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 1ckg_1_B DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE SVDYGIFQIN 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 0.000 176.576 176.600 -0.039 0.000 0.988 1 K CA 0.000 56.218 56.287 -0.115 0.000 0.838 1 K CB 0.000 32.326 32.500 -0.291 0.000 1.064 2 V N 5.575 125.472 119.914 -0.029 0.000 2.333 2 V HA 0.402 4.521 4.120 -0.001 0.000 0.274 2 V C -0.195 175.949 176.094 0.084 0.000 1.028 2 V CA -0.493 61.856 62.300 0.083 0.000 0.851 2 V CB 0.129 31.986 31.823 0.056 0.000 1.000 2 V HN 0.531 nan 8.190 nan 0.000 0.456 3 F N 3.089 123.041 119.950 0.004 0.000 2.406 3 F HA 0.386 4.912 4.527 -0.000 0.000 0.327 3 F C 0.899 176.679 175.800 -0.034 0.000 1.153 3 F CA -0.496 57.475 58.000 -0.050 0.000 1.218 3 F CB 0.730 39.648 39.000 -0.137 0.000 1.215 3 F HN 0.639 nan 8.300 nan 0.000 0.570 4 E N 0.954 121.246 120.200 0.153 0.000 2.283 4 E HA 0.323 4.672 4.350 -0.001 0.000 0.271 4 E C 1.029 177.606 176.600 -0.038 0.000 1.031 4 E CA -0.724 55.724 56.400 0.079 0.000 0.868 4 E CB 0.987 30.715 29.700 0.047 0.000 1.094 4 E HN 0.561 nan 8.360 nan 0.000 0.401 5 R N 1.784 122.243 120.500 -0.069 0.000 2.179 5 R HA -0.268 4.072 4.340 -0.001 0.000 0.238 5 R C 1.537 177.735 176.300 -0.170 0.000 1.119 5 R CA 2.771 58.750 56.100 -0.202 0.000 0.915 5 R CB -0.925 29.390 30.300 0.025 0.000 0.870 5 R HN 0.828 nan 8.270 nan 0.000 0.432 6 c N 0.315 118.880 118.600 -0.058 0.000 2.422 6 c HA -0.043 4.527 4.570 -0.001 0.000 0.279 6 c C 2.538 176.609 174.090 -0.031 0.000 1.305 6 c CA 0.830 57.137 56.329 -0.036 0.000 1.757 6 c CB -0.966 41.541 42.510 -0.006 0.000 1.962 6 c HN 0.679 nan 8.230 nan 0.000 0.499 7 E N 0.746 120.945 120.200 -0.001 0.000 2.077 7 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 7 E C 2.052 178.684 176.600 0.053 0.000 0.989 7 E CA 1.093 57.533 56.400 0.067 0.000 0.800 7 E CB -0.171 29.615 29.700 0.144 0.000 0.746 7 E HN 0.526 nan 8.360 nan 0.000 0.452 8 L N 0.845 122.013 121.223 -0.092 0.000 2.056 8 L HA -0.012 4.327 4.340 -0.001 0.000 0.207 8 L C 2.324 179.030 176.870 -0.275 0.000 1.078 8 L CA 2.069 56.654 54.840 -0.425 0.000 0.749 8 L CB -0.734 40.867 42.059 -0.764 0.000 0.901 8 L HN 0.185 nan 8.230 nan 0.000 0.433 9 A N -0.183 122.524 122.820 -0.188 0.000 1.917 9 A HA -0.268 4.051 4.320 -0.001 0.000 0.219 9 A C 2.438 179.983 177.584 -0.065 0.000 1.182 9 A CA 2.141 54.121 52.037 -0.096 0.000 0.633 9 A CB -0.621 18.352 19.000 -0.045 0.000 0.819 9 A HN 0.532 nan 8.150 nan 0.000 0.448 10 R N -1.312 119.158 120.500 -0.050 0.000 2.115 10 R HA -0.049 4.290 4.340 -0.001 0.000 0.226 10 R C 2.174 178.451 176.300 -0.038 0.000 1.100 10 R CA 1.584 57.667 56.100 -0.028 0.000 0.980 10 R CB -0.509 29.787 30.300 -0.007 0.000 0.875 10 R HN 0.556 nan 8.270 nan 0.000 0.445 11 T N 1.557 116.076 114.554 -0.057 0.000 2.812 11 T HA -0.016 4.334 4.350 -0.001 0.000 0.264 11 T C 1.898 176.536 174.700 -0.104 0.000 1.042 11 T CA 0.793 62.858 62.100 -0.057 0.000 1.140 11 T CB -0.075 68.775 68.868 -0.031 0.000 0.870 11 T HN 0.106 nan 8.240 nan 0.000 0.445 12 L N 1.002 122.134 121.223 -0.151 0.000 2.042 12 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 12 L C 2.678 179.462 176.870 -0.142 0.000 1.076 12 L CA 1.500 56.232 54.840 -0.180 0.000 0.749 12 L CB -0.524 41.426 42.059 -0.180 0.000 0.893 12 L HN 0.279 nan 8.230 nan 0.000 0.432 13 K N 1.277 121.628 120.400 -0.082 0.000 2.026 13 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 13 K C 2.269 178.841 176.600 -0.045 0.000 1.048 13 K CA 1.762 58.022 56.287 -0.044 0.000 0.929 13 K CB -0.107 32.383 32.500 -0.016 0.000 0.713 13 K HN 0.332 nan 8.250 nan 0.000 0.439 14 R N 0.542 121.015 120.500 -0.046 0.000 2.235 14 R HA -0.026 4.314 4.340 -0.001 0.000 0.213 14 R C 1.530 177.798 176.300 -0.054 0.000 1.059 14 R CA 0.957 57.035 56.100 -0.037 0.000 0.997 14 R CB -0.328 29.958 30.300 -0.024 0.000 0.884 14 R HN 0.236 nan 8.270 nan 0.000 0.462 15 L N 1.114 122.284 121.223 -0.088 0.000 2.629 15 L HA 0.292 4.631 4.340 -0.001 0.000 0.230 15 L C 0.535 177.318 176.870 -0.145 0.000 1.151 15 L CA 0.306 55.076 54.840 -0.117 0.000 0.924 15 L CB 0.153 42.123 42.059 -0.147 0.000 1.137 15 L HN 0.587 nan 8.230 nan 0.000 0.457 16 G N 0.387 109.126 108.800 -0.102 0.000 2.272 16 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.280 16 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.280 16 G C 0.696 175.532 174.900 -0.106 0.000 1.067 16 G CA 0.167 45.226 45.100 -0.069 0.000 0.902 16 G HN 0.175 nan 8.290 nan 0.000 0.500 17 M N -0.341 119.159 119.600 -0.167 0.000 2.501 17 M HA 0.149 4.628 4.480 -0.001 0.000 0.261 17 M C 0.884 177.237 176.300 0.087 0.000 1.129 17 M CA 0.130 55.273 55.300 -0.261 0.000 1.126 17 M CB -0.292 31.911 32.600 -0.661 0.000 1.359 17 M HN 0.307 nan 8.290 nan 0.000 0.471 18 D N 0.798 121.258 120.400 0.100 0.000 2.383 18 D HA 0.322 4.962 4.640 -0.001 0.000 0.252 18 D C 1.242 177.656 176.300 0.190 0.000 1.166 18 D CA 1.451 55.558 54.000 0.179 0.000 0.879 18 D CB 0.633 41.498 40.800 0.109 0.000 1.164 18 D HN 0.540 nan 8.370 nan 0.000 0.462 19 G N 3.489 112.414 108.800 0.209 0.000 2.205 19 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.261 19 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.261 19 G C 0.353 175.350 174.900 0.162 0.000 0.980 19 G CA 0.414 45.599 45.100 0.142 0.000 0.632 19 G HN 0.613 nan 8.290 nan 0.000 0.533 20 Y N 1.390 121.782 120.300 0.154 0.000 2.677 20 Y HA 0.364 4.914 4.550 -0.000 0.000 0.335 20 Y C 1.419 177.395 175.900 0.127 0.000 1.162 20 Y CA 0.762 58.946 58.100 0.140 0.000 1.483 20 Y CB 0.288 38.846 38.460 0.164 0.000 1.209 20 Y HN 0.337 nan 8.280 nan 0.000 0.528 21 R N 3.704 123.982 120.500 -0.370 0.000 3.875 21 R HA -0.208 4.131 4.340 -0.001 0.000 0.321 21 R C 0.984 177.206 176.300 -0.129 0.000 1.196 21 R CA 1.191 57.131 56.100 -0.266 0.000 0.868 21 R CB -1.692 28.491 30.300 -0.195 0.000 1.333 21 R HN 1.393 nan 8.270 nan 0.000 0.522 22 G N -1.326 107.427 108.800 -0.078 0.000 2.176 22 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 22 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 22 G C 0.251 175.112 174.900 -0.065 0.000 0.979 22 G CA 0.121 45.186 45.100 -0.058 0.000 0.641 22 G HN 0.352 nan 8.290 nan 0.000 0.530 23 I N 3.037 123.557 120.570 -0.083 0.000 2.322 23 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 23 I C 1.199 177.289 176.117 -0.046 0.000 1.060 23 I CA -0.139 61.029 61.300 -0.221 0.000 1.309 23 I CB 1.252 38.859 38.000 -0.656 0.000 1.415 23 I HN 0.307 nan 8.210 nan 0.000 0.492 24 S N 5.394 121.078 115.700 -0.027 0.000 2.584 24 S HA 0.108 4.577 4.470 -0.001 0.000 0.270 24 S C 1.005 175.714 174.600 0.182 0.000 1.346 24 S CA -0.752 57.501 58.200 0.088 0.000 1.018 24 S CB 1.218 64.464 63.200 0.076 0.000 0.899 24 S HN 0.598 nan 8.310 nan 0.000 0.542 25 L N 1.983 123.350 121.223 0.239 0.000 2.043 25 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 25 L C 2.639 179.652 176.870 0.239 0.000 1.075 25 L CA 2.394 57.404 54.840 0.282 0.000 0.752 25 L CB -1.574 40.582 42.059 0.161 0.000 0.891 25 L HN 0.964 nan 8.230 nan 0.000 0.432 26 A N -0.918 122.010 122.820 0.180 0.000 1.940 26 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 26 A C 2.168 179.847 177.584 0.157 0.000 1.176 26 A CA 1.969 54.120 52.037 0.191 0.000 0.631 26 A CB -0.716 18.401 19.000 0.196 0.000 0.814 26 A HN 0.637 nan 8.150 nan 0.000 0.446 27 N N -1.454 117.315 118.700 0.115 0.000 2.216 27 N HA -0.139 4.601 4.740 -0.001 0.000 0.183 27 N C 1.630 177.155 175.510 0.023 0.000 1.017 27 N CA 1.179 54.291 53.050 0.104 0.000 0.861 27 N CB -0.251 38.252 38.487 0.027 0.000 0.986 27 N HN 0.766 nan 8.380 nan 0.000 0.428 28 W N 1.203 122.498 121.300 -0.009 0.000 2.381 28 W HA 0.012 4.672 4.660 -0.001 0.000 0.301 28 W C 2.419 178.948 176.519 0.017 0.000 1.205 28 W CA 0.214 57.525 57.345 -0.057 0.000 1.285 28 W CB -0.092 29.325 29.460 -0.072 0.000 1.133 28 W HN 0.002 nan 8.180 nan 0.000 0.521 29 M N -0.965 118.783 119.600 0.246 0.000 2.159 29 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 29 M C 2.166 178.467 176.300 0.002 0.000 1.063 29 M CA 1.180 56.568 55.300 0.148 0.000 1.110 29 M CB -1.889 30.802 32.600 0.151 0.000 1.374 29 M HN 0.188 nan 8.290 nan 0.000 0.411 30 c N 0.511 118.948 118.600 -0.271 0.000 2.440 30 c HA -0.122 4.447 4.570 -0.001 0.000 0.278 30 c C 2.801 176.884 174.090 -0.013 0.000 1.295 30 c CA 0.627 56.601 56.329 -0.591 0.000 1.738 30 c CB -1.220 40.971 42.510 -0.531 0.000 1.987 30 c HN 0.525 nan 8.230 nan 0.000 0.492 31 L N 2.034 123.333 121.223 0.127 0.000 1.994 31 L HA 0.071 4.411 4.340 -0.001 0.000 0.208 31 L C 2.676 179.600 176.870 0.089 0.000 1.071 31 L CA 2.624 57.545 54.840 0.135 0.000 0.745 31 L CB -0.975 41.074 42.059 -0.017 0.000 0.892 31 L HN 0.325 nan 8.230 nan 0.000 0.431 32 A N -0.183 122.728 122.820 0.152 0.000 1.873 32 A HA -0.319 4.000 4.320 -0.001 0.000 0.218 32 A C 2.329 179.904 177.584 -0.015 0.000 1.193 32 A CA 2.301 54.402 52.037 0.108 0.000 0.629 32 A CB -0.836 18.278 19.000 0.189 0.000 0.826 32 A HN 0.503 nan 8.150 nan 0.000 0.447 33 K N -0.703 119.642 120.400 -0.092 0.000 2.000 33 K HA -0.225 4.094 4.320 -0.001 0.000 0.218 33 K C 1.507 177.756 176.600 -0.585 0.000 1.053 33 K CA 2.391 58.288 56.287 -0.649 0.000 0.946 33 K CB -0.766 31.405 32.500 -0.549 0.000 0.723 33 K HN 0.643 nan 8.250 nan 0.000 0.446 34 W N 0.775 122.000 121.300 -0.126 0.000 2.800 34 W HA 0.088 4.747 4.660 -0.001 0.000 0.249 34 W C 1.922 178.414 176.519 -0.045 0.000 1.294 34 W CA 0.100 57.401 57.345 -0.073 0.000 1.402 34 W CB 0.283 29.718 29.460 -0.041 0.000 1.126 34 W HN 0.179 nan 8.180 nan 0.000 0.652 35 E N -0.585 119.673 120.200 0.097 0.000 2.166 35 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 35 E C 1.878 178.496 176.600 0.029 0.000 0.967 35 E CA 1.507 57.956 56.400 0.081 0.000 0.840 35 E CB -0.130 29.589 29.700 0.033 0.000 0.795 35 E HN 0.277 nan 8.360 nan 0.000 0.470 36 S N -2.021 113.653 115.700 -0.045 0.000 2.817 36 S HA 0.293 4.763 4.470 -0.001 0.000 0.262 36 S C 1.328 175.859 174.600 -0.115 0.000 1.051 36 S CA 0.513 58.680 58.200 -0.055 0.000 1.185 36 S CB 0.865 64.037 63.200 -0.046 0.000 1.152 36 S HN 0.203 nan 8.310 nan 0.000 0.653 37 G N 1.374 110.020 108.800 -0.258 0.000 2.225 37 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.267 37 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.267 37 G C 0.326 175.057 174.900 -0.281 0.000 1.024 37 G CA 0.290 45.155 45.100 -0.392 0.000 0.784 37 G HN 0.948 nan 8.290 nan 0.000 0.507 38 Y N -2.967 117.276 120.300 -0.095 0.000 4.569 38 Y HA -0.185 4.365 4.550 -0.001 0.000 0.237 38 Y C 0.832 176.743 175.900 0.019 0.000 1.090 38 Y CA 0.328 58.386 58.100 -0.068 0.000 2.052 38 Y CB -2.263 36.186 38.460 -0.019 0.000 1.621 38 Y HN 0.674 nan 8.280 nan 0.000 0.682 39 N N 0.999 119.761 118.700 0.104 0.000 2.425 39 N HA 0.273 5.013 4.740 -0.001 0.000 0.268 39 N C 1.072 176.621 175.510 0.064 0.000 0.991 39 N CA 0.501 53.602 53.050 0.085 0.000 0.931 39 N CB 1.237 39.744 38.487 0.034 0.000 1.130 39 N HN 0.248 nan 8.380 nan 0.000 0.493 40 T N 1.055 115.666 114.554 0.095 0.000 3.035 40 T HA 0.031 4.381 4.350 -0.001 0.000 0.268 40 T C 1.222 175.960 174.700 0.063 0.000 1.109 40 T CA 0.779 62.923 62.100 0.073 0.000 1.119 40 T CB 0.067 68.999 68.868 0.107 0.000 0.900 40 T HN 0.329 nan 8.240 nan 0.000 0.503 41 R N 1.261 121.793 120.500 0.053 0.000 2.300 41 R HA 0.473 4.813 4.340 -0.001 0.000 0.199 41 R C 1.111 177.437 176.300 0.044 0.000 0.920 41 R CA 0.289 56.421 56.100 0.053 0.000 1.046 41 R CB -0.556 29.765 30.300 0.036 0.000 0.984 41 R HN 0.550 nan 8.270 nan 0.000 0.493 42 A N 1.862 124.702 122.820 0.033 0.000 2.540 42 A HA 0.196 4.516 4.320 -0.001 0.000 0.239 42 A C 0.495 178.082 177.584 0.005 0.000 1.061 42 A CA 0.485 52.532 52.037 0.018 0.000 0.758 42 A CB 0.063 19.072 19.000 0.014 0.000 0.991 42 A HN 0.302 nan 8.150 nan 0.000 0.502 43 T N -0.234 114.301 114.554 -0.031 0.000 2.909 43 T HA 0.611 4.961 4.350 -0.001 0.000 0.299 43 T C -0.931 173.733 174.700 -0.060 0.000 1.073 43 T CA -0.870 61.157 62.100 -0.120 0.000 0.999 43 T CB 1.552 70.296 68.868 -0.206 0.000 1.098 43 T HN 0.685 nan 8.240 nan 0.000 0.477 44 N N 1.074 119.736 118.700 -0.062 0.000 2.480 44 N HA 0.398 5.137 4.740 -0.001 0.000 0.289 44 N C -1.877 173.665 175.510 0.053 0.000 1.073 44 N CA -0.702 52.361 53.050 0.023 0.000 0.885 44 N CB 1.271 39.787 38.487 0.048 0.000 1.421 44 N HN 0.767 nan 8.380 nan 0.000 0.503 45 Y N 3.390 123.667 120.300 -0.038 0.000 2.313 45 Y HA 0.471 5.020 4.550 -0.000 0.000 0.332 45 Y C -0.707 175.199 175.900 0.011 0.000 1.071 45 Y CA -0.573 57.516 58.100 -0.019 0.000 1.169 45 Y CB 0.730 39.180 38.460 -0.017 0.000 1.192 45 Y HN 0.470 nan 8.280 nan 0.000 0.487 46 N N 5.717 124.066 118.700 -0.585 0.000 2.476 46 N HA 0.306 5.046 4.740 -0.001 0.000 0.257 46 N C 0.157 175.174 175.510 -0.822 0.000 0.970 46 N CA 0.136 52.886 53.050 -0.499 0.000 0.938 46 N CB 1.960 40.322 38.487 -0.208 0.000 1.144 46 N HN 0.866 nan 8.380 nan 0.000 0.500 47 A N 2.588 124.982 122.820 -0.709 0.000 1.972 47 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 47 A C 1.994 179.463 177.584 -0.193 0.000 1.169 47 A CA 1.831 53.605 52.037 -0.438 0.000 0.635 47 A CB -0.707 18.227 19.000 -0.111 0.000 0.810 47 A HN 0.687 nan 8.150 nan 0.000 0.446 48 G N 1.069 109.777 108.800 -0.152 0.000 2.639 48 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 48 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 48 G C 1.030 175.895 174.900 -0.057 0.000 1.267 48 G CA 1.445 46.499 45.100 -0.076 0.000 0.801 48 G HN 0.696 nan 8.290 nan 0.000 0.592 49 D N -1.334 119.028 120.400 -0.063 0.000 2.349 49 D HA 0.062 4.702 4.640 -0.001 0.000 0.215 49 D C 1.414 177.705 176.300 -0.015 0.000 1.016 49 D CA 0.025 54.010 54.000 -0.026 0.000 0.870 49 D CB -0.081 40.713 40.800 -0.009 0.000 0.917 49 D HN 0.389 nan 8.370 nan 0.000 0.524 50 R N -0.367 120.089 120.500 -0.074 0.000 3.532 50 R HA -0.185 4.155 4.340 -0.001 0.000 0.284 50 R C -0.847 175.501 176.300 0.081 0.000 1.140 50 R CA 0.747 56.844 56.100 -0.005 0.000 0.768 50 R CB -2.080 28.282 30.300 0.103 0.000 1.252 50 R HN 0.476 nan 8.270 nan 0.000 0.454 51 S N -1.706 114.006 115.700 0.021 0.000 2.747 51 S HA 0.843 5.313 4.470 -0.001 0.000 0.300 51 S C 0.042 174.722 174.600 0.132 0.000 1.121 51 S CA -0.581 57.688 58.200 0.114 0.000 0.995 51 S CB 2.764 66.027 63.200 0.106 0.000 1.113 51 S HN 0.084 nan 8.310 nan 0.000 0.547 52 V N 1.396 121.431 119.914 0.202 0.000 2.709 52 V HA 0.457 4.576 4.120 -0.001 0.000 0.308 52 V C -1.182 174.962 176.094 0.084 0.000 1.062 52 V CA -0.873 61.480 62.300 0.088 0.000 0.901 52 V CB 1.977 33.768 31.823 -0.053 0.000 1.003 52 V HN 0.935 nan 8.190 nan 0.000 0.425 53 D N 2.723 123.120 120.400 -0.006 0.000 2.225 53 D HA 0.460 5.100 4.640 -0.001 0.000 0.248 53 D C -1.137 175.144 176.300 -0.030 0.000 1.096 53 D CA 0.128 54.205 54.000 0.127 0.000 0.863 53 D CB 1.649 42.542 40.800 0.154 0.000 1.156 53 D HN 0.415 nan 8.370 nan 0.000 0.450 54 Y N 0.373 120.777 120.300 0.174 0.000 2.393 54 Y HA 0.473 5.023 4.550 -0.001 0.000 0.341 54 Y C 1.228 177.202 175.900 0.123 0.000 0.988 54 Y CA -0.348 57.835 58.100 0.138 0.000 1.078 54 Y CB 1.938 40.477 38.460 0.131 0.000 1.203 54 Y HN 0.652 nan 8.280 nan 0.000 0.453 55 G N 2.410 111.336 108.800 0.211 0.000 2.697 55 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.240 55 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.240 55 G C 0.830 175.736 174.900 0.010 0.000 1.346 55 G CA -0.157 45.008 45.100 0.109 0.000 0.887 55 G HN 0.666 nan 8.290 nan 0.000 0.569 56 I N -0.595 119.892 120.570 -0.138 0.000 2.236 56 I HA -0.178 3.992 4.170 -0.001 0.000 0.249 56 I C 2.323 178.170 176.117 -0.449 0.000 1.102 56 I CA 2.296 63.367 61.300 -0.382 0.000 1.365 56 I CB -0.562 37.000 38.000 -0.730 0.000 1.051 56 I HN 0.388 nan 8.210 nan 0.000 0.420 57 F N 0.090 120.037 119.950 -0.005 0.000 2.695 57 F HA 0.207 4.733 4.527 -0.000 0.000 0.303 57 F C 0.760 176.610 175.800 0.084 0.000 1.091 57 F CA -0.529 57.419 58.000 -0.087 0.000 1.300 57 F CB -0.245 38.703 39.000 -0.087 0.000 1.071 57 F HN 0.024 nan 8.300 nan 0.000 0.578 58 Q N 1.132 121.105 119.800 0.288 0.000 2.454 58 Q HA -0.204 4.135 4.340 -0.001 0.000 0.341 58 Q C -0.361 175.943 176.000 0.506 0.000 1.437 58 Q CA 0.589 56.599 55.803 0.345 0.000 0.935 58 Q CB -1.784 27.132 28.738 0.296 0.000 1.164 58 Q HN 0.462 nan 8.270 nan 0.000 0.373 59 I N 1.308 122.150 120.570 0.453 0.000 2.371 59 I HA 0.099 4.269 4.170 -0.001 0.000 0.290 59 I C 1.275 177.646 176.117 0.424 0.000 1.028 59 I CA -0.123 61.411 61.300 0.390 0.000 1.345 59 I CB 0.685 38.867 38.000 0.303 0.000 1.407 59 I HN 0.205 nan 8.210 nan 0.000 0.501 60 N N 3.872 122.820 118.700 0.412 0.000 2.518 60 N HA -0.023 4.717 4.740 -0.001 0.000 0.266 60 N C 1.007 176.782 175.510 0.441 0.000 1.196 60 N CA 0.028 53.325 53.050 0.412 0.000 0.947 60 N CB 1.146 39.831 38.487 0.331 0.000 1.098 60 N HN 0.707 nan 8.380 nan 0.000 0.450 61 S N 2.935 118.865 115.700 0.382 0.000 2.607 61 S HA -0.038 4.432 4.470 -0.001 0.000 0.224 61 S C 1.664 176.369 174.600 0.176 0.000 0.969 61 S CA 0.132 58.507 58.200 0.291 0.000 0.927 61 S CB 0.128 63.546 63.200 0.362 0.000 0.772 61 S HN 0.643 nan 8.310 nan 0.000 0.533 62 R N 0.252 120.852 120.500 0.168 0.000 2.066 62 R HA 0.035 4.375 4.340 -0.001 0.000 0.232 62 R C 1.888 178.215 176.300 0.046 0.000 1.131 62 R CA 1.636 57.796 56.100 0.099 0.000 0.955 62 R CB -0.416 29.941 30.300 0.095 0.000 0.851 62 R HN 0.578 nan 8.270 nan 0.000 0.432 63 Y N -2.165 118.018 120.300 -0.195 0.000 2.526 63 Y HA 0.174 4.724 4.550 -0.001 0.000 0.265 63 Y C 0.844 176.399 175.900 -0.575 0.000 1.092 63 Y CA -0.282 57.537 58.100 -0.468 0.000 1.277 63 Y CB 0.196 38.217 38.460 -0.732 0.000 1.228 63 Y HN 0.025 nan 8.280 nan 0.000 0.507 64 W N 0.396 121.721 121.300 0.041 0.000 2.526 64 W HA 0.144 4.804 4.660 -0.001 0.000 0.294 64 W C 0.966 177.452 176.519 -0.054 0.000 1.181 64 W CA 1.106 58.441 57.345 -0.017 0.000 1.373 64 W CB -0.526 28.986 29.460 0.086 0.000 1.112 64 W HN 0.071 nan 8.180 nan 0.000 0.545 65 c N -0.521 118.175 118.600 0.160 0.000 2.913 65 c HA 0.700 5.269 4.570 -0.001 0.000 0.322 65 c C -0.464 173.617 174.090 -0.014 0.000 1.292 65 c CA -1.310 55.045 56.329 0.045 0.000 1.649 65 c CB 0.907 43.415 42.510 -0.003 0.000 2.139 65 c HN 0.221 nan 8.230 nan 0.000 0.475 66 N N 0.546 119.219 118.700 -0.046 0.000 2.392 66 N HA 0.487 5.227 4.740 -0.001 0.000 0.283 66 N C -0.257 175.211 175.510 -0.070 0.000 1.003 66 N CA -0.191 52.835 53.050 -0.040 0.000 0.892 66 N CB 1.194 39.664 38.487 -0.028 0.000 1.193 66 N HN 0.852 nan 8.380 nan 0.000 0.487 67 D N 1.922 122.302 120.400 -0.033 0.000 2.479 67 D HA 0.210 4.849 4.640 -0.001 0.000 0.218 67 D C 1.121 177.438 176.300 0.028 0.000 1.177 67 D CA 0.096 54.084 54.000 -0.019 0.000 0.830 67 D CB -0.361 40.466 40.800 0.045 0.000 1.014 67 D HN 0.718 nan 8.370 nan 0.000 0.503 68 G N 1.903 110.715 108.800 0.019 0.000 2.196 68 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.268 68 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.268 68 G C 0.663 175.586 174.900 0.039 0.000 0.975 68 G CA 0.884 45.998 45.100 0.024 0.000 0.648 68 G HN 0.619 nan 8.290 nan 0.000 0.538 69 K N -0.679 119.758 120.400 0.061 0.000 2.792 69 K HA 0.448 4.767 4.320 -0.001 0.000 0.207 69 K C -0.425 176.226 176.600 0.085 0.000 1.103 69 K CA -0.178 56.150 56.287 0.069 0.000 1.048 69 K CB 0.623 33.168 32.500 0.076 0.000 0.777 69 K HN 0.104 nan 8.250 nan 0.000 0.468 70 T N 3.004 117.603 114.554 0.075 0.000 3.009 70 T HA 0.301 4.651 4.350 -0.001 0.000 0.346 70 T C -2.715 172.016 174.700 0.052 0.000 1.092 70 T CA -1.346 60.802 62.100 0.079 0.000 1.080 70 T CB 1.513 70.440 68.868 0.098 0.000 1.037 70 T HN 0.060 nan 8.240 nan 0.000 0.487 71 P HA 0.304 nan 4.420 nan 0.000 0.267 71 P C 1.161 178.477 177.300 0.026 0.000 1.200 71 P CA 0.758 63.877 63.100 0.031 0.000 0.772 71 P CB 0.350 32.068 31.700 0.030 0.000 0.855 72 G N 0.999 109.808 108.800 0.016 0.000 2.184 72 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.264 72 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.264 72 G C 0.500 175.403 174.900 0.005 0.000 0.975 72 G CA 0.027 45.133 45.100 0.011 0.000 0.642 72 G HN 0.877 nan 8.290 nan 0.000 0.536 73 A N -0.559 122.262 122.820 0.003 0.000 2.567 73 A HA 0.501 4.820 4.320 -0.001 0.000 0.240 73 A C 0.493 178.045 177.584 -0.054 0.000 1.053 73 A CA 0.986 53.014 52.037 -0.015 0.000 0.755 73 A CB 0.682 19.678 19.000 -0.006 0.000 0.978 73 A HN 1.228 nan 8.150 nan 0.000 0.507 74 V N 3.439 123.285 119.914 -0.113 0.000 2.448 74 V HA 0.301 4.421 4.120 -0.001 0.000 0.295 74 V C -0.055 175.854 176.094 -0.308 0.000 1.025 74 V CA -0.600 61.568 62.300 -0.219 0.000 0.859 74 V CB 1.794 33.453 31.823 -0.274 0.000 0.988 74 V HN 0.954 nan 8.190 nan 0.000 0.431 75 N N 4.087 122.653 118.700 -0.223 0.000 3.112 75 N HA 0.345 5.084 4.740 -0.001 0.000 0.270 75 N C 0.895 176.321 175.510 -0.140 0.000 1.385 75 N CA 0.181 53.142 53.050 -0.148 0.000 0.986 75 N CB 1.255 39.718 38.487 -0.039 0.000 1.261 75 N HN 0.684 nan 8.380 nan 0.000 0.495 76 A N 0.527 123.091 122.820 -0.426 0.000 2.024 76 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 76 A C 1.905 179.339 177.584 -0.250 0.000 1.164 76 A CA 1.131 52.910 52.037 -0.431 0.000 0.643 76 A CB -0.526 17.956 19.000 -0.864 0.000 0.806 76 A HN 0.655 nan 8.150 nan 0.000 0.451 77 c N -1.679 116.879 118.600 -0.070 0.000 2.696 77 c HA 0.248 4.817 4.570 -0.001 0.000 0.264 77 c C 0.452 174.502 174.090 -0.067 0.000 1.288 77 c CA 0.100 56.404 56.329 -0.043 0.000 1.717 77 c CB -1.860 40.726 42.510 0.127 0.000 1.893 77 c HN 0.792 nan 8.230 nan 0.000 0.577 78 H N -0.194 118.873 119.070 -0.004 0.000 2.765 78 H HA -0.078 4.477 4.556 -0.001 0.000 0.332 78 H C -0.809 174.516 175.328 -0.006 0.000 1.180 78 H CA 0.283 56.322 56.048 -0.015 0.000 1.142 78 H CB -1.668 28.089 29.762 -0.008 0.000 1.576 78 H HN 0.475 nan 8.280 nan 0.000 0.420 79 L N -2.792 118.486 121.223 0.092 0.000 2.789 79 L HA 0.504 4.843 4.340 -0.001 0.000 0.258 79 L C -0.216 176.654 176.870 -0.001 0.000 0.966 79 L CA -0.724 54.141 54.840 0.041 0.000 0.916 79 L CB 1.581 43.664 42.059 0.040 0.000 1.475 79 L HN 0.057 nan 8.230 nan 0.000 0.418 80 S N -0.444 115.243 115.700 -0.022 0.000 2.576 80 S HA 0.281 4.751 4.470 -0.001 0.000 0.276 80 S C 1.211 175.737 174.600 -0.123 0.000 1.339 80 S CA -0.042 58.121 58.200 -0.062 0.000 1.039 80 S CB 0.669 63.842 63.200 -0.044 0.000 0.902 80 S HN 0.797 nan 8.310 nan 0.000 0.516 81 c N 3.138 121.584 118.600 -0.257 0.000 2.419 81 c HA -0.054 4.516 4.570 -0.001 0.000 0.283 81 c C 2.922 176.783 174.090 -0.383 0.000 1.373 81 c CA 1.009 57.010 56.329 -0.547 0.000 1.781 81 c CB -1.969 39.740 42.510 -1.335 0.000 1.886 81 c HN 1.012 nan 8.230 nan 0.000 0.520 82 S N 1.829 117.420 115.700 -0.183 0.000 2.399 82 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 82 S C 1.911 176.512 174.600 0.001 0.000 1.022 82 S CA 1.305 59.486 58.200 -0.032 0.000 0.983 82 S CB -0.471 62.727 63.200 -0.004 0.000 0.803 82 S HN 0.633 nan 8.310 nan 0.000 0.480 83 A N 1.403 124.213 122.820 -0.017 0.000 2.121 83 A HA 0.298 4.617 4.320 -0.001 0.000 0.218 83 A C 1.994 179.595 177.584 0.030 0.000 1.154 83 A CA 0.782 52.825 52.037 0.009 0.000 0.679 83 A CB -0.647 18.357 19.000 0.006 0.000 0.795 83 A HN 0.587 nan 8.150 nan 0.000 0.458 84 L N -0.922 120.321 121.223 0.033 0.000 2.612 84 L HA 0.202 4.541 4.340 -0.001 0.000 0.230 84 L C 1.081 178.022 176.870 0.119 0.000 1.140 84 L CA 0.063 54.954 54.840 0.084 0.000 0.896 84 L CB 0.009 42.136 42.059 0.113 0.000 1.065 84 L HN 0.312 nan 8.230 nan 0.000 0.447 85 L N -1.193 120.094 121.223 0.107 0.000 2.858 85 L HA 0.181 4.521 4.340 -0.001 0.000 0.251 85 L C 0.616 177.530 176.870 0.072 0.000 1.149 85 L CA -0.198 54.711 54.840 0.115 0.000 0.955 85 L CB 0.259 42.409 42.059 0.151 0.000 1.289 85 L HN 0.226 nan 8.230 nan 0.000 0.542 86 Q N 0.240 120.075 119.800 0.057 0.000 2.396 86 Q HA 0.053 4.393 4.340 -0.001 0.000 0.221 86 Q C 0.283 176.306 176.000 0.039 0.000 1.025 86 Q CA -0.039 55.787 55.803 0.039 0.000 0.946 86 Q CB 0.917 29.674 28.738 0.030 0.000 1.224 86 Q HN 0.014 nan 8.270 nan 0.000 0.539 87 D N 0.185 120.592 120.400 0.012 0.000 2.224 87 D HA -0.103 4.537 4.640 -0.001 0.000 0.205 87 D C 0.375 176.694 176.300 0.030 0.000 0.965 87 D CA 0.841 54.831 54.000 -0.017 0.000 0.852 87 D CB 0.009 40.766 40.800 -0.072 0.000 0.947 87 D HN 0.364 nan 8.370 nan 0.000 0.494 88 N N 1.100 119.822 118.700 0.038 0.000 2.406 88 N HA 0.040 4.780 4.740 -0.001 0.000 0.251 88 N C 0.548 176.101 175.510 0.072 0.000 1.069 88 N CA -0.258 52.826 53.050 0.057 0.000 0.947 88 N CB 0.349 38.853 38.487 0.027 0.000 1.111 88 N HN 0.092 nan 8.380 nan 0.000 0.497 89 I N 1.080 121.710 120.570 0.099 0.000 3.749 89 I HA 0.288 4.457 4.170 -0.001 0.000 0.314 89 I C 1.296 177.426 176.117 0.021 0.000 1.278 89 I CA -0.303 61.027 61.300 0.051 0.000 1.158 89 I CB -0.120 37.873 38.000 -0.011 0.000 1.018 89 I HN 0.365 nan 8.210 nan 0.000 0.435 90 A N 1.951 124.780 122.820 0.015 0.000 1.858 90 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 90 A C 1.974 179.552 177.584 -0.011 0.000 1.190 90 A CA 2.103 54.134 52.037 -0.009 0.000 0.617 90 A CB -0.558 18.438 19.000 -0.007 0.000 0.827 90 A HN 0.527 nan 8.150 nan 0.000 0.443 91 D N -0.044 120.362 120.400 0.010 0.000 2.219 91 D HA 0.002 4.642 4.640 -0.001 0.000 0.205 91 D C 2.148 178.468 176.300 0.034 0.000 0.970 91 D CA 1.260 55.269 54.000 0.016 0.000 0.851 91 D CB -0.289 40.526 40.800 0.025 0.000 0.943 91 D HN 0.453 nan 8.370 nan 0.000 0.488 92 A N 0.795 123.652 122.820 0.062 0.000 1.930 92 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 92 A C 2.533 180.206 177.584 0.148 0.000 1.175 92 A CA 0.807 52.927 52.037 0.138 0.000 0.627 92 A CB -0.624 18.456 19.000 0.133 0.000 0.815 92 A HN 0.113 nan 8.150 nan 0.000 0.443 93 V N -0.169 119.779 119.914 0.058 0.000 2.307 93 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 93 V C 3.081 179.039 176.094 -0.226 0.000 1.045 93 V CA 1.928 64.155 62.300 -0.122 0.000 1.024 93 V CB -1.113 30.615 31.823 -0.159 0.000 0.651 93 V HN 0.610 nan 8.190 nan 0.000 0.449 94 A N -1.258 121.480 122.820 -0.136 0.000 1.883 94 A HA -0.311 4.009 4.320 -0.001 0.000 0.217 94 A C 2.407 179.931 177.584 -0.100 0.000 1.186 94 A CA 2.268 54.229 52.037 -0.127 0.000 0.624 94 A CB -1.286 17.676 19.000 -0.064 0.000 0.822 94 A HN 0.603 nan 8.150 nan 0.000 0.444 95 c N -0.905 117.668 118.600 -0.045 0.000 2.440 95 c HA 0.130 4.700 4.570 -0.001 0.000 0.278 95 c C 3.195 177.231 174.090 -0.090 0.000 1.295 95 c CA 1.051 57.373 56.329 -0.012 0.000 1.738 95 c CB -1.337 41.209 42.510 0.060 0.000 1.987 95 c HN 0.668 nan 8.230 nan 0.000 0.492 96 A N 0.167 122.905 122.820 -0.137 0.000 1.898 96 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 96 A C 2.196 179.702 177.584 -0.129 0.000 1.181 96 A CA 1.724 53.648 52.037 -0.188 0.000 0.620 96 A CB -0.560 18.055 19.000 -0.642 0.000 0.819 96 A HN 0.735 nan 8.150 nan 0.000 0.442 97 K N -0.754 119.494 120.400 -0.253 0.000 2.063 97 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 97 K C 2.323 178.972 176.600 0.082 0.000 1.048 97 K CA 1.686 57.856 56.287 -0.194 0.000 0.928 97 K CB -0.154 32.012 32.500 -0.557 0.000 0.713 97 K HN 0.413 nan 8.250 nan 0.000 0.442 98 R N 1.299 121.807 120.500 0.013 0.000 2.070 98 R HA -0.119 4.221 4.340 -0.001 0.000 0.233 98 R C 1.901 178.232 176.300 0.051 0.000 1.137 98 R CA 1.571 57.727 56.100 0.094 0.000 0.945 98 R CB -0.815 29.565 30.300 0.135 0.000 0.845 98 R HN -0.041 nan 8.270 nan 0.000 0.430 99 V N 1.016 120.767 119.914 -0.272 0.000 2.282 99 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 99 V C 2.202 178.203 176.094 -0.156 0.000 1.057 99 V CA 1.954 63.895 62.300 -0.598 0.000 1.032 99 V CB -0.781 30.461 31.823 -0.969 0.000 0.645 99 V HN 0.504 nan 8.190 nan 0.000 0.447 100 V N -1.807 118.118 119.914 0.019 0.000 3.592 100 V HA 0.072 4.192 4.120 -0.001 0.000 0.272 100 V C 2.017 178.159 176.094 0.079 0.000 1.228 100 V CA 0.993 63.336 62.300 0.070 0.000 1.173 100 V CB -1.064 30.858 31.823 0.164 0.000 0.873 100 V HN 0.406 nan 8.190 nan 0.000 0.476 101 R N 0.222 120.787 120.500 0.109 0.000 2.275 101 R HA 0.096 4.436 4.340 -0.001 0.000 0.199 101 R C 0.212 176.547 176.300 0.057 0.000 0.989 101 R CA 0.275 56.428 56.100 0.087 0.000 1.016 101 R CB -0.044 30.332 30.300 0.126 0.000 0.918 101 R HN 0.537 nan 8.270 nan 0.000 0.473 102 D N 0.602 121.040 120.400 0.064 0.000 2.368 102 D HA 0.002 4.642 4.640 -0.001 0.000 0.240 102 D C -1.169 175.129 176.300 -0.003 0.000 1.169 102 D CA -1.607 52.419 54.000 0.043 0.000 0.906 102 D CB 0.514 41.351 40.800 0.062 0.000 1.187 102 D HN -0.073 nan 8.370 nan 0.000 0.435 103 P HA -0.232 nan 4.420 nan 0.000 0.215 103 P C 1.023 178.301 177.300 -0.038 0.000 1.163 103 P CA 1.416 64.502 63.100 -0.024 0.000 0.894 103 P CB 0.330 32.018 31.700 -0.020 0.000 0.791 104 Q N -0.694 119.081 119.800 -0.041 0.000 2.488 104 Q HA 0.073 4.412 4.340 -0.001 0.000 0.211 104 Q C 1.341 177.287 176.000 -0.091 0.000 0.967 104 Q CA 0.604 56.377 55.803 -0.050 0.000 0.926 104 Q CB -0.396 28.321 28.738 -0.035 0.000 0.992 104 Q HN 0.302 nan 8.270 nan 0.000 0.506 105 G N 1.361 110.101 108.800 -0.099 0.000 2.591 105 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.298 105 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.298 105 G C 0.520 175.305 174.900 -0.191 0.000 1.195 105 G CA 0.246 45.259 45.100 -0.145 0.000 0.989 105 G HN 0.441 nan 8.290 nan 0.000 0.551 106 I N 1.376 121.725 120.570 -0.369 0.000 2.830 106 I HA 0.094 4.263 4.170 -0.001 0.000 0.263 106 I C 2.603 178.529 176.117 -0.319 0.000 1.230 106 I CA 0.976 62.014 61.300 -0.436 0.000 1.480 106 I CB -0.176 37.178 38.000 -1.077 0.000 1.095 106 I HN 0.460 nan 8.210 nan 0.000 0.455 107 R N 0.434 120.763 120.500 -0.284 0.000 2.357 107 R HA -0.051 4.288 4.340 -0.001 0.000 0.202 107 R C 2.000 178.361 176.300 0.102 0.000 1.047 107 R CA 0.730 56.870 56.100 0.068 0.000 1.034 107 R CB -0.124 30.240 30.300 0.107 0.000 0.875 107 R HN 0.419 nan 8.270 nan 0.000 0.473 108 A N 0.039 122.850 122.820 -0.015 0.000 2.066 108 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 108 A C 0.321 177.837 177.584 -0.113 0.000 1.157 108 A CA 0.328 52.277 52.037 -0.146 0.000 0.670 108 A CB 0.002 18.766 19.000 -0.393 0.000 0.804 108 A HN 0.268 nan 8.150 nan 0.000 0.453 109 W N 0.373 121.706 121.300 0.055 0.000 2.332 109 W HA 0.350 5.010 4.660 -0.000 0.000 0.306 109 W C 0.807 177.422 176.519 0.159 0.000 1.149 109 W CA -0.826 56.587 57.345 0.113 0.000 1.271 109 W CB 1.127 30.666 29.460 0.132 0.000 1.243 109 W HN 0.002 nan 8.180 nan 0.000 0.459 110 V N 3.991 124.090 119.914 0.309 0.000 2.278 110 V HA -0.374 3.745 4.120 -0.001 0.000 0.251 110 V C 2.302 178.506 176.094 0.183 0.000 1.062 110 V CA 2.828 65.247 62.300 0.198 0.000 1.038 110 V CB -1.296 30.610 31.823 0.138 0.000 0.646 110 V HN 0.733 nan 8.190 nan 0.000 0.447 111 A N -1.186 121.769 122.820 0.224 0.000 1.933 111 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 111 A C 1.940 179.582 177.584 0.096 0.000 1.175 111 A CA 1.891 54.012 52.037 0.140 0.000 0.628 111 A CB -0.890 18.229 19.000 0.198 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.444 112 W N 0.626 121.967 121.300 0.069 0.000 2.358 112 W HA -0.153 4.506 4.660 -0.001 0.000 0.303 112 W C 2.278 178.783 176.519 -0.022 0.000 1.208 112 W CA 1.878 59.229 57.345 0.010 0.000 1.274 112 W CB -0.150 29.330 29.460 0.034 0.000 1.138 112 W HN 0.244 nan 8.180 nan 0.000 0.515 113 R N 0.044 120.592 120.500 0.080 0.000 2.096 113 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 113 R C 1.944 178.101 176.300 -0.238 0.000 1.127 113 R CA 1.906 57.944 56.100 -0.102 0.000 0.968 113 R CB -0.528 29.824 30.300 0.086 0.000 0.861 113 R HN 0.178 nan 8.270 nan 0.000 0.440 114 N N -0.199 118.391 118.700 -0.184 0.000 2.207 114 N HA -0.068 4.672 4.740 -0.001 0.000 0.182 114 N C 1.420 176.716 175.510 -0.357 0.000 1.020 114 N CA 1.073 53.988 53.050 -0.226 0.000 0.858 114 N CB 0.073 38.456 38.487 -0.173 0.000 0.991 114 N HN 0.099 nan 8.380 nan 0.000 0.427 115 R N -0.607 119.614 120.500 -0.466 0.000 2.254 115 R HA 0.303 4.642 4.340 -0.001 0.000 0.193 115 R C 1.525 177.512 176.300 -0.521 0.000 0.929 115 R CA 0.252 55.957 56.100 -0.658 0.000 1.038 115 R CB -0.468 29.097 30.300 -1.224 0.000 1.009 115 R HN 0.285 nan 8.270 nan 0.000 0.512 116 c N -0.019 118.202 118.600 -0.632 0.000 2.478 116 c HA 0.219 4.789 4.570 -0.001 0.000 0.397 116 c C 1.277 174.870 174.090 -0.828 0.000 1.360 116 c CA -0.528 55.395 56.329 -0.676 0.000 2.191 116 c CB -0.043 41.987 42.510 -0.799 0.000 2.654 116 c HN 0.384 nan 8.230 nan 0.000 0.548 117 Q N 2.052 121.036 119.800 -1.360 0.000 2.283 117 Q HA -0.021 4.318 4.340 -0.001 0.000 0.301 117 Q C 0.019 175.758 176.000 -0.436 0.000 1.063 117 Q CA 0.987 56.154 55.803 -1.059 0.000 0.952 117 Q CB -0.088 28.049 28.738 -1.002 0.000 1.166 117 Q HN 0.696 nan 8.270 nan 0.000 0.381 118 N N 1.625 120.186 118.700 -0.231 0.000 2.828 118 N HA -0.226 4.514 4.740 -0.001 0.000 0.248 118 N C -0.980 174.470 175.510 -0.100 0.000 1.044 118 N CA 0.615 53.593 53.050 -0.119 0.000 0.851 118 N CB -0.370 38.051 38.487 -0.109 0.000 1.136 118 N HN 0.522 nan 8.380 nan 0.000 0.572 119 R N 0.490 120.922 120.500 -0.113 0.000 2.803 119 R HA 0.257 4.597 4.340 -0.001 0.000 0.276 119 R C -0.818 175.485 176.300 0.005 0.000 0.978 119 R CA -0.811 55.252 56.100 -0.061 0.000 0.939 119 R CB 1.018 31.267 30.300 -0.085 0.000 1.179 119 R HN -0.005 nan 8.270 nan 0.000 0.472 120 D N 2.014 122.429 120.400 0.025 0.000 2.363 120 D HA -0.002 4.637 4.640 -0.001 0.000 0.263 120 D C 0.638 177.008 176.300 0.117 0.000 1.258 120 D CA 0.241 54.274 54.000 0.054 0.000 0.907 120 D CB 1.139 41.959 40.800 0.033 0.000 1.107 120 D HN 0.382 nan 8.370 nan 0.000 0.495 121 V N 2.060 122.075 119.914 0.168 0.000 3.483 121 V HA 0.237 4.357 4.120 -0.001 0.000 0.301 121 V C 1.776 178.055 176.094 0.308 0.000 1.389 121 V CA -0.151 62.349 62.300 0.334 0.000 1.101 121 V CB -0.234 31.774 31.823 0.307 0.000 0.971 121 V HN 0.265 nan 8.190 nan 0.000 0.434 122 R N 1.823 122.417 120.500 0.157 0.000 2.241 122 R HA -0.121 4.219 4.340 -0.001 0.000 0.224 122 R C 2.326 178.669 176.300 0.071 0.000 1.101 122 R CA 1.751 57.920 56.100 0.114 0.000 0.995 122 R CB -0.417 29.925 30.300 0.069 0.000 0.870 122 R HN 0.899 nan 8.270 nan 0.000 0.463 123 Q N -0.750 119.042 119.800 -0.015 0.000 2.124 123 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 123 Q C 0.983 176.881 176.000 -0.171 0.000 0.977 123 Q CA 1.590 57.296 55.803 -0.161 0.000 0.850 123 Q CB -0.500 28.037 28.738 -0.334 0.000 0.901 123 Q HN 0.421 nan 8.270 nan 0.000 0.429 124 Y N 1.120 121.479 120.300 0.099 0.000 2.421 124 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 124 Y C 2.117 178.062 175.900 0.076 0.000 1.136 124 Y CA 0.992 59.159 58.100 0.112 0.000 1.255 124 Y CB 0.207 38.761 38.460 0.157 0.000 0.991 124 Y HN 0.234 nan 8.280 nan 0.000 0.552 125 V N -4.169 115.854 119.914 0.181 0.000 3.556 125 V HA 0.203 4.323 4.120 -0.001 0.000 0.287 125 V C 0.360 176.494 176.094 0.067 0.000 1.422 125 V CA -0.363 62.005 62.300 0.114 0.000 1.038 125 V CB -0.052 31.842 31.823 0.118 0.000 0.850 125 V HN -0.060 nan 8.190 nan 0.000 0.437 126 Q N 1.901 121.731 119.800 0.051 0.000 2.311 126 Q HA 0.459 4.799 4.340 -0.001 0.000 0.272 126 Q C 1.337 177.350 176.000 0.022 0.000 1.012 126 Q CA 1.251 57.072 55.803 0.030 0.000 0.891 126 Q CB 0.736 29.484 28.738 0.016 0.000 1.201 126 Q HN 0.932 nan 8.270 nan 0.000 0.391 127 G N 1.463 110.275 108.800 0.019 0.000 2.195 127 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.246 127 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.246 127 G C 0.793 175.702 174.900 0.015 0.000 0.984 127 G CA 0.110 45.219 45.100 0.014 0.000 0.633 127 G HN 0.640 nan 8.290 nan 0.000 0.525 128 c N 1.129 119.740 118.600 0.019 0.000 2.594 128 c HA 0.518 5.087 4.570 -0.001 0.000 0.265 128 c C 2.304 176.402 174.090 0.013 0.000 1.351 128 c CA 0.700 57.037 56.329 0.015 0.000 1.744 128 c CB -0.975 41.545 42.510 0.016 0.000 1.890 128 c HN 2.095 nan 8.230 nan 0.000 0.551 129 G N 1.427 110.237 108.800 0.016 0.000 2.295 129 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.287 129 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.287 129 G C -0.043 174.866 174.900 0.015 0.000 1.055 129 G CA 0.627 45.736 45.100 0.014 0.000 0.922 129 G HN 0.944 nan 8.290 nan 0.000 0.503 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 130 V CA 0.000 62.313 62.300 0.022 0.000 1.235 130 V CB 0.000 31.836 31.823 0.022 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556