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 1vip_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAEMIV KMTGXKNPLS SYSDYGcYcG WGGKGKPQDA TDRccFVHDc DATA SEQUENCE cYEKVKXXSX cXXXXXKPKL SLYSYSFQNG GIVcGXDNHS cKRAVcEcDR DATA SEQUENCE VAATcFRDNL NTYDKKYHNY PPXSQcTGTE QXc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.613 175.510 0.172 0.000 1.280 1 N CA 0.000 53.097 53.050 0.079 0.000 0.885 1 N CB 0.000 38.527 38.487 0.066 0.000 1.341 2 L N -0.469 120.842 121.223 0.147 0.000 2.465 2 L HA 0.163 4.503 4.340 -0.000 0.000 0.224 2 L C 0.965 177.915 176.870 0.132 0.000 1.145 2 L CA 0.734 55.690 54.840 0.194 0.000 0.834 2 L CB -0.616 41.506 42.059 0.104 0.000 0.944 2 L HN 0.409 nan 8.230 nan 0.000 0.451 3 F N 0.519 120.535 119.950 0.109 0.000 2.234 3 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 3 F C 2.614 178.477 175.800 0.105 0.000 1.087 3 F CA 1.191 59.242 58.000 0.084 0.000 1.340 3 F CB -0.318 38.712 39.000 0.049 0.000 1.031 3 F HN 0.118 nan 8.300 nan 0.000 0.500 4 Q N -1.433 118.534 119.800 0.278 0.000 2.137 4 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 4 Q C 2.111 178.278 176.000 0.278 0.000 0.960 4 Q CA 0.936 56.862 55.803 0.205 0.000 0.847 4 Q CB -0.413 28.275 28.738 -0.082 0.000 0.915 4 Q HN 0.319 nan 8.270 nan 0.000 0.448 5 F N 1.666 121.701 119.950 0.142 0.000 2.134 5 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 5 F C 2.098 177.963 175.800 0.108 0.000 1.097 5 F CA 1.164 59.234 58.000 0.117 0.000 1.264 5 F CB -0.693 38.381 39.000 0.124 0.000 1.001 5 F HN 0.001 nan 8.300 nan 0.000 0.479 6 A N -0.096 122.786 122.820 0.104 0.000 1.902 6 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 6 A C 2.197 179.850 177.584 0.115 0.000 1.181 6 A CA 1.672 53.718 52.037 0.015 0.000 0.623 6 A CB -0.886 18.166 19.000 0.087 0.000 0.818 6 A HN 0.498 nan 8.150 nan 0.000 0.443 7 E N -0.702 119.634 120.200 0.228 0.000 2.058 7 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 7 E C 2.078 178.924 176.600 0.409 0.000 0.997 7 E CA 1.658 58.252 56.400 0.323 0.000 0.801 7 E CB -0.246 29.706 29.700 0.420 0.000 0.746 7 E HN 0.670 nan 8.360 nan 0.000 0.450 8 M N -0.010 119.813 119.600 0.372 0.000 2.229 8 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 8 M C 2.185 178.612 176.300 0.213 0.000 1.063 8 M CA 1.174 56.705 55.300 0.385 0.000 1.114 8 M CB -0.124 32.632 32.600 0.260 0.000 1.387 8 M HN 0.143 nan 8.290 nan 0.000 0.420 9 I N -0.695 119.922 120.570 0.079 0.000 2.286 9 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 9 I C 2.232 178.371 176.117 0.036 0.000 1.104 9 I CA 0.871 62.172 61.300 0.002 0.000 1.397 9 I CB -0.259 37.637 38.000 -0.174 0.000 1.072 9 I HN 0.048 nan 8.210 nan 0.000 0.417 10 V N 0.845 120.786 119.914 0.045 0.000 2.358 10 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 10 V C 2.468 178.555 176.094 -0.012 0.000 1.047 10 V CA 1.735 64.050 62.300 0.026 0.000 1.035 10 V CB -0.612 31.234 31.823 0.039 0.000 0.658 10 V HN 0.321 nan 8.190 nan 0.000 0.452 11 K N -0.077 120.299 120.400 -0.040 0.000 2.097 11 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 11 K C 1.978 178.499 176.600 -0.132 0.000 1.050 11 K CA 1.548 57.715 56.287 -0.200 0.000 0.938 11 K CB -0.222 31.923 32.500 -0.592 0.000 0.718 11 K HN 0.216 nan 8.250 nan 0.000 0.442 12 M N -0.108 119.476 119.600 -0.028 0.000 2.236 12 M HA 0.014 4.494 4.480 -0.000 0.000 0.266 12 M C 1.877 178.189 176.300 0.019 0.000 1.070 12 M CA 1.835 57.142 55.300 0.010 0.000 1.137 12 M CB -0.809 31.830 32.600 0.065 0.000 1.378 12 M HN 0.385 nan 8.290 nan 0.000 0.426 13 T N -3.140 111.432 114.554 0.029 0.000 2.969 13 T HA 0.478 4.828 4.350 -0.000 0.000 0.250 13 T C 1.042 175.736 174.700 -0.010 0.000 1.021 13 T CA 0.543 62.660 62.100 0.029 0.000 1.003 13 T CB 0.288 69.206 68.868 0.084 0.000 1.040 13 T HN 0.506 nan 8.240 nan 0.000 0.492 17 N N 3.320 122.001 118.700 -0.031 0.000 2.430 17 N HA 0.115 4.855 4.740 -0.000 0.000 0.265 17 N C -1.684 173.825 175.510 -0.000 0.000 1.100 17 N CA -1.649 51.396 53.050 -0.007 0.000 0.961 17 N CB 0.952 39.432 38.487 -0.012 0.000 1.075 17 N HN 0.216 nan 8.380 nan 0.000 0.478 18 P HA -0.168 nan 4.420 nan 0.000 0.219 18 P C 1.434 178.752 177.300 0.030 0.000 1.146 18 P CA 0.650 63.782 63.100 0.053 0.000 0.808 18 P CB 0.341 32.026 31.700 -0.025 0.000 0.779 19 L N -0.048 121.185 121.223 0.017 0.000 2.131 19 L HA 0.002 4.342 4.340 -0.000 0.000 0.206 19 L C 2.306 179.170 176.870 -0.009 0.000 1.087 19 L CA 1.859 56.714 54.840 0.023 0.000 0.767 19 L CB -1.119 40.958 42.059 0.031 0.000 0.917 19 L HN -0.164 nan 8.230 nan 0.000 0.441 20 S N -1.379 114.295 115.700 -0.044 0.000 2.414 20 S HA -0.033 4.437 4.470 -0.000 0.000 0.227 20 S C 1.800 176.304 174.600 -0.161 0.000 1.022 20 S CA 1.204 59.344 58.200 -0.099 0.000 0.958 20 S CB -0.006 63.152 63.200 -0.070 0.000 0.797 20 S HN 0.523 nan 8.310 nan 0.000 0.493 21 S N -0.551 115.067 115.700 -0.138 0.000 2.599 21 S HA 0.251 4.721 4.470 -0.000 0.000 0.236 21 S C 0.601 174.986 174.600 -0.359 0.000 1.077 21 S CA -0.043 58.031 58.200 -0.210 0.000 0.906 21 S CB -0.053 62.791 63.200 -0.593 0.000 0.804 21 S HN 0.515 nan 8.310 nan 0.000 0.497 22 Y N 1.124 121.401 120.300 -0.037 0.000 2.557 22 Y HA 0.437 4.987 4.550 -0.000 0.000 0.247 22 Y C 1.829 177.729 175.900 0.001 0.000 1.164 22 Y CA -0.521 57.513 58.100 -0.110 0.000 1.218 22 Y CB 0.236 38.466 38.460 -0.383 0.000 1.210 22 Y HN 0.107 nan 8.280 nan 0.000 0.529 23 S N -0.671 115.120 115.700 0.151 0.000 2.501 23 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 23 S C 0.183 174.947 174.600 0.273 0.000 0.997 23 S CA 0.590 58.895 58.200 0.174 0.000 0.919 23 S CB 0.286 63.586 63.200 0.168 0.000 0.778 23 S HN 0.304 nan 8.310 nan 0.000 0.523 24 D N -0.234 120.324 120.400 0.264 0.000 2.365 24 D HA 0.278 4.918 4.640 -0.000 0.000 0.235 24 D C -2.017 174.501 176.300 0.363 0.000 1.368 24 D CA -0.249 53.932 54.000 0.302 0.000 1.001 24 D CB 0.962 41.906 40.800 0.240 0.000 1.364 24 D HN 0.148 nan 8.370 nan 0.000 0.577 25 Y N 2.738 123.155 120.300 0.196 0.000 2.358 25 Y HA 0.443 4.993 4.550 -0.000 0.000 0.324 25 Y C 0.421 176.355 175.900 0.056 0.000 1.123 25 Y CA 0.646 58.827 58.100 0.135 0.000 1.067 25 Y CB 1.307 39.818 38.460 0.085 0.000 1.230 25 Y HN 0.624 nan 8.280 nan 0.000 0.429 26 G N 2.491 111.155 108.800 -0.226 0.000 2.575 26 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 26 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 26 G C 0.642 175.582 174.900 0.067 0.000 1.264 26 G CA 0.028 44.960 45.100 -0.281 0.000 0.935 26 G HN 0.975 nan 8.290 nan 0.000 0.568 27 c N -1.081 117.545 118.600 0.044 0.000 2.799 27 c HA 0.475 5.045 4.570 -0.000 0.000 0.267 27 c C 1.700 175.584 174.090 -0.344 0.000 1.257 27 c CA 1.226 57.502 56.329 -0.088 0.000 1.702 27 c CB -1.123 41.286 42.510 -0.168 0.000 1.934 27 c HN 0.495 nan 8.230 nan 0.000 0.594 28 Y N -1.796 118.610 120.300 0.176 0.000 2.435 28 Y HA 0.255 4.805 4.550 -0.000 0.000 0.270 28 Y C 1.339 177.368 175.900 0.214 0.000 1.093 28 Y CA -0.482 57.742 58.100 0.206 0.000 1.226 28 Y CB -0.246 38.367 38.460 0.255 0.000 1.289 28 Y HN 0.059 nan 8.280 nan 0.000 0.529 29 c N 2.166 120.989 118.600 0.371 0.000 2.555 29 c HA 0.527 5.097 4.570 -0.000 0.000 0.385 29 c C 1.527 175.768 174.090 0.253 0.000 1.296 29 c CA 0.601 57.124 56.329 0.323 0.000 1.757 29 c CB -0.894 41.828 42.510 0.353 0.000 2.445 29 c HN 0.931 nan 8.230 nan 0.000 0.571 30 G N 3.657 112.556 108.800 0.165 0.000 2.559 30 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.282 30 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.282 30 G C -0.275 174.597 174.900 -0.046 0.000 1.177 30 G CA 0.163 45.274 45.100 0.018 0.000 0.960 30 G HN 0.725 nan 8.290 nan 0.000 0.540 31 W N 3.500 124.867 121.300 0.112 0.000 1.606 31 W HA 0.544 5.204 4.660 -0.000 0.000 0.455 31 W C 0.979 177.533 176.519 0.059 0.000 0.711 31 W CA 0.411 57.805 57.345 0.082 0.000 1.876 31 W CB 0.166 29.664 29.460 0.063 0.000 1.776 31 W HN 0.883 nan 8.180 nan 0.000 0.229 32 G N -0.584 108.315 108.800 0.166 0.000 3.265 32 G HA2 0.551 4.511 3.960 -0.000 0.000 0.171 32 G HA3 0.551 4.511 3.960 -0.000 0.000 0.171 32 G C 0.543 175.440 174.900 -0.006 0.000 1.110 32 G CA -0.101 45.023 45.100 0.040 0.000 0.855 32 G HN 0.628 nan 8.290 nan 0.000 0.658 33 G N -1.078 107.604 108.800 -0.197 0.000 2.148 33 G HA2 0.205 4.165 3.960 -0.000 0.000 0.157 33 G HA3 0.205 4.165 3.960 -0.000 0.000 0.157 33 G C -0.151 174.744 174.900 -0.008 0.000 1.012 33 G CA 0.847 45.972 45.100 0.041 0.000 0.677 33 G HN 0.958 nan 8.290 nan 0.000 0.506 34 K N -0.287 119.923 120.400 -0.317 0.000 2.546 34 K HA 0.751 5.071 4.320 -0.000 0.000 0.264 34 K C 0.549 177.020 176.600 -0.215 0.000 0.937 34 K CA 1.204 57.420 56.287 -0.118 0.000 0.833 34 K CB 1.467 33.941 32.500 -0.043 0.000 1.378 34 K HN 1.864 nan 8.250 nan 0.000 0.432 35 G N 2.224 111.014 108.800 -0.017 0.000 2.582 35 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 35 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 35 G C -1.470 173.492 174.900 0.103 0.000 1.311 35 G CA -0.556 44.551 45.100 0.012 0.000 0.915 35 G HN 0.581 nan 8.290 nan 0.000 0.528 36 K N 0.860 121.303 120.400 0.072 0.000 2.207 36 K HA 0.529 4.849 4.320 -0.000 0.000 0.255 36 K C -2.630 173.997 176.600 0.044 0.000 0.941 36 K CA -1.740 54.560 56.287 0.022 0.000 0.825 36 K CB 2.137 34.627 32.500 -0.017 0.000 1.119 36 K HN 0.201 nan 8.250 nan 0.000 0.430 37 P HA -0.033 nan 4.420 nan 0.000 0.261 37 P C 0.146 177.406 177.300 -0.067 0.000 1.203 37 P CA 0.187 63.278 63.100 -0.014 0.000 0.767 37 P CB 0.626 32.263 31.700 -0.105 0.000 0.785 38 Q N 2.059 121.772 119.800 -0.144 0.000 2.167 38 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 38 Q C 0.702 176.519 176.000 -0.306 0.000 0.970 38 Q CA 1.667 57.298 55.803 -0.287 0.000 0.855 38 Q CB -0.173 28.165 28.738 -0.667 0.000 0.911 38 Q HN 0.648 nan 8.270 nan 0.000 0.438 39 D N -3.403 116.829 120.400 -0.279 0.000 2.946 39 D HA 0.292 4.932 4.640 -0.000 0.000 0.337 39 D C 0.340 176.622 176.300 -0.030 0.000 1.332 39 D CA 0.071 53.988 54.000 -0.138 0.000 0.935 39 D CB -0.174 40.526 40.800 -0.166 0.000 1.440 39 D HN -0.149 nan 8.370 nan 0.000 0.540 40 A N -0.304 122.531 122.820 0.025 0.000 1.930 40 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 40 A C 1.973 179.626 177.584 0.115 0.000 1.175 40 A CA 2.420 54.496 52.037 0.065 0.000 0.627 40 A CB -1.234 17.811 19.000 0.073 0.000 0.815 40 A HN 0.594 nan 8.150 nan 0.000 0.443 41 T N -0.190 114.444 114.554 0.133 0.000 2.708 41 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 41 T C 1.717 176.552 174.700 0.225 0.000 1.037 41 T CA 1.704 63.918 62.100 0.190 0.000 1.146 41 T CB -0.408 68.435 68.868 -0.042 0.000 0.865 41 T HN 0.553 nan 8.240 nan 0.000 0.435 42 D N 0.483 120.994 120.400 0.184 0.000 2.178 42 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 42 D C 2.269 178.708 176.300 0.232 0.000 0.980 42 D CA 0.850 54.992 54.000 0.237 0.000 0.842 42 D CB -0.100 40.769 40.800 0.115 0.000 0.948 42 D HN 0.213 nan 8.370 nan 0.000 0.472 43 R N -0.691 119.902 120.500 0.155 0.000 2.092 43 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 43 R C 2.266 178.662 176.300 0.160 0.000 1.119 43 R CA 1.312 57.501 56.100 0.149 0.000 0.970 43 R CB -0.508 29.844 30.300 0.086 0.000 0.864 43 R HN 0.216 nan 8.270 nan 0.000 0.440 44 c N -0.646 118.042 118.600 0.145 0.000 2.413 44 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 44 c C 2.786 176.912 174.090 0.061 0.000 1.265 44 c CA 0.491 56.840 56.329 0.035 0.000 1.752 44 c CB -1.055 41.423 42.510 -0.055 0.000 1.998 44 c HN 0.674 nan 8.230 nan 0.000 0.489 45 c N -0.176 118.577 118.600 0.256 0.000 2.446 45 c HA -0.084 4.486 4.570 -0.000 0.000 0.277 45 c C 2.430 176.632 174.090 0.188 0.000 1.275 45 c CA 0.783 57.281 56.329 0.281 0.000 1.727 45 c CB -1.552 41.192 42.510 0.389 0.000 2.010 45 c HN 0.668 nan 8.230 nan 0.000 0.486 46 F N 1.824 121.751 119.950 -0.038 0.000 2.075 46 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 46 F C 2.244 177.925 175.800 -0.198 0.000 1.113 46 F CA 1.719 59.542 58.000 -0.295 0.000 1.218 46 F CB -0.748 37.963 39.000 -0.482 0.000 0.984 46 F HN 0.024 nan 8.300 nan 0.000 0.472 47 V N 0.659 120.415 119.914 -0.262 0.000 2.392 47 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 47 V C 2.639 178.554 176.094 -0.298 0.000 1.059 47 V CA 2.334 64.445 62.300 -0.315 0.000 1.051 47 V CB -1.144 30.601 31.823 -0.130 0.000 0.658 47 V HN 0.557 nan 8.190 nan 0.000 0.455 48 H N 0.060 118.943 119.070 -0.311 0.000 2.389 48 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 48 H C 1.977 177.046 175.328 -0.433 0.000 1.081 48 H CA 1.791 57.608 56.048 -0.386 0.000 1.345 48 H CB 0.079 29.606 29.762 -0.391 0.000 1.393 48 H HN 0.422 nan 8.280 nan 0.000 0.520 49 D N 0.026 120.229 120.400 -0.329 0.000 2.149 49 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 49 D C 2.504 178.620 176.300 -0.306 0.000 0.972 49 D CA 0.873 54.695 54.000 -0.297 0.000 0.835 49 D CB -0.571 40.157 40.800 -0.120 0.000 0.966 49 D HN 0.370 nan 8.370 nan 0.000 0.476 50 c N 0.341 118.677 118.600 -0.440 0.000 2.429 50 c HA -0.123 4.447 4.570 -0.000 0.000 0.277 50 c C 3.021 176.962 174.090 -0.249 0.000 1.262 50 c CA -0.006 56.096 56.329 -0.378 0.000 1.733 50 c CB -0.990 41.214 42.510 -0.509 0.000 2.010 50 c HN 0.470 nan 8.230 nan 0.000 0.483 51 c N -0.198 118.240 118.600 -0.269 0.000 2.413 51 c HA -0.146 4.424 4.570 -0.000 0.000 0.276 51 c C 2.631 176.665 174.090 -0.093 0.000 1.248 51 c CA 1.048 57.259 56.329 -0.197 0.000 1.742 51 c CB -1.492 40.868 42.510 -0.250 0.000 2.017 51 c HN 0.651 nan 8.230 nan 0.000 0.481 52 Y N 1.121 121.203 120.300 -0.364 0.000 2.224 52 Y HA -0.052 4.498 4.550 -0.000 0.000 0.289 52 Y C 2.590 178.375 175.900 -0.191 0.000 1.146 52 Y CA 1.418 59.342 58.100 -0.293 0.000 1.182 52 Y CB -0.746 37.529 38.460 -0.309 0.000 0.983 52 Y HN 0.392 nan 8.280 nan 0.000 0.524 53 E N 0.020 120.209 120.200 -0.018 0.000 2.204 53 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 53 E C 2.050 178.611 176.600 -0.064 0.000 0.989 53 E CA 0.669 57.043 56.400 -0.043 0.000 0.824 53 E CB -0.138 29.532 29.700 -0.049 0.000 0.756 53 E HN 0.406 nan 8.360 nan 0.000 0.477 54 K N 0.905 121.256 120.400 -0.082 0.000 2.288 54 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 54 K C 1.163 177.709 176.600 -0.090 0.000 1.048 54 K CA 0.796 57.033 56.287 -0.085 0.000 0.956 54 K CB 0.392 32.833 32.500 -0.098 0.000 0.746 54 K HN 0.038 nan 8.250 nan 0.000 0.461 55 V N 0.407 120.257 119.914 -0.107 0.000 2.843 55 V HA 0.248 4.368 4.120 -0.000 0.000 0.366 55 V C -0.626 175.387 176.094 -0.135 0.000 1.283 55 V CA -1.161 61.064 62.300 -0.126 0.000 1.303 55 V CB -0.441 31.287 31.823 -0.159 0.000 1.418 55 V HN 0.045 nan 8.190 nan 0.000 0.598 68 P HA -0.268 nan 4.420 nan 0.000 0.215 68 P C 1.168 178.312 177.300 -0.260 0.000 1.157 68 P CA 1.267 64.086 63.100 -0.468 0.000 0.874 68 P CB 0.326 31.322 31.700 -1.174 0.000 0.790 69 K N -0.218 120.088 120.400 -0.157 0.000 2.217 69 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 69 K C 1.678 178.284 176.600 0.010 0.000 1.051 69 K CA 1.032 57.325 56.287 0.010 0.000 0.952 69 K CB -0.411 32.117 32.500 0.047 0.000 0.736 69 K HN 0.102 nan 8.250 nan 0.000 0.453 70 L N 0.461 121.677 121.223 -0.012 0.000 2.554 70 L HA 0.142 4.482 4.340 -0.000 0.000 0.225 70 L C 0.914 177.792 176.870 0.012 0.000 1.104 70 L CA -0.372 54.472 54.840 0.007 0.000 0.866 70 L CB 0.363 42.423 42.059 0.001 0.000 1.047 70 L HN 0.018 nan 8.230 nan 0.000 0.468 71 S N 1.443 117.149 115.700 0.010 0.000 2.465 71 S HA 0.217 4.687 4.470 -0.000 0.000 0.280 71 S C -0.335 174.283 174.600 0.030 0.000 1.232 71 S CA -0.590 57.631 58.200 0.035 0.000 1.066 71 S CB 0.315 63.551 63.200 0.060 0.000 0.929 71 S HN 0.128 nan 8.310 nan 0.000 0.494 72 L N 8.797 130.017 121.223 -0.005 0.000 2.283 72 L HA 0.467 4.807 4.340 -0.000 0.000 0.287 72 L C -0.583 176.273 176.870 -0.023 0.000 1.073 72 L CA -0.276 54.515 54.840 -0.082 0.000 0.822 72 L CB -0.228 41.804 42.059 -0.046 0.000 1.186 72 L HN 0.718 nan 8.230 nan 0.000 0.436 73 Y N 1.981 122.322 120.300 0.068 0.000 2.699 73 Y HA 0.808 5.358 4.550 -0.000 0.000 0.326 73 Y C -0.048 175.916 175.900 0.106 0.000 1.141 73 Y CA -1.542 56.600 58.100 0.070 0.000 1.246 73 Y CB 0.593 39.086 38.460 0.054 0.000 1.426 73 Y HN 0.481 nan 8.280 nan 0.000 0.559 74 S N 0.692 116.642 115.700 0.417 0.000 2.473 74 S HA 0.726 5.196 4.470 -0.000 0.000 0.307 74 S C -1.555 173.259 174.600 0.358 0.000 1.094 74 S CA -0.380 57.984 58.200 0.274 0.000 1.070 74 S CB 0.018 63.297 63.200 0.132 0.000 1.019 74 S HN 0.891 nan 8.310 nan 0.000 0.480 75 Y N 1.005 121.347 120.300 0.070 0.000 2.689 75 Y HA 0.785 5.335 4.550 -0.000 0.000 0.333 75 Y C -1.020 174.812 175.900 -0.114 0.000 1.208 75 Y CA -0.849 57.247 58.100 -0.007 0.000 1.055 75 Y CB 0.655 39.128 38.460 0.022 0.000 1.304 75 Y HN 0.672 nan 8.280 nan 0.000 0.455 76 S N 0.380 115.938 115.700 -0.236 0.000 2.607 76 S HA 0.760 5.230 4.470 -0.000 0.000 0.273 76 S C -1.845 172.623 174.600 -0.221 0.000 1.148 76 S CA -0.820 57.151 58.200 -0.382 0.000 0.833 76 S CB 1.633 64.745 63.200 -0.147 0.000 1.130 76 S HN 0.525 nan 8.310 nan 0.000 0.470 77 F N 1.215 121.180 119.950 0.026 0.000 2.410 77 F HA 0.552 5.079 4.527 -0.000 0.000 0.349 77 F C 0.733 176.564 175.800 0.052 0.000 1.117 77 F CA -0.199 57.856 58.000 0.092 0.000 1.104 77 F CB 1.362 40.412 39.000 0.083 0.000 1.122 77 F HN 0.549 nan 8.300 nan 0.000 0.483 78 Q N 2.795 122.737 119.800 0.236 0.000 2.274 78 Q HA 0.282 4.622 4.340 -0.000 0.000 0.268 78 Q C -0.620 175.449 176.000 0.116 0.000 1.015 78 Q CA -0.859 55.027 55.803 0.138 0.000 0.775 78 Q CB 1.726 30.518 28.738 0.090 0.000 1.256 78 Q HN 0.596 nan 8.270 nan 0.000 0.442 79 N N 1.385 120.138 118.700 0.088 0.000 2.727 79 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 79 N C 0.208 175.753 175.510 0.058 0.000 1.048 79 N CA 1.476 54.563 53.050 0.061 0.000 0.714 79 N CB -1.103 37.412 38.487 0.048 0.000 0.959 79 N HN 1.133 nan 8.380 nan 0.000 0.544 80 G N -1.864 106.975 108.800 0.065 0.000 2.256 80 G HA2 0.125 4.085 3.960 -0.000 0.000 0.272 80 G HA3 0.125 4.085 3.960 -0.000 0.000 0.272 80 G C 0.402 175.348 174.900 0.077 0.000 1.076 80 G CA 0.620 45.749 45.100 0.049 0.000 0.882 80 G HN 1.137 nan 8.290 nan 0.000 0.497 81 G N -1.465 107.417 108.800 0.137 0.000 2.600 81 G HA2 0.702 4.662 3.960 -0.000 0.000 0.293 81 G HA3 0.702 4.662 3.960 -0.000 0.000 0.293 81 G C -1.104 173.957 174.900 0.269 0.000 1.408 81 G CA -0.724 44.470 45.100 0.158 0.000 0.782 81 G HN 0.718 nan 8.290 nan 0.000 0.482 82 I N -0.173 120.529 120.570 0.219 0.000 2.493 82 I HA 0.565 4.735 4.170 -0.000 0.000 0.298 82 I C -0.501 175.696 176.117 0.133 0.000 0.998 82 I CA -1.103 60.337 61.300 0.234 0.000 1.137 82 I CB 2.382 40.486 38.000 0.175 0.000 1.310 82 I HN 0.166 nan 8.210 nan 0.000 0.445 83 V N 4.723 124.716 119.914 0.132 0.000 2.443 83 V HA 0.239 4.359 4.120 -0.000 0.000 0.293 83 V C -0.496 175.654 176.094 0.095 0.000 1.021 83 V CA -0.684 61.664 62.300 0.080 0.000 0.848 83 V CB 1.482 33.342 31.823 0.062 0.000 0.998 83 V HN 0.816 nan 8.190 nan 0.000 0.424 84 c N 4.964 123.591 118.600 0.045 0.000 2.566 84 c HA 0.649 5.219 4.570 -0.000 0.000 0.393 84 c C 1.255 175.369 174.090 0.039 0.000 1.309 84 c CA -0.114 56.237 56.329 0.037 0.000 1.801 84 c CB -0.556 41.914 42.510 -0.067 0.000 2.493 84 c HN 1.043 nan 8.230 nan 0.000 0.575 88 N N 0.531 119.264 118.700 0.054 0.000 2.251 88 N HA -0.137 4.603 4.740 -0.000 0.000 0.181 88 N C 0.691 176.232 175.510 0.051 0.000 1.019 88 N CA 0.578 53.653 53.050 0.041 0.000 0.862 88 N CB -0.083 38.431 38.487 0.044 0.000 0.992 88 N HN 0.448 nan 8.380 nan 0.000 0.429 89 H N 2.253 121.320 119.070 -0.005 0.000 3.082 89 H HA 0.087 4.643 4.556 -0.000 0.000 0.275 89 H C 1.410 176.726 175.328 -0.019 0.000 1.032 89 H CA 0.166 56.209 56.048 -0.008 0.000 1.477 89 H CB 0.746 30.508 29.762 0.001 0.000 1.520 89 H HN 0.248 nan 8.280 nan 0.000 0.521 90 S N 2.597 118.077 115.700 -0.368 0.000 2.372 90 S HA -0.319 4.151 4.470 -0.000 0.000 0.227 90 S C 2.413 176.834 174.600 -0.298 0.000 1.044 90 S CA 1.455 59.474 58.200 -0.301 0.000 1.050 90 S CB -0.929 62.108 63.200 -0.272 0.000 0.901 90 S HN 0.727 nan 8.310 nan 0.000 0.447 91 c N 1.883 120.202 118.600 -0.468 0.000 2.440 91 c HA 0.102 4.672 4.570 -0.000 0.000 0.278 91 c C 2.873 176.940 174.090 -0.037 0.000 1.295 91 c CA 0.902 57.114 56.329 -0.195 0.000 1.738 91 c CB -1.052 41.411 42.510 -0.077 0.000 1.987 91 c HN 0.647 nan 8.230 nan 0.000 0.492 92 K N -0.224 120.251 120.400 0.124 0.000 2.167 92 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 92 K C 2.322 178.915 176.600 -0.011 0.000 1.052 92 K CA 0.642 57.016 56.287 0.146 0.000 0.956 92 K CB -0.195 32.474 32.500 0.282 0.000 0.735 92 K HN 0.387 nan 8.250 nan 0.000 0.451 93 R N 0.792 121.267 120.500 -0.042 0.000 2.092 93 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 93 R C 2.124 178.320 176.300 -0.173 0.000 1.119 93 R CA 1.265 57.303 56.100 -0.104 0.000 0.970 93 R CB -0.094 30.162 30.300 -0.074 0.000 0.864 93 R HN 0.167 nan 8.270 nan 0.000 0.440 94 A N -0.055 122.670 122.820 -0.160 0.000 1.897 94 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 94 A C 2.169 179.626 177.584 -0.212 0.000 1.181 94 A CA 1.200 53.135 52.037 -0.170 0.000 0.620 94 A CB -0.320 18.591 19.000 -0.148 0.000 0.821 94 A HN 0.196 nan 8.150 nan 0.000 0.443 95 V N -1.077 118.695 119.914 -0.236 0.000 2.427 95 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 95 V C 2.652 178.468 176.094 -0.464 0.000 1.051 95 V CA 1.785 63.921 62.300 -0.272 0.000 1.048 95 V CB -0.986 30.733 31.823 -0.173 0.000 0.666 95 V HN 0.792 nan 8.190 nan 0.000 0.456 96 c N 0.199 118.324 118.600 -0.792 0.000 2.429 96 c HA -0.136 4.434 4.570 -0.000 0.000 0.277 96 c C 2.772 176.544 174.090 -0.529 0.000 1.262 96 c CA 1.115 56.763 56.329 -1.134 0.000 1.733 96 c CB -0.927 41.024 42.510 -0.932 0.000 2.010 96 c HN 0.570 nan 8.230 nan 0.000 0.483 97 E N -0.211 119.784 120.200 -0.340 0.000 2.152 97 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 97 E C 2.255 178.735 176.600 -0.200 0.000 0.983 97 E CA 1.242 57.508 56.400 -0.223 0.000 0.818 97 E CB -0.532 29.066 29.700 -0.170 0.000 0.758 97 E HN 0.760 nan 8.360 nan 0.000 0.467 98 c N 1.212 119.689 118.600 -0.205 0.000 2.432 98 c HA -0.126 4.444 4.570 -0.000 0.000 0.277 98 c C 2.240 176.217 174.090 -0.188 0.000 1.249 98 c CA 0.690 56.907 56.329 -0.185 0.000 1.725 98 c CB -0.733 41.691 42.510 -0.143 0.000 2.028 98 c HN 0.391 nan 8.230 nan 0.000 0.477 99 D N 0.049 120.312 120.400 -0.229 0.000 2.144 99 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 99 D C 2.275 178.476 176.300 -0.165 0.000 0.978 99 D CA 0.859 54.663 54.000 -0.327 0.000 0.833 99 D CB -0.513 40.166 40.800 -0.201 0.000 0.961 99 D HN 0.477 nan 8.370 nan 0.000 0.470 100 R N 0.786 121.184 120.500 -0.169 0.000 2.080 100 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 100 R C 2.255 178.494 176.300 -0.101 0.000 1.137 100 R CA 1.941 57.973 56.100 -0.112 0.000 0.943 100 R CB -0.224 30.002 30.300 -0.124 0.000 0.846 100 R HN 0.226 nan 8.270 nan 0.000 0.431 101 V N -1.749 118.086 119.914 -0.132 0.000 2.548 101 V HA 0.035 4.155 4.120 -0.000 0.000 0.249 101 V C 2.238 178.208 176.094 -0.206 0.000 1.055 101 V CA 1.548 63.766 62.300 -0.136 0.000 1.065 101 V CB -0.862 30.885 31.823 -0.127 0.000 0.681 101 V HN 0.385 nan 8.190 nan 0.000 0.462 102 A N 0.748 123.408 122.820 -0.266 0.000 1.930 102 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 102 A C 2.463 179.558 177.584 -0.816 0.000 1.175 102 A CA 2.021 53.755 52.037 -0.503 0.000 0.627 102 A CB -0.927 17.790 19.000 -0.472 0.000 0.815 102 A HN 0.897 nan 8.150 nan 0.000 0.443 103 A N -0.171 122.447 122.820 -0.336 0.000 1.898 103 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 103 A C 2.401 179.911 177.584 -0.123 0.000 1.181 103 A CA 2.332 54.266 52.037 -0.171 0.000 0.620 103 A CB -1.268 17.785 19.000 0.089 0.000 0.819 103 A HN 0.696 nan 8.150 nan 0.000 0.442 104 T N -3.380 111.114 114.554 -0.100 0.000 2.951 104 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 104 T C 1.910 176.572 174.700 -0.063 0.000 1.073 104 T CA 1.217 63.291 62.100 -0.042 0.000 1.134 104 T CB -1.167 67.686 68.868 -0.024 0.000 0.884 104 T HN 0.443 nan 8.240 nan 0.000 0.479 105 c N 0.582 119.084 118.600 -0.163 0.000 2.440 105 c HA 0.058 4.628 4.570 -0.000 0.000 0.278 105 c C 2.266 176.339 174.090 -0.029 0.000 1.295 105 c CA 0.126 56.374 56.329 -0.135 0.000 1.738 105 c CB -1.973 40.396 42.510 -0.236 0.000 1.987 105 c HN 0.517 nan 8.230 nan 0.000 0.492 106 F N 1.255 121.171 119.950 -0.056 0.000 2.186 106 F HA 0.031 4.558 4.527 -0.000 0.000 0.299 106 F C 2.615 178.414 175.800 -0.000 0.000 1.090 106 F CA 1.506 59.466 58.000 -0.066 0.000 1.307 106 F CB -1.155 37.681 39.000 -0.273 0.000 1.019 106 F HN 0.271 nan 8.300 nan 0.000 0.489 107 R N 0.631 121.234 120.500 0.172 0.000 2.092 107 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 107 R C 1.455 177.807 176.300 0.087 0.000 1.119 107 R CA 1.762 57.925 56.100 0.106 0.000 0.970 107 R CB -0.406 29.933 30.300 0.065 0.000 0.864 107 R HN 0.135 nan 8.270 nan 0.000 0.440 108 D N 0.280 120.725 120.400 0.075 0.000 2.264 108 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 108 D C 0.520 176.868 176.300 0.080 0.000 0.966 108 D CA 0.881 54.917 54.000 0.061 0.000 0.864 108 D CB -0.052 40.772 40.800 0.040 0.000 0.933 108 D HN 0.254 nan 8.370 nan 0.000 0.499 109 N N 0.031 118.802 118.700 0.118 0.000 2.282 109 N HA 0.133 4.873 4.740 -0.000 0.000 0.240 109 N C 1.378 176.988 175.510 0.168 0.000 1.182 109 N CA -0.061 53.071 53.050 0.136 0.000 0.874 109 N CB 0.956 39.535 38.487 0.154 0.000 1.126 109 N HN 0.175 nan 8.380 nan 0.000 0.516 110 L N 1.036 122.344 121.223 0.142 0.000 2.362 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.219 110 L C 2.052 179.001 176.870 0.133 0.000 1.134 110 L CA 0.764 55.681 54.840 0.128 0.000 0.807 110 L CB -0.209 41.883 42.059 0.055 0.000 0.927 110 L HN 0.231 nan 8.230 nan 0.000 0.447 111 N N -1.388 117.379 118.700 0.111 0.000 2.270 111 N HA -0.136 4.604 4.740 -0.000 0.000 0.181 111 N C 1.407 176.987 175.510 0.117 0.000 1.016 111 N CA 1.481 54.588 53.050 0.096 0.000 0.870 111 N CB -0.631 37.899 38.487 0.071 0.000 0.979 111 N HN 0.107 nan 8.380 nan 0.000 0.431 112 T N -0.578 114.059 114.554 0.138 0.000 3.060 112 T HA 0.021 4.371 4.350 -0.000 0.000 0.249 112 T C -0.227 174.582 174.700 0.182 0.000 1.079 112 T CA -0.428 61.755 62.100 0.138 0.000 1.013 112 T CB -0.395 68.541 68.868 0.114 0.000 0.975 112 T HN 0.249 nan 8.240 nan 0.000 0.518 113 Y N 3.561 123.918 120.300 0.094 0.000 2.745 113 Y HA 0.200 4.750 4.550 -0.000 0.000 0.335 113 Y C -0.095 175.879 175.900 0.123 0.000 1.212 113 Y CA -0.512 57.652 58.100 0.107 0.000 1.535 113 Y CB 0.031 38.492 38.460 0.003 0.000 1.220 113 Y HN -0.055 nan 8.280 nan 0.000 0.531 114 D N 5.344 125.678 120.400 -0.110 0.000 2.593 114 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 114 D C 0.202 176.311 176.300 -0.319 0.000 1.140 114 D CA -0.575 53.366 54.000 -0.098 0.000 0.855 114 D CB 1.554 42.332 40.800 -0.036 0.000 1.267 114 D HN 0.615 nan 8.370 nan 0.000 0.532 115 K N 2.243 122.489 120.400 -0.256 0.000 2.442 115 K HA -0.136 4.184 4.320 -0.000 0.000 0.198 115 K C 1.715 178.099 176.600 -0.360 0.000 1.044 115 K CA 0.497 56.563 56.287 -0.367 0.000 0.948 115 K CB 0.290 32.721 32.500 -0.115 0.000 0.762 115 K HN 0.351 nan 8.250 nan 0.000 0.472 116 K N 0.534 120.685 120.400 -0.414 0.000 2.127 116 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 116 K C 0.969 177.223 176.600 -0.577 0.000 1.047 116 K CA 1.613 57.594 56.287 -0.508 0.000 0.927 116 K CB -0.096 31.970 32.500 -0.723 0.000 0.716 116 K HN 0.168 nan 8.250 nan 0.000 0.450 117 Y N 0.244 120.181 120.300 -0.604 0.000 2.490 117 Y HA 0.112 4.662 4.550 -0.000 0.000 0.281 117 Y C 0.202 175.753 175.900 -0.582 0.000 1.174 117 Y CA 0.012 57.572 58.100 -0.900 0.000 1.295 117 Y CB -0.325 37.135 38.460 -1.666 0.000 1.062 117 Y HN 0.098 nan 8.280 nan 0.000 0.522 118 H N 1.437 120.382 119.070 -0.209 0.000 2.764 118 H HA 0.037 4.593 4.556 -0.000 0.000 0.341 118 H C 0.323 175.675 175.328 0.039 0.000 1.072 118 H CA -0.324 55.711 56.048 -0.022 0.000 1.444 118 H CB 0.283 30.060 29.762 0.025 0.000 1.458 118 H HN 0.192 nan 8.280 nan 0.000 0.572 119 N N 1.903 120.725 118.700 0.203 0.000 2.725 119 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 119 N C -0.927 174.674 175.510 0.152 0.000 1.031 119 N CA 0.522 53.651 53.050 0.131 0.000 0.720 119 N CB -1.220 37.309 38.487 0.069 0.000 0.930 119 N HN 0.470 nan 8.380 nan 0.000 0.543 120 Y N 1.513 121.825 120.300 0.020 0.000 2.620 120 Y HA 0.113 4.662 4.550 -0.000 0.000 0.330 120 Y C -1.537 174.362 175.900 -0.003 0.000 1.186 120 Y CA -1.637 56.463 58.100 -0.000 0.000 1.467 120 Y CB 0.296 38.769 38.460 0.021 0.000 1.262 120 Y HN 0.113 nan 8.280 nan 0.000 0.550 121 P HA 0.051 nan 4.420 nan 0.000 0.262 121 P C -2.433 174.707 177.300 -0.268 0.000 1.199 121 P CA -0.593 62.334 63.100 -0.289 0.000 0.763 121 P CB 0.204 31.709 31.700 -0.325 0.000 0.790 125 Q N 0.785 120.474 119.800 -0.185 0.000 2.398 125 Q HA 0.327 4.667 4.340 -0.000 0.000 0.204 125 Q C 0.118 176.110 176.000 -0.014 0.000 0.932 125 Q CA 0.557 56.263 55.803 -0.162 0.000 0.916 125 Q CB -0.053 28.394 28.738 -0.485 0.000 1.024 125 Q HN 0.670 nan 8.270 nan 0.000 0.504 126 c N 1.993 120.583 118.600 -0.016 0.000 2.168 126 c HA 0.454 5.024 4.570 -0.000 0.000 0.333 126 c C 0.631 174.719 174.090 -0.003 0.000 1.106 126 c CA -0.605 55.733 56.329 0.015 0.000 1.574 126 c CB -0.604 41.900 42.510 -0.010 0.000 2.055 126 c HN 0.095 nan 8.230 nan 0.000 0.473 127 T N 2.019 116.580 114.554 0.013 0.000 2.848 127 T HA 0.698 5.048 4.350 -0.000 0.000 0.285 127 T C 0.138 174.850 174.700 0.019 0.000 0.995 127 T CA 1.200 63.306 62.100 0.010 0.000 0.970 127 T CB 0.977 69.849 68.868 0.007 0.000 0.976 127 T HN 1.461 nan 8.240 nan 0.000 0.441 128 G N 2.866 111.678 108.800 0.020 0.000 2.627 128 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 128 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 128 G C -0.508 174.417 174.900 0.041 0.000 1.331 128 G CA -0.292 44.824 45.100 0.026 0.000 0.891 128 G HN 0.948 nan 8.290 nan 0.000 0.539 129 T N 0.368 114.948 114.554 0.043 0.000 2.893 129 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 129 T C -0.778 173.945 174.700 0.039 0.000 1.028 129 T CA -0.203 61.936 62.100 0.065 0.000 0.995 129 T CB 1.982 70.889 68.868 0.064 0.000 1.051 129 T HN 0.762 nan 8.240 nan 0.000 0.470 130 E N 1.469 121.697 120.200 0.047 0.000 2.234 130 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 130 E C -0.772 175.901 176.600 0.123 0.000 0.877 130 E CA -0.497 55.873 56.400 -0.050 0.000 0.758 130 E CB 1.663 31.103 29.700 -0.434 0.000 1.170 130 E HN 0.515 nan 8.360 nan 0.000 0.415 133 c N 0.000 118.711 118.600 0.185 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 133 c CA 0.000 56.337 56.329 0.013 0.000 1.963 133 c CB 0.000 42.425 42.510 -0.142 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568