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 1oax_1_L DATA FIRST_RESID 2 DATA SEQUENCE AVVTQESALT TSPGETVTLT cRSSTGAVTT SNYANWVQEK PRHLFTGLIG DATA SEQUENCE GTNNRAPGVP ARFSGSLIGN KAALTITGAQ TEDEAIYFcA LWYSNHLVFG DATA SEQUENCE GGTKLTVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.454 177.584 -0.216 0.000 1.274 2 A CA 0.000 51.801 52.037 -0.393 0.000 0.836 2 A CB 0.000 18.337 19.000 -1.105 0.000 0.831 3 V N 2.365 122.219 119.914 -0.101 0.000 2.540 3 V HA 0.598 4.719 4.120 0.000 0.000 0.302 3 V C -0.309 175.818 176.094 0.054 0.000 1.035 3 V CA -0.642 61.656 62.300 -0.003 0.000 0.873 3 V CB 1.900 33.725 31.823 0.004 0.000 0.992 3 V HN 0.841 nan 8.190 nan 0.000 0.428 4 V N 3.850 123.817 119.914 0.089 0.000 2.370 4 V HA 0.491 4.611 4.120 0.000 0.000 0.283 4 V C 0.242 176.389 176.094 0.088 0.000 1.023 4 V CA -0.224 62.135 62.300 0.099 0.000 0.857 4 V CB 1.791 33.674 31.823 0.100 0.000 0.985 4 V HN 0.949 nan 8.190 nan 0.000 0.443 5 T N 5.776 120.376 114.554 0.078 0.000 2.823 5 T HA 0.581 4.931 4.350 0.000 0.000 0.279 5 T C -0.415 174.337 174.700 0.086 0.000 0.998 5 T CA -0.525 61.623 62.100 0.079 0.000 0.994 5 T CB 1.530 70.438 68.868 0.067 0.000 0.960 5 T HN 0.709 nan 8.240 nan 0.000 0.448 6 Q N 1.188 121.046 119.800 0.096 0.000 2.445 6 Q HA 0.466 4.806 4.340 0.000 0.000 0.281 6 Q C -0.793 175.265 176.000 0.097 0.000 1.101 6 Q CA -1.175 54.697 55.803 0.115 0.000 0.833 6 Q CB 1.613 30.431 28.738 0.133 0.000 1.416 6 Q HN 0.500 nan 8.270 nan 0.000 0.451 7 E N 0.487 120.747 120.200 0.101 0.000 2.414 7 E HA -0.030 4.320 4.350 0.000 0.000 0.263 7 E C 0.427 177.065 176.600 0.064 0.000 1.000 7 E CA 0.213 56.657 56.400 0.073 0.000 0.914 7 E CB 0.884 30.623 29.700 0.065 0.000 0.948 7 E HN 0.534 nan 8.360 nan 0.000 0.444 8 S N 2.214 117.944 115.700 0.050 0.000 2.355 8 S HA 0.029 4.499 4.470 0.000 0.000 0.222 8 S C 0.299 174.920 174.600 0.036 0.000 1.031 8 S CA 0.973 59.198 58.200 0.043 0.000 0.993 8 S CB 0.129 63.352 63.200 0.038 0.000 0.859 8 S HN 0.599 nan 8.310 nan 0.000 0.453 9 A N -0.012 122.829 122.820 0.035 0.000 2.540 9 A HA 0.674 4.994 4.320 0.000 0.000 0.297 9 A C -1.605 175.996 177.584 0.028 0.000 1.056 9 A CA -0.713 51.343 52.037 0.032 0.000 0.700 9 A CB 0.957 19.973 19.000 0.027 0.000 1.280 9 A HN 0.353 nan 8.150 nan 0.000 0.398 10 L N 1.092 122.331 121.223 0.027 0.000 2.388 10 L HA 0.708 5.048 4.340 0.000 0.000 0.264 10 L C -0.209 176.667 176.870 0.009 0.000 0.998 10 L CA -0.627 54.221 54.840 0.013 0.000 0.817 10 L CB 2.756 44.816 42.059 0.001 0.000 1.338 10 L HN 0.714 nan 8.230 nan 0.000 0.414 11 T N 0.373 114.928 114.554 0.001 0.000 2.855 11 T HA 0.591 4.941 4.350 0.000 0.000 0.281 11 T C -0.378 174.314 174.700 -0.013 0.000 1.007 11 T CA -0.325 61.775 62.100 -0.001 0.000 1.009 11 T CB 1.984 70.852 68.868 0.001 0.000 0.983 11 T HN 0.644 nan 8.240 nan 0.000 0.455 12 T N 0.892 115.437 114.554 -0.015 0.000 2.812 12 T HA 0.639 4.989 4.350 0.000 0.000 0.294 12 T C -0.860 173.828 174.700 -0.021 0.000 1.159 12 T CA -0.478 61.606 62.100 -0.026 0.000 1.008 12 T CB 1.602 70.444 68.868 -0.044 0.000 1.289 12 T HN 0.473 nan 8.240 nan 0.000 0.514 13 S N 1.910 117.595 115.700 -0.026 0.000 2.681 13 S HA 0.703 5.173 4.470 0.000 0.000 0.299 13 S C -2.635 171.948 174.600 -0.029 0.000 1.113 13 S CA -1.118 57.068 58.200 -0.022 0.000 1.013 13 S CB 1.445 64.633 63.200 -0.021 0.000 1.076 13 S HN 0.570 nan 8.310 nan 0.000 0.534 14 P HA 0.253 nan 4.420 nan 0.000 0.268 14 P C 0.810 178.088 177.300 -0.036 0.000 1.204 14 P CA 0.756 63.838 63.100 -0.029 0.000 0.768 14 P CB 0.294 31.983 31.700 -0.019 0.000 0.842 15 G N 1.051 109.822 108.800 -0.048 0.000 2.253 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.251 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.251 15 G C 0.340 175.204 174.900 -0.059 0.000 0.998 15 G CA -0.163 44.906 45.100 -0.052 0.000 0.621 15 G HN 0.504 nan 8.290 nan 0.000 0.524 16 E N 0.701 120.865 120.200 -0.059 0.000 2.342 16 E HA 0.550 4.900 4.350 0.000 0.000 0.257 16 E C 0.111 176.661 176.600 -0.084 0.000 1.150 16 E CA 0.107 56.470 56.400 -0.062 0.000 0.926 16 E CB 0.603 30.272 29.700 -0.051 0.000 1.074 16 E HN 0.168 nan 8.360 nan 0.000 0.449 17 T N 0.505 115.009 114.554 -0.082 0.000 2.794 17 T HA 0.438 4.788 4.350 0.000 0.000 0.280 17 T C -0.685 173.955 174.700 -0.100 0.000 0.987 17 T CA -0.504 61.535 62.100 -0.102 0.000 0.993 17 T CB 1.126 69.939 68.868 -0.090 0.000 0.939 17 T HN 0.167 nan 8.240 nan 0.000 0.449 18 V N 3.527 123.364 119.914 -0.129 0.000 2.686 18 V HA 0.658 4.779 4.120 0.000 0.000 0.306 18 V C -0.859 175.142 176.094 -0.154 0.000 1.065 18 V CA -0.363 61.863 62.300 -0.124 0.000 0.894 18 V CB 2.421 34.172 31.823 -0.120 0.000 1.004 18 V HN 0.952 nan 8.190 nan 0.000 0.424 19 T N 7.930 122.409 114.554 -0.125 0.000 2.786 19 T HA 0.646 4.996 4.350 0.000 0.000 0.283 19 T C -0.684 173.947 174.700 -0.115 0.000 0.992 19 T CA -0.235 61.782 62.100 -0.138 0.000 0.954 19 T CB 1.102 69.913 68.868 -0.095 0.000 0.934 19 T HN 0.427 nan 8.240 nan 0.000 0.440 20 L N 3.628 124.747 121.223 -0.173 0.000 2.343 20 L HA 0.675 5.015 4.340 0.000 0.000 0.275 20 L C 0.984 177.884 176.870 0.051 0.000 1.056 20 L CA -0.273 54.528 54.840 -0.065 0.000 0.804 20 L CB 1.481 43.478 42.059 -0.104 0.000 1.203 20 L HN 0.794 nan 8.230 nan 0.000 0.440 21 T N -1.760 112.925 114.554 0.219 0.000 2.924 21 T HA 0.620 4.970 4.350 0.000 0.000 0.291 21 T C -0.870 174.053 174.700 0.372 0.000 1.045 21 T CA -0.785 61.492 62.100 0.294 0.000 1.015 21 T CB 1.651 70.610 68.868 0.151 0.000 1.103 21 T HN 0.614 nan 8.240 nan 0.000 0.496 22 c N 2.424 121.208 118.600 0.306 0.000 2.442 22 c HA 0.769 5.339 4.570 0.000 0.000 0.335 22 c C -0.220 173.929 174.090 0.097 0.000 1.134 22 c CA -0.623 55.789 56.329 0.139 0.000 1.344 22 c CB -0.083 42.419 42.510 -0.014 0.000 1.956 22 c HN 1.142 nan 8.230 nan 0.000 0.438 23 R N 3.877 124.424 120.500 0.078 0.000 2.589 23 R HA 0.697 5.037 4.340 0.000 0.000 0.293 23 R C -0.549 175.794 176.300 0.073 0.000 0.963 23 R CA -0.033 56.110 56.100 0.071 0.000 0.905 23 R CB 1.670 32.011 30.300 0.069 0.000 1.144 23 R HN 0.715 nan 8.270 nan 0.000 0.459 24 S N 1.147 116.895 115.700 0.080 0.000 2.525 24 S HA 0.136 4.606 4.470 0.000 0.000 0.290 24 S C 1.043 175.695 174.600 0.086 0.000 1.152 24 S CA -0.316 57.958 58.200 0.123 0.000 1.072 24 S CB 1.515 64.812 63.200 0.162 0.000 1.027 24 S HN 0.765 nan 8.310 nan 0.000 0.500 25 S N 2.587 118.327 115.700 0.067 0.000 2.406 25 S HA -0.112 4.359 4.470 0.000 0.000 0.228 25 S C 1.797 176.408 174.600 0.018 0.000 1.020 25 S CA 1.414 59.629 58.200 0.025 0.000 0.965 25 S CB -1.248 61.947 63.200 -0.008 0.000 0.798 25 S HN 0.946 nan 8.310 nan 0.000 0.488 26 T N -1.853 112.718 114.554 0.028 0.000 3.118 26 T HA 0.500 4.850 4.350 0.000 0.000 0.260 26 T C 1.098 175.823 174.700 0.042 0.000 1.139 26 T CA 0.604 62.718 62.100 0.024 0.000 1.085 26 T CB -0.471 68.414 68.868 0.028 0.000 0.934 26 T HN 1.114 nan 8.240 nan 0.000 0.518 27 G N 0.552 109.383 108.800 0.052 0.000 2.302 27 G HA2 0.415 4.375 3.960 0.000 0.000 0.264 27 G HA3 0.415 4.375 3.960 0.000 0.000 0.264 27 G C -0.724 174.203 174.900 0.044 0.000 1.335 27 G CA -0.452 44.672 45.100 0.041 0.000 0.982 27 G HN 0.766 nan 8.290 nan 0.000 0.473 28 A N -0.685 122.153 122.820 0.031 0.000 2.498 28 A HA 0.568 4.888 4.320 0.000 0.000 0.239 28 A C 0.728 178.322 177.584 0.017 0.000 1.068 28 A CA 0.359 52.410 52.037 0.024 0.000 0.766 28 A CB 0.341 19.351 19.000 0.015 0.000 1.003 28 A HN 1.713 nan 8.150 nan 0.000 0.497 29 V N 2.819 122.740 119.914 0.012 0.000 2.614 29 V HA 0.446 4.566 4.120 0.000 0.000 0.291 29 V C 1.014 177.090 176.094 -0.031 0.000 1.049 29 V CA 0.528 62.820 62.300 -0.015 0.000 1.038 29 V CB 0.773 32.595 31.823 -0.002 0.000 0.980 29 V HN 1.167 nan 8.190 nan 0.000 0.481 30 T N -0.226 114.288 114.554 -0.067 0.000 2.910 30 T HA 0.310 4.660 4.350 0.000 0.000 0.287 30 T C 1.219 175.828 174.700 -0.152 0.000 1.050 30 T CA 0.132 62.181 62.100 -0.085 0.000 1.011 30 T CB 1.521 70.344 68.868 -0.076 0.000 1.195 30 T HN 0.720 nan 8.240 nan 0.000 0.540 31 T N -0.949 113.497 114.554 -0.181 0.000 2.881 31 T HA -0.121 4.229 4.350 0.000 0.000 0.270 31 T C 2.027 176.338 174.700 -0.649 0.000 1.068 31 T CA 1.463 63.376 62.100 -0.311 0.000 1.131 31 T CB -1.059 67.670 68.868 -0.232 0.000 0.871 31 T HN 0.803 nan 8.240 nan 0.000 0.479 32 S N 1.561 116.989 115.700 -0.453 0.000 2.555 32 S HA 0.002 4.472 4.470 0.000 0.000 0.230 32 S C 1.549 176.013 174.600 -0.227 0.000 0.978 32 S CA 0.639 58.582 58.200 -0.430 0.000 0.934 32 S CB -0.801 62.344 63.200 -0.092 0.000 0.766 32 S HN 0.699 nan 8.310 nan 0.000 0.533 33 N N 0.212 118.767 118.700 -0.242 0.000 2.463 33 N HA 0.144 4.885 4.740 0.000 0.000 0.181 33 N C -0.839 174.691 175.510 0.033 0.000 1.078 33 N CA 0.020 52.998 53.050 -0.119 0.000 0.902 33 N CB -0.355 37.989 38.487 -0.238 0.000 0.970 33 N HN 0.355 nan 8.380 nan 0.000 0.451 34 Y N -0.199 120.082 120.300 -0.031 0.000 2.981 34 Y HA -0.292 4.258 4.550 0.000 0.000 0.204 34 Y C 0.467 176.338 175.900 -0.048 0.000 1.265 34 Y CA -0.282 57.794 58.100 -0.040 0.000 0.941 34 Y CB -2.295 36.112 38.460 -0.088 0.000 1.254 34 Y HN 0.053 nan 8.280 nan 0.000 0.469 35 A N 1.330 124.172 122.820 0.037 0.000 2.567 35 A HA 0.150 4.471 4.320 0.000 0.000 0.240 35 A C 0.576 178.164 177.584 0.007 0.000 1.053 35 A CA 0.091 52.113 52.037 -0.025 0.000 0.755 35 A CB 0.132 19.152 19.000 0.034 0.000 0.978 35 A HN 0.637 nan 8.150 nan 0.000 0.507 36 N N 0.808 119.422 118.700 -0.144 0.000 2.430 36 N HA 0.542 5.282 4.740 0.000 0.000 0.298 36 N C -1.588 173.783 175.510 -0.231 0.000 1.130 36 N CA -0.115 52.902 53.050 -0.055 0.000 0.894 36 N CB 1.396 39.856 38.487 -0.045 0.000 1.209 36 N HN 0.719 nan 8.380 nan 0.000 0.503 37 W N 0.852 122.232 121.300 0.133 0.000 2.781 37 W HA 0.495 5.155 4.660 0.000 0.000 0.333 37 W C -0.829 175.806 176.519 0.193 0.000 1.047 37 W CA -0.545 56.912 57.345 0.187 0.000 1.236 37 W CB 1.302 30.862 29.460 0.168 0.000 1.394 37 W HN -0.029 nan 8.180 nan 0.000 0.466 38 V N 2.897 123.089 119.914 0.464 0.000 2.735 38 V HA 0.456 4.576 4.120 0.000 0.000 0.310 38 V C -0.538 175.744 176.094 0.313 0.000 1.061 38 V CA -1.128 61.395 62.300 0.371 0.000 0.913 38 V CB 1.915 33.996 31.823 0.431 0.000 1.005 38 V HN 0.514 nan 8.190 nan 0.000 0.428 39 Q N 2.654 122.511 119.800 0.095 0.000 2.312 39 Q HA 0.501 4.841 4.340 0.000 0.000 0.263 39 Q C -0.999 174.839 176.000 -0.270 0.000 0.995 39 Q CA -0.478 55.175 55.803 -0.251 0.000 0.853 39 Q CB 2.059 30.564 28.738 -0.388 0.000 1.300 39 Q HN 0.842 nan 8.270 nan 0.000 0.448 40 E N 3.938 123.880 120.200 -0.431 0.000 2.155 40 E HA 0.295 4.645 4.350 0.000 0.000 0.264 40 E C -1.170 175.173 176.600 -0.428 0.000 0.886 40 E CA -0.510 55.490 56.400 -0.666 0.000 0.752 40 E CB 1.041 30.310 29.700 -0.718 0.000 1.133 40 E HN 0.421 nan 8.360 nan 0.000 0.414 41 K N 4.056 124.247 120.400 -0.348 0.000 2.166 41 K HA 0.461 4.781 4.320 0.000 0.000 0.245 41 K C -2.430 174.071 176.600 -0.166 0.000 0.967 41 K CA -2.139 54.026 56.287 -0.204 0.000 0.863 41 K CB 1.290 33.707 32.500 -0.138 0.000 1.107 41 K HN 0.410 nan 8.250 nan 0.000 0.436 42 P HA -0.023 nan 4.420 nan 0.000 0.266 42 P C -0.366 176.866 177.300 -0.112 0.000 1.193 42 P CA 0.222 63.256 63.100 -0.109 0.000 0.770 42 P CB 0.350 32.003 31.700 -0.079 0.000 0.836 43 R N 0.787 121.188 120.500 -0.165 0.000 3.762 43 R HA -0.174 4.166 4.340 0.000 0.000 0.328 43 R C 0.130 176.403 176.300 -0.046 0.000 1.164 43 R CA 0.775 56.783 56.100 -0.153 0.000 0.861 43 R CB -3.491 26.767 30.300 -0.069 0.000 1.408 43 R HN 0.882 nan 8.270 nan 0.000 0.502 44 H N -1.817 117.242 119.070 -0.019 0.000 2.791 44 H HA -0.201 4.355 4.556 0.000 0.000 0.302 44 H C -0.395 174.974 175.328 0.069 0.000 1.198 44 H CA 0.419 56.498 56.048 0.052 0.000 1.145 44 H CB -0.516 29.340 29.762 0.156 0.000 1.385 44 H HN -0.045 nan 8.280 nan 0.000 0.409 45 L N 1.393 122.618 121.223 0.004 0.000 2.268 45 L HA 0.287 4.627 4.340 0.000 0.000 0.289 45 L C 0.160 176.952 176.870 -0.130 0.000 1.064 45 L CA 0.417 55.260 54.840 0.004 0.000 0.824 45 L CB -0.361 41.681 42.059 -0.028 0.000 1.202 45 L HN 0.131 nan 8.230 nan 0.000 0.433 46 F N 1.654 121.615 119.950 0.019 0.000 2.422 46 F HA 0.631 5.158 4.527 0.000 0.000 0.333 46 F C 0.637 176.438 175.800 0.001 0.000 1.095 46 F CA -0.284 57.721 58.000 0.009 0.000 1.038 46 F CB 2.002 40.999 39.000 -0.005 0.000 1.156 46 F HN 0.264 nan 8.300 nan 0.000 0.483 47 T N 1.633 116.278 114.554 0.153 0.000 3.109 47 T HA 0.420 4.770 4.350 0.000 0.000 0.311 47 T C -0.096 174.658 174.700 0.091 0.000 1.011 47 T CA -0.925 61.222 62.100 0.079 0.000 1.026 47 T CB 1.377 70.241 68.868 -0.006 0.000 1.047 47 T HN 0.865 nan 8.240 nan 0.000 0.448 48 G N 2.107 110.965 108.800 0.097 0.000 2.365 48 G HA2 0.456 4.416 3.960 0.000 0.000 0.249 48 G HA3 0.456 4.416 3.960 0.000 0.000 0.249 48 G C 0.612 175.548 174.900 0.060 0.000 1.288 48 G CA -0.295 44.867 45.100 0.104 0.000 0.887 48 G HN 0.734 nan 8.290 nan 0.000 0.524 49 L N 2.065 123.338 121.223 0.083 0.000 2.356 49 L HA 0.455 4.795 4.340 0.000 0.000 0.193 49 L C 0.683 177.611 176.870 0.097 0.000 1.087 49 L CA 0.464 55.318 54.840 0.023 0.000 0.817 49 L CB 0.056 42.088 42.059 -0.044 0.000 1.035 49 L HN 0.357 nan 8.230 nan 0.000 0.482 50 I N -0.585 120.100 120.570 0.192 0.000 2.656 50 I HA 0.525 4.695 4.170 0.000 0.000 0.292 50 I C -0.582 175.675 176.117 0.233 0.000 1.144 50 I CA -0.477 60.950 61.300 0.212 0.000 1.038 50 I CB 2.303 40.451 38.000 0.247 0.000 1.244 50 I HN 0.019 nan 8.210 nan 0.000 0.420 51 G N 2.094 110.991 108.800 0.161 0.000 2.680 51 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 51 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 51 G C 0.272 175.255 174.900 0.138 0.000 1.355 51 G CA -0.350 44.829 45.100 0.133 0.000 0.903 51 G HN 1.027 nan 8.290 nan 0.000 0.474 52 G N -0.785 108.114 108.800 0.165 0.000 2.305 52 G HA2 0.036 3.996 3.960 0.000 0.000 0.287 52 G HA3 0.036 3.996 3.960 0.000 0.000 0.287 52 G C 1.048 176.033 174.900 0.142 0.000 1.036 52 G CA 1.370 46.617 45.100 0.245 0.000 0.887 52 G HN 2.066 nan 8.290 nan 0.000 0.505 53 T N -2.247 112.389 114.554 0.138 0.000 13.126 53 T HA -0.388 3.962 4.350 0.000 0.000 0.416 53 T C 1.427 176.220 174.700 0.155 0.000 1.468 53 T CA 2.489 64.669 62.100 0.133 0.000 2.402 53 T CB -1.426 67.471 68.868 0.049 0.000 2.777 53 T HN 1.947 nan 8.240 nan 0.000 0.620 54 N N 1.064 119.832 118.700 0.112 0.000 2.082 54 N HA 0.236 4.976 4.740 0.000 0.000 0.228 54 N C -0.637 174.920 175.510 0.079 0.000 1.341 54 N CA -0.309 52.792 53.050 0.085 0.000 0.873 54 N CB 0.238 38.757 38.487 0.053 0.000 1.137 54 N HN 0.443 nan 8.380 nan 0.000 0.505 55 N N 0.935 119.688 118.700 0.089 0.000 2.414 55 N HA 0.212 4.952 4.740 0.000 0.000 0.256 55 N C -0.873 174.685 175.510 0.080 0.000 1.029 55 N CA -0.537 52.556 53.050 0.073 0.000 0.948 55 N CB 0.983 39.509 38.487 0.065 0.000 1.102 55 N HN 0.107 nan 8.380 nan 0.000 0.496 56 R N 1.532 122.074 120.500 0.071 0.000 2.490 56 R HA 0.374 4.714 4.340 0.000 0.000 0.280 56 R C 0.115 176.450 176.300 0.059 0.000 1.077 56 R CA -0.514 55.631 56.100 0.074 0.000 1.065 56 R CB 0.728 31.075 30.300 0.077 0.000 1.003 56 R HN 0.551 nan 8.270 nan 0.000 0.470 57 A N 5.139 127.993 122.820 0.056 0.000 2.445 57 A HA 0.247 4.567 4.320 0.000 0.000 0.242 57 A C -2.022 175.585 177.584 0.039 0.000 1.075 57 A CA -1.162 50.900 52.037 0.043 0.000 0.777 57 A CB -0.202 18.822 19.000 0.041 0.000 1.013 57 A HN 0.431 nan 8.150 nan 0.000 0.493 58 P HA 0.267 nan 4.420 nan 0.000 0.265 58 P C 1.048 178.367 177.300 0.033 0.000 1.193 58 P CA 1.733 64.851 63.100 0.031 0.000 0.765 58 P CB 0.627 32.341 31.700 0.023 0.000 0.823 59 G N 1.270 110.093 108.800 0.038 0.000 2.225 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 59 G C 0.159 175.091 174.900 0.055 0.000 0.988 59 G CA -0.064 45.061 45.100 0.041 0.000 0.625 59 G HN 0.549 nan 8.290 nan 0.000 0.527 60 V N 3.200 123.149 119.914 0.057 0.000 2.521 60 V HA 0.339 4.459 4.120 0.000 0.000 0.286 60 V C -1.084 175.096 176.094 0.144 0.000 1.034 60 V CA -0.855 61.490 62.300 0.075 0.000 1.045 60 V CB 0.928 32.778 31.823 0.044 0.000 0.974 60 V HN 0.195 nan 8.190 nan 0.000 0.480 61 P HA 0.005 nan 4.420 nan 0.000 0.264 61 P C 0.486 177.924 177.300 0.229 0.000 1.179 61 P CA 0.239 63.482 63.100 0.238 0.000 0.763 61 P CB 0.597 32.496 31.700 0.331 0.000 0.806 62 A N 4.206 127.091 122.820 0.108 0.000 2.168 62 A HA -0.151 4.169 4.320 0.000 0.000 0.215 62 A C 1.944 179.539 177.584 0.017 0.000 1.152 62 A CA 0.922 52.999 52.037 0.067 0.000 0.716 62 A CB -0.765 18.255 19.000 0.033 0.000 0.794 62 A HN 0.668 nan 8.150 nan 0.000 0.465 63 R N -1.425 119.044 120.500 -0.051 0.000 2.189 63 R HA 0.031 4.371 4.340 0.000 0.000 0.218 63 R C -0.467 175.654 176.300 -0.298 0.000 1.074 63 R CA 0.417 56.394 56.100 -0.206 0.000 0.991 63 R CB -0.489 29.623 30.300 -0.313 0.000 0.883 63 R HN 0.332 nan 8.270 nan 0.000 0.457 64 F N 2.482 122.406 119.950 -0.043 0.000 2.445 64 F HA 0.223 4.750 4.527 0.000 0.000 0.359 64 F C 0.521 176.278 175.800 -0.073 0.000 1.101 64 F CA -0.277 57.679 58.000 -0.072 0.000 1.177 64 F CB 1.285 40.272 39.000 -0.022 0.000 1.110 64 F HN 0.101 nan 8.300 nan 0.000 0.522 65 S N 2.167 117.883 115.700 0.028 0.000 2.595 65 S HA 0.929 5.399 4.470 0.000 0.000 0.281 65 S C -0.577 173.981 174.600 -0.070 0.000 1.117 65 S CA -0.737 57.461 58.200 -0.004 0.000 0.873 65 S CB 1.896 65.081 63.200 -0.024 0.000 1.108 65 S HN 0.829 nan 8.310 nan 0.000 0.477 66 G N 0.347 109.128 108.800 -0.031 0.000 2.481 66 G HA2 0.755 4.715 3.960 0.000 0.000 0.315 66 G HA3 0.755 4.715 3.960 0.000 0.000 0.315 66 G C -0.651 174.256 174.900 0.010 0.000 1.231 66 G CA -0.371 44.710 45.100 -0.032 0.000 0.968 66 G HN 1.743 nan 8.290 nan 0.000 0.482 67 S N -0.096 115.621 115.700 0.028 0.000 2.636 67 S HA 0.593 5.063 4.470 0.000 0.000 0.266 67 S C -1.414 173.220 174.600 0.058 0.000 1.147 67 S CA -0.925 57.294 58.200 0.032 0.000 0.815 67 S CB 0.921 64.122 63.200 0.002 0.000 1.119 67 S HN 0.605 nan 8.310 nan 0.000 0.470 68 L N 1.396 122.642 121.223 0.039 0.000 2.272 68 L HA 0.597 4.937 4.340 0.000 0.000 0.289 68 L C -0.954 175.933 176.870 0.027 0.000 1.032 68 L CA -0.656 54.209 54.840 0.041 0.000 0.810 68 L CB 1.062 43.134 42.059 0.023 0.000 1.205 68 L HN 0.592 nan 8.230 nan 0.000 0.422 69 I N 2.850 123.440 120.570 0.034 0.000 2.389 69 I HA 0.478 4.649 4.170 0.000 0.000 0.288 69 I C 1.003 177.136 176.117 0.026 0.000 0.999 69 I CA -0.238 61.075 61.300 0.022 0.000 1.129 69 I CB 1.557 39.567 38.000 0.016 0.000 1.288 69 I HN 0.848 nan 8.210 nan 0.000 0.444 70 G N 6.060 114.871 108.800 0.018 0.000 2.596 70 G HA2 -0.360 3.600 3.960 0.000 0.000 0.304 70 G HA3 -0.360 3.600 3.960 0.000 0.000 0.304 70 G C 0.469 175.382 174.900 0.022 0.000 1.189 70 G CA 0.720 45.831 45.100 0.018 0.000 0.986 70 G HN 0.694 nan 8.290 nan 0.000 0.548 71 N N 1.743 120.459 118.700 0.027 0.000 2.270 71 N HA 0.224 4.964 4.740 0.000 0.000 0.198 71 N C 0.430 175.964 175.510 0.039 0.000 1.117 71 N CA 0.729 53.797 53.050 0.028 0.000 0.845 71 N CB 0.605 39.109 38.487 0.028 0.000 0.980 71 N HN 0.672 nan 8.380 nan 0.000 0.486 72 K N 0.107 120.538 120.400 0.051 0.000 2.340 72 K HA 0.712 5.032 4.320 0.000 0.000 0.244 72 K C -0.676 175.984 176.600 0.100 0.000 0.973 72 K CA -0.972 55.361 56.287 0.077 0.000 0.828 72 K CB 2.365 34.921 32.500 0.093 0.000 1.226 72 K HN -0.040 nan 8.250 nan 0.000 0.437 73 A N 0.943 123.851 122.820 0.146 0.000 2.340 73 A HA 0.664 4.984 4.320 0.000 0.000 0.268 73 A C -0.679 177.122 177.584 0.362 0.000 1.100 73 A CA -0.302 51.877 52.037 0.236 0.000 0.803 73 A CB 0.543 19.701 19.000 0.264 0.000 1.043 73 A HN 0.707 nan 8.150 nan 0.000 0.488 74 A N 1.281 124.262 122.820 0.269 0.000 2.393 74 A HA 0.622 4.942 4.320 0.000 0.000 0.306 74 A C -1.117 176.289 177.584 -0.297 0.000 1.050 74 A CA -0.473 51.606 52.037 0.070 0.000 0.724 74 A CB 1.152 20.151 19.000 -0.003 0.000 1.248 74 A HN 1.507 nan 8.150 nan 0.000 0.424 75 L N 2.069 122.785 121.223 -0.845 0.000 2.265 75 L HA 0.651 4.991 4.340 0.000 0.000 0.289 75 L C -0.232 176.333 176.870 -0.509 0.000 1.033 75 L CA 0.461 54.703 54.840 -0.998 0.000 0.814 75 L CB 1.316 42.333 42.059 -1.736 0.000 1.203 75 L HN 0.620 nan 8.230 nan 0.000 0.423 76 T N 6.572 120.933 114.554 -0.321 0.000 2.829 76 T HA 0.581 4.931 4.350 0.000 0.000 0.282 76 T C -0.044 174.509 174.700 -0.245 0.000 0.990 76 T CA -0.109 61.849 62.100 -0.236 0.000 1.028 76 T CB 0.790 69.560 68.868 -0.163 0.000 0.951 76 T HN 0.427 nan 8.240 nan 0.000 0.460 77 I N 3.104 123.506 120.570 -0.280 0.000 2.354 77 I HA 0.250 4.420 4.170 0.000 0.000 0.286 77 I C 0.144 176.088 176.117 -0.289 0.000 1.007 77 I CA -0.654 60.414 61.300 -0.386 0.000 1.167 77 I CB 1.391 39.121 38.000 -0.451 0.000 1.320 77 I HN 0.502 nan 8.210 nan 0.000 0.458 78 T N 4.653 119.046 114.554 -0.269 0.000 2.891 78 T HA 0.458 4.808 4.350 0.000 0.000 0.315 78 T C 0.601 175.195 174.700 -0.176 0.000 1.054 78 T CA -0.411 61.580 62.100 -0.182 0.000 0.958 78 T CB 0.686 69.470 68.868 -0.140 0.000 1.008 78 T HN 1.024 nan 8.240 nan 0.000 0.521 79 G N 2.670 111.380 108.800 -0.151 0.000 2.756 79 G HA2 0.104 4.064 3.960 0.000 0.000 0.272 79 G HA3 0.104 4.064 3.960 0.000 0.000 0.272 79 G C 0.123 174.935 174.900 -0.147 0.000 1.128 79 G CA -0.633 44.391 45.100 -0.126 0.000 1.145 79 G HN 1.098 nan 8.290 nan 0.000 0.545 80 A N 1.334 124.070 122.820 -0.139 0.000 2.540 80 A HA 0.557 4.877 4.320 0.000 0.000 0.239 80 A C 0.675 178.212 177.584 -0.079 0.000 1.061 80 A CA 0.446 52.404 52.037 -0.131 0.000 0.758 80 A CB 0.380 19.320 19.000 -0.101 0.000 0.991 80 A HN 0.633 nan 8.150 nan 0.000 0.502 81 Q N 0.699 120.465 119.800 -0.057 0.000 2.248 81 Q HA 0.324 4.664 4.340 0.000 0.000 0.263 81 Q C 1.440 177.450 176.000 0.016 0.000 1.007 81 Q CA 0.263 56.057 55.803 -0.015 0.000 0.877 81 Q CB 1.306 30.044 28.738 -0.000 0.000 1.315 81 Q HN 0.943 nan 8.270 nan 0.000 0.454 82 T N -2.097 112.467 114.554 0.017 0.000 2.833 82 T HA -0.173 4.177 4.350 0.000 0.000 0.269 82 T C 1.158 175.884 174.700 0.042 0.000 1.054 82 T CA 1.597 63.712 62.100 0.024 0.000 1.135 82 T CB 0.027 68.904 68.868 0.015 0.000 0.869 82 T HN 0.683 nan 8.240 nan 0.000 0.466 83 E N 1.436 121.667 120.200 0.052 0.000 2.347 83 E HA -0.130 4.220 4.350 0.000 0.000 0.196 83 E C 0.890 177.559 176.600 0.114 0.000 1.008 83 E CA 0.944 57.384 56.400 0.067 0.000 0.852 83 E CB -0.396 29.343 29.700 0.065 0.000 0.783 83 E HN 0.469 nan 8.360 nan 0.000 0.505 84 D N 1.697 122.190 120.400 0.154 0.000 2.363 84 D HA -0.072 4.568 4.640 0.000 0.000 0.220 84 D C 0.365 176.831 176.300 0.276 0.000 0.994 84 D CA 0.376 54.546 54.000 0.285 0.000 0.890 84 D CB -0.241 40.712 40.800 0.255 0.000 0.906 84 D HN 0.424 nan 8.370 nan 0.000 0.530 85 E N 0.698 120.989 120.200 0.150 0.000 2.491 85 E HA 0.238 4.588 4.350 0.000 0.000 0.250 85 E C -0.505 176.145 176.600 0.083 0.000 1.061 85 E CA -0.223 56.249 56.400 0.119 0.000 0.942 85 E CB 0.157 29.893 29.700 0.060 0.000 0.957 85 E HN 0.127 nan 8.360 nan 0.000 0.480 86 A N 4.255 127.135 122.820 0.101 0.000 2.410 86 A HA 0.405 4.725 4.320 0.000 0.000 0.300 86 A C -1.417 176.107 177.584 -0.100 0.000 1.077 86 A CA -0.872 51.118 52.037 -0.078 0.000 0.610 86 A CB 0.588 19.434 19.000 -0.258 0.000 1.371 86 A HN 0.534 nan 8.150 nan 0.000 0.510 87 I N 0.733 121.147 120.570 -0.260 0.000 2.336 87 I HA 0.423 4.593 4.170 0.000 0.000 0.292 87 I C -1.373 174.485 176.117 -0.432 0.000 0.991 87 I CA -0.252 60.889 61.300 -0.264 0.000 1.227 87 I CB 1.074 38.904 38.000 -0.282 0.000 1.366 87 I HN 0.524 nan 8.210 nan 0.000 0.466 88 Y N 6.084 126.289 120.300 -0.157 0.000 2.356 88 Y HA 0.440 4.990 4.550 0.000 0.000 0.334 88 Y C -0.449 175.440 175.900 -0.019 0.000 0.958 88 Y CA -0.567 57.560 58.100 0.045 0.000 1.196 88 Y CB 0.772 39.357 38.460 0.208 0.000 1.137 88 Y HN 0.311 nan 8.280 nan 0.000 0.485 89 F N 2.935 123.090 119.950 0.341 0.000 2.404 89 F HA 0.483 5.010 4.527 0.000 0.000 0.339 89 F C 0.634 176.527 175.800 0.155 0.000 1.105 89 F CA -1.026 57.137 58.000 0.271 0.000 1.087 89 F CB 0.744 39.917 39.000 0.289 0.000 1.143 89 F HN 0.519 nan 8.300 nan 0.000 0.491 90 c N 1.618 120.224 118.600 0.010 0.000 2.349 90 c HA 0.990 5.560 4.570 0.000 0.000 0.361 90 c C -0.288 173.656 174.090 -0.243 0.000 1.189 90 c CA -0.703 55.279 56.329 -0.578 0.000 2.155 90 c CB 0.665 42.321 42.510 -1.423 0.000 2.336 90 c HN 1.076 nan 8.230 nan 0.000 0.540 91 A N 2.543 125.119 122.820 -0.408 0.000 2.408 91 A HA 0.752 5.072 4.320 0.000 0.000 0.295 91 A C -1.098 176.287 177.584 -0.331 0.000 1.040 91 A CA -0.485 51.279 52.037 -0.457 0.000 0.707 91 A CB 0.726 19.239 19.000 -0.812 0.000 1.235 91 A HN 1.002 nan 8.150 nan 0.000 0.418 92 L N 2.403 123.465 121.223 -0.268 0.000 2.329 92 L HA 0.486 4.826 4.340 0.000 0.000 0.279 92 L C -0.280 176.399 176.870 -0.318 0.000 1.014 92 L CA -0.594 54.068 54.840 -0.296 0.000 0.814 92 L CB 1.723 43.545 42.059 -0.396 0.000 1.257 92 L HN 0.838 nan 8.230 nan 0.000 0.424 93 W N 2.953 123.990 121.300 -0.439 0.000 2.365 93 W HA 0.232 4.892 4.660 0.000 0.000 0.316 93 W C -0.902 175.306 176.519 -0.518 0.000 1.164 93 W CA -0.355 56.789 57.345 -0.335 0.000 1.204 93 W CB 1.110 30.507 29.460 -0.104 0.000 1.213 93 W HN 0.541 nan 8.180 nan 0.000 0.539 94 Y N 3.624 123.322 120.300 -1.003 0.000 2.584 94 Y HA 0.032 4.582 4.550 0.000 0.000 0.254 94 Y C 1.374 176.868 175.900 -0.677 0.000 1.177 94 Y CA 0.483 58.145 58.100 -0.732 0.000 1.216 94 Y CB 0.430 38.422 38.460 -0.781 0.000 1.172 94 Y HN 0.578 nan 8.280 nan 0.000 0.529 95 S N 0.057 115.179 115.700 -0.963 0.000 1.975 95 S HA -0.192 4.278 4.470 0.000 0.000 0.250 95 S C 0.632 175.144 174.600 -0.147 0.000 1.199 95 S CA 1.130 59.243 58.200 -0.144 0.000 1.263 95 S CB -1.222 61.972 63.200 -0.010 0.000 1.561 95 S HN 0.693 nan 8.310 nan 0.000 0.589 96 N N 0.826 119.133 118.700 -0.654 0.000 1.958 96 N HA 0.095 4.835 4.740 0.000 0.000 0.223 96 N C -0.404 174.829 175.510 -0.462 0.000 1.395 96 N CA 0.492 53.403 53.050 -0.231 0.000 0.737 96 N CB -0.083 38.403 38.487 -0.001 0.000 1.155 96 N HN 0.810 nan 8.380 nan 0.000 0.529 97 H N -1.403 116.837 119.070 -1.382 0.000 3.037 97 H HA 0.484 5.040 4.556 0.000 0.000 0.336 97 H C -2.013 172.953 175.328 -0.603 0.000 1.323 97 H CA -0.839 54.792 56.048 -0.695 0.000 1.159 97 H CB 0.926 30.523 29.762 -0.275 0.000 1.882 97 H HN -0.010 nan 8.280 nan 0.000 0.535 98 L N 2.080 123.324 121.223 0.036 0.000 2.309 98 L HA 0.511 4.851 4.340 0.000 0.000 0.282 98 L C -1.043 175.844 176.870 0.027 0.000 1.036 98 L CA -0.499 54.378 54.840 0.063 0.000 0.806 98 L CB 1.349 43.476 42.059 0.113 0.000 1.220 98 L HN 0.519 nan 8.230 nan 0.000 0.429 99 V N 5.363 125.252 119.914 -0.043 0.000 2.483 99 V HA 0.404 4.525 4.120 0.000 0.000 0.297 99 V C -0.412 175.633 176.094 -0.083 0.000 1.027 99 V CA -0.569 61.764 62.300 0.055 0.000 0.855 99 V CB 1.284 33.215 31.823 0.179 0.000 0.995 99 V HN 0.491 nan 8.190 nan 0.000 0.424 100 F N 2.446 122.432 119.950 0.060 0.000 2.399 100 F HA 0.628 5.155 4.527 0.000 0.000 0.342 100 F C 1.341 177.192 175.800 0.084 0.000 1.106 100 F CA 0.376 58.405 58.000 0.048 0.000 1.196 100 F CB 1.023 40.022 39.000 -0.002 0.000 1.163 100 F HN 0.613 nan 8.300 nan 0.000 0.547 101 G N 0.801 109.765 108.800 0.273 0.000 2.588 101 G HA2 0.356 4.317 3.960 0.000 0.000 0.278 101 G HA3 0.356 4.317 3.960 0.000 0.000 0.278 101 G C 1.052 176.148 174.900 0.327 0.000 1.307 101 G CA -0.261 44.975 45.100 0.225 0.000 1.016 101 G HN 0.877 nan 8.290 nan 0.000 0.503 102 G N -1.570 107.375 108.800 0.241 0.000 2.464 102 G HA2 0.451 4.411 3.960 0.000 0.000 0.217 102 G HA3 0.451 4.411 3.960 0.000 0.000 0.217 102 G C 0.968 176.026 174.900 0.264 0.000 1.138 102 G CA 1.018 46.269 45.100 0.251 0.000 0.793 102 G HN 2.027 nan 8.290 nan 0.000 0.539 103 G N -1.969 106.899 108.800 0.113 0.000 2.697 103 G HA2 0.173 4.133 3.960 0.000 0.000 0.686 103 G HA3 0.173 4.133 3.960 0.000 0.000 0.686 103 G C -0.630 174.186 174.900 -0.139 0.000 1.179 103 G CA -0.361 44.550 45.100 -0.315 0.000 0.765 103 G HN 0.540 nan 8.290 nan 0.000 0.649 104 T N 1.743 116.239 114.554 -0.096 0.000 2.792 104 T HA 0.512 4.862 4.350 0.000 0.000 0.280 104 T C 0.361 175.082 174.700 0.036 0.000 0.990 104 T CA -0.544 61.574 62.100 0.029 0.000 0.960 104 T CB 1.536 70.481 68.868 0.127 0.000 0.939 104 T HN 0.696 nan 8.240 nan 0.000 0.439 105 K N 3.826 124.241 120.400 0.025 0.000 2.273 105 K HA 0.363 4.683 4.320 0.000 0.000 0.287 105 K C -0.621 176.027 176.600 0.079 0.000 1.089 105 K CA -0.657 55.655 56.287 0.041 0.000 0.909 105 K CB 0.190 32.701 32.500 0.018 0.000 1.123 105 K HN 0.357 nan 8.250 nan 0.000 0.473 106 L N 4.619 125.930 121.223 0.145 0.000 2.265 106 L HA 0.295 4.635 4.340 0.000 0.000 0.288 106 L C -0.858 176.068 176.870 0.093 0.000 1.058 106 L CA 0.367 55.279 54.840 0.120 0.000 0.809 106 L CB 1.456 43.612 42.059 0.161 0.000 1.179 106 L HN 0.565 nan 8.230 nan 0.000 0.429 107 T N 4.633 119.218 114.554 0.051 0.000 2.795 107 T HA 0.500 4.850 4.350 0.000 0.000 0.282 107 T C -0.481 174.235 174.700 0.026 0.000 0.980 107 T CA -0.403 61.719 62.100 0.037 0.000 1.012 107 T CB 1.337 70.219 68.868 0.023 0.000 0.936 107 T HN 0.324 nan 8.240 nan 0.000 0.457 108 V N 5.466 125.396 119.914 0.027 0.000 2.328 108 V HA 0.329 4.449 4.120 0.000 0.000 0.278 108 V C 0.541 176.639 176.094 0.008 0.000 1.021 108 V CA -0.795 61.513 62.300 0.014 0.000 0.838 108 V CB 0.463 32.298 31.823 0.019 0.000 0.999 108 V HN 0.766 nan 8.190 nan 0.000 0.447 109 L N 0.000 121.224 121.223 0.001 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 109 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502