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 1vsa_1_R DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.721 174.700 0.035 0.000 1.109 3 T CA 0.000 62.118 62.100 0.030 0.000 1.349 3 T CB 0.000 68.890 68.868 0.037 0.000 0.612 4 A N -0.127 122.729 122.820 0.061 0.000 2.677 4 A HA 0.901 5.221 4.320 -0.000 0.000 0.197 4 A C 0.230 177.932 177.584 0.197 0.000 1.471 4 A CA 0.317 52.404 52.037 0.082 0.000 1.527 4 A CB -0.379 18.652 19.000 0.052 0.000 1.695 4 A HN 1.673 nan 8.150 nan 0.000 0.557 5 Y N -0.421 119.865 120.300 -0.024 0.000 2.907 5 Y HA 0.010 4.560 4.550 -0.000 0.000 0.343 5 Y C -0.664 175.217 175.900 -0.031 0.000 0.889 5 Y CA 0.258 58.347 58.100 -0.019 0.000 0.869 5 Y CB -0.001 38.452 38.460 -0.012 0.000 1.354 5 Y HN 0.543 nan 8.280 nan 0.000 0.522 6 D N 2.319 122.720 120.400 0.001 0.000 2.669 6 D HA 0.129 4.769 4.640 -0.000 0.000 0.229 6 D C 0.649 176.839 176.300 -0.183 0.000 1.092 6 D CA 0.972 54.919 54.000 -0.088 0.000 1.175 6 D CB 0.153 40.927 40.800 -0.043 0.000 1.133 6 D HN 0.219 nan 8.370 nan 0.000 0.471 7 V N 0.023 119.801 119.914 -0.226 0.000 3.487 7 V HA 0.079 4.199 4.120 -0.000 0.000 0.263 7 V C 0.244 176.265 176.094 -0.121 0.000 1.722 7 V CA -0.259 61.890 62.300 -0.252 0.000 1.066 7 V CB -0.004 31.690 31.823 -0.215 0.000 0.905 7 V HN 0.169 nan 8.190 nan 0.000 0.387 8 I N -0.031 120.428 120.570 -0.186 0.000 2.607 8 I HA 0.505 4.675 4.170 -0.000 0.000 0.305 8 I C 0.522 176.604 176.117 -0.058 0.000 0.995 8 I CA 0.162 61.394 61.300 -0.114 0.000 1.148 8 I CB 1.707 39.589 38.000 -0.197 0.000 1.323 8 I HN -0.091 nan 8.210 nan 0.000 0.461 9 L N 2.125 123.372 121.223 0.039 0.000 3.534 9 L HA 0.832 5.172 4.340 -0.000 0.000 0.174 9 L C -0.010 176.915 176.870 0.092 0.000 1.215 9 L CA -0.221 54.659 54.840 0.067 0.000 0.857 9 L CB 0.180 42.309 42.059 0.116 0.000 1.502 9 L HN 0.701 nan 8.230 nan 0.000 0.614 10 A N -0.911 121.999 122.820 0.149 0.000 2.581 10 A HA 0.580 4.900 4.320 -0.000 0.000 0.294 10 A C -2.777 174.863 177.584 0.093 0.000 1.035 10 A CA -0.797 51.319 52.037 0.131 0.000 0.684 10 A CB 0.317 19.334 19.000 0.029 0.000 1.282 10 A HN -0.028 nan 8.150 nan 0.000 0.417 11 P HA -0.023 nan 4.420 nan 0.000 0.278 11 P C 0.931 177.865 177.300 -0.610 0.000 1.271 11 P CA 0.515 63.639 63.100 0.040 0.000 0.860 11 P CB 0.432 32.181 31.700 0.081 0.000 0.864 12 V N 0.553 120.264 119.914 -0.339 0.000 2.801 12 V HA 0.139 4.259 4.120 -0.000 0.000 0.145 12 V C 1.522 177.433 176.094 -0.306 0.000 1.059 12 V CA 1.558 63.855 62.300 -0.006 0.000 1.425 12 V CB -0.447 31.492 31.823 0.192 0.000 0.956 12 V HN 0.647 nan 8.190 nan 0.000 0.425 13 L N -2.877 118.234 121.223 -0.188 0.000 1.268 13 L HA 0.297 4.637 4.340 -0.000 0.000 0.077 13 L C 0.962 177.698 176.870 -0.223 0.000 1.481 13 L CA 0.393 55.091 54.840 -0.236 0.000 1.138 13 L CB -0.155 41.857 42.059 -0.078 0.000 2.323 13 L HN 0.462 nan 8.230 nan 0.000 0.449 14 S N 1.150 116.815 115.700 -0.059 0.000 2.536 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.294 14 S C 1.131 175.722 174.600 -0.016 0.000 1.289 14 S CA 1.090 59.290 58.200 -0.001 0.000 1.035 14 S CB 0.506 63.710 63.200 0.007 0.000 0.783 14 S HN 0.545 nan 8.310 nan 0.000 0.497 15 E N 2.117 122.411 120.200 0.157 0.000 2.331 15 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 15 E C 1.658 178.298 176.600 0.066 0.000 1.008 15 E CA 1.546 58.116 56.400 0.283 0.000 0.843 15 E CB -0.012 29.792 29.700 0.173 0.000 0.761 15 E HN 0.686 nan 8.360 nan 0.000 0.507 16 K N 0.196 120.580 120.400 -0.027 0.000 2.001 16 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 16 K C 2.235 178.746 176.600 -0.147 0.000 1.050 16 K CA 1.513 57.759 56.287 -0.068 0.000 0.934 16 K CB -0.388 32.073 32.500 -0.064 0.000 0.718 16 K HN 0.108 nan 8.250 nan 0.000 0.443 17 A N 1.198 123.868 122.820 -0.249 0.000 1.917 17 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 17 A C 1.350 178.619 177.584 -0.525 0.000 1.182 17 A CA 1.424 53.238 52.037 -0.371 0.000 0.633 17 A CB -1.008 17.619 19.000 -0.622 0.000 0.819 17 A HN 0.386 nan 8.150 nan 0.000 0.448 18 Y N -0.446 119.675 120.300 -0.298 0.000 2.570 18 Y HA 0.280 4.830 4.550 -0.000 0.000 0.358 18 Y C 1.621 177.305 175.900 -0.359 0.000 1.185 18 Y CA 0.139 58.054 58.100 -0.308 0.000 1.299 18 Y CB -0.745 37.646 38.460 -0.115 0.000 1.219 18 Y HN 0.386 nan 8.280 nan 0.000 0.482 19 A N -1.703 120.873 122.820 -0.405 0.000 1.857 19 A HA 0.303 4.623 4.320 -0.000 0.000 0.198 19 A C 2.352 179.715 177.584 -0.368 0.000 1.775 19 A CA 0.451 52.318 52.037 -0.284 0.000 1.281 19 A CB -0.782 18.154 19.000 -0.105 0.000 1.355 19 A HN 0.389 nan 8.150 nan 0.000 0.417 20 G N 0.773 109.362 108.800 -0.351 0.000 2.745 20 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.225 20 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.225 20 G C 1.397 176.264 174.900 -0.055 0.000 1.108 20 G CA 1.681 46.669 45.100 -0.188 0.000 0.749 20 G HN 0.541 nan 8.290 nan 0.000 0.625 21 F N 1.640 121.687 119.950 0.161 0.000 2.024 21 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 21 F C 3.238 179.081 175.800 0.071 0.000 1.137 21 F CA 0.848 58.921 58.000 0.122 0.000 1.200 21 F CB -0.980 38.106 39.000 0.143 0.000 0.954 21 F HN 0.294 nan 8.300 nan 0.000 0.497 22 A N -0.619 122.349 122.820 0.248 0.000 1.883 22 A HA -0.364 3.956 4.320 -0.000 0.000 0.222 22 A C 1.878 179.518 177.584 0.093 0.000 1.339 22 A CA 3.244 55.365 52.037 0.141 0.000 0.692 22 A CB -0.873 18.182 19.000 0.091 0.000 0.845 22 A HN 0.589 nan 8.150 nan 0.000 0.467 23 E N -3.927 116.308 120.200 0.059 0.000 3.383 23 E HA 0.238 4.588 4.350 -0.000 0.000 0.256 23 E C 0.842 177.451 176.600 0.014 0.000 1.197 23 E CA 0.513 56.935 56.400 0.036 0.000 1.851 23 E CB -0.102 29.614 29.700 0.026 0.000 2.128 23 E HN 0.513 nan 8.360 nan 0.000 0.951 24 G N 2.215 111.015 108.800 -0.001 0.000 2.393 24 G HA2 0.379 4.339 3.960 -0.000 0.000 0.311 24 G HA3 0.379 4.339 3.960 -0.000 0.000 0.311 24 G C -0.094 174.777 174.900 -0.048 0.000 1.067 24 G CA -0.298 44.789 45.100 -0.020 0.000 1.000 24 G HN -0.027 nan 8.290 nan 0.000 0.422 25 K N 1.711 122.070 120.400 -0.067 0.000 2.168 25 K HA 0.096 4.416 4.320 -0.000 0.000 0.244 25 K C 0.653 177.155 176.600 -0.162 0.000 1.065 25 K CA 0.064 56.256 56.287 -0.158 0.000 0.808 25 K CB -0.030 32.355 32.500 -0.192 0.000 1.080 25 K HN 0.531 nan 8.250 nan 0.000 0.526 26 Y N -2.025 118.152 120.300 -0.205 0.000 2.561 26 Y HA 0.387 4.937 4.550 -0.000 0.000 0.422 26 Y C 0.892 176.426 175.900 -0.610 0.000 1.402 26 Y CA -0.773 57.064 58.100 -0.439 0.000 1.876 26 Y CB -0.714 37.400 38.460 -0.577 0.000 1.768 26 Y HN 0.372 nan 8.280 nan 0.000 0.631 27 T N -0.509 113.664 114.554 -0.635 0.000 2.905 27 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 27 T C -1.364 172.635 174.700 -1.169 0.000 1.031 27 T CA -0.625 61.097 62.100 -0.631 0.000 1.002 27 T CB 1.058 69.836 68.868 -0.150 0.000 1.200 27 T HN 0.427 nan 8.240 nan 0.000 0.560 28 F N -1.318 118.776 119.950 0.239 0.000 2.745 28 F HA 0.664 5.191 4.527 -0.000 0.000 0.316 28 F C -1.882 174.274 175.800 0.593 0.000 1.155 28 F CA -1.362 56.822 58.000 0.307 0.000 0.937 28 F CB 1.347 40.440 39.000 0.155 0.000 1.361 28 F HN 0.432 nan 8.300 nan 0.000 0.472 29 W N 1.073 122.493 121.300 0.200 0.000 2.785 29 W HA 0.847 5.507 4.660 -0.000 0.000 0.333 29 W C -1.148 175.418 176.519 0.078 0.000 1.062 29 W CA -1.370 56.031 57.345 0.093 0.000 1.233 29 W CB 1.365 30.856 29.460 0.052 0.000 1.413 29 W HN 0.361 nan 8.180 nan 0.000 0.489 30 V N 0.447 120.501 119.914 0.233 0.000 3.226 30 V HA 0.200 4.320 4.120 -0.000 0.000 0.304 30 V C -0.570 175.591 176.094 0.111 0.000 1.336 30 V CA -1.419 60.972 62.300 0.152 0.000 1.066 30 V CB 1.704 33.591 31.823 0.108 0.000 1.087 30 V HN 0.514 nan 8.190 nan 0.000 0.451 31 H N 4.092 123.164 119.070 0.003 0.000 3.181 31 H HA -0.037 4.519 4.556 -0.000 0.000 0.316 31 H C -1.554 173.747 175.328 -0.045 0.000 0.995 31 H CA 0.552 56.589 56.048 -0.018 0.000 1.332 31 H CB 0.821 30.570 29.762 -0.021 0.000 1.245 31 H HN 0.358 nan 8.280 nan 0.000 0.592 32 P HA -0.141 nan 4.420 nan 0.000 0.208 32 P C 0.241 177.400 177.300 -0.235 0.000 1.200 32 P CA 1.317 64.232 63.100 -0.308 0.000 0.924 32 P CB 0.411 31.913 31.700 -0.330 0.000 0.774 33 K N -0.890 119.355 120.400 -0.257 0.000 2.863 33 K HA 0.347 4.667 4.320 -0.000 0.000 0.304 33 K C 1.097 177.744 176.600 0.077 0.000 1.015 33 K CA 0.271 56.517 56.287 -0.067 0.000 1.093 33 K CB -1.029 31.446 32.500 -0.042 0.000 1.345 33 K HN 0.275 nan 8.250 nan 0.000 0.500 34 A N 0.025 122.906 122.820 0.101 0.000 2.826 34 A HA -0.163 4.157 4.320 -0.000 0.000 0.274 34 A C 0.329 177.960 177.584 0.078 0.000 1.443 34 A CA 1.367 53.472 52.037 0.113 0.000 0.833 34 A CB -2.607 16.497 19.000 0.173 0.000 1.023 34 A HN 0.507 nan 8.150 nan 0.000 0.600 35 T N 1.545 116.132 114.554 0.055 0.000 3.415 35 T HA 0.050 4.400 4.350 -0.000 0.000 0.205 35 T C 0.678 175.400 174.700 0.036 0.000 0.860 35 T CA 0.979 63.103 62.100 0.040 0.000 3.029 35 T CB -0.784 68.106 68.868 0.037 0.000 1.004 35 T HN 0.588 nan 8.240 nan 0.000 0.456 36 K N 1.833 122.256 120.400 0.038 0.000 2.024 36 K HA -0.034 4.286 4.320 -0.000 0.000 0.210 36 K C 1.846 178.461 176.600 0.025 0.000 1.181 36 K CA -0.084 56.222 56.287 0.031 0.000 1.234 36 K CB -0.318 32.202 32.500 0.034 0.000 1.179 36 K HN 0.414 nan 8.250 nan 0.000 0.230 37 T N 1.342 115.910 114.554 0.023 0.000 3.083 37 T HA -0.234 4.116 4.350 -0.000 0.000 0.250 37 T C 0.602 175.310 174.700 0.014 0.000 1.037 37 T CA 1.820 63.931 62.100 0.018 0.000 1.182 37 T CB -0.250 68.627 68.868 0.016 0.000 0.782 37 T HN 0.620 nan 8.240 nan 0.000 0.533 38 E N 1.431 121.640 120.200 0.016 0.000 2.155 38 E HA 0.391 4.741 4.350 -0.000 0.000 0.264 38 E C -0.343 176.271 176.600 0.023 0.000 0.886 38 E CA -1.110 55.299 56.400 0.015 0.000 0.752 38 E CB 1.057 30.765 29.700 0.014 0.000 1.133 38 E HN 0.527 nan 8.360 nan 0.000 0.414 39 I N -0.032 120.550 120.570 0.020 0.000 3.424 39 I HA 0.288 4.458 4.170 -0.000 0.000 0.339 39 I C 0.926 177.070 176.117 0.045 0.000 1.549 39 I CA -0.815 60.508 61.300 0.037 0.000 1.049 39 I CB 0.581 38.597 38.000 0.027 0.000 1.439 39 I HN 0.230 nan 8.210 nan 0.000 0.500 40 K N 1.271 121.692 120.400 0.034 0.000 2.293 40 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 40 K C 0.222 176.865 176.600 0.071 0.000 1.045 40 K CA 1.433 57.740 56.287 0.034 0.000 0.933 40 K CB -0.488 32.024 32.500 0.021 0.000 0.736 40 K HN 0.622 nan 8.250 nan 0.000 0.463 41 N N -0.063 118.699 118.700 0.103 0.000 3.245 41 N HA 0.169 4.909 4.740 -0.000 0.000 0.296 41 N C -0.035 175.705 175.510 0.383 0.000 1.254 41 N CA -0.092 53.064 53.050 0.177 0.000 1.190 41 N CB 0.813 39.400 38.487 0.167 0.000 1.460 41 N HN 0.168 nan 8.380 nan 0.000 0.538 42 A N -0.484 122.534 122.820 0.330 0.000 2.127 42 A HA -0.089 4.231 4.320 -0.000 0.000 0.175 42 A C 1.103 178.897 177.584 0.351 0.000 2.115 42 A CA -0.139 52.112 52.037 0.357 0.000 1.590 42 A CB -0.530 18.564 19.000 0.156 0.000 1.457 42 A HN 0.253 nan 8.150 nan 0.000 0.310 43 V N 0.185 120.202 119.914 0.171 0.000 2.725 43 V HA 0.144 4.264 4.120 -0.000 0.000 0.247 43 V C 1.568 177.771 176.094 0.183 0.000 1.058 43 V CA 2.955 65.300 62.300 0.075 0.000 1.080 43 V CB 0.389 32.160 31.823 -0.088 0.000 0.713 43 V HN 0.565 nan 8.190 nan 0.000 0.465 44 E N -0.027 120.255 120.200 0.137 0.000 2.290 44 E HA 0.018 4.368 4.350 -0.000 0.000 0.199 44 E C 1.855 178.497 176.600 0.070 0.000 0.912 44 E CA 0.905 57.359 56.400 0.091 0.000 0.924 44 E CB 0.348 30.073 29.700 0.042 0.000 0.901 44 E HN 0.732 nan 8.360 nan 0.000 0.487 45 T N -1.863 112.730 114.554 0.064 0.000 3.194 45 T HA 0.321 4.671 4.350 -0.000 0.000 0.251 45 T C 1.069 175.766 174.700 -0.005 0.000 1.132 45 T CA 0.515 62.587 62.100 -0.047 0.000 1.028 45 T CB 0.596 69.334 68.868 -0.217 0.000 0.976 45 T HN 0.104 nan 8.240 nan 0.000 0.535 46 A N -0.195 122.684 122.820 0.099 0.000 1.780 46 A HA 0.580 4.900 4.320 -0.000 0.000 0.208 46 A C 1.174 178.603 177.584 -0.258 0.000 1.761 46 A CA -0.215 51.796 52.037 -0.042 0.000 1.183 46 A CB -0.109 18.909 19.000 0.029 0.000 1.162 46 A HN 0.357 nan 8.150 nan 0.000 0.472 47 F N -0.559 119.393 119.950 0.003 0.000 2.453 47 F HA 0.348 4.875 4.527 0.000 0.000 0.284 47 F C 1.505 177.297 175.800 -0.013 0.000 1.065 47 F CA 0.978 58.971 58.000 -0.011 0.000 1.411 47 F CB 0.174 39.150 39.000 -0.041 0.000 1.131 47 F HN 0.146 nan 8.300 nan 0.000 0.582 48 K N -1.107 119.408 120.400 0.192 0.000 3.154 48 K HA -0.149 4.171 4.320 -0.000 0.000 0.381 48 K C 0.202 176.844 176.600 0.070 0.000 0.570 48 K CA 0.930 57.272 56.287 0.091 0.000 1.679 48 K CB -1.830 30.701 32.500 0.051 0.000 1.050 48 K HN 0.114 nan 8.250 nan 0.000 0.446 49 V N 1.435 121.399 119.914 0.083 0.000 2.963 49 V HA 0.290 4.410 4.120 -0.000 0.000 0.306 49 V C 0.419 176.517 176.094 0.005 0.000 1.077 49 V CA -0.409 61.915 62.300 0.040 0.000 1.124 49 V CB 1.083 32.931 31.823 0.041 0.000 0.987 49 V HN 0.178 nan 8.190 nan 0.000 0.487 50 K N 2.312 122.707 120.400 -0.009 0.000 2.118 50 K HA 0.601 4.921 4.320 -0.000 0.000 0.264 50 K C -0.085 176.486 176.600 -0.049 0.000 1.000 50 K CA -0.050 56.221 56.287 -0.027 0.000 0.929 50 K CB 1.459 33.950 32.500 -0.015 0.000 1.021 50 K HN 0.788 nan 8.250 nan 0.000 0.463 51 V N 0.300 120.175 119.914 -0.066 0.000 6.154 51 V HA 0.628 4.748 4.120 -0.000 0.000 0.274 51 V C 0.304 176.369 176.094 -0.048 0.000 1.592 51 V CA 0.215 62.468 62.300 -0.078 0.000 0.638 51 V CB 0.464 32.213 31.823 -0.124 0.000 1.458 51 V HN 0.555 nan 8.190 nan 0.000 0.391 52 V N -1.632 118.255 119.914 -0.046 0.000 6.346 52 V HA 0.351 4.471 4.120 -0.000 0.000 0.067 52 V C -0.230 175.850 176.094 -0.023 0.000 0.851 52 V CA 0.303 62.586 62.300 -0.028 0.000 1.015 52 V CB 0.453 32.264 31.823 -0.020 0.000 1.784 52 V HN 0.874 nan 8.190 nan 0.000 0.615 53 K N 0.037 120.427 120.400 -0.017 0.000 2.166 53 K HA 0.811 5.131 4.320 -0.000 0.000 0.245 53 K C -1.736 174.862 176.600 -0.003 0.000 0.967 53 K CA -0.326 55.956 56.287 -0.009 0.000 0.863 53 K CB 2.294 34.791 32.500 -0.005 0.000 1.107 53 K HN 0.256 nan 8.250 nan 0.000 0.436 54 V N 1.829 121.745 119.914 0.003 0.000 3.265 54 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 54 V C -1.219 174.882 176.094 0.010 0.000 1.684 54 V CA -0.708 61.599 62.300 0.012 0.000 1.032 54 V CB 2.364 34.200 31.823 0.021 0.000 1.250 54 V HN 1.037 nan 8.190 nan 0.000 0.468 55 N N 0.726 119.434 118.700 0.013 0.000 2.690 55 N HA 0.506 5.246 4.740 -0.000 0.000 0.187 55 N C -0.595 174.926 175.510 0.019 0.000 1.295 55 N CA 0.955 54.013 53.050 0.013 0.000 1.100 55 N CB 1.142 39.635 38.487 0.010 0.000 1.336 55 N HN 0.931 nan 8.380 nan 0.000 0.458 56 T N -0.660 113.907 114.554 0.020 0.000 3.559 56 T HA 0.296 4.646 4.350 -0.000 0.000 0.391 56 T C -0.374 174.347 174.700 0.035 0.000 1.522 56 T CA -0.663 61.456 62.100 0.032 0.000 1.159 56 T CB 0.934 69.849 68.868 0.079 0.000 1.384 56 T HN 0.136 nan 8.240 nan 0.000 0.475 57 L N 1.739 122.948 121.223 -0.025 0.000 2.788 57 L HA 0.751 5.091 4.340 -0.000 0.000 0.151 57 L C -0.230 176.661 176.870 0.035 0.000 1.548 57 L CA 0.227 55.033 54.840 -0.057 0.000 2.184 57 L CB 0.077 42.038 42.059 -0.164 0.000 2.730 57 L HN 1.003 nan 8.230 nan 0.000 0.588 58 H N -0.989 118.022 119.070 -0.098 0.000 6.339 58 H HA 0.310 4.866 4.556 -0.000 0.000 0.895 58 H C -1.431 173.843 175.328 -0.090 0.000 1.981 58 H CA 0.476 56.470 56.048 -0.090 0.000 1.392 58 H CB -1.060 28.662 29.762 -0.067 0.000 4.728 58 H HN 0.558 nan 8.280 nan 0.000 0.697 59 V N -0.024 119.879 119.914 -0.018 0.000 3.251 59 V HA 0.860 4.980 4.120 -0.000 0.000 0.302 59 V C -0.344 175.712 176.094 -0.063 0.000 1.763 59 V CA -0.857 61.423 62.300 -0.034 0.000 0.977 59 V CB 1.932 33.728 31.823 -0.045 0.000 1.055 59 V HN 0.799 nan 8.190 nan 0.000 0.486 60 R N -1.609 118.857 120.500 -0.058 0.000 4.373 60 R HA 0.447 4.787 4.340 -0.000 0.000 0.183 60 R C -0.038 176.235 176.300 -0.046 0.000 0.668 60 R CA 1.156 57.220 56.100 -0.060 0.000 0.674 60 R CB -1.676 28.575 30.300 -0.081 0.000 1.360 60 R HN 2.462 nan 8.270 nan 0.000 0.390 61 G N -0.414 108.361 108.800 -0.042 0.000 3.453 61 G HA2 0.555 4.515 3.960 -0.000 0.000 0.165 61 G HA3 0.555 4.515 3.960 -0.000 0.000 0.165 61 G C -1.230 173.657 174.900 -0.022 0.000 1.220 61 G CA 0.528 45.610 45.100 -0.030 0.000 1.305 61 G HN 0.698 nan 8.290 nan 0.000 0.695 62 K N -1.047 119.358 120.400 0.008 0.000 2.056 62 K HA 0.783 5.103 4.320 -0.000 0.000 0.252 62 K C -1.054 175.572 176.600 0.043 0.000 0.900 62 K CA -0.892 55.419 56.287 0.040 0.000 0.763 62 K CB 0.837 33.390 32.500 0.088 0.000 1.558 62 K HN 0.512 nan 8.250 nan 0.000 0.448 63 K N 0.516 120.952 120.400 0.060 0.000 2.435 63 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 63 K C -0.668 175.956 176.600 0.039 0.000 0.954 63 K CA -0.539 55.775 56.287 0.045 0.000 0.820 63 K CB 1.464 33.992 32.500 0.046 0.000 1.292 63 K HN 0.561 nan 8.250 nan 0.000 0.436 64 K N 1.175 121.592 120.400 0.028 0.000 2.558 64 K HA 0.174 4.494 4.320 -0.000 0.000 0.276 64 K C -0.149 176.461 176.600 0.017 0.000 1.098 64 K CA -0.100 56.199 56.287 0.020 0.000 0.881 64 K CB -0.106 32.403 32.500 0.016 0.000 1.074 64 K HN 0.551 nan 8.250 nan 0.000 0.487 65 R N 0.379 120.886 120.500 0.012 0.000 3.609 65 R HA -0.248 4.092 4.340 -0.000 0.000 0.091 65 R C 0.215 176.517 176.300 0.004 0.000 1.031 65 R CA 0.603 56.707 56.100 0.007 0.000 0.741 65 R CB -0.990 29.315 30.300 0.007 0.000 1.603 65 R HN 0.580 nan 8.270 nan 0.000 0.167 66 L N -1.294 119.927 121.223 -0.002 0.000 7.312 66 L HA -0.318 4.022 4.340 -0.000 0.000 0.053 66 L C 1.605 178.466 176.870 -0.015 0.000 1.661 66 L CA 2.294 57.127 54.840 -0.011 0.000 1.520 66 L CB -2.202 39.849 42.059 -0.013 0.000 2.860 66 L HN 0.885 nan 8.230 nan 0.000 1.142 67 G N 0.243 109.024 108.800 -0.031 0.000 3.022 67 G HA2 0.467 4.427 3.960 -0.000 0.000 0.157 67 G HA3 0.467 4.427 3.960 -0.000 0.000 0.157 67 G C 0.252 175.141 174.900 -0.018 0.000 1.691 67 G CA 0.428 45.501 45.100 -0.044 0.000 1.079 67 G HN 0.601 nan 8.290 nan 0.000 0.549 68 R N -3.086 117.396 120.500 -0.030 0.000 2.831 68 R HA 0.594 4.934 4.340 -0.000 0.000 0.266 68 R C -1.812 174.630 176.300 0.237 0.000 1.051 68 R CA -0.820 55.333 56.100 0.089 0.000 0.943 68 R CB 1.936 32.319 30.300 0.139 0.000 1.228 68 R HN 0.588 nan 8.270 nan 0.000 0.467 69 Y N 1.288 121.589 120.300 0.002 0.000 2.827 69 Y HA -0.107 4.443 4.550 -0.000 0.000 0.190 69 Y C -1.697 174.205 175.900 0.004 0.000 2.411 69 Y CA -0.594 57.507 58.100 0.002 0.000 1.294 69 Y CB 0.131 38.593 38.460 0.003 0.000 1.882 69 Y HN 0.293 nan 8.280 nan 0.000 0.261 70 L N 3.640 124.900 121.223 0.062 0.000 2.847 70 L HA 0.557 4.897 4.340 -0.000 0.000 0.243 70 L C -0.492 176.374 176.870 -0.008 0.000 0.978 70 L CA 0.931 55.789 54.840 0.030 0.000 1.030 70 L CB 1.072 43.161 42.059 0.050 0.000 1.351 70 L HN 0.948 nan 8.230 nan 0.000 0.512 71 G N 4.307 113.084 108.800 -0.039 0.000 3.084 71 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.543 71 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.543 71 G C -0.303 174.545 174.900 -0.086 0.000 1.239 71 G CA -0.081 44.989 45.100 -0.051 0.000 1.190 71 G HN 0.863 nan 8.290 nan 0.000 0.549 72 K N 1.188 121.535 120.400 -0.089 0.000 3.044 72 K HA 0.515 4.835 4.320 -0.000 0.000 0.336 72 K C 0.408 176.943 176.600 -0.107 0.000 1.014 72 K CA -0.420 55.802 56.287 -0.108 0.000 1.380 72 K CB 0.667 33.107 32.500 -0.099 0.000 1.480 72 K HN 0.329 nan 8.250 nan 0.000 0.595 73 R N 1.891 122.321 120.500 -0.116 0.000 2.575 73 R HA 0.316 4.656 4.340 -0.000 0.000 0.281 73 R C -2.387 173.812 176.300 -0.168 0.000 1.272 73 R CA -1.965 54.065 56.100 -0.117 0.000 1.417 73 R CB 1.058 31.300 30.300 -0.097 0.000 1.121 73 R HN 0.509 nan 8.270 nan 0.000 0.583 74 P HA -0.027 nan 4.420 nan 0.000 0.271 74 P C -0.869 176.246 177.300 -0.308 0.000 1.216 74 P CA 0.221 63.167 63.100 -0.258 0.000 0.771 74 P CB 1.103 32.622 31.700 -0.303 0.000 0.864 75 D N 2.980 123.193 120.400 -0.312 0.000 2.788 75 D HA 0.384 5.024 4.640 -0.000 0.000 0.247 75 D C -0.709 175.448 176.300 -0.239 0.000 1.236 75 D CA -0.422 53.393 54.000 -0.310 0.000 0.898 75 D CB 1.373 42.005 40.800 -0.279 0.000 1.401 75 D HN 0.166 nan 8.370 nan 0.000 0.549 76 R N 1.963 122.329 120.500 -0.222 0.000 2.799 76 R HA 0.679 5.019 4.340 -0.000 0.000 0.270 76 R C -0.350 175.929 176.300 -0.034 0.000 1.010 76 R CA -0.693 55.327 56.100 -0.134 0.000 0.916 76 R CB 1.904 32.016 30.300 -0.313 0.000 1.228 76 R HN 0.274 nan 8.270 nan 0.000 0.469 77 K N -0.072 120.376 120.400 0.081 0.000 2.743 77 K HA 0.321 4.641 4.320 -0.000 0.000 0.293 77 K C -1.154 175.601 176.600 0.258 0.000 0.874 77 K CA -0.513 55.838 56.287 0.107 0.000 0.675 77 K CB 0.977 33.512 32.500 0.058 0.000 1.317 77 K HN 0.582 nan 8.250 nan 0.000 0.354 78 K N -0.874 119.659 120.400 0.221 0.000 1.648 78 K HA 0.805 5.125 4.320 -0.000 0.000 0.269 78 K C -1.690 174.981 176.600 0.118 0.000 0.680 78 K CA -0.246 56.265 56.287 0.373 0.000 0.380 78 K CB 0.272 33.032 32.500 0.435 0.000 2.362 78 K HN 0.761 nan 8.250 nan 0.000 0.814 79 A N -0.385 122.501 122.820 0.110 0.000 2.596 79 A HA 0.479 4.799 4.320 -0.000 0.000 0.305 79 A C -0.199 177.377 177.584 -0.014 0.000 1.032 79 A CA -0.734 51.300 52.037 -0.005 0.000 0.776 79 A CB 0.229 19.172 19.000 -0.094 0.000 1.253 79 A HN 0.503 nan 8.150 nan 0.000 0.402 80 I N 0.603 121.160 120.570 -0.022 0.000 2.060 80 I HA 0.069 4.239 4.170 -0.000 0.000 0.233 80 I C 1.472 177.567 176.117 -0.037 0.000 1.054 80 I CA 2.728 64.013 61.300 -0.024 0.000 1.318 80 I CB -0.763 37.228 38.000 -0.016 0.000 1.054 80 I HN 1.318 nan 8.210 nan 0.000 0.395 81 V N -1.873 118.018 119.914 -0.039 0.000 2.521 81 V HA -0.157 3.963 4.120 -0.000 0.000 0.321 81 V C 0.129 176.209 176.094 -0.023 0.000 1.949 81 V CA 0.139 62.414 62.300 -0.041 0.000 0.851 81 V CB 0.210 32.012 31.823 -0.036 0.000 1.168 81 V HN 0.527 nan 8.190 nan 0.000 0.276 82 Q N 0.634 120.426 119.800 -0.015 0.000 1.893 82 Q HA 0.214 4.554 4.340 -0.000 0.000 0.752 82 Q C 0.969 176.970 176.000 0.002 0.000 0.969 82 Q CA 2.812 58.612 55.803 -0.005 0.000 0.742 82 Q CB -0.264 28.474 28.738 0.001 0.000 3.246 82 Q HN 1.797 nan 8.270 nan 0.000 0.230 83 V N -3.564 116.355 119.914 0.008 0.000 3.427 83 V HA 0.745 4.865 4.120 -0.000 0.000 0.305 83 V C 0.499 176.605 176.094 0.019 0.000 1.412 83 V CA 0.754 63.061 62.300 0.012 0.000 1.086 83 V CB -0.030 31.799 31.823 0.011 0.000 0.964 83 V HN 0.713 nan 8.190 nan 0.000 0.439 84 A N -0.400 122.434 122.820 0.023 0.000 2.412 84 A HA 0.189 4.509 4.320 -0.000 0.000 0.218 84 A C -1.341 176.266 177.584 0.040 0.000 2.874 84 A CA 0.626 52.684 52.037 0.034 0.000 1.545 84 A CB -1.372 17.647 19.000 0.033 0.000 0.293 84 A HN 0.510 nan 8.150 nan 0.000 0.533 85 P HA 0.154 nan 4.420 nan 0.000 0.239 85 P C 0.895 178.217 177.300 0.037 0.000 1.184 85 P CA 1.552 64.672 63.100 0.034 0.000 0.760 85 P CB -0.146 31.569 31.700 0.026 0.000 0.884 86 G N 0.430 109.248 108.800 0.030 0.000 2.439 86 G HA2 0.250 4.210 3.960 -0.000 0.000 0.298 86 G HA3 0.250 4.210 3.960 -0.000 0.000 0.298 86 G C -0.209 174.725 174.900 0.058 0.000 1.044 86 G CA -0.110 44.996 45.100 0.011 0.000 1.168 86 G HN 0.199 nan 8.290 nan 0.000 0.433 87 Q N 0.464 120.316 119.800 0.085 0.000 2.983 87 Q HA 0.682 5.022 4.340 -0.000 0.000 0.366 87 Q C -0.738 175.407 176.000 0.243 0.000 0.772 87 Q CA -1.122 54.786 55.803 0.175 0.000 0.857 87 Q CB 1.390 30.210 28.738 0.137 0.000 1.286 87 Q HN 0.250 nan 8.270 nan 0.000 0.489 88 K N 0.234 120.807 120.400 0.288 0.000 2.686 88 K HA -0.023 4.296 4.320 -0.000 0.000 0.347 88 K C -1.417 175.441 176.600 0.429 0.000 1.181 88 K CA 0.347 56.832 56.287 0.329 0.000 0.689 88 K CB -1.401 31.347 32.500 0.414 0.000 1.885 88 K HN 0.605 nan 8.250 nan 0.000 0.490 89 I N -0.009 120.723 120.570 0.270 0.000 2.113 89 I HA -0.168 4.002 4.170 -0.000 0.000 0.299 89 I C 1.121 177.222 176.117 -0.028 0.000 0.757 89 I CA 0.969 62.381 61.300 0.187 0.000 0.443 89 I CB -1.088 37.058 38.000 0.243 0.000 3.991 89 I HN 0.496 nan 8.210 nan 0.000 0.919 90 E N 0.932 120.913 120.200 -0.365 0.000 2.031 90 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 90 E C 1.712 177.918 176.600 -0.657 0.000 0.994 90 E CA 1.636 57.245 56.400 -1.318 0.000 0.800 90 E CB 0.068 29.268 29.700 -0.834 0.000 0.752 90 E HN 0.551 nan 8.360 nan 0.000 0.447 91 A N 0.127 122.769 122.820 -0.298 0.000 2.571 91 A HA 0.250 4.570 4.320 -0.000 0.000 0.274 91 A C 1.043 178.582 177.584 -0.076 0.000 1.196 91 A CA -0.244 51.702 52.037 -0.152 0.000 0.957 91 A CB 0.255 19.187 19.000 -0.114 0.000 1.150 91 A HN 0.045 nan 8.150 nan 0.000 0.539 92 L N -0.530 120.659 121.223 -0.057 0.000 2.848 92 L HA 0.331 4.671 4.340 -0.000 0.000 0.240 92 L C 1.274 178.154 176.870 0.017 0.000 1.232 92 L CA 0.241 55.079 54.840 -0.004 0.000 1.031 92 L CB 0.234 42.309 42.059 0.028 0.000 1.338 92 L HN 0.556 nan 8.230 nan 0.000 0.509 93 E N -0.145 120.062 120.200 0.012 0.000 1.744 93 E HA 0.043 4.393 4.350 -0.000 0.000 0.249 93 E C -0.003 176.623 176.600 0.044 0.000 1.063 93 E CA 0.890 57.312 56.400 0.036 0.000 1.656 93 E CB -0.013 29.725 29.700 0.063 0.000 3.914 93 E HN 0.186 nan 8.360 nan 0.000 0.920 94 G N 0.000 108.853 108.800 0.088 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.151 45.100 0.085 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925