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 1lhi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT GGAVNAcHLS 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 0.000 176.561 176.600 -0.066 0.000 0.988 1 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.244 0.000 1.064 2 V N 3.350 123.218 119.914 -0.077 0.000 2.294 2 V HA 0.387 4.510 4.120 0.004 0.000 0.272 2 V C -0.552 175.541 176.094 -0.003 0.000 1.027 2 V CA -0.521 61.793 62.300 0.024 0.000 0.823 2 V CB -0.053 31.788 31.823 0.031 0.000 1.030 2 V HN 0.589 nan 8.190 nan 0.000 0.457 3 F N 2.685 122.645 119.950 0.017 0.000 2.450 3 F HA 0.272 4.801 4.527 0.003 0.000 0.339 3 F C 1.257 177.036 175.800 -0.035 0.000 1.146 3 F CA 0.050 58.025 58.000 -0.041 0.000 1.267 3 F CB 0.672 39.596 39.000 -0.126 0.000 1.178 3 F HN 0.413 nan 8.300 nan 0.000 0.585 4 E N 1.708 121.981 120.200 0.122 0.000 2.319 4 E HA 0.151 4.504 4.350 0.004 0.000 0.268 4 E C 0.958 177.509 176.600 -0.082 0.000 1.050 4 E CA -0.462 55.966 56.400 0.046 0.000 0.878 4 E CB 1.027 30.741 29.700 0.023 0.000 1.066 4 E HN 0.592 nan 8.360 nan 0.000 0.406 5 R N 1.447 121.869 120.500 -0.129 0.000 2.122 5 R HA -0.209 4.134 4.340 0.004 0.000 0.236 5 R C 1.887 178.074 176.300 -0.189 0.000 1.129 5 R CA 2.529 58.463 56.100 -0.276 0.000 0.925 5 R CB -0.445 29.833 30.300 -0.037 0.000 0.850 5 R HN 0.607 nan 8.270 nan 0.000 0.431 6 c N 0.456 119.012 118.600 -0.074 0.000 2.432 6 c HA -0.025 4.547 4.570 0.004 0.000 0.280 6 c C 2.525 176.594 174.090 -0.035 0.000 1.353 6 c CA 0.625 56.927 56.329 -0.044 0.000 1.766 6 c CB -0.877 41.623 42.510 -0.015 0.000 1.924 6 c HN 0.658 nan 8.230 nan 0.000 0.509 7 E N 0.839 121.035 120.200 -0.006 0.000 2.077 7 E HA -0.238 4.115 4.350 0.004 0.000 0.193 7 E C 2.068 178.701 176.600 0.055 0.000 0.989 7 E CA 1.144 57.582 56.400 0.063 0.000 0.800 7 E CB -0.188 29.589 29.700 0.128 0.000 0.746 7 E HN 0.521 nan 8.360 nan 0.000 0.452 8 L N 0.977 122.164 121.223 -0.060 0.000 2.056 8 L HA -0.065 4.277 4.340 0.004 0.000 0.207 8 L C 2.327 179.036 176.870 -0.269 0.000 1.078 8 L CA 2.162 56.764 54.840 -0.398 0.000 0.749 8 L CB -0.753 40.891 42.059 -0.691 0.000 0.901 8 L HN 0.179 nan 8.230 nan 0.000 0.433 9 A N -0.232 122.482 122.820 -0.177 0.000 1.908 9 A HA -0.245 4.078 4.320 0.004 0.000 0.218 9 A C 2.412 179.958 177.584 -0.063 0.000 1.181 9 A CA 1.986 53.969 52.037 -0.090 0.000 0.627 9 A CB -0.582 18.392 19.000 -0.042 0.000 0.818 9 A HN 0.529 nan 8.150 nan 0.000 0.445 10 R N -1.056 119.416 120.500 -0.048 0.000 2.096 10 R HA -0.076 4.267 4.340 0.004 0.000 0.235 10 R C 2.257 178.536 176.300 -0.035 0.000 1.127 10 R CA 1.718 57.803 56.100 -0.025 0.000 0.968 10 R CB -0.741 29.555 30.300 -0.006 0.000 0.861 10 R HN 0.545 nan 8.270 nan 0.000 0.440 11 T N 1.766 116.287 114.554 -0.055 0.000 2.708 11 T HA -0.080 4.272 4.350 0.004 0.000 0.266 11 T C 1.924 176.562 174.700 -0.104 0.000 1.037 11 T CA 1.042 63.104 62.100 -0.064 0.000 1.146 11 T CB -0.162 68.658 68.868 -0.080 0.000 0.865 11 T HN 0.122 nan 8.240 nan 0.000 0.435 12 L N 0.588 121.723 121.223 -0.147 0.000 2.046 12 L HA -0.109 4.233 4.340 0.004 0.000 0.208 12 L C 2.704 179.510 176.870 -0.106 0.000 1.077 12 L CA 1.365 56.113 54.840 -0.153 0.000 0.747 12 L CB -0.488 41.480 42.059 -0.151 0.000 0.896 12 L HN 0.226 nan 8.230 nan 0.000 0.432 13 K N 0.408 120.773 120.400 -0.058 0.000 2.032 13 K HA -0.234 4.088 4.320 0.004 0.000 0.209 13 K C 2.310 178.891 176.600 -0.032 0.000 1.048 13 K CA 1.499 57.770 56.287 -0.026 0.000 0.927 13 K CB -0.036 32.462 32.500 -0.005 0.000 0.712 13 K HN 0.048 nan 8.250 nan 0.000 0.441 14 R N 0.214 120.693 120.500 -0.035 0.000 2.152 14 R HA -0.019 4.323 4.340 0.004 0.000 0.232 14 R C 1.771 178.045 176.300 -0.043 0.000 1.117 14 R CA 1.040 57.123 56.100 -0.029 0.000 0.981 14 R CB -0.029 30.259 30.300 -0.021 0.000 0.870 14 R HN 0.227 nan 8.270 nan 0.000 0.451 15 L N -0.615 120.564 121.223 -0.072 0.000 2.599 15 L HA 0.184 4.526 4.340 0.004 0.000 0.230 15 L C 0.916 177.714 176.870 -0.120 0.000 1.141 15 L CA 0.414 55.194 54.840 -0.101 0.000 0.877 15 L CB 0.254 42.234 42.059 -0.132 0.000 1.009 15 L HN 0.468 nan 8.230 nan 0.000 0.447 16 G N -0.242 108.512 108.800 -0.078 0.000 2.182 16 G HA2 -0.275 3.687 3.960 0.004 0.000 0.248 16 G HA3 -0.275 3.687 3.960 0.004 0.000 0.248 16 G C 0.727 175.598 174.900 -0.049 0.000 1.042 16 G CA 0.175 45.252 45.100 -0.037 0.000 0.775 16 G HN 0.166 nan 8.290 nan 0.000 0.501 17 M N -0.022 119.502 119.600 -0.125 0.000 2.541 17 M HA 0.133 4.616 4.480 0.004 0.000 0.252 17 M C 0.813 177.191 176.300 0.131 0.000 1.125 17 M CA 0.191 55.373 55.300 -0.197 0.000 1.091 17 M CB -0.312 31.922 32.600 -0.609 0.000 1.420 17 M HN 0.253 nan 8.290 nan 0.000 0.486 18 D N 1.206 121.680 120.400 0.123 0.000 2.342 18 D HA 0.318 4.960 4.640 0.004 0.000 0.260 18 D C 1.175 177.586 176.300 0.186 0.000 1.278 18 D CA 1.207 55.314 54.000 0.178 0.000 0.910 18 D CB 0.140 41.005 40.800 0.109 0.000 1.079 18 D HN 0.561 nan 8.370 nan 0.000 0.496 19 G N 3.574 112.506 108.800 0.220 0.000 2.157 19 G HA2 -0.325 3.637 3.960 0.004 0.000 0.248 19 G HA3 -0.325 3.637 3.960 0.004 0.000 0.248 19 G C 0.251 175.239 174.900 0.147 0.000 0.979 19 G CA 0.070 45.254 45.100 0.139 0.000 0.650 19 G HN 0.582 nan 8.290 nan 0.000 0.529 20 Y N 2.589 123.000 120.300 0.184 0.000 2.650 20 Y HA 0.359 4.912 4.550 0.004 0.000 0.331 20 Y C 1.522 177.505 175.900 0.138 0.000 1.165 20 Y CA 0.459 58.654 58.100 0.158 0.000 1.473 20 Y CB 0.330 38.892 38.460 0.170 0.000 1.224 20 Y HN 0.345 nan 8.280 nan 0.000 0.533 21 R N 4.204 124.390 120.500 -0.523 0.000 3.416 21 R HA -0.213 4.130 4.340 0.004 0.000 0.263 21 R C 0.965 177.178 176.300 -0.145 0.000 1.053 21 R CA 0.970 56.866 56.100 -0.339 0.000 0.705 21 R CB -2.177 27.958 30.300 -0.275 0.000 1.124 21 R HN 1.396 nan 8.270 nan 0.000 0.444 22 G N -0.511 108.229 108.800 -0.099 0.000 2.148 22 G HA2 -0.324 3.638 3.960 0.004 0.000 0.254 22 G HA3 -0.324 3.638 3.960 0.004 0.000 0.254 22 G C 0.223 175.084 174.900 -0.065 0.000 0.981 22 G CA 0.407 45.469 45.100 -0.065 0.000 0.670 22 G HN 0.437 nan 8.290 nan 0.000 0.528 23 I N 2.291 122.833 120.570 -0.047 0.000 2.330 23 I HA 0.415 4.588 4.170 0.004 0.000 0.289 23 I C 1.083 177.190 176.117 -0.016 0.000 1.001 23 I CA -0.351 60.850 61.300 -0.164 0.000 1.193 23 I CB 1.590 39.281 38.000 -0.515 0.000 1.345 23 I HN 0.297 nan 8.210 nan 0.000 0.461 24 S N 5.406 121.097 115.700 -0.015 0.000 2.584 24 S HA 0.102 4.574 4.470 0.004 0.000 0.270 24 S C 1.020 175.725 174.600 0.176 0.000 1.346 24 S CA -0.641 57.613 58.200 0.089 0.000 1.018 24 S CB 1.127 64.374 63.200 0.080 0.000 0.899 24 S HN 0.627 nan 8.310 nan 0.000 0.542 25 L N 2.177 123.539 121.223 0.232 0.000 2.042 25 L HA -0.013 4.330 4.340 0.004 0.000 0.210 25 L C 2.622 179.638 176.870 0.244 0.000 1.076 25 L CA 2.468 57.481 54.840 0.287 0.000 0.749 25 L CB -1.549 40.614 42.059 0.174 0.000 0.893 25 L HN 0.956 nan 8.230 nan 0.000 0.432 26 A N -0.779 122.151 122.820 0.183 0.000 1.972 26 A HA -0.215 4.107 4.320 0.004 0.000 0.219 26 A C 2.132 179.811 177.584 0.158 0.000 1.169 26 A CA 1.816 53.970 52.037 0.195 0.000 0.635 26 A CB -0.745 18.381 19.000 0.211 0.000 0.810 26 A HN 0.646 nan 8.150 nan 0.000 0.446 27 N N -1.076 117.693 118.700 0.114 0.000 2.171 27 N HA -0.158 4.584 4.740 0.004 0.000 0.184 27 N C 1.624 177.144 175.510 0.016 0.000 1.021 27 N CA 1.372 54.483 53.050 0.102 0.000 0.854 27 N CB -0.355 38.139 38.487 0.012 0.000 0.994 27 N HN 0.776 nan 8.380 nan 0.000 0.426 28 W N 1.364 122.673 121.300 0.016 0.000 2.363 28 W HA -0.009 4.653 4.660 0.003 0.000 0.296 28 W C 2.447 178.984 176.519 0.031 0.000 1.212 28 W CA 0.220 57.542 57.345 -0.038 0.000 1.260 28 W CB -0.146 29.283 29.460 -0.052 0.000 1.131 28 W HN 0.010 nan 8.180 nan 0.000 0.530 29 M N -0.773 118.972 119.600 0.243 0.000 2.086 29 M HA -0.214 4.268 4.480 0.004 0.000 0.261 29 M C 2.245 178.511 176.300 -0.055 0.000 1.067 29 M CA 1.368 56.751 55.300 0.139 0.000 1.116 29 M CB -1.971 30.723 32.600 0.156 0.000 1.348 29 M HN 0.207 nan 8.290 nan 0.000 0.407 30 c N 0.747 119.145 118.600 -0.337 0.000 2.413 30 c HA -0.169 4.403 4.570 0.004 0.000 0.276 30 c C 2.846 176.887 174.090 -0.081 0.000 1.248 30 c CA 0.960 56.909 56.329 -0.633 0.000 1.742 30 c CB -1.276 40.944 42.510 -0.483 0.000 2.017 30 c HN 0.537 nan 8.230 nan 0.000 0.481 31 L N 2.045 123.312 121.223 0.074 0.000 2.017 31 L HA 0.031 4.373 4.340 0.004 0.000 0.208 31 L C 2.676 179.588 176.870 0.070 0.000 1.073 31 L CA 2.714 57.607 54.840 0.089 0.000 0.745 31 L CB -0.991 41.026 42.059 -0.070 0.000 0.894 31 L HN 0.357 nan 8.230 nan 0.000 0.432 32 A N -0.651 122.253 122.820 0.139 0.000 1.908 32 A HA -0.236 4.086 4.320 0.004 0.000 0.218 32 A C 2.430 179.951 177.584 -0.105 0.000 1.181 32 A CA 1.904 53.983 52.037 0.070 0.000 0.627 32 A CB -0.695 18.379 19.000 0.123 0.000 0.818 32 A HN 0.442 nan 8.150 nan 0.000 0.445 33 K N -0.837 119.430 120.400 -0.223 0.000 2.009 33 K HA -0.200 4.122 4.320 0.004 0.000 0.210 33 K C 1.797 178.028 176.600 -0.615 0.000 1.049 33 K CA 1.913 57.751 56.287 -0.748 0.000 0.929 33 K CB -0.404 31.665 32.500 -0.719 0.000 0.714 33 K HN 0.716 nan 8.250 nan 0.000 0.440 34 W N 1.205 122.409 121.300 -0.160 0.000 2.584 34 W HA -0.006 4.654 4.660 0.001 0.000 0.264 34 W C 2.249 178.732 176.519 -0.059 0.000 1.264 34 W CA -0.130 57.159 57.345 -0.093 0.000 1.306 34 W CB 0.223 29.645 29.460 -0.065 0.000 1.110 34 W HN 0.126 nan 8.180 nan 0.000 0.606 35 E N -0.337 119.931 120.200 0.114 0.000 2.086 35 E HA -0.090 4.262 4.350 0.004 0.000 0.190 35 E C 1.965 178.591 176.600 0.042 0.000 0.975 35 E CA 1.732 58.194 56.400 0.102 0.000 0.813 35 E CB -0.331 29.418 29.700 0.082 0.000 0.768 35 E HN 0.292 nan 8.360 nan 0.000 0.457 36 S N -2.319 113.356 115.700 -0.040 0.000 2.817 36 S HA 0.318 4.791 4.470 0.004 0.000 0.262 36 S C 1.230 175.757 174.600 -0.123 0.000 1.051 36 S CA 0.465 58.634 58.200 -0.051 0.000 1.185 36 S CB 1.009 64.189 63.200 -0.033 0.000 1.152 36 S HN 0.224 nan 8.310 nan 0.000 0.653 37 G N 1.482 110.114 108.800 -0.280 0.000 2.198 37 G HA2 -0.316 3.647 3.960 0.004 0.000 0.257 37 G HA3 -0.316 3.647 3.960 0.004 0.000 0.257 37 G C 0.246 174.970 174.900 -0.294 0.000 1.042 37 G CA 0.009 44.862 45.100 -0.413 0.000 0.791 37 G HN 1.000 nan 8.290 nan 0.000 0.502 38 Y N -3.128 117.130 120.300 -0.071 0.000 4.177 38 Y HA -0.255 4.298 4.550 0.005 0.000 0.227 38 Y C 1.032 176.961 175.900 0.048 0.000 1.154 38 Y CA 0.472 58.551 58.100 -0.035 0.000 1.887 38 Y CB -1.691 36.783 38.460 0.025 0.000 1.594 38 Y HN 0.562 nan 8.280 nan 0.000 0.668 39 N N 1.251 120.013 118.700 0.104 0.000 2.457 39 N HA 0.176 4.918 4.740 0.004 0.000 0.250 39 N C 0.892 176.440 175.510 0.064 0.000 0.982 39 N CA 0.327 53.427 53.050 0.082 0.000 0.941 39 N CB 1.252 39.759 38.487 0.033 0.000 1.120 39 N HN 0.238 nan 8.380 nan 0.000 0.505 40 T N 0.944 115.553 114.554 0.091 0.000 3.035 40 T HA -0.110 4.243 4.350 0.004 0.000 0.268 40 T C 1.324 176.064 174.700 0.068 0.000 1.109 40 T CA 0.805 62.949 62.100 0.073 0.000 1.119 40 T CB -0.081 68.850 68.868 0.105 0.000 0.900 40 T HN 0.682 nan 8.240 nan 0.000 0.503 41 R N 1.127 121.661 120.500 0.057 0.000 2.334 41 R HA 0.612 4.954 4.340 0.004 0.000 0.216 41 R C 0.892 177.231 176.300 0.063 0.000 0.905 41 R CA -0.017 56.121 56.100 0.063 0.000 1.064 41 R CB -0.209 30.118 30.300 0.045 0.000 1.046 41 R HN 0.308 nan 8.270 nan 0.000 0.508 42 A N 1.726 124.578 122.820 0.053 0.000 2.498 42 A HA 0.301 4.624 4.320 0.004 0.000 0.239 42 A C 0.182 177.789 177.584 0.038 0.000 1.068 42 A CA 0.585 52.646 52.037 0.040 0.000 0.766 42 A CB 0.208 19.227 19.000 0.031 0.000 1.003 42 A HN 0.549 nan 8.150 nan 0.000 0.497 43 T N -0.445 114.110 114.554 0.002 0.000 2.916 43 T HA 0.605 4.958 4.350 0.004 0.000 0.305 43 T C -0.985 173.687 174.700 -0.048 0.000 1.119 43 T CA -0.851 61.201 62.100 -0.080 0.000 1.008 43 T CB 1.521 70.311 68.868 -0.130 0.000 1.129 43 T HN 0.757 nan 8.240 nan 0.000 0.480 44 N N 0.929 119.584 118.700 -0.075 0.000 2.500 44 N HA 0.366 5.108 4.740 0.004 0.000 0.291 44 N C -1.803 173.718 175.510 0.018 0.000 1.092 44 N CA -0.716 52.334 53.050 -0.000 0.000 0.890 44 N CB 1.371 39.871 38.487 0.021 0.000 1.466 44 N HN 0.811 nan 8.380 nan 0.000 0.507 45 Y N 3.152 123.414 120.300 -0.062 0.000 2.304 45 Y HA 0.418 4.970 4.550 0.003 0.000 0.328 45 Y C -0.422 175.469 175.900 -0.014 0.000 1.123 45 Y CA -0.448 57.623 58.100 -0.048 0.000 1.218 45 Y CB 0.753 39.193 38.460 -0.033 0.000 1.207 45 Y HN 0.476 nan 8.280 nan 0.000 0.495 46 N N 5.954 124.296 118.700 -0.597 0.000 2.678 46 N HA 0.187 4.929 4.740 0.004 0.000 0.231 46 N C 0.425 175.456 175.510 -0.797 0.000 1.038 46 N CA 0.318 53.084 53.050 -0.475 0.000 0.932 46 N CB 1.617 39.955 38.487 -0.249 0.000 1.176 46 N HN 0.896 nan 8.380 nan 0.000 0.511 47 A N 2.014 124.476 122.820 -0.596 0.000 1.978 47 A HA -0.091 4.232 4.320 0.004 0.000 0.220 47 A C 2.102 179.565 177.584 -0.202 0.000 1.170 47 A CA 1.872 53.680 52.037 -0.382 0.000 0.636 47 A CB -0.623 18.366 19.000 -0.019 0.000 0.810 47 A HN 0.591 nan 8.150 nan 0.000 0.448 48 G N 0.261 108.965 108.800 -0.160 0.000 2.450 48 G HA2 -0.202 3.760 3.960 0.004 0.000 0.220 48 G HA3 -0.202 3.760 3.960 0.004 0.000 0.220 48 G C 0.990 175.840 174.900 -0.083 0.000 1.130 48 G CA 1.522 46.569 45.100 -0.088 0.000 0.760 48 G HN 0.722 nan 8.290 nan 0.000 0.557 49 D N -2.261 118.064 120.400 -0.125 0.000 2.520 49 D HA 0.071 4.714 4.640 0.004 0.000 0.223 49 D C 1.098 177.344 176.300 -0.089 0.000 1.186 49 D CA -0.484 53.464 54.000 -0.085 0.000 0.821 49 D CB -0.229 40.531 40.800 -0.066 0.000 1.072 49 D HN 0.248 nan 8.370 nan 0.000 0.518 50 R N -0.121 120.287 120.500 -0.153 0.000 3.951 50 R HA -0.140 4.203 4.340 0.004 0.000 0.352 50 R C -0.083 176.223 176.300 0.011 0.000 1.178 50 R CA 1.003 57.073 56.100 -0.050 0.000 0.949 50 R CB -2.683 27.665 30.300 0.081 0.000 1.452 50 R HN 0.497 nan 8.270 nan 0.000 0.540 51 S N -0.967 114.674 115.700 -0.099 0.000 2.713 51 S HA 0.720 5.193 4.470 0.004 0.000 0.283 51 S C 0.173 174.778 174.600 0.008 0.000 1.161 51 S CA -0.534 57.664 58.200 -0.002 0.000 0.999 51 S CB 2.574 65.755 63.200 -0.031 0.000 1.039 51 S HN 0.100 nan 8.310 nan 0.000 0.548 52 T N 1.396 116.005 114.554 0.091 0.000 2.893 52 T HA 0.471 4.824 4.350 0.004 0.000 0.293 52 T C -1.733 172.918 174.700 -0.081 0.000 1.027 52 T CA -0.734 61.343 62.100 -0.039 0.000 0.988 52 T CB 1.402 70.149 68.868 -0.202 0.000 1.043 52 T HN 0.612 nan 8.240 nan 0.000 0.461 53 D N 1.817 122.133 120.400 -0.141 0.000 2.232 53 D HA 0.379 5.021 4.640 0.004 0.000 0.242 53 D C -0.884 175.315 176.300 -0.169 0.000 1.093 53 D CA 0.003 54.015 54.000 0.020 0.000 0.845 53 D CB 1.056 41.912 40.800 0.094 0.000 1.124 53 D HN 0.420 nan 8.370 nan 0.000 0.467 54 Y N 0.463 120.872 120.300 0.183 0.000 2.393 54 Y HA 0.501 5.054 4.550 0.005 0.000 0.341 54 Y C 1.189 177.176 175.900 0.144 0.000 0.988 54 Y CA -0.256 57.934 58.100 0.149 0.000 1.078 54 Y CB 2.122 40.669 38.460 0.143 0.000 1.203 54 Y HN 0.643 nan 8.280 nan 0.000 0.453 55 G N 1.982 110.926 108.800 0.241 0.000 2.681 55 G HA2 -0.301 3.661 3.960 0.004 0.000 0.220 55 G HA3 -0.301 3.661 3.960 0.004 0.000 0.220 55 G C 0.623 175.557 174.900 0.057 0.000 1.353 55 G CA -0.030 45.159 45.100 0.148 0.000 0.872 55 G HN 0.846 nan 8.290 nan 0.000 0.557 56 I N -0.474 120.051 120.570 -0.075 0.000 2.361 56 I HA 0.044 4.217 4.170 0.004 0.000 0.251 56 I C 2.013 177.946 176.117 -0.307 0.000 1.133 56 I CA 1.678 62.819 61.300 -0.265 0.000 1.413 56 I CB -0.141 37.567 38.000 -0.485 0.000 1.073 56 I HN 0.398 nan 8.210 nan 0.000 0.424 57 F N 0.468 120.445 119.950 0.046 0.000 2.664 57 F HA 0.185 4.715 4.527 0.004 0.000 0.303 57 F C 0.579 176.475 175.800 0.160 0.000 1.092 57 F CA -0.467 57.528 58.000 -0.007 0.000 1.305 57 F CB 0.198 39.189 39.000 -0.016 0.000 1.054 57 F HN -0.024 nan 8.300 nan 0.000 0.565 58 Q N 1.335 121.326 119.800 0.319 0.000 2.443 58 Q HA -0.208 4.134 4.340 0.004 0.000 0.337 58 Q C -0.304 175.991 176.000 0.492 0.000 1.401 58 Q CA 0.691 56.699 55.803 0.342 0.000 0.943 58 Q CB -1.824 27.080 28.738 0.276 0.000 1.177 58 Q HN 0.534 nan 8.270 nan 0.000 0.394 59 I N 1.100 121.961 120.570 0.484 0.000 2.441 59 I HA 0.080 4.252 4.170 0.004 0.000 0.287 59 I C 1.259 177.656 176.117 0.466 0.000 1.049 59 I CA -0.052 61.514 61.300 0.444 0.000 1.381 59 I CB 0.615 38.830 38.000 0.358 0.000 1.409 59 I HN 0.163 nan 8.210 nan 0.000 0.523 60 N N 3.751 122.750 118.700 0.498 0.000 2.514 60 N HA 0.013 4.755 4.740 0.004 0.000 0.277 60 N C 1.005 176.774 175.510 0.431 0.000 1.126 60 N CA -0.059 53.265 53.050 0.456 0.000 0.978 60 N CB 1.319 40.060 38.487 0.425 0.000 1.106 60 N HN 0.706 nan 8.380 nan 0.000 0.461 61 S N 3.223 119.116 115.700 0.322 0.000 2.515 61 S HA -0.081 4.391 4.470 0.004 0.000 0.231 61 S C 1.736 176.319 174.600 -0.028 0.000 0.987 61 S CA 0.319 58.644 58.200 0.207 0.000 0.936 61 S CB 0.016 63.394 63.200 0.297 0.000 0.766 61 S HN 0.688 nan 8.310 nan 0.000 0.528 62 R N 0.150 120.524 120.500 -0.210 0.000 2.096 62 R HA -0.068 4.274 4.340 0.004 0.000 0.235 62 R C 1.131 176.937 176.300 -0.824 0.000 1.127 62 R CA 1.807 57.542 56.100 -0.607 0.000 0.968 62 R CB -0.164 29.570 30.300 -0.945 0.000 0.861 62 R HN 0.658 nan 8.270 nan 0.000 0.440 63 Y N -3.830 116.280 120.300 -0.317 0.000 2.585 63 Y HA 0.182 4.734 4.550 0.003 0.000 0.272 63 Y C 1.246 176.715 175.900 -0.718 0.000 1.119 63 Y CA -0.580 57.110 58.100 -0.683 0.000 1.255 63 Y CB -0.112 37.534 38.460 -1.357 0.000 1.284 63 Y HN 0.010 nan 8.280 nan 0.000 0.499 64 W N 0.282 121.667 121.300 0.141 0.000 2.683 64 W HA 0.288 4.950 4.660 0.004 0.000 0.267 64 W C 0.544 177.074 176.519 0.019 0.000 1.243 64 W CA -0.040 57.344 57.345 0.066 0.000 1.380 64 W CB 0.156 29.669 29.460 0.088 0.000 1.063 64 W HN 0.013 nan 8.180 nan 0.000 0.599 65 c N -0.433 118.292 118.600 0.208 0.000 2.971 65 c HA 0.675 5.248 4.570 0.004 0.000 0.310 65 c C -0.517 173.586 174.090 0.021 0.000 1.285 65 c CA -1.355 55.026 56.329 0.086 0.000 1.593 65 c CB 0.985 43.520 42.510 0.043 0.000 2.076 65 c HN 0.161 nan 8.230 nan 0.000 0.472 66 N N 0.852 119.546 118.700 -0.011 0.000 2.419 66 N HA 0.469 5.211 4.740 0.004 0.000 0.277 66 N C 0.074 175.557 175.510 -0.045 0.000 1.006 66 N CA -0.078 52.963 53.050 -0.014 0.000 0.923 66 N CB 1.115 39.602 38.487 0.001 0.000 1.140 66 N HN 0.874 nan 8.380 nan 0.000 0.488 67 D N 1.977 122.370 120.400 -0.011 0.000 2.500 67 D HA 0.192 4.834 4.640 0.004 0.000 0.217 67 D C 1.171 177.490 176.300 0.033 0.000 1.159 67 D CA 0.375 54.377 54.000 0.004 0.000 0.828 67 D CB -0.331 40.512 40.800 0.071 0.000 1.039 67 D HN 0.690 nan 8.370 nan 0.000 0.512 68 G N 2.058 110.871 108.800 0.023 0.000 2.353 68 G HA2 -0.440 3.522 3.960 0.004 0.000 0.258 68 G HA3 -0.440 3.522 3.960 0.004 0.000 0.258 68 G C 0.996 175.914 174.900 0.030 0.000 1.013 68 G CA 0.919 46.031 45.100 0.021 0.000 0.622 68 G HN 0.615 nan 8.290 nan 0.000 0.535 69 K N -0.202 120.229 120.400 0.052 0.000 2.372 69 K HA 0.406 4.728 4.320 0.004 0.000 0.200 69 K C 1.660 178.299 176.600 0.066 0.000 1.022 69 K CA 0.824 57.145 56.287 0.057 0.000 1.125 69 K CB 0.257 32.797 32.500 0.067 0.000 0.855 69 K HN 0.201 nan 8.250 nan 0.000 0.524 70 T N 1.003 115.589 114.554 0.053 0.000 2.851 70 T HA 0.088 4.440 4.350 0.004 0.000 0.262 70 T C 0.852 175.550 174.700 -0.003 0.000 1.043 70 T CA 1.001 63.122 62.100 0.034 0.000 1.140 70 T CB -0.140 68.737 68.868 0.015 0.000 0.872 70 T HN 0.596 nan 8.240 nan 0.000 0.446 71 G N 0.299 109.088 108.800 -0.018 0.000 3.383 71 G HA2 0.368 4.330 3.960 0.004 0.000 0.685 71 G HA3 0.368 4.330 3.960 0.004 0.000 0.685 71 G C 0.584 175.448 174.900 -0.060 0.000 1.104 71 G CA -0.479 44.604 45.100 -0.028 0.000 0.957 71 G HN 1.068 nan 8.290 nan 0.000 0.461 72 G N -0.294 108.474 108.800 -0.053 0.000 2.305 72 G HA2 0.231 4.193 3.960 0.004 0.000 0.287 72 G HA3 0.231 4.193 3.960 0.004 0.000 0.287 72 G C 0.915 175.752 174.900 -0.104 0.000 1.036 72 G CA 1.324 46.386 45.100 -0.064 0.000 0.887 72 G HN 2.460 nan 8.290 nan 0.000 0.505 73 A N -1.202 121.554 122.820 -0.107 0.000 2.279 73 A HA 0.938 5.260 4.320 0.004 0.000 0.303 73 A C 0.662 178.176 177.584 -0.117 0.000 1.108 73 A CA 0.106 52.049 52.037 -0.156 0.000 0.830 73 A CB 1.485 20.405 19.000 -0.134 0.000 1.106 73 A HN 1.794 nan 8.150 nan 0.000 0.493 74 V N -0.869 118.952 119.914 -0.155 0.000 3.166 74 V HA 0.745 4.867 4.120 0.004 0.000 0.317 74 V C -0.247 175.790 176.094 -0.096 0.000 1.136 74 V CA -0.862 61.375 62.300 -0.104 0.000 1.035 74 V CB 1.963 33.725 31.823 -0.102 0.000 1.110 74 V HN 0.837 nan 8.190 nan 0.000 0.450 75 N N 0.152 118.825 118.700 -0.046 0.000 2.765 75 N HA 0.506 5.248 4.740 0.004 0.000 0.277 75 N C 0.589 176.064 175.510 -0.059 0.000 1.750 75 N CA 0.215 53.260 53.050 -0.008 0.000 0.827 75 N CB 0.929 39.442 38.487 0.042 0.000 1.200 75 N HN 0.979 nan 8.380 nan 0.000 0.494 76 A N -0.005 122.752 122.820 -0.106 0.000 1.978 76 A HA -0.126 4.196 4.320 0.004 0.000 0.220 76 A C 1.847 179.240 177.584 -0.318 0.000 1.170 76 A CA 1.358 53.298 52.037 -0.161 0.000 0.636 76 A CB -0.604 18.335 19.000 -0.101 0.000 0.810 76 A HN 0.646 nan 8.150 nan 0.000 0.448 77 c N -1.529 117.029 118.600 -0.069 0.000 2.576 77 c HA 0.212 4.785 4.570 0.004 0.000 0.267 77 c C 0.559 174.541 174.090 -0.181 0.000 1.364 77 c CA 0.143 56.409 56.329 -0.105 0.000 1.723 77 c CB -2.215 40.341 42.510 0.078 0.000 1.778 77 c HN 0.808 nan 8.230 nan 0.000 0.572 78 H N -0.923 118.198 119.070 0.085 0.000 2.672 78 H HA -0.132 4.427 4.556 0.004 0.000 0.325 78 H C -0.462 174.890 175.328 0.040 0.000 1.158 78 H CA 0.223 56.301 56.048 0.050 0.000 1.134 78 H CB -1.819 27.967 29.762 0.040 0.000 1.553 78 H HN 0.475 nan 8.280 nan 0.000 0.419 79 L N -0.348 120.936 121.223 0.101 0.000 2.469 79 L HA 0.459 4.801 4.340 0.004 0.000 0.256 79 L C 0.235 177.117 176.870 0.021 0.000 1.006 79 L CA -1.000 53.876 54.840 0.060 0.000 0.832 79 L CB 2.206 44.294 42.059 0.048 0.000 1.421 79 L HN 0.230 nan 8.230 nan 0.000 0.410 80 S N -0.548 115.151 115.700 -0.002 0.000 2.580 80 S HA 0.102 4.574 4.470 0.004 0.000 0.274 80 S C 1.048 175.584 174.600 -0.107 0.000 1.329 80 S CA -0.646 57.528 58.200 -0.044 0.000 1.036 80 S CB 1.027 64.205 63.200 -0.036 0.000 0.919 80 S HN 0.697 nan 8.310 nan 0.000 0.515 81 c N 3.339 121.803 118.600 -0.228 0.000 2.419 81 c HA -0.015 4.557 4.570 0.004 0.000 0.283 81 c C 3.035 176.887 174.090 -0.397 0.000 1.373 81 c CA 0.957 56.982 56.329 -0.506 0.000 1.781 81 c CB -1.874 39.931 42.510 -1.174 0.000 1.886 81 c HN 0.995 nan 8.230 nan 0.000 0.520 82 S N 1.054 116.627 115.700 -0.213 0.000 2.400 82 S HA -0.152 4.320 4.470 0.004 0.000 0.232 82 S C 2.025 176.604 174.600 -0.035 0.000 1.025 82 S CA 1.482 59.634 58.200 -0.081 0.000 0.993 82 S CB -0.259 62.919 63.200 -0.037 0.000 0.808 82 S HN 0.653 nan 8.310 nan 0.000 0.478 83 A N 0.886 123.684 122.820 -0.036 0.000 2.070 83 A HA 0.106 4.428 4.320 0.004 0.000 0.220 83 A C 1.837 179.436 177.584 0.025 0.000 1.159 83 A CA 1.035 53.073 52.037 0.001 0.000 0.656 83 A CB -0.533 18.471 19.000 0.007 0.000 0.800 83 A HN 0.609 nan 8.150 nan 0.000 0.453 84 L N -0.943 120.296 121.223 0.028 0.000 2.612 84 L HA 0.178 4.520 4.340 0.004 0.000 0.230 84 L C 0.849 177.791 176.870 0.119 0.000 1.140 84 L CA 0.064 54.957 54.840 0.089 0.000 0.896 84 L CB -0.066 42.073 42.059 0.133 0.000 1.065 84 L HN 0.316 nan 8.230 nan 0.000 0.447 85 L N -1.146 120.133 121.223 0.093 0.000 2.959 85 L HA 0.227 4.570 4.340 0.004 0.000 0.259 85 L C 0.512 177.422 176.870 0.066 0.000 1.185 85 L CA -0.155 54.747 54.840 0.104 0.000 0.998 85 L CB 0.286 42.422 42.059 0.129 0.000 1.337 85 L HN 0.251 nan 8.230 nan 0.000 0.555 86 Q N 0.192 120.024 119.800 0.054 0.000 2.368 86 Q HA 0.036 4.379 4.340 0.004 0.000 0.237 86 Q C 0.146 176.172 176.000 0.044 0.000 0.987 86 Q CA -0.402 55.425 55.803 0.039 0.000 0.896 86 Q CB 1.327 30.085 28.738 0.033 0.000 1.241 86 Q HN 0.020 nan 8.270 nan 0.000 0.485 87 D N 0.255 120.669 120.400 0.023 0.000 2.183 87 D HA -0.102 4.540 4.640 0.004 0.000 0.203 87 D C 0.200 176.531 176.300 0.051 0.000 0.969 87 D CA 0.883 54.887 54.000 0.006 0.000 0.842 87 D CB 0.062 40.834 40.800 -0.048 0.000 0.957 87 D HN 0.374 nan 8.370 nan 0.000 0.484 88 N N 1.280 120.008 118.700 0.046 0.000 2.442 88 N HA 0.011 4.753 4.740 0.004 0.000 0.265 88 N C 0.874 176.428 175.510 0.073 0.000 1.138 88 N CA -0.081 53.007 53.050 0.063 0.000 0.956 88 N CB 0.845 39.352 38.487 0.034 0.000 1.067 88 N HN 0.119 nan 8.380 nan 0.000 0.474 89 I N 1.437 122.062 120.570 0.091 0.000 3.810 89 I HA 0.200 4.372 4.170 0.004 0.000 0.322 89 I C 1.586 177.711 176.117 0.013 0.000 1.288 89 I CA -0.293 61.030 61.300 0.039 0.000 1.143 89 I CB 0.032 38.014 38.000 -0.029 0.000 1.012 89 I HN 0.344 nan 8.210 nan 0.000 0.423 90 A N 2.046 124.872 122.820 0.011 0.000 1.917 90 A HA -0.226 4.096 4.320 0.004 0.000 0.219 90 A C 1.940 179.518 177.584 -0.010 0.000 1.182 90 A CA 2.318 54.349 52.037 -0.011 0.000 0.633 90 A CB -0.587 18.409 19.000 -0.007 0.000 0.819 90 A HN 0.526 nan 8.150 nan 0.000 0.448 91 D N -0.134 120.273 120.400 0.012 0.000 2.149 91 D HA 0.009 4.651 4.640 0.004 0.000 0.201 91 D C 2.230 178.551 176.300 0.035 0.000 0.972 91 D CA 1.353 55.364 54.000 0.019 0.000 0.835 91 D CB -0.437 40.380 40.800 0.028 0.000 0.966 91 D HN 0.447 nan 8.370 nan 0.000 0.476 92 A N 0.890 123.749 122.820 0.064 0.000 1.902 92 A HA -0.119 4.204 4.320 0.004 0.000 0.217 92 A C 2.549 180.223 177.584 0.151 0.000 1.181 92 A CA 1.026 53.148 52.037 0.143 0.000 0.623 92 A CB -0.726 18.363 19.000 0.147 0.000 0.818 92 A HN 0.124 nan 8.150 nan 0.000 0.443 93 V N -0.131 119.826 119.914 0.072 0.000 2.295 93 V HA -0.252 3.870 4.120 0.004 0.000 0.246 93 V C 3.074 179.034 176.094 -0.223 0.000 1.049 93 V CA 1.946 64.185 62.300 -0.102 0.000 1.024 93 V CB -1.193 30.541 31.823 -0.148 0.000 0.648 93 V HN 0.616 nan 8.190 nan 0.000 0.447 94 A N -1.296 121.440 122.820 -0.139 0.000 1.940 94 A HA -0.307 4.015 4.320 0.004 0.000 0.219 94 A C 2.404 179.915 177.584 -0.122 0.000 1.176 94 A CA 2.234 54.188 52.037 -0.140 0.000 0.631 94 A CB -1.125 17.835 19.000 -0.067 0.000 0.814 94 A HN 0.622 nan 8.150 nan 0.000 0.446 95 c N -1.081 117.476 118.600 -0.071 0.000 2.466 95 c HA 0.231 4.804 4.570 0.004 0.000 0.278 95 c C 3.182 177.188 174.090 -0.140 0.000 1.288 95 c CA 0.978 57.278 56.329 -0.050 0.000 1.722 95 c CB -1.253 41.278 42.510 0.034 0.000 2.017 95 c HN 0.681 nan 8.230 nan 0.000 0.488 96 A N 0.522 123.245 122.820 -0.161 0.000 1.933 96 A HA -0.186 4.136 4.320 0.004 0.000 0.218 96 A C 2.177 179.653 177.584 -0.180 0.000 1.175 96 A CA 1.882 53.799 52.037 -0.199 0.000 0.628 96 A CB -0.577 18.022 19.000 -0.669 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.444 97 K N -0.858 119.342 120.400 -0.332 0.000 2.057 97 K HA -0.187 4.136 4.320 0.004 0.000 0.207 97 K C 2.313 178.891 176.600 -0.037 0.000 1.049 97 K CA 1.591 57.678 56.287 -0.333 0.000 0.931 97 K CB -0.160 31.881 32.500 -0.765 0.000 0.714 97 K HN 0.387 nan 8.250 nan 0.000 0.440 98 R N 1.412 121.867 120.500 -0.076 0.000 2.073 98 R HA -0.115 4.227 4.340 0.004 0.000 0.234 98 R C 1.900 178.146 176.300 -0.090 0.000 1.134 98 R CA 1.423 57.520 56.100 -0.007 0.000 0.952 98 R CB -0.773 29.544 30.300 0.027 0.000 0.850 98 R HN -0.033 nan 8.270 nan 0.000 0.433 99 V N 0.780 120.450 119.914 -0.407 0.000 2.287 99 V HA -0.253 3.869 4.120 0.004 0.000 0.248 99 V C 2.289 178.195 176.094 -0.314 0.000 1.053 99 V CA 1.939 63.730 62.300 -0.849 0.000 1.027 99 V CB -0.688 30.409 31.823 -1.210 0.000 0.646 99 V HN 0.497 nan 8.190 nan 0.000 0.447 100 V N -1.466 118.404 119.914 -0.074 0.000 3.305 100 V HA -0.025 4.098 4.120 0.004 0.000 0.269 100 V C 2.148 178.271 176.094 0.049 0.000 1.157 100 V CA 1.241 63.556 62.300 0.026 0.000 1.157 100 V CB -1.001 30.917 31.823 0.158 0.000 0.772 100 V HN 0.429 nan 8.190 nan 0.000 0.498 101 R N 0.432 120.982 120.500 0.082 0.000 2.280 101 R HA 0.083 4.425 4.340 0.004 0.000 0.207 101 R C 0.211 176.539 176.300 0.046 0.000 1.043 101 R CA 0.480 56.626 56.100 0.077 0.000 1.006 101 R CB -0.151 30.218 30.300 0.115 0.000 0.885 101 R HN 0.544 nan 8.270 nan 0.000 0.467 102 D N -0.213 120.213 120.400 0.043 0.000 2.354 102 D HA 0.084 4.726 4.640 0.004 0.000 0.247 102 D C -1.415 174.881 176.300 -0.008 0.000 1.138 102 D CA -2.034 51.990 54.000 0.040 0.000 0.958 102 D CB 0.821 41.676 40.800 0.091 0.000 1.144 102 D HN -0.226 nan 8.370 nan 0.000 0.458 103 P HA -0.185 nan 4.420 nan 0.000 0.216 103 P C 0.921 178.193 177.300 -0.047 0.000 1.154 103 P CA 1.463 64.545 63.100 -0.030 0.000 0.865 103 P CB 0.192 31.877 31.700 -0.025 0.000 0.789 104 Q N -0.936 118.830 119.800 -0.057 0.000 2.291 104 Q HA 0.004 4.346 4.340 0.004 0.000 0.206 104 Q C 1.456 177.388 176.000 -0.113 0.000 0.976 104 Q CA 0.837 56.595 55.803 -0.075 0.000 0.875 104 Q CB -0.603 28.086 28.738 -0.082 0.000 0.927 104 Q HN 0.284 nan 8.270 nan 0.000 0.450 105 G N 1.377 110.106 108.800 -0.119 0.000 2.566 105 G HA2 -0.374 3.588 3.960 0.004 0.000 0.280 105 G HA3 -0.374 3.588 3.960 0.004 0.000 0.280 105 G C 0.490 175.257 174.900 -0.222 0.000 1.225 105 G CA 0.152 45.156 45.100 -0.159 0.000 0.966 105 G HN 0.360 nan 8.290 nan 0.000 0.560 106 I N 1.678 122.018 120.570 -0.383 0.000 2.700 106 I HA -0.005 4.167 4.170 0.004 0.000 0.261 106 I C 2.586 178.472 176.117 -0.385 0.000 1.219 106 I CA 1.820 62.794 61.300 -0.544 0.000 1.463 106 I CB -0.230 37.010 38.000 -1.267 0.000 1.092 106 I HN 0.484 nan 8.210 nan 0.000 0.452 107 R N 0.297 120.639 120.500 -0.263 0.000 2.328 107 R HA 0.026 4.368 4.340 0.004 0.000 0.207 107 R C 2.226 178.551 176.300 0.041 0.000 1.056 107 R CA 0.748 56.861 56.100 0.022 0.000 1.016 107 R CB -0.453 29.877 30.300 0.050 0.000 0.872 107 R HN 0.436 nan 8.270 nan 0.000 0.471 108 A N 0.830 123.595 122.820 -0.090 0.000 2.024 108 A HA -0.135 4.188 4.320 0.004 0.000 0.220 108 A C 0.366 177.848 177.584 -0.170 0.000 1.164 108 A CA 0.698 52.594 52.037 -0.235 0.000 0.643 108 A CB -0.185 18.480 19.000 -0.559 0.000 0.806 108 A HN 0.298 nan 8.150 nan 0.000 0.451 109 W N -0.496 120.820 121.300 0.027 0.000 2.316 109 W HA 0.372 5.035 4.660 0.004 0.000 0.308 109 W C 1.051 177.657 176.519 0.144 0.000 1.106 109 W CA -0.725 56.679 57.345 0.098 0.000 1.262 109 W CB 1.268 30.797 29.460 0.115 0.000 1.233 109 W HN 0.013 nan 8.180 nan 0.000 0.447 110 V N 4.789 124.876 119.914 0.289 0.000 2.594 110 V HA -0.267 3.855 4.120 0.004 0.000 0.253 110 V C 2.001 178.200 176.094 0.176 0.000 1.069 110 V CA 2.754 65.171 62.300 0.195 0.000 1.082 110 V CB -0.323 31.571 31.823 0.118 0.000 0.680 110 V HN 0.634 nan 8.190 nan 0.000 0.469 111 A N -1.023 121.929 122.820 0.220 0.000 1.972 111 A HA -0.265 4.058 4.320 0.004 0.000 0.219 111 A C 1.908 179.542 177.584 0.083 0.000 1.169 111 A CA 1.873 53.985 52.037 0.124 0.000 0.635 111 A CB -0.991 18.119 19.000 0.183 0.000 0.810 111 A HN 0.866 nan 8.150 nan 0.000 0.446 112 W N 0.682 122.017 121.300 0.058 0.000 2.354 112 W HA -0.171 4.492 4.660 0.004 0.000 0.315 112 W C 2.391 178.892 176.519 -0.030 0.000 1.206 112 W CA 1.990 59.335 57.345 0.000 0.000 1.290 112 W CB -0.158 29.311 29.460 0.015 0.000 1.152 112 W HN 0.233 nan 8.180 nan 0.000 0.489 113 R N -0.060 120.513 120.500 0.122 0.000 2.083 113 R HA -0.194 4.148 4.340 0.004 0.000 0.237 113 R C 1.897 178.052 176.300 -0.242 0.000 1.137 113 R CA 1.785 57.832 56.100 -0.088 0.000 0.951 113 R CB -0.806 29.548 30.300 0.091 0.000 0.851 113 R HN 0.253 nan 8.270 nan 0.000 0.434 114 N N 0.113 118.703 118.700 -0.183 0.000 2.250 114 N HA -0.064 4.678 4.740 0.004 0.000 0.181 114 N C 1.492 176.797 175.510 -0.342 0.000 1.017 114 N CA 1.012 53.926 53.050 -0.226 0.000 0.866 114 N CB 0.071 38.450 38.487 -0.179 0.000 0.985 114 N HN 0.216 nan 8.380 nan 0.000 0.429 115 R N -0.947 119.287 120.500 -0.443 0.000 2.335 115 R HA 0.298 4.640 4.340 0.004 0.000 0.210 115 R C 0.966 176.983 176.300 -0.472 0.000 0.892 115 R CA 0.175 55.908 56.100 -0.611 0.000 1.048 115 R CB 0.335 29.991 30.300 -1.073 0.000 1.067 115 R HN 0.241 nan 8.270 nan 0.000 0.524 116 c N -0.260 117.994 118.600 -0.576 0.000 3.054 116 c HA 0.139 4.711 4.570 0.004 0.000 0.527 116 c C 1.143 174.779 174.090 -0.758 0.000 1.347 116 c CA -0.429 55.541 56.329 -0.600 0.000 2.453 116 c CB 0.173 42.173 42.510 -0.850 0.000 3.406 116 c HN 0.393 nan 8.230 nan 0.000 0.562 117 Q N 2.223 121.315 119.800 -1.180 0.000 2.286 117 Q HA 0.009 4.352 4.340 0.004 0.000 0.290 117 Q C -0.112 175.648 176.000 -0.400 0.000 1.049 117 Q CA 1.002 56.224 55.803 -0.967 0.000 0.923 117 Q CB -0.117 28.027 28.738 -0.990 0.000 1.183 117 Q HN 0.683 nan 8.270 nan 0.000 0.383 118 N N 1.843 120.414 118.700 -0.215 0.000 2.747 118 N HA -0.224 4.519 4.740 0.004 0.000 0.249 118 N C -1.132 174.322 175.510 -0.095 0.000 1.107 118 N CA 0.727 53.713 53.050 -0.107 0.000 0.707 118 N CB -0.453 37.980 38.487 -0.091 0.000 1.054 118 N HN 0.585 nan 8.380 nan 0.000 0.555 119 R N 0.031 120.474 120.500 -0.095 0.000 2.892 119 R HA 0.300 4.642 4.340 0.004 0.000 0.265 119 R C -0.808 175.498 176.300 0.010 0.000 1.025 119 R CA -0.915 55.157 56.100 -0.047 0.000 0.982 119 R CB 0.850 31.123 30.300 -0.046 0.000 1.185 119 R HN -0.034 nan 8.270 nan 0.000 0.484 120 D N 1.964 122.382 120.400 0.028 0.000 2.383 120 D HA 0.045 4.687 4.640 0.004 0.000 0.245 120 D C 0.837 177.197 176.300 0.101 0.000 1.263 120 D CA -0.130 53.899 54.000 0.047 0.000 0.936 120 D CB 0.890 41.704 40.800 0.023 0.000 1.053 120 D HN 0.387 nan 8.370 nan 0.000 0.507 121 V N 1.864 121.869 119.914 0.153 0.000 3.596 121 V HA 0.183 4.305 4.120 0.004 0.000 0.289 121 V C 1.845 178.102 176.094 0.271 0.000 1.336 121 V CA -0.022 62.470 62.300 0.320 0.000 1.137 121 V CB -0.510 31.503 31.823 0.317 0.000 0.966 121 V HN 0.280 nan 8.190 nan 0.000 0.428 122 R N 1.779 122.354 120.500 0.126 0.000 2.127 122 R HA -0.201 4.142 4.340 0.004 0.000 0.238 122 R C 2.406 178.730 176.300 0.040 0.000 1.134 122 R CA 2.010 58.162 56.100 0.086 0.000 0.975 122 R CB -0.423 29.905 30.300 0.048 0.000 0.865 122 R HN 0.879 nan 8.270 nan 0.000 0.447 123 Q N -0.081 119.682 119.800 -0.061 0.000 2.152 123 Q HA -0.235 4.107 4.340 0.004 0.000 0.206 123 Q C 1.259 177.141 176.000 -0.197 0.000 0.985 123 Q CA 1.832 57.522 55.803 -0.189 0.000 0.863 123 Q CB -0.654 27.872 28.738 -0.354 0.000 0.904 123 Q HN 0.433 nan 8.270 nan 0.000 0.422 124 Y N 1.241 121.586 120.300 0.075 0.000 2.333 124 Y HA -0.107 4.445 4.550 0.003 0.000 0.290 124 Y C 2.330 178.262 175.900 0.054 0.000 1.144 124 Y CA 1.223 59.374 58.100 0.085 0.000 1.228 124 Y CB 0.001 38.535 38.460 0.123 0.000 0.985 124 Y HN 0.256 nan 8.280 nan 0.000 0.542 125 V N -1.548 118.462 119.914 0.161 0.000 3.578 125 V HA 0.101 4.224 4.120 0.004 0.000 0.290 125 V C 0.601 176.727 176.094 0.052 0.000 1.376 125 V CA -0.341 62.018 62.300 0.098 0.000 1.083 125 V CB -0.836 31.048 31.823 0.103 0.000 0.911 125 V HN 0.343 nan 8.190 nan 0.000 0.433 126 Q N 1.740 121.560 119.800 0.034 0.000 2.263 126 Q HA 0.372 4.714 4.340 0.004 0.000 0.289 126 Q C 1.000 177.006 176.000 0.010 0.000 1.061 126 Q CA 0.772 56.584 55.803 0.015 0.000 0.927 126 Q CB 0.369 29.106 28.738 -0.002 0.000 1.154 126 Q HN 1.095 nan 8.270 nan 0.000 0.378 127 G N 2.492 111.299 108.800 0.011 0.000 2.155 127 G HA2 -0.313 3.649 3.960 0.004 0.000 0.257 127 G HA3 -0.313 3.649 3.960 0.004 0.000 0.257 127 G C 0.435 175.339 174.900 0.008 0.000 0.983 127 G CA 0.147 45.252 45.100 0.008 0.000 0.676 127 G HN 0.775 nan 8.290 nan 0.000 0.528 128 c N 0.224 118.831 118.600 0.011 0.000 2.618 128 c HA 0.531 5.103 4.570 0.004 0.000 0.264 128 c C 2.335 176.430 174.090 0.008 0.000 1.334 128 c CA 0.502 56.835 56.329 0.007 0.000 1.731 128 c CB -0.958 41.556 42.510 0.006 0.000 1.852 128 c HN 2.064 nan 8.230 nan 0.000 0.566 129 G N 1.274 110.081 108.800 0.011 0.000 2.176 129 G HA2 -0.170 3.792 3.960 0.004 0.000 0.252 129 G HA3 -0.170 3.792 3.960 0.004 0.000 0.252 129 G C 0.082 174.990 174.900 0.014 0.000 1.024 129 G CA 0.591 45.698 45.100 0.011 0.000 0.755 129 G HN 0.889 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.925 119.914 0.019 0.000 2.409 130 V HA 0.000 4.122 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 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556