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 2vhn_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.452 176.300 0.253 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 F N 0.391 120.287 119.950 -0.090 0.000 2.168 2 F HA -0.164 4.363 4.527 -0.000 0.000 0.451 2 F C -0.321 175.402 175.800 -0.128 0.000 1.209 2 F CA 0.874 58.800 58.000 -0.123 0.000 1.469 2 F CB -1.522 37.349 39.000 -0.215 0.000 2.294 2 F HN 0.161 nan 8.300 nan 0.000 0.741 3 T N 5.454 120.008 114.554 -0.001 0.000 2.799 3 T HA 0.756 5.106 4.350 -0.000 0.000 0.286 3 T C 0.189 174.876 174.700 -0.022 0.000 0.973 3 T CA -0.471 61.613 62.100 -0.027 0.000 1.035 3 T CB 1.534 70.375 68.868 -0.045 0.000 0.932 3 T HN 0.398 nan 8.240 nan 0.000 0.469 4 I N 3.885 124.427 120.570 -0.047 0.000 2.478 4 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 4 I C -0.309 175.767 176.117 -0.068 0.000 1.042 4 I CA -1.174 60.100 61.300 -0.044 0.000 1.067 4 I CB 1.796 39.767 38.000 -0.048 0.000 1.233 4 I HN 0.701 nan 8.210 nan 0.000 0.431 5 N N 6.265 124.933 118.700 -0.052 0.000 2.492 5 N HA 0.548 5.288 4.740 -0.000 0.000 0.262 5 N C -0.744 174.720 175.510 -0.076 0.000 1.202 5 N CA -0.328 52.687 53.050 -0.060 0.000 0.926 5 N CB 1.268 39.727 38.487 -0.046 0.000 1.078 5 N HN 0.612 nan 8.380 nan 0.000 0.454 6 A N 1.257 124.031 122.820 -0.077 0.000 2.593 6 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 6 A C -1.462 176.085 177.584 -0.062 0.000 1.126 6 A CA -0.903 51.085 52.037 -0.082 0.000 0.695 6 A CB 1.362 20.300 19.000 -0.103 0.000 1.290 6 A HN 0.904 nan 8.150 nan 0.000 0.414 7 E N -0.463 119.706 120.200 -0.053 0.000 2.388 7 E HA 0.488 4.838 4.350 -0.000 0.000 0.282 7 E C -0.704 175.883 176.600 -0.022 0.000 1.026 7 E CA -1.040 55.339 56.400 -0.035 0.000 0.820 7 E CB 1.115 30.796 29.700 -0.033 0.000 1.226 7 E HN 1.303 nan 8.360 nan 0.000 0.432 8 V N -0.100 119.807 119.914 -0.011 0.000 2.872 8 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 8 V C 0.213 176.312 176.094 0.008 0.000 1.072 8 V CA -0.575 61.727 62.300 0.003 0.000 1.148 8 V CB 0.377 32.204 31.823 0.006 0.000 0.954 8 V HN 0.626 nan 8.190 nan 0.000 0.490 9 R N 3.215 123.727 120.500 0.021 0.000 2.288 9 R HA 0.182 4.522 4.340 -0.000 0.000 0.330 9 R C 0.997 177.309 176.300 0.019 0.000 1.069 9 R CA -0.093 56.022 56.100 0.024 0.000 0.941 9 R CB 0.526 30.850 30.300 0.040 0.000 0.998 9 R HN 0.797 nan 8.270 nan 0.000 0.452 10 K N 1.715 122.123 120.400 0.013 0.000 2.103 10 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 10 K C 0.004 176.613 176.600 0.014 0.000 1.048 10 K CA 1.472 57.766 56.287 0.011 0.000 0.930 10 K CB 0.151 32.655 32.500 0.008 0.000 0.716 10 K HN 0.601 nan 8.250 nan 0.000 0.444 11 E N 0.139 120.350 120.200 0.018 0.000 2.340 11 E HA 0.212 4.562 4.350 -0.000 0.000 0.273 11 E C -1.158 175.458 176.600 0.027 0.000 0.891 11 E CA -0.996 55.416 56.400 0.020 0.000 0.757 11 E CB 1.847 31.558 29.700 0.018 0.000 1.231 11 E HN -0.022 nan 8.360 nan 0.000 0.439 12 Q N 0.495 120.311 119.800 0.026 0.000 2.544 12 Q HA 0.750 5.090 4.340 -0.000 0.000 0.291 12 Q C -0.277 175.738 176.000 0.025 0.000 1.068 12 Q CA -0.507 55.315 55.803 0.032 0.000 0.785 12 Q CB 1.658 30.417 28.738 0.035 0.000 1.481 12 Q HN 0.847 nan 8.270 nan 0.000 0.430 13 G N 0.852 109.667 108.800 0.025 0.000 2.785 13 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 13 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 13 G C 0.118 175.031 174.900 0.022 0.000 1.155 13 G CA -0.031 45.078 45.100 0.016 0.000 0.760 13 G HN 0.972 nan 8.290 nan 0.000 0.624 14 K N 0.479 120.890 120.400 0.019 0.000 2.152 14 K HA -0.375 3.945 4.320 -0.000 0.000 0.206 14 K C 2.624 179.243 176.600 0.032 0.000 0.754 14 K CA 3.800 60.102 56.287 0.025 0.000 1.053 14 K CB -1.247 31.264 32.500 0.018 0.000 0.869 14 K HN 2.022 nan 8.250 nan 0.000 0.660 15 G N -0.133 108.683 108.800 0.027 0.000 2.896 15 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.225 15 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.225 15 G C 1.604 176.525 174.900 0.034 0.000 1.265 15 G CA 2.925 48.041 45.100 0.028 0.000 0.778 15 G HN 0.851 nan 8.290 nan 0.000 0.714 16 A N -0.257 122.582 122.820 0.032 0.000 1.884 16 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 16 A C 2.727 180.340 177.584 0.047 0.000 1.197 16 A CA 3.076 55.135 52.037 0.035 0.000 0.637 16 A CB -1.084 17.935 19.000 0.032 0.000 0.827 16 A HN 0.567 nan 8.150 nan 0.000 0.450 17 S N -0.271 115.461 115.700 0.053 0.000 2.381 17 S HA -0.277 4.193 4.470 -0.000 0.000 0.230 17 S C 2.071 176.721 174.600 0.083 0.000 1.052 17 S CA 1.736 59.979 58.200 0.073 0.000 1.068 17 S CB -0.449 62.794 63.200 0.071 0.000 0.918 17 S HN 0.615 nan 8.310 nan 0.000 0.448 18 R N 0.953 121.496 120.500 0.072 0.000 2.073 18 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 18 R C 2.511 178.856 176.300 0.076 0.000 1.120 18 R CA 0.967 57.115 56.100 0.080 0.000 0.967 18 R CB -0.452 29.889 30.300 0.068 0.000 0.862 18 R HN 0.469 nan 8.270 nan 0.000 0.436 19 R N 0.994 121.529 120.500 0.059 0.000 2.096 19 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 19 R C 2.485 178.817 176.300 0.054 0.000 1.139 19 R CA 1.476 57.606 56.100 0.050 0.000 0.952 19 R CB -0.680 29.643 30.300 0.038 0.000 0.854 19 R HN 0.197 nan 8.270 nan 0.000 0.436 20 L N 0.007 121.264 121.223 0.055 0.000 2.093 20 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 20 L C 2.731 179.645 176.870 0.073 0.000 1.085 20 L CA 1.146 56.016 54.840 0.050 0.000 0.755 20 L CB -0.462 41.623 42.059 0.042 0.000 0.904 20 L HN 0.153 nan 8.230 nan 0.000 0.435 21 R N 0.550 121.116 120.500 0.110 0.000 2.148 21 R HA -0.094 4.246 4.340 -0.000 0.000 0.227 21 R C 2.160 178.561 176.300 0.167 0.000 1.103 21 R CA 1.086 57.286 56.100 0.168 0.000 0.983 21 R CB -0.092 30.321 30.300 0.188 0.000 0.874 21 R HN 0.358 nan 8.270 nan 0.000 0.451 22 A N -0.366 122.522 122.820 0.114 0.000 2.169 22 A HA 0.143 4.463 4.320 -0.000 0.000 0.212 22 A C 1.682 179.308 177.584 0.070 0.000 1.153 22 A CA 0.964 53.054 52.037 0.089 0.000 0.756 22 A CB 0.046 19.085 19.000 0.066 0.000 0.813 22 A HN 0.372 nan 8.150 nan 0.000 0.471 23 A N -0.722 122.138 122.820 0.068 0.000 2.423 23 A HA 0.363 4.683 4.320 -0.000 0.000 0.246 23 A C 0.634 178.254 177.584 0.060 0.000 1.278 23 A CA 0.337 52.402 52.037 0.047 0.000 0.903 23 A CB -0.254 18.762 19.000 0.026 0.000 0.997 23 A HN 0.419 nan 8.150 nan 0.000 0.510 24 N N -0.746 118.027 118.700 0.123 0.000 2.925 24 N HA -0.136 4.604 4.740 -0.000 0.000 0.244 24 N C -0.245 175.308 175.510 0.072 0.000 1.000 24 N CA 1.443 54.622 53.050 0.214 0.000 0.895 24 N CB -1.509 37.078 38.487 0.166 0.000 1.119 24 N HN 0.674 nan 8.380 nan 0.000 0.569 25 K N 0.923 121.319 120.400 -0.006 0.000 2.805 25 K HA 0.168 4.488 4.320 -0.000 0.000 0.227 25 K C 0.206 176.722 176.600 -0.141 0.000 1.207 25 K CA -0.596 55.590 56.287 -0.169 0.000 1.153 25 K CB -0.328 32.114 32.500 -0.096 0.000 1.688 25 K HN 0.217 nan 8.250 nan 0.000 0.467 26 F N 0.781 120.737 119.950 0.009 0.000 2.657 26 F HA 0.094 4.621 4.527 -0.000 0.000 0.347 26 F C -1.989 173.832 175.800 0.037 0.000 1.180 26 F CA -1.774 56.229 58.000 0.005 0.000 1.383 26 F CB -0.545 38.407 39.000 -0.079 0.000 1.077 26 F HN 0.189 nan 8.300 nan 0.000 0.622 27 P HA 0.711 nan 4.420 nan 0.000 0.301 27 P C -1.329 176.167 177.300 0.327 0.000 1.309 27 P CA -0.246 63.010 63.100 0.260 0.000 0.782 27 P CB 2.149 34.007 31.700 0.263 0.000 1.282 28 A N -0.965 122.030 122.820 0.292 0.000 2.457 28 A HA 0.720 5.040 4.320 -0.000 0.000 0.305 28 A C -1.797 175.962 177.584 0.292 0.000 1.110 28 A CA -0.352 51.773 52.037 0.147 0.000 0.616 28 A CB 0.749 19.855 19.000 0.177 0.000 1.371 28 A HN 0.527 nan 8.150 nan 0.000 0.525 29 I N -0.762 119.975 120.570 0.279 0.000 2.961 29 I HA 0.547 4.717 4.170 -0.000 0.000 0.303 29 I C -1.964 174.339 176.117 0.310 0.000 1.505 29 I CA -0.605 60.904 61.300 0.350 0.000 0.964 29 I CB 2.027 40.342 38.000 0.523 0.000 1.348 29 I HN 0.683 nan 8.210 nan 0.000 0.508 30 I N 6.505 127.238 120.570 0.272 0.000 2.497 30 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 30 I C -1.387 174.866 176.117 0.228 0.000 1.060 30 I CA -0.498 60.895 61.300 0.155 0.000 1.071 30 I CB 1.655 39.689 38.000 0.057 0.000 1.216 30 I HN 0.423 nan 8.210 nan 0.000 0.442 31 Y N 2.409 122.772 120.300 0.106 0.000 2.609 31 Y HA 0.897 5.447 4.550 -0.000 0.000 0.342 31 Y C 0.446 176.386 175.900 0.068 0.000 1.058 31 Y CA -1.548 56.597 58.100 0.075 0.000 1.055 31 Y CB 1.999 40.502 38.460 0.072 0.000 1.292 31 Y HN 0.636 nan 8.280 nan 0.000 0.476 32 G N -0.299 108.619 108.800 0.197 0.000 2.629 32 G HA2 0.416 4.376 3.960 -0.000 0.000 0.154 32 G HA3 0.416 4.376 3.960 -0.000 0.000 0.154 32 G C -0.329 174.611 174.900 0.067 0.000 1.077 32 G CA -0.107 45.062 45.100 0.115 0.000 0.831 32 G HN 1.712 nan 8.290 nan 0.000 0.495 33 G N -0.638 108.203 108.800 0.069 0.000 2.899 33 G HA2 0.588 4.548 3.960 -0.000 0.000 0.137 33 G HA3 0.588 4.548 3.960 -0.000 0.000 0.137 33 G C 0.494 175.420 174.900 0.043 0.000 1.198 33 G CA 0.619 45.746 45.100 0.045 0.000 1.126 33 G HN 0.586 nan 8.290 nan 0.000 0.589 34 K N 0.512 120.932 120.400 0.033 0.000 2.370 34 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 34 K C 0.436 177.055 176.600 0.032 0.000 1.070 34 K CA 0.348 56.653 56.287 0.030 0.000 0.998 34 K CB 0.176 32.689 32.500 0.021 0.000 0.911 34 K HN 0.547 nan 8.250 nan 0.000 0.533 35 E N 0.392 120.612 120.200 0.034 0.000 2.266 35 E HA 0.422 4.772 4.350 -0.000 0.000 0.277 35 E C -0.572 176.062 176.600 0.057 0.000 1.018 35 E CA -0.686 55.736 56.400 0.037 0.000 0.840 35 E CB 1.806 31.522 29.700 0.027 0.000 1.082 35 E HN 0.144 nan 8.360 nan 0.000 0.395 36 A N 3.486 126.342 122.820 0.059 0.000 3.179 36 A HA 0.559 4.879 4.320 -0.000 0.000 0.213 36 A C -2.143 175.505 177.584 0.106 0.000 1.752 36 A CA -1.265 50.820 52.037 0.080 0.000 0.857 36 A CB -0.680 18.353 19.000 0.055 0.000 1.798 36 A HN 0.597 nan 8.150 nan 0.000 0.606 37 P HA 0.265 nan 4.420 nan 0.000 0.274 37 P C -0.943 176.419 177.300 0.103 0.000 1.248 37 P CA 0.479 63.659 63.100 0.134 0.000 0.827 37 P CB 0.196 31.952 31.700 0.092 0.000 0.972 38 L N -1.030 120.260 121.223 0.112 0.000 2.932 38 L HA 0.344 4.684 4.340 -0.000 0.000 0.225 38 L C -0.810 176.109 176.870 0.082 0.000 1.056 38 L CA -0.090 54.794 54.840 0.074 0.000 1.130 38 L CB -0.553 41.534 42.059 0.047 0.000 1.367 38 L HN 0.380 nan 8.230 nan 0.000 0.627 39 A N 4.440 127.314 122.820 0.090 0.000 2.524 39 A HA 0.605 4.925 4.320 -0.000 0.000 0.250 39 A C 0.139 177.763 177.584 0.067 0.000 1.078 39 A CA 0.240 52.340 52.037 0.106 0.000 0.761 39 A CB -0.127 18.934 19.000 0.102 0.000 1.012 39 A HN 0.768 nan 8.150 nan 0.000 0.500 40 I N 0.038 120.650 120.570 0.070 0.000 2.828 40 I HA 0.754 4.924 4.170 -0.000 0.000 0.302 40 I C -0.482 175.642 176.117 0.011 0.000 1.101 40 I CA -0.733 60.578 61.300 0.017 0.000 1.031 40 I CB 2.105 40.089 38.000 -0.027 0.000 1.231 40 I HN 0.837 nan 8.210 nan 0.000 0.427 41 E N 5.405 125.575 120.200 -0.050 0.000 2.281 41 E HA 0.846 5.196 4.350 -0.000 0.000 0.262 41 E C -1.459 175.002 176.600 -0.232 0.000 0.933 41 E CA -1.058 55.261 56.400 -0.135 0.000 0.809 41 E CB 3.038 32.671 29.700 -0.112 0.000 1.242 41 E HN 0.682 nan 8.360 nan 0.000 0.418 42 L N -0.001 120.933 121.223 -0.482 0.000 2.469 42 L HA 0.369 4.709 4.340 -0.000 0.000 0.256 42 L C -0.526 176.034 176.870 -0.516 0.000 1.006 42 L CA -1.351 53.215 54.840 -0.457 0.000 0.832 42 L CB 1.982 43.798 42.059 -0.406 0.000 1.421 42 L HN 0.595 nan 8.230 nan 0.000 0.410 43 D N 0.657 120.922 120.400 -0.225 0.000 2.450 43 D HA -0.066 4.574 4.640 -0.000 0.000 0.247 43 D C 0.664 176.970 176.300 0.009 0.000 1.162 43 D CA 0.439 54.386 54.000 -0.088 0.000 0.879 43 D CB 0.844 41.643 40.800 -0.002 0.000 1.163 43 D HN 0.540 nan 8.370 nan 0.000 0.472 44 H N 4.259 123.341 119.070 0.019 0.000 2.419 44 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 44 H C 0.817 176.294 175.328 0.248 0.000 1.044 44 H CA 2.434 58.651 56.048 0.282 0.000 1.178 44 H CB -0.191 29.700 29.762 0.215 0.000 1.407 44 H HN 0.617 nan 8.280 nan 0.000 0.574 45 D N -0.056 120.576 120.400 0.387 0.000 2.411 45 D HA -0.079 4.561 4.640 -0.000 0.000 0.226 45 D C 1.883 178.291 176.300 0.181 0.000 0.988 45 D CA 0.727 54.857 54.000 0.217 0.000 0.938 45 D CB 0.017 40.853 40.800 0.059 0.000 0.883 45 D HN 0.204 nan 8.370 nan 0.000 0.525 46 K N 0.120 120.634 120.400 0.190 0.000 2.078 46 K HA 0.076 4.396 4.320 -0.000 0.000 0.203 46 K C 1.713 178.434 176.600 0.201 0.000 1.043 46 K CA 0.433 56.810 56.287 0.150 0.000 0.960 46 K CB -0.008 32.554 32.500 0.104 0.000 0.761 46 K HN 0.025 nan 8.250 nan 0.000 0.448 47 V N 1.415 121.489 119.914 0.266 0.000 2.488 47 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 47 V C 2.255 178.530 176.094 0.301 0.000 1.046 47 V CA 1.646 64.146 62.300 0.334 0.000 1.053 47 V CB -0.346 31.758 31.823 0.469 0.000 0.679 47 V HN 0.451 nan 8.190 nan 0.000 0.458 48 M N 0.803 120.579 119.600 0.294 0.000 2.346 48 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 48 M C 0.812 177.207 176.300 0.157 0.000 1.064 48 M CA 1.633 57.053 55.300 0.200 0.000 1.083 48 M CB -0.144 32.645 32.600 0.316 0.000 1.399 48 M HN 0.308 nan 8.290 nan 0.000 0.435 49 N N -0.025 118.782 118.700 0.179 0.000 2.376 49 N HA 0.172 4.912 4.740 -0.000 0.000 0.249 49 N C 0.476 176.103 175.510 0.194 0.000 1.140 49 N CA 0.184 53.324 53.050 0.151 0.000 0.870 49 N CB 0.553 39.113 38.487 0.121 0.000 1.124 49 N HN 0.534 nan 8.380 nan 0.000 0.505 50 M N -0.594 119.157 119.600 0.251 0.000 2.195 50 M HA -0.024 4.456 4.480 -0.000 0.000 0.243 50 M C 1.127 177.689 176.300 0.436 0.000 1.313 50 M CA 0.299 55.833 55.300 0.390 0.000 1.077 50 M CB 0.443 33.309 32.600 0.443 0.000 1.664 50 M HN -0.033 nan 8.290 nan 0.000 0.584 51 Q N 0.455 120.351 119.800 0.161 0.000 2.368 51 Q HA -0.002 4.338 4.340 -0.000 0.000 0.210 51 Q C 1.425 177.414 176.000 -0.020 0.000 0.982 51 Q CA 1.584 57.148 55.803 -0.397 0.000 0.884 51 Q CB -0.742 27.741 28.738 -0.424 0.000 0.933 51 Q HN 0.515 nan 8.270 nan 0.000 0.460 52 A N 0.751 123.634 122.820 0.105 0.000 2.076 52 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 52 A C 1.233 178.903 177.584 0.144 0.000 1.160 52 A CA 0.873 52.977 52.037 0.113 0.000 0.653 52 A CB -0.143 18.927 19.000 0.118 0.000 0.801 52 A HN 0.120 nan 8.150 nan 0.000 0.455 53 K N -0.894 119.629 120.400 0.204 0.000 2.098 53 K HA 0.560 4.880 4.320 -0.000 0.000 0.257 53 K C 1.152 177.874 176.600 0.203 0.000 0.999 53 K CA 0.390 56.806 56.287 0.214 0.000 0.924 53 K CB 1.321 34.014 32.500 0.322 0.000 1.028 53 K HN 0.070 nan 8.250 nan 0.000 0.466 54 A N 2.913 125.834 122.820 0.168 0.000 1.874 54 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 54 A C 1.097 178.783 177.584 0.170 0.000 1.189 54 A CA 1.064 53.199 52.037 0.162 0.000 0.615 54 A CB -0.344 18.715 19.000 0.098 0.000 0.830 54 A HN 0.833 nan 8.150 nan 0.000 0.443 55 E N -0.913 119.357 120.200 0.117 0.000 2.428 55 E HA -0.022 4.328 4.350 -0.000 0.000 0.199 55 E C 0.917 177.432 176.600 -0.142 0.000 1.172 55 E CA 0.019 56.452 56.400 0.055 0.000 0.941 55 E CB -0.383 29.391 29.700 0.124 0.000 1.001 55 E HN 0.798 nan 8.360 nan 0.000 0.501 56 F N -0.555 119.184 119.950 -0.352 0.000 2.220 56 F HA -0.095 4.432 4.527 -0.000 0.000 0.290 56 F C 1.092 176.606 175.800 -0.476 0.000 1.080 56 F CA 0.520 58.117 58.000 -0.671 0.000 1.318 56 F CB 0.340 38.891 39.000 -0.748 0.000 1.063 56 F HN -0.010 nan 8.300 nan 0.000 0.498 57 Y N -0.697 119.745 120.300 0.237 0.000 2.466 57 Y HA 0.185 4.735 4.550 -0.000 0.000 0.272 57 Y C 2.071 177.988 175.900 0.028 0.000 1.169 57 Y CA 0.371 58.544 58.100 0.122 0.000 1.285 57 Y CB -0.189 38.267 38.460 -0.007 0.000 1.078 57 Y HN 0.077 nan 8.280 nan 0.000 0.523 58 S N -0.784 114.998 115.700 0.137 0.000 2.738 58 S HA 0.038 4.508 4.470 -0.000 0.000 0.216 58 S C 0.871 175.490 174.600 0.032 0.000 0.968 58 S CA -0.236 58.009 58.200 0.075 0.000 0.879 58 S CB -0.214 63.029 63.200 0.071 0.000 0.837 58 S HN 0.407 nan 8.310 nan 0.000 0.622 59 E N 1.036 121.241 120.200 0.009 0.000 2.451 59 E HA 0.238 4.588 4.350 -0.000 0.000 0.256 59 E C 0.023 176.605 176.600 -0.029 0.000 1.294 59 E CA 0.101 56.500 56.400 -0.001 0.000 1.005 59 E CB 0.754 30.464 29.700 0.016 0.000 0.990 59 E HN 0.331 nan 8.360 nan 0.000 0.505 60 V N -0.106 119.798 119.914 -0.017 0.000 3.109 60 V HA 0.578 4.698 4.120 -0.000 0.000 0.317 60 V C -0.227 175.837 176.094 -0.050 0.000 1.074 60 V CA -0.597 61.689 62.300 -0.024 0.000 1.033 60 V CB 0.959 32.780 31.823 -0.004 0.000 1.111 60 V HN 0.581 nan 8.190 nan 0.000 0.458 61 L N 1.479 122.668 121.223 -0.056 0.000 2.230 61 L HA 0.855 5.195 4.340 -0.000 0.000 0.255 61 L C 0.062 176.886 176.870 -0.078 0.000 1.039 61 L CA -0.442 54.344 54.840 -0.089 0.000 0.846 61 L CB 2.514 44.463 42.059 -0.183 0.000 1.419 61 L HN 1.020 nan 8.230 nan 0.000 0.435 62 T N -2.003 112.498 114.554 -0.089 0.000 2.887 62 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 62 T C -0.764 173.855 174.700 -0.135 0.000 1.087 62 T CA -0.682 61.360 62.100 -0.097 0.000 1.009 62 T CB 2.181 71.015 68.868 -0.056 0.000 1.203 62 T HN 0.383 nan 8.240 nan 0.000 0.518 63 I N 1.427 121.918 120.570 -0.131 0.000 2.586 63 I HA 0.220 4.390 4.170 -0.000 0.000 0.288 63 I C -0.260 175.797 176.117 -0.099 0.000 1.147 63 I CA -1.150 60.064 61.300 -0.144 0.000 1.047 63 I CB 2.705 40.578 38.000 -0.213 0.000 1.244 63 I HN 0.508 nan 8.210 nan 0.000 0.429 64 V N 6.782 126.647 119.914 -0.082 0.000 2.588 64 V HA -0.035 4.085 4.120 -0.000 0.000 0.329 64 V C 0.833 176.889 176.094 -0.063 0.000 1.688 64 V CA 0.040 62.303 62.300 -0.062 0.000 1.686 64 V CB 0.018 31.810 31.823 -0.051 0.000 1.383 64 V HN 0.549 nan 8.190 nan 0.000 0.492 65 V N 3.299 123.170 119.914 -0.070 0.000 2.450 65 V HA 0.026 4.146 4.120 -0.000 0.000 0.264 65 V C 1.374 177.440 176.094 -0.046 0.000 0.996 65 V CA 1.340 63.602 62.300 -0.064 0.000 1.138 65 V CB -1.024 30.759 31.823 -0.067 0.000 1.051 65 V HN 1.051 nan 8.190 nan 0.000 0.470 66 D N 4.199 124.575 120.400 -0.041 0.000 2.531 66 D HA -0.204 4.436 4.640 -0.000 0.000 0.176 66 D C 0.892 177.175 176.300 -0.028 0.000 1.217 66 D CA 2.371 56.352 54.000 -0.031 0.000 1.125 66 D CB -1.368 39.417 40.800 -0.026 0.000 1.148 66 D HN 2.039 nan 8.370 nan 0.000 0.430 67 G N -0.407 108.374 108.800 -0.031 0.000 2.325 67 G HA2 0.155 4.115 3.960 -0.000 0.000 0.214 67 G HA3 0.155 4.115 3.960 -0.000 0.000 0.214 67 G C -0.131 174.752 174.900 -0.027 0.000 1.087 67 G CA 0.140 45.224 45.100 -0.028 0.000 0.811 67 G HN 0.779 nan 8.290 nan 0.000 0.486 68 K N -1.477 118.904 120.400 -0.033 0.000 2.228 68 K HA 0.811 5.131 4.320 -0.000 0.000 0.261 68 K C -1.310 175.267 176.600 -0.039 0.000 0.941 68 K CA -1.128 55.140 56.287 -0.031 0.000 0.792 68 K CB 0.952 33.436 32.500 -0.027 0.000 1.495 68 K HN -0.041 nan 8.250 nan 0.000 0.387 69 E N 0.531 120.709 120.200 -0.037 0.000 2.235 69 E HA 0.334 4.684 4.350 -0.000 0.000 0.265 69 E C 0.139 176.709 176.600 -0.051 0.000 0.940 69 E CA -0.623 55.752 56.400 -0.043 0.000 0.819 69 E CB 1.751 31.431 29.700 -0.033 0.000 1.206 69 E HN 0.669 nan 8.360 nan 0.000 0.409 70 I N -1.842 118.691 120.570 -0.062 0.000 3.685 70 I HA 0.270 4.440 4.170 -0.000 0.000 0.258 70 I C -0.707 175.374 176.117 -0.060 0.000 1.135 70 I CA 0.193 61.449 61.300 -0.074 0.000 1.436 70 I CB -0.678 37.248 38.000 -0.125 0.000 1.670 70 I HN 0.237 nan 8.210 nan 0.000 0.424 71 K N 2.840 123.202 120.400 -0.063 0.000 6.357 71 K HA -0.020 4.300 4.320 -0.000 0.000 0.664 71 K C -0.414 176.163 176.600 -0.039 0.000 1.803 71 K CA 0.976 57.236 56.287 -0.044 0.000 1.595 71 K CB -1.918 30.566 32.500 -0.026 0.000 1.816 71 K HN 0.685 nan 8.250 nan 0.000 0.323 72 V N -1.711 118.183 119.914 -0.033 0.000 3.165 72 V HA 0.868 4.988 4.120 -0.000 0.000 0.309 72 V C -0.658 175.481 176.094 0.075 0.000 1.267 72 V CA -1.101 61.208 62.300 0.014 0.000 1.067 72 V CB 2.692 34.492 31.823 -0.038 0.000 1.082 72 V HN 0.516 nan 8.190 nan 0.000 0.451 73 K N 0.821 121.315 120.400 0.156 0.000 2.565 73 K HA 0.791 5.111 4.320 -0.000 0.000 0.249 73 K C -0.441 176.182 176.600 0.038 0.000 0.958 73 K CA 0.181 56.522 56.287 0.089 0.000 0.806 73 K CB 1.554 34.069 32.500 0.025 0.000 1.194 73 K HN 1.451 nan 8.250 nan 0.000 0.434 74 A N 3.657 126.448 122.820 -0.048 0.000 2.513 74 A HA 0.046 4.366 4.320 -0.000 0.000 0.274 74 A C 0.766 178.216 177.584 -0.223 0.000 1.115 74 A CA 0.318 52.164 52.037 -0.319 0.000 0.792 74 A CB 0.149 19.108 19.000 -0.069 0.000 1.053 74 A HN 0.820 nan 8.150 nan 0.000 0.515 75 Q N 1.814 121.402 119.800 -0.354 0.000 2.063 75 Q HA 0.121 4.461 4.340 -0.000 0.000 0.194 75 Q C -0.035 175.901 176.000 -0.108 0.000 0.974 75 Q CA 1.943 57.641 55.803 -0.175 0.000 0.827 75 Q CB 0.357 28.986 28.738 -0.180 0.000 0.902 75 Q HN 0.796 nan 8.270 nan 0.000 0.462 76 D N -1.076 119.235 120.400 -0.149 0.000 2.717 76 D HA 0.409 5.049 4.640 -0.000 0.000 0.223 76 D C -1.525 174.709 176.300 -0.110 0.000 1.240 76 D CA -0.303 53.654 54.000 -0.072 0.000 0.801 76 D CB 1.987 42.784 40.800 -0.004 0.000 1.556 76 D HN 0.110 nan 8.370 nan 0.000 0.462 77 V N 0.140 120.010 119.914 -0.074 0.000 2.960 77 V HA 0.711 4.831 4.120 -0.000 0.000 0.315 77 V C -0.964 175.098 176.094 -0.053 0.000 1.087 77 V CA -0.669 61.571 62.300 -0.100 0.000 0.982 77 V CB 1.930 33.673 31.823 -0.134 0.000 1.039 77 V HN 0.530 nan 8.190 nan 0.000 0.437 78 Q N 2.681 122.455 119.800 -0.044 0.000 2.644 78 Q HA 0.399 4.739 4.340 -0.000 0.000 0.245 78 Q C -0.389 175.583 176.000 -0.047 0.000 1.064 78 Q CA -0.504 55.293 55.803 -0.010 0.000 0.860 78 Q CB 1.235 30.010 28.738 0.062 0.000 1.145 78 Q HN 0.852 nan 8.270 nan 0.000 0.515 79 R N -0.177 120.289 120.500 -0.057 0.000 2.734 79 R HA 0.113 4.453 4.340 -0.000 0.000 0.266 79 R C -0.230 176.082 176.300 0.019 0.000 1.044 79 R CA -0.490 55.585 56.100 -0.042 0.000 1.128 79 R CB 0.361 30.638 30.300 -0.038 0.000 1.010 79 R HN 0.450 nan 8.270 nan 0.000 0.461 80 H N 3.548 122.600 119.070 -0.030 0.000 3.191 80 H HA 0.039 4.595 4.556 -0.000 0.000 0.261 80 H C -1.622 173.725 175.328 0.033 0.000 1.013 80 H CA -0.973 55.079 56.048 0.006 0.000 1.457 80 H CB 0.657 30.415 29.762 -0.007 0.000 1.535 80 H HN 0.466 nan 8.280 nan 0.000 0.518 81 P HA -0.309 nan 4.420 nan 0.000 0.216 81 P C -0.119 177.338 177.300 0.262 0.000 1.062 81 P CA 2.161 65.321 63.100 0.100 0.000 0.995 81 P CB -0.184 31.558 31.700 0.069 0.000 0.762 82 Y N -2.440 117.966 120.300 0.177 0.000 2.783 82 Y HA 0.629 5.179 4.550 -0.000 0.000 0.382 82 Y C -0.042 175.968 175.900 0.183 0.000 1.076 82 Y CA -0.825 57.367 58.100 0.152 0.000 1.530 82 Y CB 0.014 38.533 38.460 0.099 0.000 1.546 82 Y HN -0.223 nan 8.280 nan 0.000 0.537 83 K N 0.978 121.387 120.400 0.015 0.000 2.587 83 K HA 0.228 4.548 4.320 -0.000 0.000 0.276 83 K C -2.712 173.862 176.600 -0.044 0.000 0.956 83 K CA -1.759 54.426 56.287 -0.171 0.000 0.857 83 K CB 2.529 34.718 32.500 -0.518 0.000 1.431 83 K HN -0.052 nan 8.250 nan 0.000 0.420 84 P HA -0.073 nan 4.420 nan 0.000 0.234 84 P C -0.305 177.015 177.300 0.033 0.000 1.167 84 P CA 0.841 63.934 63.100 -0.012 0.000 0.763 84 P CB 0.301 31.987 31.700 -0.024 0.000 0.835 85 K N -0.635 119.788 120.400 0.038 0.000 2.633 85 K HA 0.289 4.609 4.320 -0.000 0.000 0.283 85 K C 0.228 176.895 176.600 0.113 0.000 1.081 85 K CA -0.031 56.390 56.287 0.222 0.000 0.923 85 K CB -0.225 32.399 32.500 0.207 0.000 1.110 85 K HN -0.135 nan 8.250 nan 0.000 0.480 86 L N -1.196 120.016 121.223 -0.018 0.000 2.502 86 L HA 0.274 4.614 4.340 -0.000 0.000 0.253 86 L C -0.527 176.219 176.870 -0.206 0.000 1.070 86 L CA -0.439 54.232 54.840 -0.281 0.000 0.871 86 L CB 2.047 43.661 42.059 -0.743 0.000 1.487 86 L HN 0.555 nan 8.230 nan 0.000 0.408 87 Q N -1.448 118.214 119.800 -0.231 0.000 3.093 87 Q HA 0.353 4.693 4.340 -0.000 0.000 0.324 87 Q C -1.297 174.701 176.000 -0.003 0.000 0.944 87 Q CA -0.735 55.053 55.803 -0.024 0.000 0.741 87 Q CB 0.415 29.186 28.738 0.056 0.000 2.994 87 Q HN 0.597 nan 8.270 nan 0.000 0.323 88 H N 0.591 119.683 119.070 0.037 0.000 2.897 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.347 88 H C -0.901 174.461 175.328 0.058 0.000 1.068 88 H CA 0.532 56.640 56.048 0.099 0.000 1.426 88 H CB 0.243 30.060 29.762 0.093 0.000 1.410 88 H HN 0.318 nan 8.280 nan 0.000 0.597 89 I N 4.606 124.792 120.570 -0.639 0.000 2.418 89 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 89 I C -0.700 175.102 176.117 -0.525 0.000 1.008 89 I CA -1.013 60.031 61.300 -0.426 0.000 1.104 89 I CB 1.667 39.621 38.000 -0.077 0.000 1.264 89 I HN 0.668 nan 8.210 nan 0.000 0.438 90 D N 6.359 126.579 120.400 -0.300 0.000 2.308 90 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 90 D C -0.967 175.154 176.300 -0.297 0.000 1.127 90 D CA 0.575 54.550 54.000 -0.041 0.000 0.876 90 D CB 0.751 41.655 40.800 0.174 0.000 1.176 90 D HN 0.191 nan 8.370 nan 0.000 0.446 91 F N 1.576 121.390 119.950 -0.226 0.000 2.500 91 F HA 0.237 4.764 4.527 -0.000 0.000 0.349 91 F C -0.042 175.474 175.800 -0.472 0.000 1.127 91 F CA -1.096 56.746 58.000 -0.264 0.000 0.998 91 F CB 1.505 40.415 39.000 -0.151 0.000 1.237 91 F HN 0.082 nan 8.300 nan 0.000 0.439 92 V N 5.654 125.425 119.914 -0.237 0.000 2.732 92 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 92 V C 0.073 176.144 176.094 -0.039 0.000 1.060 92 V CA -0.345 61.827 62.300 -0.214 0.000 1.038 92 V CB 1.405 33.145 31.823 -0.138 0.000 1.003 92 V HN 0.814 nan 8.190 nan 0.000 0.481 93 R N 3.601 124.080 120.500 -0.035 0.000 2.543 93 R HA 0.712 5.052 4.340 -0.000 0.000 0.268 93 R C 0.169 176.470 176.300 0.002 0.000 1.067 93 R CA 0.070 56.167 56.100 -0.005 0.000 1.142 93 R CB 1.314 31.611 30.300 -0.005 0.000 1.110 93 R HN 0.981 nan 8.270 nan 0.000 0.549 94 A N 0.000 122.820 122.820 0.001 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.038 52.037 0.002 0.000 0.836 94 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486