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 1c7p_1_A DATA FIRST_RESID -3 DATA SEQUENCE AEAXKVFERc ELARTLKRLG MDGYRGISLA NWMcLAKWES GYNTRATNYN DATA SEQUENCE AGDRSTDYGI FQINSRYWcN DGKTPGAVNA cHLScSALLQ DNIADAVAcA DATA SEQUENCE KRVVRDPQGI RAWVAWRNRc QNRDVRQYVQ GcGV 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 -3 A HA 0.000 nan 4.320 nan 0.000 0.244 -3 A C 0.000 177.591 177.584 0.012 0.000 1.274 -3 A CA 0.000 52.048 52.037 0.018 0.000 0.836 -3 A CB 0.000 19.016 19.000 0.026 0.000 0.831 -2 E N 0.625 120.829 120.200 0.007 0.000 2.418 -2 E HA 0.437 4.787 4.350 0.000 0.000 0.261 -2 E C 0.637 177.239 176.600 0.002 0.000 1.070 -2 E CA 0.290 56.692 56.400 0.002 0.000 0.931 -2 E CB 0.916 30.615 29.700 -0.003 0.000 0.954 -2 E HN 1.085 nan 8.360 nan 0.000 0.439 2 V N 3.873 123.768 119.914 -0.032 0.000 2.417 2 V HA 0.525 4.645 4.120 0.000 0.000 0.291 2 V C 0.129 176.251 176.094 0.047 0.000 1.024 2 V CA -0.837 61.491 62.300 0.046 0.000 0.861 2 V CB 0.735 32.599 31.823 0.069 0.000 0.985 2 V HN 0.485 nan 8.190 nan 0.000 0.436 3 F N 2.163 122.136 119.950 0.038 0.000 2.496 3 F HA 0.212 4.739 4.527 -0.000 0.000 0.344 3 F C 1.231 177.030 175.800 -0.001 0.000 1.155 3 F CA 0.241 58.228 58.000 -0.021 0.000 1.302 3 F CB 0.536 39.468 39.000 -0.114 0.000 1.159 3 F HN 0.448 nan 8.300 nan 0.000 0.595 4 E N 2.627 122.943 120.200 0.193 0.000 2.313 4 E HA 0.065 4.415 4.350 0.000 0.000 0.276 4 E C 1.148 177.750 176.600 0.004 0.000 1.031 4 E CA -0.234 56.228 56.400 0.104 0.000 0.857 4 E CB 1.152 30.890 29.700 0.065 0.000 1.040 4 E HN 0.604 nan 8.360 nan 0.000 0.408 5 R N 2.574 123.045 120.500 -0.048 0.000 2.136 5 R HA -0.251 4.089 4.340 0.000 0.000 0.242 5 R C 1.723 177.899 176.300 -0.207 0.000 1.131 5 R CA 2.537 58.480 56.100 -0.263 0.000 0.937 5 R CB -0.416 29.898 30.300 0.023 0.000 0.863 5 R HN 0.600 nan 8.270 nan 0.000 0.435 6 c N 0.336 118.890 118.600 -0.076 0.000 2.432 6 c HA -0.005 4.565 4.570 0.000 0.000 0.280 6 c C 2.453 176.508 174.090 -0.059 0.000 1.353 6 c CA 0.685 56.981 56.329 -0.054 0.000 1.766 6 c CB -0.694 41.806 42.510 -0.017 0.000 1.924 6 c HN 0.616 nan 8.230 nan 0.000 0.509 7 E N 1.125 121.307 120.200 -0.030 0.000 2.106 7 E HA -0.140 4.210 4.350 0.000 0.000 0.192 7 E C 1.902 178.456 176.600 -0.076 0.000 0.984 7 E CA 0.847 57.263 56.400 0.026 0.000 0.806 7 E CB -0.441 29.346 29.700 0.146 0.000 0.750 7 E HN 0.474 nan 8.360 nan 0.000 0.458 8 L N 0.115 121.174 121.223 -0.272 0.000 2.056 8 L HA 0.065 4.405 4.340 0.000 0.000 0.207 8 L C 2.138 178.775 176.870 -0.388 0.000 1.078 8 L CA 2.066 56.512 54.840 -0.656 0.000 0.749 8 L CB -0.987 40.541 42.059 -0.884 0.000 0.901 8 L HN 0.150 nan 8.230 nan 0.000 0.433 9 A N -0.305 122.367 122.820 -0.246 0.000 1.883 9 A HA -0.223 4.097 4.320 0.000 0.000 0.217 9 A C 2.441 179.968 177.584 -0.096 0.000 1.186 9 A CA 1.849 53.811 52.037 -0.126 0.000 0.624 9 A CB -0.550 18.413 19.000 -0.061 0.000 0.822 9 A HN 0.492 nan 8.150 nan 0.000 0.444 10 R N -1.039 119.411 120.500 -0.085 0.000 2.073 10 R HA -0.091 4.249 4.340 0.000 0.000 0.234 10 R C 2.349 178.609 176.300 -0.066 0.000 1.134 10 R CA 1.867 57.935 56.100 -0.053 0.000 0.952 10 R CB -0.824 29.460 30.300 -0.027 0.000 0.850 10 R HN 0.561 nan 8.270 nan 0.000 0.433 11 T N 1.870 116.365 114.554 -0.100 0.000 2.708 11 T HA -0.109 4.241 4.350 0.000 0.000 0.266 11 T C 1.953 176.577 174.700 -0.127 0.000 1.037 11 T CA 1.127 63.168 62.100 -0.099 0.000 1.146 11 T CB -0.231 68.561 68.868 -0.126 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 0.695 121.811 121.223 -0.178 0.000 2.042 12 L HA -0.135 4.205 4.340 0.000 0.000 0.210 12 L C 2.747 179.541 176.870 -0.127 0.000 1.076 12 L CA 1.445 56.179 54.840 -0.177 0.000 0.749 12 L CB -0.501 41.451 42.059 -0.177 0.000 0.893 12 L HN 0.228 nan 8.230 nan 0.000 0.432 13 K N 0.510 120.865 120.400 -0.076 0.000 2.026 13 K HA -0.236 4.084 4.320 0.000 0.000 0.208 13 K C 2.345 178.923 176.600 -0.037 0.000 1.048 13 K CA 1.415 57.681 56.287 -0.035 0.000 0.929 13 K CB -0.056 32.436 32.500 -0.013 0.000 0.713 13 K HN 0.098 nan 8.250 nan 0.000 0.439 14 R N 0.662 121.137 120.500 -0.042 0.000 2.127 14 R HA -0.075 4.265 4.340 0.000 0.000 0.238 14 R C 1.622 177.895 176.300 -0.045 0.000 1.134 14 R CA 1.228 57.308 56.100 -0.033 0.000 0.975 14 R CB -0.113 30.170 30.300 -0.028 0.000 0.865 14 R HN 0.240 nan 8.270 nan 0.000 0.447 15 L N 0.074 121.252 121.223 -0.074 0.000 2.645 15 L HA 0.224 4.564 4.340 0.000 0.000 0.234 15 L C 0.904 177.703 176.870 -0.118 0.000 1.165 15 L CA 0.433 55.214 54.840 -0.098 0.000 0.944 15 L CB 0.220 42.205 42.059 -0.125 0.000 1.149 15 L HN 0.602 nan 8.230 nan 0.000 0.446 16 G N -0.329 108.427 108.800 -0.074 0.000 2.143 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 16 G C 0.876 175.758 174.900 -0.030 0.000 0.991 16 G CA 0.258 45.339 45.100 -0.033 0.000 0.689 16 G HN 0.188 nan 8.290 nan 0.000 0.522 17 M N 0.228 119.757 119.600 -0.119 0.000 2.419 17 M HA 0.110 4.590 4.480 0.000 0.000 0.264 17 M C 0.891 177.288 176.300 0.161 0.000 1.082 17 M CA 0.437 55.634 55.300 -0.172 0.000 1.119 17 M CB -0.577 31.703 32.600 -0.532 0.000 1.398 17 M HN 0.232 nan 8.290 nan 0.000 0.453 18 D N 0.939 121.417 120.400 0.130 0.000 2.348 18 D HA 0.335 4.975 4.640 0.000 0.000 0.259 18 D C 1.160 177.560 176.300 0.167 0.000 1.296 18 D CA 1.141 55.242 54.000 0.169 0.000 0.931 18 D CB 0.006 40.865 40.800 0.097 0.000 1.067 18 D HN 0.555 nan 8.370 nan 0.000 0.503 19 G N 3.576 112.494 108.800 0.195 0.000 2.176 19 G HA2 -0.320 3.640 3.960 0.000 0.000 0.232 19 G HA3 -0.320 3.640 3.960 0.000 0.000 0.232 19 G C 0.301 175.277 174.900 0.126 0.000 0.986 19 G CA -0.003 45.168 45.100 0.118 0.000 0.643 19 G HN 0.561 nan 8.290 nan 0.000 0.522 20 Y N 1.736 122.128 120.300 0.154 0.000 2.729 20 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 20 Y C 1.407 177.377 175.900 0.117 0.000 1.208 20 Y CA 0.854 59.040 58.100 0.145 0.000 1.521 20 Y CB 0.337 38.907 38.460 0.183 0.000 1.233 20 Y HN 0.348 nan 8.280 nan 0.000 0.539 21 R N 3.872 124.034 120.500 -0.562 0.000 3.641 21 R HA -0.194 4.146 4.340 0.000 0.000 0.286 21 R C 0.910 177.107 176.300 -0.173 0.000 1.153 21 R CA 1.011 56.901 56.100 -0.350 0.000 0.775 21 R CB -1.901 28.246 30.300 -0.254 0.000 1.215 21 R HN 1.413 nan 8.270 nan 0.000 0.474 22 G N -1.125 107.602 108.800 -0.121 0.000 2.168 22 G HA2 -0.327 3.633 3.960 0.000 0.000 0.257 22 G HA3 -0.327 3.633 3.960 0.000 0.000 0.257 22 G C 0.258 175.105 174.900 -0.089 0.000 0.997 22 G CA 0.354 45.405 45.100 -0.081 0.000 0.708 22 G HN 0.428 nan 8.290 nan 0.000 0.520 23 I N 2.234 122.745 120.570 -0.097 0.000 2.312 23 I HA 0.375 4.545 4.170 0.000 0.000 0.290 23 I C 1.143 177.220 176.117 -0.067 0.000 1.008 23 I CA -0.310 60.850 61.300 -0.233 0.000 1.226 23 I CB 1.448 39.071 38.000 -0.628 0.000 1.371 23 I HN 0.310 nan 8.210 nan 0.000 0.468 24 S N 5.478 121.153 115.700 -0.042 0.000 2.600 24 S HA 0.138 4.608 4.470 0.000 0.000 0.265 24 S C 0.947 175.640 174.600 0.156 0.000 1.325 24 S CA -0.668 57.575 58.200 0.071 0.000 1.002 24 S CB 1.284 64.522 63.200 0.063 0.000 0.921 24 S HN 0.597 nan 8.310 nan 0.000 0.554 25 L N 1.884 123.225 121.223 0.197 0.000 2.012 25 L HA 0.022 4.362 4.340 0.000 0.000 0.210 25 L C 2.672 179.661 176.870 0.198 0.000 1.073 25 L CA 2.440 57.419 54.840 0.231 0.000 0.748 25 L CB -1.667 40.475 42.059 0.140 0.000 0.891 25 L HN 0.957 nan 8.230 nan 0.000 0.431 26 A N -0.685 122.227 122.820 0.153 0.000 1.978 26 A HA -0.247 4.073 4.320 0.000 0.000 0.220 26 A C 2.164 179.808 177.584 0.099 0.000 1.170 26 A CA 1.999 54.133 52.037 0.161 0.000 0.636 26 A CB -0.784 18.323 19.000 0.178 0.000 0.810 26 A HN 0.659 nan 8.150 nan 0.000 0.448 27 N N -1.288 117.466 118.700 0.091 0.000 2.171 27 N HA -0.154 4.586 4.740 0.000 0.000 0.184 27 N C 1.665 177.203 175.510 0.046 0.000 1.021 27 N CA 1.386 54.490 53.050 0.091 0.000 0.854 27 N CB -0.316 38.182 38.487 0.018 0.000 0.994 27 N HN 0.778 nan 8.380 nan 0.000 0.426 28 W N 1.116 122.403 121.300 -0.022 0.000 2.363 28 W HA -0.002 4.658 4.660 0.000 0.000 0.296 28 W C 2.380 178.932 176.519 0.054 0.000 1.212 28 W CA 0.078 57.392 57.345 -0.053 0.000 1.260 28 W CB -0.069 29.347 29.460 -0.074 0.000 1.131 28 W HN 0.016 nan 8.180 nan 0.000 0.530 29 M N -0.814 118.932 119.600 0.243 0.000 2.117 29 M HA -0.191 4.289 4.480 0.000 0.000 0.262 29 M C 2.207 178.496 176.300 -0.019 0.000 1.065 29 M CA 1.196 56.583 55.300 0.145 0.000 1.114 29 M CB -1.939 30.756 32.600 0.158 0.000 1.361 29 M HN 0.183 nan 8.290 nan 0.000 0.408 30 c N 0.476 118.865 118.600 -0.352 0.000 2.425 30 c HA -0.133 4.437 4.570 0.000 0.000 0.277 30 c C 2.815 176.933 174.090 0.047 0.000 1.280 30 c CA 0.789 56.750 56.329 -0.614 0.000 1.744 30 c CB -1.245 40.965 42.510 -0.501 0.000 1.989 30 c HN 0.539 nan 8.230 nan 0.000 0.491 31 L N 2.040 123.372 121.223 0.182 0.000 2.027 31 L HA 0.102 4.442 4.340 0.000 0.000 0.206 31 L C 2.614 179.591 176.870 0.178 0.000 1.074 31 L CA 2.613 57.576 54.840 0.206 0.000 0.745 31 L CB -0.947 41.123 42.059 0.018 0.000 0.898 31 L HN 0.306 nan 8.230 nan 0.000 0.433 32 A N -0.151 122.807 122.820 0.230 0.000 1.933 32 A HA -0.242 4.078 4.320 0.000 0.000 0.218 32 A C 2.292 179.915 177.584 0.064 0.000 1.175 32 A CA 1.933 54.045 52.037 0.125 0.000 0.628 32 A CB -0.628 18.418 19.000 0.077 0.000 0.814 32 A HN 0.568 nan 8.150 nan 0.000 0.444 33 K N -0.796 119.616 120.400 0.020 0.000 2.001 33 K HA -0.163 4.157 4.320 0.000 0.000 0.208 33 K C 1.564 177.967 176.600 -0.328 0.000 1.048 33 K CA 1.910 57.950 56.287 -0.413 0.000 0.932 33 K CB -0.726 31.577 32.500 -0.329 0.000 0.715 33 K HN 0.580 nan 8.250 nan 0.000 0.437 34 W N 1.213 122.492 121.300 -0.035 0.000 2.584 34 W HA 0.070 4.730 4.660 -0.000 0.000 0.264 34 W C 2.013 178.536 176.519 0.007 0.000 1.264 34 W CA 0.270 57.609 57.345 -0.010 0.000 1.306 34 W CB 0.221 29.687 29.460 0.010 0.000 1.110 34 W HN 0.132 nan 8.180 nan 0.000 0.606 35 E N -0.311 120.008 120.200 0.198 0.000 2.076 35 E HA -0.095 4.255 4.350 0.000 0.000 0.190 35 E C 1.941 178.598 176.600 0.096 0.000 0.979 35 E CA 1.792 58.286 56.400 0.157 0.000 0.807 35 E CB -0.466 29.309 29.700 0.126 0.000 0.761 35 E HN 0.317 nan 8.360 nan 0.000 0.454 36 S N -2.453 113.261 115.700 0.024 0.000 2.817 36 S HA 0.329 4.799 4.470 0.000 0.000 0.262 36 S C 1.270 175.829 174.600 -0.070 0.000 1.051 36 S CA 0.410 58.609 58.200 -0.002 0.000 1.185 36 S CB 0.974 64.180 63.200 0.010 0.000 1.152 36 S HN 0.241 nan 8.310 nan 0.000 0.653 37 G N 1.530 110.213 108.800 -0.195 0.000 2.221 37 G HA2 -0.327 3.633 3.960 0.000 0.000 0.265 37 G HA3 -0.327 3.633 3.960 0.000 0.000 0.265 37 G C 0.286 175.000 174.900 -0.311 0.000 1.041 37 G CA 0.121 44.996 45.100 -0.375 0.000 0.807 37 G HN 1.011 nan 8.290 nan 0.000 0.502 38 Y N -3.219 117.057 120.300 -0.040 0.000 4.569 38 Y HA -0.260 4.290 4.550 0.000 0.000 0.237 38 Y C 1.064 176.996 175.900 0.053 0.000 1.090 38 Y CA 0.331 58.426 58.100 -0.009 0.000 2.052 38 Y CB -1.723 36.763 38.460 0.044 0.000 1.621 38 Y HN 0.580 nan 8.280 nan 0.000 0.682 39 N N 1.591 120.362 118.700 0.118 0.000 2.420 39 N HA 0.167 4.907 4.740 0.000 0.000 0.249 39 N C 0.882 176.435 175.510 0.072 0.000 1.033 39 N CA 0.495 53.594 53.050 0.081 0.000 0.944 39 N CB 1.201 39.710 38.487 0.036 0.000 1.113 39 N HN 0.228 nan 8.380 nan 0.000 0.502 40 T N 0.990 115.594 114.554 0.083 0.000 3.035 40 T HA 0.030 4.380 4.350 0.000 0.000 0.268 40 T C 1.138 175.881 174.700 0.071 0.000 1.109 40 T CA 0.732 62.878 62.100 0.077 0.000 1.119 40 T CB 0.060 68.972 68.868 0.074 0.000 0.900 40 T HN 0.299 nan 8.240 nan 0.000 0.503 41 R N 1.476 122.010 120.500 0.056 0.000 2.359 41 R HA 0.511 4.851 4.340 0.000 0.000 0.231 41 R C 0.820 177.155 176.300 0.060 0.000 0.913 41 R CA -0.053 56.084 56.100 0.061 0.000 1.075 41 R CB -0.729 29.593 30.300 0.037 0.000 1.087 41 R HN 0.533 nan 8.270 nan 0.000 0.515 42 A N 1.858 124.712 122.820 0.056 0.000 2.492 42 A HA 0.278 4.598 4.320 0.000 0.000 0.254 42 A C 0.450 178.044 177.584 0.016 0.000 1.091 42 A CA 0.301 52.361 52.037 0.038 0.000 0.768 42 A CB 0.017 19.042 19.000 0.042 0.000 1.028 42 A HN 0.284 nan 8.150 nan 0.000 0.498 43 T N 0.334 114.869 114.554 -0.031 0.000 2.912 43 T HA 0.687 5.037 4.350 0.000 0.000 0.299 43 T C -0.961 173.692 174.700 -0.080 0.000 1.052 43 T CA -0.953 61.058 62.100 -0.148 0.000 0.996 43 T CB 1.318 70.054 68.868 -0.220 0.000 1.070 43 T HN 0.566 nan 8.240 nan 0.000 0.465 44 N N 1.022 119.669 118.700 -0.088 0.000 2.519 44 N HA 0.308 5.048 4.740 0.000 0.000 0.291 44 N C -1.865 173.670 175.510 0.040 0.000 1.107 44 N CA -0.688 52.367 53.050 0.008 0.000 0.904 44 N CB 1.662 40.172 38.487 0.037 0.000 1.500 44 N HN 0.771 nan 8.380 nan 0.000 0.510 45 Y N 1.919 122.190 120.300 -0.049 0.000 2.377 45 Y HA 0.218 4.768 4.550 -0.000 0.000 0.330 45 Y C -0.295 175.608 175.900 0.005 0.000 1.108 45 Y CA -0.019 58.066 58.100 -0.026 0.000 1.308 45 Y CB 0.460 38.911 38.460 -0.016 0.000 1.216 45 Y HN 0.490 nan 8.280 nan 0.000 0.518 46 N N 5.446 123.816 118.700 -0.551 0.000 2.501 46 N HA 0.308 5.048 4.740 0.000 0.000 0.245 46 N C 0.232 175.244 175.510 -0.830 0.000 0.974 46 N CA -0.047 52.738 53.050 -0.442 0.000 0.941 46 N CB 1.464 39.814 38.487 -0.227 0.000 1.122 46 N HN 0.836 nan 8.380 nan 0.000 0.507 47 A N 2.475 124.947 122.820 -0.580 0.000 2.019 47 A HA -0.076 4.244 4.320 0.000 0.000 0.219 47 A C 2.085 179.554 177.584 -0.191 0.000 1.164 47 A CA 1.689 53.508 52.037 -0.363 0.000 0.644 47 A CB -0.688 18.327 19.000 0.024 0.000 0.805 47 A HN 0.745 nan 8.150 nan 0.000 0.449 48 G N 1.007 109.712 108.800 -0.158 0.000 2.587 48 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 48 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 48 G C 0.944 175.794 174.900 -0.083 0.000 1.240 48 G CA 1.277 46.326 45.100 -0.084 0.000 0.794 48 G HN 0.688 nan 8.290 nan 0.000 0.580 49 D N -0.888 119.445 120.400 -0.112 0.000 2.427 49 D HA 0.142 4.782 4.640 0.000 0.000 0.224 49 D C 0.960 177.202 176.300 -0.097 0.000 1.157 49 D CA -0.600 53.348 54.000 -0.087 0.000 0.828 49 D CB -0.283 40.471 40.800 -0.077 0.000 0.974 49 D HN 0.369 nan 8.370 nan 0.000 0.498 50 R N -0.551 119.857 120.500 -0.153 0.000 3.847 50 R HA -0.194 4.146 4.340 0.000 0.000 0.304 50 R C 0.074 176.372 176.300 -0.005 0.000 1.203 50 R CA 1.050 57.118 56.100 -0.053 0.000 0.835 50 R CB -2.662 27.719 30.300 0.135 0.000 1.253 50 R HN 0.524 nan 8.270 nan 0.000 0.516 51 S N -1.308 114.306 115.700 -0.143 0.000 2.693 51 S HA 0.700 5.170 4.470 0.000 0.000 0.276 51 S C 0.210 174.821 174.600 0.018 0.000 1.192 51 S CA -0.499 57.692 58.200 -0.015 0.000 0.994 51 S CB 2.454 65.633 63.200 -0.034 0.000 1.012 51 S HN 0.104 nan 8.310 nan 0.000 0.550 52 T N 1.516 116.161 114.554 0.150 0.000 2.912 52 T HA 0.462 4.812 4.350 0.000 0.000 0.299 52 T C -1.748 172.993 174.700 0.068 0.000 1.052 52 T CA -0.756 61.382 62.100 0.063 0.000 0.996 52 T CB 1.437 70.289 68.868 -0.027 0.000 1.070 52 T HN 0.645 nan 8.240 nan 0.000 0.465 53 D N 1.726 122.096 120.400 -0.050 0.000 2.198 53 D HA 0.414 5.054 4.640 0.000 0.000 0.245 53 D C -0.819 175.432 176.300 -0.082 0.000 1.079 53 D CA 0.007 54.073 54.000 0.109 0.000 0.854 53 D CB 1.200 42.095 40.800 0.158 0.000 1.148 53 D HN 0.447 nan 8.370 nan 0.000 0.456 54 Y N 0.072 120.491 120.300 0.198 0.000 2.485 54 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 54 Y C 1.181 177.177 175.900 0.160 0.000 0.998 54 Y CA -0.507 57.690 58.100 0.161 0.000 1.059 54 Y CB 2.211 40.758 38.460 0.145 0.000 1.234 54 Y HN 0.635 nan 8.280 nan 0.000 0.461 55 G N 1.648 110.603 108.800 0.258 0.000 2.750 55 G HA2 -0.314 3.646 3.960 0.000 0.000 0.228 55 G HA3 -0.314 3.646 3.960 0.000 0.000 0.228 55 G C 0.575 175.518 174.900 0.072 0.000 1.367 55 G CA 0.073 45.269 45.100 0.159 0.000 0.871 55 G HN 0.845 nan 8.290 nan 0.000 0.560 56 I N -0.550 119.983 120.570 -0.061 0.000 2.335 56 I HA -0.022 4.148 4.170 0.000 0.000 0.251 56 I C 2.055 177.956 176.117 -0.359 0.000 1.129 56 I CA 1.788 62.932 61.300 -0.261 0.000 1.402 56 I CB -0.146 37.583 38.000 -0.453 0.000 1.069 56 I HN 0.403 nan 8.210 nan 0.000 0.424 57 F N -0.186 119.809 119.950 0.076 0.000 2.695 57 F HA 0.186 4.713 4.527 0.000 0.000 0.303 57 F C 0.541 176.477 175.800 0.226 0.000 1.091 57 F CA -0.469 57.547 58.000 0.027 0.000 1.300 57 F CB 0.274 39.273 39.000 -0.000 0.000 1.071 57 F HN -0.079 nan 8.300 nan 0.000 0.578 58 Q N 1.418 121.436 119.800 0.363 0.000 2.447 58 Q HA -0.199 4.141 4.340 0.000 0.000 0.348 58 Q C -0.426 175.893 176.000 0.532 0.000 1.421 58 Q CA 0.662 56.697 55.803 0.386 0.000 0.978 58 Q CB -1.707 27.231 28.738 0.333 0.000 1.191 58 Q HN 0.515 nan 8.270 nan 0.000 0.371 59 I N 1.222 122.099 120.570 0.511 0.000 2.441 59 I HA 0.095 4.266 4.170 0.000 0.000 0.287 59 I C 1.237 177.650 176.117 0.494 0.000 1.049 59 I CA -0.112 61.481 61.300 0.488 0.000 1.381 59 I CB 0.711 38.956 38.000 0.407 0.000 1.409 59 I HN 0.177 nan 8.210 nan 0.000 0.523 60 N N 3.929 122.933 118.700 0.507 0.000 2.497 60 N HA -0.009 4.731 4.740 0.000 0.000 0.271 60 N C 1.015 176.748 175.510 0.372 0.000 1.142 60 N CA -0.028 53.284 53.050 0.436 0.000 0.965 60 N CB 1.186 39.915 38.487 0.403 0.000 1.077 60 N HN 0.716 nan 8.380 nan 0.000 0.462 61 S N 3.297 119.176 115.700 0.298 0.000 2.555 61 S HA -0.091 4.379 4.470 0.000 0.000 0.230 61 S C 1.600 176.182 174.600 -0.029 0.000 0.978 61 S CA 0.409 58.706 58.200 0.162 0.000 0.934 61 S CB 0.020 63.365 63.200 0.242 0.000 0.766 61 S HN 0.703 nan 8.310 nan 0.000 0.533 62 R N -0.444 119.963 120.500 -0.154 0.000 2.240 62 R HA 0.126 4.466 4.340 0.000 0.000 0.203 62 R C 0.749 176.563 176.300 -0.810 0.000 1.011 62 R CA 0.910 56.706 56.100 -0.507 0.000 1.007 62 R CB 0.029 29.903 30.300 -0.710 0.000 0.911 62 R HN 0.609 nan 8.270 nan 0.000 0.468 63 Y N -3.611 116.494 120.300 -0.325 0.000 2.476 63 Y HA 0.182 4.732 4.550 -0.000 0.000 0.274 63 Y C 0.910 176.261 175.900 -0.915 0.000 1.120 63 Y CA -0.620 57.038 58.100 -0.737 0.000 1.214 63 Y CB 0.252 38.039 38.460 -1.121 0.000 1.285 63 Y HN -0.012 nan 8.280 nan 0.000 0.520 64 W N -0.283 121.081 121.300 0.106 0.000 2.952 64 W HA 0.308 4.968 4.660 -0.000 0.000 0.251 64 W C 0.373 176.887 176.519 -0.008 0.000 1.144 64 W CA -0.124 57.247 57.345 0.044 0.000 1.551 64 W CB 0.177 29.681 29.460 0.074 0.000 0.978 64 W HN -0.053 nan 8.180 nan 0.000 0.648 65 c N 0.164 118.872 118.600 0.181 0.000 2.707 65 c HA 0.665 5.235 4.570 0.000 0.000 0.313 65 c C -0.374 173.701 174.090 -0.025 0.000 1.209 65 c CA -1.357 55.006 56.329 0.056 0.000 1.635 65 c CB 0.788 43.317 42.510 0.031 0.000 2.206 65 c HN 0.227 nan 8.230 nan 0.000 0.485 66 N N 1.334 120.002 118.700 -0.053 0.000 2.422 66 N HA 0.352 5.092 4.740 0.000 0.000 0.264 66 N C 0.356 175.811 175.510 -0.092 0.000 1.063 66 N CA 0.058 53.072 53.050 -0.060 0.000 0.959 66 N CB 0.830 39.294 38.487 -0.040 0.000 1.087 66 N HN 0.863 nan 8.380 nan 0.000 0.483 67 D N 2.371 122.729 120.400 -0.069 0.000 2.433 67 D HA 0.155 4.795 4.640 0.000 0.000 0.211 67 D C 1.051 177.355 176.300 0.007 0.000 1.114 67 D CA 0.213 54.175 54.000 -0.063 0.000 0.837 67 D CB -0.501 40.295 40.800 -0.005 0.000 0.984 67 D HN 0.681 nan 8.370 nan 0.000 0.505 68 G N 1.947 110.746 108.800 -0.000 0.000 2.180 68 G HA2 -0.391 3.569 3.960 0.000 0.000 0.263 68 G HA3 -0.391 3.569 3.960 0.000 0.000 0.263 68 G C 0.698 175.612 174.900 0.024 0.000 0.989 68 G CA 1.071 46.175 45.100 0.008 0.000 0.692 68 G HN 0.651 nan 8.290 nan 0.000 0.526 69 K N -1.469 118.958 120.400 0.045 0.000 2.562 69 K HA 0.409 4.729 4.320 0.000 0.000 0.201 69 K C 0.001 176.644 176.600 0.072 0.000 1.131 69 K CA 0.097 56.420 56.287 0.060 0.000 1.059 69 K CB 0.517 33.064 32.500 0.079 0.000 0.913 69 K HN 0.115 nan 8.250 nan 0.000 0.563 70 T N 3.277 117.858 114.554 0.046 0.000 2.821 70 T HA 0.364 4.714 4.350 0.000 0.000 0.307 70 T C -2.662 172.023 174.700 -0.025 0.000 1.034 70 T CA -1.586 60.527 62.100 0.022 0.000 0.953 70 T CB 1.385 70.259 68.868 0.010 0.000 0.968 70 T HN -0.024 nan 8.240 nan 0.000 0.462 71 P HA 0.300 nan 4.420 nan 0.000 0.268 71 P C 0.950 178.206 177.300 -0.073 0.000 1.205 71 P CA 0.466 63.544 63.100 -0.037 0.000 0.771 71 P CB 0.361 32.049 31.700 -0.020 0.000 0.858 72 G N 1.301 110.057 108.800 -0.073 0.000 2.295 72 G HA2 -0.040 3.920 3.960 0.000 0.000 0.287 72 G HA3 -0.040 3.920 3.960 0.000 0.000 0.287 72 G C 0.305 175.111 174.900 -0.157 0.000 1.055 72 G CA 0.030 45.072 45.100 -0.097 0.000 0.922 72 G HN 0.800 nan 8.290 nan 0.000 0.503 73 A N -1.184 121.543 122.820 -0.155 0.000 2.294 73 A HA 0.998 5.318 4.320 0.000 0.000 0.330 73 A C 0.406 177.879 177.584 -0.184 0.000 1.133 73 A CA -0.028 51.878 52.037 -0.218 0.000 0.836 73 A CB 1.892 20.787 19.000 -0.175 0.000 1.190 73 A HN 1.938 nan 8.150 nan 0.000 0.492 74 V N -0.443 119.335 119.914 -0.227 0.000 2.735 74 V HA 0.639 4.759 4.120 0.000 0.000 0.310 74 V C -0.547 175.420 176.094 -0.211 0.000 1.061 74 V CA -0.881 61.308 62.300 -0.186 0.000 0.913 74 V CB 1.955 33.674 31.823 -0.173 0.000 1.005 74 V HN 0.785 nan 8.190 nan 0.000 0.428 75 N N 3.041 121.622 118.700 -0.198 0.000 3.301 75 N HA 0.453 5.193 4.740 0.000 0.000 0.289 75 N C 1.017 176.299 175.510 -0.381 0.000 1.343 75 N CA 0.250 53.171 53.050 -0.216 0.000 1.136 75 N CB 0.918 39.307 38.487 -0.162 0.000 1.402 75 N HN 0.981 nan 8.380 nan 0.000 0.516 76 A N 0.428 123.095 122.820 -0.256 0.000 2.070 76 A HA -0.126 4.194 4.320 0.000 0.000 0.220 76 A C 1.994 179.555 177.584 -0.038 0.000 1.159 76 A CA 1.009 52.944 52.037 -0.170 0.000 0.656 76 A CB -0.413 18.545 19.000 -0.070 0.000 0.800 76 A HN 0.657 nan 8.150 nan 0.000 0.453 77 c N -2.459 116.181 118.600 0.066 0.000 2.673 77 c HA 0.248 4.818 4.570 0.000 0.000 0.264 77 c C 0.736 174.907 174.090 0.135 0.000 1.304 77 c CA 0.219 56.640 56.329 0.152 0.000 1.727 77 c CB -1.556 41.068 42.510 0.190 0.000 1.932 77 c HN 0.817 nan 8.230 nan 0.000 0.563 78 H N -0.762 118.362 119.070 0.089 0.000 2.756 78 H HA -0.131 4.425 4.556 0.000 0.000 0.315 78 H C -0.412 174.940 175.328 0.040 0.000 1.210 78 H CA 0.504 56.582 56.048 0.051 0.000 1.150 78 H CB -1.635 28.153 29.762 0.043 0.000 1.463 78 H HN 0.437 nan 8.280 nan 0.000 0.427 79 L N -0.086 121.187 121.223 0.084 0.000 2.388 79 L HA 0.451 4.791 4.340 0.000 0.000 0.264 79 L C 0.345 177.222 176.870 0.012 0.000 0.998 79 L CA -0.918 53.957 54.840 0.057 0.000 0.817 79 L CB 2.150 44.245 42.059 0.060 0.000 1.338 79 L HN 0.247 nan 8.230 nan 0.000 0.414 80 S N -0.072 115.623 115.700 -0.007 0.000 2.565 80 S HA 0.084 4.554 4.470 0.000 0.000 0.274 80 S C 1.063 175.599 174.600 -0.106 0.000 1.309 80 S CA -0.652 57.517 58.200 -0.051 0.000 1.043 80 S CB 1.173 64.352 63.200 -0.036 0.000 0.939 80 S HN 0.725 nan 8.310 nan 0.000 0.504 81 c N 3.307 121.765 118.600 -0.237 0.000 2.419 81 c HA -0.038 4.532 4.570 0.000 0.000 0.283 81 c C 2.957 176.830 174.090 -0.362 0.000 1.373 81 c CA 1.040 57.082 56.329 -0.478 0.000 1.781 81 c CB -1.971 39.802 42.510 -1.228 0.000 1.886 81 c HN 1.021 nan 8.230 nan 0.000 0.520 82 S N 1.490 117.068 115.700 -0.203 0.000 2.447 82 S HA -0.018 4.452 4.470 0.000 0.000 0.233 82 S C 1.807 176.404 174.600 -0.005 0.000 1.006 82 S CA 1.132 59.299 58.200 -0.055 0.000 0.957 82 S CB -0.389 62.799 63.200 -0.020 0.000 0.773 82 S HN 0.625 nan 8.310 nan 0.000 0.507 83 A N 1.336 124.146 122.820 -0.016 0.000 2.168 83 A HA 0.339 4.659 4.320 0.000 0.000 0.215 83 A C 1.869 179.477 177.584 0.040 0.000 1.152 83 A CA 0.608 52.653 52.037 0.014 0.000 0.716 83 A CB -0.567 18.441 19.000 0.014 0.000 0.794 83 A HN 0.603 nan 8.150 nan 0.000 0.465 84 L N -1.070 120.184 121.223 0.051 0.000 2.667 84 L HA 0.278 4.618 4.340 0.000 0.000 0.232 84 L C 0.327 177.277 176.870 0.133 0.000 1.138 84 L CA 0.039 54.943 54.840 0.107 0.000 0.921 84 L CB 0.045 42.197 42.059 0.154 0.000 1.180 84 L HN 0.243 nan 8.230 nan 0.000 0.487 85 L N 0.476 121.766 121.223 0.111 0.000 3.141 85 L HA 0.309 4.649 4.340 0.000 0.000 0.263 85 L C -0.326 176.585 176.870 0.068 0.000 1.312 85 L CA -0.088 54.822 54.840 0.116 0.000 1.012 85 L CB 0.197 42.346 42.059 0.150 0.000 1.408 85 L HN 0.204 nan 8.230 nan 0.000 0.559 86 Q N -0.559 119.275 119.800 0.058 0.000 2.387 86 Q HA 0.256 4.596 4.340 0.000 0.000 0.273 86 Q C 0.035 176.051 176.000 0.025 0.000 1.089 86 Q CA -0.632 55.191 55.803 0.033 0.000 0.824 86 Q CB 2.310 31.067 28.738 0.031 0.000 1.367 86 Q HN -0.006 nan 8.270 nan 0.000 0.443 87 D N 0.434 120.826 120.400 -0.013 0.000 2.144 87 D HA -0.122 4.518 4.640 0.000 0.000 0.199 87 D C 0.377 176.678 176.300 0.001 0.000 0.984 87 D CA 1.127 55.088 54.000 -0.066 0.000 0.834 87 D CB 0.219 40.959 40.800 -0.099 0.000 0.955 87 D HN 0.334 nan 8.370 nan 0.000 0.465 88 N N 1.140 119.855 118.700 0.026 0.000 2.408 88 N HA 0.032 4.772 4.740 0.000 0.000 0.257 88 N C 0.641 176.194 175.510 0.071 0.000 1.064 88 N CA -0.168 52.913 53.050 0.052 0.000 0.952 88 N CB 0.525 39.028 38.487 0.026 0.000 1.093 88 N HN 0.129 nan 8.380 nan 0.000 0.490 89 I N 1.085 121.715 120.570 0.101 0.000 3.855 89 I HA 0.277 4.447 4.170 0.000 0.000 0.327 89 I C 1.376 177.509 176.117 0.027 0.000 1.359 89 I CA -0.387 60.957 61.300 0.073 0.000 1.142 89 I CB 0.014 38.054 38.000 0.067 0.000 1.041 89 I HN 0.312 nan 8.210 nan 0.000 0.403 90 A N 1.960 124.789 122.820 0.015 0.000 1.917 90 A HA -0.235 4.085 4.320 0.000 0.000 0.219 90 A C 1.849 179.423 177.584 -0.016 0.000 1.182 90 A CA 2.416 54.445 52.037 -0.014 0.000 0.633 90 A CB -0.573 18.422 19.000 -0.008 0.000 0.819 90 A HN 0.490 nan 8.150 nan 0.000 0.448 91 D N -0.228 120.178 120.400 0.010 0.000 2.097 91 D HA 0.022 4.662 4.640 0.000 0.000 0.197 91 D C 2.287 178.608 176.300 0.035 0.000 0.984 91 D CA 1.504 55.516 54.000 0.020 0.000 0.826 91 D CB -0.562 40.259 40.800 0.034 0.000 0.973 91 D HN 0.413 nan 8.370 nan 0.000 0.460 92 A N 0.644 123.504 122.820 0.066 0.000 1.908 92 A HA -0.176 4.144 4.320 0.000 0.000 0.218 92 A C 2.511 180.156 177.584 0.102 0.000 1.181 92 A CA 1.475 53.594 52.037 0.138 0.000 0.627 92 A CB -0.864 18.233 19.000 0.162 0.000 0.818 92 A HN 0.151 nan 8.150 nan 0.000 0.445 93 V N -0.269 119.649 119.914 0.008 0.000 2.261 93 V HA -0.253 3.867 4.120 0.000 0.000 0.246 93 V C 3.074 179.014 176.094 -0.257 0.000 1.047 93 V CA 2.038 64.232 62.300 -0.178 0.000 1.015 93 V CB -1.235 30.471 31.823 -0.195 0.000 0.642 93 V HN 0.631 nan 8.190 nan 0.000 0.446 94 A N -1.453 121.274 122.820 -0.155 0.000 1.972 94 A HA -0.290 4.030 4.320 0.000 0.000 0.219 94 A C 2.373 179.896 177.584 -0.102 0.000 1.169 94 A CA 2.140 54.095 52.037 -0.137 0.000 0.635 94 A CB -1.073 17.891 19.000 -0.060 0.000 0.810 94 A HN 0.615 nan 8.150 nan 0.000 0.446 95 c N -1.148 117.419 118.600 -0.054 0.000 2.475 95 c HA 0.265 4.835 4.570 0.000 0.000 0.279 95 c C 3.171 177.193 174.090 -0.113 0.000 1.322 95 c CA 0.867 57.184 56.329 -0.020 0.000 1.734 95 c CB -1.194 41.354 42.510 0.064 0.000 2.005 95 c HN 0.672 nan 8.230 nan 0.000 0.495 96 A N 0.397 123.128 122.820 -0.149 0.000 1.933 96 A HA -0.155 4.165 4.320 0.000 0.000 0.218 96 A C 2.198 179.696 177.584 -0.143 0.000 1.175 96 A CA 1.652 53.575 52.037 -0.190 0.000 0.628 96 A CB -0.529 18.052 19.000 -0.697 0.000 0.814 96 A HN 0.743 nan 8.150 nan 0.000 0.444 97 K N -0.851 119.375 120.400 -0.290 0.000 2.057 97 K HA -0.176 4.144 4.320 0.000 0.000 0.207 97 K C 2.328 178.935 176.600 0.012 0.000 1.049 97 K CA 1.546 57.684 56.287 -0.248 0.000 0.931 97 K CB -0.149 31.956 32.500 -0.658 0.000 0.714 97 K HN 0.351 nan 8.250 nan 0.000 0.440 98 R N 1.415 121.878 120.500 -0.061 0.000 2.081 98 R HA -0.102 4.238 4.340 0.000 0.000 0.235 98 R C 1.927 178.120 176.300 -0.179 0.000 1.131 98 R CA 1.339 57.429 56.100 -0.017 0.000 0.960 98 R CB -0.780 29.547 30.300 0.044 0.000 0.856 98 R HN -0.043 nan 8.270 nan 0.000 0.436 99 V N 0.745 120.357 119.914 -0.504 0.000 2.287 99 V HA -0.253 3.867 4.120 0.000 0.000 0.248 99 V C 2.266 178.132 176.094 -0.380 0.000 1.053 99 V CA 1.947 63.673 62.300 -0.956 0.000 1.027 99 V CB -0.664 30.505 31.823 -1.090 0.000 0.646 99 V HN 0.484 nan 8.190 nan 0.000 0.447 100 V N -1.761 118.102 119.914 -0.085 0.000 3.305 100 V HA -0.023 4.098 4.120 0.000 0.000 0.269 100 V C 2.173 178.282 176.094 0.024 0.000 1.157 100 V CA 1.362 63.667 62.300 0.008 0.000 1.157 100 V CB -0.976 30.928 31.823 0.135 0.000 0.772 100 V HN 0.394 nan 8.190 nan 0.000 0.498 101 R N 0.170 120.704 120.500 0.056 0.000 2.236 101 R HA 0.071 4.411 4.340 0.000 0.000 0.208 101 R C 0.430 176.754 176.300 0.039 0.000 1.036 101 R CA 0.460 56.596 56.100 0.060 0.000 1.001 101 R CB -0.065 30.296 30.300 0.103 0.000 0.896 101 R HN 0.545 nan 8.270 nan 0.000 0.464 102 D N -0.354 120.071 120.400 0.041 0.000 2.360 102 D HA 0.039 4.679 4.640 0.000 0.000 0.242 102 D C -1.486 174.818 176.300 0.006 0.000 1.184 102 D CA -1.683 52.352 54.000 0.058 0.000 0.930 102 D CB 0.702 41.582 40.800 0.133 0.000 1.161 102 D HN -0.204 nan 8.370 nan 0.000 0.447 103 P HA -0.206 nan 4.420 nan 0.000 0.218 103 P C 0.910 178.191 177.300 -0.031 0.000 1.154 103 P CA 1.627 64.719 63.100 -0.015 0.000 0.872 103 P CB 0.037 31.730 31.700 -0.010 0.000 0.790 104 Q N -1.173 118.604 119.800 -0.039 0.000 2.444 104 Q HA 0.164 4.504 4.340 0.000 0.000 0.206 104 Q C 1.263 177.212 176.000 -0.084 0.000 0.948 104 Q CA 0.552 56.324 55.803 -0.051 0.000 0.946 104 Q CB -0.595 28.115 28.738 -0.046 0.000 1.027 104 Q HN 0.104 nan 8.270 nan 0.000 0.513 105 G N 2.535 111.275 108.800 -0.099 0.000 2.594 105 G HA2 -0.404 3.556 3.960 0.000 0.000 0.297 105 G HA3 -0.404 3.556 3.960 0.000 0.000 0.297 105 G C 0.466 175.249 174.900 -0.195 0.000 1.273 105 G CA 0.326 45.339 45.100 -0.146 0.000 0.974 105 G HN 0.489 nan 8.290 nan 0.000 0.552 106 I N 1.194 121.558 120.570 -0.343 0.000 2.700 106 I HA -0.040 4.130 4.170 0.000 0.000 0.261 106 I C 2.688 178.639 176.117 -0.277 0.000 1.219 106 I CA 1.366 62.403 61.300 -0.438 0.000 1.463 106 I CB -0.190 37.115 38.000 -1.158 0.000 1.092 106 I HN 0.484 nan 8.210 nan 0.000 0.452 107 R N 0.454 120.845 120.500 -0.181 0.000 2.377 107 R HA -0.069 4.271 4.340 0.000 0.000 0.207 107 R C 2.181 178.538 176.300 0.094 0.000 1.075 107 R CA 0.753 56.922 56.100 0.115 0.000 1.035 107 R CB -0.270 30.098 30.300 0.113 0.000 0.857 107 R HN 0.421 nan 8.270 nan 0.000 0.475 108 A N 0.668 123.465 122.820 -0.038 0.000 1.972 108 A HA -0.126 4.194 4.320 0.000 0.000 0.219 108 A C 0.437 177.940 177.584 -0.135 0.000 1.169 108 A CA 0.608 52.532 52.037 -0.188 0.000 0.635 108 A CB -0.137 18.570 19.000 -0.488 0.000 0.810 108 A HN 0.293 nan 8.150 nan 0.000 0.446 109 W N 0.350 121.683 121.300 0.056 0.000 2.332 109 W HA 0.368 5.028 4.660 -0.000 0.000 0.306 109 W C 0.734 177.351 176.519 0.164 0.000 1.149 109 W CA -0.742 56.677 57.345 0.124 0.000 1.271 109 W CB 1.052 30.607 29.460 0.158 0.000 1.243 109 W HN 0.020 nan 8.180 nan 0.000 0.459 110 V N 3.719 123.812 119.914 0.298 0.000 2.392 110 V HA -0.336 3.784 4.120 0.000 0.000 0.249 110 V C 2.297 178.489 176.094 0.164 0.000 1.059 110 V CA 2.524 64.937 62.300 0.189 0.000 1.051 110 V CB -1.164 30.730 31.823 0.118 0.000 0.658 110 V HN 0.722 nan 8.190 nan 0.000 0.455 111 A N -0.903 122.045 122.820 0.213 0.000 1.933 111 A HA -0.269 4.051 4.320 0.000 0.000 0.218 111 A C 1.954 179.572 177.584 0.057 0.000 1.175 111 A CA 1.850 53.953 52.037 0.110 0.000 0.628 111 A CB -0.840 18.271 19.000 0.186 0.000 0.814 111 A HN 0.755 nan 8.150 nan 0.000 0.444 112 W N 0.677 122.009 121.300 0.053 0.000 2.381 112 W HA -0.103 4.557 4.660 0.000 0.000 0.301 112 W C 2.293 178.786 176.519 -0.042 0.000 1.205 112 W CA 1.647 58.986 57.345 -0.009 0.000 1.285 112 W CB -0.064 29.404 29.460 0.013 0.000 1.133 112 W HN 0.207 nan 8.180 nan 0.000 0.521 113 R N -0.037 120.507 120.500 0.074 0.000 2.096 113 R HA -0.136 4.204 4.340 0.000 0.000 0.235 113 R C 1.726 177.862 176.300 -0.273 0.000 1.127 113 R CA 1.494 57.514 56.100 -0.133 0.000 0.968 113 R CB -0.612 29.733 30.300 0.075 0.000 0.861 113 R HN 0.239 nan 8.270 nan 0.000 0.440 114 N N 0.048 118.615 118.700 -0.222 0.000 2.290 114 N HA -0.035 4.706 4.740 0.000 0.000 0.179 114 N C 1.515 176.788 175.510 -0.395 0.000 1.016 114 N CA 0.909 53.804 53.050 -0.260 0.000 0.871 114 N CB 0.145 38.513 38.487 -0.199 0.000 0.987 114 N HN 0.128 nan 8.380 nan 0.000 0.431 115 R N -0.809 119.369 120.500 -0.537 0.000 2.307 115 R HA 0.305 4.645 4.340 0.000 0.000 0.200 115 R C 1.326 177.314 176.300 -0.520 0.000 0.893 115 R CA 0.182 55.849 56.100 -0.721 0.000 1.042 115 R CB -0.024 29.372 30.300 -1.508 0.000 1.059 115 R HN 0.250 nan 8.270 nan 0.000 0.530 116 c N 0.035 118.254 118.600 -0.635 0.000 2.378 116 c HA 0.171 4.741 4.570 0.000 0.000 0.389 116 c C 1.313 174.922 174.090 -0.802 0.000 1.394 116 c CA -0.438 55.490 56.329 -0.667 0.000 2.275 116 c CB -0.197 41.791 42.510 -0.871 0.000 2.567 116 c HN 0.392 nan 8.230 nan 0.000 0.556 117 Q N 2.033 121.022 119.800 -1.352 0.000 2.308 117 Q HA -0.063 4.277 4.340 0.000 0.000 0.313 117 Q C 0.268 176.001 176.000 -0.445 0.000 1.075 117 Q CA 1.212 56.368 55.803 -1.079 0.000 0.995 117 Q CB -0.208 27.918 28.738 -1.021 0.000 1.107 117 Q HN 0.685 nan 8.270 nan 0.000 0.380 118 N N 1.253 119.811 118.700 -0.237 0.000 2.900 118 N HA -0.248 4.492 4.740 0.000 0.000 0.240 118 N C -0.863 174.589 175.510 -0.097 0.000 0.953 118 N CA 1.068 54.046 53.050 -0.120 0.000 0.950 118 N CB -0.446 37.974 38.487 -0.111 0.000 1.102 118 N HN 0.570 nan 8.380 nan 0.000 0.593 119 R N 0.938 121.364 120.500 -0.124 0.000 2.643 119 R HA 0.252 4.592 4.340 0.000 0.000 0.272 119 R C -0.461 175.836 176.300 -0.006 0.000 0.995 119 R CA -0.775 55.285 56.100 -0.067 0.000 1.032 119 R CB 0.748 30.995 30.300 -0.088 0.000 1.126 119 R HN 0.036 nan 8.270 nan 0.000 0.505 120 D N 1.753 122.170 120.400 0.027 0.000 2.401 120 D HA 0.016 4.656 4.640 0.000 0.000 0.254 120 D C 0.464 176.841 176.300 0.129 0.000 1.192 120 D CA 0.163 54.200 54.000 0.063 0.000 0.885 120 D CB 1.225 42.056 40.800 0.052 0.000 1.147 120 D HN 0.380 nan 8.370 nan 0.000 0.478 121 V N 1.881 121.895 119.914 0.166 0.000 3.380 121 V HA 0.244 4.364 4.120 0.000 0.000 0.307 121 V C 1.873 178.166 176.094 0.332 0.000 1.434 121 V CA -0.313 62.179 62.300 0.321 0.000 1.075 121 V CB -0.184 31.784 31.823 0.243 0.000 0.954 121 V HN 0.379 nan 8.190 nan 0.000 0.444 122 R N 1.843 122.452 120.500 0.182 0.000 2.159 122 R HA -0.229 4.111 4.340 0.000 0.000 0.237 122 R C 2.308 178.674 176.300 0.111 0.000 1.131 122 R CA 2.132 58.312 56.100 0.134 0.000 0.982 122 R CB -0.334 30.014 30.300 0.080 0.000 0.868 122 R HN 0.894 nan 8.270 nan 0.000 0.453 123 Q N -0.302 119.535 119.800 0.062 0.000 2.181 123 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 123 Q C 1.190 177.128 176.000 -0.104 0.000 0.980 123 Q CA 1.786 57.545 55.803 -0.073 0.000 0.862 123 Q CB -0.604 28.003 28.738 -0.218 0.000 0.905 123 Q HN 0.407 nan 8.270 nan 0.000 0.429 124 Y N 0.701 121.047 120.300 0.076 0.000 2.333 124 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 124 Y C 2.109 178.043 175.900 0.058 0.000 1.144 124 Y CA 1.226 59.378 58.100 0.088 0.000 1.228 124 Y CB 0.258 38.794 38.460 0.126 0.000 0.985 124 Y HN 0.283 nan 8.280 nan 0.000 0.542 125 V N -4.148 115.869 119.914 0.171 0.000 3.556 125 V HA 0.198 4.318 4.120 0.000 0.000 0.287 125 V C 0.305 176.434 176.094 0.057 0.000 1.422 125 V CA -0.340 62.022 62.300 0.102 0.000 1.038 125 V CB -0.089 31.795 31.823 0.102 0.000 0.850 125 V HN -0.095 nan 8.190 nan 0.000 0.437 126 Q N 2.056 121.883 119.800 0.045 0.000 2.300 126 Q HA 0.444 4.784 4.340 0.000 0.000 0.280 126 Q C 1.393 177.401 176.000 0.014 0.000 1.033 126 Q CA 1.302 57.120 55.803 0.024 0.000 0.903 126 Q CB 0.389 29.135 28.738 0.014 0.000 1.195 126 Q HN 0.980 nan 8.270 nan 0.000 0.386 127 G N 1.482 110.290 108.800 0.012 0.000 2.176 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.253 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.253 127 G C 0.753 175.658 174.900 0.008 0.000 0.979 127 G CA 0.155 45.260 45.100 0.008 0.000 0.641 127 G HN 0.647 nan 8.290 nan 0.000 0.530 128 c N 0.821 119.428 118.600 0.011 0.000 2.673 128 c HA 0.551 5.121 4.570 0.000 0.000 0.264 128 c C 2.234 176.328 174.090 0.006 0.000 1.304 128 c CA 0.539 56.871 56.329 0.006 0.000 1.727 128 c CB -0.804 41.709 42.510 0.005 0.000 1.932 128 c HN 2.103 nan 8.230 nan 0.000 0.563 129 G N 1.690 110.496 108.800 0.010 0.000 2.314 129 G HA2 -0.118 3.842 3.960 0.000 0.000 0.292 129 G HA3 -0.118 3.842 3.960 0.000 0.000 0.292 129 G C -0.102 174.804 174.900 0.011 0.000 1.059 129 G CA 0.580 45.686 45.100 0.010 0.000 0.982 129 G HN 0.942 nan 8.290 nan 0.000 0.505 130 V N 0.000 119.923 119.914 0.015 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.310 62.300 0.017 0.000 1.235 130 V CB 0.000 31.833 31.823 0.017 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556