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 3hrl_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXXXXXXSEA EAKLWQHLRA GRLNGYKFRR DATA SEQUENCE QQPXGNYIVD FXCVTPKLIV EADGXXXXXX XVYDHARTVY LNSLGFTVLR DATA SEQUENCE FWNHEILQQT NDVLAEILRV LQELEK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.560 177.584 -0.039 0.000 1.274 0 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 28 E N 0.756 120.995 120.200 0.066 0.000 2.058 28 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 28 E C 2.048 178.704 176.600 0.094 0.000 0.997 28 E CA 1.765 58.209 56.400 0.074 0.000 0.801 28 E CB -0.523 29.216 29.700 0.065 0.000 0.746 28 E HN 0.763 nan 8.360 nan 0.000 0.450 29 A N 0.768 123.648 122.820 0.100 0.000 1.898 29 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 29 A C 1.918 179.598 177.584 0.160 0.000 1.181 29 A CA 1.604 53.709 52.037 0.114 0.000 0.620 29 A CB -0.467 18.602 19.000 0.115 0.000 0.819 29 A HN 0.326 nan 8.150 nan 0.000 0.442 30 E N -0.156 120.152 120.200 0.181 0.000 2.051 30 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 30 E C 2.310 179.120 176.600 0.350 0.000 0.991 30 E CA 1.072 57.650 56.400 0.296 0.000 0.799 30 E CB -0.303 29.476 29.700 0.132 0.000 0.748 30 E HN 0.606 nan 8.360 nan 0.000 0.449 31 A N 1.454 124.409 122.820 0.225 0.000 1.902 31 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 31 A C 2.054 179.770 177.584 0.220 0.000 1.181 31 A CA 1.715 53.895 52.037 0.238 0.000 0.623 31 A CB -0.388 18.704 19.000 0.155 0.000 0.818 31 A HN 0.076 nan 8.150 nan 0.000 0.443 32 K N -0.944 119.553 120.400 0.161 0.000 2.057 32 K HA -0.119 4.200 4.320 -0.001 0.000 0.207 32 K C 1.882 178.575 176.600 0.156 0.000 1.049 32 K CA 1.468 57.831 56.287 0.127 0.000 0.931 32 K CB -0.253 32.309 32.500 0.104 0.000 0.714 32 K HN 0.330 nan 8.250 nan 0.000 0.440 33 L N 0.781 122.080 121.223 0.128 0.000 2.093 33 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 33 L C 1.903 178.729 176.870 -0.074 0.000 1.085 33 L CA 1.541 56.377 54.840 -0.006 0.000 0.755 33 L CB -0.654 41.318 42.059 -0.145 0.000 0.904 33 L HN 0.423 nan 8.230 nan 0.000 0.435 34 W N 0.374 121.576 121.300 -0.163 0.000 2.350 34 W HA -0.276 4.384 4.660 0.000 0.000 0.289 34 W C 2.033 178.484 176.519 -0.113 0.000 1.215 34 W CA 1.261 58.532 57.345 -0.124 0.000 1.236 34 W CB 0.092 29.663 29.460 0.185 0.000 1.130 34 W HN 0.397 nan 8.180 nan 0.000 0.541 35 Q N -1.122 118.582 119.800 -0.160 0.000 2.170 35 Q HA -0.239 4.101 4.340 -0.001 0.000 0.203 35 Q C 1.839 177.543 176.000 -0.493 0.000 0.976 35 Q CA 1.457 57.024 55.803 -0.394 0.000 0.858 35 Q CB -0.643 27.846 28.738 -0.414 0.000 0.907 35 Q HN 0.451 nan 8.270 nan 0.000 0.433 36 H N -0.159 118.765 119.070 -0.243 0.000 2.482 36 H HA 0.112 4.667 4.556 -0.001 0.000 0.286 36 H C 1.870 177.031 175.328 -0.277 0.000 1.017 36 H CA 0.774 56.683 56.048 -0.231 0.000 1.322 36 H CB 0.462 30.100 29.762 -0.207 0.000 1.426 36 H HN 0.229 nan 8.280 nan 0.000 0.546 37 L N 1.149 122.204 121.223 -0.280 0.000 2.463 37 L HA 0.082 4.421 4.340 -0.001 0.000 0.219 37 L C 1.316 178.014 176.870 -0.287 0.000 1.088 37 L CA -0.014 54.636 54.840 -0.317 0.000 0.849 37 L CB 0.120 41.812 42.059 -0.611 0.000 1.012 37 L HN 0.110 nan 8.230 nan 0.000 0.468 38 R N 1.320 121.361 120.500 -0.765 0.000 2.738 38 R HA 0.376 4.716 4.340 -0.001 0.000 0.268 38 R C 0.711 176.784 176.300 -0.379 0.000 1.062 38 R CA 0.385 55.889 56.100 -0.994 0.000 1.158 38 R CB 0.307 29.550 30.300 -1.761 0.000 1.046 38 R HN 0.028 nan 8.270 nan 0.000 0.493 39 A N 0.999 123.693 122.820 -0.210 0.000 2.860 39 A HA -0.147 4.172 4.320 -0.001 0.000 0.267 39 A C 1.266 178.824 177.584 -0.044 0.000 1.421 39 A CA 1.335 53.312 52.037 -0.100 0.000 0.831 39 A CB -2.250 16.668 19.000 -0.137 0.000 1.041 39 A HN 2.236 nan 8.150 nan 0.000 0.623 40 G N -1.805 107.003 108.800 0.013 0.000 2.203 40 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 40 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 40 G C 0.714 175.633 174.900 0.032 0.000 1.012 40 G CA 1.378 46.509 45.100 0.052 0.000 0.749 40 G HN 1.127 nan 8.290 nan 0.000 0.512 41 R N -1.304 119.193 120.500 -0.006 0.000 2.148 41 R HA 0.094 4.434 4.340 -0.001 0.000 0.227 41 R C 1.385 177.707 176.300 0.038 0.000 1.103 41 R CA 0.847 56.937 56.100 -0.017 0.000 0.983 41 R CB 0.001 30.254 30.300 -0.078 0.000 0.874 41 R HN 0.400 nan 8.270 nan 0.000 0.451 42 L N 2.322 123.604 121.223 0.098 0.000 2.358 42 L HA 0.158 4.497 4.340 -0.001 0.000 0.274 42 L C -0.711 176.303 176.870 0.240 0.000 1.136 42 L CA 0.129 55.059 54.840 0.149 0.000 0.970 42 L CB -0.064 42.087 42.059 0.153 0.000 1.314 42 L HN 0.158 nan 8.230 nan 0.000 0.427 43 N N 3.585 122.369 118.700 0.139 0.000 2.708 43 N HA -0.226 4.513 4.740 -0.001 0.000 0.249 43 N C 1.058 176.525 175.510 -0.072 0.000 1.097 43 N CA 1.354 54.457 53.050 0.089 0.000 0.710 43 N CB -1.328 37.278 38.487 0.199 0.000 1.032 43 N HN 0.988 nan 8.380 nan 0.000 0.551 44 G N -3.040 105.736 108.800 -0.040 0.000 2.205 44 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.261 44 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.261 44 G C 0.029 174.853 174.900 -0.126 0.000 0.980 44 G CA 0.317 45.345 45.100 -0.120 0.000 0.632 44 G HN 0.466 nan 8.290 nan 0.000 0.533 45 Y N 1.472 121.813 120.300 0.069 0.000 2.442 45 Y HA 0.438 4.987 4.550 -0.001 0.000 0.330 45 Y C 1.215 177.156 175.900 0.069 0.000 1.129 45 Y CA 0.239 58.364 58.100 0.043 0.000 1.365 45 Y CB 0.678 39.182 38.460 0.073 0.000 1.233 45 Y HN 0.033 nan 8.280 nan 0.000 0.529 46 K N 4.449 124.916 120.400 0.110 0.000 2.253 46 K HA 0.352 4.671 4.320 -0.001 0.000 0.277 46 K C -1.339 175.284 176.600 0.038 0.000 1.053 46 K CA -0.276 56.080 56.287 0.114 0.000 0.892 46 K CB 0.591 33.137 32.500 0.076 0.000 1.102 46 K HN 0.410 nan 8.250 nan 0.000 0.469 47 F N 1.676 121.768 119.950 0.236 0.000 2.492 47 F HA 0.466 4.993 4.527 -0.001 0.000 0.327 47 F C 0.592 176.651 175.800 0.432 0.000 1.079 47 F CA -0.754 57.442 58.000 0.327 0.000 0.967 47 F CB 1.626 40.851 39.000 0.376 0.000 1.169 47 F HN 0.230 nan 8.300 nan 0.000 0.472 48 R N 1.242 122.074 120.500 0.553 0.000 2.832 48 R HA 0.650 4.990 4.340 -0.001 0.000 0.271 48 R C -0.831 175.597 176.300 0.213 0.000 0.996 48 R CA -1.254 55.086 56.100 0.400 0.000 0.977 48 R CB 2.516 32.947 30.300 0.218 0.000 1.168 48 R HN 0.682 nan 8.270 nan 0.000 0.482 49 R N 0.351 120.744 120.500 -0.177 0.000 2.720 49 R HA 0.308 4.647 4.340 -0.001 0.000 0.272 49 R C -0.778 175.317 176.300 -0.341 0.000 0.991 49 R CA -0.773 55.059 56.100 -0.447 0.000 1.010 49 R CB 1.124 30.809 30.300 -1.024 0.000 1.141 49 R HN 0.566 nan 8.270 nan 0.000 0.494 50 Q N 0.613 120.180 119.800 -0.389 0.000 2.443 50 Q HA -0.186 4.154 4.340 -0.001 0.000 0.337 50 Q C -0.902 175.001 176.000 -0.163 0.000 1.401 50 Q CA 0.622 56.263 55.803 -0.271 0.000 0.943 50 Q CB -0.780 27.802 28.738 -0.261 0.000 1.177 50 Q HN 0.550 nan 8.270 nan 0.000 0.394 51 Q N 0.508 120.229 119.800 -0.132 0.000 2.296 51 Q HA 0.355 4.695 4.340 -0.001 0.000 0.257 51 Q C -2.042 173.918 176.000 -0.066 0.000 0.942 51 Q CA -1.794 53.962 55.803 -0.077 0.000 0.939 51 Q CB 1.054 29.759 28.738 -0.056 0.000 1.198 51 Q HN 0.157 nan 8.270 nan 0.000 0.429 55 N N 0.117 118.409 118.700 -0.679 0.000 2.571 55 N HA 0.167 4.906 4.740 -0.001 0.000 0.189 55 N C -0.500 174.574 175.510 -0.728 0.000 1.154 55 N CA 0.655 53.224 53.050 -0.801 0.000 0.907 55 N CB -0.150 37.615 38.487 -1.203 0.000 0.977 55 N HN 0.364 nan 8.380 nan 0.000 0.449 56 Y N -0.501 119.720 120.300 -0.133 0.000 2.598 56 Y HA 0.580 5.129 4.550 -0.001 0.000 0.340 56 Y C 0.115 175.959 175.900 -0.093 0.000 1.038 56 Y CA -1.099 56.936 58.100 -0.109 0.000 1.100 56 Y CB 1.566 39.969 38.460 -0.094 0.000 1.281 56 Y HN -0.278 nan 8.280 nan 0.000 0.488 57 I N 2.836 123.449 120.570 0.072 0.000 2.418 57 I HA 0.439 4.608 4.170 -0.001 0.000 0.287 57 I C -0.890 175.190 176.117 -0.063 0.000 1.008 57 I CA -1.130 60.156 61.300 -0.024 0.000 1.104 57 I CB 1.549 39.512 38.000 -0.061 0.000 1.264 57 I HN 0.386 nan 8.210 nan 0.000 0.438 58 V N 1.725 121.580 119.914 -0.097 0.000 2.532 58 V HA 0.445 4.565 4.120 -0.001 0.000 0.295 58 V C 0.458 176.424 176.094 -0.214 0.000 1.041 58 V CA -0.384 61.835 62.300 -0.134 0.000 0.926 58 V CB 1.691 33.437 31.823 -0.130 0.000 0.992 58 V HN 0.605 nan 8.190 nan 0.000 0.457 59 D N 2.388 122.624 120.400 -0.273 0.000 2.092 59 D HA 0.036 4.675 4.640 -0.001 0.000 0.193 59 D C 0.206 175.954 176.300 -0.920 0.000 0.994 59 D CA 2.198 55.835 54.000 -0.605 0.000 0.828 59 D CB -0.112 40.347 40.800 -0.567 0.000 0.963 59 D HN 0.601 nan 8.370 nan 0.000 0.450 63 V N 2.920 122.861 119.914 0.045 0.000 2.825 63 V HA 0.172 4.291 4.120 -0.001 0.000 0.246 63 V C 1.208 177.283 176.094 -0.032 0.000 1.068 63 V CA 1.674 64.021 62.300 0.079 0.000 1.088 63 V CB 0.272 32.152 31.823 0.096 0.000 0.733 63 V HN 0.928 nan 8.190 nan 0.000 0.468 64 T N 3.063 117.603 114.554 -0.023 0.000 2.934 64 T HA 0.398 4.747 4.350 -0.001 0.000 0.328 64 T C -2.460 172.271 174.700 0.052 0.000 1.068 64 T CA -0.896 61.199 62.100 -0.010 0.000 1.018 64 T CB 1.845 70.715 68.868 0.004 0.000 1.009 64 T HN 0.215 nan 8.240 nan 0.000 0.471 65 P HA 0.331 nan 4.420 nan 0.000 0.277 65 P C -0.696 176.532 177.300 -0.120 0.000 1.271 65 P CA -0.773 62.289 63.100 -0.063 0.000 0.795 65 P CB 1.150 32.818 31.700 -0.054 0.000 1.101 66 K N 0.598 120.868 120.400 -0.215 0.000 2.250 66 K HA 0.369 4.688 4.320 -0.001 0.000 0.285 66 K C -0.477 176.081 176.600 -0.071 0.000 1.097 66 K CA -0.319 55.738 56.287 -0.384 0.000 0.913 66 K CB -0.228 31.659 32.500 -1.021 0.000 1.179 66 K HN 0.263 nan 8.250 nan 0.000 0.462 67 L N 4.718 126.058 121.223 0.196 0.000 2.464 67 L HA 0.503 4.843 4.340 -0.001 0.000 0.266 67 L C -1.377 175.715 176.870 0.371 0.000 0.965 67 L CA -0.497 54.496 54.840 0.255 0.000 0.833 67 L CB 1.516 43.656 42.059 0.135 0.000 1.296 67 L HN 0.467 nan 8.230 nan 0.000 0.405 68 I N 4.991 125.753 120.570 0.320 0.000 2.441 68 I HA 0.593 4.762 4.170 -0.001 0.000 0.295 68 I C -0.831 175.432 176.117 0.243 0.000 0.994 68 I CA -0.908 60.535 61.300 0.238 0.000 1.144 68 I CB 2.032 40.065 38.000 0.055 0.000 1.314 68 I HN 0.276 nan 8.210 nan 0.000 0.445 69 V N 5.816 125.923 119.914 0.321 0.000 2.540 69 V HA 0.458 4.578 4.120 -0.001 0.000 0.302 69 V C -0.390 175.882 176.094 0.297 0.000 1.035 69 V CA -0.626 61.859 62.300 0.307 0.000 0.873 69 V CB 1.883 33.907 31.823 0.335 0.000 0.992 69 V HN 0.690 nan 8.190 nan 0.000 0.428 70 E N 2.311 122.621 120.200 0.182 0.000 2.317 70 E HA 0.767 5.116 4.350 -0.001 0.000 0.270 70 E C -0.842 175.833 176.600 0.125 0.000 0.885 70 E CA -0.909 55.555 56.400 0.107 0.000 0.760 70 E CB 2.795 32.481 29.700 -0.023 0.000 1.227 70 E HN 0.758 nan 8.360 nan 0.000 0.434 71 A N 2.079 124.966 122.820 0.112 0.000 2.304 71 A HA 0.341 4.661 4.320 -0.001 0.000 0.323 71 A C -0.823 176.785 177.584 0.040 0.000 1.195 71 A CA -0.555 51.551 52.037 0.115 0.000 0.826 71 A CB 0.813 19.906 19.000 0.156 0.000 1.184 71 A HN 0.516 nan 8.150 nan 0.000 0.496 72 D N 2.497 122.909 120.400 0.020 0.000 2.425 72 D HA 0.478 5.118 4.640 -0.001 0.000 0.240 72 D C 0.878 177.332 176.300 0.256 0.000 1.080 72 D CA 0.244 54.261 54.000 0.029 0.000 0.836 72 D CB 1.558 42.195 40.800 -0.272 0.000 1.125 72 D HN 0.701 nan 8.370 nan 0.000 0.525 82 Y N 3.697 123.949 120.300 -0.080 0.000 2.377 82 Y HA 0.392 4.941 4.550 -0.001 0.000 0.330 82 Y C 0.552 176.286 175.900 -0.276 0.000 1.108 82 Y CA 0.132 58.100 58.100 -0.219 0.000 1.308 82 Y CB 0.977 39.228 38.460 -0.348 0.000 1.216 82 Y HN 0.761 nan 8.280 nan 0.000 0.518 83 D N 5.447 125.422 120.400 -0.708 0.000 2.468 83 D HA 0.049 4.688 4.640 -0.001 0.000 0.218 83 D C 0.862 176.850 176.300 -0.519 0.000 1.155 83 D CA 0.232 53.961 54.000 -0.451 0.000 0.924 83 D CB -0.010 40.587 40.800 -0.339 0.000 1.029 83 D HN 0.761 nan 8.370 nan 0.000 0.515 84 H N 2.327 121.347 119.070 -0.082 0.000 2.353 84 H HA -0.134 4.421 4.556 -0.001 0.000 0.300 84 H C 1.675 177.000 175.328 -0.004 0.000 1.090 84 H CA 1.520 57.603 56.048 0.058 0.000 1.327 84 H CB 0.139 29.988 29.762 0.146 0.000 1.383 84 H HN 0.528 nan 8.280 nan 0.000 0.508 85 A N 1.319 124.204 122.820 0.108 0.000 1.972 85 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 85 A C 2.505 180.120 177.584 0.052 0.000 1.169 85 A CA 1.420 53.516 52.037 0.099 0.000 0.635 85 A CB -0.518 18.547 19.000 0.108 0.000 0.810 85 A HN 0.315 nan 8.150 nan 0.000 0.446 86 R N -0.716 119.699 120.500 -0.141 0.000 2.073 86 R HA -0.124 4.216 4.340 -0.001 0.000 0.234 86 R C 2.114 178.242 176.300 -0.287 0.000 1.134 86 R CA 2.125 57.914 56.100 -0.518 0.000 0.952 86 R CB -0.617 29.154 30.300 -0.881 0.000 0.850 86 R HN 0.461 nan 8.270 nan 0.000 0.433 87 T N 0.438 114.868 114.554 -0.207 0.000 2.746 87 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 87 T C 1.842 176.556 174.700 0.024 0.000 1.039 87 T CA 1.408 63.462 62.100 -0.077 0.000 1.142 87 T CB -0.157 68.716 68.868 0.008 0.000 0.866 87 T HN 0.044 nan 8.240 nan 0.000 0.444 88 V N 0.646 120.603 119.914 0.071 0.000 2.332 88 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 88 V C 2.023 178.188 176.094 0.117 0.000 1.055 88 V CA 1.750 64.108 62.300 0.098 0.000 1.038 88 V CB -0.715 31.177 31.823 0.114 0.000 0.651 88 V HN 0.533 nan 8.190 nan 0.000 0.450 89 Y N 0.400 120.721 120.300 0.035 0.000 2.163 89 Y HA -0.181 4.368 4.550 -0.001 0.000 0.288 89 Y C 2.197 178.141 175.900 0.073 0.000 1.136 89 Y CA 1.674 59.822 58.100 0.080 0.000 1.147 89 Y CB -0.251 38.314 38.460 0.175 0.000 0.987 89 Y HN 0.141 nan 8.280 nan 0.000 0.509 90 L N 0.164 121.404 121.223 0.029 0.000 2.093 90 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 90 L C 2.109 178.996 176.870 0.028 0.000 1.085 90 L CA 1.252 56.069 54.840 -0.038 0.000 0.755 90 L CB -0.668 41.377 42.059 -0.023 0.000 0.904 90 L HN 0.252 nan 8.230 nan 0.000 0.435 91 N N -0.126 118.591 118.700 0.029 0.000 2.166 91 N HA -0.162 4.578 4.740 -0.001 0.000 0.186 91 N C 2.117 177.628 175.510 0.001 0.000 1.019 91 N CA 1.672 54.744 53.050 0.037 0.000 0.856 91 N CB -0.315 38.192 38.487 0.034 0.000 0.993 91 N HN 0.363 nan 8.380 nan 0.000 0.426 92 S N 0.308 115.984 115.700 -0.039 0.000 2.419 92 S HA -0.011 4.459 4.470 -0.001 0.000 0.233 92 S C 1.817 176.366 174.600 -0.086 0.000 1.016 92 S CA 0.547 58.711 58.200 -0.061 0.000 0.974 92 S CB -0.433 62.730 63.200 -0.062 0.000 0.786 92 S HN 0.270 nan 8.310 nan 0.000 0.492 93 L N 0.740 121.902 121.223 -0.102 0.000 2.554 93 L HA 0.299 4.639 4.340 -0.001 0.000 0.226 93 L C 1.903 178.777 176.870 0.007 0.000 1.137 93 L CA 0.459 55.286 54.840 -0.021 0.000 0.863 93 L CB -0.497 41.592 42.059 0.050 0.000 0.985 93 L HN 0.639 nan 8.230 nan 0.000 0.451 94 G N -0.646 108.139 108.800 -0.025 0.000 2.163 94 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.213 94 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.213 94 G C 0.011 174.774 174.900 -0.227 0.000 0.991 94 G CA -0.639 44.378 45.100 -0.139 0.000 0.653 94 G HN 0.138 nan 8.290 nan 0.000 0.518 95 F N 1.952 121.871 119.950 -0.052 0.000 2.394 95 F HA 0.559 5.085 4.527 -0.001 0.000 0.340 95 F C 1.176 176.960 175.800 -0.028 0.000 1.105 95 F CA -0.150 57.830 58.000 -0.034 0.000 1.124 95 F CB 1.558 40.541 39.000 -0.028 0.000 1.145 95 F HN -0.065 nan 8.300 nan 0.000 0.505 96 T N 3.277 117.909 114.554 0.130 0.000 2.897 96 T HA 0.440 4.790 4.350 -0.001 0.000 0.294 96 T C -0.408 174.365 174.700 0.121 0.000 1.004 96 T CA -0.440 61.711 62.100 0.086 0.000 1.106 96 T CB 1.034 69.924 68.868 0.037 0.000 0.949 96 T HN 0.241 nan 8.240 nan 0.000 0.520 97 V N 4.617 124.567 119.914 0.060 0.000 2.444 97 V HA 0.437 4.557 4.120 -0.001 0.000 0.294 97 V C -0.279 175.794 176.094 -0.035 0.000 1.022 97 V CA -0.763 61.555 62.300 0.031 0.000 0.850 97 V CB 1.464 33.288 31.823 0.003 0.000 0.992 97 V HN 0.707 nan 8.190 nan 0.000 0.426 98 L N 5.386 126.578 121.223 -0.051 0.000 2.322 98 L HA 0.683 5.023 4.340 -0.001 0.000 0.281 98 L C -0.079 176.596 176.870 -0.325 0.000 1.014 98 L CA -0.516 54.192 54.840 -0.220 0.000 0.815 98 L CB 1.807 43.781 42.059 -0.142 0.000 1.247 98 L HN 0.615 nan 8.230 nan 0.000 0.421 99 R N 3.294 123.464 120.500 -0.550 0.000 2.513 99 R HA 0.559 4.898 4.340 -0.001 0.000 0.301 99 R C -1.787 174.055 176.300 -0.762 0.000 0.968 99 R CA -0.455 55.364 56.100 -0.468 0.000 0.872 99 R CB 1.292 31.398 30.300 -0.322 0.000 1.177 99 R HN 0.305 nan 8.270 nan 0.000 0.444 100 F N 2.764 122.577 119.950 -0.229 0.000 2.480 100 F HA 0.457 4.984 4.527 -0.000 0.000 0.329 100 F C -0.269 175.348 175.800 -0.305 0.000 1.091 100 F CA -0.634 57.212 58.000 -0.255 0.000 0.972 100 F CB 1.011 39.940 39.000 -0.118 0.000 1.150 100 F HN 0.429 nan 8.300 nan 0.000 0.467 101 W N 2.815 124.135 121.300 0.033 0.000 2.158 101 W HA 0.132 4.791 4.660 -0.001 0.000 0.339 101 W C 1.383 177.853 176.519 -0.082 0.000 1.294 101 W CA -0.413 56.886 57.345 -0.077 0.000 1.231 101 W CB 0.200 29.475 29.460 -0.308 0.000 1.143 101 W HN 0.471 nan 8.180 nan 0.000 0.571 102 N N 1.108 119.975 118.700 0.279 0.000 2.091 102 N HA -0.288 4.452 4.740 -0.001 0.000 0.193 102 N C 1.831 177.428 175.510 0.146 0.000 1.021 102 N CA 2.022 55.182 53.050 0.184 0.000 0.862 102 N CB -0.784 37.815 38.487 0.188 0.000 1.018 102 N HN 0.614 nan 8.380 nan 0.000 0.429 103 H N 0.037 119.225 119.070 0.198 0.000 2.421 103 H HA 0.044 4.599 4.556 -0.001 0.000 0.298 103 H C 1.112 176.512 175.328 0.120 0.000 1.087 103 H CA 1.074 57.196 56.048 0.122 0.000 1.330 103 H CB -0.182 29.622 29.762 0.070 0.000 1.388 103 H HN 0.337 nan 8.280 nan 0.000 0.526 104 E N 0.879 120.951 120.200 -0.213 0.000 2.072 104 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 104 E C 2.477 179.046 176.600 -0.052 0.000 0.985 104 E CA 1.067 57.428 56.400 -0.065 0.000 0.801 104 E CB 0.100 29.788 29.700 -0.019 0.000 0.750 104 E HN 0.476 nan 8.360 nan 0.000 0.452 105 I N 0.946 121.488 120.570 -0.045 0.000 2.252 105 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 105 I C 2.245 178.346 176.117 -0.027 0.000 1.102 105 I CA 0.990 62.244 61.300 -0.076 0.000 1.385 105 I CB -0.108 37.878 38.000 -0.024 0.000 1.064 105 I HN 0.088 nan 8.210 nan 0.000 0.414 106 L N -0.320 120.922 121.223 0.030 0.000 2.095 106 L HA -0.129 4.211 4.340 -0.001 0.000 0.204 106 L C 2.279 179.172 176.870 0.039 0.000 1.080 106 L CA 0.968 55.837 54.840 0.047 0.000 0.759 106 L CB -0.369 41.736 42.059 0.078 0.000 0.914 106 L HN 0.286 nan 8.230 nan 0.000 0.439 107 Q N -0.835 118.996 119.800 0.053 0.000 2.317 107 Q HA 0.094 4.434 4.340 -0.001 0.000 0.220 107 Q C 0.505 176.521 176.000 0.027 0.000 0.873 107 Q CA 0.400 56.233 55.803 0.050 0.000 0.936 107 Q CB 0.804 29.592 28.738 0.082 0.000 1.105 107 Q HN 0.528 nan 8.270 nan 0.000 0.520 108 Q N -0.009 119.793 119.800 0.004 0.000 2.215 108 Q HA 0.223 4.562 4.340 -0.001 0.000 0.337 108 Q C 0.436 176.380 176.000 -0.094 0.000 0.887 108 Q CA -0.053 55.736 55.803 -0.023 0.000 1.134 108 Q CB 0.874 29.618 28.738 0.009 0.000 1.303 108 Q HN 0.066 nan 8.270 nan 0.000 0.421 109 T N 0.068 114.552 114.554 -0.115 0.000 2.720 109 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 109 T C 1.569 176.116 174.700 -0.256 0.000 1.037 109 T CA 1.293 63.267 62.100 -0.210 0.000 1.144 109 T CB -0.024 68.723 68.868 -0.202 0.000 0.864 109 T HN 0.370 nan 8.240 nan 0.000 0.444 110 N N 1.363 119.954 118.700 -0.181 0.000 2.120 110 N HA -0.103 4.636 4.740 -0.001 0.000 0.188 110 N C 1.521 176.947 175.510 -0.140 0.000 1.024 110 N CA 1.188 54.142 53.050 -0.161 0.000 0.852 110 N CB -0.388 38.041 38.487 -0.097 0.000 1.003 110 N HN 0.386 nan 8.380 nan 0.000 0.424 111 D N 0.428 120.760 120.400 -0.113 0.000 2.117 111 D HA -0.053 4.587 4.640 -0.001 0.000 0.198 111 D C 2.143 178.362 176.300 -0.134 0.000 0.982 111 D CA 0.388 54.337 54.000 -0.084 0.000 0.828 111 D CB -0.309 40.467 40.800 -0.039 0.000 0.967 111 D HN -0.012 nan 8.370 nan 0.000 0.464 112 V N 1.113 120.874 119.914 -0.255 0.000 2.287 112 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 112 V C 2.627 178.469 176.094 -0.420 0.000 1.053 112 V CA 1.250 63.239 62.300 -0.518 0.000 1.027 112 V CB -0.516 30.847 31.823 -0.767 0.000 0.646 112 V HN 0.212 nan 8.190 nan 0.000 0.447 113 L N 0.007 121.027 121.223 -0.337 0.000 2.083 113 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 113 L C 2.719 179.507 176.870 -0.137 0.000 1.083 113 L CA 1.525 56.212 54.840 -0.255 0.000 0.752 113 L CB -0.835 41.061 42.059 -0.272 0.000 0.899 113 L HN 0.374 nan 8.230 nan 0.000 0.433 114 A N -0.006 122.749 122.820 -0.109 0.000 1.902 114 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 114 A C 2.209 179.786 177.584 -0.011 0.000 1.181 114 A CA 1.941 53.950 52.037 -0.046 0.000 0.623 114 A CB -0.408 18.571 19.000 -0.035 0.000 0.818 114 A HN 0.399 nan 8.150 nan 0.000 0.443 115 E N 0.311 120.513 120.200 0.003 0.000 2.072 115 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 115 E C 1.696 178.358 176.600 0.104 0.000 0.985 115 E CA 1.268 57.718 56.400 0.082 0.000 0.801 115 E CB -0.414 29.403 29.700 0.196 0.000 0.750 115 E HN 0.624 nan 8.360 nan 0.000 0.452 116 I N 0.187 120.808 120.570 0.084 0.000 2.163 116 I HA -0.258 3.912 4.170 -0.001 0.000 0.243 116 I C 2.289 178.422 176.117 0.026 0.000 1.085 116 I CA 0.866 62.218 61.300 0.087 0.000 1.347 116 I CB -0.362 37.643 38.000 0.008 0.000 1.044 116 I HN 0.230 nan 8.210 nan 0.000 0.408 117 L N 0.971 122.194 121.223 -0.000 0.000 2.046 117 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 117 L C 2.632 179.493 176.870 -0.015 0.000 1.077 117 L CA 1.754 56.588 54.840 -0.010 0.000 0.747 117 L CB -0.771 41.306 42.059 0.029 0.000 0.896 117 L HN 0.104 nan 8.230 nan 0.000 0.432 118 R N -1.070 119.434 120.500 0.008 0.000 2.091 118 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 118 R C 2.039 178.339 176.300 -0.000 0.000 1.136 118 R CA 2.024 58.132 56.100 0.012 0.000 0.959 118 R CB -0.280 30.034 30.300 0.022 0.000 0.856 118 R HN 0.358 nan 8.270 nan 0.000 0.437 119 V N 1.356 121.272 119.914 0.002 0.000 2.307 119 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 119 V C 2.437 178.501 176.094 -0.050 0.000 1.045 119 V CA 1.587 63.884 62.300 -0.005 0.000 1.024 119 V CB -0.448 31.390 31.823 0.024 0.000 0.651 119 V HN 0.313 nan 8.190 nan 0.000 0.449 120 L N -0.333 120.820 121.223 -0.118 0.000 1.997 120 L HA -0.338 4.002 4.340 -0.001 0.000 0.216 120 L C 2.734 179.502 176.870 -0.170 0.000 1.074 120 L CA 2.095 56.763 54.840 -0.286 0.000 0.763 120 L CB -0.654 40.947 42.059 -0.763 0.000 0.890 120 L HN 0.379 nan 8.230 nan 0.000 0.434 121 Q N -0.839 118.915 119.800 -0.078 0.000 2.119 121 Q HA -0.244 4.095 4.340 -0.001 0.000 0.201 121 Q C 2.161 178.173 176.000 0.020 0.000 0.972 121 Q CA 1.494 57.316 55.803 0.033 0.000 0.847 121 Q CB -0.101 28.673 28.738 0.060 0.000 0.903 121 Q HN 0.498 nan 8.270 nan 0.000 0.433 122 E N 0.952 121.152 120.200 -0.000 0.000 2.051 122 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 122 E C 1.921 178.517 176.600 -0.006 0.000 0.991 122 E CA 0.762 57.162 56.400 0.000 0.000 0.799 122 E CB -0.020 29.679 29.700 -0.003 0.000 0.748 122 E HN 0.307 nan 8.360 nan 0.000 0.449 123 L N 0.737 121.949 121.223 -0.020 0.000 2.191 123 L HA -0.161 4.178 4.340 -0.001 0.000 0.212 123 L C 2.345 179.206 176.870 -0.015 0.000 1.103 123 L CA 1.100 55.924 54.840 -0.027 0.000 0.769 123 L CB -0.270 41.761 42.059 -0.046 0.000 0.908 123 L HN 0.201 nan 8.230 nan 0.000 0.438 124 E N 0.168 120.373 120.200 0.009 0.000 2.285 124 E HA -0.107 4.243 4.350 -0.001 0.000 0.194 124 E C 0.834 177.447 176.600 0.022 0.000 0.997 124 E CA 0.368 56.788 56.400 0.033 0.000 0.845 124 E CB 0.271 30.025 29.700 0.090 0.000 0.782 124 E HN 0.484 nan 8.360 nan 0.000 0.491 125 K N 0.000 120.410 120.400 0.017 0.000 2.780 125 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 125 K CA 0.000 56.296 56.287 0.014 0.000 0.838 125 K CB 0.000 32.512 32.500 0.019 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543