 63.369 63.200 0.292 0.000 0.762 61 S HN 0.707 nan 8.310 nan 0.000 0.526 62 R N -0.331 120.016 120.500 -0.256 0.000 2.119 62 R HA 0.021 4.363 4.340 0.004 0.000 0.222 62 R C 0.994 176.833 176.300 -0.768 0.000 1.088 62 R CA 1.305 57.051 56.100 -0.590 0.000 0.984 62 R CB -0.063 29.670 30.300 -0.945 0.000 0.884 62 R HN 0.593 nan 8.270 nan 0.000 0.447 63 Y N -3.291 116.807 120.300 -0.335 0.000 2.585 63 Y HA 0.185 4.738 4.550 0.004 0.000 0.272 63 Y C 1.174 176.551 175.900 -0.871 0.000 1.119 63 Y CA -0.536 57.117 58.100 -0.745 0.000 1.255 63 Y CB -0.170 37.546 38.460 -1.241 0.000 1.284 63 Y HN 0.003 nan 8.280 nan 0.000 0.499 64 W N 0.001 121.374 121.300 0.122 0.000 2.640 64 W HA 0.284 4.946 4.660 0.004 0.000 0.271 64 W C 0.575 177.105 176.519 0.019 0.000 1.218 64 W CA 0.224 57.605 57.345 0.061 0.000 1.382 64 W CB 0.075 29.587 29.460 0.087 0.000 1.067 64 W HN -0.006 nan 8.180 nan 0.000 0.590 65 c N -0.407 118.310 118.600 0.196 0.000 2.971 65 c HA 0.682 5.255 4.570 0.004 0.000 0.310 65 c C -0.556 173.547 174.090 0.021 0.000 1.285 65 c CA -1.311 55.072 56.329 0.089 0.000 1.593 65 c CB 0.975 43.521 42.510 0.060 0.000 2.076 65 c HN 0.180 nan 8.230 nan 0.000 0.472 66 N N 0.839 119.531 118.700 -0.012 0.000 2.419 66 N HA 0.470 5.212 4.740 0.004 0.000 0.277 66 N C -0.015 175.466 175.510 -0.048 0.000 1.006 66 N CA -0.078 52.962 53.050 -0.017 0.000 0.923 66 N CB 1.102 39.589 38.487 -0.000 0.000 1.140 66 N HN 0.878 nan 8.380 nan 0.000 0.488 67 D N 2.080 122.471 120.400 -0.014 0.000 2.500 67 D HA 0.193 4.835 4.640 0.004 0.000 0.217 67 D C 1.152 177.471 176.300 0.031 0.000 1.159 67 D CA 0.348 54.347 54.000 -0.001 0.000 0.828 67 D CB -0.335 40.511 40.800 0.076 0.000 1.039 67 D HN 0.688 nan 8.370 nan 0.000 0.512 68 G N 2.096 110.909 108.800 0.021 0.000 2.302 68 G HA2 -0.443 3.520 3.960 0.004 0.000 0.263 68 G HA3 -0.443 3.520 3.960 0.004 0.000 0.263 68 G C 1.023 175.940 174.900 0.029 0.000 0.995 68 G CA 0.959 46.071 45.100 0.020 0.000 0.622 68 G HN 0.627 nan 8.290 nan 0.000 0.538 69 K N -0.092 120.338 120.400 0.049 0.000 2.358 69 K HA 0.367 4.690 4.320 0.004 0.000 0.200 69 K C 0.084 176.720 176.600 0.060 0.000 1.030 69 K CA 0.472 56.791 56.287 0.053 0.000 1.097 69 K CB 0.425 32.963 32.500 0.062 0.000 0.862 69 K HN 0.209 nan 8.250 nan 0.000 0.534 70 T N 4.009 118.592 114.554 0.049 0.000 2.733 70 T HA 0.292 4.644 4.350 0.004 0.000 0.294 70 T C -2.550 172.142 174.700 -0.012 0.000 0.956 70 T CA -1.509 60.606 62.100 0.026 0.000 0.987 70 T CB 1.375 70.250 68.868 0.012 0.000 0.920 70 T HN 0.041 nan 8.240 nan 0.000 0.470 71 P HA 0.265 nan 4.420 nan 0.000 0.269 71 P C 0.970 178.237 177.300 -0.054 0.000 1.209 71 P CA 0.242 63.327 63.100 -0.025 0.000 0.776 71 P CB 0.316 32.007 31.700 -0.016 0.000 0.876 72 G N 1.417 110.189 108.800 -0.046 0.000 2.341 72 G HA2 -0.105 3.857 3.960 0.004 0.000 0.292 72 G HA3 -0.105 3.857 3.960 0.004 0.000 0.292 72 G C 0.391 175.234 174.900 -0.096 0.000 1.021 72 G CA 0.153 45.219 45.100 -0.057 0.000 0.905 72 G HN 0.825 nan 8.290 nan 0.000 0.508 73 A N -1.108 121.653 122.820 -0.099 0.000 2.304 73 A HA 0.901 5.224 4.320 0.004 0.000 0.301 73 A C 0.683 178.205 177.584 -0.104 0.000 1.132 73 A CA 0.112 52.063 52.037 -0.143 0.000 0.819 73 A CB 1.435 20.361 19.000 -0.123 0.000 1.094 73 A HN 1.785 nan 8.150 nan 0.000 0.492 74 V N -0.472 119.362 119.914 -0.133 0.000 3.177 74 V HA 0.747 4.869 4.120 0.004 0.000 0.319 74 V C -0.151 175.880 176.094 -0.105 0.000 1.125 74 V CA -0.868 61.375 62.300 -0.095 0.000 1.029 74 V CB 1.915 33.681 31.823 -0.095 0.000 1.119 74 V HN 0.831 nan 8.190 nan 0.000 0.452 75 N N 0.018 118.671 118.700 -0.078 0.000 2.733 75 N HA 0.496 5.238 4.740 0.004 0.000 0.271 75 N C 0.554 175.953 175.510 -0.184 0.000 1.720 75 N CA 0.213 53.223 53.050 -0.065 0.000 0.803 75 N CB 0.923 39.419 38.487 0.014 0.000 1.208 75 N HN 0.988 nan 8.380 nan 0.000 0.498 76 A N 0.067 122.767 122.820 -0.201 0.000 1.978 76 A HA -0.130 4.192 4.320 0.004 0.000 0.220 76 A C 1.894 179.290 177.584 -0.315 0.000 1.170 76 A CA 1.390 53.279 52.037 -0.246 0.000 0.636 76 A CB -0.574 18.360 19.000 -0.109 0.000 0.810 76 A HN 0.642 nan 8.150 nan 0.000 0.448 77 c N -1.816 116.752 118.600 -0.053 0.000 2.562 77 c HA 0.210 4.783 4.570 0.004 0.000 0.266 77 c C 0.636 174.699 174.090 -0.044 0.000 1.382 77 c CA 0.170 56.496 56.329 -0.004 0.000 1.742 77 c CB -2.073 40.520 42.510 0.139 0.000 1.812 77 c HN 0.797 nan 8.230 nan 0.000 0.559 78 H N -0.826 118.299 119.070 0.093 0.000 2.677 78 H HA -0.140 4.419 4.556 0.004 0.000 0.321 78 H C -0.511 174.844 175.328 0.045 0.000 1.171 78 H CA 0.255 56.336 56.048 0.055 0.000 1.139 78 H CB -1.680 28.110 29.762 0.045 0.000 1.515 78 H HN 0.470 nan 8.280 nan 0.000 0.423 79 L N -0.295 120.989 121.223 0.102 0.000 2.424 79 L HA 0.440 4.783 4.340 0.004 0.000 0.258 79 L C 0.259 177.144 176.870 0.025 0.000 0.995 79 L CA -0.935 53.944 54.840 0.064 0.000 0.821 79 L CB 2.183 44.277 42.059 0.058 0.000 1.383 79 L HN 0.213 nan 8.230 nan 0.000 0.410 80 S N -0.387 115.313 115.700 -0.000 0.000 2.580 80 S HA 0.091 4.564 4.470 0.004 0.000 0.274 80 S C 1.060 175.598 174.600 -0.104 0.000 1.329 80 S CA -0.625 57.549 58.200 -0.044 0.000 1.036 80 S CB 1.000 64.179 63.200 -0.036 0.000 0.919 80 S HN 0.716 nan 8.310 nan 0.000 0.515 81 c N 3.356 121.819 118.600 -0.228 0.000 2.422 81 c HA -0.006 4.567 4.570 0.004 0.000 0.286 81 c C 3.000 176.864 174.090 -0.377 0.000 1.412 81 c CA 0.946 56.987 56.329 -0.478 0.000 1.786 81 c CB -1.875 39.935 42.510 -1.166 0.000 1.835 81 c HN 0.990 nan 8.230 nan 0.000 0.533 82 S N 0.981 116.556 115.700 -0.208 0.000 2.399 82 S HA -0.116 4.357 4.470 0.004 0.000 0.231 82 S C 2.027 176.606 174.600 -0.035 0.000 1.022 82 S CA 1.414 59.562 58.200 -0.087 0.000 0.983 82 S CB -0.220 62.953 63.200 -0.045 0.000 0.803 82 S HN 0.648 nan 8.310 nan 0.000 0.480 83 A N 0.971 123.771 122.820 -0.033 0.000 2.070 83 A HA 0.140 4.462 4.320 0.004 0.000 0.220 83 A C 1.860 179.459 177.584 0.024 0.000 1.159 83 A CA 0.944 52.983 52.037 0.002 0.000 0.656 83 A CB -0.515 18.491 19.000 0.009 0.000 0.800 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 L N -0.894 120.344 121.223 0.025 0.000 2.591 84 L HA 0.156 4.499 4.340 0.004 0.000 0.228 84 L C 0.920 177.851 176.870 0.102 0.000 1.133 84 L CA 0.119 55.007 54.840 0.080 0.000 0.880 84 L CB -0.117 42.019 42.059 0.128 0.000 1.033 84 L HN 0.325 nan 8.230 nan 0.000 0.450 85 L N -0.927 120.344 121.223 0.080 0.000 2.857 85 L HA 0.215 4.557 4.340 0.004 0.000 0.249 85 L C 0.539 177.447 176.870 0.063 0.000 1.172 85 L CA -0.154 54.741 54.840 0.092 0.000 0.980 85 L CB 0.197 42.322 42.059 0.111 0.000 1.299 85 L HN 0.273 nan 8.230 nan 0.000 0.535 86 Q N 0.020 119.852 119.800 0.052 0.000 2.382 86 Q HA 0.047 4.389 4.340 0.004 0.000 0.229 86 Q C 0.118 176.148 176.000 0.050 0.000 1.006 86 Q CA -0.450 55.377 55.803 0.041 0.000 0.916 86 Q CB 1.271 30.030 28.738 0.035 0.000 1.235 86 Q HN 0.005 nan 8.270 nan 0.000 0.512 87 D N 0.123 120.541 120.400 0.031 0.000 2.234 87 D HA -0.084 4.559 4.640 0.004 0.000 0.205 87 D C 0.086 176.428 176.300 0.069 0.000 0.962 87 D CA 0.822 54.835 54.000 0.022 0.000 0.855 87 D CB 0.095 40.875 40.800 -0.035 0.000 0.951 87 D HN 0.322 nan 8.370 nan 0.000 0.500 88 N N 1.280 120.014 118.700 0.057 0.000 2.408 88 N HA 0.025 4.767 4.740 0.004 0.000 0.257 88 N C 0.833 176.388 175.510 0.074 0.000 1.064 88 N CA -0.128 52.964 53.050 0.070 0.000 0.952 88 N CB 0.750 39.259 38.487 0.037 0.000 1.093 88 N HN 0.122 nan 8.380 nan 0.000 0.490 89 I N 1.357 121.980 120.570 0.089 0.000 3.749 89 I HA 0.200 4.372 4.170 0.004 0.000 0.314 89 I C 1.509 177.629 176.117 0.006 0.000 1.267 89 I CA -0.248 61.073 61.300 0.036 0.000 1.169 89 I CB -0.012 37.970 38.000 -0.030 0.000 1.009 89 I HN 0.329 nan 8.210 nan 0.000 0.444 90 A N 2.043 124.866 122.820 0.005 0.000 1.892 90 A HA -0.242 4.081 4.320 0.004 0.000 0.218 90 A C 1.954 179.529 177.584 -0.014 0.000 1.188 90 A CA 2.388 54.414 52.037 -0.017 0.000 0.631 90 A CB -0.625 18.368 19.000 -0.011 0.000 0.822 90 A HN 0.520 nan 8.150 nan 0.000 0.447 91 D N -0.226 120.179 120.400 0.009 0.000 2.117 91 D HA -0.014 4.628 4.640 0.004 0.000 0.198 91 D C 2.276 178.598 176.300 0.037 0.000 0.982 91 D CA 1.451 55.463 54.000 0.020 0.000 0.828 91 D CB -0.494 40.325 40.800 0.030 0.000 0.967 91 D HN 0.433 nan 8.370 nan 0.000 0.464 92 A N 0.769 123.626 122.820 0.062 0.000 1.940 92 A HA -0.141 4.182 4.320 0.004 0.000 0.219 92 A C 2.538 180.207 177.584 0.142 0.000 1.176 92 A CA 1.157 53.272 52.037 0.130 0.000 0.631 92 A CB -0.693 18.382 19.000 0.125 0.000 0.814 92 A HN 0.145 nan 8.150 nan 0.000 0.446 93 V N -0.355 119.589 119.914 0.050 0.000 2.358 93 V HA -0.199 3.923 4.120 0.004 0.000 0.246 93 V C 3.048 179.019 176.094 -0.203 0.000 1.047 93 V CA 1.790 64.031 62.300 -0.098 0.000 1.035 93 V CB -1.090 30.641 31.823 -0.153 0.000 0.658 93 V HN 0.613 nan 8.190 nan 0.000 0.452 94 A N -1.258 121.488 122.820 -0.124 0.000 1.940 94 A HA -0.298 4.025 4.320 0.004 0.000 0.219 94 A C 2.396 179.927 177.584 -0.089 0.000 1.176 94 A CA 2.161 54.127 52.037 -0.119 0.000 0.631 94 A CB -1.120 17.849 19.000 -0.051 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.446 95 c N -1.001 117.577 118.600 -0.038 0.000 2.466 95 c HA 0.215 4.788 4.570 0.004 0.000 0.278 95 c C 3.172 177.204 174.090 -0.096 0.000 1.288 95 c CA 0.960 57.282 56.329 -0.012 0.000 1.722 95 c CB -1.259 41.291 42.510 0.066 0.000 2.017 95 c HN 0.675 nan 8.230 nan 0.000 0.488 96 A N 0.336 123.089 122.820 -0.110 0.000 1.933 96 A HA -0.173 4.150 4.320 0.004 0.000 0.218 96 A C 2.207 179.733 177.584 -0.098 0.000 1.175 96 A CA 1.747 53.709 52.037 -0.125 0.000 0.628 96 A CB -0.561 18.108 19.000 -0.551 0.000 0.814 96 A HN 0.754 nan 8.150 nan 0.000 0.444 97 K N -0.920 119.330 120.400 -0.250 0.000 2.097 97 K HA -0.168 4.154 4.320 0.004 0.000 0.206 97 K C 2.309 178.945 176.600 0.059 0.000 1.049 97 K CA 1.477 57.634 56.287 -0.217 0.000 0.933 97 K CB -0.129 31.993 32.500 -0.630 0.000 0.717 97 K HN 0.347 nan 8.250 nan 0.000 0.442 98 R N 1.394 121.882 120.500 -0.020 0.000 2.081 98 R HA -0.089 4.253 4.340 0.004 0.000 0.235 98 R C 1.861 178.128 176.300 -0.054 0.000 1.131 98 R CA 1.299 57.416 56.100 0.030 0.000 0.960 98 R CB -0.778 29.557 30.300 0.059 0.000 0.856 98 R HN -0.048 nan 8.270 nan 0.000 0.436 99 V N 0.752 120.460 119.914 -0.343 0.000 2.287 99 V HA -0.242 3.880 4.120 0.004 0.000 0.248 99 V C 2.240 178.177 176.094 -0.261 0.000 1.053 99 V CA 1.925 63.795 62.300 -0.717 0.000 1.027 99 V CB -0.657 30.509 31.823 -1.095 0.000 0.646 99 V HN 0.470 nan 8.190 nan 0.000 0.447 100 V N -1.762 118.131 119.914 -0.036 0.000 3.510 100 V HA 0.014 4.137 4.120 0.004 0.000 0.270 100 V C 2.129 178.250 176.094 0.045 0.000 1.201 100 V CA 1.226 63.549 62.300 0.039 0.000 1.166 100 V CB -0.990 30.934 31.823 0.168 0.000 0.825 100 V HN 0.392 nan 8.190 nan 0.000 0.484 101 R N 0.268 120.812 120.500 0.073 0.000 2.276 101 R HA 0.073 4.416 4.340 0.004 0.000 0.203 101 R C 0.238 176.556 176.300 0.030 0.000 1.017 101 R CA 0.470 56.605 56.100 0.057 0.000 1.010 101 R CB -0.030 30.327 30.300 0.095 0.000 0.900 101 R HN 0.554 nan 8.270 nan 0.000 0.469 102 D N -0.128 120.291 120.400 0.030 0.000 2.329 102 D HA 0.046 4.688 4.640 0.004 0.000 0.246 102 D C -1.287 175.004 176.300 -0.016 0.000 1.111 102 D CA -1.922 52.092 54.000 0.024 0.000 0.941 102 D CB 0.744 41.581 40.800 0.061 0.000 1.169 102 D HN -0.112 nan 8.370 nan 0.000 0.441 103 P HA -0.226 nan 4.420 nan 0.000 0.217 103 P C 0.899 178.170 177.300 -0.048 0.000 1.151 103 P CA 1.466 64.546 63.100 -0.033 0.000 0.849 103 P CB 0.375 32.058 31.700 -0.028 0.000 0.787 104 Q N -0.727 119.040 119.800 -0.055 0.000 2.167 104 Q HA 0.033 4.376 4.340 0.004 0.000 0.202 104 Q C 1.565 177.501 176.000 -0.106 0.000 0.970 104 Q CA 0.923 56.685 55.803 -0.069 0.000 0.855 104 Q CB -0.487 28.207 28.738 -0.073 0.000 0.911 104 Q HN 0.327 nan 8.270 nan 0.000 0.438 105 G N 1.187 109.918 108.800 -0.116 0.000 2.550 105 G HA2 -0.376 3.586 3.960 0.004 0.000 0.277 105 G HA3 -0.376 3.586 3.960 0.004 0.000 0.277 105 G C 0.502 175.276 174.900 -0.210 0.000 1.190 105 G CA 0.142 45.148 45.100 -0.156 0.000 0.971 105 G HN 0.347 nan 8.290 nan 0.000 0.559 106 I N 1.738 122.076 120.570 -0.386 0.000 2.567 106 I HA 0.014 4.187 4.170 0.004 0.000 0.257 106 I C 2.615 178.503 176.117 -0.381 0.000 1.184 106 I CA 1.916 62.870 61.300 -0.576 0.000 1.451 106 I CB -0.233 36.993 38.000 -1.290 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.441 107 R N 0.230 120.574 120.500 -0.259 0.000 2.285 107 R HA 0.010 4.353 4.340 0.004 0.000 0.213 107 R C 2.250 178.583 176.300 0.054 0.000 1.068 107 R CA 0.793 56.911 56.100 0.030 0.000 1.004 107 R CB -0.431 29.899 30.300 0.050 0.000 0.873 107 R HN 0.447 nan 8.270 nan 0.000 0.467 108 A N 0.680 123.457 122.820 -0.071 0.000 2.024 108 A HA -0.142 4.180 4.320 0.004 0.000 0.220 108 A C 0.348 177.826 177.584 -0.176 0.000 1.164 108 A CA 0.725 52.635 52.037 -0.212 0.000 0.643 108 A CB -0.204 18.493 19.000 -0.504 0.000 0.806 108 A HN 0.295 nan 8.150 nan 0.000 0.451 109 W N -0.011 121.310 121.300 0.035 0.000 2.316 109 W HA 0.381 5.044 4.660 0.004 0.000 0.308 109 W C 0.728 177.337 176.519 0.150 0.000 1.106 109 W CA -0.845 56.562 57.345 0.104 0.000 1.262 109 W CB 1.144 30.675 29.460 0.119 0.000 1.233 109 W HN -0.019 nan 8.180 nan 0.000 0.447 110 V N 3.889 123.981 119.914 0.296 0.000 2.332 110 V HA -0.344 3.778 4.120 0.004 0.000 0.248 110 V C 2.340 178.554 176.094 0.199 0.000 1.055 110 V CA 2.639 65.064 62.300 0.207 0.000 1.038 110 V CB -1.101 30.802 31.823 0.134 0.000 0.651 110 V HN 0.733 nan 8.190 nan 0.000 0.450 111 A N -0.948 122.011 122.820 0.232 0.000 1.978 111 A HA -0.302 4.020 4.320 0.004 0.000 0.220 111 A C 1.935 179.584 177.584 0.108 0.000 1.170 111 A CA 2.027 54.151 52.037 0.145 0.000 0.636 111 A CB -0.931 18.184 19.000 0.193 0.000 0.810 111 A HN 0.766 nan 8.150 nan 0.000 0.448 112 W N 0.675 122.018 121.300 0.071 0.000 2.358 112 W HA -0.205 4.457 4.660 0.004 0.000 0.303 112 W C 2.260 178.764 176.519 -0.024 0.000 1.208 112 W CA 2.061 59.411 57.345 0.009 0.000 1.274 112 W CB -0.159 29.315 29.460 0.023 0.000 1.138 112 W HN 0.268 nan 8.180 nan 0.000 0.515 113 R N 0.120 120.648 120.500 0.046 0.000 2.081 113 R HA -0.171 4.172 4.340 0.004 0.000 0.235 113 R C 1.974 178.122 176.300 -0.253 0.000 1.131 113 R CA 1.949 57.964 56.100 -0.142 0.000 0.960 113 R CB -0.706 29.636 30.300 0.071 0.000 0.856 113 R HN 0.188 nan 8.270 nan 0.000 0.436 114 N N 0.046 118.636 118.700 -0.183 0.000 2.171 114 N HA -0.088 4.655 4.740 0.004 0.000 0.184 114 N C 1.323 176.630 175.510 -0.338 0.000 1.021 114 N CA 1.129 54.048 53.050 -0.218 0.000 0.854 114 N CB 0.038 38.421 38.487 -0.172 0.000 0.994 114 N HN 0.186 nan 8.380 nan 0.000 0.426 115 R N -0.787 119.452 120.500 -0.434 0.000 2.307 115 R HA 0.334 4.677 4.340 0.004 0.000 0.200 115 R C 1.184 177.212 176.300 -0.455 0.000 0.893 115 R CA 0.189 55.935 56.100 -0.591 0.000 1.042 115 R CB -0.236 29.400 30.300 -1.108 0.000 1.059 115 R HN 0.261 nan 8.270 nan 0.000 0.530 116 c N 0.147 118.410 118.600 -0.561 0.000 2.683 116 c HA 0.190 4.763 4.570 0.004 0.000 0.491 116 c C 1.242 174.893 174.090 -0.730 0.000 1.342 116 c CA -0.473 55.510 56.329 -0.576 0.000 2.476 116 c CB 0.049 42.155 42.510 -0.674 0.000 3.150 116 c HN 0.411 nan 8.230 nan 0.000 0.551 117 Q N 2.153 121.223 119.800 -1.216 0.000 2.283 117 Q HA -0.018 4.324 4.340 0.004 0.000 0.301 117 Q C 0.051 175.810 176.000 -0.403 0.000 1.063 117 Q CA 1.046 56.258 55.803 -0.984 0.000 0.952 117 Q CB -0.115 28.030 28.738 -0.989 0.000 1.166 117 Q HN 0.687 nan 8.270 nan 0.000 0.381 118 N N 1.478 120.051 118.700 -0.212 0.000 2.741 118 N HA -0.245 4.497 4.740 0.004 0.000 0.251 118 N C -0.960 174.496 175.510 -0.090 0.000 1.112 118 N CA 0.730 53.716 53.050 -0.107 0.000 0.750 118 N CB -0.496 37.932 38.487 -0.098 0.000 1.119 118 N HN 0.566 nan 8.380 nan 0.000 0.561 119 R N 0.149 120.592 120.500 -0.095 0.000 2.923 119 R HA 0.321 4.664 4.340 0.004 0.000 0.252 119 R C -0.719 175.589 176.300 0.013 0.000 1.130 119 R CA -0.859 55.215 56.100 -0.044 0.000 1.043 119 R CB 0.729 30.998 30.300 -0.052 0.000 1.205 119 R HN -0.045 nan 8.270 nan 0.000 0.495 120 D N 1.684 122.105 120.400 0.035 0.000 2.393 120 D HA 0.062 4.704 4.640 0.004 0.000 0.232 120 D C 0.734 177.102 176.300 0.114 0.000 1.192 120 D CA -0.221 53.813 54.000 0.056 0.000 0.882 120 D CB 1.152 41.971 40.800 0.032 0.000 1.038 120 D HN 0.375 nan 8.370 nan 0.000 0.499 121 V N 1.967 121.982 119.914 0.168 0.000 3.647 121 V HA 0.177 4.300 4.120 0.004 0.000 0.279 121 V C 1.957 178.232 176.094 0.303 0.000 1.314 121 V CA 0.029 62.532 62.300 0.337 0.000 1.125 121 V CB -0.484 31.528 31.823 0.315 0.000 0.907 121 V HN 0.293 nan 8.190 nan 0.000 0.434 122 R N 1.946 122.536 120.500 0.151 0.000 2.117 122 R HA -0.254 4.089 4.340 0.004 0.000 0.243 122 R C 2.440 178.783 176.300 0.071 0.000 1.143 122 R CA 2.335 58.498 56.100 0.106 0.000 0.968 122 R CB -0.532 29.804 30.300 0.060 0.000 0.863 122 R HN 0.882 nan 8.270 nan 0.000 0.444 123 Q N -0.288 119.501 119.800 -0.017 0.000 2.217 123 Q HA -0.241 4.102 4.340 0.004 0.000 0.209 123 Q C 1.234 177.146 176.000 -0.147 0.000 0.988 123 Q CA 1.891 57.613 55.803 -0.135 0.000 0.878 123 Q CB -0.590 27.980 28.738 -0.280 0.000 0.909 123 Q HN 0.449 nan 8.270 nan 0.000 0.424 124 Y N 0.917 121.267 120.300 0.084 0.000 2.352 124 Y HA -0.073 4.479 4.550 0.003 0.000 0.292 124 Y C 2.213 178.152 175.900 0.064 0.000 1.136 124 Y CA 1.166 59.323 58.100 0.096 0.000 1.227 124 Y CB 0.256 38.797 38.460 0.134 0.000 0.991 124 Y HN 0.265 nan 8.280 nan 0.000 0.545 125 V N -3.947 116.073 119.914 0.177 0.000 3.477 125 V HA 0.210 4.332 4.120 0.004 0.000 0.297 125 V C 0.371 176.502 176.094 0.062 0.000 1.433 125 V CA -0.379 61.986 62.300 0.108 0.000 1.052 125 V CB -0.108 31.781 31.823 0.109 0.000 0.895 125 V HN -0.059 nan 8.190 nan 0.000 0.438 126 Q N 1.991 121.820 119.800 0.047 0.000 2.286 126 Q HA 0.348 4.691 4.340 0.004 0.000 0.290 126 Q C 1.460 177.470 176.000 0.018 0.000 1.049 126 Q CA 1.496 57.315 55.803 0.026 0.000 0.923 126 Q CB 0.541 29.286 28.738 0.011 0.000 1.183 126 Q HN 1.018 nan 8.270 nan 0.000 0.383 127 G N 1.880 110.690 108.800 0.016 0.000 2.179 127 G HA2 -0.325 3.638 3.960 0.004 0.000 0.260 127 G HA3 -0.325 3.638 3.960 0.004 0.000 0.260 127 G C 0.779 175.685 174.900 0.011 0.000 0.977 127 G CA 0.246 45.353 45.100 0.011 0.000 0.641 127 G HN 0.666 nan 8.290 nan 0.000 0.533 128 c N 0.640 119.248 118.600 0.015 0.000 2.618 128 c HA 0.531 5.103 4.570 0.004 0.000 0.264 128 c C 2.319 176.415 174.090 0.010 0.000 1.334 128 c CA 0.612 56.947 56.329 0.010 0.000 1.731 128 c CB -0.979 41.537 42.510 0.010 0.000 1.852 128 c HN 2.088 nan 8.230 nan 0.000 0.566 129 G N 1.176 109.984 108.800 0.013 0.000 2.160 129 G HA2 -0.147 3.816 3.960 0.004 0.000 0.244 129 G HA3 -0.147 3.816 3.960 0.004 0.000 0.244 129 G C 0.010 174.919 174.900 0.014 0.000 1.022 129 G CA 0.599 45.706 45.100 0.012 0.000 0.741 129 G HN 0.973 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.926 119.914 0.019 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.837 31.823 0.024 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556