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 1gdw_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY GGISLANWMc 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 0.000 176.570 176.600 -0.051 0.000 0.988 1 K CA 0.000 56.223 56.287 -0.107 0.000 0.838 1 K CB 0.000 32.349 32.500 -0.252 0.000 1.064 2 V N 5.118 124.997 119.914 -0.058 0.000 2.311 2 V HA 0.404 4.527 4.120 0.004 0.000 0.275 2 V C -0.239 175.873 176.094 0.031 0.000 1.022 2 V CA -0.574 61.755 62.300 0.049 0.000 0.830 2 V CB 0.240 32.089 31.823 0.042 0.000 1.012 2 V HN 0.562 nan 8.190 nan 0.000 0.452 3 F N 2.680 122.640 119.950 0.018 0.000 2.450 3 F HA 0.267 4.796 4.527 0.004 0.000 0.339 3 F C 1.258 177.041 175.800 -0.028 0.000 1.146 3 F CA 0.052 58.025 58.000 -0.045 0.000 1.267 3 F CB 0.663 39.575 39.000 -0.147 0.000 1.178 3 F HN 0.432 nan 8.300 nan 0.000 0.585 4 E N 1.808 122.085 120.200 0.128 0.000 2.319 4 E HA 0.147 4.500 4.350 0.004 0.000 0.268 4 E C 0.965 177.536 176.600 -0.049 0.000 1.050 4 E CA -0.515 55.926 56.400 0.068 0.000 0.878 4 E CB 1.140 30.862 29.700 0.037 0.000 1.066 4 E HN 0.601 nan 8.360 nan 0.000 0.406 5 R N 1.384 121.847 120.500 -0.061 0.000 2.122 5 R HA -0.212 4.130 4.340 0.004 0.000 0.236 5 R C 1.912 178.123 176.300 -0.149 0.000 1.129 5 R CA 2.503 58.490 56.100 -0.189 0.000 0.925 5 R CB -0.523 29.811 30.300 0.056 0.000 0.850 5 R HN 0.609 nan 8.270 nan 0.000 0.431 6 c N 0.654 119.229 118.600 -0.043 0.000 2.435 6 c HA -0.037 4.536 4.570 0.004 0.000 0.279 6 c C 2.575 176.652 174.090 -0.021 0.000 1.321 6 c CA 0.774 57.089 56.329 -0.024 0.000 1.752 6 c CB -0.900 41.611 42.510 0.002 0.000 1.959 6 c HN 0.665 nan 8.230 nan 0.000 0.500 7 E N 0.633 120.836 120.200 0.004 0.000 2.077 7 E HA -0.238 4.115 4.350 0.004 0.000 0.193 7 E C 2.057 178.701 176.600 0.073 0.000 0.989 7 E CA 1.154 57.593 56.400 0.066 0.000 0.800 7 E CB -0.179 29.589 29.700 0.114 0.000 0.746 7 E HN 0.519 nan 8.360 nan 0.000 0.452 8 L N 0.930 122.132 121.223 -0.036 0.000 2.056 8 L HA -0.024 4.319 4.340 0.004 0.000 0.207 8 L C 2.318 179.039 176.870 -0.248 0.000 1.078 8 L CA 2.080 56.719 54.840 -0.335 0.000 0.749 8 L CB -0.789 40.886 42.059 -0.640 0.000 0.901 8 L HN 0.165 nan 8.230 nan 0.000 0.433 9 A N -0.191 122.534 122.820 -0.159 0.000 1.892 9 A HA -0.256 4.067 4.320 0.004 0.000 0.218 9 A C 2.437 179.991 177.584 -0.050 0.000 1.188 9 A CA 2.086 54.077 52.037 -0.076 0.000 0.631 9 A CB -0.578 18.408 19.000 -0.023 0.000 0.822 9 A HN 0.528 nan 8.150 nan 0.000 0.447 10 R N -1.264 119.214 120.500 -0.036 0.000 2.115 10 R HA -0.047 4.296 4.340 0.004 0.000 0.226 10 R C 2.235 178.518 176.300 -0.029 0.000 1.100 10 R CA 1.553 57.643 56.100 -0.017 0.000 0.980 10 R CB -0.614 29.686 30.300 0.000 0.000 0.875 10 R HN 0.538 nan 8.270 nan 0.000 0.445 11 T N 1.753 116.280 114.554 -0.045 0.000 2.708 11 T HA -0.083 4.270 4.350 0.004 0.000 0.266 11 T C 1.881 176.518 174.700 -0.106 0.000 1.037 11 T CA 1.052 63.120 62.100 -0.053 0.000 1.146 11 T CB -0.119 68.719 68.868 -0.050 0.000 0.865 11 T HN 0.126 nan 8.240 nan 0.000 0.435 12 L N 0.530 121.662 121.223 -0.152 0.000 2.093 12 L HA -0.044 4.299 4.340 0.004 0.000 0.208 12 L C 2.684 179.487 176.870 -0.111 0.000 1.085 12 L CA 1.213 55.954 54.840 -0.165 0.000 0.755 12 L CB -0.433 41.525 42.059 -0.169 0.000 0.904 12 L HN 0.206 nan 8.230 nan 0.000 0.435 13 K N 0.514 120.879 120.400 -0.059 0.000 2.026 13 K HA -0.182 4.141 4.320 0.004 0.000 0.208 13 K C 2.278 178.863 176.600 -0.024 0.000 1.048 13 K CA 1.317 57.591 56.287 -0.022 0.000 0.929 13 K CB 0.049 32.550 32.500 0.001 0.000 0.713 13 K HN 0.096 nan 8.250 nan 0.000 0.439 14 R N 0.264 120.748 120.500 -0.028 0.000 2.152 14 R HA -0.027 4.316 4.340 0.004 0.000 0.232 14 R C 1.867 178.147 176.300 -0.032 0.000 1.117 14 R CA 0.936 57.023 56.100 -0.020 0.000 0.981 14 R CB -0.056 30.235 30.300 -0.014 0.000 0.870 14 R HN 0.220 nan 8.270 nan 0.000 0.451 15 L N -0.662 120.524 121.223 -0.060 0.000 2.599 15 L HA 0.179 4.522 4.340 0.004 0.000 0.230 15 L C 0.908 177.723 176.870 -0.091 0.000 1.141 15 L CA 0.349 55.139 54.840 -0.084 0.000 0.877 15 L CB 0.253 42.239 42.059 -0.122 0.000 1.009 15 L HN 0.446 nan 8.230 nan 0.000 0.447 16 G N -0.616 108.152 108.800 -0.053 0.000 2.137 16 G HA2 -0.270 3.693 3.960 0.004 0.000 0.237 16 G HA3 -0.270 3.693 3.960 0.004 0.000 0.237 16 G C 0.756 175.660 174.900 0.007 0.000 1.002 16 G CA 0.166 45.264 45.100 -0.004 0.000 0.702 16 G HN 0.124 nan 8.290 nan 0.000 0.515 17 M N 0.177 119.726 119.600 -0.085 0.000 2.506 17 M HA 0.134 4.617 4.480 0.004 0.000 0.260 17 M C 0.857 177.263 176.300 0.176 0.000 1.104 17 M CA 0.268 55.486 55.300 -0.137 0.000 1.112 17 M CB -0.487 31.783 32.600 -0.549 0.000 1.401 17 M HN 0.253 nan 8.290 nan 0.000 0.473 18 D N 1.199 121.686 120.400 0.144 0.000 2.346 18 D HA 0.306 4.949 4.640 0.004 0.000 0.267 18 D C 1.172 177.582 176.300 0.183 0.000 1.320 18 D CA 1.185 55.293 54.000 0.180 0.000 0.951 18 D CB 0.037 40.901 40.800 0.108 0.000 1.079 18 D HN 0.566 nan 8.370 nan 0.000 0.509 19 G N 3.624 112.555 108.800 0.219 0.000 2.159 19 G HA2 -0.332 3.631 3.960 0.004 0.000 0.256 19 G HA3 -0.332 3.631 3.960 0.004 0.000 0.256 19 G C 0.263 175.252 174.900 0.148 0.000 0.977 19 G CA 0.135 45.320 45.100 0.140 0.000 0.652 19 G HN 0.598 nan 8.290 nan 0.000 0.531 20 Y N 1.124 121.543 120.300 0.200 0.000 2.650 20 Y HA 0.342 4.895 4.550 0.005 0.000 0.331 20 Y C 1.512 177.510 175.900 0.163 0.000 1.165 20 Y CA 1.165 59.373 58.100 0.180 0.000 1.473 20 Y CB 0.451 39.033 38.460 0.204 0.000 1.224 20 Y HN 1.326 nan 8.280 nan 0.000 0.533 21 G N 3.884 112.413 108.800 -0.451 0.000 2.225 21 G HA2 -0.140 3.823 3.960 0.004 0.000 0.267 21 G HA3 -0.140 3.823 3.960 0.004 0.000 0.267 21 G C 0.948 175.782 174.900 -0.109 0.000 1.024 21 G CA 0.621 45.579 45.100 -0.237 0.000 0.784 21 G HN 2.093 nan 8.290 nan 0.000 0.507 22 G N -1.600 107.150 108.800 -0.084 0.000 2.162 22 G HA2 -0.266 3.697 3.960 0.004 0.000 0.260 22 G HA3 -0.266 3.697 3.960 0.004 0.000 0.260 22 G C 0.338 175.199 174.900 -0.065 0.000 0.976 22 G CA 0.522 45.586 45.100 -0.060 0.000 0.655 22 G HN 1.409 nan 8.290 nan 0.000 0.533 23 I N 2.422 122.951 120.570 -0.069 0.000 2.304 23 I HA 0.391 4.563 4.170 0.004 0.000 0.291 23 I C 1.221 177.298 176.117 -0.066 0.000 1.018 23 I CA -0.222 60.952 61.300 -0.211 0.000 1.260 23 I CB 1.445 39.074 38.000 -0.619 0.000 1.390 23 I HN 0.321 nan 8.210 nan 0.000 0.475 24 S N 5.522 121.195 115.700 -0.045 0.000 2.584 24 S HA 0.089 4.562 4.470 0.004 0.000 0.270 24 S C 0.965 175.654 174.600 0.150 0.000 1.346 24 S CA -0.594 57.647 58.200 0.068 0.000 1.018 24 S CB 1.102 64.343 63.200 0.068 0.000 0.899 24 S HN 0.603 nan 8.310 nan 0.000 0.542 25 L N 2.202 123.560 121.223 0.225 0.000 2.046 25 L HA 0.038 4.381 4.340 0.004 0.000 0.208 25 L C 2.705 179.719 176.870 0.239 0.000 1.077 25 L CA 2.328 57.342 54.840 0.290 0.000 0.747 25 L CB -1.538 40.629 42.059 0.180 0.000 0.896 25 L HN 0.974 nan 8.230 nan 0.000 0.432 26 A N -0.677 122.252 122.820 0.182 0.000 1.940 26 A HA -0.245 4.077 4.320 0.004 0.000 0.219 26 A C 2.145 179.828 177.584 0.165 0.000 1.176 26 A CA 1.979 54.138 52.037 0.203 0.000 0.631 26 A CB -0.751 18.374 19.000 0.208 0.000 0.814 26 A HN 0.618 nan 8.150 nan 0.000 0.446 27 N N -1.068 117.704 118.700 0.119 0.000 2.142 27 N HA -0.180 4.563 4.740 0.004 0.000 0.186 27 N C 1.657 177.196 175.510 0.050 0.000 1.023 27 N CA 1.538 54.654 53.050 0.110 0.000 0.852 27 N CB -0.382 38.110 38.487 0.008 0.000 0.998 27 N HN 0.789 nan 8.380 nan 0.000 0.424 28 W N 1.145 122.448 121.300 0.003 0.000 2.363 28 W HA 0.017 4.679 4.660 0.004 0.000 0.296 28 W C 2.422 178.948 176.519 0.010 0.000 1.212 28 W CA 0.080 57.388 57.345 -0.061 0.000 1.260 28 W CB -0.122 29.293 29.460 -0.075 0.000 1.131 28 W HN 0.006 nan 8.180 nan 0.000 0.530 29 M N -0.809 118.924 119.600 0.223 0.000 2.132 29 M HA -0.182 4.300 4.480 0.004 0.000 0.263 29 M C 2.211 178.448 176.300 -0.105 0.000 1.065 29 M CA 1.199 56.564 55.300 0.107 0.000 1.122 29 M CB -1.908 30.769 32.600 0.127 0.000 1.365 29 M HN 0.193 nan 8.290 nan 0.000 0.411 30 c N 0.678 119.060 118.600 -0.363 0.000 2.425 30 c HA -0.142 4.431 4.570 0.004 0.000 0.277 30 c C 2.797 176.873 174.090 -0.024 0.000 1.280 30 c CA 0.744 56.715 56.329 -0.597 0.000 1.744 30 c CB -1.248 41.026 42.510 -0.393 0.000 1.989 30 c HN 0.517 nan 8.230 nan 0.000 0.491 31 L N 2.154 123.440 121.223 0.105 0.000 1.994 31 L HA 0.089 4.432 4.340 0.004 0.000 0.208 31 L C 2.672 179.615 176.870 0.122 0.000 1.071 31 L CA 2.714 57.633 54.840 0.133 0.000 0.745 31 L CB -1.152 40.891 42.059 -0.028 0.000 0.892 31 L HN 0.321 nan 8.230 nan 0.000 0.431 32 A N -0.468 122.463 122.820 0.184 0.000 1.908 32 A HA -0.271 4.052 4.320 0.004 0.000 0.218 32 A C 2.341 179.914 177.584 -0.019 0.000 1.181 32 A CA 2.066 54.170 52.037 0.112 0.000 0.627 32 A CB -0.677 18.385 19.000 0.104 0.000 0.818 32 A HN 0.499 nan 8.150 nan 0.000 0.445 33 K N -0.811 119.514 120.400 -0.126 0.000 2.009 33 K HA -0.181 4.142 4.320 0.004 0.000 0.210 33 K C 1.583 177.831 176.600 -0.587 0.000 1.049 33 K CA 2.016 57.907 56.287 -0.661 0.000 0.929 33 K CB -0.626 31.496 32.500 -0.630 0.000 0.714 33 K HN 0.622 nan 8.250 nan 0.000 0.440 34 W N 1.107 122.327 121.300 -0.132 0.000 2.518 34 W HA 0.032 4.693 4.660 0.002 0.000 0.273 34 W C 2.075 178.577 176.519 -0.030 0.000 1.247 34 W CA 0.347 57.652 57.345 -0.067 0.000 1.288 34 W CB 0.211 29.648 29.460 -0.039 0.000 1.107 34 W HN 0.133 nan 8.180 nan 0.000 0.586 35 E N -0.393 119.891 120.200 0.140 0.000 2.051 35 E HA -0.104 4.249 4.350 0.004 0.000 0.189 35 E C 1.972 178.609 176.600 0.062 0.000 0.979 35 E CA 1.820 58.298 56.400 0.131 0.000 0.803 35 E CB -0.460 29.321 29.700 0.136 0.000 0.761 35 E HN 0.311 nan 8.360 nan 0.000 0.451 36 S N -2.350 113.338 115.700 -0.020 0.000 2.787 36 S HA 0.326 4.799 4.470 0.004 0.000 0.255 36 S C 1.285 175.819 174.600 -0.109 0.000 1.051 36 S CA 0.482 58.659 58.200 -0.038 0.000 1.124 36 S CB 1.053 64.243 63.200 -0.017 0.000 1.104 36 S HN 0.247 nan 8.310 nan 0.000 0.623 37 G N 1.434 110.077 108.800 -0.263 0.000 2.176 37 G HA2 -0.326 3.637 3.960 0.004 0.000 0.252 37 G HA3 -0.326 3.637 3.960 0.004 0.000 0.252 37 G C 0.291 175.020 174.900 -0.285 0.000 1.024 37 G CA 0.088 44.943 45.100 -0.408 0.000 0.755 37 G HN 1.008 nan 8.290 nan 0.000 0.507 38 Y N -3.014 117.240 120.300 -0.077 0.000 4.366 38 Y HA -0.254 4.300 4.550 0.006 0.000 0.236 38 Y C 0.969 176.894 175.900 0.042 0.000 1.142 38 Y CA 0.396 58.469 58.100 -0.045 0.000 2.024 38 Y CB -1.751 36.720 38.460 0.018 0.000 1.621 38 Y HN 0.590 nan 8.280 nan 0.000 0.694 39 N N 1.320 120.090 118.700 0.117 0.000 2.437 39 N HA 0.201 4.944 4.740 0.004 0.000 0.259 39 N C 0.851 176.403 175.510 0.071 0.000 0.983 39 N CA 0.314 53.421 53.050 0.095 0.000 0.937 39 N CB 1.322 39.835 38.487 0.044 0.000 1.122 39 N HN 0.203 nan 8.380 nan 0.000 0.499 40 T N 1.199 115.812 114.554 0.099 0.000 2.962 40 T HA -0.141 4.212 4.350 0.004 0.000 0.270 40 T C 1.124 175.867 174.700 0.072 0.000 1.088 40 T CA 0.942 63.088 62.100 0.076 0.000 1.127 40 T CB -0.156 68.777 68.868 0.108 0.000 0.883 40 T HN 0.687 nan 8.240 nan 0.000 0.493 41 R N 1.192 121.731 120.500 0.065 0.000 2.466 41 R HA 0.700 5.043 4.340 0.004 0.000 0.279 41 R C 0.610 176.953 176.300 0.071 0.000 0.976 41 R CA -0.148 55.996 56.100 0.073 0.000 1.081 41 R CB -0.248 30.085 30.300 0.055 0.000 1.215 41 R HN 0.292 nan 8.270 nan 0.000 0.546 42 A N 1.260 124.117 122.820 0.062 0.000 2.477 42 A HA 0.421 4.744 4.320 0.004 0.000 0.246 42 A C 0.161 177.774 177.584 0.048 0.000 1.078 42 A CA 0.310 52.376 52.037 0.047 0.000 0.770 42 A CB 0.204 19.228 19.000 0.039 0.000 1.011 42 A HN 0.526 nan 8.150 nan 0.000 0.494 43 T N -0.371 114.191 114.554 0.014 0.000 2.900 43 T HA 0.621 4.973 4.350 0.004 0.000 0.303 43 T C -0.987 173.690 174.700 -0.039 0.000 1.142 43 T CA -0.888 61.176 62.100 -0.060 0.000 1.007 43 T CB 1.577 70.394 68.868 -0.085 0.000 1.156 43 T HN 0.734 nan 8.240 nan 0.000 0.490 44 N N 0.579 119.238 118.700 -0.069 0.000 2.519 44 N HA 0.350 5.093 4.740 0.004 0.000 0.291 44 N C -1.923 173.593 175.510 0.010 0.000 1.107 44 N CA -0.696 52.353 53.050 -0.001 0.000 0.904 44 N CB 1.431 39.929 38.487 0.019 0.000 1.500 44 N HN 0.830 nan 8.380 nan 0.000 0.510 45 Y N 3.102 123.361 120.300 -0.067 0.000 2.304 45 Y HA 0.454 5.006 4.550 0.003 0.000 0.328 45 Y C -0.516 175.372 175.900 -0.019 0.000 1.123 45 Y CA -0.508 57.559 58.100 -0.054 0.000 1.218 45 Y CB 0.788 39.225 38.460 -0.037 0.000 1.207 45 Y HN 0.468 nan 8.280 nan 0.000 0.495 46 N N 5.775 124.062 118.700 -0.689 0.000 2.546 46 N HA 0.212 4.955 4.740 0.004 0.000 0.238 46 N C 0.319 175.326 175.510 -0.838 0.000 0.984 46 N CA 0.226 52.960 53.050 -0.526 0.000 0.935 46 N CB 1.769 40.092 38.487 -0.273 0.000 1.122 46 N HN 0.895 nan 8.380 nan 0.000 0.510 47 A N 2.235 124.690 122.820 -0.609 0.000 1.972 47 A HA -0.080 4.243 4.320 0.004 0.000 0.219 47 A C 2.072 179.548 177.584 -0.181 0.000 1.169 47 A CA 1.929 53.762 52.037 -0.340 0.000 0.635 47 A CB -0.659 18.323 19.000 -0.030 0.000 0.810 47 A HN 0.618 nan 8.150 nan 0.000 0.446 48 G N 0.380 109.088 108.800 -0.153 0.000 2.446 48 G HA2 -0.245 3.718 3.960 0.004 0.000 0.217 48 G HA3 -0.245 3.718 3.960 0.004 0.000 0.217 48 G C 1.109 175.961 174.900 -0.081 0.000 1.168 48 G CA 1.447 46.496 45.100 -0.085 0.000 0.771 48 G HN 0.703 nan 8.290 nan 0.000 0.551 49 D N -1.351 118.978 120.400 -0.118 0.000 2.469 49 D HA 0.047 4.690 4.640 0.004 0.000 0.215 49 D C 0.908 177.153 176.300 -0.091 0.000 1.154 49 D CA -0.440 53.509 54.000 -0.085 0.000 0.832 49 D CB -0.228 40.533 40.800 -0.065 0.000 1.008 49 D HN 0.289 nan 8.370 nan 0.000 0.506 50 R N 0.091 120.501 120.500 -0.149 0.000 3.770 50 R HA -0.149 4.193 4.340 0.004 0.000 0.305 50 R C -0.002 176.310 176.300 0.019 0.000 1.184 50 R CA 0.987 57.065 56.100 -0.038 0.000 0.823 50 R CB -2.824 27.530 30.300 0.090 0.000 1.285 50 R HN 0.506 nan 8.270 nan 0.000 0.499 51 S N -1.049 114.587 115.700 -0.107 0.000 2.718 51 S HA 0.740 5.213 4.470 0.004 0.000 0.300 51 S C 0.097 174.700 174.600 0.004 0.000 1.117 51 S CA -0.554 57.644 58.200 -0.004 0.000 1.002 51 S CB 2.783 65.968 63.200 -0.026 0.000 1.092 51 S HN 0.104 nan 8.310 nan 0.000 0.542 52 T N 1.449 116.050 114.554 0.079 0.000 2.912 52 T HA 0.475 4.828 4.350 0.004 0.000 0.299 52 T C -1.788 172.833 174.700 -0.132 0.000 1.052 52 T CA -0.726 61.339 62.100 -0.058 0.000 0.996 52 T CB 1.425 70.179 68.868 -0.189 0.000 1.070 52 T HN 0.629 nan 8.240 nan 0.000 0.465 53 D N 1.825 122.124 120.400 -0.168 0.000 2.198 53 D HA 0.367 5.010 4.640 0.004 0.000 0.245 53 D C -0.898 175.308 176.300 -0.158 0.000 1.079 53 D CA -0.004 53.991 54.000 -0.007 0.000 0.854 53 D CB 1.123 41.971 40.800 0.081 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.449 120.855 120.300 0.176 0.000 2.364 54 Y HA 0.493 5.047 4.550 0.006 0.000 0.340 54 Y C 1.178 177.162 175.900 0.140 0.000 0.975 54 Y CA -0.308 57.880 58.100 0.145 0.000 1.089 54 Y CB 2.082 40.623 38.460 0.135 0.000 1.192 54 Y HN 0.653 nan 8.280 nan 0.000 0.454 55 G N 2.036 110.986 108.800 0.250 0.000 2.681 55 G HA2 -0.299 3.664 3.960 0.004 0.000 0.220 55 G HA3 -0.299 3.664 3.960 0.004 0.000 0.220 55 G C 0.628 175.560 174.900 0.054 0.000 1.353 55 G CA -0.065 45.121 45.100 0.144 0.000 0.872 55 G HN 0.833 nan 8.290 nan 0.000 0.557 56 I N -0.457 120.060 120.570 -0.088 0.000 2.361 56 I HA 0.039 4.211 4.170 0.004 0.000 0.251 56 I C 1.945 177.857 176.117 -0.342 0.000 1.133 56 I CA 1.695 62.826 61.300 -0.281 0.000 1.413 56 I CB -0.144 37.552 38.000 -0.506 0.000 1.073 56 I HN 0.396 nan 8.210 nan 0.000 0.424 57 F N 0.223 120.204 119.950 0.050 0.000 2.653 57 F HA 0.201 4.731 4.527 0.005 0.000 0.304 57 F C 0.542 176.470 175.800 0.213 0.000 1.092 57 F CA -0.533 57.479 58.000 0.021 0.000 1.279 57 F CB 0.293 39.292 39.000 -0.001 0.000 1.044 57 F HN -0.049 nan 8.300 nan 0.000 0.564 58 Q N 1.392 121.394 119.800 0.336 0.000 2.443 58 Q HA -0.209 4.134 4.340 0.004 0.000 0.337 58 Q C -0.298 175.971 176.000 0.448 0.000 1.401 58 Q CA 0.688 56.692 55.803 0.335 0.000 0.943 58 Q CB -1.772 27.131 28.738 0.276 0.000 1.177 58 Q HN 0.535 nan 8.270 nan 0.000 0.394 59 I N 1.147 121.990 120.570 0.454 0.000 2.496 59 I HA 0.056 4.229 4.170 0.004 0.000 0.285 59 I C 1.279 177.654 176.117 0.430 0.000 1.080 59 I CA 0.015 61.562 61.300 0.411 0.000 1.404 59 I CB 0.570 38.777 38.000 0.344 0.000 1.403 59 I HN 0.167 nan 8.210 nan 0.000 0.539 60 N N 3.849 122.820 118.700 0.453 0.000 2.514 60 N HA 0.001 4.744 4.740 0.004 0.000 0.277 60 N C 1.046 176.805 175.510 0.416 0.000 1.126 60 N CA -0.044 53.260 53.050 0.423 0.000 0.978 60 N CB 1.266 39.982 38.487 0.381 0.000 1.106 60 N HN 0.717 nan 8.380 nan 0.000 0.461 61 S N 3.476 119.370 115.700 0.325 0.000 2.474 61 S HA -0.126 4.347 4.470 0.004 0.000 0.235 61 S C 1.755 176.364 174.600 0.015 0.000 0.997 61 S CA 0.474 58.813 58.200 0.231 0.000 0.949 61 S CB -0.033 63.361 63.200 0.323 0.000 0.766 61 S HN 0.714 nan 8.310 nan 0.000 0.517 62 R N 0.032 120.462 120.500 -0.116 0.000 2.115 62 R HA -0.047 4.296 4.340 0.004 0.000 0.230 62 R C 1.130 176.998 176.300 -0.719 0.000 1.111 62 R CA 1.661 57.470 56.100 -0.485 0.000 0.976 62 R CB -0.163 29.668 30.300 -0.782 0.000 0.870 62 R HN 0.636 nan 8.270 nan 0.000 0.445 63 Y N -3.679 116.436 120.300 -0.309 0.000 2.585 63 Y HA 0.171 4.724 4.550 0.004 0.000 0.272 63 Y C 1.126 176.553 175.900 -0.789 0.000 1.119 63 Y CA -0.506 57.178 58.100 -0.693 0.000 1.255 63 Y CB 0.066 37.811 38.460 -1.191 0.000 1.284 63 Y HN 0.012 nan 8.280 nan 0.000 0.499 64 W N -0.056 121.318 121.300 0.124 0.000 2.808 64 W HA 0.308 4.970 4.660 0.004 0.000 0.266 64 W C 0.465 176.988 176.519 0.006 0.000 1.247 64 W CA -0.115 57.263 57.345 0.055 0.000 1.440 64 W CB 0.311 29.818 29.460 0.077 0.000 1.040 64 W HN 0.000 nan 8.180 nan 0.000 0.606 65 c N -0.558 118.150 118.600 0.180 0.000 3.171 65 c HA 0.665 5.238 4.570 0.004 0.000 0.308 65 c C -0.649 173.441 174.090 -0.000 0.000 1.334 65 c CA -1.357 55.013 56.329 0.069 0.000 1.473 65 c CB 1.005 43.546 42.510 0.053 0.000 1.866 65 c HN 0.156 nan 8.230 nan 0.000 0.465 66 N N 0.942 119.620 118.700 -0.037 0.000 2.425 66 N HA 0.487 5.230 4.740 0.004 0.000 0.268 66 N C 0.043 175.518 175.510 -0.058 0.000 0.991 66 N CA -0.068 52.958 53.050 -0.039 0.000 0.931 66 N CB 1.062 39.529 38.487 -0.033 0.000 1.130 66 N HN 0.863 nan 8.380 nan 0.000 0.493 67 D N 2.026 122.413 120.400 -0.022 0.000 2.500 67 D HA 0.185 4.828 4.640 0.004 0.000 0.217 67 D C 1.114 177.428 176.300 0.024 0.000 1.159 67 D CA 0.200 54.197 54.000 -0.006 0.000 0.828 67 D CB -0.414 40.432 40.800 0.077 0.000 1.039 67 D HN 0.683 nan 8.370 nan 0.000 0.512 68 G N 2.055 110.862 108.800 0.012 0.000 2.205 68 G HA2 -0.410 3.552 3.960 0.004 0.000 0.269 68 G HA3 -0.410 3.552 3.960 0.004 0.000 0.269 68 G C 0.819 175.732 174.900 0.022 0.000 0.977 68 G CA 1.045 46.152 45.100 0.011 0.000 0.652 68 G HN 0.643 nan 8.290 nan 0.000 0.539 69 K N -0.801 119.625 120.400 0.043 0.000 2.501 69 K HA 0.363 4.685 4.320 0.004 0.000 0.204 69 K C -0.106 176.533 176.600 0.065 0.000 1.067 69 K CA 0.111 56.428 56.287 0.050 0.000 1.060 69 K CB 0.588 33.122 32.500 0.057 0.000 0.873 69 K HN 0.147 nan 8.250 nan 0.000 0.540 70 T N 3.898 118.481 114.554 0.049 0.000 2.770 70 T HA 0.307 4.660 4.350 0.004 0.000 0.297 70 T C -2.700 171.992 174.700 -0.014 0.000 0.997 70 T CA -1.635 60.484 62.100 0.031 0.000 0.949 70 T CB 1.387 70.267 68.868 0.020 0.000 0.941 70 T HN 0.021 nan 8.240 nan 0.000 0.457 71 P HA 0.189 nan 4.420 nan 0.000 0.261 71 P C 1.059 178.322 177.300 -0.062 0.000 1.183 71 P CA 0.560 63.643 63.100 -0.029 0.000 0.761 71 P CB 0.138 31.827 31.700 -0.018 0.000 0.785 72 G N 2.238 111.003 108.800 -0.058 0.000 2.296 72 G HA2 -0.149 3.813 3.960 0.004 0.000 0.282 72 G HA3 -0.149 3.813 3.960 0.004 0.000 0.282 72 G C 0.497 175.325 174.900 -0.120 0.000 1.014 72 G CA 0.116 45.170 45.100 -0.075 0.000 0.812 72 G HN 0.853 nan 8.290 nan 0.000 0.508 73 A N -1.340 121.403 122.820 -0.128 0.000 2.287 73 A HA 0.915 5.237 4.320 0.004 0.000 0.273 73 A C 0.833 178.319 177.584 -0.162 0.000 1.091 73 A CA 0.256 52.180 52.037 -0.190 0.000 0.817 73 A CB 1.196 20.099 19.000 -0.160 0.000 1.069 73 A HN 1.849 nan 8.150 nan 0.000 0.492 74 V N -1.468 118.321 119.914 -0.208 0.000 3.182 74 V HA 0.801 4.924 4.120 0.004 0.000 0.311 74 V C -0.409 175.575 176.094 -0.183 0.000 1.221 74 V CA -0.771 61.425 62.300 -0.173 0.000 1.060 74 V CB 1.997 33.718 31.823 -0.170 0.000 1.164 74 V HN 0.853 nan 8.190 nan 0.000 0.466 75 N N -0.228 118.347 118.700 -0.208 0.000 2.726 75 N HA 0.531 5.274 4.740 0.004 0.000 0.253 75 N C 0.391 175.656 175.510 -0.408 0.000 1.530 75 N CA 0.252 53.170 53.050 -0.221 0.000 0.772 75 N CB 1.020 39.404 38.487 -0.170 0.000 1.220 75 N HN 1.033 nan 8.380 nan 0.000 0.508 76 A N 0.180 122.838 122.820 -0.270 0.000 2.019 76 A HA -0.064 4.259 4.320 0.004 0.000 0.219 76 A C 1.809 179.394 177.584 0.002 0.000 1.164 76 A CA 1.098 53.025 52.037 -0.182 0.000 0.644 76 A CB -0.410 18.521 19.000 -0.115 0.000 0.805 76 A HN 0.647 nan 8.150 nan 0.000 0.449 77 c N -1.910 116.758 118.600 0.113 0.000 2.618 77 c HA 0.226 4.799 4.570 0.004 0.000 0.264 77 c C 0.624 174.817 174.090 0.173 0.000 1.334 77 c CA 0.073 56.517 56.329 0.191 0.000 1.731 77 c CB -1.826 40.810 42.510 0.210 0.000 1.852 77 c HN 0.800 nan 8.230 nan 0.000 0.566 78 H N -0.652 118.472 119.070 0.090 0.000 2.677 78 H HA -0.136 4.423 4.556 0.005 0.000 0.321 78 H C -0.441 174.912 175.328 0.041 0.000 1.171 78 H CA 0.548 56.627 56.048 0.052 0.000 1.139 78 H CB -1.628 28.160 29.762 0.042 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.450 120.822 121.223 0.081 0.000 2.376 79 L HA 0.478 4.820 4.340 0.004 0.000 0.258 79 L C 0.302 177.177 176.870 0.008 0.000 1.013 79 L CA -1.001 53.871 54.840 0.053 0.000 0.822 79 L CB 2.193 44.286 42.059 0.056 0.000 1.388 79 L HN 0.236 nan 8.230 nan 0.000 0.413 80 S N -0.479 115.213 115.700 -0.013 0.000 2.565 80 S HA 0.097 4.570 4.470 0.004 0.000 0.274 80 S C 1.062 175.593 174.600 -0.115 0.000 1.309 80 S CA -0.682 57.485 58.200 -0.056 0.000 1.043 80 S CB 1.071 64.244 63.200 -0.045 0.000 0.939 80 S HN 0.708 nan 8.310 nan 0.000 0.504 81 c N 3.436 121.894 118.600 -0.236 0.000 2.409 81 c HA -0.037 4.536 4.570 0.004 0.000 0.284 81 c C 3.051 176.897 174.090 -0.407 0.000 1.354 81 c CA 1.086 57.120 56.329 -0.491 0.000 1.787 81 c CB -1.899 39.914 42.510 -1.161 0.000 1.900 81 c HN 1.009 nan 8.230 nan 0.000 0.520 82 S N 1.084 116.640 115.700 -0.239 0.000 2.383 82 S HA -0.175 4.298 4.470 0.004 0.000 0.229 82 S C 2.013 176.584 174.600 -0.048 0.000 1.030 82 S CA 1.584 59.721 58.200 -0.105 0.000 1.002 82 S CB -0.272 62.895 63.200 -0.055 0.000 0.829 82 S HN 0.654 nan 8.310 nan 0.000 0.467 83 A N 0.896 123.690 122.820 -0.045 0.000 2.070 83 A HA 0.112 4.435 4.320 0.004 0.000 0.220 83 A C 1.922 179.517 177.584 0.017 0.000 1.159 83 A CA 1.130 53.164 52.037 -0.005 0.000 0.656 83 A CB -0.541 18.461 19.000 0.004 0.000 0.800 83 A HN 0.620 nan 8.150 nan 0.000 0.453 84 L N -1.034 120.198 121.223 0.016 0.000 2.591 84 L HA 0.181 4.523 4.340 0.004 0.000 0.228 84 L C 1.012 177.942 176.870 0.100 0.000 1.133 84 L CA 0.071 54.956 54.840 0.075 0.000 0.880 84 L CB -0.053 42.081 42.059 0.125 0.000 1.033 84 L HN 0.305 nan 8.230 nan 0.000 0.450 85 L N -0.723 120.545 121.223 0.076 0.000 2.857 85 L HA 0.217 4.560 4.340 0.004 0.000 0.249 85 L C 0.477 177.384 176.870 0.060 0.000 1.172 85 L CA -0.104 54.793 54.840 0.094 0.000 0.980 85 L CB 0.253 42.381 42.059 0.115 0.000 1.299 85 L HN 0.275 nan 8.230 nan 0.000 0.535 86 Q N 0.134 119.963 119.800 0.048 0.000 2.354 86 Q HA 0.021 4.364 4.340 0.004 0.000 0.244 86 Q C 0.198 176.225 176.000 0.045 0.000 0.969 86 Q CA -0.418 55.407 55.803 0.036 0.000 0.885 86 Q CB 1.474 30.230 28.738 0.030 0.000 1.241 86 Q HN 0.034 nan 8.270 nan 0.000 0.461 87 D N 0.475 120.890 120.400 0.026 0.000 2.144 87 D HA -0.121 4.522 4.640 0.004 0.000 0.200 87 D C 0.253 176.591 176.300 0.063 0.000 0.978 87 D CA 1.029 55.037 54.000 0.013 0.000 0.833 87 D CB 0.075 40.848 40.800 -0.044 0.000 0.961 87 D HN 0.370 nan 8.370 nan 0.000 0.470 88 N N 1.156 119.886 118.700 0.051 0.000 2.411 88 N HA 0.012 4.755 4.740 0.004 0.000 0.259 88 N C 0.855 176.407 175.510 0.071 0.000 1.103 88 N CA -0.101 52.991 53.050 0.069 0.000 0.954 88 N CB 0.785 39.293 38.487 0.035 0.000 1.085 88 N HN 0.141 nan 8.380 nan 0.000 0.485 89 I N 1.530 122.152 120.570 0.088 0.000 3.749 89 I HA 0.176 4.349 4.170 0.004 0.000 0.314 89 I C 1.547 177.660 176.117 -0.006 0.000 1.267 89 I CA -0.236 61.076 61.300 0.019 0.000 1.169 89 I CB 0.001 37.957 38.000 -0.072 0.000 1.009 89 I HN 0.338 nan 8.210 nan 0.000 0.444 90 A N 1.970 124.790 122.820 -0.001 0.000 1.892 90 A HA -0.232 4.091 4.320 0.004 0.000 0.218 90 A C 1.947 179.521 177.584 -0.017 0.000 1.188 90 A CA 2.319 54.344 52.037 -0.020 0.000 0.631 90 A CB -0.626 18.367 19.000 -0.011 0.000 0.822 90 A HN 0.506 nan 8.150 nan 0.000 0.447 91 D N -0.202 120.201 120.400 0.005 0.000 2.144 91 D HA -0.017 4.625 4.640 0.004 0.000 0.200 91 D C 2.241 178.561 176.300 0.033 0.000 0.978 91 D CA 1.425 55.435 54.000 0.016 0.000 0.833 91 D CB -0.425 40.391 40.800 0.026 0.000 0.961 91 D HN 0.435 nan 8.370 nan 0.000 0.470 92 A N 0.634 123.487 122.820 0.054 0.000 1.933 92 A HA -0.122 4.201 4.320 0.004 0.000 0.218 92 A C 2.528 180.196 177.584 0.140 0.000 1.175 92 A CA 1.031 53.145 52.037 0.128 0.000 0.628 92 A CB -0.671 18.398 19.000 0.116 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.275 119.667 119.914 0.046 0.000 2.358 93 V HA -0.214 3.909 4.120 0.004 0.000 0.246 93 V C 3.042 178.995 176.094 -0.235 0.000 1.047 93 V CA 1.846 64.071 62.300 -0.125 0.000 1.035 93 V CB -1.034 30.685 31.823 -0.172 0.000 0.658 93 V HN 0.611 nan 8.190 nan 0.000 0.452 94 A N -1.357 121.380 122.820 -0.139 0.000 1.933 94 A HA -0.280 4.043 4.320 0.004 0.000 0.218 94 A C 2.388 179.909 177.584 -0.106 0.000 1.175 94 A CA 2.041 53.998 52.037 -0.133 0.000 0.628 94 A CB -1.085 17.881 19.000 -0.057 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.904 117.666 118.600 -0.049 0.000 2.457 95 c HA 0.217 4.790 4.570 0.004 0.000 0.278 95 c C 3.149 177.169 174.090 -0.118 0.000 1.309 95 c CA 0.953 57.269 56.329 -0.021 0.000 1.735 95 c CB -1.250 41.296 42.510 0.060 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.319 123.052 122.820 -0.145 0.000 1.933 96 A HA -0.170 4.153 4.320 0.004 0.000 0.218 96 A C 2.190 179.681 177.584 -0.155 0.000 1.175 96 A CA 1.767 53.702 52.037 -0.171 0.000 0.628 96 A CB -0.533 18.062 19.000 -0.676 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.887 119.311 120.400 -0.337 0.000 2.057 97 K HA -0.159 4.163 4.320 0.004 0.000 0.206 97 K C 2.317 178.879 176.600 -0.062 0.000 1.050 97 K CA 1.492 57.545 56.287 -0.390 0.000 0.935 97 K CB -0.137 31.881 32.500 -0.803 0.000 0.715 97 K HN 0.343 nan 8.250 nan 0.000 0.439 98 R N 1.350 121.805 120.500 -0.075 0.000 2.096 98 R HA -0.095 4.247 4.340 0.004 0.000 0.235 98 R C 1.812 178.059 176.300 -0.089 0.000 1.127 98 R CA 1.343 57.451 56.100 0.013 0.000 0.968 98 R CB -0.757 29.590 30.300 0.079 0.000 0.861 98 R HN -0.028 nan 8.270 nan 0.000 0.440 99 V N 0.720 120.394 119.914 -0.400 0.000 2.343 99 V HA -0.227 3.895 4.120 0.004 0.000 0.247 99 V C 2.284 178.181 176.094 -0.328 0.000 1.051 99 V CA 1.818 63.617 62.300 -0.835 0.000 1.036 99 V CB -0.631 30.497 31.823 -1.159 0.000 0.654 99 V HN 0.463 nan 8.190 nan 0.000 0.451 100 V N -1.174 118.700 119.914 -0.067 0.000 3.305 100 V HA -0.051 4.072 4.120 0.004 0.000 0.269 100 V C 2.123 178.252 176.094 0.058 0.000 1.157 100 V CA 1.306 63.627 62.300 0.035 0.000 1.157 100 V CB -1.032 30.898 31.823 0.179 0.000 0.772 100 V HN 0.450 nan 8.190 nan 0.000 0.498 101 R N 0.406 120.958 120.500 0.087 0.000 2.307 101 R HA 0.112 4.455 4.340 0.004 0.000 0.199 101 R C 0.299 176.637 176.300 0.063 0.000 1.000 101 R CA 0.352 56.507 56.100 0.091 0.000 1.023 101 R CB -0.191 30.183 30.300 0.123 0.000 0.908 101 R HN 0.530 nan 8.270 nan 0.000 0.473 102 D N 0.152 120.586 120.400 0.056 0.000 2.383 102 D HA 0.054 4.697 4.640 0.004 0.000 0.248 102 D C -1.167 175.137 176.300 0.006 0.000 1.170 102 D CA -1.903 52.132 54.000 0.057 0.000 0.977 102 D CB 0.652 41.519 40.800 0.112 0.000 1.120 102 D HN -0.165 nan 8.370 nan 0.000 0.481 103 P HA -0.239 nan 4.420 nan 0.000 0.218 103 P C 0.749 178.030 177.300 -0.032 0.000 1.152 103 P CA 1.604 64.694 63.100 -0.017 0.000 0.857 103 P CB 0.328 32.017 31.700 -0.018 0.000 0.787 104 Q N -1.048 118.725 119.800 -0.046 0.000 2.269 104 Q HA 0.154 4.497 4.340 0.004 0.000 0.201 104 Q C 1.464 177.407 176.000 -0.095 0.000 0.946 104 Q CA 0.609 56.375 55.803 -0.062 0.000 0.877 104 Q CB -0.201 28.495 28.738 -0.070 0.000 0.963 104 Q HN 0.302 nan 8.270 nan 0.000 0.472 105 G N 1.436 110.176 108.800 -0.101 0.000 2.547 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.271 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.271 105 G C 0.490 175.274 174.900 -0.194 0.000 1.209 105 G CA 0.102 45.121 45.100 -0.134 0.000 0.959 105 G HN 0.325 nan 8.290 nan 0.000 0.563 106 I N 1.487 121.837 120.570 -0.368 0.000 2.567 106 I HA -0.002 4.170 4.170 0.004 0.000 0.257 106 I C 2.630 178.510 176.117 -0.394 0.000 1.184 106 I CA 1.913 62.882 61.300 -0.553 0.000 1.451 106 I CB -0.201 37.018 38.000 -1.301 0.000 1.089 106 I HN 0.489 nan 8.210 nan 0.000 0.441 107 R N 0.226 120.556 120.500 -0.283 0.000 2.285 107 R HA -0.035 4.308 4.340 0.004 0.000 0.213 107 R C 2.268 178.595 176.300 0.044 0.000 1.068 107 R CA 0.819 56.927 56.100 0.012 0.000 1.004 107 R CB -0.441 29.885 30.300 0.044 0.000 0.873 107 R HN 0.466 nan 8.270 nan 0.000 0.467 108 A N 0.673 123.449 122.820 -0.073 0.000 1.940 108 A HA -0.147 4.176 4.320 0.004 0.000 0.219 108 A C 0.384 177.877 177.584 -0.152 0.000 1.176 108 A CA 0.727 52.640 52.037 -0.206 0.000 0.631 108 A CB -0.250 18.448 19.000 -0.503 0.000 0.814 108 A HN 0.308 nan 8.150 nan 0.000 0.446 109 W N 0.402 121.705 121.300 0.006 0.000 2.387 109 W HA 0.357 5.019 4.660 0.004 0.000 0.310 109 W C 0.728 177.332 176.519 0.140 0.000 1.181 109 W CA -0.725 56.669 57.345 0.082 0.000 1.333 109 W CB 0.881 30.399 29.460 0.097 0.000 1.286 109 W HN 0.024 nan 8.180 nan 0.000 0.455 110 V N 3.897 123.981 119.914 0.283 0.000 2.469 110 V HA -0.333 3.790 4.120 0.004 0.000 0.251 110 V C 2.318 178.532 176.094 0.201 0.000 1.064 110 V CA 2.503 64.925 62.300 0.204 0.000 1.066 110 V CB -0.974 30.925 31.823 0.126 0.000 0.667 110 V HN 0.706 nan 8.190 nan 0.000 0.461 111 A N -1.100 121.864 122.820 0.240 0.000 2.019 111 A HA -0.274 4.049 4.320 0.004 0.000 0.219 111 A C 1.925 179.587 177.584 0.129 0.000 1.164 111 A CA 1.786 53.919 52.037 0.160 0.000 0.644 111 A CB -0.806 18.322 19.000 0.214 0.000 0.805 111 A HN 0.769 nan 8.150 nan 0.000 0.449 112 W N 0.670 122.011 121.300 0.068 0.000 2.381 112 W HA -0.145 4.517 4.660 0.005 0.000 0.301 112 W C 2.225 178.727 176.519 -0.029 0.000 1.205 112 W CA 1.786 59.133 57.345 0.004 0.000 1.285 112 W CB -0.104 29.368 29.460 0.020 0.000 1.133 112 W HN 0.247 nan 8.180 nan 0.000 0.521 113 R N 0.252 120.860 120.500 0.181 0.000 2.096 113 R HA -0.176 4.166 4.340 0.004 0.000 0.235 113 R C 1.958 178.138 176.300 -0.201 0.000 1.127 113 R CA 1.880 57.958 56.100 -0.037 0.000 0.968 113 R CB -0.687 29.688 30.300 0.125 0.000 0.861 113 R HN 0.197 nan 8.270 nan 0.000 0.440 114 N N 0.256 118.866 118.700 -0.150 0.000 2.171 114 N HA -0.099 4.644 4.740 0.004 0.000 0.184 114 N C 1.177 176.475 175.510 -0.353 0.000 1.021 114 N CA 1.186 54.111 53.050 -0.209 0.000 0.854 114 N CB 0.057 38.447 38.487 -0.161 0.000 0.994 114 N HN 0.230 nan 8.380 nan 0.000 0.426 115 R N -1.020 119.198 120.500 -0.469 0.000 2.476 115 R HA 0.370 4.712 4.340 0.004 0.000 0.276 115 R C 0.780 176.776 176.300 -0.507 0.000 0.941 115 R CA 0.065 55.771 56.100 -0.657 0.000 1.088 115 R CB -0.236 29.227 30.300 -1.396 0.000 1.216 115 R HN 0.228 nan 8.270 nan 0.000 0.533 116 c N 0.031 118.271 118.600 -0.599 0.000 2.878 116 c HA 0.186 4.759 4.570 0.004 0.000 0.490 116 c C 1.167 174.730 174.090 -0.879 0.000 1.339 116 c CA -0.284 55.637 56.329 -0.680 0.000 2.353 116 c CB 0.192 42.169 42.510 -0.888 0.000 3.174 116 c HN 0.416 nan 8.230 nan 0.000 0.569 117 Q N 2.173 121.192 119.800 -1.302 0.000 2.300 117 Q HA 0.041 4.383 4.340 0.004 0.000 0.280 117 Q C -0.067 175.662 176.000 -0.451 0.000 1.033 117 Q CA 0.863 56.032 55.803 -1.056 0.000 0.903 117 Q CB -0.117 28.077 28.738 -0.907 0.000 1.195 117 Q HN 0.664 nan 8.270 nan 0.000 0.386 118 N N 1.758 120.302 118.700 -0.261 0.000 2.725 118 N HA -0.224 4.518 4.740 0.004 0.000 0.249 118 N C -1.038 174.395 175.510 -0.128 0.000 1.103 118 N CA 0.428 53.395 53.050 -0.138 0.000 0.707 118 N CB -0.316 38.105 38.487 -0.109 0.000 1.043 118 N HN 0.524 nan 8.380 nan 0.000 0.553 119 R N 0.474 120.889 120.500 -0.142 0.000 2.873 119 R HA 0.277 4.620 4.340 0.004 0.000 0.264 119 R C -0.496 175.789 176.300 -0.024 0.000 1.026 119 R CA -0.726 55.321 56.100 -0.089 0.000 1.002 119 R CB 0.689 30.922 30.300 -0.111 0.000 1.174 119 R HN 0.014 nan 8.270 nan 0.000 0.488 120 D N 2.096 122.498 120.400 0.003 0.000 2.422 120 D HA 0.067 4.710 4.640 0.004 0.000 0.227 120 D C 0.816 177.162 176.300 0.077 0.000 1.190 120 D CA -0.149 53.868 54.000 0.028 0.000 0.905 120 D CB 0.809 41.614 40.800 0.009 0.000 1.034 120 D HN 0.345 nan 8.370 nan 0.000 0.507 121 V N 1.964 121.958 119.914 0.133 0.000 3.542 121 V HA 0.195 4.318 4.120 0.004 0.000 0.296 121 V C 1.928 178.174 176.094 0.254 0.000 1.364 121 V CA -0.097 62.381 62.300 0.296 0.000 1.118 121 V CB -0.430 31.599 31.823 0.344 0.000 0.972 121 V HN 0.280 nan 8.190 nan 0.000 0.430 122 R N 1.990 122.560 120.500 0.118 0.000 2.139 122 R HA -0.234 4.109 4.340 0.004 0.000 0.243 122 R C 2.383 178.712 176.300 0.048 0.000 1.145 122 R CA 2.193 58.344 56.100 0.086 0.000 0.976 122 R CB -0.488 29.840 30.300 0.047 0.000 0.866 122 R HN 0.876 nan 8.270 nan 0.000 0.449 123 Q N -0.318 119.453 119.800 -0.049 0.000 2.248 123 Q HA -0.219 4.124 4.340 0.004 0.000 0.208 123 Q C 1.098 177.006 176.000 -0.154 0.000 0.984 123 Q CA 1.707 57.419 55.803 -0.153 0.000 0.875 123 Q CB -0.515 28.054 28.738 -0.281 0.000 0.910 123 Q HN 0.436 nan 8.270 nan 0.000 0.433 124 Y N 0.974 121.326 120.300 0.087 0.000 2.421 124 Y HA -0.056 4.496 4.550 0.003 0.000 0.292 124 Y C 2.138 178.080 175.900 0.070 0.000 1.136 124 Y CA 1.067 59.229 58.100 0.102 0.000 1.255 124 Y CB 0.299 38.844 38.460 0.142 0.000 0.991 124 Y HN 0.241 nan 8.280 nan 0.000 0.552 125 V N -3.991 116.028 119.914 0.175 0.000 3.477 125 V HA 0.218 4.341 4.120 0.004 0.000 0.297 125 V C 0.313 176.446 176.094 0.066 0.000 1.433 125 V CA -0.389 61.979 62.300 0.112 0.000 1.052 125 V CB -0.098 31.793 31.823 0.113 0.000 0.895 125 V HN -0.083 nan 8.190 nan 0.000 0.438 126 Q N 2.084 121.913 119.800 0.048 0.000 2.274 126 Q HA 0.385 4.728 4.340 0.004 0.000 0.280 126 Q C 1.435 177.448 176.000 0.022 0.000 1.047 126 Q CA 1.377 57.197 55.803 0.027 0.000 0.907 126 Q CB 0.476 29.220 28.738 0.010 0.000 1.171 126 Q HN 1.006 nan 8.270 nan 0.000 0.381 127 G N 1.920 110.732 108.800 0.020 0.000 2.179 127 G HA2 -0.321 3.642 3.960 0.004 0.000 0.260 127 G HA3 -0.321 3.642 3.960 0.004 0.000 0.260 127 G C 0.740 175.650 174.900 0.017 0.000 0.977 127 G CA 0.220 45.330 45.100 0.016 0.000 0.641 127 G HN 0.664 nan 8.290 nan 0.000 0.533 128 c N 0.690 119.303 118.600 0.022 0.000 2.618 128 c HA 0.535 5.108 4.570 0.004 0.000 0.264 128 c C 2.313 176.413 174.090 0.017 0.000 1.334 128 c CA 0.520 56.860 56.329 0.018 0.000 1.731 128 c CB -0.968 41.554 42.510 0.020 0.000 1.852 128 c HN 2.068 nan 8.230 nan 0.000 0.566 129 G N 1.370 110.181 108.800 0.019 0.000 2.221 129 G HA2 -0.166 3.797 3.960 0.004 0.000 0.265 129 G HA3 -0.166 3.797 3.960 0.004 0.000 0.265 129 G C 0.052 174.964 174.900 0.020 0.000 1.041 129 G CA 0.628 45.738 45.100 0.017 0.000 0.807 129 G HN 0.903 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.026 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.318 62.300 0.030 0.000 1.235 130 V CB 0.000 31.844 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556