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 1gbo_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWG 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 0.000 176.599 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 2 V N 5.562 125.464 119.914 -0.020 0.000 2.294 2 V HA 0.392 4.515 4.120 0.005 0.000 0.272 2 V C -0.248 175.898 176.094 0.085 0.000 1.027 2 V CA -0.557 61.794 62.300 0.085 0.000 0.823 2 V CB 0.153 32.012 31.823 0.059 0.000 1.030 2 V HN 0.578 nan 8.190 nan 0.000 0.457 3 F N 2.462 122.428 119.950 0.027 0.000 2.496 3 F HA 0.215 4.745 4.527 0.004 0.000 0.344 3 F C 1.269 177.066 175.800 -0.004 0.000 1.155 3 F CA 0.184 58.167 58.000 -0.029 0.000 1.302 3 F CB 0.625 39.550 39.000 -0.124 0.000 1.159 3 F HN 0.436 nan 8.300 nan 0.000 0.595 4 E N 1.662 121.951 120.200 0.147 0.000 2.283 4 E HA 0.165 4.518 4.350 0.005 0.000 0.271 4 E C 0.900 177.481 176.600 -0.032 0.000 1.031 4 E CA -0.642 55.809 56.400 0.084 0.000 0.868 4 E CB 1.366 31.091 29.700 0.042 0.000 1.094 4 E HN 0.572 nan 8.360 nan 0.000 0.401 5 R N 1.364 121.831 120.500 -0.054 0.000 2.154 5 R HA -0.236 4.108 4.340 0.005 0.000 0.236 5 R C 1.918 178.121 176.300 -0.162 0.000 1.121 5 R CA 2.513 58.495 56.100 -0.198 0.000 0.915 5 R CB -0.558 29.768 30.300 0.042 0.000 0.856 5 R HN 0.661 nan 8.270 nan 0.000 0.431 6 c N 0.630 119.199 118.600 -0.051 0.000 2.422 6 c HA -0.039 4.534 4.570 0.005 0.000 0.279 6 c C 2.574 176.650 174.090 -0.023 0.000 1.305 6 c CA 0.649 56.960 56.329 -0.029 0.000 1.757 6 c CB -0.939 41.569 42.510 -0.003 0.000 1.962 6 c HN 0.647 nan 8.230 nan 0.000 0.499 7 E N 0.643 120.844 120.200 0.001 0.000 2.077 7 E HA -0.235 4.118 4.350 0.005 0.000 0.193 7 E C 2.064 178.714 176.600 0.083 0.000 0.989 7 E CA 1.181 57.617 56.400 0.060 0.000 0.800 7 E CB -0.184 29.574 29.700 0.096 0.000 0.746 7 E HN 0.539 nan 8.360 nan 0.000 0.452 8 L N 0.921 122.137 121.223 -0.011 0.000 2.056 8 L HA -0.049 4.294 4.340 0.005 0.000 0.207 8 L C 2.318 179.051 176.870 -0.228 0.000 1.078 8 L CA 2.113 56.784 54.840 -0.282 0.000 0.749 8 L CB -0.795 40.877 42.059 -0.646 0.000 0.901 8 L HN 0.136 nan 8.230 nan 0.000 0.433 9 A N -0.113 122.612 122.820 -0.157 0.000 1.892 9 A HA -0.276 4.047 4.320 0.005 0.000 0.218 9 A C 2.442 179.997 177.584 -0.049 0.000 1.188 9 A CA 2.192 54.183 52.037 -0.078 0.000 0.631 9 A CB -0.635 18.348 19.000 -0.028 0.000 0.822 9 A HN 0.531 nan 8.150 nan 0.000 0.447 10 R N -1.224 119.256 120.500 -0.032 0.000 2.092 10 R HA -0.074 4.269 4.340 0.005 0.000 0.231 10 R C 2.282 178.569 176.300 -0.022 0.000 1.119 10 R CA 1.692 57.784 56.100 -0.014 0.000 0.970 10 R CB -0.702 29.599 30.300 0.002 0.000 0.864 10 R HN 0.569 nan 8.270 nan 0.000 0.440 11 T N 1.690 116.227 114.554 -0.029 0.000 2.746 11 T HA -0.086 4.267 4.350 0.005 0.000 0.267 11 T C 1.905 176.552 174.700 -0.089 0.000 1.039 11 T CA 1.043 63.125 62.100 -0.030 0.000 1.142 11 T CB -0.124 68.749 68.868 0.007 0.000 0.866 11 T HN 0.126 nan 8.240 nan 0.000 0.444 12 L N 0.535 121.677 121.223 -0.136 0.000 2.056 12 L HA -0.050 4.293 4.340 0.005 0.000 0.207 12 L C 2.723 179.526 176.870 -0.112 0.000 1.078 12 L CA 1.293 56.038 54.840 -0.159 0.000 0.749 12 L CB -0.459 41.502 42.059 -0.163 0.000 0.901 12 L HN 0.194 nan 8.230 nan 0.000 0.433 13 K N 0.462 120.828 120.400 -0.057 0.000 2.026 13 K HA -0.230 4.093 4.320 0.005 0.000 0.208 13 K C 2.325 178.910 176.600 -0.024 0.000 1.048 13 K CA 1.427 57.701 56.287 -0.021 0.000 0.929 13 K CB -0.007 32.495 32.500 0.003 0.000 0.713 13 K HN 0.042 nan 8.250 nan 0.000 0.439 14 R N 0.321 120.804 120.500 -0.028 0.000 2.120 14 R HA -0.032 4.311 4.340 0.005 0.000 0.234 14 R C 1.713 177.993 176.300 -0.034 0.000 1.123 14 R CA 1.061 57.148 56.100 -0.021 0.000 0.975 14 R CB -0.028 30.263 30.300 -0.014 0.000 0.866 14 R HN 0.210 nan 8.270 nan 0.000 0.446 15 L N -0.620 120.566 121.223 -0.063 0.000 2.612 15 L HA 0.224 4.567 4.340 0.005 0.000 0.230 15 L C 0.881 177.688 176.870 -0.105 0.000 1.140 15 L CA 0.392 55.180 54.840 -0.087 0.000 0.896 15 L CB 0.540 42.527 42.059 -0.120 0.000 1.065 15 L HN 0.487 nan 8.230 nan 0.000 0.447 16 G N -0.680 108.080 108.800 -0.066 0.000 2.137 16 G HA2 -0.279 3.684 3.960 0.005 0.000 0.237 16 G HA3 -0.279 3.684 3.960 0.005 0.000 0.237 16 G C 0.808 175.690 174.900 -0.029 0.000 1.002 16 G CA 0.211 45.296 45.100 -0.026 0.000 0.702 16 G HN 0.137 nan 8.290 nan 0.000 0.515 17 M N 0.166 119.701 119.600 -0.108 0.000 2.447 17 M HA 0.128 4.611 4.480 0.005 0.000 0.264 17 M C 0.874 177.282 176.300 0.181 0.000 1.095 17 M CA 0.291 55.498 55.300 -0.154 0.000 1.125 17 M CB -0.503 31.753 32.600 -0.574 0.000 1.389 17 M HN 0.235 nan 8.290 nan 0.000 0.459 18 D N 1.281 121.770 120.400 0.148 0.000 2.349 18 D HA 0.270 4.913 4.640 0.005 0.000 0.266 18 D C 1.161 177.573 176.300 0.186 0.000 1.293 18 D CA 1.154 55.266 54.000 0.186 0.000 0.926 18 D CB 0.061 40.927 40.800 0.110 0.000 1.090 18 D HN 0.583 nan 8.370 nan 0.000 0.502 19 G N 3.698 112.627 108.800 0.216 0.000 2.159 19 G HA2 -0.336 3.627 3.960 0.005 0.000 0.256 19 G HA3 -0.336 3.627 3.960 0.005 0.000 0.256 19 G C 0.289 175.279 174.900 0.150 0.000 0.977 19 G CA 0.164 45.347 45.100 0.138 0.000 0.652 19 G HN 0.597 nan 8.290 nan 0.000 0.531 20 Y N 2.403 122.808 120.300 0.175 0.000 2.650 20 Y HA 0.346 4.899 4.550 0.005 0.000 0.331 20 Y C 1.519 177.493 175.900 0.123 0.000 1.165 20 Y CA 0.430 58.619 58.100 0.148 0.000 1.473 20 Y CB 0.354 38.922 38.460 0.180 0.000 1.224 20 Y HN 0.353 nan 8.280 nan 0.000 0.533 21 R N 4.078 124.293 120.500 -0.475 0.000 3.516 21 R HA -0.215 4.128 4.340 0.005 0.000 0.271 21 R C 1.020 177.239 176.300 -0.134 0.000 1.098 21 R CA 0.987 56.906 56.100 -0.303 0.000 0.732 21 R CB -2.258 27.892 30.300 -0.250 0.000 1.152 21 R HN 1.437 nan 8.270 nan 0.000 0.455 22 G N -0.541 108.205 108.800 -0.089 0.000 2.162 22 G HA2 -0.330 3.633 3.960 0.005 0.000 0.260 22 G HA3 -0.330 3.633 3.960 0.005 0.000 0.260 22 G C 0.272 175.128 174.900 -0.072 0.000 0.976 22 G CA 0.373 45.435 45.100 -0.063 0.000 0.655 22 G HN 0.429 nan 8.290 nan 0.000 0.533 23 I N 2.586 123.115 120.570 -0.068 0.000 2.304 23 I HA 0.374 4.547 4.170 0.005 0.000 0.291 23 I C 1.239 177.315 176.117 -0.068 0.000 1.018 23 I CA -0.169 61.006 61.300 -0.208 0.000 1.260 23 I CB 1.355 39.013 38.000 -0.570 0.000 1.390 23 I HN 0.330 nan 8.210 nan 0.000 0.475 24 S N 5.613 121.275 115.700 -0.063 0.000 2.576 24 S HA 0.059 4.532 4.470 0.005 0.000 0.272 24 S C 0.974 175.643 174.600 0.115 0.000 1.352 24 S CA -0.619 57.610 58.200 0.048 0.000 1.021 24 S CB 1.102 64.332 63.200 0.051 0.000 0.887 24 S HN 0.608 nan 8.310 nan 0.000 0.542 25 L N 2.275 123.622 121.223 0.207 0.000 2.083 25 L HA 0.054 4.398 4.340 0.005 0.000 0.209 25 L C 2.627 179.630 176.870 0.222 0.000 1.083 25 L CA 2.322 57.333 54.840 0.284 0.000 0.752 25 L CB -1.626 40.539 42.059 0.178 0.000 0.899 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.646 122.272 122.820 0.164 0.000 1.978 26 A HA -0.226 4.097 4.320 0.005 0.000 0.220 26 A C 2.127 179.793 177.584 0.137 0.000 1.170 26 A CA 1.869 54.015 52.037 0.183 0.000 0.636 26 A CB -0.730 18.388 19.000 0.197 0.000 0.810 26 A HN 0.628 nan 8.150 nan 0.000 0.448 27 N N -1.092 117.659 118.700 0.085 0.000 2.142 27 N HA -0.161 4.582 4.740 0.005 0.000 0.186 27 N C 1.636 177.142 175.510 -0.008 0.000 1.023 27 N CA 1.399 54.491 53.050 0.068 0.000 0.852 27 N CB -0.369 38.094 38.487 -0.041 0.000 0.998 27 N HN 0.788 nan 8.380 nan 0.000 0.424 28 W N 1.176 122.464 121.300 -0.021 0.000 2.388 28 W HA 0.017 4.679 4.660 0.004 0.000 0.294 28 W C 2.406 178.917 176.519 -0.014 0.000 1.212 28 W CA 0.089 57.383 57.345 -0.085 0.000 1.271 28 W CB -0.134 29.271 29.460 -0.093 0.000 1.126 28 W HN -0.007 nan 8.180 nan 0.000 0.535 29 M N -0.736 118.986 119.600 0.203 0.000 2.117 29 M HA -0.195 4.288 4.480 0.005 0.000 0.262 29 M C 2.201 178.415 176.300 -0.144 0.000 1.065 29 M CA 1.240 56.589 55.300 0.082 0.000 1.114 29 M CB -1.930 30.730 32.600 0.102 0.000 1.361 29 M HN 0.210 nan 8.290 nan 0.000 0.408 30 c N 0.541 118.893 118.600 -0.413 0.000 2.440 30 c HA -0.128 4.445 4.570 0.005 0.000 0.278 30 c C 2.795 176.829 174.090 -0.094 0.000 1.295 30 c CA 0.677 56.589 56.329 -0.694 0.000 1.738 30 c CB -1.225 41.005 42.510 -0.467 0.000 1.987 30 c HN 0.519 nan 8.230 nan 0.000 0.492 31 L N 2.139 123.406 121.223 0.072 0.000 2.005 31 L HA 0.096 4.439 4.340 0.005 0.000 0.207 31 L C 2.683 179.619 176.870 0.111 0.000 1.072 31 L CA 2.683 57.592 54.840 0.116 0.000 0.744 31 L CB -1.059 40.975 42.059 -0.042 0.000 0.895 31 L HN 0.318 nan 8.230 nan 0.000 0.433 32 A N -0.480 122.447 122.820 0.178 0.000 1.940 32 A HA -0.276 4.047 4.320 0.005 0.000 0.219 32 A C 2.347 179.927 177.584 -0.008 0.000 1.176 32 A CA 2.077 54.190 52.037 0.127 0.000 0.631 32 A CB -0.664 18.411 19.000 0.125 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.446 33 K N -0.973 119.353 120.400 -0.124 0.000 2.026 33 K HA -0.160 4.163 4.320 0.005 0.000 0.208 33 K C 1.606 177.883 176.600 -0.538 0.000 1.048 33 K CA 1.841 57.739 56.287 -0.649 0.000 0.929 33 K CB -0.536 31.564 32.500 -0.668 0.000 0.713 33 K HN 0.642 nan 8.250 nan 0.000 0.439 34 W N 0.959 122.187 121.300 -0.119 0.000 2.518 34 W HA 0.037 4.698 4.660 0.002 0.000 0.273 34 W C 2.048 178.555 176.519 -0.020 0.000 1.247 34 W CA 0.125 57.434 57.345 -0.059 0.000 1.288 34 W CB 0.278 29.719 29.460 -0.032 0.000 1.107 34 W HN 0.101 nan 8.180 nan 0.000 0.586 35 E N -0.390 119.918 120.200 0.179 0.000 2.076 35 E HA -0.106 4.247 4.350 0.005 0.000 0.190 35 E C 1.928 178.582 176.600 0.091 0.000 0.979 35 E CA 1.772 58.268 56.400 0.160 0.000 0.807 35 E CB -0.275 29.522 29.700 0.161 0.000 0.761 35 E HN 0.318 nan 8.360 nan 0.000 0.454 36 S N -2.580 113.124 115.700 0.007 0.000 2.733 36 S HA 0.309 4.782 4.470 0.005 0.000 0.270 36 S C 1.237 175.781 174.600 -0.093 0.000 1.062 36 S CA 0.471 58.660 58.200 -0.018 0.000 1.256 36 S CB 1.000 64.198 63.200 -0.004 0.000 1.187 36 S HN 0.229 nan 8.310 nan 0.000 0.666 37 G N 1.483 110.137 108.800 -0.244 0.000 2.198 37 G HA2 -0.308 3.655 3.960 0.005 0.000 0.257 37 G HA3 -0.308 3.655 3.960 0.005 0.000 0.257 37 G C 0.262 174.976 174.900 -0.310 0.000 1.042 37 G CA 0.018 44.869 45.100 -0.415 0.000 0.791 37 G HN 1.060 nan 8.290 nan 0.000 0.502 38 Y N -3.068 117.186 120.300 -0.078 0.000 4.032 38 Y HA -0.248 4.306 4.550 0.007 0.000 0.230 38 Y C 0.939 176.857 175.900 0.030 0.000 1.202 38 Y CA 0.364 58.427 58.100 -0.061 0.000 1.878 38 Y CB -1.725 36.737 38.460 0.004 0.000 1.586 38 Y HN 0.564 nan 8.280 nan 0.000 0.673 39 N N 1.327 120.089 118.700 0.103 0.000 2.469 39 N HA 0.190 4.933 4.740 0.005 0.000 0.253 39 N C 0.853 176.402 175.510 0.064 0.000 0.970 39 N CA 0.298 53.403 53.050 0.091 0.000 0.940 39 N CB 1.293 39.808 38.487 0.046 0.000 1.128 39 N HN 0.229 nan 8.380 nan 0.000 0.503 40 T N 1.013 115.626 114.554 0.098 0.000 3.035 40 T HA 0.017 4.370 4.350 0.005 0.000 0.268 40 T C 1.237 175.980 174.700 0.072 0.000 1.109 40 T CA 0.919 63.063 62.100 0.072 0.000 1.119 40 T CB 0.018 68.957 68.868 0.118 0.000 0.900 40 T HN 0.459 nan 8.240 nan 0.000 0.503 41 R N 0.927 121.467 120.500 0.067 0.000 2.334 41 R HA 0.503 4.846 4.340 0.005 0.000 0.216 41 R C 0.936 177.277 176.300 0.067 0.000 0.905 41 R CA 0.046 56.188 56.100 0.069 0.000 1.064 41 R CB 0.103 30.434 30.300 0.051 0.000 1.046 41 R HN 0.438 nan 8.270 nan 0.000 0.508 42 A N 1.844 124.699 122.820 0.059 0.000 2.540 42 A HA 0.155 4.479 4.320 0.005 0.000 0.239 42 A C 0.423 178.032 177.584 0.041 0.000 1.061 42 A CA 0.512 52.577 52.037 0.046 0.000 0.758 42 A CB 0.107 19.132 19.000 0.042 0.000 0.991 42 A HN 0.282 nan 8.150 nan 0.000 0.502 43 T N -0.241 114.317 114.554 0.006 0.000 2.916 43 T HA 0.609 4.963 4.350 0.005 0.000 0.305 43 T C -0.961 173.711 174.700 -0.047 0.000 1.119 43 T CA -0.850 61.205 62.100 -0.075 0.000 1.008 43 T CB 1.537 70.335 68.868 -0.117 0.000 1.129 43 T HN 0.767 nan 8.240 nan 0.000 0.480 44 N N 1.138 119.793 118.700 -0.075 0.000 2.533 44 N HA 0.325 5.069 4.740 0.005 0.000 0.289 44 N C -1.747 173.769 175.510 0.010 0.000 1.103 44 N CA -0.716 52.333 53.050 -0.002 0.000 0.877 44 N CB 1.309 39.809 38.487 0.022 0.000 1.419 44 N HN 0.815 nan 8.380 nan 0.000 0.517 45 Y N 3.117 123.376 120.300 -0.067 0.000 2.319 45 Y HA 0.397 4.949 4.550 0.004 0.000 0.328 45 Y C -0.445 175.445 175.900 -0.016 0.000 1.133 45 Y CA -0.317 57.752 58.100 -0.051 0.000 1.265 45 Y CB 0.715 39.154 38.460 -0.035 0.000 1.218 45 Y HN 0.480 nan 8.280 nan 0.000 0.508 46 N N 5.699 124.002 118.700 -0.661 0.000 2.699 46 N HA 0.211 4.954 4.740 0.005 0.000 0.232 46 N C 0.339 175.374 175.510 -0.793 0.000 1.027 46 N CA 0.239 52.992 53.050 -0.496 0.000 0.920 46 N CB 1.649 39.983 38.487 -0.256 0.000 1.148 46 N HN 0.880 nan 8.380 nan 0.000 0.509 47 A N 1.731 124.177 122.820 -0.624 0.000 2.024 47 A HA -0.074 4.249 4.320 0.005 0.000 0.220 47 A C 2.057 179.534 177.584 -0.180 0.000 1.164 47 A CA 1.851 53.676 52.037 -0.353 0.000 0.643 47 A CB -0.521 18.470 19.000 -0.014 0.000 0.806 47 A HN 0.589 nan 8.150 nan 0.000 0.451 48 G N 0.301 109.008 108.800 -0.157 0.000 2.422 48 G HA2 -0.194 3.769 3.960 0.005 0.000 0.218 48 G HA3 -0.194 3.769 3.960 0.005 0.000 0.218 48 G C 1.022 175.874 174.900 -0.080 0.000 1.146 48 G CA 1.422 46.471 45.100 -0.085 0.000 0.769 48 G HN 0.715 nan 8.290 nan 0.000 0.547 49 D N -1.882 118.446 120.400 -0.119 0.000 2.527 49 D HA 0.051 4.695 4.640 0.005 0.000 0.224 49 D C 0.747 176.992 176.300 -0.093 0.000 1.217 49 D CA -0.514 53.435 54.000 -0.085 0.000 0.819 49 D CB -0.218 40.543 40.800 -0.065 0.000 1.061 49 D HN 0.231 nan 8.370 nan 0.000 0.515 50 R N 0.231 120.643 120.500 -0.148 0.000 3.423 50 R HA -0.129 4.215 4.340 0.005 0.000 0.271 50 R C -0.354 175.944 176.300 -0.004 0.000 1.093 50 R CA 0.971 57.046 56.100 -0.042 0.000 0.730 50 R CB -2.710 27.633 30.300 0.071 0.000 1.190 50 R HN 0.518 nan 8.270 nan 0.000 0.437 51 S N -1.569 114.060 115.700 -0.118 0.000 2.677 51 S HA 0.799 5.272 4.470 0.005 0.000 0.304 51 S C -0.098 174.502 174.600 -0.001 0.000 1.108 51 S CA -0.667 57.524 58.200 -0.016 0.000 0.944 51 S CB 3.041 66.212 63.200 -0.048 0.000 1.127 51 S HN 0.090 nan 8.310 nan 0.000 0.511 52 T N 1.515 116.124 114.554 0.092 0.000 2.912 52 T HA 0.518 4.871 4.350 0.005 0.000 0.299 52 T C -1.812 172.851 174.700 -0.062 0.000 1.052 52 T CA -0.719 61.365 62.100 -0.028 0.000 0.996 52 T CB 1.458 70.234 68.868 -0.153 0.000 1.070 52 T HN 0.631 nan 8.240 nan 0.000 0.465 53 D N 1.591 121.918 120.400 -0.121 0.000 2.177 53 D HA 0.411 5.054 4.640 0.005 0.000 0.247 53 D C -0.900 175.318 176.300 -0.136 0.000 1.063 53 D CA 0.040 54.060 54.000 0.034 0.000 0.867 53 D CB 1.032 41.892 40.800 0.101 0.000 1.168 53 D HN 0.432 nan 8.370 nan 0.000 0.445 54 Y N 0.273 120.680 120.300 0.178 0.000 2.425 54 Y HA 0.504 5.058 4.550 0.007 0.000 0.344 54 Y C 1.127 177.111 175.900 0.141 0.000 0.969 54 Y CA -0.391 57.796 58.100 0.146 0.000 1.052 54 Y CB 2.190 40.732 38.460 0.136 0.000 1.215 54 Y HN 0.647 nan 8.280 nan 0.000 0.451 55 G N 1.961 110.908 108.800 0.244 0.000 2.632 55 G HA2 -0.300 3.663 3.960 0.005 0.000 0.224 55 G HA3 -0.300 3.663 3.960 0.005 0.000 0.224 55 G C 0.564 175.493 174.900 0.050 0.000 1.341 55 G CA -0.026 45.158 45.100 0.139 0.000 0.880 55 G HN 0.863 nan 8.290 nan 0.000 0.566 56 I N -0.419 120.092 120.570 -0.098 0.000 2.493 56 I HA 0.106 4.279 4.170 0.005 0.000 0.254 56 I C 2.066 177.988 176.117 -0.324 0.000 1.160 56 I CA 1.597 62.730 61.300 -0.278 0.000 1.445 56 I CB -0.148 37.557 38.000 -0.492 0.000 1.086 56 I HN 0.417 nan 8.210 nan 0.000 0.433 57 F N 0.254 120.234 119.950 0.049 0.000 2.695 57 F HA 0.175 4.706 4.527 0.006 0.000 0.303 57 F C 0.611 176.546 175.800 0.224 0.000 1.091 57 F CA -0.450 57.564 58.000 0.023 0.000 1.300 57 F CB 0.313 39.314 39.000 0.003 0.000 1.071 57 F HN -0.023 nan 8.300 nan 0.000 0.578 58 Q N 1.324 121.337 119.800 0.355 0.000 2.453 58 Q HA -0.197 4.146 4.340 0.005 0.000 0.330 58 Q C -0.366 175.918 176.000 0.474 0.000 1.417 58 Q CA 0.634 56.648 55.803 0.352 0.000 0.902 58 Q CB -1.908 27.007 28.738 0.295 0.000 1.154 58 Q HN 0.507 nan 8.270 nan 0.000 0.395 59 I N 0.991 121.850 120.570 0.482 0.000 2.474 59 I HA 0.083 4.257 4.170 0.005 0.000 0.287 59 I C 1.303 177.693 176.117 0.454 0.000 1.048 59 I CA -0.031 61.532 61.300 0.438 0.000 1.383 59 I CB 0.640 38.863 38.000 0.372 0.000 1.412 59 I HN 0.169 nan 8.210 nan 0.000 0.531 60 N N 3.484 122.476 118.700 0.487 0.000 2.514 60 N HA 0.010 4.753 4.740 0.005 0.000 0.277 60 N C 0.993 176.743 175.510 0.399 0.000 1.126 60 N CA -0.100 53.214 53.050 0.440 0.000 0.978 60 N CB 1.256 39.987 38.487 0.407 0.000 1.106 60 N HN 0.715 nan 8.380 nan 0.000 0.461 61 S N 3.307 119.189 115.700 0.303 0.000 2.481 61 S HA -0.104 4.370 4.470 0.005 0.000 0.231 61 S C 1.743 176.322 174.600 -0.036 0.000 0.996 61 S CA 0.397 58.712 58.200 0.191 0.000 0.942 61 S CB 0.001 63.381 63.200 0.301 0.000 0.768 61 S HN 0.693 nan 8.310 nan 0.000 0.520 62 R N 0.201 120.581 120.500 -0.200 0.000 2.092 62 R HA -0.035 4.308 4.340 0.005 0.000 0.231 62 R C 1.172 176.999 176.300 -0.788 0.000 1.119 62 R CA 1.729 57.473 56.100 -0.594 0.000 0.970 62 R CB -0.151 29.559 30.300 -0.982 0.000 0.864 62 R HN 0.654 nan 8.270 nan 0.000 0.440 63 Y N -3.823 116.262 120.300 -0.358 0.000 2.512 63 Y HA 0.193 4.746 4.550 0.005 0.000 0.268 63 Y C 1.245 176.660 175.900 -0.809 0.000 1.102 63 Y CA -0.641 57.023 58.100 -0.728 0.000 1.261 63 Y CB -0.074 37.663 38.460 -1.206 0.000 1.250 63 Y HN 0.010 nan 8.280 nan 0.000 0.506 64 W N 0.354 121.722 121.300 0.113 0.000 2.640 64 W HA 0.284 4.947 4.660 0.005 0.000 0.271 64 W C 0.531 177.047 176.519 -0.006 0.000 1.218 64 W CA 0.025 57.399 57.345 0.047 0.000 1.382 64 W CB 0.076 29.581 29.460 0.075 0.000 1.067 64 W HN 0.010 nan 8.180 nan 0.000 0.590 65 c N -0.268 118.432 118.600 0.168 0.000 2.994 65 c HA 0.664 5.237 4.570 0.005 0.000 0.304 65 c C -0.570 173.505 174.090 -0.025 0.000 1.273 65 c CA -1.370 54.988 56.329 0.048 0.000 1.537 65 c CB 0.945 43.465 42.510 0.018 0.000 2.001 65 c HN 0.183 nan 8.230 nan 0.000 0.471 66 N N 1.081 119.747 118.700 -0.056 0.000 2.422 66 N HA 0.458 5.201 4.740 0.005 0.000 0.266 66 N C 0.085 175.550 175.510 -0.076 0.000 1.007 66 N CA -0.059 52.957 53.050 -0.056 0.000 0.941 66 N CB 0.997 39.459 38.487 -0.042 0.000 1.115 66 N HN 0.860 nan 8.380 nan 0.000 0.492 67 D N 2.060 122.435 120.400 -0.042 0.000 2.469 67 D HA 0.190 4.834 4.640 0.005 0.000 0.215 67 D C 1.177 177.488 176.300 0.019 0.000 1.154 67 D CA 0.201 54.189 54.000 -0.019 0.000 0.832 67 D CB -0.394 40.441 40.800 0.059 0.000 1.008 67 D HN 0.677 nan 8.370 nan 0.000 0.506 68 G N 2.133 110.937 108.800 0.006 0.000 2.270 68 G HA2 -0.445 3.518 3.960 0.005 0.000 0.268 68 G HA3 -0.445 3.518 3.960 0.005 0.000 0.268 68 G C 0.982 175.894 174.900 0.019 0.000 0.982 68 G CA 1.075 46.180 45.100 0.008 0.000 0.628 68 G HN 0.630 nan 8.290 nan 0.000 0.544 69 K N -0.287 120.138 120.400 0.041 0.000 2.373 69 K HA 0.356 4.679 4.320 0.005 0.000 0.202 69 K C 0.015 176.651 176.600 0.059 0.000 1.025 69 K CA 0.384 56.700 56.287 0.049 0.000 1.115 69 K CB 0.448 32.984 32.500 0.059 0.000 0.858 69 K HN 0.191 nan 8.250 nan 0.000 0.525 70 T N 4.091 118.671 114.554 0.044 0.000 2.733 70 T HA 0.285 4.638 4.350 0.005 0.000 0.294 70 T C -2.639 172.050 174.700 -0.017 0.000 0.956 70 T CA -1.608 60.507 62.100 0.025 0.000 0.987 70 T CB 1.348 70.224 68.868 0.013 0.000 0.920 70 T HN 0.039 nan 8.240 nan 0.000 0.470 71 P HA 0.200 nan 4.420 nan 0.000 0.264 71 P C 1.070 178.333 177.300 -0.062 0.000 1.193 71 P CA 0.449 63.532 63.100 -0.029 0.000 0.763 71 P CB 0.204 31.893 31.700 -0.019 0.000 0.810 72 G N 2.081 110.847 108.800 -0.058 0.000 2.296 72 G HA2 -0.174 3.789 3.960 0.005 0.000 0.282 72 G HA3 -0.174 3.789 3.960 0.005 0.000 0.282 72 G C 0.511 175.339 174.900 -0.119 0.000 1.014 72 G CA 0.181 45.236 45.100 -0.075 0.000 0.812 72 G HN 0.860 nan 8.290 nan 0.000 0.508 73 A N -1.270 121.472 122.820 -0.130 0.000 2.304 73 A HA 0.880 5.203 4.320 0.005 0.000 0.271 73 A C 0.785 178.274 177.584 -0.159 0.000 1.091 73 A CA 0.272 52.195 52.037 -0.190 0.000 0.812 73 A CB 1.158 20.060 19.000 -0.163 0.000 1.056 73 A HN 1.821 nan 8.150 nan 0.000 0.489 74 V N -1.209 118.584 119.914 -0.201 0.000 3.181 74 V HA 0.775 4.898 4.120 0.005 0.000 0.314 74 V C -0.376 175.604 176.094 -0.190 0.000 1.173 74 V CA -0.864 61.334 62.300 -0.171 0.000 1.052 74 V CB 2.033 33.757 31.823 -0.164 0.000 1.123 74 V HN 0.835 nan 8.190 nan 0.000 0.454 75 N N -0.008 118.562 118.700 -0.216 0.000 2.752 75 N HA 0.542 5.285 4.740 0.005 0.000 0.260 75 N C 0.486 175.748 175.510 -0.414 0.000 1.562 75 N CA 0.220 53.130 53.050 -0.234 0.000 0.788 75 N CB 1.033 39.408 38.487 -0.186 0.000 1.192 75 N HN 1.014 nan 8.380 nan 0.000 0.503 76 A N 0.393 123.059 122.820 -0.257 0.000 1.933 76 A HA -0.106 4.217 4.320 0.005 0.000 0.218 76 A C 1.888 179.474 177.584 0.004 0.000 1.175 76 A CA 1.279 53.221 52.037 -0.158 0.000 0.628 76 A CB -0.539 18.432 19.000 -0.048 0.000 0.814 76 A HN 0.661 nan 8.150 nan 0.000 0.444 77 c N -1.858 116.818 118.600 0.128 0.000 2.522 77 c HA 0.190 4.763 4.570 0.005 0.000 0.271 77 c C 0.672 174.863 174.090 0.169 0.000 1.425 77 c CA 0.132 56.571 56.329 0.183 0.000 1.751 77 c CB -2.037 40.592 42.510 0.198 0.000 1.775 77 c HN 0.779 nan 8.230 nan 0.000 0.557 78 H N -0.709 118.413 119.070 0.086 0.000 2.672 78 H HA -0.133 4.427 4.556 0.006 0.000 0.325 78 H C -0.509 174.842 175.328 0.039 0.000 1.158 78 H CA 0.497 56.574 56.048 0.049 0.000 1.134 78 H CB -1.518 28.268 29.762 0.041 0.000 1.553 78 H HN 0.478 nan 8.280 nan 0.000 0.419 79 L N -0.311 120.961 121.223 0.082 0.000 2.424 79 L HA 0.428 4.771 4.340 0.005 0.000 0.258 79 L C 0.207 177.080 176.870 0.005 0.000 0.995 79 L CA -0.947 53.924 54.840 0.051 0.000 0.821 79 L CB 2.194 44.285 42.059 0.053 0.000 1.383 79 L HN 0.232 nan 8.230 nan 0.000 0.410 80 S N -0.354 115.338 115.700 -0.013 0.000 2.565 80 S HA 0.082 4.555 4.470 0.005 0.000 0.276 80 S C 1.085 175.614 174.600 -0.117 0.000 1.326 80 S CA -0.638 57.529 58.200 -0.055 0.000 1.045 80 S CB 0.974 64.151 63.200 -0.039 0.000 0.918 80 S HN 0.715 nan 8.310 nan 0.000 0.505 81 c N 3.580 122.036 118.600 -0.240 0.000 2.409 81 c HA -0.032 4.541 4.570 0.005 0.000 0.284 81 c C 3.017 176.883 174.090 -0.373 0.000 1.354 81 c CA 1.070 57.096 56.329 -0.506 0.000 1.787 81 c CB -1.896 39.900 42.510 -1.190 0.000 1.900 81 c HN 1.002 nan 8.230 nan 0.000 0.520 82 S N 0.987 116.572 115.700 -0.193 0.000 2.382 82 S HA -0.131 4.342 4.470 0.005 0.000 0.228 82 S C 2.041 176.626 174.600 -0.026 0.000 1.027 82 S CA 1.474 59.633 58.200 -0.069 0.000 0.991 82 S CB -0.255 62.927 63.200 -0.031 0.000 0.823 82 S HN 0.643 nan 8.310 nan 0.000 0.469 83 A N 1.076 123.877 122.820 -0.030 0.000 2.024 83 A HA 0.097 4.420 4.320 0.005 0.000 0.220 83 A C 1.827 179.425 177.584 0.024 0.000 1.164 83 A CA 1.113 53.152 52.037 0.003 0.000 0.643 83 A CB -0.575 18.430 19.000 0.008 0.000 0.806 83 A HN 0.615 nan 8.150 nan 0.000 0.451 84 L N -0.841 120.398 121.223 0.026 0.000 2.627 84 L HA 0.199 4.543 4.340 0.005 0.000 0.232 84 L C 0.710 177.646 176.870 0.109 0.000 1.150 84 L CA 0.021 54.910 54.840 0.082 0.000 0.917 84 L CB -0.104 42.032 42.059 0.129 0.000 1.104 84 L HN 0.317 nan 8.230 nan 0.000 0.445 85 L N -1.076 120.199 121.223 0.087 0.000 3.069 85 L HA 0.243 4.586 4.340 0.005 0.000 0.271 85 L C 0.499 177.408 176.870 0.066 0.000 1.201 85 L CA -0.121 54.779 54.840 0.100 0.000 1.015 85 L CB 0.360 42.494 42.059 0.125 0.000 1.371 85 L HN 0.274 nan 8.230 nan 0.000 0.574 86 Q N 0.201 120.032 119.800 0.053 0.000 2.312 86 Q HA 0.047 4.390 4.340 0.005 0.000 0.236 86 Q C 0.142 176.171 176.000 0.049 0.000 0.965 86 Q CA -0.432 55.395 55.803 0.040 0.000 0.894 86 Q CB 1.491 30.249 28.738 0.033 0.000 1.225 86 Q HN 0.024 nan 8.270 nan 0.000 0.478 87 D N 0.311 120.729 120.400 0.028 0.000 2.149 87 D HA -0.110 4.534 4.640 0.005 0.000 0.201 87 D C 0.244 176.584 176.300 0.067 0.000 0.972 87 D CA 0.938 54.948 54.000 0.017 0.000 0.835 87 D CB 0.052 40.824 40.800 -0.047 0.000 0.966 87 D HN 0.366 nan 8.370 nan 0.000 0.476 88 N N 1.330 120.060 118.700 0.050 0.000 2.420 88 N HA -0.002 4.741 4.740 0.005 0.000 0.262 88 N C 0.939 176.490 175.510 0.069 0.000 1.144 88 N CA -0.067 53.022 53.050 0.065 0.000 0.952 88 N CB 0.695 39.201 38.487 0.031 0.000 1.081 88 N HN 0.155 nan 8.380 nan 0.000 0.480 89 I N 1.491 122.113 120.570 0.086 0.000 3.735 89 I HA 0.155 4.329 4.170 0.005 0.000 0.310 89 I C 1.576 177.688 176.117 -0.007 0.000 1.270 89 I CA -0.202 61.107 61.300 0.015 0.000 1.207 89 I CB -0.026 37.924 38.000 -0.083 0.000 1.013 89 I HN 0.331 nan 8.210 nan 0.000 0.452 90 A N 1.996 124.816 122.820 -0.001 0.000 1.892 90 A HA -0.232 4.091 4.320 0.005 0.000 0.218 90 A C 1.943 179.516 177.584 -0.018 0.000 1.188 90 A CA 2.320 54.345 52.037 -0.021 0.000 0.631 90 A CB -0.618 18.373 19.000 -0.014 0.000 0.822 90 A HN 0.499 nan 8.150 nan 0.000 0.447 91 D N -0.219 120.184 120.400 0.005 0.000 2.144 91 D HA -0.005 4.638 4.640 0.005 0.000 0.200 91 D C 2.253 178.573 176.300 0.035 0.000 0.978 91 D CA 1.410 55.420 54.000 0.016 0.000 0.833 91 D CB -0.432 40.384 40.800 0.026 0.000 0.961 91 D HN 0.431 nan 8.370 nan 0.000 0.470 92 A N 0.662 123.515 122.820 0.056 0.000 1.902 92 A HA -0.128 4.195 4.320 0.005 0.000 0.217 92 A C 2.525 180.196 177.584 0.145 0.000 1.181 92 A CA 1.083 53.199 52.037 0.131 0.000 0.623 92 A CB -0.717 18.347 19.000 0.106 0.000 0.818 92 A HN 0.140 nan 8.150 nan 0.000 0.443 93 V N -0.212 119.734 119.914 0.054 0.000 2.427 93 V HA -0.227 3.896 4.120 0.005 0.000 0.248 93 V C 3.035 178.997 176.094 -0.220 0.000 1.051 93 V CA 1.824 64.056 62.300 -0.113 0.000 1.048 93 V CB -1.076 30.645 31.823 -0.169 0.000 0.666 93 V HN 0.619 nan 8.190 nan 0.000 0.456 94 A N -1.295 121.449 122.820 -0.127 0.000 1.902 94 A HA -0.288 4.036 4.320 0.005 0.000 0.217 94 A C 2.403 179.934 177.584 -0.088 0.000 1.181 94 A CA 2.112 54.077 52.037 -0.119 0.000 0.623 94 A CB -1.120 17.852 19.000 -0.047 0.000 0.818 94 A HN 0.601 nan 8.150 nan 0.000 0.443 95 c N -0.947 117.634 118.600 -0.031 0.000 2.457 95 c HA 0.219 4.793 4.570 0.005 0.000 0.278 95 c C 3.171 177.213 174.090 -0.080 0.000 1.309 95 c CA 0.933 57.265 56.329 0.006 0.000 1.735 95 c CB -1.269 41.290 42.510 0.083 0.000 1.992 95 c HN 0.670 nan 8.230 nan 0.000 0.493 96 A N 0.479 123.227 122.820 -0.121 0.000 1.902 96 A HA -0.183 4.140 4.320 0.005 0.000 0.217 96 A C 2.208 179.704 177.584 -0.146 0.000 1.181 96 A CA 1.827 53.754 52.037 -0.183 0.000 0.623 96 A CB -0.555 17.988 19.000 -0.761 0.000 0.818 96 A HN 0.756 nan 8.150 nan 0.000 0.443 97 K N -0.952 119.263 120.400 -0.307 0.000 2.057 97 K HA -0.163 4.161 4.320 0.005 0.000 0.207 97 K C 2.317 178.915 176.600 -0.004 0.000 1.049 97 K CA 1.476 57.568 56.287 -0.324 0.000 0.931 97 K CB -0.151 31.886 32.500 -0.772 0.000 0.714 97 K HN 0.343 nan 8.250 nan 0.000 0.440 98 R N 1.496 121.975 120.500 -0.035 0.000 2.081 98 R HA -0.111 4.233 4.340 0.005 0.000 0.235 98 R C 1.872 178.160 176.300 -0.021 0.000 1.131 98 R CA 1.375 57.507 56.100 0.053 0.000 0.960 98 R CB -0.772 29.593 30.300 0.109 0.000 0.856 98 R HN -0.027 nan 8.270 nan 0.000 0.436 99 V N 0.680 120.402 119.914 -0.321 0.000 2.287 99 V HA -0.242 3.881 4.120 0.005 0.000 0.248 99 V C 2.267 178.202 176.094 -0.265 0.000 1.053 99 V CA 1.903 63.737 62.300 -0.777 0.000 1.027 99 V CB -0.747 30.370 31.823 -1.177 0.000 0.646 99 V HN 0.463 nan 8.190 nan 0.000 0.447 100 V N -1.456 118.446 119.914 -0.019 0.000 3.305 100 V HA -0.017 4.106 4.120 0.005 0.000 0.269 100 V C 2.105 178.252 176.094 0.089 0.000 1.157 100 V CA 1.250 63.593 62.300 0.073 0.000 1.157 100 V CB -1.049 30.902 31.823 0.213 0.000 0.772 100 V HN 0.428 nan 8.190 nan 0.000 0.498 101 R N 0.370 120.941 120.500 0.119 0.000 2.307 101 R HA 0.112 4.455 4.340 0.005 0.000 0.199 101 R C 0.088 176.429 176.300 0.069 0.000 1.000 101 R CA 0.324 56.487 56.100 0.105 0.000 1.023 101 R CB -0.084 30.302 30.300 0.144 0.000 0.908 101 R HN 0.541 nan 8.270 nan 0.000 0.473 102 D N -0.084 120.358 120.400 0.070 0.000 2.354 102 D HA 0.101 4.744 4.640 0.005 0.000 0.247 102 D C -1.476 174.833 176.300 0.014 0.000 1.138 102 D CA -2.088 51.950 54.000 0.064 0.000 0.958 102 D CB 0.808 41.682 40.800 0.123 0.000 1.144 102 D HN -0.270 nan 8.370 nan 0.000 0.458 103 P HA -0.229 nan 4.420 nan 0.000 0.219 103 P C 1.044 178.325 177.300 -0.032 0.000 1.161 103 P CA 1.676 64.767 63.100 -0.015 0.000 0.909 103 P CB 0.225 31.918 31.700 -0.012 0.000 0.793 104 Q N -1.335 118.442 119.800 -0.038 0.000 2.226 104 Q HA -0.027 4.316 4.340 0.005 0.000 0.204 104 Q C 1.468 177.410 176.000 -0.096 0.000 0.975 104 Q CA 0.934 56.703 55.803 -0.057 0.000 0.866 104 Q CB -0.589 28.112 28.738 -0.062 0.000 0.915 104 Q HN 0.290 nan 8.270 nan 0.000 0.440 105 G N 1.096 109.838 108.800 -0.097 0.000 2.574 105 G HA2 -0.381 3.583 3.960 0.005 0.000 0.286 105 G HA3 -0.381 3.583 3.960 0.005 0.000 0.286 105 G C 0.497 175.284 174.900 -0.188 0.000 1.212 105 G CA 0.154 45.173 45.100 -0.135 0.000 0.979 105 G HN 0.358 nan 8.290 nan 0.000 0.557 106 I N 1.721 122.063 120.570 -0.380 0.000 2.700 106 I HA -0.002 4.171 4.170 0.005 0.000 0.261 106 I C 2.586 178.449 176.117 -0.423 0.000 1.219 106 I CA 1.838 62.785 61.300 -0.588 0.000 1.463 106 I CB -0.235 36.948 38.000 -1.362 0.000 1.092 106 I HN 0.481 nan 8.210 nan 0.000 0.452 107 R N 0.124 120.444 120.500 -0.300 0.000 2.328 107 R HA 0.001 4.345 4.340 0.005 0.000 0.207 107 R C 2.224 178.548 176.300 0.040 0.000 1.056 107 R CA 0.753 56.847 56.100 -0.010 0.000 1.016 107 R CB -0.381 29.933 30.300 0.023 0.000 0.872 107 R HN 0.458 nan 8.270 nan 0.000 0.471 108 A N 0.641 123.419 122.820 -0.070 0.000 1.972 108 A HA -0.125 4.198 4.320 0.005 0.000 0.219 108 A C 0.393 177.869 177.584 -0.178 0.000 1.169 108 A CA 0.583 52.487 52.037 -0.223 0.000 0.635 108 A CB -0.168 18.500 19.000 -0.554 0.000 0.810 108 A HN 0.291 nan 8.150 nan 0.000 0.446 109 W N 0.362 121.675 121.300 0.021 0.000 2.358 109 W HA 0.377 5.040 4.660 0.005 0.000 0.307 109 W C 1.296 177.905 176.519 0.149 0.000 1.203 109 W CA -0.370 57.033 57.345 0.097 0.000 1.279 109 W CB 0.555 30.084 29.460 0.116 0.000 1.264 109 W HN 0.335 nan 8.180 nan 0.000 0.474 110 G N 2.410 111.381 108.800 0.285 0.000 2.442 110 G HA2 -0.258 3.706 3.960 0.005 0.000 0.219 110 G HA3 -0.258 3.706 3.960 0.005 0.000 0.219 110 G C 1.616 176.633 174.900 0.195 0.000 1.141 110 G CA 1.208 46.428 45.100 0.198 0.000 0.763 110 G HN 0.549 nan 8.290 nan 0.000 0.554 111 A N -0.173 122.792 122.820 0.241 0.000 1.972 111 A HA -0.047 4.276 4.320 0.005 0.000 0.219 111 A C 2.114 179.781 177.584 0.138 0.000 1.169 111 A CA 1.560 53.692 52.037 0.158 0.000 0.635 111 A CB -0.652 18.477 19.000 0.214 0.000 0.810 111 A HN 0.594 nan 8.150 nan 0.000 0.446 112 W N 0.792 122.148 121.300 0.093 0.000 2.355 112 W HA -0.166 4.498 4.660 0.006 0.000 0.309 112 W C 2.363 178.880 176.519 -0.004 0.000 1.206 112 W CA 1.959 59.322 57.345 0.031 0.000 1.284 112 W CB -0.154 29.327 29.460 0.035 0.000 1.145 112 W HN 0.231 nan 8.180 nan 0.000 0.502 113 R N -0.048 120.568 120.500 0.194 0.000 2.091 113 R HA -0.194 4.149 4.340 0.005 0.000 0.238 113 R C 1.802 177.979 176.300 -0.205 0.000 1.136 113 R CA 1.816 57.898 56.100 -0.030 0.000 0.959 113 R CB -0.865 29.514 30.300 0.132 0.000 0.856 113 R HN 0.246 nan 8.270 nan 0.000 0.437 114 N N 0.364 118.979 118.700 -0.142 0.000 2.216 114 N HA -0.098 4.645 4.740 0.005 0.000 0.183 114 N C 1.211 176.530 175.510 -0.320 0.000 1.017 114 N CA 1.217 54.149 53.050 -0.197 0.000 0.861 114 N CB 0.014 38.408 38.487 -0.155 0.000 0.986 114 N HN 0.261 nan 8.380 nan 0.000 0.428 115 R N -1.397 118.858 120.500 -0.409 0.000 2.509 115 R HA 0.364 4.708 4.340 0.005 0.000 0.297 115 R C 0.415 176.487 176.300 -0.380 0.000 0.951 115 R CA 0.051 55.826 56.100 -0.542 0.000 1.103 115 R CB 0.476 30.096 30.300 -1.133 0.000 1.283 115 R HN 0.203 nan 8.270 nan 0.000 0.534 116 c N -0.374 117.905 118.600 -0.534 0.000 3.264 116 c HA 0.111 4.684 4.570 0.005 0.000 0.555 116 c C 1.021 174.594 174.090 -0.862 0.000 1.349 116 c CA -0.308 55.650 56.329 -0.619 0.000 2.522 116 c CB 0.137 42.162 42.510 -0.808 0.000 3.588 116 c HN 0.399 nan 8.230 nan 0.000 0.547 117 Q N 2.218 121.211 119.800 -1.344 0.000 2.300 117 Q HA 0.047 4.390 4.340 0.005 0.000 0.280 117 Q C -0.034 175.702 176.000 -0.440 0.000 1.033 117 Q CA 0.959 56.105 55.803 -1.094 0.000 0.903 117 Q CB -0.121 28.026 28.738 -0.985 0.000 1.195 117 Q HN 0.667 nan 8.270 nan 0.000 0.386 118 N N 1.682 120.239 118.700 -0.238 0.000 2.741 118 N HA -0.215 4.528 4.740 0.005 0.000 0.250 118 N C -1.070 174.377 175.510 -0.105 0.000 1.115 118 N CA 0.503 53.482 53.050 -0.118 0.000 0.724 118 N CB -0.345 38.082 38.487 -0.100 0.000 1.090 118 N HN 0.554 nan 8.380 nan 0.000 0.558 119 R N 0.425 120.857 120.500 -0.114 0.000 2.873 119 R HA 0.295 4.638 4.340 0.005 0.000 0.264 119 R C -0.631 175.670 176.300 0.002 0.000 1.026 119 R CA -0.776 55.289 56.100 -0.058 0.000 1.002 119 R CB 0.791 31.051 30.300 -0.066 0.000 1.174 119 R HN -0.011 nan 8.270 nan 0.000 0.488 120 D N 1.946 122.361 120.400 0.024 0.000 2.352 120 D HA 0.080 4.723 4.640 0.005 0.000 0.245 120 D C 0.706 177.062 176.300 0.093 0.000 1.224 120 D CA -0.197 53.829 54.000 0.042 0.000 0.879 120 D CB 0.916 41.728 40.800 0.019 0.000 1.057 120 D HN 0.357 nan 8.370 nan 0.000 0.491 121 V N 1.959 121.962 119.914 0.148 0.000 3.271 121 V HA 0.263 4.387 4.120 0.005 0.000 0.327 121 V C 1.793 178.043 176.094 0.259 0.000 1.389 121 V CA -0.212 62.274 62.300 0.311 0.000 1.156 121 V CB -0.343 31.693 31.823 0.355 0.000 1.103 121 V HN 0.292 nan 8.190 nan 0.000 0.453 122 R N 1.761 122.330 120.500 0.115 0.000 2.096 122 R HA -0.183 4.160 4.340 0.005 0.000 0.235 122 R C 2.412 178.736 176.300 0.040 0.000 1.127 122 R CA 2.055 58.203 56.100 0.080 0.000 0.968 122 R CB -0.356 29.970 30.300 0.043 0.000 0.861 122 R HN 0.875 nan 8.270 nan 0.000 0.440 123 Q N -0.084 119.679 119.800 -0.061 0.000 2.197 123 Q HA -0.227 4.117 4.340 0.005 0.000 0.207 123 Q C 1.204 177.112 176.000 -0.153 0.000 0.984 123 Q CA 1.709 57.417 55.803 -0.157 0.000 0.869 123 Q CB -0.521 28.044 28.738 -0.288 0.000 0.906 123 Q HN 0.421 nan 8.270 nan 0.000 0.426 124 Y N 1.240 121.579 120.300 0.066 0.000 2.333 124 Y HA -0.096 4.457 4.550 0.004 0.000 0.290 124 Y C 2.244 178.175 175.900 0.051 0.000 1.144 124 Y CA 1.262 59.408 58.100 0.077 0.000 1.228 124 Y CB 0.160 38.686 38.460 0.110 0.000 0.985 124 Y HN 0.260 nan 8.280 nan 0.000 0.542 125 V N -3.572 116.444 119.914 0.171 0.000 3.477 125 V HA 0.235 4.358 4.120 0.005 0.000 0.297 125 V C 0.238 176.368 176.094 0.061 0.000 1.433 125 V CA -0.403 61.961 62.300 0.107 0.000 1.052 125 V CB -0.131 31.758 31.823 0.110 0.000 0.895 125 V HN -0.047 nan 8.190 nan 0.000 0.438 126 Q N 1.847 121.672 119.800 0.042 0.000 2.311 126 Q HA 0.429 4.772 4.340 0.005 0.000 0.272 126 Q C 1.404 177.415 176.000 0.018 0.000 1.012 126 Q CA 1.202 57.019 55.803 0.023 0.000 0.891 126 Q CB 0.769 29.511 28.738 0.007 0.000 1.201 126 Q HN 0.957 nan 8.270 nan 0.000 0.391 127 G N 1.800 110.609 108.800 0.016 0.000 2.184 127 G HA2 -0.323 3.641 3.960 0.005 0.000 0.264 127 G HA3 -0.323 3.641 3.960 0.005 0.000 0.264 127 G C 0.725 175.634 174.900 0.013 0.000 0.975 127 G CA 0.274 45.382 45.100 0.012 0.000 0.642 127 G HN 0.665 nan 8.290 nan 0.000 0.536 128 c N 0.635 119.246 118.600 0.018 0.000 2.618 128 c HA 0.535 5.108 4.570 0.005 0.000 0.264 128 c C 2.307 176.405 174.090 0.014 0.000 1.334 128 c CA 0.501 56.838 56.329 0.014 0.000 1.731 128 c CB -0.981 41.538 42.510 0.015 0.000 1.852 128 c HN 2.074 nan 8.230 nan 0.000 0.566 129 G N 1.284 110.093 108.800 0.016 0.000 2.198 129 G HA2 -0.151 3.812 3.960 0.005 0.000 0.257 129 G HA3 -0.151 3.812 3.960 0.005 0.000 0.257 129 G C 0.011 174.922 174.900 0.018 0.000 1.042 129 G CA 0.627 45.736 45.100 0.015 0.000 0.791 129 G HN 0.963 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 0.005 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 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