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 1ge4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQARD 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 0.000 176.556 176.600 -0.074 0.000 0.988 1 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 1 K CB 0.000 32.334 32.500 -0.277 0.000 1.064 2 V N 5.071 124.942 119.914 -0.072 0.000 2.311 2 V HA 0.392 4.515 4.120 0.004 0.000 0.275 2 V C -0.270 175.836 176.094 0.020 0.000 1.022 2 V CA -0.565 61.756 62.300 0.035 0.000 0.830 2 V CB 0.156 32.001 31.823 0.036 0.000 1.012 2 V HN 0.569 nan 8.190 nan 0.000 0.452 3 F N 2.527 122.488 119.950 0.019 0.000 2.496 3 F HA 0.229 4.759 4.527 0.004 0.000 0.344 3 F C 1.217 176.996 175.800 -0.036 0.000 1.155 3 F CA 0.166 58.141 58.000 -0.041 0.000 1.302 3 F CB 0.615 39.539 39.000 -0.126 0.000 1.159 3 F HN 0.458 nan 8.300 nan 0.000 0.595 4 E N 1.753 122.031 120.200 0.130 0.000 2.319 4 E HA 0.163 4.516 4.350 0.004 0.000 0.268 4 E C 0.963 177.528 176.600 -0.059 0.000 1.050 4 E CA -0.599 55.835 56.400 0.056 0.000 0.878 4 E CB 1.234 30.952 29.700 0.030 0.000 1.066 4 E HN 0.553 nan 8.360 nan 0.000 0.406 5 R N 1.479 121.922 120.500 -0.096 0.000 2.154 5 R HA -0.247 4.096 4.340 0.004 0.000 0.236 5 R C 1.858 178.049 176.300 -0.181 0.000 1.121 5 R CA 2.507 58.467 56.100 -0.234 0.000 0.915 5 R CB -0.554 29.735 30.300 -0.018 0.000 0.856 5 R HN 0.675 nan 8.270 nan 0.000 0.431 6 c N 0.547 119.106 118.600 -0.068 0.000 2.419 6 c HA -0.039 4.534 4.570 0.004 0.000 0.281 6 c C 2.556 176.624 174.090 -0.037 0.000 1.336 6 c CA 0.770 57.074 56.329 -0.042 0.000 1.770 6 c CB -0.930 41.572 42.510 -0.013 0.000 1.929 6 c HN 0.669 nan 8.230 nan 0.000 0.509 7 E N 0.707 120.902 120.200 -0.009 0.000 2.051 7 E HA -0.247 4.106 4.350 0.004 0.000 0.192 7 E C 2.063 178.689 176.600 0.042 0.000 0.991 7 E CA 1.222 57.656 56.400 0.057 0.000 0.799 7 E CB -0.208 29.567 29.700 0.125 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N 0.913 122.088 121.223 -0.080 0.000 2.056 8 L HA -0.061 4.282 4.340 0.004 0.000 0.207 8 L C 2.299 179.000 176.870 -0.281 0.000 1.078 8 L CA 2.120 56.717 54.840 -0.405 0.000 0.749 8 L CB -0.717 40.931 42.059 -0.685 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.277 122.435 122.820 -0.180 0.000 1.908 9 A HA -0.235 4.088 4.320 0.004 0.000 0.218 9 A C 2.432 179.978 177.584 -0.064 0.000 1.181 9 A CA 1.948 53.929 52.037 -0.093 0.000 0.627 9 A CB -0.556 18.420 19.000 -0.039 0.000 0.818 9 A HN 0.517 nan 8.150 nan 0.000 0.445 10 R N -1.141 119.329 120.500 -0.050 0.000 2.092 10 R HA -0.063 4.280 4.340 0.004 0.000 0.231 10 R C 2.248 178.524 176.300 -0.040 0.000 1.119 10 R CA 1.663 57.746 56.100 -0.028 0.000 0.970 10 R CB -0.676 29.619 30.300 -0.009 0.000 0.864 10 R HN 0.534 nan 8.270 nan 0.000 0.440 11 T N 1.731 116.249 114.554 -0.059 0.000 2.746 11 T HA -0.078 4.274 4.350 0.004 0.000 0.267 11 T C 1.899 176.530 174.700 -0.115 0.000 1.039 11 T CA 1.006 63.066 62.100 -0.066 0.000 1.142 11 T CB -0.112 68.718 68.868 -0.063 0.000 0.866 11 T HN 0.124 nan 8.240 nan 0.000 0.444 12 L N 0.529 121.657 121.223 -0.159 0.000 2.056 12 L HA -0.061 4.281 4.340 0.004 0.000 0.207 12 L C 2.707 179.504 176.870 -0.121 0.000 1.078 12 L CA 1.288 56.027 54.840 -0.170 0.000 0.749 12 L CB -0.439 41.521 42.059 -0.165 0.000 0.901 12 L HN 0.207 nan 8.230 nan 0.000 0.433 13 K N 0.368 120.727 120.400 -0.068 0.000 2.057 13 K HA -0.222 4.100 4.320 0.004 0.000 0.207 13 K C 2.319 178.897 176.600 -0.036 0.000 1.049 13 K CA 1.371 57.638 56.287 -0.032 0.000 0.931 13 K CB -0.001 32.494 32.500 -0.008 0.000 0.714 13 K HN 0.069 nan 8.250 nan 0.000 0.440 14 R N 0.270 120.746 120.500 -0.040 0.000 2.120 14 R HA -0.015 4.327 4.340 0.004 0.000 0.234 14 R C 1.788 178.059 176.300 -0.047 0.000 1.123 14 R CA 0.989 57.070 56.100 -0.032 0.000 0.975 14 R CB -0.030 30.256 30.300 -0.025 0.000 0.866 14 R HN 0.215 nan 8.270 nan 0.000 0.446 15 L N -0.387 120.789 121.223 -0.078 0.000 2.627 15 L HA 0.170 4.512 4.340 0.004 0.000 0.233 15 L C 0.852 177.647 176.870 -0.125 0.000 1.144 15 L CA 0.429 55.206 54.840 -0.105 0.000 0.892 15 L CB 0.343 42.319 42.059 -0.139 0.000 1.039 15 L HN 0.480 nan 8.230 nan 0.000 0.442 16 G N -0.467 108.282 108.800 -0.085 0.000 2.182 16 G HA2 -0.276 3.686 3.960 0.004 0.000 0.248 16 G HA3 -0.276 3.686 3.960 0.004 0.000 0.248 16 G C 0.735 175.601 174.900 -0.056 0.000 1.042 16 G CA 0.170 45.242 45.100 -0.046 0.000 0.775 16 G HN 0.147 nan 8.290 nan 0.000 0.501 17 M N 0.002 119.525 119.600 -0.129 0.000 2.514 17 M HA 0.145 4.628 4.480 0.004 0.000 0.258 17 M C 0.834 177.216 176.300 0.136 0.000 1.119 17 M CA 0.146 55.331 55.300 -0.191 0.000 1.111 17 M CB -0.375 31.862 32.600 -0.606 0.000 1.390 17 M HN 0.253 nan 8.290 nan 0.000 0.475 18 D N 1.200 121.674 120.400 0.122 0.000 2.349 18 D HA 0.294 4.937 4.640 0.004 0.000 0.266 18 D C 1.195 177.605 176.300 0.183 0.000 1.293 18 D CA 1.208 55.312 54.000 0.173 0.000 0.926 18 D CB 0.193 41.054 40.800 0.102 0.000 1.090 18 D HN 0.573 nan 8.370 nan 0.000 0.502 19 G N 3.673 112.604 108.800 0.218 0.000 2.159 19 G HA2 -0.339 3.624 3.960 0.004 0.000 0.256 19 G HA3 -0.339 3.624 3.960 0.004 0.000 0.256 19 G C 0.307 175.303 174.900 0.159 0.000 0.977 19 G CA 0.193 45.380 45.100 0.144 0.000 0.652 19 G HN 0.601 nan 8.290 nan 0.000 0.531 20 Y N 2.450 122.861 120.300 0.185 0.000 2.729 20 Y HA 0.327 4.879 4.550 0.004 0.000 0.331 20 Y C 1.523 177.504 175.900 0.135 0.000 1.208 20 Y CA 0.465 58.660 58.100 0.158 0.000 1.521 20 Y CB 0.344 38.911 38.460 0.178 0.000 1.233 20 Y HN 0.356 nan 8.280 nan 0.000 0.539 21 R N 4.131 124.322 120.500 -0.515 0.000 3.405 21 R HA -0.218 4.125 4.340 0.004 0.000 0.258 21 R C 1.031 177.244 176.300 -0.145 0.000 1.030 21 R CA 0.983 56.884 56.100 -0.332 0.000 0.691 21 R CB -2.244 27.884 30.300 -0.286 0.000 1.093 21 R HN 1.412 nan 8.270 nan 0.000 0.448 22 G N -0.599 108.143 108.800 -0.096 0.000 2.162 22 G HA2 -0.331 3.632 3.960 0.004 0.000 0.260 22 G HA3 -0.331 3.632 3.960 0.004 0.000 0.260 22 G C 0.273 175.132 174.900 -0.068 0.000 0.976 22 G CA 0.411 45.473 45.100 -0.064 0.000 0.655 22 G HN 0.447 nan 8.290 nan 0.000 0.533 23 I N 2.428 122.960 120.570 -0.062 0.000 2.304 23 I HA 0.400 4.572 4.170 0.004 0.000 0.291 23 I C 1.154 177.244 176.117 -0.044 0.000 1.018 23 I CA -0.264 60.920 61.300 -0.195 0.000 1.260 23 I CB 1.496 39.152 38.000 -0.572 0.000 1.390 23 I HN 0.307 nan 8.210 nan 0.000 0.475 24 S N 5.616 121.291 115.700 -0.040 0.000 2.579 24 S HA 0.074 4.547 4.470 0.004 0.000 0.275 24 S C 1.008 175.699 174.600 0.151 0.000 1.345 24 S CA -0.645 57.597 58.200 0.069 0.000 1.031 24 S CB 1.153 64.389 63.200 0.061 0.000 0.892 24 S HN 0.622 nan 8.310 nan 0.000 0.529 25 L N 2.644 124.005 121.223 0.229 0.000 2.043 25 L HA -0.020 4.323 4.340 0.004 0.000 0.212 25 L C 2.621 179.627 176.870 0.226 0.000 1.075 25 L CA 2.446 57.458 54.840 0.286 0.000 0.752 25 L CB -1.600 40.561 42.059 0.169 0.000 0.891 25 L HN 0.969 nan 8.230 nan 0.000 0.432 26 A N -0.800 122.118 122.820 0.163 0.000 1.972 26 A HA -0.215 4.107 4.320 0.004 0.000 0.219 26 A C 2.133 179.782 177.584 0.108 0.000 1.169 26 A CA 1.824 53.961 52.037 0.167 0.000 0.635 26 A CB -0.711 18.398 19.000 0.181 0.000 0.810 26 A HN 0.636 nan 8.150 nan 0.000 0.446 27 N N -1.116 117.629 118.700 0.076 0.000 2.171 27 N HA -0.156 4.586 4.740 0.004 0.000 0.184 27 N C 1.628 177.136 175.510 -0.004 0.000 1.021 27 N CA 1.342 54.431 53.050 0.066 0.000 0.854 27 N CB -0.349 38.142 38.487 0.008 0.000 0.994 27 N HN 0.779 nan 8.380 nan 0.000 0.426 28 W N 1.195 122.488 121.300 -0.013 0.000 2.363 28 W HA 0.002 4.664 4.660 0.004 0.000 0.296 28 W C 2.420 178.947 176.519 0.014 0.000 1.212 28 W CA 0.136 57.441 57.345 -0.067 0.000 1.260 28 W CB -0.122 29.293 29.460 -0.075 0.000 1.131 28 W HN 0.002 nan 8.180 nan 0.000 0.530 29 M N -0.755 118.978 119.600 0.222 0.000 2.086 29 M HA -0.197 4.286 4.480 0.004 0.000 0.261 29 M C 2.237 178.500 176.300 -0.061 0.000 1.067 29 M CA 1.272 56.652 55.300 0.134 0.000 1.116 29 M CB -1.951 30.737 32.600 0.146 0.000 1.348 29 M HN 0.196 nan 8.290 nan 0.000 0.407 30 c N 0.635 118.992 118.600 -0.404 0.000 2.425 30 c HA -0.158 4.414 4.570 0.004 0.000 0.277 30 c C 2.826 176.874 174.090 -0.071 0.000 1.280 30 c CA 0.874 56.783 56.329 -0.701 0.000 1.744 30 c CB -1.266 40.903 42.510 -0.567 0.000 1.989 30 c HN 0.528 nan 8.230 nan 0.000 0.491 31 L N 2.041 123.311 121.223 0.077 0.000 1.994 31 L HA 0.077 4.420 4.340 0.004 0.000 0.208 31 L C 2.674 179.609 176.870 0.109 0.000 1.071 31 L CA 2.692 57.601 54.840 0.115 0.000 0.745 31 L CB -1.011 41.013 42.059 -0.059 0.000 0.892 31 L HN 0.320 nan 8.230 nan 0.000 0.431 32 A N -0.475 122.456 122.820 0.185 0.000 1.933 32 A HA -0.257 4.065 4.320 0.004 0.000 0.218 32 A C 2.314 179.858 177.584 -0.067 0.000 1.175 32 A CA 1.975 54.079 52.037 0.112 0.000 0.628 32 A CB -0.656 18.424 19.000 0.132 0.000 0.814 32 A HN 0.507 nan 8.150 nan 0.000 0.444 33 K N -0.755 119.527 120.400 -0.195 0.000 2.026 33 K HA -0.174 4.149 4.320 0.004 0.000 0.208 33 K C 1.568 177.785 176.600 -0.639 0.000 1.048 33 K CA 1.987 57.814 56.287 -0.766 0.000 0.929 33 K CB -0.631 31.488 32.500 -0.634 0.000 0.713 33 K HN 0.630 nan 8.250 nan 0.000 0.439 34 W N 1.037 122.264 121.300 -0.121 0.000 2.518 34 W HA 0.061 4.722 4.660 0.002 0.000 0.273 34 W C 2.087 178.590 176.519 -0.027 0.000 1.247 34 W CA 0.243 57.551 57.345 -0.061 0.000 1.288 34 W CB 0.215 29.654 29.460 -0.034 0.000 1.107 34 W HN 0.097 nan 8.180 nan 0.000 0.586 35 E N -0.273 120.018 120.200 0.153 0.000 2.072 35 E HA -0.115 4.237 4.350 0.004 0.000 0.190 35 E C 1.940 178.583 176.600 0.071 0.000 0.982 35 E CA 1.827 58.311 56.400 0.140 0.000 0.803 35 E CB -0.433 29.350 29.700 0.138 0.000 0.755 35 E HN 0.325 nan 8.360 nan 0.000 0.453 36 S N -2.465 113.225 115.700 -0.018 0.000 2.817 36 S HA 0.322 4.795 4.470 0.004 0.000 0.262 36 S C 1.247 175.777 174.600 -0.116 0.000 1.051 36 S CA 0.468 58.645 58.200 -0.039 0.000 1.185 36 S CB 0.973 64.164 63.200 -0.015 0.000 1.152 36 S HN 0.238 nan 8.310 nan 0.000 0.653 37 G N 1.508 110.139 108.800 -0.281 0.000 2.198 37 G HA2 -0.317 3.645 3.960 0.004 0.000 0.257 37 G HA3 -0.317 3.645 3.960 0.004 0.000 0.257 37 G C 0.242 174.973 174.900 -0.282 0.000 1.042 37 G CA 0.008 44.857 45.100 -0.419 0.000 0.791 37 G HN 1.052 nan 8.290 nan 0.000 0.502 38 Y N -3.011 117.249 120.300 -0.067 0.000 3.689 38 Y HA -0.247 4.306 4.550 0.006 0.000 0.221 38 Y C 0.918 176.847 175.900 0.047 0.000 1.247 38 Y CA 0.458 58.537 58.100 -0.035 0.000 1.671 38 Y CB -1.747 36.726 38.460 0.023 0.000 1.521 38 Y HN 0.568 nan 8.280 nan 0.000 0.632 39 N N 1.107 119.871 118.700 0.107 0.000 2.469 39 N HA 0.203 4.945 4.740 0.004 0.000 0.253 39 N C 0.846 176.396 175.510 0.067 0.000 0.970 39 N CA 0.195 53.297 53.050 0.086 0.000 0.940 39 N CB 1.292 39.801 38.487 0.038 0.000 1.128 39 N HN 0.227 nan 8.380 nan 0.000 0.503 40 T N 0.911 115.521 114.554 0.093 0.000 2.995 40 T HA -0.126 4.227 4.350 0.004 0.000 0.269 40 T C 1.357 176.098 174.700 0.069 0.000 1.091 40 T CA 0.851 62.995 62.100 0.073 0.000 1.128 40 T CB -0.078 68.852 68.868 0.104 0.000 0.891 40 T HN 0.672 nan 8.240 nan 0.000 0.492 41 R N 1.294 121.829 120.500 0.058 0.000 2.334 41 R HA 0.574 4.917 4.340 0.004 0.000 0.216 41 R C 0.777 177.116 176.300 0.065 0.000 0.905 41 R CA -0.039 56.099 56.100 0.064 0.000 1.064 41 R CB -0.203 30.122 30.300 0.043 0.000 1.046 41 R HN 0.315 nan 8.270 nan 0.000 0.508 42 A N 1.716 124.570 122.820 0.057 0.000 2.511 42 A HA 0.285 4.608 4.320 0.004 0.000 0.242 42 A C 0.129 177.736 177.584 0.039 0.000 1.069 42 A CA 0.485 52.548 52.037 0.043 0.000 0.763 42 A CB 0.238 19.261 19.000 0.037 0.000 1.001 42 A HN 0.561 nan 8.150 nan 0.000 0.498 43 T N -0.167 114.387 114.554 -0.000 0.000 2.903 43 T HA 0.645 4.998 4.350 0.004 0.000 0.299 43 T C -0.902 173.764 174.700 -0.056 0.000 1.093 43 T CA -0.886 61.160 62.100 -0.090 0.000 1.002 43 T CB 1.595 70.380 68.868 -0.139 0.000 1.127 43 T HN 0.619 nan 8.240 nan 0.000 0.488 44 N N 0.594 119.243 118.700 -0.085 0.000 2.500 44 N HA 0.345 5.088 4.740 0.004 0.000 0.291 44 N C -1.935 173.583 175.510 0.014 0.000 1.092 44 N CA -0.651 52.397 53.050 -0.003 0.000 0.890 44 N CB 1.407 39.907 38.487 0.023 0.000 1.466 44 N HN 0.798 nan 8.380 nan 0.000 0.507 45 Y N 3.002 123.262 120.300 -0.067 0.000 2.335 45 Y HA 0.378 4.930 4.550 0.003 0.000 0.331 45 Y C -0.343 175.548 175.900 -0.016 0.000 1.094 45 Y CA -0.370 57.700 58.100 -0.050 0.000 1.253 45 Y CB 0.663 39.102 38.460 -0.034 0.000 1.203 45 Y HN 0.465 nan 8.280 nan 0.000 0.508 46 N N 6.112 124.444 118.700 -0.613 0.000 2.801 46 N HA 0.176 4.919 4.740 0.004 0.000 0.235 46 N C 0.560 175.603 175.510 -0.777 0.000 1.069 46 N CA 0.318 53.083 53.050 -0.475 0.000 0.946 46 N CB 1.533 39.872 38.487 -0.248 0.000 1.212 46 N HN 0.895 nan 8.380 nan 0.000 0.509 47 A N 1.771 124.215 122.820 -0.626 0.000 1.986 47 A HA -0.145 4.178 4.320 0.004 0.000 0.220 47 A C 2.111 179.581 177.584 -0.191 0.000 1.171 47 A CA 2.063 53.892 52.037 -0.346 0.000 0.640 47 A CB -0.675 18.323 19.000 -0.002 0.000 0.811 47 A HN 0.574 nan 8.150 nan 0.000 0.451 48 G N 0.028 108.731 108.800 -0.161 0.000 2.432 48 G HA2 -0.164 3.798 3.960 0.004 0.000 0.219 48 G HA3 -0.164 3.798 3.960 0.004 0.000 0.219 48 G C 0.942 175.789 174.900 -0.088 0.000 1.135 48 G CA 1.495 46.541 45.100 -0.089 0.000 0.767 48 G HN 0.736 nan 8.290 nan 0.000 0.550 49 D N -2.256 118.062 120.400 -0.136 0.000 2.539 49 D HA 0.063 4.706 4.640 0.004 0.000 0.232 49 D C 1.016 177.252 176.300 -0.108 0.000 1.256 49 D CA -0.523 53.418 54.000 -0.098 0.000 0.810 49 D CB -0.327 40.427 40.800 -0.077 0.000 1.090 49 D HN 0.245 nan 8.370 nan 0.000 0.519 50 R N -0.099 120.292 120.500 -0.181 0.000 3.878 50 R HA -0.145 4.198 4.340 0.004 0.000 0.330 50 R C -0.085 176.208 176.300 -0.011 0.000 1.186 50 R CA 1.059 57.119 56.100 -0.065 0.000 0.885 50 R CB -2.774 27.574 30.300 0.081 0.000 1.377 50 R HN 0.508 nan 8.270 nan 0.000 0.523 51 S N -1.025 114.595 115.700 -0.133 0.000 2.722 51 S HA 0.746 5.218 4.470 0.004 0.000 0.292 51 S C 0.094 174.685 174.600 -0.016 0.000 1.135 51 S CA -0.548 57.636 58.200 -0.027 0.000 1.003 51 S CB 2.772 65.935 63.200 -0.061 0.000 1.067 51 S HN 0.095 nan 8.310 nan 0.000 0.546 52 T N 1.440 116.046 114.554 0.086 0.000 2.912 52 T HA 0.468 4.821 4.350 0.004 0.000 0.299 52 T C -1.762 172.893 174.700 -0.075 0.000 1.052 52 T CA -0.720 61.360 62.100 -0.033 0.000 0.996 52 T CB 1.433 70.211 68.868 -0.150 0.000 1.070 52 T HN 0.631 nan 8.240 nan 0.000 0.465 53 D N 1.794 122.117 120.400 -0.128 0.000 2.198 53 D HA 0.372 5.015 4.640 0.004 0.000 0.245 53 D C -0.870 175.360 176.300 -0.118 0.000 1.079 53 D CA 0.041 54.063 54.000 0.037 0.000 0.854 53 D CB 1.089 41.954 40.800 0.108 0.000 1.148 53 D HN 0.434 nan 8.370 nan 0.000 0.456 54 Y N 0.359 120.770 120.300 0.184 0.000 2.409 54 Y HA 0.487 5.041 4.550 0.006 0.000 0.343 54 Y C 1.196 177.184 175.900 0.146 0.000 0.973 54 Y CA -0.354 57.837 58.100 0.151 0.000 1.064 54 Y CB 2.117 40.662 38.460 0.142 0.000 1.207 54 Y HN 0.643 nan 8.280 nan 0.000 0.452 55 G N 2.039 110.989 108.800 0.250 0.000 2.693 55 G HA2 -0.317 3.646 3.960 0.004 0.000 0.226 55 G HA3 -0.317 3.646 3.960 0.004 0.000 0.226 55 G C 0.673 175.609 174.900 0.060 0.000 1.354 55 G CA 0.028 45.217 45.100 0.148 0.000 0.873 55 G HN 0.866 nan 8.290 nan 0.000 0.562 56 I N -0.519 120.006 120.570 -0.075 0.000 2.335 56 I HA -0.002 4.171 4.170 0.004 0.000 0.251 56 I C 2.065 177.986 176.117 -0.326 0.000 1.129 56 I CA 1.881 63.023 61.300 -0.262 0.000 1.402 56 I CB -0.150 37.569 38.000 -0.468 0.000 1.069 56 I HN 0.408 nan 8.210 nan 0.000 0.424 57 F N 0.167 120.157 119.950 0.066 0.000 2.695 57 F HA 0.187 4.717 4.527 0.005 0.000 0.303 57 F C 0.626 176.560 175.800 0.223 0.000 1.091 57 F CA -0.472 57.548 58.000 0.034 0.000 1.300 57 F CB 0.261 39.273 39.000 0.021 0.000 1.071 57 F HN -0.035 nan 8.300 nan 0.000 0.578 58 Q N 1.324 121.331 119.800 0.346 0.000 2.443 58 Q HA -0.205 4.138 4.340 0.004 0.000 0.337 58 Q C -0.290 175.991 176.000 0.469 0.000 1.401 58 Q CA 0.644 56.657 55.803 0.349 0.000 0.943 58 Q CB -1.847 27.064 28.738 0.289 0.000 1.177 58 Q HN 0.523 nan 8.270 nan 0.000 0.394 59 I N 1.188 122.045 120.570 0.479 0.000 2.496 59 I HA 0.049 4.222 4.170 0.004 0.000 0.285 59 I C 1.286 177.684 176.117 0.468 0.000 1.080 59 I CA 0.034 61.596 61.300 0.436 0.000 1.404 59 I CB 0.525 38.740 38.000 0.358 0.000 1.403 59 I HN 0.154 nan 8.210 nan 0.000 0.539 60 N N 4.012 123.010 118.700 0.497 0.000 2.514 60 N HA -0.002 4.741 4.740 0.004 0.000 0.277 60 N C 1.047 176.817 175.510 0.434 0.000 1.126 60 N CA -0.048 53.280 53.050 0.464 0.000 0.978 60 N CB 1.286 40.035 38.487 0.436 0.000 1.106 60 N HN 0.705 nan 8.380 nan 0.000 0.461 61 S N 3.439 119.330 115.700 0.319 0.000 2.474 61 S HA -0.120 4.353 4.470 0.004 0.000 0.235 61 S C 1.738 176.310 174.600 -0.047 0.000 0.997 61 S CA 0.453 58.770 58.200 0.195 0.000 0.949 61 S CB -0.039 63.338 63.200 0.295 0.000 0.766 61 S HN 0.704 nan 8.310 nan 0.000 0.517 62 R N 0.325 120.661 120.500 -0.274 0.000 2.120 62 R HA -0.092 4.250 4.340 0.004 0.000 0.234 62 R C 1.015 176.830 176.300 -0.808 0.000 1.123 62 R CA 1.819 57.515 56.100 -0.674 0.000 0.975 62 R CB -0.122 29.509 30.300 -1.115 0.000 0.866 62 R HN 0.711 nan 8.270 nan 0.000 0.446 63 Y N -4.767 115.343 120.300 -0.316 0.000 2.435 63 Y HA 0.252 4.804 4.550 0.004 0.000 0.270 63 Y C 1.054 176.506 175.900 -0.746 0.000 1.093 63 Y CA -1.100 56.605 58.100 -0.658 0.000 1.226 63 Y CB -0.398 37.413 38.460 -1.083 0.000 1.289 63 Y HN -0.022 nan 8.280 nan 0.000 0.529 64 W N 0.975 122.379 121.300 0.173 0.000 2.640 64 W HA 0.345 5.007 4.660 0.004 0.000 0.271 64 W C 0.510 177.044 176.519 0.024 0.000 1.218 64 W CA 0.204 57.596 57.345 0.079 0.000 1.382 64 W CB 0.237 29.754 29.460 0.094 0.000 1.067 64 W HN 0.060 nan 8.180 nan 0.000 0.590 65 c N -0.356 118.363 118.600 0.199 0.000 2.994 65 c HA 0.669 5.241 4.570 0.004 0.000 0.304 65 c C -0.586 173.511 174.090 0.012 0.000 1.273 65 c CA -1.362 55.014 56.329 0.079 0.000 1.537 65 c CB 0.955 43.481 42.510 0.027 0.000 2.001 65 c HN 0.171 nan 8.230 nan 0.000 0.471 66 N N 0.990 119.680 118.700 -0.017 0.000 2.419 66 N HA 0.484 5.227 4.740 0.004 0.000 0.277 66 N C 0.050 175.529 175.510 -0.051 0.000 1.006 66 N CA -0.067 52.971 53.050 -0.020 0.000 0.923 66 N CB 1.080 39.567 38.487 -0.001 0.000 1.140 66 N HN 0.870 nan 8.380 nan 0.000 0.488 67 D N 1.957 122.347 120.400 -0.017 0.000 2.503 67 D HA 0.193 4.836 4.640 0.004 0.000 0.218 67 D C 1.166 177.487 176.300 0.036 0.000 1.183 67 D CA 0.247 54.250 54.000 0.005 0.000 0.827 67 D CB -0.383 40.467 40.800 0.082 0.000 1.034 67 D HN 0.687 nan 8.370 nan 0.000 0.510 68 G N 2.147 110.960 108.800 0.023 0.000 2.322 68 G HA2 -0.453 3.510 3.960 0.004 0.000 0.264 68 G HA3 -0.453 3.510 3.960 0.004 0.000 0.264 68 G C 1.018 175.937 174.900 0.030 0.000 0.992 68 G CA 1.070 46.183 45.100 0.022 0.000 0.624 68 G HN 0.633 nan 8.290 nan 0.000 0.543 69 K N -0.191 120.240 120.400 0.052 0.000 2.358 69 K HA 0.371 4.694 4.320 0.004 0.000 0.200 69 K C 0.114 176.755 176.600 0.069 0.000 1.030 69 K CA 0.437 56.760 56.287 0.059 0.000 1.097 69 K CB 0.431 32.972 32.500 0.069 0.000 0.862 69 K HN 0.202 nan 8.250 nan 0.000 0.534 70 T N 3.993 118.579 114.554 0.055 0.000 2.743 70 T HA 0.280 4.633 4.350 0.004 0.000 0.293 70 T C -2.578 172.118 174.700 -0.007 0.000 0.945 70 T CA -1.503 60.616 62.100 0.032 0.000 1.030 70 T CB 1.343 70.220 68.868 0.014 0.000 0.912 70 T HN 0.037 nan 8.240 nan 0.000 0.483 71 P HA 0.216 nan 4.420 nan 0.000 0.264 71 P C 0.958 178.229 177.300 -0.048 0.000 1.193 71 P CA 0.284 63.371 63.100 -0.022 0.000 0.763 71 P CB 0.249 31.940 31.700 -0.015 0.000 0.810 72 G N 2.184 110.959 108.800 -0.041 0.000 2.422 72 G HA2 -0.105 3.858 3.960 0.004 0.000 0.301 72 G HA3 -0.105 3.858 3.960 0.004 0.000 0.301 72 G C 0.468 175.318 174.900 -0.083 0.000 0.981 72 G CA 0.225 45.294 45.100 -0.051 0.000 0.994 72 G HN 0.822 nan 8.290 nan 0.000 0.514 73 A N -1.402 121.363 122.820 -0.091 0.000 2.252 73 A HA 0.955 5.278 4.320 0.004 0.000 0.305 73 A C 0.672 178.193 177.584 -0.105 0.000 1.097 73 A CA 0.111 52.064 52.037 -0.139 0.000 0.849 73 A CB 1.480 20.398 19.000 -0.136 0.000 1.142 73 A HN 1.794 nan 8.150 nan 0.000 0.499 74 V N -1.660 118.174 119.914 -0.133 0.000 3.181 74 V HA 0.772 4.894 4.120 0.004 0.000 0.314 74 V C -0.435 175.610 176.094 -0.082 0.000 1.173 74 V CA -0.825 61.421 62.300 -0.090 0.000 1.052 74 V CB 2.006 33.772 31.823 -0.094 0.000 1.123 74 V HN 0.828 nan 8.190 nan 0.000 0.454 75 N N -0.139 118.539 118.700 -0.036 0.000 2.733 75 N HA 0.519 5.262 4.740 0.004 0.000 0.271 75 N C 0.547 176.038 175.510 -0.033 0.000 1.720 75 N CA 0.236 53.287 53.050 0.001 0.000 0.803 75 N CB 0.978 39.497 38.487 0.053 0.000 1.208 75 N HN 1.011 nan 8.380 nan 0.000 0.498 76 A N 0.089 122.844 122.820 -0.108 0.000 1.940 76 A HA -0.134 4.189 4.320 0.004 0.000 0.219 76 A C 1.931 179.273 177.584 -0.403 0.000 1.176 76 A CA 1.397 53.322 52.037 -0.186 0.000 0.631 76 A CB -0.601 18.334 19.000 -0.108 0.000 0.814 76 A HN 0.642 nan 8.150 nan 0.000 0.446 77 c N -1.653 116.880 118.600 -0.111 0.000 2.522 77 c HA 0.182 4.755 4.570 0.004 0.000 0.271 77 c C 0.658 174.658 174.090 -0.151 0.000 1.425 77 c CA 0.277 56.540 56.329 -0.110 0.000 1.751 77 c CB -2.127 40.435 42.510 0.087 0.000 1.775 77 c HN 0.810 nan 8.230 nan 0.000 0.557 78 H N -1.180 117.941 119.070 0.084 0.000 2.692 78 H HA -0.148 4.411 4.556 0.005 0.000 0.316 78 H C -0.447 174.904 175.328 0.038 0.000 1.176 78 H CA 0.129 56.206 56.048 0.048 0.000 1.142 78 H CB -1.801 27.986 29.762 0.040 0.000 1.475 78 H HN 0.461 nan 8.280 nan 0.000 0.423 79 L N -0.220 121.064 121.223 0.102 0.000 2.393 79 L HA 0.450 4.793 4.340 0.004 0.000 0.260 79 L C 0.325 177.207 176.870 0.020 0.000 1.002 79 L CA -0.924 53.951 54.840 0.058 0.000 0.818 79 L CB 2.170 44.257 42.059 0.046 0.000 1.369 79 L HN 0.210 nan 8.230 nan 0.000 0.412 80 S N -0.324 115.374 115.700 -0.004 0.000 2.580 80 S HA 0.073 4.545 4.470 0.004 0.000 0.274 80 S C 1.099 175.635 174.600 -0.107 0.000 1.329 80 S CA -0.640 57.533 58.200 -0.044 0.000 1.036 80 S CB 0.957 64.138 63.200 -0.033 0.000 0.919 80 S HN 0.721 nan 8.310 nan 0.000 0.515 81 c N 3.394 121.855 118.600 -0.231 0.000 2.419 81 c HA -0.020 4.552 4.570 0.004 0.000 0.283 81 c C 3.029 176.902 174.090 -0.361 0.000 1.373 81 c CA 1.001 57.034 56.329 -0.493 0.000 1.781 81 c CB -1.911 39.880 42.510 -1.199 0.000 1.886 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.076 116.665 115.700 -0.185 0.000 2.400 82 S HA -0.152 4.320 4.470 0.004 0.000 0.232 82 S C 2.006 176.593 174.600 -0.021 0.000 1.025 82 S CA 1.521 59.685 58.200 -0.061 0.000 0.993 82 S CB -0.234 62.951 63.200 -0.024 0.000 0.808 82 S HN 0.652 nan 8.310 nan 0.000 0.478 83 A N 0.948 123.751 122.820 -0.028 0.000 2.070 83 A HA 0.155 4.478 4.320 0.004 0.000 0.220 83 A C 1.892 179.492 177.584 0.026 0.000 1.159 83 A CA 0.961 53.001 52.037 0.005 0.000 0.656 83 A CB -0.516 18.489 19.000 0.008 0.000 0.800 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 L N -0.761 120.477 121.223 0.025 0.000 2.612 84 L HA 0.158 4.501 4.340 0.004 0.000 0.230 84 L C 0.872 177.812 176.870 0.117 0.000 1.140 84 L CA 0.125 55.016 54.840 0.085 0.000 0.896 84 L CB -0.100 42.035 42.059 0.126 0.000 1.065 84 L HN 0.343 nan 8.230 nan 0.000 0.447 85 L N -1.092 120.187 121.223 0.093 0.000 2.959 85 L HA 0.215 4.558 4.340 0.004 0.000 0.259 85 L C 0.500 177.410 176.870 0.067 0.000 1.185 85 L CA -0.150 54.753 54.840 0.105 0.000 0.998 85 L CB 0.292 42.428 42.059 0.129 0.000 1.337 85 L HN 0.262 nan 8.230 nan 0.000 0.555 86 Q N 0.177 120.009 119.800 0.053 0.000 2.368 86 Q HA 0.039 4.382 4.340 0.004 0.000 0.237 86 Q C 0.142 176.168 176.000 0.042 0.000 0.987 86 Q CA -0.454 55.372 55.803 0.038 0.000 0.896 86 Q CB 1.364 30.122 28.738 0.032 0.000 1.241 86 Q HN 0.017 nan 8.270 nan 0.000 0.485 87 D N 0.379 120.790 120.400 0.019 0.000 2.144 87 D HA -0.112 4.531 4.640 0.004 0.000 0.200 87 D C 0.245 176.576 176.300 0.052 0.000 0.978 87 D CA 0.960 54.960 54.000 -0.001 0.000 0.833 87 D CB 0.032 40.796 40.800 -0.060 0.000 0.961 87 D HN 0.376 nan 8.370 nan 0.000 0.470 88 N N 1.367 120.094 118.700 0.045 0.000 2.420 88 N HA -0.003 4.739 4.740 0.004 0.000 0.262 88 N C 0.930 176.482 175.510 0.070 0.000 1.144 88 N CA -0.073 53.016 53.050 0.064 0.000 0.952 88 N CB 0.644 39.150 38.487 0.032 0.000 1.081 88 N HN 0.159 nan 8.380 nan 0.000 0.480 89 I N 1.420 122.045 120.570 0.090 0.000 3.749 89 I HA 0.158 4.331 4.170 0.004 0.000 0.314 89 I C 1.518 177.635 176.117 0.001 0.000 1.267 89 I CA -0.231 61.087 61.300 0.031 0.000 1.169 89 I CB -0.058 37.915 38.000 -0.045 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 2.049 124.870 122.820 0.002 0.000 1.892 90 A HA -0.229 4.093 4.320 0.004 0.000 0.218 90 A C 1.938 179.511 177.584 -0.018 0.000 1.188 90 A CA 2.307 54.332 52.037 -0.020 0.000 0.631 90 A CB -0.603 18.389 19.000 -0.013 0.000 0.822 90 A HN 0.502 nan 8.150 nan 0.000 0.447 91 D N -0.126 120.277 120.400 0.005 0.000 2.117 91 D HA -0.030 4.613 4.640 0.004 0.000 0.198 91 D C 2.252 178.569 176.300 0.028 0.000 0.982 91 D CA 1.491 55.499 54.000 0.014 0.000 0.828 91 D CB -0.478 40.337 40.800 0.025 0.000 0.967 91 D HN 0.435 nan 8.370 nan 0.000 0.464 92 A N 0.685 123.538 122.820 0.055 0.000 1.933 92 A HA -0.123 4.200 4.320 0.004 0.000 0.218 92 A C 2.530 180.197 177.584 0.139 0.000 1.175 92 A CA 1.054 53.167 52.037 0.127 0.000 0.628 92 A CB -0.679 18.397 19.000 0.126 0.000 0.814 92 A HN 0.142 nan 8.150 nan 0.000 0.444 93 V N -0.280 119.665 119.914 0.050 0.000 2.358 93 V HA -0.209 3.914 4.120 0.004 0.000 0.246 93 V C 3.039 178.999 176.094 -0.223 0.000 1.047 93 V CA 1.778 64.016 62.300 -0.105 0.000 1.035 93 V CB -1.039 30.684 31.823 -0.167 0.000 0.658 93 V HN 0.614 nan 8.190 nan 0.000 0.452 94 A N -1.259 121.478 122.820 -0.138 0.000 1.902 94 A HA -0.295 4.028 4.320 0.004 0.000 0.217 94 A C 2.406 179.921 177.584 -0.115 0.000 1.181 94 A CA 2.148 54.102 52.037 -0.138 0.000 0.623 94 A CB -1.144 17.817 19.000 -0.064 0.000 0.818 94 A HN 0.602 nan 8.150 nan 0.000 0.443 95 c N -0.926 117.640 118.600 -0.057 0.000 2.466 95 c HA 0.185 4.758 4.570 0.004 0.000 0.278 95 c C 3.184 177.207 174.090 -0.113 0.000 1.288 95 c CA 0.999 57.308 56.329 -0.033 0.000 1.722 95 c CB -1.288 41.251 42.510 0.048 0.000 2.017 95 c HN 0.676 nan 8.230 nan 0.000 0.488 96 A N 0.332 123.076 122.820 -0.127 0.000 1.940 96 A HA -0.196 4.126 4.320 0.004 0.000 0.219 96 A C 2.203 179.711 177.584 -0.127 0.000 1.176 96 A CA 1.877 53.824 52.037 -0.151 0.000 0.631 96 A CB -0.575 18.047 19.000 -0.630 0.000 0.814 96 A HN 0.760 nan 8.150 nan 0.000 0.446 97 K N -0.976 119.250 120.400 -0.290 0.000 2.057 97 K HA -0.177 4.145 4.320 0.004 0.000 0.207 97 K C 2.338 178.943 176.600 0.009 0.000 1.049 97 K CA 1.516 57.633 56.287 -0.285 0.000 0.931 97 K CB -0.156 31.908 32.500 -0.727 0.000 0.714 97 K HN 0.342 nan 8.250 nan 0.000 0.440 98 R N 1.421 121.889 120.500 -0.053 0.000 2.091 98 R HA -0.119 4.224 4.340 0.004 0.000 0.238 98 R C 1.879 178.138 176.300 -0.069 0.000 1.136 98 R CA 1.458 57.563 56.100 0.009 0.000 0.959 98 R CB -0.852 29.468 30.300 0.033 0.000 0.856 98 R HN -0.019 nan 8.270 nan 0.000 0.437 99 V N 0.661 120.355 119.914 -0.368 0.000 2.287 99 V HA -0.248 3.875 4.120 0.004 0.000 0.248 99 V C 2.276 178.195 176.094 -0.293 0.000 1.053 99 V CA 1.946 63.780 62.300 -0.777 0.000 1.027 99 V CB -0.727 30.422 31.823 -1.122 0.000 0.646 99 V HN 0.473 nan 8.190 nan 0.000 0.447 100 V N -1.400 118.486 119.914 -0.046 0.000 3.305 100 V HA -0.022 4.101 4.120 0.004 0.000 0.269 100 V C 2.200 178.329 176.094 0.058 0.000 1.157 100 V CA 1.564 63.890 62.300 0.044 0.000 1.157 100 V CB -1.045 30.889 31.823 0.184 0.000 0.772 100 V HN 0.412 nan 8.190 nan 0.000 0.498 101 R N 0.228 120.781 120.500 0.089 0.000 2.235 101 R HA 0.023 4.366 4.340 0.004 0.000 0.213 101 R C 0.444 176.769 176.300 0.042 0.000 1.059 101 R CA 0.602 56.748 56.100 0.078 0.000 0.997 101 R CB -0.036 30.334 30.300 0.116 0.000 0.884 101 R HN 0.570 nan 8.270 nan 0.000 0.462 102 D N -0.256 120.168 120.400 0.040 0.000 2.358 102 D HA 0.032 4.675 4.640 0.004 0.000 0.244 102 D C -1.321 174.973 176.300 -0.010 0.000 1.163 102 D CA -1.796 52.225 54.000 0.035 0.000 0.945 102 D CB 0.694 41.543 40.800 0.082 0.000 1.152 102 D HN -0.063 nan 8.370 nan 0.000 0.451 103 P HA -0.215 nan 4.420 nan 0.000 0.216 103 P C 0.967 178.240 177.300 -0.046 0.000 1.154 103 P CA 1.426 64.508 63.100 -0.029 0.000 0.865 103 P CB 0.336 32.023 31.700 -0.022 0.000 0.789 104 Q N -0.672 119.095 119.800 -0.056 0.000 2.226 104 Q HA 0.011 4.353 4.340 0.004 0.000 0.204 104 Q C 1.481 177.413 176.000 -0.113 0.000 0.975 104 Q CA 0.869 56.627 55.803 -0.074 0.000 0.866 104 Q CB -0.512 28.175 28.738 -0.085 0.000 0.915 104 Q HN 0.311 nan 8.270 nan 0.000 0.440 105 G N 1.104 109.833 108.800 -0.119 0.000 2.566 105 G HA2 -0.381 3.582 3.960 0.004 0.000 0.280 105 G HA3 -0.381 3.582 3.960 0.004 0.000 0.280 105 G C 0.507 175.276 174.900 -0.219 0.000 1.225 105 G CA 0.163 45.170 45.100 -0.155 0.000 0.966 105 G HN 0.357 nan 8.290 nan 0.000 0.560 106 I N 1.650 121.982 120.570 -0.398 0.000 2.530 106 I HA -0.029 4.144 4.170 0.004 0.000 0.257 106 I C 2.652 178.496 176.117 -0.455 0.000 1.179 106 I CA 2.003 62.933 61.300 -0.617 0.000 1.440 106 I CB -0.289 36.904 38.000 -1.344 0.000 1.087 106 I HN 0.498 nan 8.210 nan 0.000 0.440 107 R N 0.247 120.551 120.500 -0.326 0.000 2.293 107 R HA -0.052 4.291 4.340 0.004 0.000 0.219 107 R C 2.257 178.571 176.300 0.024 0.000 1.091 107 R CA 0.804 56.893 56.100 -0.018 0.000 1.004 107 R CB -0.476 29.840 30.300 0.027 0.000 0.865 107 R HN 0.473 nan 8.270 nan 0.000 0.469 108 A N 0.797 123.556 122.820 -0.102 0.000 1.986 108 A HA -0.150 4.173 4.320 0.004 0.000 0.220 108 A C 0.425 177.892 177.584 -0.195 0.000 1.171 108 A CA 0.777 52.661 52.037 -0.256 0.000 0.640 108 A CB -0.253 18.382 19.000 -0.609 0.000 0.811 108 A HN 0.308 nan 8.150 nan 0.000 0.451 109 W N 0.054 121.352 121.300 -0.004 0.000 2.332 109 W HA 0.377 5.040 4.660 0.004 0.000 0.306 109 W C 0.676 177.280 176.519 0.142 0.000 1.149 109 W CA -0.741 56.653 57.345 0.082 0.000 1.271 109 W CB 1.070 30.592 29.460 0.104 0.000 1.243 109 W HN -0.004 nan 8.180 nan 0.000 0.459 110 V N 3.767 123.853 119.914 0.287 0.000 2.490 110 V HA -0.308 3.815 4.120 0.004 0.000 0.250 110 V C 2.299 178.509 176.094 0.193 0.000 1.061 110 V CA 2.394 64.816 62.300 0.205 0.000 1.064 110 V CB -0.976 30.922 31.823 0.125 0.000 0.670 110 V HN 0.728 nan 8.190 nan 0.000 0.461 111 A N -0.857 122.101 122.820 0.230 0.000 1.978 111 A HA -0.285 4.037 4.320 0.004 0.000 0.220 111 A C 1.936 179.592 177.584 0.119 0.000 1.170 111 A CA 1.892 54.017 52.037 0.147 0.000 0.636 111 A CB -0.847 18.275 19.000 0.204 0.000 0.810 111 A HN 0.757 nan 8.150 nan 0.000 0.448 112 W N 0.631 121.974 121.300 0.072 0.000 2.358 112 W HA -0.171 4.492 4.660 0.005 0.000 0.303 112 W C 2.267 178.771 176.519 -0.026 0.000 1.208 112 W CA 1.912 59.261 57.345 0.007 0.000 1.274 112 W CB -0.120 29.350 29.460 0.018 0.000 1.138 112 W HN 0.254 nan 8.180 nan 0.000 0.515 113 R N 0.200 120.797 120.500 0.161 0.000 2.081 113 R HA -0.186 4.157 4.340 0.004 0.000 0.235 113 R C 1.959 178.133 176.300 -0.209 0.000 1.131 113 R CA 1.961 58.037 56.100 -0.040 0.000 0.960 113 R CB -0.702 29.669 30.300 0.119 0.000 0.856 113 R HN 0.194 nan 8.270 nan 0.000 0.436 114 N N 0.369 118.974 118.700 -0.157 0.000 2.171 114 N HA -0.113 4.630 4.740 0.004 0.000 0.184 114 N C 1.116 176.428 175.510 -0.331 0.000 1.021 114 N CA 1.266 54.191 53.050 -0.208 0.000 0.854 114 N CB 0.014 38.400 38.487 -0.169 0.000 0.994 114 N HN 0.329 nan 8.380 nan 0.000 0.426 115 R N -1.129 119.113 120.500 -0.431 0.000 2.535 115 R HA 0.399 4.742 4.340 0.004 0.000 0.323 115 R C 0.468 176.502 176.300 -0.443 0.000 0.979 115 R CA 0.030 55.800 56.100 -0.550 0.000 1.120 115 R CB -0.217 29.438 30.300 -1.076 0.000 1.306 115 R HN 0.165 nan 8.270 nan 0.000 0.540 116 c N -0.108 118.138 118.600 -0.590 0.000 2.854 116 c HA 0.159 4.731 4.570 0.004 0.000 0.524 116 c C 1.063 174.651 174.090 -0.837 0.000 1.332 116 c CA -0.146 55.783 56.329 -0.665 0.000 2.553 116 c CB 0.155 42.117 42.510 -0.913 0.000 3.360 116 c HN 0.477 nan 8.230 nan 0.000 0.541 117 Q N 1.281 120.278 119.800 -1.338 0.000 2.283 117 Q HA 0.282 4.625 4.340 0.004 0.000 0.301 117 Q C 0.920 176.660 176.000 -0.434 0.000 1.063 117 Q CA 1.031 56.199 55.803 -1.059 0.000 0.952 117 Q CB 0.287 28.478 28.738 -0.912 0.000 1.166 117 Q HN 0.708 nan 8.270 nan 0.000 0.381 118 A N 3.223 125.902 122.820 -0.235 0.000 2.829 118 A HA -0.272 4.051 4.320 0.004 0.000 0.267 118 A C -0.316 177.205 177.584 -0.105 0.000 1.370 118 A CA 1.800 53.766 52.037 -0.119 0.000 0.900 118 A CB -1.265 17.676 19.000 -0.099 0.000 1.044 118 A HN 0.808 nan 8.150 nan 0.000 0.691 119 R N -0.675 119.752 120.500 -0.123 0.000 2.828 119 R HA 0.491 4.834 4.340 0.004 0.000 0.264 119 R C -0.630 175.666 176.300 -0.007 0.000 1.022 119 R CA -0.658 55.401 56.100 -0.068 0.000 1.021 119 R CB 0.589 30.839 30.300 -0.083 0.000 1.163 119 R HN 0.334 nan 8.270 nan 0.000 0.494 120 D N 1.779 122.191 120.400 0.020 0.000 2.374 120 D HA 0.054 4.697 4.640 0.004 0.000 0.240 120 D C 0.580 176.942 176.300 0.103 0.000 1.229 120 D CA -0.222 53.806 54.000 0.046 0.000 0.895 120 D CB 1.050 41.867 40.800 0.028 0.000 1.046 120 D HN 0.368 nan 8.370 nan 0.000 0.498 121 V N 1.877 121.882 119.914 0.153 0.000 3.342 121 V HA 0.252 4.375 4.120 0.004 0.000 0.322 121 V C 1.872 178.147 176.094 0.301 0.000 1.370 121 V CA -0.203 62.290 62.300 0.323 0.000 1.170 121 V CB -0.450 31.552 31.823 0.299 0.000 1.101 121 V HN 0.282 nan 8.190 nan 0.000 0.442 122 R N 1.817 122.407 120.500 0.150 0.000 2.105 122 R HA -0.212 4.130 4.340 0.004 0.000 0.239 122 R C 2.451 178.797 176.300 0.077 0.000 1.135 122 R CA 2.247 58.411 56.100 0.106 0.000 0.967 122 R CB -0.414 29.921 30.300 0.058 0.000 0.861 122 R HN 0.878 nan 8.270 nan 0.000 0.442 123 Q N -0.291 119.508 119.800 -0.002 0.000 2.217 123 Q HA -0.246 4.097 4.340 0.004 0.000 0.209 123 Q C 1.239 177.151 176.000 -0.146 0.000 0.988 123 Q CA 1.844 57.575 55.803 -0.121 0.000 0.878 123 Q CB -0.582 28.013 28.738 -0.239 0.000 0.909 123 Q HN 0.460 nan 8.270 nan 0.000 0.424 124 Y N 1.137 121.483 120.300 0.076 0.000 2.352 124 Y HA -0.082 4.470 4.550 0.004 0.000 0.292 124 Y C 2.282 178.215 175.900 0.055 0.000 1.136 124 Y CA 1.208 59.360 58.100 0.087 0.000 1.227 124 Y CB 0.237 38.772 38.460 0.125 0.000 0.991 124 Y HN 0.243 nan 8.280 nan 0.000 0.545 125 V N -3.675 116.342 119.914 0.170 0.000 3.528 125 V HA 0.196 4.319 4.120 0.004 0.000 0.294 125 V C 0.338 176.466 176.094 0.057 0.000 1.404 125 V CA -0.367 61.995 62.300 0.103 0.000 1.065 125 V CB -0.168 31.718 31.823 0.104 0.000 0.904 125 V HN -0.039 nan 8.190 nan 0.000 0.435 126 Q N 1.956 121.781 119.800 0.043 0.000 2.300 126 Q HA 0.362 4.705 4.340 0.004 0.000 0.280 126 Q C 1.470 177.478 176.000 0.015 0.000 1.033 126 Q CA 1.389 57.206 55.803 0.023 0.000 0.903 126 Q CB 0.505 29.248 28.738 0.009 0.000 1.195 126 Q HN 0.972 nan 8.270 nan 0.000 0.386 127 G N 1.778 110.586 108.800 0.014 0.000 2.184 127 G HA2 -0.343 3.620 3.960 0.004 0.000 0.264 127 G HA3 -0.343 3.620 3.960 0.004 0.000 0.264 127 G C 0.834 175.740 174.900 0.010 0.000 0.975 127 G CA 0.272 45.378 45.100 0.010 0.000 0.642 127 G HN 0.667 nan 8.290 nan 0.000 0.536 128 c N 0.844 119.452 118.600 0.013 0.000 2.539 128 c HA 0.503 5.076 4.570 0.004 0.000 0.268 128 c C 2.352 176.448 174.090 0.009 0.000 1.395 128 c CA 0.619 56.954 56.329 0.009 0.000 1.757 128 c CB -1.065 41.450 42.510 0.008 0.000 1.851 128 c HN 2.116 nan 8.230 nan 0.000 0.545 129 G N 1.152 109.960 108.800 0.013 0.000 2.198 129 G HA2 -0.140 3.823 3.960 0.004 0.000 0.257 129 G HA3 -0.140 3.823 3.960 0.004 0.000 0.257 129 G C -0.004 174.905 174.900 0.014 0.000 1.042 129 G CA 0.569 45.677 45.100 0.012 0.000 0.791 129 G HN 0.966 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556