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 3a5p_1_D DATA FIRST_RESID 2 DATA SEQUENCE VWSVQIVDNA GLGANLALYP SGNSSTVPRY VTVTGYAPIT FSEIGPKTVH DATA SEQUENCE QSWYITVHNG DDRAFQLGYE GGGVATATFT AGGNVSISTG FGDAQHLTLK DATA SEQUENCE KLA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.109 176.094 0.025 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.731 31.823 -0.153 0.000 1.184 3 W N 1.471 122.649 121.300 -0.203 0.000 3.213 3 W HA 0.884 5.543 4.660 -0.000 0.000 0.318 3 W C -0.691 175.704 176.519 -0.207 0.000 1.248 3 W CA -0.207 56.947 57.345 -0.319 0.000 1.187 3 W CB 0.991 30.152 29.460 -0.500 0.000 1.403 3 W HN 1.216 nan 8.180 nan 0.000 0.556 4 S N 0.437 116.163 115.700 0.043 0.000 2.726 4 S HA 0.848 5.318 4.470 -0.000 0.000 0.308 4 S C -1.271 173.374 174.600 0.075 0.000 1.115 4 S CA -0.739 57.443 58.200 -0.030 0.000 0.965 4 S CB 2.054 65.214 63.200 -0.068 0.000 1.145 4 S HN 0.463 nan 8.310 nan 0.000 0.532 5 V N 1.595 121.477 119.914 -0.053 0.000 2.588 5 V HA 0.620 4.740 4.120 -0.000 0.000 0.304 5 V C -0.950 175.073 176.094 -0.118 0.000 1.042 5 V CA -0.485 61.718 62.300 -0.162 0.000 0.877 5 V CB 1.617 33.184 31.823 -0.426 0.000 0.996 5 V HN 0.952 nan 8.190 nan 0.000 0.425 6 Q N 3.820 123.575 119.800 -0.074 0.000 2.333 6 Q HA 0.598 4.938 4.340 -0.000 0.000 0.268 6 Q C -1.148 174.862 176.000 0.017 0.000 1.007 6 Q CA -0.200 55.585 55.803 -0.031 0.000 0.810 6 Q CB 1.603 30.337 28.738 -0.007 0.000 1.264 6 Q HN 0.708 nan 8.270 nan 0.000 0.452 7 I N 3.705 124.291 120.570 0.026 0.000 2.474 7 I HA 0.294 4.464 4.170 -0.000 0.000 0.287 7 I C -0.575 175.602 176.117 0.100 0.000 1.048 7 I CA -0.775 60.591 61.300 0.110 0.000 1.383 7 I CB 1.256 39.267 38.000 0.018 0.000 1.412 7 I HN 0.359 nan 8.210 nan 0.000 0.531 8 V N 5.135 125.158 119.914 0.182 0.000 2.350 8 V HA 0.168 4.288 4.120 -0.000 0.000 0.285 8 V C -0.388 175.821 176.094 0.192 0.000 1.014 8 V CA -0.553 61.828 62.300 0.134 0.000 0.831 8 V CB 1.522 33.406 31.823 0.100 0.000 1.000 8 V HN 0.615 nan 8.190 nan 0.000 0.433 9 D N 4.167 124.627 120.400 0.099 0.000 2.468 9 D HA 0.203 4.843 4.640 -0.000 0.000 0.218 9 D C 0.424 176.770 176.300 0.078 0.000 1.155 9 D CA -0.132 53.916 54.000 0.079 0.000 0.924 9 D CB 0.503 41.290 40.800 -0.022 0.000 1.029 9 D HN 0.401 nan 8.370 nan 0.000 0.515 10 N N 2.237 121.007 118.700 0.117 0.000 2.321 10 N HA 0.192 4.932 4.740 -0.000 0.000 0.242 10 N C 0.250 175.806 175.510 0.077 0.000 1.141 10 N CA -0.041 53.057 53.050 0.080 0.000 0.864 10 N CB 1.292 39.822 38.487 0.072 0.000 1.100 10 N HN 0.391 nan 8.380 nan 0.000 0.510 11 A N -0.847 122.021 122.820 0.080 0.000 2.508 11 A HA 0.515 4.835 4.320 -0.000 0.000 0.250 11 A C 1.311 178.914 177.584 0.032 0.000 1.208 11 A CA 0.210 52.287 52.037 0.066 0.000 0.960 11 A CB 0.002 19.066 19.000 0.106 0.000 1.099 11 A HN 0.149 nan 8.150 nan 0.000 0.542 12 G N -0.074 108.738 108.800 0.021 0.000 2.225 12 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.267 12 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.267 12 G C 0.764 175.662 174.900 -0.005 0.000 1.024 12 G CA 0.710 45.815 45.100 0.008 0.000 0.784 12 G HN 0.472 nan 8.290 nan 0.000 0.507 13 L N -0.343 120.866 121.223 -0.023 0.000 2.179 13 L HA 0.252 4.591 4.340 -0.000 0.000 0.208 13 L C 2.656 179.501 176.870 -0.043 0.000 1.096 13 L CA 1.224 56.036 54.840 -0.046 0.000 0.779 13 L CB -0.628 41.367 42.059 -0.107 0.000 0.922 13 L HN 0.872 nan 8.230 nan 0.000 0.443 14 G N 0.449 109.222 108.800 -0.045 0.000 2.651 14 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.315 14 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.315 14 G C 0.993 175.867 174.900 -0.043 0.000 1.258 14 G CA 0.675 45.753 45.100 -0.037 0.000 1.002 14 G HN 0.445 nan 8.290 nan 0.000 0.551 15 A N 0.205 123.012 122.820 -0.021 0.000 2.216 15 A HA 0.086 4.406 4.320 -0.000 0.000 0.214 15 A C 1.994 179.577 177.584 -0.002 0.000 1.160 15 A CA 1.820 53.850 52.037 -0.011 0.000 0.725 15 A CB -0.521 18.482 19.000 0.004 0.000 0.784 15 A HN 0.648 nan 8.150 nan 0.000 0.472 16 N N -1.121 117.573 118.700 -0.010 0.000 2.494 16 N HA 0.035 4.775 4.740 -0.000 0.000 0.182 16 N C -0.300 175.197 175.510 -0.022 0.000 1.076 16 N CA 0.102 53.156 53.050 0.007 0.000 0.908 16 N CB 0.122 38.620 38.487 0.018 0.000 0.967 16 N HN 0.398 nan 8.380 nan 0.000 0.449 17 L N 0.675 121.846 121.223 -0.086 0.000 2.325 17 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 17 L C -1.056 175.714 176.870 -0.167 0.000 1.004 17 L CA -0.557 54.172 54.840 -0.185 0.000 0.823 17 L CB 1.375 43.228 42.059 -0.343 0.000 1.236 17 L HN -0.151 nan 8.230 nan 0.000 0.415 18 A N 4.340 127.066 122.820 -0.157 0.000 2.606 18 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 18 A C -2.151 175.245 177.584 -0.312 0.000 1.082 18 A CA -0.597 51.280 52.037 -0.267 0.000 0.685 18 A CB 1.436 20.233 19.000 -0.338 0.000 1.284 18 A HN 0.783 nan 8.150 nan 0.000 0.408 19 L N 0.773 121.731 121.223 -0.441 0.000 2.307 19 L HA 0.821 5.161 4.340 -0.000 0.000 0.284 19 L C -1.749 174.801 176.870 -0.533 0.000 1.023 19 L CA -0.217 54.433 54.840 -0.318 0.000 0.810 19 L CB 0.821 42.761 42.059 -0.198 0.000 1.231 19 L HN 0.590 nan 8.230 nan 0.000 0.423 20 Y N 5.377 125.742 120.300 0.109 0.000 2.386 20 Y HA 0.545 5.094 4.550 -0.001 0.000 0.334 20 Y C -2.305 173.716 175.900 0.202 0.000 1.002 20 Y CA -2.016 56.157 58.100 0.121 0.000 1.068 20 Y CB 1.857 40.385 38.460 0.113 0.000 1.203 20 Y HN 0.527 nan 8.280 nan 0.000 0.443 21 P HA 0.148 nan 4.420 nan 0.000 0.278 21 P C -0.580 176.738 177.300 0.029 0.000 1.238 21 P CA -0.322 62.874 63.100 0.161 0.000 0.794 21 P CB 1.602 33.362 31.700 0.099 0.000 0.955 22 S N 0.146 115.836 115.700 -0.016 0.000 2.654 22 S HA 0.638 5.108 4.470 -0.000 0.000 0.283 22 S C 1.031 175.591 174.600 -0.067 0.000 1.180 22 S CA 0.082 58.236 58.200 -0.076 0.000 1.021 22 S CB 0.770 63.900 63.200 -0.116 0.000 1.018 22 S HN 0.884 nan 8.310 nan 0.000 0.532 23 G N 0.638 109.388 108.800 -0.083 0.000 2.175 23 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 23 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 23 G C -0.141 174.705 174.900 -0.089 0.000 0.982 23 G CA 0.072 45.127 45.100 -0.075 0.000 0.641 23 G HN 0.887 nan 8.290 nan 0.000 0.527 24 N N 0.339 118.967 118.700 -0.121 0.000 2.417 24 N HA 0.665 5.405 4.740 -0.000 0.000 0.300 24 N C -0.696 174.690 175.510 -0.207 0.000 1.102 24 N CA -0.182 52.775 53.050 -0.156 0.000 0.886 24 N CB 1.605 39.987 38.487 -0.175 0.000 1.203 24 N HN 0.031 nan 8.380 nan 0.000 0.496 25 S N 0.765 116.344 115.700 -0.200 0.000 2.520 25 S HA 0.583 5.053 4.470 -0.000 0.000 0.324 25 S C -0.503 173.917 174.600 -0.300 0.000 1.069 25 S CA -0.534 57.524 58.200 -0.236 0.000 1.121 25 S CB 0.622 63.739 63.200 -0.139 0.000 0.971 25 S HN 0.575 nan 8.310 nan 0.000 0.463 26 S N 1.382 116.778 115.700 -0.508 0.000 2.757 26 S HA 0.562 5.031 4.470 -0.000 0.000 0.285 26 S C 0.656 174.792 174.600 -0.773 0.000 1.196 26 S CA -0.027 57.868 58.200 -0.508 0.000 0.856 26 S CB 0.626 63.575 63.200 -0.417 0.000 1.212 26 S HN 0.611 nan 8.310 nan 0.000 0.516 27 T N -0.433 113.823 114.554 -0.497 0.000 3.001 27 T HA 0.314 4.664 4.350 -0.000 0.000 0.251 27 T C 0.930 175.507 174.700 -0.206 0.000 1.040 27 T CA 0.624 62.539 62.100 -0.309 0.000 0.985 27 T CB -0.626 68.171 68.868 -0.118 0.000 1.011 27 T HN 0.994 nan 8.240 nan 0.000 0.509 28 V N -0.007 119.734 119.914 -0.289 0.000 3.051 28 V HA 0.485 4.605 4.120 -0.000 0.000 0.306 28 V C -2.809 173.239 176.094 -0.076 0.000 1.083 28 V CA -2.410 59.817 62.300 -0.122 0.000 1.104 28 V CB -0.027 31.736 31.823 -0.100 0.000 1.027 28 V HN -0.029 nan 8.190 nan 0.000 0.483 29 P HA 0.388 nan 4.420 nan 0.000 0.269 29 P C -0.826 176.403 177.300 -0.119 0.000 1.209 29 P CA 0.007 63.118 63.100 0.017 0.000 0.776 29 P CB 0.387 32.049 31.700 -0.063 0.000 0.876 30 R N 1.756 122.200 120.500 -0.092 0.000 2.740 30 R HA 0.588 4.928 4.340 -0.000 0.000 0.282 30 R C -1.147 175.032 176.300 -0.201 0.000 0.969 30 R CA -0.664 55.382 56.100 -0.091 0.000 0.918 30 R CB 0.870 31.181 30.300 0.019 0.000 1.175 30 R HN 0.434 nan 8.270 nan 0.000 0.464 31 Y N 0.580 121.047 120.300 0.278 0.000 2.350 31 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 31 Y C -0.455 175.615 175.900 0.283 0.000 0.961 31 Y CA -1.009 57.284 58.100 0.321 0.000 1.100 31 Y CB 1.935 40.550 38.460 0.258 0.000 1.179 31 Y HN 0.108 nan 8.280 nan 0.000 0.454 32 V N 3.344 123.548 119.914 0.482 0.000 2.347 32 V HA 0.439 4.559 4.120 -0.000 0.000 0.280 32 V C -0.184 176.107 176.094 0.327 0.000 1.021 32 V CA -0.725 61.788 62.300 0.355 0.000 0.847 32 V CB 1.437 33.535 31.823 0.459 0.000 0.990 32 V HN 0.876 nan 8.190 nan 0.000 0.444 33 T N 2.293 116.988 114.554 0.236 0.000 2.824 33 T HA 0.781 5.131 4.350 -0.000 0.000 0.280 33 T C -0.729 174.046 174.700 0.125 0.000 0.995 33 T CA -0.739 61.496 62.100 0.224 0.000 1.009 33 T CB 1.744 70.786 68.868 0.291 0.000 0.955 33 T HN 0.263 nan 8.240 nan 0.000 0.452 34 V N 3.084 123.090 119.914 0.153 0.000 2.482 34 V HA 0.320 4.440 4.120 -0.000 0.000 0.295 34 V C 0.467 176.689 176.094 0.212 0.000 1.026 34 V CA -0.931 61.440 62.300 0.120 0.000 0.856 34 V CB 1.650 33.525 31.823 0.087 0.000 1.001 34 V HN 1.142 nan 8.190 nan 0.000 0.424 35 T N 4.163 118.813 114.554 0.160 0.000 2.800 35 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 35 T C 1.267 176.106 174.700 0.230 0.000 0.999 35 T CA 1.598 63.791 62.100 0.154 0.000 1.176 35 T CB 0.141 69.073 68.868 0.106 0.000 0.973 35 T HN 1.495 nan 8.240 nan 0.000 0.519 36 G N 2.624 111.495 108.800 0.119 0.000 2.195 36 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.224 36 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.224 36 G C -0.196 174.492 174.900 -0.353 0.000 0.990 36 G CA -0.397 44.663 45.100 -0.067 0.000 0.639 36 G HN 0.681 nan 8.290 nan 0.000 0.514 37 Y N 0.434 120.769 120.300 0.057 0.000 2.570 37 Y HA 0.716 5.266 4.550 -0.000 0.000 0.345 37 Y C 0.641 176.587 175.900 0.077 0.000 1.014 37 Y CA -0.489 57.654 58.100 0.071 0.000 1.063 37 Y CB 1.816 40.332 38.460 0.093 0.000 1.272 37 Y HN 0.429 nan 8.280 nan 0.000 0.477 38 A N 2.805 125.749 122.820 0.206 0.000 2.440 38 A HA 0.446 4.766 4.320 -0.000 0.000 0.251 38 A C -2.548 175.152 177.584 0.194 0.000 1.089 38 A CA -1.370 50.758 52.037 0.152 0.000 0.779 38 A CB -0.541 18.530 19.000 0.118 0.000 1.022 38 A HN 0.428 nan 8.150 nan 0.000 0.492 39 P HA 0.112 nan 4.420 nan 0.000 0.266 39 P C -0.677 176.762 177.300 0.231 0.000 1.193 39 P CA 0.431 63.673 63.100 0.237 0.000 0.770 39 P CB 0.289 32.136 31.700 0.245 0.000 0.836 40 I N 2.068 122.796 120.570 0.263 0.000 2.315 40 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 40 I C 0.451 176.682 176.117 0.190 0.000 1.006 40 I CA -0.067 61.320 61.300 0.145 0.000 1.265 40 I CB 0.853 38.935 38.000 0.138 0.000 1.387 40 I HN 0.173 nan 8.210 nan 0.000 0.475 41 T N 6.605 121.199 114.554 0.065 0.000 2.799 41 T HA 0.487 4.836 4.350 -0.000 0.000 0.286 41 T C -0.472 174.140 174.700 -0.148 0.000 0.973 41 T CA -0.196 61.928 62.100 0.040 0.000 1.035 41 T CB 0.441 69.372 68.868 0.105 0.000 0.932 41 T HN 0.132 nan 8.240 nan 0.000 0.469 42 F N 2.717 122.616 119.950 -0.085 0.000 2.426 42 F HA 0.601 5.128 4.527 -0.000 0.000 0.348 42 F C 0.861 176.685 175.800 0.040 0.000 1.124 42 F CA -0.520 57.443 58.000 -0.061 0.000 1.008 42 F CB 1.514 40.519 39.000 0.008 0.000 1.139 42 F HN 0.673 nan 8.300 nan 0.000 0.452 43 S N 0.980 116.757 115.700 0.127 0.000 2.661 43 S HA 0.370 4.840 4.470 -0.000 0.000 0.268 43 S C -0.749 173.948 174.600 0.161 0.000 1.162 43 S CA -1.095 57.250 58.200 0.242 0.000 0.817 43 S CB 1.488 64.786 63.200 0.164 0.000 1.141 43 S HN 0.598 nan 8.310 nan 0.000 0.477 44 E N 0.763 121.082 120.200 0.199 0.000 2.336 44 E HA 0.266 4.616 4.350 -0.000 0.000 0.214 44 E C -0.376 176.367 176.600 0.239 0.000 1.144 44 E CA -0.315 56.144 56.400 0.098 0.000 1.294 44 E CB -0.001 29.722 29.700 0.038 0.000 1.263 44 E HN 0.410 nan 8.360 nan 0.000 0.439 45 I N 2.012 122.744 120.570 0.270 0.000 2.587 45 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 45 I C 1.234 177.536 176.117 0.308 0.000 1.134 45 I CA 0.438 61.892 61.300 0.256 0.000 1.410 45 I CB 0.154 38.295 38.000 0.235 0.000 1.392 45 I HN 0.105 nan 8.210 nan 0.000 0.545 46 G N 8.454 117.392 108.800 0.231 0.000 2.563 46 G HA2 0.577 4.537 3.960 -0.000 0.000 0.283 46 G HA3 0.577 4.537 3.960 -0.000 0.000 0.283 46 G C -2.336 172.572 174.900 0.013 0.000 1.309 46 G CA -0.596 44.565 45.100 0.101 0.000 1.022 46 G HN 0.487 nan 8.290 nan 0.000 0.501 47 P HA 0.288 nan 4.420 nan 0.000 0.278 47 P C -0.745 176.346 177.300 -0.348 0.000 1.266 47 P CA -0.741 62.287 63.100 -0.121 0.000 0.807 47 P CB 1.148 32.802 31.700 -0.076 0.000 1.094 48 K N 0.195 120.330 120.400 -0.443 0.000 2.383 48 K HA 0.146 4.465 4.320 -0.000 0.000 0.286 48 K C 0.885 177.295 176.600 -0.316 0.000 1.051 48 K CA 0.242 56.146 56.287 -0.638 0.000 0.974 48 K CB 0.092 32.345 32.500 -0.411 0.000 0.968 48 K HN 0.533 nan 8.250 nan 0.000 0.475 49 T N -0.270 114.112 114.554 -0.287 0.000 2.969 49 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 49 T C 0.873 175.515 174.700 -0.096 0.000 1.021 49 T CA 0.163 62.176 62.100 -0.145 0.000 1.003 49 T CB -0.189 68.615 68.868 -0.107 0.000 1.040 49 T HN 0.326 nan 8.240 nan 0.000 0.492 50 V N 1.902 121.745 119.914 -0.118 0.000 3.185 50 V HA 0.324 4.444 4.120 -0.000 0.000 0.305 50 V C 1.739 177.790 176.094 -0.071 0.000 1.090 50 V CA -0.235 62.015 62.300 -0.083 0.000 1.107 50 V CB 0.410 32.173 31.823 -0.099 0.000 1.061 50 V HN 0.607 nan 8.190 nan 0.000 0.480 51 H N -0.055 118.976 119.070 -0.065 0.000 2.544 51 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 51 H C 0.665 175.920 175.328 -0.122 0.000 0.970 51 H CA -0.065 55.935 56.048 -0.080 0.000 1.219 51 H CB 0.265 29.993 29.762 -0.056 0.000 1.421 51 H HN 0.730 nan 8.280 nan 0.000 0.555 52 Q N 1.161 120.692 119.800 -0.449 0.000 2.492 52 Q HA 0.091 4.431 4.340 -0.000 0.000 0.238 52 Q C 1.526 177.267 176.000 -0.433 0.000 1.045 52 Q CA 0.314 55.857 55.803 -0.433 0.000 0.934 52 Q CB 0.959 29.395 28.738 -0.504 0.000 1.276 52 Q HN 0.155 nan 8.270 nan 0.000 0.521 53 S N -0.231 115.062 115.700 -0.677 0.000 2.359 53 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 53 S C -0.175 173.869 174.600 -0.927 0.000 1.035 53 S CA 1.245 58.807 58.200 -1.063 0.000 1.018 53 S CB -0.135 61.996 63.200 -1.781 0.000 0.876 53 S HN 0.519 nan 8.310 nan 0.000 0.448 54 W N 0.011 121.028 121.300 -0.470 0.000 2.736 54 W HA 0.642 5.302 4.660 -0.000 0.000 0.355 54 W C -0.598 175.628 176.519 -0.488 0.000 1.102 54 W CA -1.417 55.560 57.345 -0.612 0.000 1.164 54 W CB 0.793 29.547 29.460 -1.178 0.000 1.422 54 W HN 0.177 nan 8.180 nan 0.000 0.572 55 Y N -1.127 119.138 120.300 -0.058 0.000 2.625 55 Y HA 0.841 5.391 4.550 -0.000 0.000 0.338 55 Y C -1.367 174.547 175.900 0.023 0.000 1.123 55 Y CA -2.273 55.827 58.100 0.001 0.000 1.046 55 Y CB 1.249 39.692 38.460 -0.028 0.000 1.299 55 Y HN 0.337 nan 8.280 nan 0.000 0.464 56 I N 2.186 122.791 120.570 0.059 0.000 2.468 56 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 56 I C -0.909 175.201 176.117 -0.012 0.000 1.039 56 I CA -0.729 60.416 61.300 -0.258 0.000 1.074 56 I CB 2.390 40.042 38.000 -0.580 0.000 1.228 56 I HN 0.716 nan 8.210 nan 0.000 0.436 57 T N 5.387 119.964 114.554 0.038 0.000 2.856 57 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 57 T C -0.062 174.519 174.700 -0.198 0.000 0.980 57 T CA -0.373 61.716 62.100 -0.018 0.000 1.091 57 T CB 1.642 70.566 68.868 0.093 0.000 0.936 57 T HN 0.185 nan 8.240 nan 0.000 0.503 58 V N 4.122 123.775 119.914 -0.434 0.000 2.384 58 V HA 0.333 4.453 4.120 -0.000 0.000 0.287 58 V C -0.603 175.086 176.094 -0.674 0.000 1.020 58 V CA -0.840 61.046 62.300 -0.690 0.000 0.850 58 V CB 0.993 32.160 31.823 -1.095 0.000 0.987 58 V HN 0.862 nan 8.190 nan 0.000 0.436 59 H N 2.840 121.676 119.070 -0.390 0.000 2.459 59 H HA 0.400 4.956 4.556 -0.000 0.000 0.332 59 H C 0.045 175.242 175.328 -0.218 0.000 1.094 59 H CA -0.376 55.525 56.048 -0.245 0.000 1.224 59 H CB 0.988 30.683 29.762 -0.111 0.000 1.449 59 H HN 0.574 nan 8.280 nan 0.000 0.484 60 N N 2.756 121.401 118.700 -0.092 0.000 2.558 60 N HA 0.240 4.980 4.740 -0.000 0.000 0.233 60 N C 0.850 176.387 175.510 0.044 0.000 1.038 60 N CA 0.898 53.922 53.050 -0.042 0.000 0.934 60 N CB 0.064 38.509 38.487 -0.069 0.000 1.175 60 N HN 0.959 nan 8.380 nan 0.000 0.512 61 G N 3.651 112.501 108.800 0.083 0.000 2.629 61 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.313 61 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.313 61 G C 0.526 175.481 174.900 0.091 0.000 1.217 61 G CA 0.599 45.754 45.100 0.091 0.000 0.994 61 G HN 0.590 nan 8.290 nan 0.000 0.549 62 D N 1.826 122.270 120.400 0.074 0.000 2.323 62 D HA 0.075 4.715 4.640 -0.000 0.000 0.209 62 D C 0.273 176.657 176.300 0.140 0.000 0.973 62 D CA 0.724 54.772 54.000 0.080 0.000 0.874 62 D CB -0.155 40.675 40.800 0.049 0.000 0.930 62 D HN 0.373 nan 8.370 nan 0.000 0.521 63 D N 1.490 121.947 120.400 0.095 0.000 2.417 63 D HA 0.013 4.652 4.640 -0.000 0.000 0.250 63 D C 0.586 176.884 176.300 -0.003 0.000 1.166 63 D CA 0.050 54.081 54.000 0.051 0.000 0.881 63 D CB 0.737 41.540 40.800 0.005 0.000 1.164 63 D HN -0.068 nan 8.370 nan 0.000 0.467 64 R N 2.104 122.563 120.500 -0.069 0.000 2.402 64 R HA 0.195 4.535 4.340 -0.000 0.000 0.331 64 R C 0.631 176.733 176.300 -0.329 0.000 1.040 64 R CA -0.259 55.569 56.100 -0.454 0.000 0.980 64 R CB 0.334 30.447 30.300 -0.310 0.000 0.967 64 R HN 0.502 nan 8.270 nan 0.000 0.440 65 A N 5.469 128.009 122.820 -0.467 0.000 1.861 65 A HA 0.139 4.459 4.320 -0.000 0.000 0.212 65 A C 0.068 177.524 177.584 -0.212 0.000 1.199 65 A CA 0.897 52.704 52.037 -0.383 0.000 0.613 65 A CB -0.009 18.588 19.000 -0.672 0.000 0.846 65 A HN 0.761 nan 8.150 nan 0.000 0.446 66 F N -4.141 115.695 119.950 -0.189 0.000 2.978 66 F HA 0.606 5.132 4.527 -0.000 0.000 0.324 66 F C -1.064 174.646 175.800 -0.151 0.000 1.157 66 F CA -1.164 56.751 58.000 -0.142 0.000 0.879 66 F CB 0.822 39.761 39.000 -0.102 0.000 1.364 66 F HN 0.084 nan 8.300 nan 0.000 0.465 67 Q N 1.313 121.244 119.800 0.218 0.000 2.347 67 Q HA 0.755 5.095 4.340 -0.000 0.000 0.271 67 Q C -2.122 173.981 176.000 0.172 0.000 1.064 67 Q CA -0.805 55.074 55.803 0.126 0.000 0.800 67 Q CB 2.547 31.291 28.738 0.012 0.000 1.304 67 Q HN 0.808 nan 8.270 nan 0.000 0.438 68 L N 1.995 123.320 121.223 0.170 0.000 2.334 68 L HA 0.755 5.095 4.340 -0.000 0.000 0.276 68 L C 0.377 177.331 176.870 0.139 0.000 1.014 68 L CA -0.931 53.993 54.840 0.141 0.000 0.815 68 L CB 1.927 44.081 42.059 0.160 0.000 1.268 68 L HN 0.758 nan 8.230 nan 0.000 0.428 69 G N 0.876 109.729 108.800 0.089 0.000 2.434 69 G HA2 0.639 4.598 3.960 -0.000 0.000 0.330 69 G HA3 0.639 4.598 3.960 -0.000 0.000 0.330 69 G C -1.599 173.324 174.900 0.038 0.000 1.155 69 G CA -0.237 44.865 45.100 0.003 0.000 0.917 69 G HN 0.620 nan 8.290 nan 0.000 0.493 70 Y N -1.757 118.362 120.300 -0.303 0.000 2.670 70 Y HA 0.765 5.314 4.550 -0.000 0.000 0.334 70 Y C -0.845 174.582 175.900 -0.788 0.000 1.185 70 Y CA -1.416 56.243 58.100 -0.734 0.000 1.053 70 Y CB 1.375 39.696 38.460 -0.233 0.000 1.298 70 Y HN 0.411 nan 8.280 nan 0.000 0.459 71 E N 0.732 120.323 120.200 -1.016 0.000 2.312 71 E HA 0.552 4.902 4.350 -0.000 0.000 0.267 71 E C 0.305 177.012 176.600 0.179 0.000 0.894 71 E CA -0.083 56.085 56.400 -0.386 0.000 0.773 71 E CB 1.844 31.347 29.700 -0.328 0.000 1.241 71 E HN 1.184 nan 8.360 nan 0.000 0.432 72 G N 1.607 110.612 108.800 0.342 0.000 2.566 72 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 72 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 72 G C 0.339 175.493 174.900 0.423 0.000 1.225 72 G CA -0.244 45.068 45.100 0.354 0.000 0.966 72 G HN 0.718 nan 8.290 nan 0.000 0.560 73 G N 0.817 109.781 108.800 0.273 0.000 2.394 73 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 73 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 73 G C 0.620 175.591 174.900 0.119 0.000 1.087 73 G CA 1.043 46.248 45.100 0.176 0.000 1.035 73 G HN 1.582 nan 8.290 nan 0.000 0.420 74 G N 0.229 108.943 108.800 -0.143 0.000 2.483 74 G HA2 0.441 4.401 3.960 -0.000 0.000 0.248 74 G HA3 0.441 4.401 3.960 -0.000 0.000 0.248 74 G C -0.584 174.215 174.900 -0.168 0.000 1.248 74 G CA -0.207 44.605 45.100 -0.481 0.000 0.838 74 G HN 0.699 nan 8.290 nan 0.000 0.566 75 V N 1.341 121.230 119.914 -0.042 0.000 2.447 75 V HA 0.571 4.690 4.120 -0.000 0.000 0.292 75 V C 0.263 176.374 176.094 0.029 0.000 1.021 75 V CA -0.880 61.425 62.300 0.009 0.000 0.850 75 V CB 1.408 33.248 31.823 0.028 0.000 1.005 75 V HN 1.097 nan 8.190 nan 0.000 0.426 76 A N 3.371 126.208 122.820 0.028 0.000 2.316 76 A HA 0.651 4.970 4.320 -0.000 0.000 0.311 76 A C 0.389 177.999 177.584 0.043 0.000 1.339 76 A CA -0.183 51.890 52.037 0.060 0.000 0.960 76 A CB 0.070 19.130 19.000 0.100 0.000 1.152 76 A HN 0.702 nan 8.150 nan 0.000 0.547 77 T N 2.664 117.252 114.554 0.058 0.000 2.733 77 T HA 0.522 4.872 4.350 -0.000 0.000 0.294 77 T C 0.227 174.970 174.700 0.072 0.000 0.956 77 T CA 0.182 62.311 62.100 0.048 0.000 0.987 77 T CB 1.025 69.911 68.868 0.031 0.000 0.920 77 T HN 0.859 nan 8.240 nan 0.000 0.470 78 A N 3.595 126.480 122.820 0.108 0.000 2.256 78 A HA 0.616 4.935 4.320 -0.000 0.000 0.317 78 A C 0.361 177.989 177.584 0.074 0.000 1.318 78 A CA -0.696 51.402 52.037 0.102 0.000 0.894 78 A CB 0.413 19.573 19.000 0.267 0.000 1.165 78 A HN 0.669 nan 8.150 nan 0.000 0.525 79 T N 3.152 117.666 114.554 -0.066 0.000 2.743 79 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 79 T C -0.682 173.941 174.700 -0.129 0.000 0.972 79 T CA 0.239 62.344 62.100 0.008 0.000 0.967 79 T CB -0.127 68.746 68.868 0.007 0.000 0.926 79 T HN 0.361 nan 8.240 nan 0.000 0.459 80 F N 3.036 123.007 119.950 0.036 0.000 2.410 80 F HA 0.489 5.016 4.527 -0.000 0.000 0.349 80 F C 1.353 177.164 175.800 0.018 0.000 1.117 80 F CA -0.668 57.349 58.000 0.028 0.000 1.104 80 F CB 1.317 40.327 39.000 0.017 0.000 1.122 80 F HN 0.522 nan 8.300 nan 0.000 0.483 81 T N 0.011 114.640 114.554 0.126 0.000 2.858 81 T HA 0.814 5.164 4.350 -0.000 0.000 0.285 81 T C -0.070 174.672 174.700 0.069 0.000 1.052 81 T CA -1.171 60.980 62.100 0.085 0.000 1.009 81 T CB 1.291 70.190 68.868 0.051 0.000 1.241 81 T HN 0.713 nan 8.240 nan 0.000 0.542 82 A N -0.443 122.406 122.820 0.047 0.000 2.586 82 A HA 0.469 4.789 4.320 -0.000 0.000 0.231 82 A C 1.643 179.242 177.584 0.025 0.000 1.055 82 A CA 0.501 52.558 52.037 0.033 0.000 0.756 82 A CB -1.494 17.521 19.000 0.026 0.000 0.988 82 A HN 2.509 nan 8.150 nan 0.000 0.509 83 G N 0.142 108.952 108.800 0.016 0.000 2.160 83 G HA2 0.174 4.134 3.960 -0.000 0.000 0.251 83 G HA3 0.174 4.134 3.960 -0.000 0.000 0.251 83 G C 1.642 176.543 174.900 0.002 0.000 1.008 83 G CA 1.012 46.120 45.100 0.013 0.000 0.724 83 G HN 2.883 nan 8.290 nan 0.000 0.514 84 G N -1.455 107.334 108.800 -0.019 0.000 2.162 84 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 84 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 84 G C 0.222 175.122 174.900 -0.000 0.000 0.976 84 G CA 0.677 45.749 45.100 -0.045 0.000 0.655 84 G HN 1.098 nan 8.290 nan 0.000 0.533 85 N N -0.488 118.218 118.700 0.010 0.000 2.518 85 N HA 0.447 5.187 4.740 -0.000 0.000 0.266 85 N C -0.321 175.149 175.510 -0.066 0.000 1.196 85 N CA 0.138 53.191 53.050 0.005 0.000 0.947 85 N CB 1.232 39.733 38.487 0.024 0.000 1.098 85 N HN 0.108 nan 8.380 nan 0.000 0.450 86 V N 0.973 120.821 119.914 -0.110 0.000 2.623 86 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 86 V C -0.423 175.573 176.094 -0.164 0.000 1.054 86 V CA -0.781 61.325 62.300 -0.323 0.000 0.882 86 V CB 1.702 33.207 31.823 -0.530 0.000 1.002 86 V HN 0.578 nan 8.190 nan 0.000 0.424 87 S N 5.240 120.812 115.700 -0.213 0.000 2.449 87 S HA 0.797 5.267 4.470 -0.000 0.000 0.310 87 S C -0.765 173.689 174.600 -0.243 0.000 1.096 87 S CA -0.460 57.531 58.200 -0.348 0.000 1.095 87 S CB 0.422 63.450 63.200 -0.286 0.000 1.007 87 S HN 0.551 nan 8.310 nan 0.000 0.474 88 I N 3.441 123.875 120.570 -0.226 0.000 2.465 88 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 88 I C -0.203 175.862 176.117 -0.085 0.000 1.014 88 I CA -0.580 60.706 61.300 -0.023 0.000 1.093 88 I CB 2.094 40.236 38.000 0.237 0.000 1.267 88 I HN 0.554 nan 8.210 nan 0.000 0.431 89 S N 2.307 118.001 115.700 -0.010 0.000 2.541 89 S HA 0.477 4.947 4.470 -0.000 0.000 0.271 89 S C 0.246 174.882 174.600 0.059 0.000 1.133 89 S CA -0.269 57.924 58.200 -0.012 0.000 0.876 89 S CB 1.769 64.938 63.200 -0.052 0.000 1.105 89 S HN 0.772 nan 8.310 nan 0.000 0.470 90 T N 0.133 114.752 114.554 0.108 0.000 3.054 90 T HA 0.450 4.799 4.350 -0.000 0.000 0.255 90 T C 1.453 176.270 174.700 0.195 0.000 1.035 90 T CA 0.700 62.915 62.100 0.192 0.000 0.941 90 T CB 0.166 69.227 68.868 0.320 0.000 1.026 90 T HN 1.874 nan 8.240 nan 0.000 0.533 91 G N 1.213 110.042 108.800 0.049 0.000 2.199 91 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.254 91 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.254 91 G C -0.161 174.540 174.900 -0.331 0.000 0.982 91 G CA -0.156 44.858 45.100 -0.144 0.000 0.632 91 G HN 0.574 nan 8.290 nan 0.000 0.529 92 F N 1.225 121.191 119.950 0.027 0.000 2.426 92 F HA 0.583 5.110 4.527 -0.000 0.000 0.348 92 F C 1.129 176.918 175.800 -0.018 0.000 1.124 92 F CA 0.224 58.229 58.000 0.009 0.000 1.008 92 F CB 1.655 40.663 39.000 0.013 0.000 1.139 92 F HN 0.837 nan 8.300 nan 0.000 0.452 93 G N 2.793 111.667 108.800 0.123 0.000 2.698 93 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.233 93 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.233 93 G C -1.063 173.847 174.900 0.017 0.000 1.352 93 G CA -0.976 44.166 45.100 0.070 0.000 0.879 93 G HN 0.549 nan 8.290 nan 0.000 0.567 94 D N 0.876 121.270 120.400 -0.011 0.000 2.372 94 D HA 0.546 5.186 4.640 -0.000 0.000 0.243 94 D C 1.050 177.287 176.300 -0.105 0.000 1.121 94 D CA 0.835 54.806 54.000 -0.047 0.000 0.898 94 D CB 1.111 41.880 40.800 -0.052 0.000 1.202 94 D HN 0.988 nan 8.370 nan 0.000 0.428 95 A N 2.309 125.056 122.820 -0.122 0.000 2.498 95 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 95 A C 0.158 177.505 177.584 -0.395 0.000 1.068 95 A CA 0.013 51.902 52.037 -0.247 0.000 0.766 95 A CB 0.281 19.139 19.000 -0.237 0.000 1.003 95 A HN 0.472 nan 8.150 nan 0.000 0.497 96 Q N 0.768 120.163 119.800 -0.674 0.000 2.387 96 Q HA 0.469 4.809 4.340 -0.000 0.000 0.273 96 Q C -1.218 174.228 176.000 -0.922 0.000 1.089 96 Q CA -0.688 54.564 55.803 -0.918 0.000 0.824 96 Q CB 2.223 29.974 28.738 -1.646 0.000 1.367 96 Q HN 0.877 nan 8.270 nan 0.000 0.443 97 H N 1.204 120.048 119.070 -0.375 0.000 2.690 97 H HA 0.619 5.174 4.556 -0.000 0.000 0.368 97 H C -0.786 174.618 175.328 0.126 0.000 1.150 97 H CA -0.675 55.327 56.048 -0.076 0.000 1.174 97 H CB 1.950 31.664 29.762 -0.079 0.000 1.684 97 H HN 0.464 nan 8.280 nan 0.000 0.538 98 L N -0.860 120.503 121.223 0.233 0.000 2.409 98 L HA 0.668 5.007 4.340 -0.000 0.000 0.255 98 L C -0.513 176.408 176.870 0.084 0.000 1.027 98 L CA -0.752 54.188 54.840 0.168 0.000 0.834 98 L CB 1.780 43.924 42.059 0.142 0.000 1.426 98 L HN 0.382 nan 8.230 nan 0.000 0.411 99 T N 1.681 116.277 114.554 0.070 0.000 2.807 99 T HA 0.641 4.990 4.350 -0.000 0.000 0.279 99 T C -0.002 174.743 174.700 0.075 0.000 0.993 99 T CA -0.443 61.691 62.100 0.057 0.000 0.970 99 T CB 1.080 69.982 68.868 0.057 0.000 0.950 99 T HN 0.587 nan 8.240 nan 0.000 0.441 100 L N 3.028 124.294 121.223 0.072 0.000 2.506 100 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 100 L C 0.712 177.734 176.870 0.253 0.000 1.228 100 L CA 0.194 55.115 54.840 0.135 0.000 0.850 100 L CB 0.191 42.260 42.059 0.017 0.000 1.110 100 L HN 0.436 nan 8.230 nan 0.000 0.496 101 K N 3.420 124.002 120.400 0.304 0.000 2.263 101 K HA 0.239 4.559 4.320 -0.000 0.000 0.272 101 K C -0.413 176.337 176.600 0.250 0.000 1.033 101 K CA -0.740 55.696 56.287 0.247 0.000 0.884 101 K CB 1.411 33.993 32.500 0.137 0.000 1.107 101 K HN 0.337 nan 8.250 nan 0.000 0.460 102 K N 4.419 124.879 120.400 0.100 0.000 2.451 102 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 102 K C -0.451 176.030 176.600 -0.198 0.000 1.020 102 K CA -0.197 55.885 56.287 -0.343 0.000 1.008 102 K CB 0.391 32.745 32.500 -0.243 0.000 0.917 102 K HN 0.528 nan 8.250 nan 0.000 0.478 103 L N 4.411 125.481 121.223 -0.255 0.000 2.361 103 L HA 0.170 4.510 4.340 -0.000 0.000 0.278 103 L C 0.610 177.409 176.870 -0.118 0.000 1.113 103 L CA -0.462 54.301 54.840 -0.128 0.000 0.849 103 L CB 0.996 42.995 42.059 -0.100 0.000 1.155 103 L HN 0.775 nan 8.230 nan 0.000 0.452 104 A N 0.000 122.778 122.820 -0.069 0.000 2.254 104 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 104 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 104 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 104 A HN 0.000 nan 8.150 nan 0.000 0.486