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 1gf7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVT 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 0.000 176.576 176.600 -0.040 0.000 0.988 1 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 1 K CB 0.000 32.360 32.500 -0.233 0.000 1.064 2 V N 5.064 124.945 119.914 -0.055 0.000 2.313 2 V HA 0.418 4.541 4.120 0.005 0.000 0.278 2 V C -0.310 175.798 176.094 0.023 0.000 1.017 2 V CA -0.601 61.731 62.300 0.052 0.000 0.823 2 V CB 0.345 32.194 31.823 0.045 0.000 1.010 2 V HN 0.569 nan 8.190 nan 0.000 0.443 3 F N 2.472 122.432 119.950 0.017 0.000 2.459 3 F HA 0.262 4.792 4.527 0.004 0.000 0.346 3 F C 1.203 176.987 175.800 -0.028 0.000 1.128 3 F CA 0.125 58.100 58.000 -0.042 0.000 1.268 3 F CB 0.663 39.581 39.000 -0.137 0.000 1.161 3 F HN 0.463 nan 8.300 nan 0.000 0.583 4 E N 1.817 122.090 120.200 0.122 0.000 2.318 4 E HA 0.169 4.522 4.350 0.005 0.000 0.265 4 E C 0.964 177.542 176.600 -0.036 0.000 1.069 4 E CA -0.626 55.816 56.400 0.070 0.000 0.893 4 E CB 1.252 30.973 29.700 0.036 0.000 1.076 4 E HN 0.566 nan 8.360 nan 0.000 0.414 5 R N 1.320 121.788 120.500 -0.053 0.000 2.154 5 R HA -0.246 4.097 4.340 0.005 0.000 0.236 5 R C 1.896 178.108 176.300 -0.145 0.000 1.121 5 R CA 2.551 58.545 56.100 -0.176 0.000 0.915 5 R CB -0.614 29.713 30.300 0.045 0.000 0.856 5 R HN 0.676 nan 8.270 nan 0.000 0.431 6 c N 0.626 119.201 118.600 -0.043 0.000 2.422 6 c HA -0.048 4.525 4.570 0.005 0.000 0.279 6 c C 2.585 176.664 174.090 -0.019 0.000 1.305 6 c CA 0.855 57.170 56.329 -0.023 0.000 1.757 6 c CB -0.972 41.538 42.510 0.000 0.000 1.962 6 c HN 0.677 nan 8.230 nan 0.000 0.499 7 E N 0.637 120.840 120.200 0.004 0.000 2.077 7 E HA -0.243 4.110 4.350 0.005 0.000 0.193 7 E C 2.056 178.704 176.600 0.079 0.000 0.989 7 E CA 1.188 57.626 56.400 0.062 0.000 0.800 7 E CB -0.189 29.571 29.700 0.100 0.000 0.746 7 E HN 0.536 nan 8.360 nan 0.000 0.452 8 L N 0.829 122.042 121.223 -0.017 0.000 2.056 8 L HA -0.018 4.325 4.340 0.005 0.000 0.207 8 L C 2.300 179.028 176.870 -0.237 0.000 1.078 8 L CA 2.044 56.708 54.840 -0.292 0.000 0.749 8 L CB -0.657 41.036 42.059 -0.610 0.000 0.901 8 L HN 0.168 nan 8.230 nan 0.000 0.433 9 A N -0.306 122.422 122.820 -0.154 0.000 1.908 9 A HA -0.232 4.091 4.320 0.005 0.000 0.218 9 A C 2.446 180.000 177.584 -0.051 0.000 1.181 9 A CA 1.928 53.919 52.037 -0.076 0.000 0.627 9 A CB -0.549 18.436 19.000 -0.024 0.000 0.818 9 A HN 0.512 nan 8.150 nan 0.000 0.445 10 R N -1.237 119.242 120.500 -0.036 0.000 2.090 10 R HA -0.050 4.293 4.340 0.005 0.000 0.228 10 R C 2.242 178.524 176.300 -0.029 0.000 1.110 10 R CA 1.591 57.680 56.100 -0.018 0.000 0.973 10 R CB -0.579 29.720 30.300 -0.000 0.000 0.869 10 R HN 0.530 nan 8.270 nan 0.000 0.440 11 T N 1.691 116.221 114.554 -0.040 0.000 2.746 11 T HA -0.091 4.262 4.350 0.005 0.000 0.267 11 T C 1.876 176.514 174.700 -0.104 0.000 1.039 11 T CA 1.049 63.121 62.100 -0.047 0.000 1.142 11 T CB -0.115 68.737 68.868 -0.026 0.000 0.866 11 T HN 0.119 nan 8.240 nan 0.000 0.444 12 L N 0.507 121.639 121.223 -0.151 0.000 2.056 12 L HA -0.055 4.288 4.340 0.005 0.000 0.207 12 L C 2.701 179.496 176.870 -0.124 0.000 1.078 12 L CA 1.273 56.010 54.840 -0.172 0.000 0.749 12 L CB -0.432 41.520 42.059 -0.177 0.000 0.901 12 L HN 0.193 nan 8.230 nan 0.000 0.433 13 K N 0.348 120.707 120.400 -0.068 0.000 2.032 13 K HA -0.199 4.124 4.320 0.005 0.000 0.209 13 K C 2.297 178.876 176.600 -0.035 0.000 1.048 13 K CA 1.439 57.707 56.287 -0.032 0.000 0.927 13 K CB -0.001 32.495 32.500 -0.007 0.000 0.712 13 K HN 0.167 nan 8.250 nan 0.000 0.441 14 R N 0.200 120.678 120.500 -0.037 0.000 2.120 14 R HA -0.076 4.266 4.340 0.005 0.000 0.234 14 R C 1.915 178.189 176.300 -0.044 0.000 1.123 14 R CA 1.018 57.100 56.100 -0.029 0.000 0.975 14 R CB -0.157 30.131 30.300 -0.021 0.000 0.866 14 R HN 0.250 nan 8.270 nan 0.000 0.446 15 L N -0.217 120.961 121.223 -0.075 0.000 2.612 15 L HA 0.155 4.498 4.340 0.005 0.000 0.230 15 L C 0.912 177.709 176.870 -0.122 0.000 1.140 15 L CA 0.260 55.038 54.840 -0.102 0.000 0.896 15 L CB 0.254 42.231 42.059 -0.135 0.000 1.065 15 L HN 0.410 nan 8.230 nan 0.000 0.447 16 G N -0.571 108.180 108.800 -0.081 0.000 2.147 16 G HA2 -0.280 3.682 3.960 0.005 0.000 0.244 16 G HA3 -0.280 3.682 3.960 0.005 0.000 0.244 16 G C 0.791 175.663 174.900 -0.047 0.000 1.005 16 G CA 0.209 45.285 45.100 -0.040 0.000 0.713 16 G HN 0.152 nan 8.290 nan 0.000 0.515 17 M N 0.126 119.646 119.600 -0.132 0.000 2.514 17 M HA 0.131 4.614 4.480 0.005 0.000 0.258 17 M C 0.866 177.240 176.300 0.123 0.000 1.119 17 M CA 0.271 55.454 55.300 -0.196 0.000 1.111 17 M CB -0.453 31.789 32.600 -0.596 0.000 1.390 17 M HN 0.243 nan 8.290 nan 0.000 0.475 18 D N 1.291 121.757 120.400 0.111 0.000 2.346 18 D HA 0.286 4.929 4.640 0.005 0.000 0.267 18 D C 1.144 177.548 176.300 0.174 0.000 1.320 18 D CA 1.125 55.221 54.000 0.161 0.000 0.951 18 D CB 0.039 40.896 40.800 0.095 0.000 1.079 18 D HN 0.575 nan 8.370 nan 0.000 0.509 19 G N 3.713 112.640 108.800 0.213 0.000 2.143 19 G HA2 -0.335 3.628 3.960 0.005 0.000 0.249 19 G HA3 -0.335 3.628 3.960 0.005 0.000 0.249 19 G C 0.266 175.257 174.900 0.153 0.000 0.981 19 G CA 0.120 45.305 45.100 0.142 0.000 0.665 19 G HN 0.597 nan 8.290 nan 0.000 0.528 20 Y N 2.549 122.952 120.300 0.173 0.000 2.745 20 Y HA 0.328 4.881 4.550 0.005 0.000 0.335 20 Y C 1.518 177.491 175.900 0.122 0.000 1.212 20 Y CA 0.445 58.636 58.100 0.151 0.000 1.535 20 Y CB 0.301 38.875 38.460 0.189 0.000 1.220 20 Y HN 0.375 nan 8.280 nan 0.000 0.531 21 R N 4.127 124.320 120.500 -0.512 0.000 3.416 21 R HA -0.214 4.128 4.340 0.005 0.000 0.263 21 R C 1.024 177.233 176.300 -0.153 0.000 1.053 21 R CA 0.953 56.844 56.100 -0.349 0.000 0.705 21 R CB -2.289 27.796 30.300 -0.358 0.000 1.124 21 R HN 1.420 nan 8.270 nan 0.000 0.444 22 G N -0.448 108.293 108.800 -0.098 0.000 2.168 22 G HA2 -0.333 3.630 3.960 0.005 0.000 0.263 22 G HA3 -0.333 3.630 3.960 0.005 0.000 0.263 22 G C 0.296 175.158 174.900 -0.063 0.000 0.977 22 G CA 0.448 45.511 45.100 -0.062 0.000 0.659 22 G HN 0.460 nan 8.290 nan 0.000 0.533 23 I N 2.492 123.027 120.570 -0.059 0.000 2.304 23 I HA 0.369 4.542 4.170 0.005 0.000 0.291 23 I C 1.230 177.326 176.117 -0.036 0.000 1.018 23 I CA -0.196 61.001 61.300 -0.173 0.000 1.260 23 I CB 1.358 39.080 38.000 -0.463 0.000 1.390 23 I HN 0.321 nan 8.210 nan 0.000 0.475 24 S N 5.528 121.209 115.700 -0.032 0.000 2.584 24 S HA 0.089 4.562 4.470 0.005 0.000 0.270 24 S C 0.947 175.641 174.600 0.156 0.000 1.346 24 S CA -0.641 57.603 58.200 0.074 0.000 1.018 24 S CB 1.197 64.439 63.200 0.069 0.000 0.899 24 S HN 0.597 nan 8.310 nan 0.000 0.542 25 L N 2.175 123.530 121.223 0.221 0.000 2.083 25 L HA 0.033 4.376 4.340 0.005 0.000 0.209 25 L C 2.666 179.671 176.870 0.226 0.000 1.083 25 L CA 2.312 57.317 54.840 0.275 0.000 0.752 25 L CB -1.521 40.639 42.059 0.168 0.000 0.899 25 L HN 0.973 nan 8.230 nan 0.000 0.433 26 A N -0.850 122.073 122.820 0.173 0.000 1.972 26 A HA -0.213 4.109 4.320 0.005 0.000 0.219 26 A C 2.133 179.796 177.584 0.133 0.000 1.169 26 A CA 1.805 53.953 52.037 0.186 0.000 0.635 26 A CB -0.683 18.439 19.000 0.203 0.000 0.810 26 A HN 0.601 nan 8.150 nan 0.000 0.446 27 N N -1.086 117.674 118.700 0.099 0.000 2.142 27 N HA -0.165 4.578 4.740 0.005 0.000 0.186 27 N C 1.634 177.147 175.510 0.005 0.000 1.023 27 N CA 1.401 54.501 53.050 0.084 0.000 0.852 27 N CB -0.349 38.136 38.487 -0.003 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.208 122.500 121.300 -0.014 0.000 2.363 28 W HA 0.010 4.672 4.660 0.004 0.000 0.296 28 W C 2.426 178.949 176.519 0.005 0.000 1.212 28 W CA 0.169 57.470 57.345 -0.073 0.000 1.260 28 W CB -0.113 29.294 29.460 -0.087 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.853 118.879 119.600 0.219 0.000 2.132 29 M HA -0.189 4.293 4.480 0.005 0.000 0.263 29 M C 2.213 178.468 176.300 -0.075 0.000 1.065 29 M CA 1.229 56.602 55.300 0.121 0.000 1.122 29 M CB -1.941 30.741 32.600 0.137 0.000 1.365 29 M HN 0.199 nan 8.290 nan 0.000 0.411 30 c N 0.641 119.015 118.600 -0.377 0.000 2.425 30 c HA -0.137 4.435 4.570 0.005 0.000 0.277 30 c C 2.794 176.854 174.090 -0.050 0.000 1.280 30 c CA 0.724 56.670 56.329 -0.638 0.000 1.744 30 c CB -1.238 40.968 42.510 -0.507 0.000 1.989 30 c HN 0.517 nan 8.230 nan 0.000 0.491 31 L N 2.102 123.373 121.223 0.080 0.000 2.005 31 L HA 0.107 4.450 4.340 0.005 0.000 0.207 31 L C 2.673 179.622 176.870 0.131 0.000 1.072 31 L CA 2.668 57.581 54.840 0.122 0.000 0.744 31 L CB -1.084 40.949 42.059 -0.043 0.000 0.895 31 L HN 0.316 nan 8.230 nan 0.000 0.433 32 A N -0.551 122.388 122.820 0.197 0.000 1.933 32 A HA -0.252 4.071 4.320 0.005 0.000 0.218 32 A C 2.323 179.898 177.584 -0.016 0.000 1.175 32 A CA 1.968 54.078 52.037 0.121 0.000 0.628 32 A CB -0.643 18.420 19.000 0.104 0.000 0.814 32 A HN 0.472 nan 8.150 nan 0.000 0.444 33 K N -0.687 119.640 120.400 -0.121 0.000 2.002 33 K HA -0.176 4.146 4.320 0.005 0.000 0.209 33 K C 1.563 177.811 176.600 -0.587 0.000 1.048 33 K CA 1.997 57.881 56.287 -0.671 0.000 0.930 33 K CB -0.659 31.490 32.500 -0.585 0.000 0.714 33 K HN 0.624 nan 8.250 nan 0.000 0.438 34 W N 1.129 122.358 121.300 -0.118 0.000 2.519 34 W HA 0.028 4.689 4.660 0.002 0.000 0.266 34 W C 2.072 178.579 176.519 -0.020 0.000 1.253 34 W CA 0.343 57.653 57.345 -0.058 0.000 1.274 34 W CB 0.206 29.646 29.460 -0.034 0.000 1.114 34 W HN 0.138 nan 8.180 nan 0.000 0.596 35 E N -0.388 119.904 120.200 0.153 0.000 2.076 35 E HA -0.106 4.247 4.350 0.005 0.000 0.190 35 E C 1.933 178.579 176.600 0.077 0.000 0.979 35 E CA 1.814 58.304 56.400 0.150 0.000 0.807 35 E CB -0.381 29.419 29.700 0.167 0.000 0.761 35 E HN 0.317 nan 8.360 nan 0.000 0.454 36 S N -2.530 113.164 115.700 -0.010 0.000 2.817 36 S HA 0.320 4.793 4.470 0.005 0.000 0.262 36 S C 1.214 175.752 174.600 -0.103 0.000 1.051 36 S CA 0.446 58.628 58.200 -0.030 0.000 1.185 36 S CB 1.006 64.200 63.200 -0.010 0.000 1.152 36 S HN 0.237 nan 8.310 nan 0.000 0.653 37 G N 1.519 110.167 108.800 -0.253 0.000 2.198 37 G HA2 -0.320 3.643 3.960 0.005 0.000 0.257 37 G HA3 -0.320 3.643 3.960 0.005 0.000 0.257 37 G C 0.254 174.991 174.900 -0.272 0.000 1.042 37 G CA 0.032 44.892 45.100 -0.399 0.000 0.791 37 G HN 1.024 nan 8.290 nan 0.000 0.502 38 Y N -3.031 117.224 120.300 -0.074 0.000 3.929 38 Y HA -0.255 4.299 4.550 0.006 0.000 0.225 38 Y C 0.970 176.896 175.900 0.042 0.000 1.200 38 Y CA 0.415 58.490 58.100 -0.043 0.000 1.791 38 Y CB -1.699 36.774 38.460 0.022 0.000 1.561 38 Y HN 0.583 nan 8.280 nan 0.000 0.657 39 N N 1.219 119.987 118.700 0.113 0.000 2.444 39 N HA 0.191 4.933 4.740 0.005 0.000 0.262 39 N C 0.859 176.412 175.510 0.072 0.000 0.974 39 N CA 0.271 53.377 53.050 0.093 0.000 0.933 39 N CB 1.310 39.823 38.487 0.043 0.000 1.137 39 N HN 0.215 nan 8.380 nan 0.000 0.498 40 T N 1.252 115.868 114.554 0.104 0.000 2.962 40 T HA -0.140 4.213 4.350 0.005 0.000 0.270 40 T C 1.151 175.896 174.700 0.076 0.000 1.088 40 T CA 0.946 63.095 62.100 0.082 0.000 1.127 40 T CB -0.116 68.825 68.868 0.123 0.000 0.883 40 T HN 0.676 nan 8.240 nan 0.000 0.493 41 R N 1.234 121.775 120.500 0.068 0.000 2.466 41 R HA 0.698 5.040 4.340 0.005 0.000 0.279 41 R C 0.653 176.995 176.300 0.070 0.000 0.976 41 R CA -0.103 56.041 56.100 0.075 0.000 1.081 41 R CB -0.275 30.060 30.300 0.057 0.000 1.215 41 R HN 0.301 nan 8.270 nan 0.000 0.546 42 A N 1.306 124.163 122.820 0.062 0.000 2.477 42 A HA 0.398 4.720 4.320 0.005 0.000 0.246 42 A C 0.143 177.753 177.584 0.043 0.000 1.078 42 A CA 0.356 52.421 52.037 0.047 0.000 0.770 42 A CB 0.161 19.185 19.000 0.040 0.000 1.011 42 A HN 0.523 nan 8.150 nan 0.000 0.494 43 T N -0.258 114.301 114.554 0.008 0.000 2.916 43 T HA 0.608 4.961 4.350 0.005 0.000 0.305 43 T C -0.977 173.696 174.700 -0.044 0.000 1.119 43 T CA -0.878 61.181 62.100 -0.069 0.000 1.008 43 T CB 1.540 70.346 68.868 -0.103 0.000 1.129 43 T HN 0.686 nan 8.240 nan 0.000 0.480 44 N N 0.804 119.461 118.700 -0.071 0.000 2.500 44 N HA 0.359 5.101 4.740 0.005 0.000 0.291 44 N C -1.834 173.686 175.510 0.016 0.000 1.092 44 N CA -0.701 52.348 53.050 -0.001 0.000 0.890 44 N CB 1.389 39.888 38.487 0.021 0.000 1.466 44 N HN 0.822 nan 8.380 nan 0.000 0.507 45 Y N 3.016 123.276 120.300 -0.067 0.000 2.304 45 Y HA 0.449 5.001 4.550 0.003 0.000 0.328 45 Y C -0.499 175.389 175.900 -0.020 0.000 1.123 45 Y CA -0.508 57.560 58.100 -0.054 0.000 1.218 45 Y CB 0.803 39.240 38.460 -0.039 0.000 1.207 45 Y HN 0.465 nan 8.280 nan 0.000 0.495 46 N N 5.635 123.924 118.700 -0.684 0.000 2.609 46 N HA 0.215 4.957 4.740 0.005 0.000 0.234 46 N C 0.285 175.284 175.510 -0.853 0.000 1.001 46 N CA 0.200 52.933 53.050 -0.529 0.000 0.926 46 N CB 1.743 40.071 38.487 -0.264 0.000 1.130 46 N HN 0.884 nan 8.380 nan 0.000 0.510 47 A N 2.021 124.440 122.820 -0.667 0.000 1.972 47 A HA -0.075 4.247 4.320 0.005 0.000 0.219 47 A C 2.064 179.527 177.584 -0.202 0.000 1.169 47 A CA 1.905 53.705 52.037 -0.395 0.000 0.635 47 A CB -0.595 18.368 19.000 -0.062 0.000 0.810 47 A HN 0.609 nan 8.150 nan 0.000 0.446 48 G N 0.467 109.165 108.800 -0.170 0.000 2.446 48 G HA2 -0.240 3.723 3.960 0.005 0.000 0.217 48 G HA3 -0.240 3.723 3.960 0.005 0.000 0.217 48 G C 1.085 175.934 174.900 -0.086 0.000 1.168 48 G CA 1.402 46.446 45.100 -0.094 0.000 0.771 48 G HN 0.702 nan 8.290 nan 0.000 0.551 49 D N -1.328 119.000 120.400 -0.120 0.000 2.479 49 D HA 0.058 4.701 4.640 0.005 0.000 0.218 49 D C 0.886 177.134 176.300 -0.088 0.000 1.177 49 D CA -0.477 53.472 54.000 -0.085 0.000 0.830 49 D CB -0.263 40.498 40.800 -0.066 0.000 1.014 49 D HN 0.293 nan 8.370 nan 0.000 0.503 50 R N 0.018 120.436 120.500 -0.136 0.000 3.758 50 R HA -0.155 4.187 4.340 0.005 0.000 0.299 50 R C -0.017 176.318 176.300 0.058 0.000 1.182 50 R CA 1.022 57.116 56.100 -0.009 0.000 0.809 50 R CB -2.774 27.585 30.300 0.098 0.000 1.249 50 R HN 0.514 nan 8.270 nan 0.000 0.497 51 S N -1.096 114.559 115.700 -0.074 0.000 2.718 51 S HA 0.742 5.214 4.470 0.005 0.000 0.300 51 S C 0.079 174.706 174.600 0.044 0.000 1.117 51 S CA -0.566 57.646 58.200 0.019 0.000 1.002 51 S CB 2.827 66.012 63.200 -0.025 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.542 52 T N 1.481 116.099 114.554 0.107 0.000 2.912 52 T HA 0.481 4.834 4.350 0.005 0.000 0.299 52 T C -1.771 172.871 174.700 -0.096 0.000 1.052 52 T CA -0.743 61.342 62.100 -0.025 0.000 0.996 52 T CB 1.417 70.200 68.868 -0.142 0.000 1.070 52 T HN 0.640 nan 8.240 nan 0.000 0.465 53 D N 1.775 122.088 120.400 -0.144 0.000 2.198 53 D HA 0.376 5.018 4.640 0.005 0.000 0.245 53 D C -0.883 175.332 176.300 -0.142 0.000 1.079 53 D CA -0.014 53.992 54.000 0.010 0.000 0.854 53 D CB 1.188 42.040 40.800 0.087 0.000 1.148 53 D HN 0.437 nan 8.370 nan 0.000 0.456 54 Y N 0.306 120.709 120.300 0.172 0.000 2.409 54 Y HA 0.492 5.046 4.550 0.006 0.000 0.343 54 Y C 1.178 177.161 175.900 0.139 0.000 0.973 54 Y CA -0.343 57.843 58.100 0.142 0.000 1.064 54 Y CB 2.158 40.696 38.460 0.131 0.000 1.207 54 Y HN 0.656 nan 8.280 nan 0.000 0.452 55 G N 1.969 110.918 108.800 0.249 0.000 2.693 55 G HA2 -0.304 3.659 3.960 0.005 0.000 0.226 55 G HA3 -0.304 3.659 3.960 0.005 0.000 0.226 55 G C 0.619 175.554 174.900 0.057 0.000 1.354 55 G CA -0.039 45.149 45.100 0.147 0.000 0.873 55 G HN 0.862 nan 8.290 nan 0.000 0.562 56 I N -0.476 120.044 120.570 -0.084 0.000 2.454 56 I HA 0.031 4.204 4.170 0.005 0.000 0.254 56 I C 1.960 177.858 176.117 -0.365 0.000 1.156 56 I CA 1.718 62.849 61.300 -0.282 0.000 1.433 56 I CB -0.152 37.555 38.000 -0.489 0.000 1.082 56 I HN 0.403 nan 8.210 nan 0.000 0.432 57 F N 0.134 120.133 119.950 0.080 0.000 2.678 57 F HA 0.198 4.728 4.527 0.005 0.000 0.305 57 F C 0.613 176.578 175.800 0.274 0.000 1.090 57 F CA -0.495 57.555 58.000 0.084 0.000 1.272 57 F CB 0.294 39.338 39.000 0.073 0.000 1.060 57 F HN -0.049 nan 8.300 nan 0.000 0.576 58 Q N 1.362 121.378 119.800 0.359 0.000 2.439 58 Q HA -0.206 4.136 4.340 0.005 0.000 0.325 58 Q C -0.277 175.982 176.000 0.432 0.000 1.372 58 Q CA 0.667 56.674 55.803 0.341 0.000 0.909 58 Q CB -1.858 27.051 28.738 0.286 0.000 1.167 58 Q HN 0.527 nan 8.270 nan 0.000 0.418 59 I N 1.078 121.915 120.570 0.444 0.000 2.496 59 I HA 0.054 4.227 4.170 0.005 0.000 0.285 59 I C 1.311 177.677 176.117 0.415 0.000 1.080 59 I CA 0.046 61.576 61.300 0.385 0.000 1.404 59 I CB 0.541 38.732 38.000 0.320 0.000 1.403 59 I HN 0.164 nan 8.210 nan 0.000 0.539 60 N N 3.702 122.665 118.700 0.439 0.000 2.529 60 N HA 0.015 4.758 4.740 0.005 0.000 0.278 60 N C 0.983 176.736 175.510 0.405 0.000 1.146 60 N CA -0.096 53.201 53.050 0.412 0.000 0.980 60 N CB 1.290 40.001 38.487 0.372 0.000 1.124 60 N HN 0.703 nan 8.380 nan 0.000 0.458 61 S N 3.179 119.062 115.700 0.305 0.000 2.515 61 S HA -0.089 4.384 4.470 0.005 0.000 0.231 61 S C 1.732 176.324 174.600 -0.014 0.000 0.987 61 S CA 0.331 58.655 58.200 0.207 0.000 0.936 61 S CB -0.010 63.362 63.200 0.288 0.000 0.766 61 S HN 0.700 nan 8.310 nan 0.000 0.528 62 R N 0.200 120.592 120.500 -0.179 0.000 2.115 62 R HA -0.051 4.292 4.340 0.005 0.000 0.230 62 R C 1.031 176.862 176.300 -0.782 0.000 1.111 62 R CA 1.674 57.425 56.100 -0.582 0.000 0.976 62 R CB -0.137 29.576 30.300 -0.978 0.000 0.870 62 R HN 0.648 nan 8.270 nan 0.000 0.445 63 Y N -3.984 116.125 120.300 -0.319 0.000 2.512 63 Y HA 0.194 4.747 4.550 0.004 0.000 0.268 63 Y C 1.095 176.543 175.900 -0.754 0.000 1.102 63 Y CA -0.688 57.004 58.100 -0.679 0.000 1.261 63 Y CB 0.019 37.787 38.460 -1.154 0.000 1.250 63 Y HN 0.005 nan 8.280 nan 0.000 0.506 64 W N 0.162 121.533 121.300 0.119 0.000 2.735 64 W HA 0.315 4.977 4.660 0.004 0.000 0.264 64 W C 0.464 176.983 176.519 0.001 0.000 1.233 64 W CA -0.023 57.352 57.345 0.050 0.000 1.408 64 W CB 0.352 29.859 29.460 0.078 0.000 1.038 64 W HN 0.010 nan 8.180 nan 0.000 0.603 65 c N -0.477 118.237 118.600 0.190 0.000 3.090 65 c HA 0.655 5.227 4.570 0.005 0.000 0.305 65 c C -0.642 173.450 174.090 0.003 0.000 1.292 65 c CA -1.353 55.019 56.329 0.071 0.000 1.482 65 c CB 0.959 43.495 42.510 0.043 0.000 1.897 65 c HN 0.157 nan 8.230 nan 0.000 0.469 66 N N 0.966 119.647 118.700 -0.032 0.000 2.426 66 N HA 0.493 5.236 4.740 0.005 0.000 0.275 66 N C 0.074 175.549 175.510 -0.058 0.000 1.019 66 N CA -0.071 52.958 53.050 -0.035 0.000 0.941 66 N CB 1.083 39.556 38.487 -0.023 0.000 1.123 66 N HN 0.862 nan 8.380 nan 0.000 0.486 67 D N 1.839 122.226 120.400 -0.022 0.000 2.500 67 D HA 0.196 4.839 4.640 0.005 0.000 0.217 67 D C 1.160 177.474 176.300 0.022 0.000 1.159 67 D CA 0.248 54.244 54.000 -0.007 0.000 0.828 67 D CB -0.362 40.482 40.800 0.075 0.000 1.039 67 D HN 0.683 nan 8.370 nan 0.000 0.512 68 G N 2.015 110.822 108.800 0.012 0.000 2.270 68 G HA2 -0.425 3.538 3.960 0.005 0.000 0.268 68 G HA3 -0.425 3.538 3.960 0.005 0.000 0.268 68 G C 0.881 175.794 174.900 0.021 0.000 0.982 68 G CA 0.958 46.065 45.100 0.012 0.000 0.628 68 G HN 0.627 nan 8.290 nan 0.000 0.544 69 K N -0.331 120.093 120.400 0.040 0.000 2.478 69 K HA 0.420 4.743 4.320 0.005 0.000 0.205 69 K C -0.099 176.536 176.600 0.059 0.000 1.033 69 K CA 0.208 56.523 56.287 0.046 0.000 1.091 69 K CB 0.559 33.089 32.500 0.050 0.000 0.844 69 K HN 0.169 nan 8.250 nan 0.000 0.507 70 T N 3.606 118.187 114.554 0.044 0.000 2.756 70 T HA 0.299 4.651 4.350 0.005 0.000 0.290 70 T C -2.682 172.009 174.700 -0.015 0.000 0.985 70 T CA -1.699 60.417 62.100 0.028 0.000 0.955 70 T CB 1.420 70.298 68.868 0.018 0.000 0.930 70 T HN 0.004 nan 8.240 nan 0.000 0.451 71 P HA 0.189 nan 4.420 nan 0.000 0.260 71 P C 1.066 178.331 177.300 -0.058 0.000 1.185 71 P CA 0.634 63.717 63.100 -0.028 0.000 0.763 71 P CB 0.118 31.807 31.700 -0.018 0.000 0.776 72 G N 2.417 111.185 108.800 -0.052 0.000 2.258 72 G HA2 -0.169 3.794 3.960 0.005 0.000 0.274 72 G HA3 -0.169 3.794 3.960 0.005 0.000 0.274 72 G C 0.520 175.356 174.900 -0.106 0.000 1.021 72 G CA 0.098 45.158 45.100 -0.066 0.000 0.798 72 G HN 0.850 nan 8.290 nan 0.000 0.507 73 A N -1.292 121.457 122.820 -0.118 0.000 2.313 73 A HA 0.875 5.198 4.320 0.005 0.000 0.261 73 A C 0.850 178.349 177.584 -0.142 0.000 1.090 73 A CA 0.325 52.258 52.037 -0.174 0.000 0.807 73 A CB 1.050 19.961 19.000 -0.148 0.000 1.055 73 A HN 1.857 nan 8.150 nan 0.000 0.492 74 V N -1.395 118.410 119.914 -0.181 0.000 3.181 74 V HA 0.775 4.898 4.120 0.005 0.000 0.314 74 V C -0.358 175.639 176.094 -0.162 0.000 1.173 74 V CA -0.834 61.376 62.300 -0.150 0.000 1.052 74 V CB 2.041 33.775 31.823 -0.148 0.000 1.123 74 V HN 0.829 nan 8.190 nan 0.000 0.454 75 N N -0.050 118.539 118.700 -0.184 0.000 2.752 75 N HA 0.518 5.260 4.740 0.005 0.000 0.260 75 N C 0.536 175.809 175.510 -0.395 0.000 1.562 75 N CA 0.228 53.159 53.050 -0.199 0.000 0.788 75 N CB 0.983 39.383 38.487 -0.144 0.000 1.192 75 N HN 1.019 nan 8.380 nan 0.000 0.503 76 A N 0.118 122.784 122.820 -0.256 0.000 1.978 76 A HA -0.113 4.210 4.320 0.005 0.000 0.220 76 A C 1.861 179.423 177.584 -0.036 0.000 1.170 76 A CA 1.281 53.209 52.037 -0.182 0.000 0.636 76 A CB -0.486 18.458 19.000 -0.092 0.000 0.810 76 A HN 0.642 nan 8.150 nan 0.000 0.448 77 c N -1.938 116.726 118.600 0.106 0.000 2.618 77 c HA 0.231 4.804 4.570 0.005 0.000 0.264 77 c C 0.605 174.781 174.090 0.144 0.000 1.334 77 c CA 0.054 56.482 56.329 0.164 0.000 1.731 77 c CB -1.969 40.655 42.510 0.189 0.000 1.852 77 c HN 0.788 nan 8.230 nan 0.000 0.566 78 H N -0.628 118.500 119.070 0.096 0.000 2.672 78 H HA -0.135 4.424 4.556 0.005 0.000 0.325 78 H C -0.463 174.891 175.328 0.044 0.000 1.158 78 H CA 0.490 56.572 56.048 0.056 0.000 1.134 78 H CB -1.550 28.239 29.762 0.046 0.000 1.553 78 H HN 0.472 nan 8.280 nan 0.000 0.419 79 L N -0.362 120.913 121.223 0.087 0.000 2.415 79 L HA 0.463 4.806 4.340 0.005 0.000 0.256 79 L C 0.232 177.109 176.870 0.011 0.000 1.010 79 L CA -0.982 53.891 54.840 0.055 0.000 0.826 79 L CB 2.201 44.292 42.059 0.053 0.000 1.405 79 L HN 0.244 nan 8.230 nan 0.000 0.410 80 S N -0.515 115.179 115.700 -0.011 0.000 2.565 80 S HA 0.102 4.575 4.470 0.005 0.000 0.274 80 S C 1.052 175.582 174.600 -0.116 0.000 1.309 80 S CA -0.664 57.504 58.200 -0.054 0.000 1.043 80 S CB 1.077 64.251 63.200 -0.043 0.000 0.939 80 S HN 0.704 nan 8.310 nan 0.000 0.504 81 c N 3.403 121.859 118.600 -0.239 0.000 2.409 81 c HA -0.029 4.543 4.570 0.005 0.000 0.284 81 c C 3.042 176.886 174.090 -0.409 0.000 1.354 81 c CA 1.063 57.090 56.329 -0.503 0.000 1.787 81 c CB -1.895 39.912 42.510 -1.172 0.000 1.900 81 c HN 1.004 nan 8.230 nan 0.000 0.520 82 S N 1.094 116.657 115.700 -0.228 0.000 2.400 82 S HA -0.148 4.325 4.470 0.005 0.000 0.232 82 S C 2.006 176.581 174.600 -0.042 0.000 1.025 82 S CA 1.509 59.652 58.200 -0.095 0.000 0.993 82 S CB -0.260 62.912 63.200 -0.047 0.000 0.808 82 S HN 0.646 nan 8.310 nan 0.000 0.478 83 A N 0.918 123.714 122.820 -0.041 0.000 2.070 83 A HA 0.135 4.458 4.320 0.005 0.000 0.220 83 A C 1.881 179.476 177.584 0.019 0.000 1.159 83 A CA 1.007 53.042 52.037 -0.003 0.000 0.656 83 A CB -0.531 18.472 19.000 0.004 0.000 0.800 83 A HN 0.616 nan 8.150 nan 0.000 0.453 84 L N -0.919 120.314 121.223 0.016 0.000 2.612 84 L HA 0.181 4.524 4.340 0.005 0.000 0.230 84 L C 0.887 177.822 176.870 0.108 0.000 1.140 84 L CA 0.088 54.975 54.840 0.078 0.000 0.896 84 L CB -0.056 42.078 42.059 0.124 0.000 1.065 84 L HN 0.329 nan 8.230 nan 0.000 0.447 85 L N -0.926 120.347 121.223 0.084 0.000 2.959 85 L HA 0.226 4.569 4.340 0.005 0.000 0.259 85 L C 0.454 177.364 176.870 0.066 0.000 1.185 85 L CA -0.126 54.774 54.840 0.100 0.000 0.998 85 L CB 0.299 42.432 42.059 0.123 0.000 1.337 85 L HN 0.272 nan 8.230 nan 0.000 0.555 86 Q N 0.162 119.994 119.800 0.053 0.000 2.354 86 Q HA 0.036 4.379 4.340 0.005 0.000 0.244 86 Q C 0.145 176.176 176.000 0.051 0.000 0.969 86 Q CA -0.441 55.386 55.803 0.041 0.000 0.885 86 Q CB 1.424 30.183 28.738 0.034 0.000 1.241 86 Q HN 0.016 nan 8.270 nan 0.000 0.461 87 D N 0.418 120.837 120.400 0.031 0.000 2.144 87 D HA -0.115 4.528 4.640 0.005 0.000 0.200 87 D C 0.271 176.615 176.300 0.074 0.000 0.978 87 D CA 0.974 54.986 54.000 0.019 0.000 0.833 87 D CB 0.044 40.820 40.800 -0.041 0.000 0.961 87 D HN 0.384 nan 8.370 nan 0.000 0.470 88 N N 1.157 119.891 118.700 0.057 0.000 2.442 88 N HA 0.002 4.744 4.740 0.005 0.000 0.265 88 N C 0.877 176.434 175.510 0.079 0.000 1.138 88 N CA -0.060 53.035 53.050 0.075 0.000 0.956 88 N CB 0.821 39.331 38.487 0.037 0.000 1.067 88 N HN 0.137 nan 8.380 nan 0.000 0.474 89 I N 1.419 122.044 120.570 0.092 0.000 3.812 89 I HA 0.200 4.373 4.170 0.005 0.000 0.320 89 I C 1.592 177.708 176.117 -0.002 0.000 1.276 89 I CA -0.306 61.009 61.300 0.025 0.000 1.164 89 I CB 0.043 38.004 38.000 -0.066 0.000 1.009 89 I HN 0.351 nan 8.210 nan 0.000 0.431 90 A N 2.154 124.973 122.820 -0.000 0.000 1.873 90 A HA -0.242 4.080 4.320 0.005 0.000 0.218 90 A C 1.958 179.531 177.584 -0.019 0.000 1.193 90 A CA 2.406 54.430 52.037 -0.022 0.000 0.629 90 A CB -0.688 18.303 19.000 -0.015 0.000 0.826 90 A HN 0.512 nan 8.150 nan 0.000 0.447 91 D N -0.149 120.254 120.400 0.004 0.000 2.144 91 D HA -0.045 4.598 4.640 0.005 0.000 0.199 91 D C 2.235 178.553 176.300 0.031 0.000 0.984 91 D CA 1.466 55.475 54.000 0.015 0.000 0.834 91 D CB -0.461 40.354 40.800 0.026 0.000 0.955 91 D HN 0.450 nan 8.370 nan 0.000 0.465 92 A N 0.745 123.599 122.820 0.056 0.000 1.902 92 A HA -0.130 4.193 4.320 0.005 0.000 0.217 92 A C 2.558 180.219 177.584 0.129 0.000 1.181 92 A CA 1.089 53.204 52.037 0.130 0.000 0.623 92 A CB -0.705 18.375 19.000 0.133 0.000 0.818 92 A HN 0.139 nan 8.150 nan 0.000 0.443 93 V N -0.194 119.740 119.914 0.034 0.000 2.295 93 V HA -0.243 3.880 4.120 0.005 0.000 0.246 93 V C 3.070 179.023 176.094 -0.235 0.000 1.049 93 V CA 1.930 64.144 62.300 -0.143 0.000 1.024 93 V CB -1.178 30.532 31.823 -0.189 0.000 0.648 93 V HN 0.617 nan 8.190 nan 0.000 0.447 94 A N -1.279 121.457 122.820 -0.140 0.000 1.940 94 A HA -0.300 4.022 4.320 0.005 0.000 0.219 94 A C 2.404 179.932 177.584 -0.094 0.000 1.176 94 A CA 2.197 54.158 52.037 -0.127 0.000 0.631 94 A CB -1.141 17.827 19.000 -0.053 0.000 0.814 94 A HN 0.614 nan 8.150 nan 0.000 0.446 95 c N -0.987 117.588 118.600 -0.042 0.000 2.466 95 c HA 0.206 4.779 4.570 0.005 0.000 0.278 95 c C 3.181 177.212 174.090 -0.099 0.000 1.288 95 c CA 0.982 57.301 56.329 -0.016 0.000 1.722 95 c CB -1.275 41.268 42.510 0.056 0.000 2.017 95 c HN 0.679 nan 8.230 nan 0.000 0.488 96 A N 0.353 123.104 122.820 -0.114 0.000 1.940 96 A HA -0.194 4.129 4.320 0.005 0.000 0.219 96 A C 2.196 179.734 177.584 -0.076 0.000 1.176 96 A CA 1.882 53.851 52.037 -0.114 0.000 0.631 96 A CB -0.564 18.058 19.000 -0.631 0.000 0.814 96 A HN 0.762 nan 8.150 nan 0.000 0.446 97 K N -0.971 119.271 120.400 -0.264 0.000 2.057 97 K HA -0.163 4.160 4.320 0.005 0.000 0.206 97 K C 2.328 178.940 176.600 0.019 0.000 1.050 97 K CA 1.468 57.599 56.287 -0.260 0.000 0.935 97 K CB -0.149 31.935 32.500 -0.693 0.000 0.715 97 K HN 0.346 nan 8.250 nan 0.000 0.439 98 R N 1.433 121.914 120.500 -0.033 0.000 2.091 98 R HA -0.123 4.220 4.340 0.005 0.000 0.238 98 R C 1.855 178.123 176.300 -0.054 0.000 1.136 98 R CA 1.482 57.602 56.100 0.035 0.000 0.959 98 R CB -0.860 29.489 30.300 0.082 0.000 0.856 98 R HN -0.021 nan 8.270 nan 0.000 0.437 99 V N 0.581 120.273 119.914 -0.370 0.000 2.287 99 V HA -0.282 3.841 4.120 0.005 0.000 0.248 99 V C 2.320 178.258 176.094 -0.260 0.000 1.053 99 V CA 2.432 64.261 62.300 -0.784 0.000 1.027 99 V CB -1.180 29.956 31.823 -1.146 0.000 0.646 99 V HN 0.741 nan 8.190 nan 0.000 0.447 100 T N -1.681 112.866 114.554 -0.010 0.000 3.035 100 T HA -0.139 4.213 4.350 0.005 0.000 0.268 100 T C 1.782 176.531 174.700 0.081 0.000 1.109 100 T CA 0.798 62.948 62.100 0.083 0.000 1.119 100 T CB -0.423 68.592 68.868 0.245 0.000 0.900 100 T HN 0.447 nan 8.240 nan 0.000 0.503 101 R N 1.030 121.598 120.500 0.113 0.000 2.285 101 R HA 0.112 4.454 4.340 0.005 0.000 0.213 101 R C 0.022 176.360 176.300 0.064 0.000 1.068 101 R CA 0.389 56.546 56.100 0.096 0.000 1.004 101 R CB -0.169 30.207 30.300 0.128 0.000 0.873 101 R HN 0.463 nan 8.270 nan 0.000 0.467 102 D N -0.086 120.353 120.400 0.065 0.000 2.383 102 D HA 0.048 4.691 4.640 0.005 0.000 0.248 102 D C -1.193 175.112 176.300 0.009 0.000 1.170 102 D CA -1.848 52.187 54.000 0.058 0.000 0.977 102 D CB 0.566 41.432 40.800 0.110 0.000 1.120 102 D HN -0.157 nan 8.370 nan 0.000 0.481 103 P HA -0.225 nan 4.420 nan 0.000 0.217 103 P C 0.793 178.073 177.300 -0.032 0.000 1.151 103 P CA 1.550 64.639 63.100 -0.017 0.000 0.849 103 P CB 0.330 32.020 31.700 -0.017 0.000 0.787 104 Q N -0.904 118.871 119.800 -0.041 0.000 2.245 104 Q HA 0.119 4.462 4.340 0.005 0.000 0.201 104 Q C 1.484 177.428 176.000 -0.093 0.000 0.955 104 Q CA 0.683 56.451 55.803 -0.058 0.000 0.870 104 Q CB -0.320 28.381 28.738 -0.062 0.000 0.945 104 Q HN 0.303 nan 8.270 nan 0.000 0.461 105 G N 1.337 110.081 108.800 -0.093 0.000 2.547 105 G HA2 -0.372 3.590 3.960 0.005 0.000 0.271 105 G HA3 -0.372 3.590 3.960 0.005 0.000 0.271 105 G C 0.492 175.285 174.900 -0.178 0.000 1.209 105 G CA 0.095 45.118 45.100 -0.128 0.000 0.959 105 G HN 0.317 nan 8.290 nan 0.000 0.563 106 I N 1.693 122.041 120.570 -0.371 0.000 2.567 106 I HA -0.007 4.166 4.170 0.005 0.000 0.257 106 I C 2.603 178.481 176.117 -0.398 0.000 1.184 106 I CA 1.899 62.854 61.300 -0.575 0.000 1.451 106 I CB -0.280 36.929 38.000 -1.318 0.000 1.089 106 I HN 0.489 nan 8.210 nan 0.000 0.441 107 R N 0.140 120.461 120.500 -0.299 0.000 2.328 107 R HA -0.002 4.341 4.340 0.005 0.000 0.207 107 R C 2.236 178.567 176.300 0.051 0.000 1.056 107 R CA 0.758 56.860 56.100 0.004 0.000 1.016 107 R CB -0.416 29.906 30.300 0.036 0.000 0.872 107 R HN 0.452 nan 8.270 nan 0.000 0.471 108 A N 0.678 123.464 122.820 -0.056 0.000 1.978 108 A HA -0.138 4.184 4.320 0.005 0.000 0.220 108 A C 0.384 177.862 177.584 -0.177 0.000 1.170 108 A CA 0.677 52.587 52.037 -0.211 0.000 0.636 108 A CB -0.210 18.478 19.000 -0.520 0.000 0.810 108 A HN 0.304 nan 8.150 nan 0.000 0.448 109 W N 0.320 121.629 121.300 0.014 0.000 2.387 109 W HA 0.360 5.023 4.660 0.004 0.000 0.310 109 W C 0.672 177.278 176.519 0.145 0.000 1.181 109 W CA -0.711 56.689 57.345 0.091 0.000 1.333 109 W CB 0.973 30.498 29.460 0.109 0.000 1.286 109 W HN 0.011 nan 8.180 nan 0.000 0.455 110 V N 3.784 123.868 119.914 0.283 0.000 2.490 110 V HA -0.325 3.798 4.120 0.005 0.000 0.250 110 V C 2.298 178.513 176.094 0.202 0.000 1.061 110 V CA 2.404 64.826 62.300 0.204 0.000 1.064 110 V CB -1.004 30.894 31.823 0.126 0.000 0.670 110 V HN 0.717 nan 8.190 nan 0.000 0.461 111 A N -0.819 122.153 122.820 0.253 0.000 1.933 111 A HA -0.283 4.040 4.320 0.005 0.000 0.218 111 A C 1.944 179.615 177.584 0.144 0.000 1.175 111 A CA 1.903 54.049 52.037 0.181 0.000 0.628 111 A CB -0.846 18.301 19.000 0.244 0.000 0.814 111 A HN 0.751 nan 8.150 nan 0.000 0.444 112 W N 0.599 121.948 121.300 0.083 0.000 2.358 112 W HA -0.163 4.500 4.660 0.005 0.000 0.303 112 W C 2.284 178.791 176.519 -0.021 0.000 1.208 112 W CA 1.905 59.255 57.345 0.009 0.000 1.274 112 W CB -0.113 29.351 29.460 0.007 0.000 1.138 112 W HN 0.248 nan 8.180 nan 0.000 0.515 113 R N 0.192 120.797 120.500 0.175 0.000 2.081 113 R HA -0.179 4.164 4.340 0.005 0.000 0.235 113 R C 1.990 178.174 176.300 -0.194 0.000 1.131 113 R CA 1.973 58.057 56.100 -0.028 0.000 0.960 113 R CB -0.688 29.687 30.300 0.125 0.000 0.856 113 R HN 0.191 nan 8.270 nan 0.000 0.436 114 N N 0.148 118.764 118.700 -0.140 0.000 2.171 114 N HA -0.100 4.643 4.740 0.005 0.000 0.184 114 N C 1.198 176.510 175.510 -0.329 0.000 1.021 114 N CA 1.179 54.111 53.050 -0.197 0.000 0.854 114 N CB 0.042 38.438 38.487 -0.152 0.000 0.994 114 N HN 0.217 nan 8.380 nan 0.000 0.426 115 R N -0.970 119.276 120.500 -0.422 0.000 2.437 115 R HA 0.361 4.704 4.340 0.005 0.000 0.257 115 R C 0.874 176.893 176.300 -0.468 0.000 0.927 115 R CA 0.087 55.832 56.100 -0.592 0.000 1.078 115 R CB -0.155 29.434 30.300 -1.185 0.000 1.161 115 R HN 0.241 nan 8.270 nan 0.000 0.529 116 c N 0.055 118.303 118.600 -0.587 0.000 2.683 116 c HA 0.178 4.751 4.570 0.005 0.000 0.491 116 c C 1.195 174.757 174.090 -0.880 0.000 1.342 116 c CA -0.330 55.590 56.329 -0.682 0.000 2.476 116 c CB 0.113 42.098 42.510 -0.875 0.000 3.150 116 c HN 0.412 nan 8.230 nan 0.000 0.551 117 Q N 2.227 121.212 119.800 -1.359 0.000 2.263 117 Q HA 0.006 4.349 4.340 0.005 0.000 0.289 117 Q C -0.084 175.644 176.000 -0.452 0.000 1.061 117 Q CA 0.960 56.105 55.803 -1.098 0.000 0.927 117 Q CB -0.170 27.993 28.738 -0.959 0.000 1.154 117 Q HN 0.679 nan 8.270 nan 0.000 0.378 118 N N 1.874 120.422 118.700 -0.253 0.000 2.725 118 N HA -0.224 4.519 4.740 0.005 0.000 0.249 118 N C -1.063 174.375 175.510 -0.121 0.000 1.103 118 N CA 0.484 53.456 53.050 -0.129 0.000 0.707 118 N CB -0.352 38.072 38.487 -0.105 0.000 1.043 118 N HN 0.546 nan 8.380 nan 0.000 0.553 119 R N 0.355 120.775 120.500 -0.133 0.000 2.873 119 R HA 0.281 4.623 4.340 0.005 0.000 0.264 119 R C -0.616 175.678 176.300 -0.011 0.000 1.026 119 R CA -0.781 55.272 56.100 -0.079 0.000 1.002 119 R CB 0.820 31.059 30.300 -0.102 0.000 1.174 119 R HN 0.000 nan 8.270 nan 0.000 0.488 120 D N 2.115 122.527 120.400 0.020 0.000 2.422 120 D HA 0.067 4.710 4.640 0.005 0.000 0.227 120 D C 0.821 177.186 176.300 0.108 0.000 1.190 120 D CA -0.165 53.863 54.000 0.046 0.000 0.905 120 D CB 0.839 41.654 40.800 0.024 0.000 1.034 120 D HN 0.358 nan 8.370 nan 0.000 0.507 121 V N 1.921 121.932 119.914 0.162 0.000 3.596 121 V HA 0.204 4.327 4.120 0.005 0.000 0.289 121 V C 1.971 178.241 176.094 0.295 0.000 1.336 121 V CA -0.107 62.398 62.300 0.343 0.000 1.137 121 V CB -0.422 31.606 31.823 0.341 0.000 0.966 121 V HN 0.281 nan 8.190 nan 0.000 0.428 122 R N 1.936 122.521 120.500 0.143 0.000 2.103 122 R HA -0.259 4.084 4.340 0.005 0.000 0.242 122 R C 2.433 178.774 176.300 0.068 0.000 1.142 122 R CA 2.414 58.573 56.100 0.099 0.000 0.960 122 R CB -0.467 29.866 30.300 0.054 0.000 0.858 122 R HN 0.888 nan 8.270 nan 0.000 0.439 123 Q N -0.462 119.326 119.800 -0.020 0.000 2.248 123 Q HA -0.221 4.122 4.340 0.005 0.000 0.208 123 Q C 1.181 177.092 176.000 -0.149 0.000 0.984 123 Q CA 1.750 57.474 55.803 -0.132 0.000 0.875 123 Q CB -0.482 28.102 28.738 -0.256 0.000 0.910 123 Q HN 0.447 nan 8.270 nan 0.000 0.433 124 Y N 0.972 121.323 120.300 0.084 0.000 2.352 124 Y HA -0.060 4.492 4.550 0.004 0.000 0.292 124 Y C 2.151 178.092 175.900 0.068 0.000 1.136 124 Y CA 1.126 59.285 58.100 0.098 0.000 1.227 124 Y CB 0.345 38.887 38.460 0.136 0.000 0.991 124 Y HN 0.242 nan 8.280 nan 0.000 0.545 125 V N -3.511 116.510 119.914 0.178 0.000 3.477 125 V HA 0.223 4.346 4.120 0.005 0.000 0.297 125 V C 0.203 176.337 176.094 0.066 0.000 1.433 125 V CA -0.413 61.954 62.300 0.112 0.000 1.052 125 V CB -0.173 31.716 31.823 0.111 0.000 0.895 125 V HN -0.046 nan 8.190 nan 0.000 0.438 126 Q N 2.051 121.881 119.800 0.050 0.000 2.274 126 Q HA 0.391 4.733 4.340 0.005 0.000 0.280 126 Q C 1.402 177.414 176.000 0.021 0.000 1.047 126 Q CA 1.263 57.083 55.803 0.028 0.000 0.907 126 Q CB 0.566 29.311 28.738 0.012 0.000 1.171 126 Q HN 0.997 nan 8.270 nan 0.000 0.381 127 G N 1.955 110.767 108.800 0.020 0.000 2.159 127 G HA2 -0.316 3.647 3.960 0.005 0.000 0.256 127 G HA3 -0.316 3.647 3.960 0.005 0.000 0.256 127 G C 0.712 175.621 174.900 0.016 0.000 0.977 127 G CA 0.196 45.305 45.100 0.015 0.000 0.652 127 G HN 0.664 nan 8.290 nan 0.000 0.531 128 c N 0.549 119.161 118.600 0.020 0.000 2.618 128 c HA 0.540 5.113 4.570 0.005 0.000 0.264 128 c C 2.304 176.403 174.090 0.015 0.000 1.334 128 c CA 0.576 56.915 56.329 0.017 0.000 1.731 128 c CB -0.941 41.580 42.510 0.018 0.000 1.852 128 c HN 2.077 nan 8.230 nan 0.000 0.566 129 G N 1.294 110.105 108.800 0.017 0.000 2.176 129 G HA2 -0.161 3.802 3.960 0.005 0.000 0.252 129 G HA3 -0.161 3.802 3.960 0.005 0.000 0.252 129 G C 0.045 174.956 174.900 0.018 0.000 1.024 129 G CA 0.585 45.695 45.100 0.016 0.000 0.755 129 G HN 0.900 nan 8.290 nan 0.000 0.507 130 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 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556