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 1b7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLALWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.558 176.600 -0.070 0.000 0.988 1 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 1 K CB 0.000 32.321 32.500 -0.299 0.000 1.064 2 V N 5.127 125.001 119.914 -0.068 0.000 2.328 2 V HA 0.406 4.528 4.120 0.004 0.000 0.278 2 V C -0.172 175.940 176.094 0.029 0.000 1.021 2 V CA -0.580 61.747 62.300 0.046 0.000 0.838 2 V CB 0.215 32.064 31.823 0.043 0.000 0.999 2 V HN 0.553 nan 8.190 nan 0.000 0.447 3 F N 2.392 122.348 119.950 0.010 0.000 2.450 3 F HA 0.272 4.801 4.527 0.003 0.000 0.339 3 F C 1.164 176.928 175.800 -0.059 0.000 1.146 3 F CA 0.082 58.045 58.000 -0.062 0.000 1.267 3 F CB 0.665 39.562 39.000 -0.172 0.000 1.178 3 F HN 0.458 nan 8.300 nan 0.000 0.585 4 E N 1.543 121.821 120.200 0.130 0.000 2.277 4 E HA 0.193 4.545 4.350 0.004 0.000 0.274 4 E C 0.847 177.402 176.600 -0.075 0.000 1.022 4 E CA -0.619 55.813 56.400 0.053 0.000 0.853 4 E CB 1.426 31.146 29.700 0.033 0.000 1.086 4 E HN 0.544 nan 8.360 nan 0.000 0.397 5 R N 1.548 121.992 120.500 -0.094 0.000 2.196 5 R HA -0.251 4.091 4.340 0.004 0.000 0.227 5 R C 1.879 178.087 176.300 -0.152 0.000 1.108 5 R CA 2.545 58.529 56.100 -0.193 0.000 0.884 5 R CB -0.683 29.639 30.300 0.037 0.000 0.839 5 R HN 0.707 nan 8.270 nan 0.000 0.431 6 c N 0.683 119.254 118.600 -0.048 0.000 2.403 6 c HA -0.094 4.479 4.570 0.004 0.000 0.279 6 c C 2.592 176.662 174.090 -0.032 0.000 1.269 6 c CA 1.044 57.355 56.329 -0.029 0.000 1.774 6 c CB -1.109 41.400 42.510 -0.003 0.000 1.993 6 c HN 0.677 nan 8.230 nan 0.000 0.496 7 E N 0.423 120.616 120.200 -0.011 0.000 2.051 7 E HA -0.235 4.117 4.350 0.004 0.000 0.192 7 E C 2.062 178.680 176.600 0.030 0.000 0.991 7 E CA 1.150 57.579 56.400 0.049 0.000 0.799 7 E CB -0.195 29.572 29.700 0.110 0.000 0.748 7 E HN 0.504 nan 8.360 nan 0.000 0.449 8 L N 0.988 122.147 121.223 -0.107 0.000 2.046 8 L HA -0.068 4.274 4.340 0.004 0.000 0.208 8 L C 2.279 178.971 176.870 -0.297 0.000 1.077 8 L CA 2.150 56.725 54.840 -0.442 0.000 0.747 8 L CB -0.912 40.698 42.059 -0.748 0.000 0.896 8 L HN 0.176 nan 8.230 nan 0.000 0.432 9 A N -0.132 122.578 122.820 -0.183 0.000 1.873 9 A HA -0.265 4.058 4.320 0.004 0.000 0.218 9 A C 2.434 179.979 177.584 -0.065 0.000 1.193 9 A CA 2.158 54.141 52.037 -0.090 0.000 0.629 9 A CB -0.603 18.378 19.000 -0.031 0.000 0.826 9 A HN 0.527 nan 8.150 nan 0.000 0.447 10 R N -1.203 119.268 120.500 -0.049 0.000 2.115 10 R HA -0.060 4.282 4.340 0.004 0.000 0.230 10 R C 2.234 178.508 176.300 -0.043 0.000 1.111 10 R CA 1.609 57.691 56.100 -0.029 0.000 0.976 10 R CB -0.682 29.612 30.300 -0.010 0.000 0.870 10 R HN 0.547 nan 8.270 nan 0.000 0.445 11 T N 1.635 116.151 114.554 -0.064 0.000 2.746 11 T HA -0.080 4.273 4.350 0.004 0.000 0.267 11 T C 1.875 176.504 174.700 -0.118 0.000 1.039 11 T CA 1.016 63.074 62.100 -0.070 0.000 1.142 11 T CB -0.079 68.746 68.868 -0.071 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.422 121.548 121.223 -0.160 0.000 2.072 12 L HA -0.002 4.340 4.340 0.004 0.000 0.205 12 L C 2.695 179.487 176.870 -0.129 0.000 1.079 12 L CA 1.175 55.911 54.840 -0.173 0.000 0.752 12 L CB -0.388 41.562 42.059 -0.181 0.000 0.906 12 L HN 0.173 nan 8.230 nan 0.000 0.436 13 K N 0.350 120.706 120.400 -0.074 0.000 2.063 13 K HA -0.232 4.091 4.320 0.004 0.000 0.208 13 K C 2.311 178.888 176.600 -0.039 0.000 1.048 13 K CA 1.434 57.699 56.287 -0.036 0.000 0.928 13 K CB 0.013 32.507 32.500 -0.009 0.000 0.713 13 K HN 0.050 nan 8.250 nan 0.000 0.442 14 R N 0.371 120.846 120.500 -0.042 0.000 2.105 14 R HA -0.050 4.293 4.340 0.004 0.000 0.239 14 R C 1.905 178.177 176.300 -0.047 0.000 1.135 14 R CA 1.316 57.396 56.100 -0.033 0.000 0.967 14 R CB -0.132 30.153 30.300 -0.026 0.000 0.861 14 R HN 0.216 nan 8.270 nan 0.000 0.442 15 L N -0.402 120.774 121.223 -0.077 0.000 2.650 15 L HA 0.143 4.485 4.340 0.004 0.000 0.235 15 L C 0.962 177.759 176.870 -0.121 0.000 1.149 15 L CA 0.482 55.261 54.840 -0.102 0.000 0.887 15 L CB 0.082 42.062 42.059 -0.132 0.000 1.021 15 L HN 0.526 nan 8.230 nan 0.000 0.441 16 G N -0.735 108.015 108.800 -0.083 0.000 2.137 16 G HA2 -0.280 3.683 3.960 0.004 0.000 0.237 16 G HA3 -0.280 3.683 3.960 0.004 0.000 0.237 16 G C 0.784 175.655 174.900 -0.049 0.000 1.002 16 G CA 0.212 45.286 45.100 -0.043 0.000 0.702 16 G HN 0.151 nan 8.290 nan 0.000 0.515 17 M N 0.213 119.732 119.600 -0.134 0.000 2.447 17 M HA 0.120 4.603 4.480 0.004 0.000 0.264 17 M C 0.930 177.306 176.300 0.127 0.000 1.095 17 M CA 0.341 55.522 55.300 -0.198 0.000 1.125 17 M CB -0.555 31.692 32.600 -0.588 0.000 1.389 17 M HN 0.277 nan 8.290 nan 0.000 0.459 18 D N 1.259 121.728 120.400 0.115 0.000 2.346 18 D HA 0.289 4.931 4.640 0.004 0.000 0.267 18 D C 1.157 177.568 176.300 0.186 0.000 1.320 18 D CA 1.156 55.258 54.000 0.170 0.000 0.951 18 D CB 0.026 40.886 40.800 0.100 0.000 1.079 18 D HN 0.568 nan 8.370 nan 0.000 0.509 19 G N 3.734 112.671 108.800 0.229 0.000 2.143 19 G HA2 -0.335 3.627 3.960 0.004 0.000 0.249 19 G HA3 -0.335 3.627 3.960 0.004 0.000 0.249 19 G C 0.255 175.259 174.900 0.174 0.000 0.981 19 G CA 0.143 45.337 45.100 0.157 0.000 0.665 19 G HN 0.602 nan 8.290 nan 0.000 0.528 20 Y N 2.586 122.997 120.300 0.185 0.000 2.745 20 Y HA 0.337 4.890 4.550 0.004 0.000 0.335 20 Y C 1.462 177.439 175.900 0.129 0.000 1.212 20 Y CA 0.372 58.567 58.100 0.160 0.000 1.535 20 Y CB 0.287 38.872 38.460 0.208 0.000 1.220 20 Y HN 0.364 nan 8.280 nan 0.000 0.531 21 R N 4.180 124.427 120.500 -0.421 0.000 3.416 21 R HA -0.211 4.132 4.340 0.004 0.000 0.263 21 R C 1.051 177.268 176.300 -0.139 0.000 1.053 21 R CA 0.961 56.868 56.100 -0.320 0.000 0.705 21 R CB -2.226 27.845 30.300 -0.383 0.000 1.124 21 R HN 1.440 nan 8.270 nan 0.000 0.444 22 G N -0.586 108.167 108.800 -0.079 0.000 2.184 22 G HA2 -0.335 3.628 3.960 0.004 0.000 0.264 22 G HA3 -0.335 3.628 3.960 0.004 0.000 0.264 22 G C 0.314 175.185 174.900 -0.049 0.000 0.975 22 G CA 0.356 45.426 45.100 -0.050 0.000 0.642 22 G HN 0.432 nan 8.290 nan 0.000 0.536 23 I N 2.666 123.207 120.570 -0.048 0.000 2.337 23 I HA 0.384 4.556 4.170 0.004 0.000 0.291 23 I C 1.278 177.394 176.117 -0.001 0.000 1.046 23 I CA -0.024 61.179 61.300 -0.161 0.000 1.324 23 I CB 1.274 38.954 38.000 -0.533 0.000 1.409 23 I HN 0.336 nan 8.210 nan 0.000 0.494 24 S N 5.657 121.356 115.700 -0.002 0.000 2.600 24 S HA 0.138 4.611 4.470 0.004 0.000 0.265 24 S C 0.953 175.670 174.600 0.195 0.000 1.325 24 S CA -0.611 57.649 58.200 0.101 0.000 1.002 24 S CB 1.189 64.439 63.200 0.085 0.000 0.921 24 S HN 0.580 nan 8.310 nan 0.000 0.554 25 L N 2.166 123.530 121.223 0.235 0.000 2.046 25 L HA 0.051 4.394 4.340 0.004 0.000 0.208 25 L C 2.788 179.799 176.870 0.234 0.000 1.077 25 L CA 2.378 57.383 54.840 0.276 0.000 0.747 25 L CB -1.652 40.507 42.059 0.166 0.000 0.896 25 L HN 0.983 nan 8.230 nan 0.000 0.432 26 A N -0.714 122.214 122.820 0.181 0.000 1.917 26 A HA -0.227 4.095 4.320 0.004 0.000 0.219 26 A C 2.266 179.933 177.584 0.138 0.000 1.182 26 A CA 2.161 54.311 52.037 0.188 0.000 0.633 26 A CB -0.907 18.213 19.000 0.200 0.000 0.819 26 A HN 0.484 nan 8.150 nan 0.000 0.448 27 L N -2.856 118.449 121.223 0.135 0.000 2.056 27 L HA -0.205 4.137 4.340 0.004 0.000 0.207 27 L C 2.631 179.580 176.870 0.132 0.000 1.078 27 L CA 1.350 56.290 54.840 0.167 0.000 0.749 27 L CB -0.542 41.589 42.059 0.121 0.000 0.901 27 L HN 0.617 nan 8.230 nan 0.000 0.433 28 W N -0.872 120.446 121.300 0.030 0.000 2.388 28 W HA -0.182 4.480 4.660 0.003 0.000 0.294 28 W C 2.686 179.211 176.519 0.009 0.000 1.212 28 W CA 0.196 57.515 57.345 -0.044 0.000 1.271 28 W CB -0.105 29.315 29.460 -0.067 0.000 1.126 28 W HN 0.048 nan 8.180 nan 0.000 0.535 29 M N -0.822 118.909 119.600 0.217 0.000 2.117 29 M HA -0.202 4.280 4.480 0.004 0.000 0.262 29 M C 2.202 178.397 176.300 -0.175 0.000 1.065 29 M CA 1.221 56.563 55.300 0.070 0.000 1.114 29 M CB -1.893 30.750 32.600 0.072 0.000 1.361 29 M HN 0.195 nan 8.290 nan 0.000 0.408 30 c N 0.539 118.897 118.600 -0.404 0.000 2.429 30 c HA -0.161 4.412 4.570 0.004 0.000 0.277 30 c C 2.798 176.863 174.090 -0.041 0.000 1.262 30 c CA 0.831 56.809 56.329 -0.586 0.000 1.733 30 c CB -1.255 41.058 42.510 -0.327 0.000 2.010 30 c HN 0.516 nan 8.230 nan 0.000 0.483 31 L N 2.179 123.484 121.223 0.136 0.000 1.970 31 L HA 0.004 4.347 4.340 0.004 0.000 0.212 31 L C 2.698 179.640 176.870 0.120 0.000 1.071 31 L CA 2.823 57.769 54.840 0.176 0.000 0.751 31 L CB -1.157 40.915 42.059 0.021 0.000 0.889 31 L HN 0.358 nan 8.230 nan 0.000 0.432 32 A N -0.702 122.224 122.820 0.176 0.000 1.908 32 A HA -0.286 4.036 4.320 0.004 0.000 0.218 32 A C 2.349 179.902 177.584 -0.051 0.000 1.181 32 A CA 2.148 54.244 52.037 0.098 0.000 0.627 32 A CB -0.714 18.340 19.000 0.091 0.000 0.818 32 A HN 0.466 nan 8.150 nan 0.000 0.445 33 K N -0.765 119.518 120.400 -0.195 0.000 2.009 33 K HA -0.180 4.143 4.320 0.004 0.000 0.210 33 K C 1.609 177.846 176.600 -0.605 0.000 1.049 33 K CA 1.984 57.825 56.287 -0.743 0.000 0.929 33 K CB -0.646 31.411 32.500 -0.738 0.000 0.714 33 K HN 0.673 nan 8.250 nan 0.000 0.440 34 W N 0.852 122.081 121.300 -0.119 0.000 2.518 34 W HA 0.007 4.668 4.660 0.001 0.000 0.273 34 W C 2.094 178.597 176.519 -0.027 0.000 1.247 34 W CA 0.238 57.547 57.345 -0.060 0.000 1.288 34 W CB 0.220 29.660 29.460 -0.034 0.000 1.107 34 W HN 0.098 nan 8.180 nan 0.000 0.586 35 E N -0.428 119.863 120.200 0.152 0.000 2.112 35 E HA -0.097 4.256 4.350 0.004 0.000 0.190 35 E C 1.784 178.431 176.600 0.078 0.000 0.979 35 E CA 1.663 58.142 56.400 0.132 0.000 0.814 35 E CB -0.233 29.525 29.700 0.097 0.000 0.762 35 E HN 0.308 nan 8.360 nan 0.000 0.460 36 S N -2.625 113.072 115.700 -0.006 0.000 2.904 36 S HA 0.299 4.772 4.470 0.004 0.000 0.260 36 S C 1.119 175.664 174.600 -0.091 0.000 1.000 36 S CA 0.356 58.544 58.200 -0.021 0.000 1.274 36 S CB 0.571 63.771 63.200 -0.000 0.000 1.196 36 S HN 0.204 nan 8.310 nan 0.000 0.678 37 G N 1.668 110.323 108.800 -0.242 0.000 2.305 37 G HA2 -0.338 3.624 3.960 0.004 0.000 0.287 37 G HA3 -0.338 3.624 3.960 0.004 0.000 0.287 37 G C 0.292 175.047 174.900 -0.243 0.000 1.036 37 G CA 0.216 45.085 45.100 -0.386 0.000 0.887 37 G HN 1.134 nan 8.290 nan 0.000 0.505 38 Y N -3.345 116.910 120.300 -0.074 0.000 4.177 38 Y HA -0.270 4.283 4.550 0.005 0.000 0.227 38 Y C 1.057 176.988 175.900 0.052 0.000 1.154 38 Y CA 0.475 58.554 58.100 -0.035 0.000 1.887 38 Y CB -1.716 36.757 38.460 0.022 0.000 1.594 38 Y HN 0.621 nan 8.280 nan 0.000 0.668 39 N N 1.186 119.963 118.700 0.128 0.000 2.444 39 N HA 0.200 4.943 4.740 0.004 0.000 0.262 39 N C 0.830 176.386 175.510 0.076 0.000 0.974 39 N CA 0.256 53.366 53.050 0.099 0.000 0.933 39 N CB 1.294 39.811 38.487 0.050 0.000 1.137 39 N HN 0.194 nan 8.380 nan 0.000 0.498 40 T N 1.176 115.789 114.554 0.098 0.000 3.035 40 T HA -0.101 4.252 4.350 0.004 0.000 0.268 40 T C 1.075 175.818 174.700 0.072 0.000 1.109 40 T CA 0.845 62.989 62.100 0.074 0.000 1.119 40 T CB -0.154 68.774 68.868 0.101 0.000 0.900 40 T HN 0.677 nan 8.240 nan 0.000 0.503 41 R N 1.260 121.799 120.500 0.064 0.000 2.359 41 R HA 0.670 5.013 4.340 0.004 0.000 0.231 41 R C 0.830 177.175 176.300 0.074 0.000 0.913 41 R CA -0.022 56.122 56.100 0.072 0.000 1.075 41 R CB -0.232 30.099 30.300 0.051 0.000 1.087 41 R HN 0.313 nan 8.270 nan 0.000 0.515 42 A N 1.772 124.632 122.820 0.067 0.000 2.540 42 A HA 0.282 4.604 4.320 0.004 0.000 0.239 42 A C 0.285 177.901 177.584 0.055 0.000 1.061 42 A CA 0.427 52.497 52.037 0.055 0.000 0.758 42 A CB 0.069 19.099 19.000 0.050 0.000 0.991 42 A HN 0.480 nan 8.150 nan 0.000 0.502 43 T N 0.057 114.623 114.554 0.020 0.000 2.909 43 T HA 0.654 5.006 4.350 0.004 0.000 0.299 43 T C -0.876 173.807 174.700 -0.029 0.000 1.073 43 T CA -0.889 61.182 62.100 -0.048 0.000 0.999 43 T CB 1.510 70.329 68.868 -0.082 0.000 1.098 43 T HN 0.547 nan 8.240 nan 0.000 0.477 44 N N 0.707 119.371 118.700 -0.059 0.000 2.533 44 N HA 0.365 5.108 4.740 0.004 0.000 0.289 44 N C -1.894 173.638 175.510 0.036 0.000 1.103 44 N CA -0.616 52.440 53.050 0.010 0.000 0.877 44 N CB 1.563 40.073 38.487 0.038 0.000 1.419 44 N HN 0.773 nan 8.380 nan 0.000 0.517 45 Y N 2.457 122.717 120.300 -0.067 0.000 2.304 45 Y HA 0.391 4.943 4.550 0.003 0.000 0.328 45 Y C -0.418 175.471 175.900 -0.018 0.000 1.123 45 Y CA -0.491 57.577 58.100 -0.055 0.000 1.218 45 Y CB 0.744 39.179 38.460 -0.041 0.000 1.207 45 Y HN 0.442 nan 8.280 nan 0.000 0.495 46 N N 5.782 124.096 118.700 -0.643 0.000 2.706 46 N HA 0.199 4.942 4.740 0.004 0.000 0.240 46 N C 0.295 175.307 175.510 -0.831 0.000 1.039 46 N CA 0.157 52.901 53.050 -0.510 0.000 0.888 46 N CB 1.712 40.060 38.487 -0.231 0.000 1.128 46 N HN 0.869 nan 8.380 nan 0.000 0.512 47 A N 1.793 124.136 122.820 -0.795 0.000 1.986 47 A HA -0.123 4.199 4.320 0.004 0.000 0.220 47 A C 2.120 179.562 177.584 -0.237 0.000 1.171 47 A CA 2.093 53.830 52.037 -0.499 0.000 0.640 47 A CB -0.705 18.214 19.000 -0.135 0.000 0.811 47 A HN 0.598 nan 8.150 nan 0.000 0.451 48 G N 0.362 109.052 108.800 -0.183 0.000 2.440 48 G HA2 -0.251 3.711 3.960 0.004 0.000 0.218 48 G HA3 -0.251 3.711 3.960 0.004 0.000 0.218 48 G C 1.029 175.877 174.900 -0.086 0.000 1.154 48 G CA 1.514 46.555 45.100 -0.098 0.000 0.767 48 G HN 0.731 nan 8.290 nan 0.000 0.552 49 D N -1.810 118.519 120.400 -0.119 0.000 2.513 49 D HA 0.045 4.688 4.640 0.004 0.000 0.222 49 D C 0.834 177.082 176.300 -0.085 0.000 1.210 49 D CA -0.554 53.399 54.000 -0.080 0.000 0.825 49 D CB -0.339 40.429 40.800 -0.053 0.000 1.037 49 D HN 0.213 nan 8.370 nan 0.000 0.506 50 R N 0.271 120.688 120.500 -0.139 0.000 3.416 50 R HA -0.144 4.199 4.340 0.004 0.000 0.263 50 R C -0.289 176.057 176.300 0.077 0.000 1.053 50 R CA 1.063 57.152 56.100 -0.018 0.000 0.705 50 R CB -2.719 27.641 30.300 0.101 0.000 1.124 50 R HN 0.555 nan 8.270 nan 0.000 0.444 51 S N -1.625 114.061 115.700 -0.022 0.000 2.715 51 S HA 0.768 5.241 4.470 0.004 0.000 0.307 51 S C -0.082 174.581 174.600 0.105 0.000 1.119 51 S CA -0.676 57.555 58.200 0.052 0.000 0.937 51 S CB 3.026 66.205 63.200 -0.035 0.000 1.150 51 S HN 0.088 nan 8.310 nan 0.000 0.521 52 T N 1.434 116.066 114.554 0.130 0.000 2.893 52 T HA 0.507 4.860 4.350 0.004 0.000 0.293 52 T C -1.838 172.840 174.700 -0.038 0.000 1.027 52 T CA -0.704 61.390 62.100 -0.010 0.000 0.988 52 T CB 1.419 70.143 68.868 -0.240 0.000 1.043 52 T HN 0.620 nan 8.240 nan 0.000 0.461 53 D N 1.922 122.274 120.400 -0.081 0.000 2.232 53 D HA 0.365 5.008 4.640 0.004 0.000 0.242 53 D C -0.856 175.425 176.300 -0.032 0.000 1.093 53 D CA 0.014 54.066 54.000 0.087 0.000 0.845 53 D CB 1.092 41.980 40.800 0.147 0.000 1.124 53 D HN 0.432 nan 8.370 nan 0.000 0.467 54 Y N 0.425 120.836 120.300 0.186 0.000 2.429 54 Y HA 0.490 5.043 4.550 0.005 0.000 0.342 54 Y C 1.257 177.243 175.900 0.143 0.000 1.004 54 Y CA -0.321 57.868 58.100 0.148 0.000 1.075 54 Y CB 2.109 40.649 38.460 0.134 0.000 1.214 54 Y HN 0.635 nan 8.280 nan 0.000 0.455 55 G N 1.962 110.921 108.800 0.266 0.000 2.645 55 G HA2 -0.320 3.643 3.960 0.004 0.000 0.239 55 G HA3 -0.320 3.643 3.960 0.004 0.000 0.239 55 G C 0.671 175.610 174.900 0.064 0.000 1.331 55 G CA 0.062 45.252 45.100 0.150 0.000 0.890 55 G HN 0.858 nan 8.290 nan 0.000 0.572 56 I N -0.493 120.037 120.570 -0.067 0.000 2.335 56 I HA 0.015 4.187 4.170 0.004 0.000 0.251 56 I C 2.034 177.951 176.117 -0.333 0.000 1.129 56 I CA 1.781 62.927 61.300 -0.256 0.000 1.402 56 I CB -0.146 37.580 38.000 -0.456 0.000 1.069 56 I HN 0.407 nan 8.210 nan 0.000 0.424 57 F N 0.064 120.041 119.950 0.045 0.000 2.678 57 F HA 0.196 4.726 4.527 0.005 0.000 0.305 57 F C 0.482 176.381 175.800 0.165 0.000 1.090 57 F CA -0.510 57.484 58.000 -0.010 0.000 1.272 57 F CB 0.329 39.316 39.000 -0.022 0.000 1.060 57 F HN -0.052 nan 8.300 nan 0.000 0.576 58 Q N 1.527 121.535 119.800 0.346 0.000 2.453 58 Q HA -0.194 4.149 4.340 0.004 0.000 0.350 58 Q C -0.509 175.800 176.000 0.515 0.000 1.447 58 Q CA 0.698 56.722 55.803 0.368 0.000 0.968 58 Q CB -1.768 27.149 28.738 0.298 0.000 1.175 58 Q HN 0.520 nan 8.270 nan 0.000 0.354 59 I N 1.377 122.239 120.570 0.488 0.000 2.352 59 I HA 0.108 4.280 4.170 0.004 0.000 0.290 59 I C 1.241 177.637 176.117 0.465 0.000 1.036 59 I CA -0.240 61.332 61.300 0.453 0.000 1.336 59 I CB 0.702 38.922 38.000 0.368 0.000 1.407 59 I HN 0.190 nan 8.210 nan 0.000 0.497 60 N N 4.266 123.252 118.700 0.477 0.000 2.483 60 N HA -0.052 4.691 4.740 0.004 0.000 0.264 60 N C 1.156 176.905 175.510 0.398 0.000 1.197 60 N CA 0.148 53.454 53.050 0.427 0.000 0.927 60 N CB 1.115 39.852 38.487 0.416 0.000 1.065 60 N HN 0.737 nan 8.380 nan 0.000 0.461 61 S N 3.746 119.630 115.700 0.305 0.000 2.453 61 S HA -0.123 4.350 4.470 0.004 0.000 0.231 61 S C 1.732 176.321 174.600 -0.017 0.000 1.005 61 S CA 0.470 58.797 58.200 0.210 0.000 0.949 61 S CB -0.048 63.342 63.200 0.318 0.000 0.774 61 S HN 0.733 nan 8.310 nan 0.000 0.510 62 R N -0.145 120.234 120.500 -0.203 0.000 2.237 62 R HA -0.010 4.332 4.340 0.004 0.000 0.219 62 R C 0.836 176.658 176.300 -0.797 0.000 1.080 62 R CA 1.343 57.098 56.100 -0.576 0.000 0.995 62 R CB -0.078 29.699 30.300 -0.872 0.000 0.875 62 R HN 0.676 nan 8.270 nan 0.000 0.462 63 Y N -4.124 116.036 120.300 -0.233 0.000 2.550 63 Y HA 0.169 4.722 4.550 0.004 0.000 0.275 63 Y C 1.078 176.500 175.900 -0.796 0.000 1.148 63 Y CA -0.722 57.019 58.100 -0.598 0.000 1.200 63 Y CB 0.043 37.959 38.460 -0.905 0.000 1.299 63 Y HN -0.023 nan 8.280 nan 0.000 0.509 64 W N 0.285 121.656 121.300 0.118 0.000 2.699 64 W HA 0.309 4.972 4.660 0.004 0.000 0.265 64 W C 0.443 176.966 176.519 0.006 0.000 1.210 64 W CA -0.031 57.347 57.345 0.054 0.000 1.414 64 W CB 0.427 29.936 29.460 0.082 0.000 1.043 64 W HN 0.012 nan 8.180 nan 0.000 0.599 65 c N -0.256 118.463 118.600 0.200 0.000 2.898 65 c HA 0.672 5.244 4.570 0.004 0.000 0.304 65 c C -0.606 173.488 174.090 0.006 0.000 1.237 65 c CA -1.347 55.029 56.329 0.079 0.000 1.529 65 c CB 0.873 43.422 42.510 0.066 0.000 2.021 65 c HN 0.185 nan 8.230 nan 0.000 0.474 66 N N 1.007 119.686 118.700 -0.034 0.000 2.426 66 N HA 0.480 5.223 4.740 0.004 0.000 0.275 66 N C 0.223 175.697 175.510 -0.059 0.000 1.019 66 N CA -0.057 52.969 53.050 -0.040 0.000 0.941 66 N CB 1.094 39.559 38.487 -0.037 0.000 1.123 66 N HN 0.854 nan 8.380 nan 0.000 0.486 67 D N 1.968 122.354 120.400 -0.023 0.000 2.469 67 D HA 0.197 4.840 4.640 0.004 0.000 0.213 67 D C 1.223 177.533 176.300 0.018 0.000 1.135 67 D CA 0.319 54.313 54.000 -0.009 0.000 0.834 67 D CB -0.297 40.556 40.800 0.088 0.000 1.009 67 D HN 0.693 nan 8.370 nan 0.000 0.507 68 G N 2.057 110.862 108.800 0.008 0.000 2.353 68 G HA2 -0.454 3.509 3.960 0.004 0.000 0.258 68 G HA3 -0.454 3.509 3.960 0.004 0.000 0.258 68 G C 1.069 175.979 174.900 0.016 0.000 1.013 68 G CA 0.930 46.034 45.100 0.007 0.000 0.622 68 G HN 0.625 nan 8.290 nan 0.000 0.535 69 K N 0.072 120.492 120.400 0.034 0.000 2.358 69 K HA 0.315 4.638 4.320 0.004 0.000 0.197 69 K C 0.208 176.837 176.600 0.049 0.000 1.025 69 K CA 0.551 56.859 56.287 0.035 0.000 1.104 69 K CB 0.335 32.854 32.500 0.031 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.531 70 T N 4.250 118.833 114.554 0.048 0.000 2.780 70 T HA 0.258 4.611 4.350 0.004 0.000 0.294 70 T C -2.520 172.178 174.700 -0.003 0.000 0.949 70 T CA -1.327 60.796 62.100 0.038 0.000 1.074 70 T CB 1.339 70.219 68.868 0.020 0.000 0.910 70 T HN 0.081 nan 8.240 nan 0.000 0.501 71 P HA 0.255 nan 4.420 nan 0.000 0.271 71 P C 0.828 178.098 177.300 -0.050 0.000 1.216 71 P CA 0.045 63.134 63.100 -0.019 0.000 0.776 71 P CB 0.342 32.038 31.700 -0.008 0.000 0.881 72 G N 1.696 110.469 108.800 -0.046 0.000 2.421 72 G HA2 -0.073 3.890 3.960 0.004 0.000 0.300 72 G HA3 -0.073 3.890 3.960 0.004 0.000 0.300 72 G C 0.425 175.264 174.900 -0.102 0.000 0.974 72 G CA 0.248 45.312 45.100 -0.061 0.000 1.062 72 G HN 0.797 nan 8.290 nan 0.000 0.514 73 A N -1.216 121.539 122.820 -0.109 0.000 2.264 73 A HA 0.962 5.284 4.320 0.004 0.000 0.304 73 A C 0.626 178.129 177.584 -0.134 0.000 1.100 73 A CA 0.081 52.021 52.037 -0.162 0.000 0.839 73 A CB 1.577 20.496 19.000 -0.135 0.000 1.121 73 A HN 1.857 nan 8.150 nan 0.000 0.496 74 V N -1.452 118.362 119.914 -0.167 0.000 3.158 74 V HA 0.770 4.893 4.120 0.004 0.000 0.315 74 V C -0.521 175.471 176.094 -0.169 0.000 1.148 74 V CA -0.901 61.309 62.300 -0.149 0.000 1.042 74 V CB 2.077 33.811 31.823 -0.148 0.000 1.101 74 V HN 0.808 nan 8.190 nan 0.000 0.448 75 N N 0.248 118.829 118.700 -0.199 0.000 2.752 75 N HA 0.539 5.282 4.740 0.004 0.000 0.260 75 N C 0.522 175.796 175.510 -0.393 0.000 1.562 75 N CA 0.225 53.143 53.050 -0.220 0.000 0.788 75 N CB 1.083 39.459 38.487 -0.185 0.000 1.192 75 N HN 1.014 nan 8.380 nan 0.000 0.503 76 A N 0.267 122.935 122.820 -0.254 0.000 2.019 76 A HA -0.074 4.249 4.320 0.004 0.000 0.219 76 A C 1.544 179.188 177.584 0.099 0.000 1.164 76 A CA 1.086 53.040 52.037 -0.138 0.000 0.644 76 A CB -0.304 18.580 19.000 -0.194 0.000 0.805 76 A HN 0.635 nan 8.150 nan 0.000 0.449 77 c N -1.281 117.436 118.600 0.195 0.000 2.693 77 c HA 0.320 4.893 4.570 0.004 0.000 0.286 77 c C 0.354 174.582 174.090 0.231 0.000 1.277 77 c CA -0.399 56.089 56.329 0.265 0.000 1.705 77 c CB -2.219 40.439 42.510 0.246 0.000 1.879 77 c HN 0.771 nan 8.230 nan 0.000 0.607 78 H N -0.101 119.029 119.070 0.099 0.000 2.506 78 H HA -0.155 4.404 4.556 0.004 0.000 0.323 78 H C -0.403 174.953 175.328 0.047 0.000 1.076 78 H CA 0.691 56.774 56.048 0.058 0.000 1.108 78 H CB -1.625 28.165 29.762 0.046 0.000 1.569 78 H HN 0.509 nan 8.280 nan 0.000 0.399 79 L N -0.429 120.843 121.223 0.081 0.000 2.393 79 L HA 0.437 4.779 4.340 0.004 0.000 0.260 79 L C 0.395 177.270 176.870 0.008 0.000 1.002 79 L CA -1.010 53.863 54.840 0.055 0.000 0.818 79 L CB 2.207 44.304 42.059 0.063 0.000 1.369 79 L HN 0.258 nan 8.230 nan 0.000 0.412 80 S N -0.236 115.457 115.700 -0.011 0.000 2.576 80 S HA 0.063 4.536 4.470 0.004 0.000 0.276 80 S C 1.060 175.595 174.600 -0.108 0.000 1.339 80 S CA -0.614 57.554 58.200 -0.054 0.000 1.039 80 S CB 0.958 64.131 63.200 -0.045 0.000 0.902 80 S HN 0.723 nan 8.310 nan 0.000 0.516 81 c N 3.343 121.809 118.600 -0.223 0.000 2.432 81 c HA 0.003 4.575 4.570 0.004 0.000 0.282 81 c C 3.019 176.852 174.090 -0.428 0.000 1.388 81 c CA 0.931 56.981 56.329 -0.465 0.000 1.777 81 c CB -1.744 40.166 42.510 -1.000 0.000 1.882 81 c HN 0.998 nan 8.230 nan 0.000 0.520 82 S N 0.956 116.505 115.700 -0.252 0.000 2.400 82 S HA -0.134 4.338 4.470 0.004 0.000 0.232 82 S C 1.978 176.545 174.600 -0.055 0.000 1.025 82 S CA 1.410 59.539 58.200 -0.118 0.000 0.993 82 S CB -0.214 62.947 63.200 -0.064 0.000 0.808 82 S HN 0.653 nan 8.310 nan 0.000 0.478 83 A N 0.725 123.515 122.820 -0.049 0.000 2.121 83 A HA 0.158 4.480 4.320 0.004 0.000 0.218 83 A C 1.811 179.404 177.584 0.016 0.000 1.154 83 A CA 0.856 52.889 52.037 -0.007 0.000 0.679 83 A CB -0.456 18.546 19.000 0.003 0.000 0.795 83 A HN 0.602 nan 8.150 nan 0.000 0.458 84 L N -1.061 120.170 121.223 0.014 0.000 2.592 84 L HA 0.185 4.528 4.340 0.004 0.000 0.227 84 L C 0.866 177.795 176.870 0.098 0.000 1.127 84 L CA 0.088 54.971 54.840 0.072 0.000 0.884 84 L CB -0.016 42.114 42.059 0.118 0.000 1.065 84 L HN 0.302 nan 8.230 nan 0.000 0.457 85 L N -0.978 120.289 121.223 0.074 0.000 2.857 85 L HA 0.225 4.567 4.340 0.004 0.000 0.249 85 L C 0.510 177.413 176.870 0.054 0.000 1.172 85 L CA -0.107 54.786 54.840 0.089 0.000 0.980 85 L CB 0.220 42.344 42.059 0.108 0.000 1.299 85 L HN 0.233 nan 8.230 nan 0.000 0.535 86 Q N 0.105 119.931 119.800 0.043 0.000 2.306 86 Q HA 0.054 4.397 4.340 0.004 0.000 0.241 86 Q C 0.120 176.140 176.000 0.033 0.000 0.948 86 Q CA -0.471 55.349 55.803 0.029 0.000 0.886 86 Q CB 1.533 30.286 28.738 0.025 0.000 1.227 86 Q HN 0.030 nan 8.270 nan 0.000 0.457 87 D N 0.392 120.798 120.400 0.010 0.000 2.144 87 D HA -0.110 4.533 4.640 0.004 0.000 0.200 87 D C 0.242 176.565 176.300 0.038 0.000 0.978 87 D CA 0.961 54.953 54.000 -0.013 0.000 0.833 87 D CB 0.097 40.856 40.800 -0.069 0.000 0.961 87 D HN 0.377 nan 8.370 nan 0.000 0.470 88 N N 1.163 119.885 118.700 0.036 0.000 2.430 88 N HA 0.016 4.758 4.740 0.004 0.000 0.265 88 N C 0.782 176.331 175.510 0.064 0.000 1.100 88 N CA -0.075 53.010 53.050 0.057 0.000 0.961 88 N CB 0.868 39.371 38.487 0.027 0.000 1.075 88 N HN 0.128 nan 8.380 nan 0.000 0.478 89 I N 1.450 122.068 120.570 0.079 0.000 3.861 89 I HA 0.226 4.398 4.170 0.004 0.000 0.329 89 I C 1.465 177.584 176.117 0.002 0.000 1.321 89 I CA -0.331 60.984 61.300 0.026 0.000 1.126 89 I CB 0.091 38.066 38.000 -0.043 0.000 1.018 89 I HN 0.346 nan 8.210 nan 0.000 0.407 90 A N 1.721 124.542 122.820 0.001 0.000 1.940 90 A HA -0.202 4.120 4.320 0.004 0.000 0.219 90 A C 1.920 179.495 177.584 -0.015 0.000 1.176 90 A CA 2.145 54.170 52.037 -0.019 0.000 0.631 90 A CB -0.502 18.488 19.000 -0.015 0.000 0.814 90 A HN 0.515 nan 8.150 nan 0.000 0.446 91 D N -0.181 120.224 120.400 0.007 0.000 2.149 91 D HA 0.030 4.673 4.640 0.004 0.000 0.201 91 D C 2.286 178.609 176.300 0.039 0.000 0.972 91 D CA 1.277 55.288 54.000 0.019 0.000 0.835 91 D CB -0.396 40.419 40.800 0.026 0.000 0.966 91 D HN 0.417 nan 8.370 nan 0.000 0.476 92 A N 0.957 123.815 122.820 0.064 0.000 1.883 92 A HA -0.164 4.158 4.320 0.004 0.000 0.217 92 A C 2.557 180.225 177.584 0.140 0.000 1.186 92 A CA 1.396 53.517 52.037 0.141 0.000 0.624 92 A CB -0.881 18.203 19.000 0.140 0.000 0.822 92 A HN 0.134 nan 8.150 nan 0.000 0.444 93 V N -0.085 119.868 119.914 0.066 0.000 2.332 93 V HA -0.285 3.838 4.120 0.004 0.000 0.248 93 V C 3.050 179.021 176.094 -0.205 0.000 1.055 93 V CA 2.044 64.278 62.300 -0.111 0.000 1.038 93 V CB -1.302 30.426 31.823 -0.158 0.000 0.651 93 V HN 0.638 nan 8.190 nan 0.000 0.450 94 A N -1.343 121.407 122.820 -0.116 0.000 1.933 94 A HA -0.290 4.032 4.320 0.004 0.000 0.218 94 A C 2.397 179.934 177.584 -0.078 0.000 1.175 94 A CA 2.135 54.107 52.037 -0.108 0.000 0.628 94 A CB -1.078 17.897 19.000 -0.042 0.000 0.814 94 A HN 0.613 nan 8.150 nan 0.000 0.444 95 c N -1.037 117.546 118.600 -0.028 0.000 2.475 95 c HA 0.256 4.829 4.570 0.004 0.000 0.279 95 c C 3.161 177.195 174.090 -0.094 0.000 1.322 95 c CA 0.866 57.194 56.329 -0.003 0.000 1.734 95 c CB -1.234 41.319 42.510 0.073 0.000 2.005 95 c HN 0.674 nan 8.230 nan 0.000 0.495 96 A N 0.242 122.994 122.820 -0.113 0.000 1.972 96 A HA -0.186 4.136 4.320 0.004 0.000 0.219 96 A C 2.194 179.719 177.584 -0.098 0.000 1.169 96 A CA 1.796 53.746 52.037 -0.146 0.000 0.635 96 A CB -0.510 18.078 19.000 -0.687 0.000 0.810 96 A HN 0.759 nan 8.150 nan 0.000 0.446 97 K N -1.027 119.223 120.400 -0.250 0.000 2.062 97 K HA -0.110 4.213 4.320 0.004 0.000 0.205 97 K C 2.317 178.949 176.600 0.053 0.000 1.051 97 K CA 1.247 57.400 56.287 -0.223 0.000 0.941 97 K CB -0.113 31.948 32.500 -0.731 0.000 0.719 97 K HN 0.339 nan 8.250 nan 0.000 0.440 98 R N 1.465 121.958 120.500 -0.012 0.000 2.083 98 R HA -0.122 4.221 4.340 0.004 0.000 0.237 98 R C 1.823 178.106 176.300 -0.028 0.000 1.137 98 R CA 1.578 57.714 56.100 0.060 0.000 0.951 98 R CB -0.918 29.450 30.300 0.112 0.000 0.851 98 R HN -0.033 nan 8.270 nan 0.000 0.434 99 V N 0.791 120.494 119.914 -0.351 0.000 2.255 99 V HA -0.252 3.870 4.120 0.004 0.000 0.247 99 V C 2.319 178.262 176.094 -0.251 0.000 1.051 99 V CA 1.971 63.836 62.300 -0.726 0.000 1.018 99 V CB -0.838 30.300 31.823 -1.142 0.000 0.641 99 V HN 0.481 nan 8.190 nan 0.000 0.445 100 V N -1.434 118.460 119.914 -0.033 0.000 3.305 100 V HA -0.025 4.098 4.120 0.004 0.000 0.269 100 V C 2.228 178.359 176.094 0.061 0.000 1.157 100 V CA 1.527 63.849 62.300 0.038 0.000 1.157 100 V CB -0.995 30.911 31.823 0.138 0.000 0.772 100 V HN 0.400 nan 8.190 nan 0.000 0.498 101 R N 0.233 120.797 120.500 0.106 0.000 2.189 101 R HA 0.009 4.351 4.340 0.004 0.000 0.218 101 R C 0.530 176.860 176.300 0.051 0.000 1.074 101 R CA 0.761 56.914 56.100 0.088 0.000 0.991 101 R CB -0.077 30.303 30.300 0.134 0.000 0.883 101 R HN 0.573 nan 8.270 nan 0.000 0.457 102 D N -0.068 120.368 120.400 0.059 0.000 2.361 102 D HA -0.009 4.633 4.640 0.004 0.000 0.239 102 D C -1.301 175.001 176.300 0.004 0.000 1.200 102 D CA -1.528 52.504 54.000 0.053 0.000 0.915 102 D CB 0.431 41.291 40.800 0.101 0.000 1.170 102 D HN -0.023 nan 8.370 nan 0.000 0.444 103 P HA -0.230 nan 4.420 nan 0.000 0.216 103 P C 1.079 178.358 177.300 -0.034 0.000 1.154 103 P CA 1.505 64.593 63.100 -0.019 0.000 0.865 103 P CB 0.339 32.030 31.700 -0.015 0.000 0.789 104 Q N -0.670 119.106 119.800 -0.040 0.000 2.170 104 Q HA 0.024 4.366 4.340 0.004 0.000 0.203 104 Q C 1.406 177.352 176.000 -0.090 0.000 0.976 104 Q CA 1.010 56.781 55.803 -0.053 0.000 0.858 104 Q CB -0.459 28.244 28.738 -0.058 0.000 0.907 104 Q HN 0.321 nan 8.270 nan 0.000 0.433 105 G N 0.931 109.670 108.800 -0.102 0.000 2.552 105 G HA2 -0.375 3.588 3.960 0.004 0.000 0.265 105 G HA3 -0.375 3.588 3.960 0.004 0.000 0.265 105 G C 0.468 175.241 174.900 -0.211 0.000 1.234 105 G CA 0.048 45.060 45.100 -0.147 0.000 0.944 105 G HN 0.417 nan 8.290 nan 0.000 0.568 106 I N 1.254 121.599 120.570 -0.375 0.000 2.657 106 I HA -0.094 4.079 4.170 0.004 0.000 0.261 106 I C 2.650 178.530 176.117 -0.396 0.000 1.212 106 I CA 1.839 62.816 61.300 -0.538 0.000 1.453 106 I CB -0.172 37.061 38.000 -1.278 0.000 1.092 106 I HN 0.494 nan 8.210 nan 0.000 0.452 107 R N 0.418 120.757 120.500 -0.269 0.000 2.316 107 R HA 0.000 4.343 4.340 0.004 0.000 0.202 107 R C 2.241 178.575 176.300 0.056 0.000 1.029 107 R CA 0.731 56.849 56.100 0.030 0.000 1.018 107 R CB -0.300 30.044 30.300 0.073 0.000 0.888 107 R HN 0.414 nan 8.270 nan 0.000 0.471 108 A N 0.872 123.645 122.820 -0.077 0.000 2.032 108 A HA -0.146 4.177 4.320 0.004 0.000 0.221 108 A C 0.377 177.872 177.584 -0.148 0.000 1.165 108 A CA 0.730 52.645 52.037 -0.203 0.000 0.645 108 A CB -0.241 18.468 19.000 -0.485 0.000 0.807 108 A HN 0.309 nan 8.150 nan 0.000 0.453 109 W N 0.016 121.332 121.300 0.028 0.000 2.342 109 W HA 0.375 5.037 4.660 0.004 0.000 0.310 109 W C 0.671 177.291 176.519 0.169 0.000 1.128 109 W CA -0.759 56.653 57.345 0.112 0.000 1.322 109 W CB 1.049 30.592 29.460 0.138 0.000 1.251 109 W HN -0.017 nan 8.180 nan 0.000 0.439 110 V N 3.830 123.925 119.914 0.302 0.000 2.427 110 V HA -0.304 3.819 4.120 0.004 0.000 0.248 110 V C 2.301 178.512 176.094 0.196 0.000 1.051 110 V CA 2.454 64.880 62.300 0.210 0.000 1.048 110 V CB -0.939 30.963 31.823 0.131 0.000 0.666 110 V HN 0.718 nan 8.190 nan 0.000 0.456 111 A N -1.043 121.912 122.820 0.225 0.000 2.019 111 A HA -0.279 4.044 4.320 0.004 0.000 0.219 111 A C 1.926 179.572 177.584 0.104 0.000 1.164 111 A CA 1.786 53.903 52.037 0.133 0.000 0.644 111 A CB -0.850 18.255 19.000 0.176 0.000 0.805 111 A HN 0.751 nan 8.150 nan 0.000 0.449 112 W N 0.730 122.081 121.300 0.084 0.000 2.358 112 W HA -0.171 4.492 4.660 0.005 0.000 0.303 112 W C 2.241 178.757 176.519 -0.005 0.000 1.208 112 W CA 1.905 59.270 57.345 0.034 0.000 1.274 112 W CB -0.102 29.400 29.460 0.069 0.000 1.138 112 W HN 0.271 nan 8.180 nan 0.000 0.515 113 R N 0.195 120.770 120.500 0.125 0.000 2.073 113 R HA -0.175 4.167 4.340 0.004 0.000 0.234 113 R C 2.012 178.200 176.300 -0.187 0.000 1.134 113 R CA 1.943 58.026 56.100 -0.028 0.000 0.952 113 R CB -0.813 29.555 30.300 0.114 0.000 0.850 113 R HN 0.189 nan 8.270 nan 0.000 0.433 114 N N 0.714 119.329 118.700 -0.142 0.000 2.084 114 N HA -0.152 4.590 4.740 0.004 0.000 0.190 114 N C 1.261 176.580 175.510 -0.319 0.000 1.030 114 N CA 1.419 54.350 53.050 -0.197 0.000 0.849 114 N CB -0.156 38.230 38.487 -0.169 0.000 1.012 114 N HN 0.319 nan 8.380 nan 0.000 0.423 115 R N -0.792 119.455 120.500 -0.421 0.000 2.437 115 R HA 0.381 4.723 4.340 0.004 0.000 0.257 115 R C 0.532 176.576 176.300 -0.427 0.000 0.927 115 R CA 0.071 55.850 56.100 -0.534 0.000 1.078 115 R CB -0.219 29.439 30.300 -1.070 0.000 1.161 115 R HN 0.231 nan 8.270 nan 0.000 0.529 116 c N -0.277 117.957 118.600 -0.611 0.000 3.484 116 c HA 0.170 4.743 4.570 0.004 0.000 0.543 116 c C 1.003 174.589 174.090 -0.841 0.000 1.395 116 c CA -0.296 55.614 56.329 -0.698 0.000 2.412 116 c CB 0.248 42.169 42.510 -0.981 0.000 3.532 116 c HN 0.446 nan 8.230 nan 0.000 0.584 117 Q N 2.122 121.224 119.800 -1.163 0.000 2.274 117 Q HA 0.086 4.429 4.340 0.004 0.000 0.280 117 Q C -0.070 175.716 176.000 -0.357 0.000 1.047 117 Q CA 0.904 56.203 55.803 -0.839 0.000 0.907 117 Q CB -0.133 28.231 28.738 -0.623 0.000 1.171 117 Q HN 0.598 nan 8.270 nan 0.000 0.381 118 N N 1.785 120.367 118.700 -0.196 0.000 2.725 118 N HA -0.222 4.521 4.740 0.004 0.000 0.249 118 N C -1.209 174.245 175.510 -0.093 0.000 1.103 118 N CA 0.692 53.683 53.050 -0.099 0.000 0.707 118 N CB -0.314 38.127 38.487 -0.077 0.000 1.043 118 N HN 0.516 nan 8.380 nan 0.000 0.553 119 R N 0.186 120.624 120.500 -0.103 0.000 2.828 119 R HA 0.316 4.659 4.340 0.004 0.000 0.264 119 R C -0.554 175.748 176.300 0.003 0.000 1.022 119 R CA -0.769 55.297 56.100 -0.057 0.000 1.021 119 R CB 0.768 31.023 30.300 -0.074 0.000 1.163 119 R HN 0.030 nan 8.270 nan 0.000 0.494 120 D N 1.981 122.397 120.400 0.025 0.000 2.365 120 D HA 0.091 4.733 4.640 0.004 0.000 0.237 120 D C 0.713 177.071 176.300 0.098 0.000 1.190 120 D CA -0.159 53.869 54.000 0.046 0.000 0.867 120 D CB 0.943 41.757 40.800 0.024 0.000 1.050 120 D HN 0.343 nan 8.370 nan 0.000 0.491 121 V N 1.875 121.879 119.914 0.150 0.000 3.483 121 V HA 0.247 4.369 4.120 0.004 0.000 0.301 121 V C 1.959 178.215 176.094 0.269 0.000 1.389 121 V CA -0.209 62.278 62.300 0.312 0.000 1.101 121 V CB -0.275 31.758 31.823 0.350 0.000 0.971 121 V HN 0.275 nan 8.190 nan 0.000 0.434 122 R N 2.028 122.607 120.500 0.132 0.000 2.103 122 R HA -0.241 4.102 4.340 0.004 0.000 0.242 122 R C 2.479 178.819 176.300 0.068 0.000 1.142 122 R CA 2.492 58.649 56.100 0.095 0.000 0.960 122 R CB -0.503 29.828 30.300 0.053 0.000 0.858 122 R HN 0.874 nan 8.270 nan 0.000 0.439 123 Q N -0.226 119.567 119.800 -0.013 0.000 2.217 123 Q HA -0.267 4.076 4.340 0.004 0.000 0.209 123 Q C 1.380 177.309 176.000 -0.118 0.000 0.988 123 Q CA 1.927 57.663 55.803 -0.112 0.000 0.878 123 Q CB -0.636 27.961 28.738 -0.234 0.000 0.909 123 Q HN 0.455 nan 8.270 nan 0.000 0.424 124 Y N 1.228 121.572 120.300 0.073 0.000 2.274 124 Y HA -0.103 4.449 4.550 0.003 0.000 0.290 124 Y C 2.279 178.215 175.900 0.060 0.000 1.145 124 Y CA 1.404 59.556 58.100 0.086 0.000 1.203 124 Y CB 0.234 38.766 38.460 0.120 0.000 0.984 124 Y HN 0.259 nan 8.280 nan 0.000 0.533 125 V N -3.559 116.466 119.914 0.185 0.000 3.380 125 V HA 0.253 4.376 4.120 0.004 0.000 0.307 125 V C 0.118 176.254 176.094 0.069 0.000 1.434 125 V CA -0.433 61.936 62.300 0.116 0.000 1.075 125 V CB -0.105 31.788 31.823 0.116 0.000 0.954 125 V HN -0.060 nan 8.190 nan 0.000 0.444 126 Q N 1.976 121.808 119.800 0.054 0.000 2.289 126 Q HA 0.446 4.788 4.340 0.004 0.000 0.273 126 Q C 1.360 177.374 176.000 0.023 0.000 1.029 126 Q CA 1.239 57.060 55.803 0.031 0.000 0.896 126 Q CB 0.773 29.521 28.738 0.016 0.000 1.182 126 Q HN 0.975 nan 8.270 nan 0.000 0.385 127 G N 1.868 110.680 108.800 0.021 0.000 2.176 127 G HA2 -0.298 3.664 3.960 0.004 0.000 0.253 127 G HA3 -0.298 3.664 3.960 0.004 0.000 0.253 127 G C 0.720 175.630 174.900 0.016 0.000 0.979 127 G CA 0.144 45.253 45.100 0.015 0.000 0.641 127 G HN 0.653 nan 8.290 nan 0.000 0.530 128 c N 0.748 119.360 118.600 0.021 0.000 2.618 128 c HA 0.549 5.121 4.570 0.004 0.000 0.264 128 c C 2.285 176.384 174.090 0.014 0.000 1.334 128 c CA 0.588 56.927 56.329 0.017 0.000 1.731 128 c CB -0.909 41.612 42.510 0.019 0.000 1.852 128 c HN 2.088 nan 8.230 nan 0.000 0.566 129 G N 1.289 110.100 108.800 0.017 0.000 2.198 129 G HA2 -0.145 3.818 3.960 0.004 0.000 0.257 129 G HA3 -0.145 3.818 3.960 0.004 0.000 0.257 129 G C -0.007 174.904 174.900 0.017 0.000 1.042 129 G CA 0.628 45.737 45.100 0.015 0.000 0.791 129 G HN 0.989 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556