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 2qox_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 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.159 55.300 -0.235 0.000 0.988 1 M CB 0.000 32.491 32.600 -0.182 0.000 1.302 2 F N 0.837 120.795 119.950 0.012 0.000 2.744 2 F HA -0.137 4.390 4.527 0.000 0.000 0.377 2 F C 0.518 176.330 175.800 0.020 0.000 1.069 2 F CA 0.973 58.995 58.000 0.037 0.000 1.211 2 F CB -2.151 36.888 39.000 0.066 0.000 1.606 2 F HN 0.633 nan 8.300 nan 0.000 0.781 3 T N -0.290 114.352 114.554 0.146 0.000 2.769 3 T HA 0.597 4.947 4.350 0.000 0.000 0.293 3 T C 0.307 175.066 174.700 0.099 0.000 0.931 3 T CA -0.399 61.751 62.100 0.083 0.000 1.139 3 T CB 0.805 69.696 68.868 0.039 0.000 0.881 3 T HN 0.384 nan 8.240 nan 0.000 0.532 4 I N 5.131 125.745 120.570 0.074 0.000 2.503 4 I HA 0.216 4.386 4.170 0.000 0.000 0.277 4 I C 0.885 177.025 176.117 0.039 0.000 1.078 4 I CA -1.069 60.280 61.300 0.082 0.000 1.184 4 I CB 0.211 38.275 38.000 0.107 0.000 1.353 4 I HN 0.749 nan 8.210 nan 0.000 0.490 5 N N 5.211 123.934 118.700 0.038 0.000 2.231 5 N HA 0.493 5.233 4.740 0.000 0.000 0.223 5 N C -0.137 175.381 175.510 0.015 0.000 1.329 5 N CA -0.081 52.980 53.050 0.018 0.000 0.889 5 N CB 1.407 39.905 38.487 0.019 0.000 1.125 5 N HN 0.582 nan 8.380 nan 0.000 0.447 6 A N -1.157 121.663 122.820 0.000 0.000 2.396 6 A HA 0.469 4.789 4.320 0.000 0.000 0.291 6 A C -1.860 175.716 177.584 -0.013 0.000 1.021 6 A CA -0.407 51.622 52.037 -0.013 0.000 0.563 6 A CB 0.199 19.192 19.000 -0.012 0.000 1.507 6 A HN 1.040 nan 8.150 nan 0.000 0.646 7 E N -0.675 119.514 120.200 -0.018 0.000 2.396 7 E HA 0.541 4.891 4.350 0.000 0.000 0.280 7 E C -1.146 175.448 176.600 -0.009 0.000 1.065 7 E CA -1.067 55.326 56.400 -0.011 0.000 0.831 7 E CB 1.074 30.768 29.700 -0.009 0.000 1.272 7 E HN 0.903 nan 8.360 nan 0.000 0.443 8 V N 1.489 121.402 119.914 -0.002 0.000 2.999 8 V HA 0.130 4.250 4.120 0.000 0.000 0.307 8 V C 0.757 176.853 176.094 0.003 0.000 1.084 8 V CA -0.160 62.142 62.300 0.005 0.000 1.155 8 V CB 0.255 32.083 31.823 0.009 0.000 0.975 8 V HN 0.549 nan 8.190 nan 0.000 0.490 9 R N 2.480 122.985 120.500 0.009 0.000 2.410 9 R HA 0.202 4.542 4.340 0.000 0.000 0.288 9 R C 1.204 177.510 176.300 0.011 0.000 1.051 9 R CA -0.418 55.687 56.100 0.009 0.000 1.021 9 R CB 0.919 31.229 30.300 0.017 0.000 1.032 9 R HN 0.752 nan 8.270 nan 0.000 0.481 10 K N 1.513 121.918 120.400 0.009 0.000 2.076 10 K HA -0.135 4.185 4.320 0.000 0.000 0.204 10 K C -0.135 176.472 176.600 0.011 0.000 1.051 10 K CA 1.432 57.725 56.287 0.010 0.000 0.949 10 K CB 0.407 32.912 32.500 0.008 0.000 0.726 10 K HN 0.594 nan 8.250 nan 0.000 0.443 11 E N -0.920 119.288 120.200 0.013 0.000 2.892 11 E HA 0.283 4.633 4.350 0.000 0.000 0.160 11 E C -0.799 175.810 176.600 0.016 0.000 0.783 11 E CA -0.747 55.661 56.400 0.013 0.000 0.983 11 E CB 0.272 29.979 29.700 0.011 0.000 1.958 11 E HN 0.239 nan 8.360 nan 0.000 0.371 12 Q N -1.580 118.229 119.800 0.015 0.000 2.988 12 Q HA 0.536 4.876 4.340 0.000 0.000 0.332 12 Q C -0.280 175.726 176.000 0.010 0.000 0.800 12 Q CA -0.703 55.109 55.803 0.016 0.000 0.912 12 Q CB -0.354 28.394 28.738 0.018 0.000 1.405 12 Q HN 1.218 nan 8.270 nan 0.000 0.485 13 G N -0.015 108.788 108.800 0.004 0.000 2.758 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 13 G C 0.171 175.071 174.900 0.001 0.000 1.389 13 G CA 0.261 45.360 45.100 -0.002 0.000 0.845 13 G HN 0.921 nan 8.290 nan 0.000 0.572 14 K N 0.267 120.665 120.400 -0.003 0.000 2.001 14 K HA -0.169 4.151 4.320 0.000 0.000 0.223 14 K C 2.827 179.432 176.600 0.009 0.000 1.055 14 K CA 3.303 59.592 56.287 0.002 0.000 0.965 14 K CB -1.009 31.491 32.500 -0.000 0.000 0.730 14 K HN 1.211 nan 8.250 nan 0.000 0.449 15 G N 0.035 108.839 108.800 0.008 0.000 2.777 15 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 15 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 15 G C 1.534 176.442 174.900 0.014 0.000 1.295 15 G CA 1.967 47.073 45.100 0.011 0.000 0.800 15 G HN 0.599 nan 8.290 nan 0.000 0.637 16 A N 0.383 123.211 122.820 0.013 0.000 1.863 16 A HA -0.196 4.124 4.320 0.000 0.000 0.218 16 A C 2.716 180.312 177.584 0.019 0.000 1.233 16 A CA 3.424 55.469 52.037 0.014 0.000 0.655 16 A CB -1.268 17.740 19.000 0.013 0.000 0.839 16 A HN 0.535 nan 8.150 nan 0.000 0.454 17 S N -0.653 115.060 115.700 0.022 0.000 2.378 17 S HA -0.316 4.154 4.470 0.000 0.000 0.229 17 S C 2.031 176.653 174.600 0.036 0.000 1.052 17 S CA 2.031 60.250 58.200 0.031 0.000 1.084 17 S CB -0.492 62.727 63.200 0.033 0.000 0.950 17 S HN 0.575 nan 8.310 nan 0.000 0.440 18 R N 1.293 121.812 120.500 0.032 0.000 2.119 18 R HA -0.061 4.279 4.340 0.000 0.000 0.246 18 R C 2.424 178.743 176.300 0.031 0.000 1.146 18 R CA 1.535 57.656 56.100 0.034 0.000 0.962 18 R CB -0.284 30.033 30.300 0.029 0.000 0.863 18 R HN 0.399 nan 8.270 nan 0.000 0.442 19 R N -0.168 120.347 120.500 0.026 0.000 2.081 19 R HA -0.114 4.226 4.340 0.000 0.000 0.235 19 R C 2.276 178.591 176.300 0.025 0.000 1.131 19 R CA 1.777 57.891 56.100 0.022 0.000 0.960 19 R CB -0.555 29.756 30.300 0.018 0.000 0.856 19 R HN 0.274 nan 8.270 nan 0.000 0.436 20 L N 0.220 121.460 121.223 0.028 0.000 2.191 20 L HA -0.140 4.200 4.340 0.000 0.000 0.212 20 L C 2.418 179.315 176.870 0.045 0.000 1.103 20 L CA 1.261 56.120 54.840 0.031 0.000 0.769 20 L CB -0.501 41.574 42.059 0.026 0.000 0.908 20 L HN 0.127 nan 8.230 nan 0.000 0.438 21 R N 0.344 120.872 120.500 0.047 0.000 2.189 21 R HA -0.017 4.323 4.340 0.000 0.000 0.218 21 R C 2.421 178.731 176.300 0.017 0.000 1.074 21 R CA 0.999 57.126 56.100 0.044 0.000 0.991 21 R CB -0.292 30.033 30.300 0.043 0.000 0.883 21 R HN 0.372 nan 8.270 nan 0.000 0.457 22 A N 1.111 123.943 122.820 0.019 0.000 2.014 22 A HA 0.045 4.365 4.320 0.000 0.000 0.218 22 A C 1.736 179.331 177.584 0.019 0.000 1.163 22 A CA 1.325 53.369 52.037 0.011 0.000 0.652 22 A CB 0.008 19.016 19.000 0.013 0.000 0.808 22 A HN 0.282 nan 8.150 nan 0.000 0.449 23 A N 0.044 122.883 122.820 0.031 0.000 3.012 23 A HA 0.433 4.753 4.320 0.000 0.000 0.295 23 A C 0.392 178.016 177.584 0.067 0.000 1.338 23 A CA 0.031 52.092 52.037 0.040 0.000 0.981 23 A CB -1.165 17.855 19.000 0.033 0.000 1.091 23 A HN 0.610 nan 8.150 nan 0.000 0.602 24 N N -0.156 118.593 118.700 0.082 0.000 2.666 24 N HA -0.219 4.521 4.740 0.000 0.000 0.248 24 N C -0.005 175.640 175.510 0.224 0.000 1.118 24 N CA 1.590 54.737 53.050 0.162 0.000 0.722 24 N CB -1.313 37.285 38.487 0.186 0.000 1.050 24 N HN 0.662 nan 8.380 nan 0.000 0.550 25 K N 0.754 121.240 120.400 0.143 0.000 3.016 25 K HA 0.140 4.460 4.320 0.000 0.000 0.226 25 K C -0.330 176.303 176.600 0.055 0.000 1.245 25 K CA -0.717 55.619 56.287 0.082 0.000 1.174 25 K CB -0.132 32.384 32.500 0.026 0.000 1.572 25 K HN 0.374 nan 8.250 nan 0.000 0.462 26 F N 1.141 121.116 119.950 0.041 0.000 2.590 26 F HA 0.167 4.694 4.527 0.000 0.000 0.389 26 F C -1.971 173.868 175.800 0.065 0.000 1.049 26 F CA -2.084 55.937 58.000 0.036 0.000 1.199 26 F CB -0.212 38.803 39.000 0.025 0.000 1.058 26 F HN 0.163 nan 8.300 nan 0.000 0.556 27 P HA 0.508 nan 4.420 nan 0.000 0.275 27 P C -0.833 176.452 177.300 -0.024 0.000 1.270 27 P CA -0.085 62.986 63.100 -0.049 0.000 0.791 27 P CB 1.471 33.217 31.700 0.077 0.000 1.089 28 A N -0.898 121.926 122.820 0.005 0.000 2.410 28 A HA 0.658 4.978 4.320 0.000 0.000 0.300 28 A C -1.460 176.145 177.584 0.035 0.000 1.077 28 A CA -0.401 51.574 52.037 -0.104 0.000 0.610 28 A CB 0.122 18.998 19.000 -0.207 0.000 1.371 28 A HN 0.480 nan 8.150 nan 0.000 0.510 29 I N -2.492 118.077 120.570 -0.001 0.000 3.279 29 I HA 0.906 5.076 4.170 0.000 0.000 0.315 29 I C -0.788 175.363 176.117 0.056 0.000 1.187 29 I CA -1.058 60.308 61.300 0.111 0.000 0.953 29 I CB 1.620 39.776 38.000 0.259 0.000 1.279 29 I HN 0.637 nan 8.210 nan 0.000 0.465 30 I N 1.703 122.310 120.570 0.063 0.000 2.752 30 I HA 0.664 4.834 4.170 0.000 0.000 0.295 30 I C -1.618 174.501 176.117 0.003 0.000 1.219 30 I CA -0.532 60.733 61.300 -0.058 0.000 1.030 30 I CB 2.458 40.474 38.000 0.027 0.000 1.259 30 I HN 0.824 nan 8.210 nan 0.000 0.423 31 Y N 2.690 123.044 120.300 0.089 0.000 2.702 31 Y HA 0.866 5.416 4.550 0.000 0.000 0.336 31 Y C -0.591 175.339 175.900 0.049 0.000 1.203 31 Y CA -1.470 56.666 58.100 0.059 0.000 1.072 31 Y CB 1.098 39.591 38.460 0.055 0.000 1.327 31 Y HN 0.854 nan 8.280 nan 0.000 0.456 32 G N -0.121 108.855 108.800 0.293 0.000 2.307 32 G HA2 0.607 4.567 3.960 0.000 0.000 0.348 32 G HA3 0.607 4.567 3.960 0.000 0.000 0.348 32 G C -0.128 174.835 174.900 0.106 0.000 1.603 32 G CA 0.302 45.516 45.100 0.190 0.000 0.961 32 G HN 2.530 nan 8.290 nan 0.000 0.686 33 G N 1.092 109.941 108.800 0.080 0.000 2.564 33 G HA2 -0.146 3.814 3.960 0.000 0.000 0.273 33 G HA3 -0.146 3.814 3.960 0.000 0.000 0.273 33 G C 1.214 176.141 174.900 0.046 0.000 1.242 33 G CA 1.255 46.386 45.100 0.051 0.000 0.951 33 G HN 1.841 nan 8.290 nan 0.000 0.564 34 K N 0.761 121.182 120.400 0.034 0.000 2.288 34 K HA 0.150 4.470 4.320 0.000 0.000 0.201 34 K C 0.523 177.143 176.600 0.034 0.000 1.048 34 K CA 1.030 57.334 56.287 0.029 0.000 0.956 34 K CB 0.085 32.597 32.500 0.021 0.000 0.746 34 K HN 0.397 nan 8.250 nan 0.000 0.461 35 E N 2.135 122.360 120.200 0.041 0.000 2.220 35 E HA 0.139 4.489 4.350 0.000 0.000 0.272 35 E C 0.009 176.648 176.600 0.065 0.000 1.099 35 E CA 0.006 56.433 56.400 0.045 0.000 0.907 35 E CB 0.716 30.441 29.700 0.041 0.000 1.022 35 E HN 0.301 nan 8.360 nan 0.000 0.428 36 A N 5.829 128.683 122.820 0.056 0.000 2.455 36 A HA 0.214 4.534 4.320 0.000 0.000 0.244 36 A C -1.785 175.857 177.584 0.096 0.000 1.099 36 A CA -0.790 51.286 52.037 0.064 0.000 0.786 36 A CB -0.531 18.496 19.000 0.044 0.000 1.051 36 A HN 0.360 nan 8.150 nan 0.000 0.508 37 P HA 0.292 nan 4.420 nan 0.000 0.272 37 P C -0.883 176.490 177.300 0.122 0.000 1.243 37 P CA 0.093 63.292 63.100 0.165 0.000 0.803 37 P CB 0.236 32.019 31.700 0.138 0.000 0.974 38 L N -0.341 120.962 121.223 0.134 0.000 2.543 38 L HA 0.646 4.986 4.340 0.000 0.000 0.265 38 L C -1.400 175.526 176.870 0.094 0.000 0.945 38 L CA -0.900 53.994 54.840 0.090 0.000 0.869 38 L CB 1.314 43.413 42.059 0.068 0.000 1.294 38 L HN 0.369 nan 8.230 nan 0.000 0.405 39 A N 6.887 129.750 122.820 0.072 0.000 2.478 39 A HA 0.676 4.996 4.320 0.000 0.000 0.327 39 A C -0.134 177.477 177.584 0.044 0.000 1.431 39 A CA -0.508 51.570 52.037 0.068 0.000 1.014 39 A CB -0.548 18.485 19.000 0.057 0.000 1.143 39 A HN 0.699 nan 8.150 nan 0.000 0.532 40 I N -0.640 119.955 120.570 0.041 0.000 3.237 40 I HA 0.888 5.058 4.170 0.000 0.000 0.308 40 I C -0.368 175.733 176.117 -0.028 0.000 1.093 40 I CA -1.182 60.125 61.300 0.012 0.000 1.001 40 I CB 1.456 39.468 38.000 0.020 0.000 1.245 40 I HN 0.710 nan 8.210 nan 0.000 0.485 41 E N 2.014 122.174 120.200 -0.067 0.000 2.343 41 E HA 0.716 5.066 4.350 0.000 0.000 0.278 41 E C -1.561 174.922 176.600 -0.195 0.000 0.910 41 E CA -0.916 55.389 56.400 -0.158 0.000 0.757 41 E CB 2.455 32.093 29.700 -0.105 0.000 1.218 41 E HN 0.648 nan 8.360 nan 0.000 0.435 42 L N -0.138 120.844 121.223 -0.401 0.000 2.216 42 L HA 0.657 4.997 4.340 0.000 0.000 0.260 42 L C -0.332 176.421 176.870 -0.196 0.000 1.036 42 L CA -1.365 53.304 54.840 -0.284 0.000 0.914 42 L CB 0.957 42.863 42.059 -0.256 0.000 1.501 42 L HN 0.560 nan 8.230 nan 0.000 0.485 43 D N -1.165 119.270 120.400 0.059 0.000 2.193 43 D HA 0.132 4.772 4.640 0.000 0.000 0.244 43 D C 0.334 176.922 176.300 0.481 0.000 1.064 43 D CA -0.114 54.008 54.000 0.202 0.000 0.845 43 D CB 1.575 42.447 40.800 0.121 0.000 1.148 43 D HN 0.597 nan 8.370 nan 0.000 0.464 44 H N 3.357 122.681 119.070 0.424 0.000 2.253 44 H HA -0.112 4.444 4.556 0.000 0.000 0.299 44 H C 0.624 175.986 175.328 0.057 0.000 1.064 44 H CA 2.287 58.491 56.048 0.259 0.000 1.264 44 H CB 0.016 29.861 29.762 0.139 0.000 1.371 44 H HN 0.487 nan 8.280 nan 0.000 0.493 45 D N -0.501 119.873 120.400 -0.044 0.000 2.362 45 D HA -0.128 4.512 4.640 0.000 0.000 0.215 45 D C 1.608 177.836 176.300 -0.120 0.000 0.978 45 D CA 1.169 55.085 54.000 -0.139 0.000 0.921 45 D CB 0.117 40.902 40.800 -0.025 0.000 0.895 45 D HN 0.254 nan 8.370 nan 0.000 0.494 46 K N -0.735 119.638 120.400 -0.046 0.000 2.218 46 K HA 0.148 4.468 4.320 0.000 0.000 0.214 46 K C 1.943 178.504 176.600 -0.064 0.000 1.033 46 K CA 0.064 56.334 56.287 -0.028 0.000 0.949 46 K CB -0.608 31.914 32.500 0.036 0.000 0.993 46 K HN -0.127 nan 8.250 nan 0.000 0.464 47 V N 1.857 121.791 119.914 0.033 0.000 2.453 47 V HA -0.288 3.832 4.120 0.000 0.000 0.252 47 V C 2.286 178.205 176.094 -0.291 0.000 1.068 47 V CA 1.910 64.206 62.300 -0.008 0.000 1.070 47 V CB -0.541 31.516 31.823 0.389 0.000 0.664 47 V HN 0.340 nan 8.190 nan 0.000 0.461 48 M N 1.733 121.123 119.600 -0.350 0.000 2.073 48 M HA -0.190 4.290 4.480 0.000 0.000 0.258 48 M C 1.926 178.000 176.300 -0.377 0.000 1.070 48 M CA 1.882 56.908 55.300 -0.457 0.000 1.103 48 M CB -1.169 31.028 32.600 -0.672 0.000 1.321 48 M HN 0.404 nan 8.290 nan 0.000 0.405 49 N N -0.060 118.460 118.700 -0.299 0.000 2.192 49 N HA -0.190 4.550 4.740 0.000 0.000 0.188 49 N C 1.753 177.095 175.510 -0.279 0.000 1.013 49 N CA 2.003 54.916 53.050 -0.227 0.000 0.863 49 N CB -0.577 37.820 38.487 -0.151 0.000 0.990 49 N HN 0.548 nan 8.380 nan 0.000 0.430 50 M N 0.710 120.051 119.600 -0.431 0.000 2.132 50 M HA -0.188 4.292 4.480 0.000 0.000 0.263 50 M C 2.107 177.844 176.300 -0.939 0.000 1.065 50 M CA 1.361 56.275 55.300 -0.644 0.000 1.122 50 M CB -0.451 31.617 32.600 -0.887 0.000 1.365 50 M HN 0.121 nan 8.290 nan 0.000 0.411 51 Q N 0.984 120.152 119.800 -1.054 0.000 2.443 51 Q HA -0.087 4.253 4.340 0.000 0.000 0.213 51 Q C 1.555 177.460 176.000 -0.159 0.000 0.982 51 Q CA 1.764 57.185 55.803 -0.637 0.000 0.894 51 Q CB -0.551 28.060 28.738 -0.211 0.000 0.947 51 Q HN 0.444 nan 8.270 nan 0.000 0.480 52 A N 0.624 123.332 122.820 -0.187 0.000 1.898 52 A HA 0.003 4.323 4.320 0.000 0.000 0.214 52 A C 1.164 178.748 177.584 0.001 0.000 1.183 52 A CA 0.546 52.552 52.037 -0.052 0.000 0.622 52 A CB -0.133 18.826 19.000 -0.068 0.000 0.824 52 A HN 0.126 nan 8.150 nan 0.000 0.444 53 K N 1.319 121.704 120.400 -0.025 0.000 2.378 53 K HA 0.345 4.665 4.320 0.000 0.000 0.288 53 K C 1.205 177.855 176.600 0.083 0.000 1.057 53 K CA 0.458 56.784 56.287 0.065 0.000 0.971 53 K CB 0.757 33.351 32.500 0.156 0.000 0.975 53 K HN 0.246 nan 8.250 nan 0.000 0.475 54 A N 4.910 127.805 122.820 0.125 0.000 1.958 54 A HA -0.225 4.095 4.320 0.000 0.000 0.221 54 A C 1.704 179.371 177.584 0.139 0.000 1.178 54 A CA 1.903 54.037 52.037 0.161 0.000 0.642 54 A CB -0.282 18.797 19.000 0.133 0.000 0.816 54 A HN 0.811 nan 8.150 nan 0.000 0.453 55 E N -1.229 119.060 120.200 0.148 0.000 2.209 55 E HA -0.153 4.197 4.350 0.000 0.000 0.196 55 E C 1.459 177.974 176.600 -0.141 0.000 0.993 55 E CA 0.935 57.431 56.400 0.160 0.000 0.819 55 E CB -0.483 29.497 29.700 0.466 0.000 0.745 55 E HN 0.700 nan 8.360 nan 0.000 0.477 56 F N -0.598 119.001 119.950 -0.584 0.000 2.192 56 F HA -0.257 4.270 4.527 0.000 0.000 0.301 56 F C 1.258 176.686 175.800 -0.621 0.000 1.079 56 F CA 1.544 58.972 58.000 -0.953 0.000 1.303 56 F CB -0.099 38.333 39.000 -0.947 0.000 1.024 56 F HN 0.118 nan 8.300 nan 0.000 0.494 57 Y N -1.788 118.390 120.300 -0.204 0.000 2.524 57 Y HA 0.058 4.608 4.550 0.000 0.000 0.270 57 Y C 2.434 178.259 175.900 -0.124 0.000 1.094 57 Y CA 0.437 58.413 58.100 -0.205 0.000 1.276 57 Y CB -0.357 38.070 38.460 -0.055 0.000 1.130 57 Y HN -0.106 nan 8.280 nan 0.000 0.536 58 S N -0.144 115.602 115.700 0.076 0.000 2.311 58 S HA -0.111 4.359 4.470 0.000 0.000 0.209 58 S C 0.860 175.481 174.600 0.034 0.000 1.029 58 S CA 0.345 58.584 58.200 0.064 0.000 0.968 58 S CB -0.293 62.957 63.200 0.084 0.000 0.946 58 S HN 0.322 nan 8.310 nan 0.000 0.450 59 E N 1.642 121.877 120.200 0.057 0.000 2.392 59 E HA 0.182 4.532 4.350 0.000 0.000 0.256 59 E C -0.385 176.235 176.600 0.033 0.000 1.145 59 E CA -0.351 56.099 56.400 0.083 0.000 0.929 59 E CB 0.614 30.431 29.700 0.195 0.000 0.998 59 E HN 0.030 nan 8.360 nan 0.000 0.442 60 V N 2.330 122.272 119.914 0.046 0.000 3.376 60 V HA 0.113 4.233 4.120 0.000 0.000 0.303 60 V C 0.450 176.565 176.094 0.035 0.000 1.100 60 V CA 0.157 62.458 62.300 0.001 0.000 1.126 60 V CB 0.096 31.920 31.823 0.001 0.000 1.085 60 V HN 0.477 nan 8.190 nan 0.000 0.480 61 L N 0.943 122.132 121.223 -0.058 0.000 2.422 61 L HA 0.544 4.884 4.340 0.000 0.000 0.264 61 L C -0.154 176.668 176.870 -0.080 0.000 0.984 61 L CA -0.623 54.199 54.840 -0.030 0.000 0.819 61 L CB 2.273 44.207 42.059 -0.208 0.000 1.330 61 L HN 0.757 nan 8.230 nan 0.000 0.410 62 T N -0.227 114.328 114.554 0.001 0.000 2.891 62 T HA 0.615 4.965 4.350 0.000 0.000 0.315 62 T C -0.262 174.395 174.700 -0.071 0.000 1.054 62 T CA -0.474 61.600 62.100 -0.043 0.000 0.958 62 T CB -0.347 68.518 68.868 -0.004 0.000 1.008 62 T HN 0.216 nan 8.240 nan 0.000 0.521 63 I N 3.334 123.807 120.570 -0.161 0.000 2.474 63 I HA 0.326 4.496 4.170 0.000 0.000 0.287 63 I C 0.103 176.166 176.117 -0.089 0.000 1.048 63 I CA -0.654 60.550 61.300 -0.161 0.000 1.383 63 I CB 1.335 39.154 38.000 -0.301 0.000 1.412 63 I HN 0.408 nan 8.210 nan 0.000 0.531 64 V N 6.840 126.725 119.914 -0.049 0.000 2.350 64 V HA 0.671 4.791 4.120 0.000 0.000 0.285 64 V C -0.153 175.926 176.094 -0.025 0.000 1.014 64 V CA -0.615 61.666 62.300 -0.030 0.000 0.831 64 V CB 1.217 33.033 31.823 -0.013 0.000 1.000 64 V HN 0.607 nan 8.190 nan 0.000 0.433 65 V N 0.635 120.533 119.914 -0.026 0.000 3.114 65 V HA 0.737 4.857 4.120 0.000 0.000 0.308 65 V C 0.401 176.487 176.094 -0.013 0.000 1.168 65 V CA -0.222 62.068 62.300 -0.018 0.000 1.015 65 V CB 1.908 33.720 31.823 -0.019 0.000 1.050 65 V HN 0.694 nan 8.190 nan 0.000 0.433 66 D N 2.218 122.614 120.400 -0.007 0.000 4.241 66 D HA -0.243 4.397 4.640 0.000 0.000 0.223 66 D C 1.130 177.427 176.300 -0.005 0.000 1.238 66 D CA 3.624 57.621 54.000 -0.005 0.000 2.331 66 D CB -1.363 39.435 40.800 -0.004 0.000 1.209 66 D HN 1.887 nan 8.370 nan 0.000 0.407 67 G N -0.159 108.637 108.800 -0.007 0.000 4.452 67 G HA2 0.041 4.001 3.960 0.000 0.000 0.157 67 G HA3 0.041 4.001 3.960 0.000 0.000 0.157 67 G C 0.753 175.647 174.900 -0.009 0.000 0.823 67 G CA 0.848 45.944 45.100 -0.007 0.000 0.808 67 G HN 0.601 nan 8.290 nan 0.000 0.443 68 K N 0.539 120.932 120.400 -0.012 0.000 3.862 68 K HA 0.686 5.006 4.320 0.000 0.000 0.243 68 K C 0.038 176.626 176.600 -0.021 0.000 1.020 68 K CA 0.162 56.441 56.287 -0.015 0.000 1.799 68 K CB 0.045 32.537 32.500 -0.014 0.000 2.987 68 K HN 0.306 nan 8.250 nan 0.000 0.818 69 E N -0.342 119.842 120.200 -0.027 0.000 2.442 69 E HA 0.265 4.615 4.350 0.000 0.000 0.278 69 E C 0.404 176.975 176.600 -0.049 0.000 1.082 69 E CA -0.648 55.728 56.400 -0.040 0.000 0.861 69 E CB 0.634 30.312 29.700 -0.037 0.000 1.462 69 E HN 0.469 nan 8.360 nan 0.000 0.458 70 I N -2.948 117.579 120.570 -0.072 0.000 4.787 70 I HA 0.302 4.472 4.170 0.000 0.000 0.309 70 I C -0.483 175.575 176.117 -0.099 0.000 1.169 70 I CA -0.026 61.224 61.300 -0.082 0.000 1.360 70 I CB -0.900 37.040 38.000 -0.100 0.000 1.591 70 I HN 0.593 nan 8.210 nan 0.000 0.480 71 K N 3.054 123.375 120.400 -0.131 0.000 6.012 71 K HA -0.055 4.265 4.320 0.000 0.000 0.567 71 K C -0.334 176.178 176.600 -0.146 0.000 1.451 71 K CA 0.859 57.068 56.287 -0.130 0.000 1.465 71 K CB -0.885 31.572 32.500 -0.071 0.000 1.828 71 K HN 0.575 nan 8.250 nan 0.000 0.335 72 V N -1.500 118.276 119.914 -0.230 0.000 3.156 72 V HA 0.606 4.726 4.120 0.000 0.000 0.310 72 V C -0.224 175.771 176.094 -0.164 0.000 1.234 72 V CA -1.222 60.965 62.300 -0.189 0.000 1.065 72 V CB 2.115 33.805 31.823 -0.221 0.000 1.088 72 V HN 0.405 nan 8.190 nan 0.000 0.451 73 K N 1.046 121.408 120.400 -0.063 0.000 2.154 73 K HA 0.684 5.004 4.320 0.000 0.000 0.264 73 K C -0.078 176.581 176.600 0.098 0.000 1.008 73 K CA 0.110 56.386 56.287 -0.017 0.000 0.937 73 K CB 1.715 34.217 32.500 0.004 0.000 1.002 73 K HN 1.087 nan 8.250 nan 0.000 0.469 74 A N 3.691 126.534 122.820 0.038 0.000 2.527 74 A HA 0.068 4.388 4.320 0.000 0.000 0.313 74 A C 0.691 178.292 177.584 0.028 0.000 1.410 74 A CA -0.348 51.726 52.037 0.062 0.000 1.060 74 A CB 0.235 19.072 19.000 -0.272 0.000 1.137 74 A HN 0.609 nan 8.150 nan 0.000 0.542 75 Q N 0.851 120.642 119.800 -0.015 0.000 1.893 75 Q HA -0.014 4.326 4.340 0.000 0.000 0.752 75 Q C 0.165 176.138 176.000 -0.045 0.000 0.969 75 Q CA 0.544 56.331 55.803 -0.026 0.000 0.742 75 Q CB -0.081 28.639 28.738 -0.030 0.000 3.246 75 Q HN 0.874 nan 8.270 nan 0.000 0.230 76 D N -0.323 120.048 120.400 -0.047 0.000 2.329 76 D HA 0.300 4.940 4.640 0.000 0.000 0.246 76 D C -1.220 175.044 176.300 -0.059 0.000 1.111 76 D CA -0.321 53.651 54.000 -0.047 0.000 0.941 76 D CB 1.057 41.857 40.800 -0.000 0.000 1.169 76 D HN 0.098 nan 8.370 nan 0.000 0.441 77 V N 2.484 122.374 119.914 -0.040 0.000 2.638 77 V HA 0.379 4.499 4.120 0.000 0.000 0.306 77 V C -1.468 174.639 176.094 0.021 0.000 1.052 77 V CA -0.545 61.760 62.300 0.007 0.000 0.885 77 V CB 1.683 33.561 31.823 0.092 0.000 0.999 77 V HN 0.593 nan 8.190 nan 0.000 0.424 78 Q N 6.789 126.624 119.800 0.060 0.000 2.466 78 Q HA 0.427 4.767 4.340 0.000 0.000 0.242 78 Q C -0.163 175.872 176.000 0.058 0.000 1.046 78 Q CA -0.487 55.360 55.803 0.073 0.000 0.841 78 Q CB 1.263 30.082 28.738 0.135 0.000 1.193 78 Q HN 0.837 nan 8.270 nan 0.000 0.508 79 R N 0.216 120.738 120.500 0.037 0.000 2.546 79 R HA 0.366 4.706 4.340 0.000 0.000 0.266 79 R C -0.305 176.029 176.300 0.057 0.000 1.086 79 R CA -0.799 55.327 56.100 0.044 0.000 1.160 79 R CB 0.661 30.984 30.300 0.038 0.000 1.138 79 R HN 0.443 nan 8.270 nan 0.000 0.567 80 H N 0.599 119.662 119.070 -0.013 0.000 2.790 80 H HA 0.089 4.645 4.556 0.000 0.000 0.358 80 H C -1.598 173.760 175.328 0.051 0.000 1.103 80 H CA -1.028 55.018 56.048 -0.002 0.000 1.426 80 H CB 1.216 30.934 29.762 -0.074 0.000 1.424 80 H HN 0.438 nan 8.280 nan 0.000 0.599 81 P HA -0.156 nan 4.420 nan 0.000 0.217 81 P C -0.307 177.190 177.300 0.329 0.000 1.148 81 P CA 1.940 65.090 63.100 0.082 0.000 0.828 81 P CB 0.085 31.792 31.700 0.011 0.000 0.783 82 Y N -5.704 114.726 120.300 0.216 0.000 2.580 82 Y HA 0.425 4.975 4.550 0.000 0.000 0.290 82 Y C 0.220 176.207 175.900 0.145 0.000 0.981 82 Y CA -0.786 57.408 58.100 0.157 0.000 1.120 82 Y CB 0.123 38.648 38.460 0.109 0.000 1.415 82 Y HN -0.391 nan 8.280 nan 0.000 0.588 83 K N 3.725 123.929 120.400 -0.327 0.000 2.258 83 K HA 0.329 4.649 4.320 0.000 0.000 0.284 83 K C -2.677 173.786 176.600 -0.227 0.000 1.051 83 K CA -2.125 53.834 56.287 -0.547 0.000 0.923 83 K CB 0.941 32.786 32.500 -1.092 0.000 1.046 83 K HN -0.098 nan 8.250 nan 0.000 0.474 84 P HA -0.100 nan 4.420 nan 0.000 0.248 84 P C -1.493 175.795 177.300 -0.021 0.000 1.550 84 P CA 0.591 63.653 63.100 -0.063 0.000 1.252 84 P CB -0.270 31.394 31.700 -0.059 0.000 1.869 85 K N 0.365 120.769 120.400 0.007 0.000 2.660 85 K HA 0.394 4.714 4.320 0.000 0.000 0.285 85 K C -1.205 175.417 176.600 0.036 0.000 0.997 85 K CA -1.027 55.325 56.287 0.108 0.000 0.861 85 K CB 0.655 33.119 32.500 -0.059 0.000 1.469 85 K HN -0.084 nan 8.250 nan 0.000 0.395 86 L N 0.492 121.737 121.223 0.035 0.000 2.569 86 L HA 0.398 4.738 4.340 0.000 0.000 0.247 86 L C 0.748 177.539 176.870 -0.132 0.000 1.135 86 L CA -0.504 54.271 54.840 -0.108 0.000 0.812 86 L CB 0.712 42.596 42.059 -0.292 0.000 1.431 86 L HN 0.846 nan 8.230 nan 0.000 0.499 87 Q N -1.851 117.958 119.800 0.016 0.000 2.303 87 Q HA 0.155 4.495 4.340 0.000 0.000 0.175 87 Q C -0.686 175.525 176.000 0.352 0.000 0.643 87 Q CA -0.268 55.631 55.803 0.160 0.000 0.871 87 Q CB 1.000 29.818 28.738 0.133 0.000 1.206 87 Q HN 0.606 nan 8.270 nan 0.000 0.424 88 H N 0.214 119.394 119.070 0.183 0.000 2.806 88 H HA 0.635 5.191 4.556 0.000 0.000 0.367 88 H C -1.638 173.769 175.328 0.130 0.000 1.136 88 H CA -1.061 55.094 56.048 0.177 0.000 1.178 88 H CB 1.286 31.104 29.762 0.094 0.000 1.718 88 H HN 0.226 nan 8.280 nan 0.000 0.540 89 I N 0.563 120.795 120.570 -0.564 0.000 2.865 89 I HA 0.555 4.725 4.170 0.000 0.000 0.302 89 I C -1.134 174.554 176.117 -0.714 0.000 1.140 89 I CA -0.828 60.192 61.300 -0.467 0.000 1.021 89 I CB 2.326 40.198 38.000 -0.212 0.000 1.233 89 I HN 0.451 nan 8.210 nan 0.000 0.427 90 D N 2.700 122.785 120.400 -0.525 0.000 2.385 90 D HA 0.723 5.363 4.640 0.000 0.000 0.254 90 D C -1.268 174.632 176.300 -0.668 0.000 1.053 90 D CA 0.064 53.806 54.000 -0.431 0.000 0.992 90 D CB 1.318 42.053 40.800 -0.109 0.000 1.145 90 D HN 0.519 nan 8.370 nan 0.000 0.523 91 F N -0.551 119.182 119.950 -0.361 0.000 2.635 91 F HA 0.337 4.864 4.527 0.000 0.000 0.314 91 F C -1.046 174.443 175.800 -0.518 0.000 1.119 91 F CA -1.114 56.680 58.000 -0.344 0.000 1.000 91 F CB 1.811 40.660 39.000 -0.252 0.000 1.278 91 F HN -0.065 nan 8.300 nan 0.000 0.446 92 V N 3.794 123.667 119.914 -0.069 0.000 2.334 92 V HA 0.356 4.476 4.120 0.000 0.000 0.281 92 V C 0.204 176.269 176.094 -0.048 0.000 1.016 92 V CA -0.856 61.387 62.300 -0.095 0.000 0.832 92 V CB 1.294 33.123 31.823 0.010 0.000 0.999 92 V HN 0.632 nan 8.190 nan 0.000 0.439 93 R N 3.219 123.694 120.500 -0.041 0.000 2.549 93 R HA 0.270 4.610 4.340 0.000 0.000 0.336 93 R C 0.257 176.549 176.300 -0.013 0.000 0.891 93 R CA 0.439 56.521 56.100 -0.029 0.000 1.102 93 R CB 0.291 30.593 30.300 0.004 0.000 0.899 93 R HN 0.859 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.801 122.820 -0.032 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 94 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486