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 1gf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LSKWESGYNT 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 0.000 176.581 176.600 -0.031 0.000 0.988 1 K CA 0.000 56.229 56.287 -0.097 0.000 0.838 1 K CB 0.000 32.354 32.500 -0.243 0.000 1.064 2 V N 4.994 124.883 119.914 -0.041 0.000 2.313 2 V HA 0.417 4.540 4.120 0.005 0.000 0.278 2 V C -0.304 175.827 176.094 0.061 0.000 1.017 2 V CA -0.604 61.739 62.300 0.070 0.000 0.823 2 V CB 0.340 32.195 31.823 0.053 0.000 1.010 2 V HN 0.566 nan 8.190 nan 0.000 0.443 3 F N 2.335 122.304 119.950 0.032 0.000 2.450 3 F HA 0.273 4.802 4.527 0.004 0.000 0.339 3 F C 1.197 176.998 175.800 0.002 0.000 1.146 3 F CA 0.063 58.049 58.000 -0.023 0.000 1.267 3 F CB 0.682 39.612 39.000 -0.117 0.000 1.178 3 F HN 0.450 nan 8.300 nan 0.000 0.585 4 E N 1.452 121.745 120.200 0.154 0.000 2.319 4 E HA 0.168 4.521 4.350 0.005 0.000 0.268 4 E C 0.947 177.536 176.600 -0.017 0.000 1.050 4 E CA -0.625 55.832 56.400 0.094 0.000 0.878 4 E CB 1.303 31.033 29.700 0.050 0.000 1.066 4 E HN 0.555 nan 8.360 nan 0.000 0.406 5 R N 1.414 121.893 120.500 -0.034 0.000 2.143 5 R HA -0.245 4.097 4.340 0.005 0.000 0.239 5 R C 1.830 178.043 176.300 -0.146 0.000 1.126 5 R CA 2.505 58.501 56.100 -0.173 0.000 0.927 5 R CB -0.551 29.781 30.300 0.053 0.000 0.860 5 R HN 0.665 nan 8.270 nan 0.000 0.433 6 c N 0.542 119.117 118.600 -0.041 0.000 2.432 6 c HA -0.028 4.545 4.570 0.005 0.000 0.280 6 c C 2.554 176.634 174.090 -0.017 0.000 1.353 6 c CA 0.754 57.070 56.329 -0.023 0.000 1.766 6 c CB -0.897 41.614 42.510 0.002 0.000 1.924 6 c HN 0.674 nan 8.230 nan 0.000 0.509 7 E N 0.760 120.965 120.200 0.009 0.000 2.051 7 E HA -0.243 4.110 4.350 0.005 0.000 0.192 7 E C 2.067 178.718 176.600 0.085 0.000 0.991 7 E CA 1.196 57.640 56.400 0.072 0.000 0.799 7 E CB -0.211 29.561 29.700 0.119 0.000 0.748 7 E HN 0.498 nan 8.360 nan 0.000 0.449 8 L N 0.993 122.206 121.223 -0.016 0.000 2.046 8 L HA -0.065 4.278 4.340 0.005 0.000 0.208 8 L C 2.315 179.043 176.870 -0.237 0.000 1.077 8 L CA 2.155 56.805 54.840 -0.317 0.000 0.747 8 L CB -0.785 40.884 42.059 -0.649 0.000 0.896 8 L HN 0.199 nan 8.230 nan 0.000 0.432 9 A N -0.308 122.419 122.820 -0.154 0.000 1.908 9 A HA -0.246 4.076 4.320 0.005 0.000 0.218 9 A C 2.444 179.999 177.584 -0.048 0.000 1.181 9 A CA 2.014 54.005 52.037 -0.077 0.000 0.627 9 A CB -0.564 18.421 19.000 -0.025 0.000 0.818 9 A HN 0.521 nan 8.150 nan 0.000 0.445 10 R N -1.221 119.261 120.500 -0.031 0.000 2.090 10 R HA -0.056 4.287 4.340 0.005 0.000 0.228 10 R C 2.265 178.552 176.300 -0.021 0.000 1.110 10 R CA 1.617 57.709 56.100 -0.013 0.000 0.973 10 R CB -0.634 29.669 30.300 0.004 0.000 0.869 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 T N 1.727 116.264 114.554 -0.029 0.000 2.708 11 T HA -0.095 4.258 4.350 0.005 0.000 0.266 11 T C 1.883 176.530 174.700 -0.089 0.000 1.037 11 T CA 1.100 63.182 62.100 -0.030 0.000 1.146 11 T CB -0.135 68.735 68.868 0.003 0.000 0.865 11 T HN 0.121 nan 8.240 nan 0.000 0.435 12 L N 0.542 121.681 121.223 -0.139 0.000 2.056 12 L HA -0.050 4.293 4.340 0.005 0.000 0.207 12 L C 2.696 179.497 176.870 -0.116 0.000 1.078 12 L CA 1.270 56.012 54.840 -0.163 0.000 0.749 12 L CB -0.462 41.490 42.059 -0.179 0.000 0.901 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 K N 0.415 120.779 120.400 -0.060 0.000 2.063 13 K HA -0.184 4.139 4.320 0.005 0.000 0.208 13 K C 2.306 178.891 176.600 -0.026 0.000 1.048 13 K CA 1.374 57.647 56.287 -0.024 0.000 0.928 13 K CB 0.021 32.521 32.500 0.000 0.000 0.713 13 K HN 0.189 nan 8.250 nan 0.000 0.442 14 R N 0.215 120.698 120.500 -0.029 0.000 2.120 14 R HA -0.064 4.279 4.340 0.005 0.000 0.234 14 R C 1.945 178.224 176.300 -0.035 0.000 1.123 14 R CA 0.946 57.033 56.100 -0.022 0.000 0.975 14 R CB -0.153 30.140 30.300 -0.013 0.000 0.866 14 R HN 0.244 nan 8.270 nan 0.000 0.446 15 L N -0.105 121.079 121.223 -0.065 0.000 2.627 15 L HA 0.146 4.489 4.340 0.005 0.000 0.233 15 L C 0.904 177.707 176.870 -0.112 0.000 1.144 15 L CA 0.279 55.064 54.840 -0.092 0.000 0.892 15 L CB 0.181 42.165 42.059 -0.125 0.000 1.039 15 L HN 0.418 nan 8.230 nan 0.000 0.442 16 G N -0.592 108.166 108.800 -0.070 0.000 2.147 16 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 16 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 16 G C 0.780 175.663 174.900 -0.028 0.000 1.005 16 G CA 0.194 45.278 45.100 -0.028 0.000 0.713 16 G HN 0.152 nan 8.290 nan 0.000 0.515 17 M N 0.172 119.707 119.600 -0.109 0.000 2.514 17 M HA 0.133 4.616 4.480 0.005 0.000 0.258 17 M C 0.846 177.250 176.300 0.173 0.000 1.119 17 M CA 0.248 55.457 55.300 -0.152 0.000 1.111 17 M CB -0.408 31.855 32.600 -0.560 0.000 1.390 17 M HN 0.241 nan 8.290 nan 0.000 0.475 18 D N 1.268 121.751 120.400 0.138 0.000 2.348 18 D HA 0.291 4.934 4.640 0.005 0.000 0.259 18 D C 1.144 177.554 176.300 0.183 0.000 1.296 18 D CA 1.062 55.168 54.000 0.176 0.000 0.931 18 D CB 0.065 40.927 40.800 0.104 0.000 1.067 18 D HN 0.576 nan 8.370 nan 0.000 0.503 19 G N 3.728 112.658 108.800 0.217 0.000 2.157 19 G HA2 -0.330 3.633 3.960 0.005 0.000 0.248 19 G HA3 -0.330 3.633 3.960 0.005 0.000 0.248 19 G C 0.279 175.270 174.900 0.152 0.000 0.979 19 G CA 0.083 45.267 45.100 0.140 0.000 0.650 19 G HN 0.588 nan 8.290 nan 0.000 0.529 20 Y N 2.601 123.006 120.300 0.175 0.000 2.745 20 Y HA 0.333 4.885 4.550 0.005 0.000 0.335 20 Y C 1.499 177.471 175.900 0.121 0.000 1.212 20 Y CA 0.481 58.674 58.100 0.156 0.000 1.535 20 Y CB 0.320 38.905 38.460 0.209 0.000 1.220 20 Y HN 0.356 nan 8.280 nan 0.000 0.531 21 R N 4.139 124.348 120.500 -0.484 0.000 3.516 21 R HA -0.213 4.130 4.340 0.005 0.000 0.271 21 R C 1.031 177.246 176.300 -0.142 0.000 1.098 21 R CA 0.967 56.875 56.100 -0.320 0.000 0.732 21 R CB -2.234 27.887 30.300 -0.298 0.000 1.152 21 R HN 1.422 nan 8.270 nan 0.000 0.455 22 G N -0.556 108.188 108.800 -0.093 0.000 2.162 22 G HA2 -0.332 3.631 3.960 0.005 0.000 0.260 22 G HA3 -0.332 3.631 3.960 0.005 0.000 0.260 22 G C 0.280 175.137 174.900 -0.072 0.000 0.976 22 G CA 0.416 45.477 45.100 -0.065 0.000 0.655 22 G HN 0.441 nan 8.290 nan 0.000 0.533 23 I N 2.477 123.003 120.570 -0.073 0.000 2.304 23 I HA 0.388 4.561 4.170 0.005 0.000 0.291 23 I C 1.189 177.262 176.117 -0.073 0.000 1.018 23 I CA -0.215 60.960 61.300 -0.209 0.000 1.260 23 I CB 1.425 39.094 38.000 -0.552 0.000 1.390 23 I HN 0.316 nan 8.210 nan 0.000 0.475 24 S N 5.536 121.199 115.700 -0.061 0.000 2.584 24 S HA 0.108 4.581 4.470 0.005 0.000 0.270 24 S C 0.962 175.636 174.600 0.124 0.000 1.346 24 S CA -0.642 57.589 58.200 0.052 0.000 1.018 24 S CB 1.197 64.428 63.200 0.053 0.000 0.899 24 S HN 0.597 nan 8.310 nan 0.000 0.542 25 L N 2.165 123.513 121.223 0.208 0.000 2.079 25 L HA 0.029 4.372 4.340 0.005 0.000 0.210 25 L C 2.672 179.667 176.870 0.209 0.000 1.081 25 L CA 2.340 57.340 54.840 0.268 0.000 0.752 25 L CB -1.594 40.564 42.059 0.165 0.000 0.896 25 L HN 0.972 nan 8.230 nan 0.000 0.433 26 A N -0.815 122.098 122.820 0.154 0.000 1.978 26 A HA -0.222 4.101 4.320 0.005 0.000 0.220 26 A C 2.142 179.793 177.584 0.111 0.000 1.170 26 A CA 1.866 54.000 52.037 0.163 0.000 0.636 26 A CB -0.690 18.413 19.000 0.171 0.000 0.810 26 A HN 0.612 nan 8.150 nan 0.000 0.448 27 N N -1.127 117.619 118.700 0.076 0.000 2.171 27 N HA -0.157 4.585 4.740 0.005 0.000 0.184 27 N C 1.644 177.162 175.510 0.013 0.000 1.021 27 N CA 1.383 54.476 53.050 0.071 0.000 0.854 27 N CB -0.350 38.128 38.487 -0.015 0.000 0.994 27 N HN 0.778 nan 8.380 nan 0.000 0.426 28 W N 1.176 122.465 121.300 -0.018 0.000 2.363 28 W HA 0.010 4.672 4.660 0.004 0.000 0.296 28 W C 2.395 178.888 176.519 -0.043 0.000 1.212 28 W CA 0.109 57.397 57.345 -0.095 0.000 1.260 28 W CB -0.097 29.294 29.460 -0.114 0.000 1.131 28 W HN 0.008 nan 8.180 nan 0.000 0.530 29 M N -0.832 118.879 119.600 0.186 0.000 2.132 29 M HA -0.184 4.298 4.480 0.005 0.000 0.263 29 M C 2.218 178.452 176.300 -0.111 0.000 1.065 29 M CA 1.213 56.568 55.300 0.091 0.000 1.122 29 M CB -1.927 30.744 32.600 0.117 0.000 1.365 29 M HN 0.190 nan 8.290 nan 0.000 0.411 30 c N 0.654 119.010 118.600 -0.407 0.000 2.425 30 c HA -0.142 4.431 4.570 0.005 0.000 0.277 30 c C 2.806 176.865 174.090 -0.050 0.000 1.280 30 c CA 0.741 56.681 56.329 -0.647 0.000 1.744 30 c CB -1.256 40.958 42.510 -0.494 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 1.409 122.677 121.223 0.075 0.000 1.994 31 L HA -0.059 4.284 4.340 0.005 0.000 0.208 31 L C 2.647 179.568 176.870 0.086 0.000 1.071 31 L CA 2.723 57.626 54.840 0.105 0.000 0.745 31 L CB -0.992 41.039 42.059 -0.047 0.000 0.892 31 L HN 0.328 nan 8.230 nan 0.000 0.431 32 S N -0.338 115.450 115.700 0.145 0.000 2.370 32 S HA -0.248 4.225 4.470 0.005 0.000 0.226 32 S C 1.921 176.525 174.600 0.007 0.000 1.033 32 S CA 1.629 59.921 58.200 0.154 0.000 1.011 32 S CB -0.444 62.903 63.200 0.245 0.000 0.852 32 S HN 0.427 nan 8.310 nan 0.000 0.457 33 K N 0.908 121.246 120.400 -0.104 0.000 2.009 33 K HA -0.104 4.219 4.320 0.005 0.000 0.210 33 K C 1.588 177.845 176.600 -0.571 0.000 1.049 33 K CA 1.628 57.534 56.287 -0.636 0.000 0.929 33 K CB -0.674 31.496 32.500 -0.551 0.000 0.714 33 K HN 0.500 nan 8.250 nan 0.000 0.440 34 W N 1.123 122.361 121.300 -0.103 0.000 2.467 34 W HA 0.031 4.692 4.660 0.002 0.000 0.275 34 W C 2.074 178.579 176.519 -0.022 0.000 1.239 34 W CA 0.398 57.712 57.345 -0.053 0.000 1.266 34 W CB 0.205 29.646 29.460 -0.031 0.000 1.112 34 W HN 0.132 nan 8.180 nan 0.000 0.576 35 E N -0.451 119.832 120.200 0.138 0.000 2.076 35 E HA -0.095 4.258 4.350 0.005 0.000 0.190 35 E C 1.891 178.529 176.600 0.064 0.000 0.979 35 E CA 1.754 58.231 56.400 0.128 0.000 0.807 35 E CB -0.339 29.433 29.700 0.120 0.000 0.761 35 E HN 0.320 nan 8.360 nan 0.000 0.454 36 S N -2.488 113.203 115.700 -0.016 0.000 2.820 36 S HA 0.316 4.788 4.470 0.005 0.000 0.265 36 S C 1.210 175.746 174.600 -0.107 0.000 1.043 36 S CA 0.422 58.602 58.200 -0.034 0.000 1.245 36 S CB 0.913 64.104 63.200 -0.015 0.000 1.187 36 S HN 0.227 nan 8.310 nan 0.000 0.673 37 G N 1.554 110.200 108.800 -0.257 0.000 2.221 37 G HA2 -0.326 3.636 3.960 0.005 0.000 0.265 37 G HA3 -0.326 3.636 3.960 0.005 0.000 0.265 37 G C 0.265 174.988 174.900 -0.294 0.000 1.041 37 G CA 0.078 44.933 45.100 -0.409 0.000 0.807 37 G HN 1.049 nan 8.290 nan 0.000 0.502 38 Y N -3.083 117.179 120.300 -0.062 0.000 3.929 38 Y HA -0.261 4.293 4.550 0.006 0.000 0.225 38 Y C 0.992 176.922 175.900 0.050 0.000 1.200 38 Y CA 0.451 58.532 58.100 -0.032 0.000 1.791 38 Y CB -1.712 36.767 38.460 0.031 0.000 1.561 38 Y HN 0.603 nan 8.280 nan 0.000 0.657 39 N N 1.177 119.945 118.700 0.113 0.000 2.444 39 N HA 0.197 4.940 4.740 0.005 0.000 0.262 39 N C 0.839 176.385 175.510 0.060 0.000 0.974 39 N CA 0.247 53.352 53.050 0.092 0.000 0.933 39 N CB 1.301 39.812 38.487 0.041 0.000 1.137 39 N HN 0.203 nan 8.380 nan 0.000 0.498 40 T N 1.189 115.795 114.554 0.087 0.000 2.962 40 T HA -0.122 4.230 4.350 0.005 0.000 0.270 40 T C 1.081 175.813 174.700 0.053 0.000 1.088 40 T CA 0.901 63.033 62.100 0.053 0.000 1.127 40 T CB -0.150 68.773 68.868 0.091 0.000 0.883 40 T HN 0.688 nan 8.240 nan 0.000 0.493 41 R N 1.129 121.662 120.500 0.054 0.000 2.427 41 R HA 0.695 5.038 4.340 0.005 0.000 0.262 41 R C 0.723 177.061 176.300 0.064 0.000 0.943 41 R CA -0.134 56.005 56.100 0.064 0.000 1.081 41 R CB -0.147 30.183 30.300 0.049 0.000 1.166 41 R HN 0.307 nan 8.270 nan 0.000 0.534 42 A N 1.549 124.401 122.820 0.054 0.000 2.498 42 A HA 0.370 4.693 4.320 0.005 0.000 0.239 42 A C 0.215 177.826 177.584 0.046 0.000 1.068 42 A CA 0.320 52.383 52.037 0.043 0.000 0.766 42 A CB 0.210 19.231 19.000 0.034 0.000 1.003 42 A HN 0.492 nan 8.150 nan 0.000 0.497 43 T N -0.354 114.209 114.554 0.015 0.000 2.923 43 T HA 0.615 4.967 4.350 0.005 0.000 0.311 43 T C -0.976 173.704 174.700 -0.033 0.000 1.183 43 T CA -0.881 61.189 62.100 -0.050 0.000 1.020 43 T CB 1.560 70.385 68.868 -0.072 0.000 1.165 43 T HN 0.741 nan 8.240 nan 0.000 0.482 44 N N 0.619 119.282 118.700 -0.062 0.000 2.519 44 N HA 0.348 5.091 4.740 0.005 0.000 0.291 44 N C -1.880 173.642 175.510 0.020 0.000 1.107 44 N CA -0.695 52.357 53.050 0.004 0.000 0.904 44 N CB 1.424 39.926 38.487 0.024 0.000 1.500 44 N HN 0.832 nan 8.380 nan 0.000 0.510 45 Y N 3.020 123.281 120.300 -0.066 0.000 2.304 45 Y HA 0.450 5.002 4.550 0.003 0.000 0.328 45 Y C -0.489 175.400 175.900 -0.018 0.000 1.123 45 Y CA -0.515 57.553 58.100 -0.054 0.000 1.218 45 Y CB 0.811 39.248 38.460 -0.038 0.000 1.207 45 Y HN 0.471 nan 8.280 nan 0.000 0.495 46 N N 5.662 123.964 118.700 -0.664 0.000 2.609 46 N HA 0.206 4.949 4.740 0.005 0.000 0.234 46 N C 0.325 175.330 175.510 -0.842 0.000 1.001 46 N CA 0.211 52.947 53.050 -0.522 0.000 0.926 46 N CB 1.708 40.041 38.487 -0.256 0.000 1.130 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 1.872 124.276 122.820 -0.694 0.000 2.024 47 A HA -0.084 4.239 4.320 0.005 0.000 0.220 47 A C 2.052 179.512 177.584 -0.207 0.000 1.164 47 A CA 1.912 53.694 52.037 -0.425 0.000 0.643 47 A CB -0.529 18.421 19.000 -0.082 0.000 0.806 47 A HN 0.600 nan 8.150 nan 0.000 0.451 48 G N 0.380 109.076 108.800 -0.173 0.000 2.421 48 G HA2 -0.203 3.759 3.960 0.005 0.000 0.216 48 G HA3 -0.203 3.759 3.960 0.005 0.000 0.216 48 G C 1.068 175.918 174.900 -0.083 0.000 1.171 48 G CA 1.359 46.403 45.100 -0.093 0.000 0.775 48 G HN 0.699 nan 8.290 nan 0.000 0.543 49 D N -1.382 118.949 120.400 -0.114 0.000 2.479 49 D HA 0.058 4.700 4.640 0.005 0.000 0.218 49 D C 0.875 177.129 176.300 -0.077 0.000 1.177 49 D CA -0.505 53.448 54.000 -0.078 0.000 0.830 49 D CB -0.274 40.490 40.800 -0.061 0.000 1.014 49 D HN 0.269 nan 8.370 nan 0.000 0.503 50 R N 0.026 120.455 120.500 -0.118 0.000 3.758 50 R HA -0.151 4.191 4.340 0.005 0.000 0.299 50 R C -0.091 176.258 176.300 0.082 0.000 1.182 50 R CA 1.018 57.128 56.100 0.018 0.000 0.809 50 R CB -2.767 27.597 30.300 0.107 0.000 1.249 50 R HN 0.518 nan 8.270 nan 0.000 0.497 51 S N -1.160 114.513 115.700 -0.045 0.000 2.718 51 S HA 0.743 5.216 4.470 0.005 0.000 0.300 51 S C 0.068 174.704 174.600 0.061 0.000 1.117 51 S CA -0.577 57.644 58.200 0.036 0.000 1.002 51 S CB 2.861 66.055 63.200 -0.010 0.000 1.092 51 S HN 0.099 nan 8.310 nan 0.000 0.542 52 T N 1.504 116.122 114.554 0.107 0.000 2.893 52 T HA 0.488 4.841 4.350 0.005 0.000 0.293 52 T C -1.747 172.883 174.700 -0.116 0.000 1.027 52 T CA -0.739 61.339 62.100 -0.037 0.000 0.988 52 T CB 1.411 70.165 68.868 -0.190 0.000 1.043 52 T HN 0.640 nan 8.240 nan 0.000 0.461 53 D N 1.770 122.078 120.400 -0.152 0.000 2.198 53 D HA 0.384 5.027 4.640 0.005 0.000 0.245 53 D C -0.898 175.322 176.300 -0.134 0.000 1.079 53 D CA -0.029 53.977 54.000 0.010 0.000 0.854 53 D CB 1.246 42.104 40.800 0.096 0.000 1.148 53 D HN 0.438 nan 8.370 nan 0.000 0.456 54 Y N 0.275 120.680 120.300 0.176 0.000 2.409 54 Y HA 0.494 5.047 4.550 0.006 0.000 0.343 54 Y C 1.180 177.155 175.900 0.126 0.000 0.973 54 Y CA -0.371 57.812 58.100 0.139 0.000 1.064 54 Y CB 2.173 40.711 38.460 0.129 0.000 1.207 54 Y HN 0.652 nan 8.280 nan 0.000 0.452 55 G N 1.923 110.864 108.800 0.237 0.000 2.642 55 G HA2 -0.309 3.654 3.960 0.005 0.000 0.231 55 G HA3 -0.309 3.654 3.960 0.005 0.000 0.231 55 G C 0.617 175.522 174.900 0.009 0.000 1.338 55 G CA 0.006 45.172 45.100 0.111 0.000 0.883 55 G HN 0.871 nan 8.290 nan 0.000 0.570 56 I N -0.371 120.099 120.570 -0.167 0.000 2.454 56 I HA 0.056 4.228 4.170 0.005 0.000 0.254 56 I C 1.996 177.888 176.117 -0.374 0.000 1.156 56 I CA 1.708 62.802 61.300 -0.342 0.000 1.433 56 I CB -0.157 37.504 38.000 -0.565 0.000 1.082 56 I HN 0.405 nan 8.210 nan 0.000 0.432 57 F N 0.187 120.162 119.950 0.043 0.000 2.695 57 F HA 0.203 4.733 4.527 0.005 0.000 0.303 57 F C 0.584 176.502 175.800 0.197 0.000 1.091 57 F CA -0.517 57.489 58.000 0.009 0.000 1.300 57 F CB 0.220 39.222 39.000 0.003 0.000 1.071 57 F HN -0.051 nan 8.300 nan 0.000 0.578 58 Q N 1.362 121.354 119.800 0.321 0.000 2.443 58 Q HA -0.201 4.142 4.340 0.005 0.000 0.337 58 Q C -0.372 175.903 176.000 0.458 0.000 1.401 58 Q CA 0.650 56.653 55.803 0.333 0.000 0.943 58 Q CB -1.835 27.069 28.738 0.277 0.000 1.177 58 Q HN 0.529 nan 8.270 nan 0.000 0.394 59 I N 1.178 122.028 120.570 0.465 0.000 2.441 59 I HA 0.072 4.245 4.170 0.005 0.000 0.287 59 I C 1.268 177.655 176.117 0.449 0.000 1.049 59 I CA -0.005 61.552 61.300 0.428 0.000 1.381 59 I CB 0.610 38.829 38.000 0.365 0.000 1.409 59 I HN 0.167 nan 8.210 nan 0.000 0.523 60 N N 3.809 122.791 118.700 0.470 0.000 2.520 60 N HA 0.003 4.746 4.740 0.005 0.000 0.273 60 N C 1.023 176.798 175.510 0.442 0.000 1.155 60 N CA -0.030 53.285 53.050 0.441 0.000 0.967 60 N CB 1.253 39.983 38.487 0.405 0.000 1.092 60 N HN 0.712 nan 8.380 nan 0.000 0.457 61 S N 3.350 119.251 115.700 0.335 0.000 2.481 61 S HA -0.103 4.370 4.470 0.005 0.000 0.231 61 S C 1.750 176.359 174.600 0.015 0.000 0.996 61 S CA 0.362 58.702 58.200 0.233 0.000 0.942 61 S CB -0.019 63.369 63.200 0.313 0.000 0.768 61 S HN 0.708 nan 8.310 nan 0.000 0.520 62 R N 0.211 120.634 120.500 -0.128 0.000 2.120 62 R HA -0.075 4.267 4.340 0.005 0.000 0.234 62 R C 1.049 176.914 176.300 -0.726 0.000 1.123 62 R CA 1.776 57.563 56.100 -0.521 0.000 0.975 62 R CB -0.167 29.605 30.300 -0.880 0.000 0.866 62 R HN 0.656 nan 8.270 nan 0.000 0.446 63 Y N -4.064 116.059 120.300 -0.294 0.000 2.512 63 Y HA 0.197 4.749 4.550 0.004 0.000 0.268 63 Y C 1.106 176.529 175.900 -0.795 0.000 1.102 63 Y CA -0.668 57.026 58.100 -0.676 0.000 1.261 63 Y CB -0.072 37.713 38.460 -1.124 0.000 1.250 63 Y HN 0.001 nan 8.280 nan 0.000 0.506 64 W N 0.272 121.658 121.300 0.143 0.000 2.808 64 W HA 0.325 4.988 4.660 0.004 0.000 0.266 64 W C 0.486 177.015 176.519 0.017 0.000 1.247 64 W CA -0.056 57.331 57.345 0.069 0.000 1.440 64 W CB 0.324 29.842 29.460 0.096 0.000 1.040 64 W HN 0.024 nan 8.180 nan 0.000 0.606 65 c N -0.621 118.091 118.600 0.186 0.000 3.171 65 c HA 0.664 5.237 4.570 0.005 0.000 0.308 65 c C -0.678 173.416 174.090 0.006 0.000 1.334 65 c CA -1.351 55.022 56.329 0.072 0.000 1.473 65 c CB 1.024 43.565 42.510 0.053 0.000 1.866 65 c HN 0.146 nan 8.230 nan 0.000 0.465 66 N N 0.908 119.589 118.700 -0.032 0.000 2.419 66 N HA 0.492 5.235 4.740 0.005 0.000 0.277 66 N C 0.024 175.504 175.510 -0.050 0.000 1.006 66 N CA -0.094 52.936 53.050 -0.034 0.000 0.923 66 N CB 1.098 39.567 38.487 -0.030 0.000 1.140 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 1.971 122.363 120.400 -0.014 0.000 2.469 67 D HA 0.190 4.833 4.640 0.005 0.000 0.213 67 D C 1.134 177.450 176.300 0.026 0.000 1.135 67 D CA 0.178 54.180 54.000 0.003 0.000 0.834 67 D CB -0.395 40.463 40.800 0.096 0.000 1.009 67 D HN 0.680 nan 8.370 nan 0.000 0.507 68 G N 2.000 110.808 108.800 0.014 0.000 2.205 68 G HA2 -0.417 3.546 3.960 0.005 0.000 0.269 68 G HA3 -0.417 3.546 3.960 0.005 0.000 0.269 68 G C 0.827 175.739 174.900 0.020 0.000 0.977 68 G CA 1.045 46.152 45.100 0.011 0.000 0.652 68 G HN 0.637 nan 8.290 nan 0.000 0.539 69 K N -0.696 119.728 120.400 0.040 0.000 2.469 69 K HA 0.389 4.711 4.320 0.005 0.000 0.204 69 K C -0.077 176.558 176.600 0.058 0.000 1.047 69 K CA 0.125 56.439 56.287 0.044 0.000 1.072 69 K CB 0.577 33.104 32.500 0.045 0.000 0.863 69 K HN 0.155 nan 8.250 nan 0.000 0.530 70 T N 3.599 118.181 114.554 0.046 0.000 2.756 70 T HA 0.306 4.659 4.350 0.005 0.000 0.290 70 T C -2.681 172.013 174.700 -0.011 0.000 0.985 70 T CA -1.673 60.446 62.100 0.031 0.000 0.955 70 T CB 1.411 70.292 68.868 0.021 0.000 0.930 70 T HN -0.005 nan 8.240 nan 0.000 0.451 71 P HA 0.186 nan 4.420 nan 0.000 0.261 71 P C 1.105 178.371 177.300 -0.057 0.000 1.183 71 P CA 0.672 63.756 63.100 -0.026 0.000 0.761 71 P CB 0.138 31.828 31.700 -0.017 0.000 0.785 72 G N 2.437 111.205 108.800 -0.053 0.000 2.212 72 G HA2 -0.216 3.746 3.960 0.005 0.000 0.267 72 G HA3 -0.216 3.746 3.960 0.005 0.000 0.267 72 G C 0.555 175.390 174.900 -0.109 0.000 1.002 72 G CA 0.129 45.187 45.100 -0.069 0.000 0.729 72 G HN 0.860 nan 8.290 nan 0.000 0.517 73 A N -1.149 121.599 122.820 -0.120 0.000 2.406 73 A HA 0.772 5.094 4.320 0.005 0.000 0.243 73 A C 0.927 178.421 177.584 -0.150 0.000 1.082 73 A CA 0.463 52.396 52.037 -0.175 0.000 0.786 73 A CB 0.789 19.706 19.000 -0.138 0.000 1.029 73 A HN 1.848 nan 8.150 nan 0.000 0.495 74 V N -1.140 118.658 119.914 -0.193 0.000 3.204 74 V HA 0.784 4.907 4.120 0.005 0.000 0.316 74 V C -0.258 175.731 176.094 -0.175 0.000 1.160 74 V CA -0.808 61.394 62.300 -0.164 0.000 1.044 74 V CB 2.010 33.737 31.823 -0.161 0.000 1.136 74 V HN 0.858 nan 8.190 nan 0.000 0.455 75 N N -0.077 118.504 118.700 -0.198 0.000 2.752 75 N HA 0.516 5.259 4.740 0.005 0.000 0.260 75 N C 0.458 175.740 175.510 -0.379 0.000 1.562 75 N CA 0.221 53.145 53.050 -0.209 0.000 0.788 75 N CB 1.019 39.406 38.487 -0.167 0.000 1.192 75 N HN 1.015 nan 8.380 nan 0.000 0.503 76 A N 0.288 122.950 122.820 -0.262 0.000 1.972 76 A HA -0.091 4.231 4.320 0.005 0.000 0.219 76 A C 1.815 179.394 177.584 -0.008 0.000 1.169 76 A CA 1.222 53.152 52.037 -0.177 0.000 0.635 76 A CB -0.464 18.429 19.000 -0.178 0.000 0.810 76 A HN 0.652 nan 8.150 nan 0.000 0.446 77 c N -1.852 116.815 118.600 0.112 0.000 2.618 77 c HA 0.230 4.803 4.570 0.005 0.000 0.264 77 c C 0.602 174.783 174.090 0.152 0.000 1.334 77 c CA 0.041 56.480 56.329 0.184 0.000 1.731 77 c CB -1.957 40.683 42.510 0.217 0.000 1.852 77 c HN 0.794 nan 8.230 nan 0.000 0.566 78 H N -0.637 118.488 119.070 0.091 0.000 2.677 78 H HA -0.138 4.420 4.556 0.005 0.000 0.321 78 H C -0.469 174.886 175.328 0.045 0.000 1.171 78 H CA 0.562 56.642 56.048 0.054 0.000 1.139 78 H CB -1.647 28.141 29.762 0.044 0.000 1.515 78 H HN 0.473 nan 8.280 nan 0.000 0.423 79 L N -0.340 120.929 121.223 0.076 0.000 2.424 79 L HA 0.446 4.789 4.340 0.005 0.000 0.258 79 L C 0.311 177.186 176.870 0.008 0.000 0.995 79 L CA -0.975 53.896 54.840 0.052 0.000 0.821 79 L CB 2.189 44.282 42.059 0.057 0.000 1.383 79 L HN 0.249 nan 8.230 nan 0.000 0.410 80 S N -0.250 115.443 115.700 -0.011 0.000 2.580 80 S HA 0.075 4.548 4.470 0.005 0.000 0.274 80 S C 1.082 175.616 174.600 -0.110 0.000 1.329 80 S CA -0.636 57.533 58.200 -0.051 0.000 1.036 80 S CB 1.028 64.203 63.200 -0.041 0.000 0.919 80 S HN 0.720 nan 8.310 nan 0.000 0.515 81 c N 3.434 121.900 118.600 -0.224 0.000 2.419 81 c HA -0.015 4.557 4.570 0.005 0.000 0.283 81 c C 3.027 176.877 174.090 -0.400 0.000 1.373 81 c CA 0.986 57.030 56.329 -0.475 0.000 1.781 81 c CB -1.943 39.902 42.510 -1.108 0.000 1.886 81 c HN 1.005 nan 8.230 nan 0.000 0.520 82 S N 1.166 116.733 115.700 -0.223 0.000 2.400 82 S HA -0.137 4.336 4.470 0.005 0.000 0.232 82 S C 2.025 176.594 174.600 -0.050 0.000 1.025 82 S CA 1.492 59.631 58.200 -0.102 0.000 0.993 82 S CB -0.251 62.917 63.200 -0.053 0.000 0.808 82 S HN 0.641 nan 8.310 nan 0.000 0.478 83 A N 1.011 123.803 122.820 -0.046 0.000 2.070 83 A HA 0.121 4.443 4.320 0.005 0.000 0.220 83 A C 1.885 179.476 177.584 0.012 0.000 1.159 83 A CA 1.072 53.105 52.037 -0.007 0.000 0.656 83 A CB -0.550 18.453 19.000 0.004 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.936 120.289 121.223 0.005 0.000 2.612 84 L HA 0.195 4.538 4.340 0.005 0.000 0.230 84 L C 0.766 177.684 176.870 0.080 0.000 1.140 84 L CA 0.075 54.951 54.840 0.060 0.000 0.896 84 L CB -0.053 42.071 42.059 0.108 0.000 1.065 84 L HN 0.314 nan 8.230 nan 0.000 0.447 85 L N -0.752 120.506 121.223 0.058 0.000 3.014 85 L HA 0.243 4.586 4.340 0.005 0.000 0.263 85 L C 0.360 177.258 176.870 0.048 0.000 1.207 85 L CA -0.099 54.787 54.840 0.077 0.000 1.017 85 L CB 0.391 42.511 42.059 0.101 0.000 1.360 85 L HN 0.269 nan 8.230 nan 0.000 0.560 86 Q N -0.039 119.782 119.800 0.036 0.000 2.260 86 Q HA 0.070 4.413 4.340 0.005 0.000 0.242 86 Q C 0.124 176.143 176.000 0.033 0.000 0.932 86 Q CA -0.518 55.301 55.803 0.027 0.000 0.891 86 Q CB 1.654 30.406 28.738 0.023 0.000 1.222 86 Q HN 0.017 nan 8.270 nan 0.000 0.453 87 D N 0.380 120.789 120.400 0.015 0.000 2.144 87 D HA -0.114 4.529 4.640 0.005 0.000 0.200 87 D C 0.221 176.546 176.300 0.043 0.000 0.978 87 D CA 0.986 54.985 54.000 -0.002 0.000 0.833 87 D CB 0.089 40.857 40.800 -0.053 0.000 0.961 87 D HN 0.374 nan 8.370 nan 0.000 0.470 88 N N 1.125 119.848 118.700 0.038 0.000 2.442 88 N HA 0.013 4.756 4.740 0.005 0.000 0.265 88 N C 0.865 176.416 175.510 0.068 0.000 1.138 88 N CA -0.084 53.002 53.050 0.060 0.000 0.956 88 N CB 0.876 39.380 38.487 0.029 0.000 1.067 88 N HN 0.126 nan 8.380 nan 0.000 0.474 89 I N 1.461 122.084 120.570 0.089 0.000 3.810 89 I HA 0.198 4.371 4.170 0.005 0.000 0.322 89 I C 1.563 177.686 176.117 0.011 0.000 1.288 89 I CA -0.283 61.033 61.300 0.026 0.000 1.143 89 I CB 0.050 38.015 38.000 -0.059 0.000 1.012 89 I HN 0.349 nan 8.210 nan 0.000 0.423 90 A N 2.060 124.886 122.820 0.011 0.000 1.892 90 A HA -0.226 4.097 4.320 0.005 0.000 0.218 90 A C 1.946 179.528 177.584 -0.004 0.000 1.188 90 A CA 2.318 54.349 52.037 -0.008 0.000 0.631 90 A CB -0.617 18.379 19.000 -0.006 0.000 0.822 90 A HN 0.519 nan 8.150 nan 0.000 0.447 91 D N -0.132 120.278 120.400 0.016 0.000 2.144 91 D HA -0.010 4.633 4.640 0.005 0.000 0.200 91 D C 2.218 178.548 176.300 0.051 0.000 0.978 91 D CA 1.374 55.390 54.000 0.027 0.000 0.833 91 D CB -0.416 40.403 40.800 0.032 0.000 0.961 91 D HN 0.448 nan 8.370 nan 0.000 0.470 92 A N 0.773 123.641 122.820 0.079 0.000 1.933 92 A HA -0.115 4.208 4.320 0.005 0.000 0.218 92 A C 2.531 180.254 177.584 0.232 0.000 1.175 92 A CA 0.961 53.104 52.037 0.176 0.000 0.628 92 A CB -0.673 18.402 19.000 0.126 0.000 0.814 92 A HN 0.132 nan 8.150 nan 0.000 0.444 93 V N -0.247 119.743 119.914 0.126 0.000 2.358 93 V HA -0.220 3.903 4.120 0.005 0.000 0.246 93 V C 3.046 179.008 176.094 -0.220 0.000 1.047 93 V CA 1.819 64.062 62.300 -0.096 0.000 1.035 93 V CB -1.041 30.691 31.823 -0.151 0.000 0.658 93 V HN 0.616 nan 8.190 nan 0.000 0.452 94 A N -1.258 121.492 122.820 -0.117 0.000 1.902 94 A HA -0.297 4.026 4.320 0.005 0.000 0.217 94 A C 2.415 179.951 177.584 -0.081 0.000 1.181 94 A CA 2.175 54.147 52.037 -0.109 0.000 0.623 94 A CB -1.196 17.783 19.000 -0.035 0.000 0.818 94 A HN 0.599 nan 8.150 nan 0.000 0.443 95 c N -0.878 117.709 118.600 -0.021 0.000 2.446 95 c HA 0.141 4.714 4.570 0.005 0.000 0.277 95 c C 3.203 177.241 174.090 -0.087 0.000 1.275 95 c CA 1.086 57.422 56.329 0.011 0.000 1.727 95 c CB -1.308 41.257 42.510 0.092 0.000 2.010 95 c HN 0.679 nan 8.230 nan 0.000 0.486 96 A N 0.245 122.981 122.820 -0.141 0.000 1.940 96 A HA -0.204 4.118 4.320 0.005 0.000 0.219 96 A C 2.189 179.688 177.584 -0.141 0.000 1.176 96 A CA 1.916 53.835 52.037 -0.197 0.000 0.631 96 A CB -0.572 17.943 19.000 -0.809 0.000 0.814 96 A HN 0.769 nan 8.150 nan 0.000 0.446 97 K N -0.974 119.248 120.400 -0.296 0.000 2.057 97 K HA -0.172 4.151 4.320 0.005 0.000 0.207 97 K C 2.329 178.942 176.600 0.020 0.000 1.049 97 K CA 1.507 57.626 56.287 -0.279 0.000 0.931 97 K CB -0.152 31.937 32.500 -0.684 0.000 0.714 97 K HN 0.349 nan 8.250 nan 0.000 0.440 98 R N 1.436 121.924 120.500 -0.020 0.000 2.091 98 R HA -0.114 4.229 4.340 0.005 0.000 0.238 98 R C 1.860 178.144 176.300 -0.027 0.000 1.136 98 R CA 1.425 57.562 56.100 0.061 0.000 0.959 98 R CB -0.824 29.550 30.300 0.125 0.000 0.856 98 R HN -0.022 nan 8.270 nan 0.000 0.437 99 V N 0.662 120.376 119.914 -0.334 0.000 2.255 99 V HA -0.252 3.871 4.120 0.005 0.000 0.247 99 V C 2.287 178.215 176.094 -0.278 0.000 1.051 99 V CA 1.975 63.818 62.300 -0.761 0.000 1.018 99 V CB -0.756 30.426 31.823 -1.067 0.000 0.641 99 V HN 0.467 nan 8.190 nan 0.000 0.445 100 V N -1.459 118.432 119.914 -0.037 0.000 3.305 100 V HA -0.032 4.091 4.120 0.005 0.000 0.269 100 V C 2.140 178.278 176.094 0.073 0.000 1.157 100 V CA 1.279 63.611 62.300 0.054 0.000 1.157 100 V CB -1.055 30.886 31.823 0.196 0.000 0.772 100 V HN 0.424 nan 8.190 nan 0.000 0.498 101 R N 0.368 120.933 120.500 0.109 0.000 2.276 101 R HA 0.084 4.427 4.340 0.005 0.000 0.203 101 R C 0.275 176.609 176.300 0.056 0.000 1.017 101 R CA 0.439 56.595 56.100 0.093 0.000 1.010 101 R CB -0.126 30.254 30.300 0.133 0.000 0.900 101 R HN 0.547 nan 8.270 nan 0.000 0.469 102 D N -0.208 120.224 120.400 0.054 0.000 2.377 102 D HA 0.079 4.721 4.640 0.005 0.000 0.245 102 D C -1.427 174.872 176.300 -0.001 0.000 1.196 102 D CA -1.930 52.099 54.000 0.049 0.000 0.962 102 D CB 0.569 41.431 40.800 0.103 0.000 1.127 102 D HN -0.252 nan 8.370 nan 0.000 0.471 103 P HA -0.209 nan 4.420 nan 0.000 0.217 103 P C 0.986 178.259 177.300 -0.045 0.000 1.162 103 P CA 1.688 64.773 63.100 -0.025 0.000 0.901 103 P CB 0.189 31.877 31.700 -0.021 0.000 0.793 104 Q N -1.188 118.578 119.800 -0.057 0.000 2.226 104 Q HA -0.002 4.340 4.340 0.005 0.000 0.204 104 Q C 1.482 177.409 176.000 -0.122 0.000 0.975 104 Q CA 0.915 56.669 55.803 -0.081 0.000 0.866 104 Q CB -0.604 28.078 28.738 -0.093 0.000 0.915 104 Q HN 0.292 nan 8.270 nan 0.000 0.440 105 G N 1.215 109.941 108.800 -0.124 0.000 2.547 105 G HA2 -0.373 3.590 3.960 0.005 0.000 0.271 105 G HA3 -0.373 3.590 3.960 0.005 0.000 0.271 105 G C 0.489 175.253 174.900 -0.226 0.000 1.209 105 G CA 0.116 45.120 45.100 -0.159 0.000 0.959 105 G HN 0.328 nan 8.290 nan 0.000 0.563 106 I N 1.736 122.061 120.570 -0.408 0.000 2.567 106 I HA -0.010 4.163 4.170 0.005 0.000 0.257 106 I C 2.601 178.414 176.117 -0.507 0.000 1.184 106 I CA 1.852 62.781 61.300 -0.618 0.000 1.451 106 I CB -0.279 36.941 38.000 -1.300 0.000 1.089 106 I HN 0.487 nan 8.210 nan 0.000 0.441 107 R N 0.136 120.408 120.500 -0.380 0.000 2.328 107 R HA 0.010 4.353 4.340 0.005 0.000 0.207 107 R C 2.244 178.540 176.300 -0.007 0.000 1.056 107 R CA 0.736 56.794 56.100 -0.070 0.000 1.016 107 R CB -0.422 29.874 30.300 -0.006 0.000 0.872 107 R HN 0.441 nan 8.270 nan 0.000 0.471 108 A N 0.812 123.551 122.820 -0.134 0.000 1.986 108 A HA -0.146 4.177 4.320 0.005 0.000 0.220 108 A C 0.392 177.830 177.584 -0.244 0.000 1.171 108 A CA 0.747 52.608 52.037 -0.295 0.000 0.640 108 A CB -0.232 18.374 19.000 -0.657 0.000 0.811 108 A HN 0.305 nan 8.150 nan 0.000 0.451 109 W N 0.151 121.454 121.300 0.004 0.000 2.342 109 W HA 0.376 5.038 4.660 0.004 0.000 0.310 109 W C 0.710 177.317 176.519 0.147 0.000 1.128 109 W CA -0.772 56.626 57.345 0.088 0.000 1.322 109 W CB 1.000 30.529 29.460 0.115 0.000 1.251 109 W HN 0.002 nan 8.180 nan 0.000 0.439 110 V N 3.829 123.912 119.914 0.281 0.000 2.490 110 V HA -0.326 3.797 4.120 0.005 0.000 0.250 110 V C 2.316 178.535 176.094 0.207 0.000 1.061 110 V CA 2.484 64.907 62.300 0.205 0.000 1.064 110 V CB -1.007 30.893 31.823 0.128 0.000 0.670 110 V HN 0.723 nan 8.190 nan 0.000 0.461 111 A N -0.924 122.047 122.820 0.251 0.000 1.978 111 A HA -0.287 4.036 4.320 0.005 0.000 0.220 111 A C 1.941 179.614 177.584 0.148 0.000 1.170 111 A CA 1.927 54.070 52.037 0.177 0.000 0.636 111 A CB -0.845 18.294 19.000 0.231 0.000 0.810 111 A HN 0.764 nan 8.150 nan 0.000 0.448 112 W N 0.601 121.955 121.300 0.089 0.000 2.381 112 W HA -0.161 4.502 4.660 0.005 0.000 0.301 112 W C 2.273 178.783 176.519 -0.016 0.000 1.205 112 W CA 1.877 59.235 57.345 0.022 0.000 1.285 112 W CB -0.117 29.369 29.460 0.042 0.000 1.133 112 W HN 0.247 nan 8.180 nan 0.000 0.521 113 R N 0.268 120.897 120.500 0.215 0.000 2.081 113 R HA -0.187 4.155 4.340 0.005 0.000 0.235 113 R C 1.992 178.179 176.300 -0.189 0.000 1.131 113 R CA 1.983 58.080 56.100 -0.005 0.000 0.960 113 R CB -0.750 29.640 30.300 0.151 0.000 0.856 113 R HN 0.195 nan 8.270 nan 0.000 0.436 114 N N 0.288 118.908 118.700 -0.133 0.000 2.106 114 N HA -0.117 4.626 4.740 0.005 0.000 0.188 114 N C 1.231 176.542 175.510 -0.331 0.000 1.029 114 N CA 1.260 54.193 53.050 -0.194 0.000 0.848 114 N CB -0.011 38.386 38.487 -0.151 0.000 1.007 114 N HN 0.237 nan 8.380 nan 0.000 0.423 115 R N -0.933 119.307 120.500 -0.434 0.000 2.437 115 R HA 0.364 4.706 4.340 0.005 0.000 0.257 115 R C 0.748 176.750 176.300 -0.496 0.000 0.927 115 R CA 0.089 55.821 56.100 -0.613 0.000 1.078 115 R CB -0.201 29.357 30.300 -1.237 0.000 1.161 115 R HN 0.251 nan 8.270 nan 0.000 0.529 116 c N -0.138 118.095 118.600 -0.612 0.000 3.054 116 c HA 0.184 4.756 4.570 0.005 0.000 0.527 116 c C 1.115 174.661 174.090 -0.907 0.000 1.347 116 c CA -0.353 55.550 56.329 -0.711 0.000 2.453 116 c CB 0.240 42.196 42.510 -0.924 0.000 3.406 116 c HN 0.414 nan 8.230 nan 0.000 0.562 117 Q N 2.183 121.202 119.800 -1.302 0.000 2.300 117 Q HA 0.060 4.402 4.340 0.005 0.000 0.280 117 Q C -0.048 175.686 176.000 -0.443 0.000 1.033 117 Q CA 0.883 56.058 55.803 -1.047 0.000 0.903 117 Q CB -0.097 28.123 28.738 -0.862 0.000 1.195 117 Q HN 0.660 nan 8.270 nan 0.000 0.386 118 N N 1.673 120.220 118.700 -0.254 0.000 2.714 118 N HA -0.222 4.521 4.740 0.005 0.000 0.250 118 N C -1.039 174.397 175.510 -0.123 0.000 1.117 118 N CA 0.482 53.453 53.050 -0.132 0.000 0.719 118 N CB -0.335 38.090 38.487 -0.104 0.000 1.081 118 N HN 0.530 nan 8.380 nan 0.000 0.557 119 R N 0.418 120.832 120.500 -0.142 0.000 2.902 119 R HA 0.291 4.634 4.340 0.005 0.000 0.258 119 R C -0.512 175.776 176.300 -0.021 0.000 1.071 119 R CA -0.736 55.311 56.100 -0.088 0.000 1.024 119 R CB 0.673 30.905 30.300 -0.113 0.000 1.184 119 R HN 0.003 nan 8.270 nan 0.000 0.492 120 D N 2.064 122.472 120.400 0.014 0.000 2.422 120 D HA 0.072 4.715 4.640 0.005 0.000 0.227 120 D C 0.750 177.114 176.300 0.106 0.000 1.190 120 D CA -0.178 53.847 54.000 0.043 0.000 0.905 120 D CB 0.784 41.599 40.800 0.025 0.000 1.034 120 D HN 0.345 nan 8.370 nan 0.000 0.507 121 V N 1.963 121.970 119.914 0.154 0.000 3.444 121 V HA 0.221 4.344 4.120 0.005 0.000 0.308 121 V C 1.848 178.121 176.094 0.298 0.000 1.371 121 V CA -0.141 62.358 62.300 0.330 0.000 1.141 121 V CB -0.426 31.575 31.823 0.296 0.000 1.037 121 V HN 0.269 nan 8.190 nan 0.000 0.433 122 R N 1.902 122.491 120.500 0.148 0.000 2.105 122 R HA -0.205 4.138 4.340 0.005 0.000 0.239 122 R C 2.417 178.765 176.300 0.079 0.000 1.135 122 R CA 2.145 58.308 56.100 0.104 0.000 0.967 122 R CB -0.456 29.879 30.300 0.058 0.000 0.861 122 R HN 0.862 nan 8.270 nan 0.000 0.442 123 Q N -0.078 119.725 119.800 0.004 0.000 2.248 123 Q HA -0.228 4.115 4.340 0.005 0.000 0.208 123 Q C 1.156 177.078 176.000 -0.130 0.000 0.984 123 Q CA 1.676 57.414 55.803 -0.109 0.000 0.875 123 Q CB -0.459 28.137 28.738 -0.236 0.000 0.910 123 Q HN 0.461 nan 8.270 nan 0.000 0.433 124 Y N 1.137 121.485 120.300 0.079 0.000 2.352 124 Y HA -0.072 4.481 4.550 0.004 0.000 0.292 124 Y C 2.215 178.152 175.900 0.063 0.000 1.136 124 Y CA 1.226 59.381 58.100 0.092 0.000 1.227 124 Y CB 0.417 38.953 38.460 0.127 0.000 0.991 124 Y HN 0.239 nan 8.280 nan 0.000 0.545 125 V N -3.781 116.238 119.914 0.174 0.000 3.477 125 V HA 0.231 4.354 4.120 0.005 0.000 0.297 125 V C 0.197 176.330 176.094 0.065 0.000 1.433 125 V CA -0.415 61.950 62.300 0.109 0.000 1.052 125 V CB -0.118 31.770 31.823 0.108 0.000 0.895 125 V HN -0.081 nan 8.190 nan 0.000 0.438 126 Q N 1.992 121.822 119.800 0.050 0.000 2.300 126 Q HA 0.415 4.758 4.340 0.005 0.000 0.280 126 Q C 1.415 177.428 176.000 0.022 0.000 1.033 126 Q CA 1.301 57.122 55.803 0.029 0.000 0.903 126 Q CB 0.589 29.336 28.738 0.014 0.000 1.195 126 Q HN 0.994 nan 8.270 nan 0.000 0.386 127 G N 1.719 110.531 108.800 0.020 0.000 2.179 127 G HA2 -0.314 3.649 3.960 0.005 0.000 0.260 127 G HA3 -0.314 3.649 3.960 0.005 0.000 0.260 127 G C 0.699 175.609 174.900 0.016 0.000 0.977 127 G CA 0.191 45.300 45.100 0.015 0.000 0.641 127 G HN 0.657 nan 8.290 nan 0.000 0.533 128 c N 0.847 119.459 118.600 0.020 0.000 2.697 128 c HA 0.554 5.127 4.570 0.005 0.000 0.267 128 c C 2.275 176.375 174.090 0.016 0.000 1.278 128 c CA 0.411 56.751 56.329 0.017 0.000 1.708 128 c CB -0.925 41.596 42.510 0.018 0.000 1.860 128 c HN 2.075 nan 8.230 nan 0.000 0.589 129 G N 1.454 110.265 108.800 0.018 0.000 2.221 129 G HA2 -0.158 3.804 3.960 0.005 0.000 0.265 129 G HA3 -0.158 3.804 3.960 0.005 0.000 0.265 129 G C 0.021 174.932 174.900 0.019 0.000 1.041 129 G CA 0.633 45.743 45.100 0.017 0.000 0.807 129 G HN 0.921 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556