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 3kit_1_X 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 0.000 174.626 174.700 -0.123 0.000 1.109 3 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 3 T CB 0.000 68.829 68.868 -0.065 0.000 0.612 4 A N 0.151 122.856 122.820 -0.191 0.000 1.502 4 A HA -0.192 4.128 4.320 0.000 0.000 0.217 4 A C 0.668 177.962 177.584 -0.483 0.000 0.546 4 A CA 1.357 53.157 52.037 -0.396 0.000 1.126 4 A CB -2.481 16.162 19.000 -0.595 0.000 1.453 4 A HN 1.499 nan 8.150 nan 0.000 0.718 5 Y N 0.797 121.082 120.300 -0.025 0.000 2.658 5 Y HA 0.384 4.934 4.550 0.000 0.000 0.276 5 Y C 1.116 177.011 175.900 -0.008 0.000 1.167 5 Y CA 0.236 58.325 58.100 -0.018 0.000 1.230 5 Y CB 0.513 38.955 38.460 -0.030 0.000 1.144 5 Y HN 0.388 nan 8.280 nan 0.000 0.529 6 D N -1.147 119.274 120.400 0.034 0.000 2.441 6 D HA 0.070 4.710 4.640 0.000 0.000 0.210 6 D C 1.794 178.085 176.300 -0.016 0.000 1.102 6 D CA 0.489 54.490 54.000 0.002 0.000 0.840 6 D CB 0.789 41.555 40.800 -0.057 0.000 0.990 6 D HN 0.209 nan 8.370 nan 0.000 0.505 7 V N 0.772 120.687 119.914 0.002 0.000 2.500 7 V HA 0.003 4.123 4.120 0.000 0.000 0.243 7 V C 0.892 177.031 176.094 0.076 0.000 1.039 7 V CA 0.660 62.983 62.300 0.039 0.000 1.053 7 V CB 0.220 32.044 31.823 0.002 0.000 0.695 7 V HN 0.007 nan 8.190 nan 0.000 0.463 8 I N 0.603 121.210 120.570 0.063 0.000 2.352 8 I HA 0.186 4.356 4.170 0.000 0.000 0.290 8 I C 0.773 177.000 176.117 0.183 0.000 1.036 8 I CA 0.586 61.942 61.300 0.093 0.000 1.336 8 I CB 1.078 39.097 38.000 0.032 0.000 1.407 8 I HN 0.028 nan 8.210 nan 0.000 0.497 9 L N 5.022 126.390 121.223 0.242 0.000 2.262 9 L HA 0.559 4.899 4.340 0.000 0.000 0.197 9 L C 0.996 178.035 176.870 0.281 0.000 1.073 9 L CA 0.298 55.280 54.840 0.235 0.000 0.800 9 L CB -0.330 41.864 42.059 0.226 0.000 0.987 9 L HN 0.705 nan 8.230 nan 0.000 0.470 10 A N -0.818 122.233 122.820 0.386 0.000 2.534 10 A HA 0.818 5.138 4.320 0.000 0.000 0.300 10 A C -2.747 175.093 177.584 0.427 0.000 1.223 10 A CA -0.841 51.432 52.037 0.393 0.000 0.666 10 A CB 0.931 20.162 19.000 0.384 0.000 1.316 10 A HN -0.096 nan 8.150 nan 0.000 0.468 11 P HA 0.497 nan 4.420 nan 0.000 0.291 11 P C 0.989 178.239 177.300 -0.084 0.000 1.304 11 P CA 0.326 63.472 63.100 0.076 0.000 0.929 11 P CB 1.450 33.201 31.700 0.085 0.000 1.317 12 V N -0.601 119.121 119.914 -0.320 0.000 2.282 12 V HA -0.293 3.827 4.120 0.000 0.000 0.241 12 V C 1.448 177.395 176.094 -0.245 0.000 1.005 12 V CA 1.802 63.844 62.300 -0.430 0.000 1.033 12 V CB -2.386 29.165 31.823 -0.453 0.000 0.677 12 V HN 0.582 nan 8.190 nan 0.000 0.494 13 L N 0.553 121.668 121.223 -0.180 0.000 3.371 13 L HA -0.093 4.247 4.340 0.000 0.000 0.501 13 L C -0.073 176.629 176.870 -0.281 0.000 1.313 13 L CA 0.330 55.131 54.840 -0.065 0.000 0.898 13 L CB -1.981 40.157 42.059 0.131 0.000 1.769 13 L HN 1.197 nan 8.230 nan 0.000 0.816 14 S N -3.243 111.983 115.700 -0.789 0.000 2.535 14 S HA 0.500 4.970 4.470 0.000 0.000 0.272 14 S C 0.465 174.561 174.600 -0.840 0.000 1.149 14 S CA -0.397 57.453 58.200 -0.583 0.000 0.888 14 S CB 2.291 65.291 63.200 -0.333 0.000 1.110 14 S HN 0.213 nan 8.310 nan 0.000 0.463 15 E N 2.117 122.077 120.200 -0.400 0.000 2.149 15 E HA -0.297 4.053 4.350 0.000 0.000 0.215 15 E C 1.702 178.141 176.600 -0.267 0.000 1.055 15 E CA 2.491 58.774 56.400 -0.196 0.000 0.870 15 E CB -0.207 29.450 29.700 -0.073 0.000 0.764 15 E HN 0.742 nan 8.360 nan 0.000 0.463 16 K N -0.824 119.407 120.400 -0.280 0.000 2.097 16 K HA -0.156 4.164 4.320 0.000 0.000 0.206 16 K C 2.025 178.407 176.600 -0.362 0.000 1.049 16 K CA 1.327 57.459 56.287 -0.258 0.000 0.933 16 K CB -0.266 32.106 32.500 -0.214 0.000 0.717 16 K HN 0.216 nan 8.250 nan 0.000 0.442 17 A N 0.443 122.945 122.820 -0.530 0.000 1.877 17 A HA -0.156 4.164 4.320 0.000 0.000 0.216 17 A C 1.894 179.003 177.584 -0.791 0.000 1.186 17 A CA 1.347 52.996 52.037 -0.646 0.000 0.620 17 A CB -0.868 17.706 19.000 -0.710 0.000 0.822 17 A HN 0.390 nan 8.150 nan 0.000 0.443 18 Y N 0.006 119.940 120.300 -0.610 0.000 2.128 18 Y HA -0.115 4.435 4.550 0.000 0.000 0.284 18 Y C 2.927 178.538 175.900 -0.481 0.000 1.154 18 Y CA 0.229 57.935 58.100 -0.656 0.000 1.149 18 Y CB -1.410 36.970 38.460 -0.134 0.000 0.976 18 Y HN 0.308 nan 8.280 nan 0.000 0.505 19 A N 0.252 122.983 122.820 -0.148 0.000 2.093 19 A HA -0.173 4.147 4.320 0.000 0.000 0.222 19 A C 2.506 179.991 177.584 -0.166 0.000 1.162 19 A CA 1.831 53.800 52.037 -0.113 0.000 0.655 19 A CB -1.367 17.568 19.000 -0.108 0.000 0.805 19 A HN 0.503 nan 8.150 nan 0.000 0.461 20 G N -2.614 105.996 108.800 -0.317 0.000 2.939 20 G HA2 0.134 4.094 3.960 0.000 0.000 0.210 20 G HA3 0.134 4.094 3.960 0.000 0.000 0.210 20 G C 1.157 175.903 174.900 -0.257 0.000 1.160 20 G CA 0.203 45.134 45.100 -0.281 0.000 0.770 20 G HN 0.526 nan 8.290 nan 0.000 0.543 21 F N 1.517 121.308 119.950 -0.265 0.000 2.269 21 F HA -0.070 4.457 4.527 0.000 0.000 0.301 21 F C 2.970 178.634 175.800 -0.227 0.000 1.082 21 F CA 0.192 57.962 58.000 -0.384 0.000 1.360 21 F CB 0.181 39.008 39.000 -0.287 0.000 1.041 21 F HN 0.261 nan 8.300 nan 0.000 0.512 22 A N 0.346 123.192 122.820 0.042 0.000 1.837 22 A HA -0.200 4.120 4.320 0.000 0.000 0.216 22 A C 1.079 178.676 177.584 0.020 0.000 1.210 22 A CA 1.322 53.373 52.037 0.024 0.000 0.632 22 A CB -0.868 18.135 19.000 0.006 0.000 0.843 22 A HN 0.292 nan 8.150 nan 0.000 0.448 23 E N -1.336 118.866 120.200 0.003 0.000 2.421 23 E HA 0.427 4.777 4.350 0.000 0.000 0.253 23 E C 0.817 177.445 176.600 0.047 0.000 1.277 23 E CA 0.357 56.771 56.400 0.023 0.000 0.968 23 E CB 0.115 29.820 29.700 0.008 0.000 1.040 23 E HN 0.365 nan 8.360 nan 0.000 0.512 24 G N 0.990 109.851 108.800 0.102 0.000 3.180 24 G HA2 -0.006 3.954 3.960 0.000 0.000 0.252 24 G HA3 -0.006 3.954 3.960 0.000 0.000 0.252 24 G C -0.423 174.610 174.900 0.222 0.000 0.871 24 G CA 0.027 45.261 45.100 0.223 0.000 1.979 24 G HN 0.124 nan 8.290 nan 0.000 0.624 25 K N 1.383 121.817 120.400 0.057 0.000 2.478 25 K HA 0.283 4.603 4.320 0.000 0.000 0.236 25 K C -1.288 175.219 176.600 -0.155 0.000 1.021 25 K CA -0.539 55.746 56.287 -0.003 0.000 1.010 25 K CB 1.070 33.520 32.500 -0.084 0.000 1.331 25 K HN 0.296 nan 8.250 nan 0.000 0.470 26 Y N 0.642 120.937 120.300 -0.007 0.000 2.331 26 Y HA 0.236 4.786 4.550 -0.000 0.000 0.338 26 Y C 0.890 176.646 175.900 -0.241 0.000 0.992 26 Y CA -0.941 57.089 58.100 -0.116 0.000 1.121 26 Y CB 1.752 40.190 38.460 -0.037 0.000 1.184 26 Y HN 0.327 nan 8.280 nan 0.000 0.469 27 T N 1.724 116.064 114.554 -0.357 0.000 2.855 27 T HA 0.815 5.165 4.350 0.000 0.000 0.281 27 T C -1.046 173.361 174.700 -0.488 0.000 1.007 27 T CA -0.489 61.439 62.100 -0.287 0.000 1.009 27 T CB 0.438 69.102 68.868 -0.339 0.000 0.983 27 T HN 0.268 nan 8.240 nan 0.000 0.455 28 F N 0.798 120.635 119.950 -0.188 0.000 2.603 28 F HA 0.590 5.117 4.527 -0.000 0.000 0.317 28 F C -0.608 175.097 175.800 -0.158 0.000 1.066 28 F CA -1.715 56.197 58.000 -0.147 0.000 0.941 28 F CB 1.400 40.397 39.000 -0.005 0.000 1.291 28 F HN 0.625 nan 8.300 nan 0.000 0.472 29 W N 2.663 124.100 121.300 0.229 0.000 2.311 29 W HA 0.576 5.236 4.660 0.000 0.000 0.310 29 W C -0.168 176.441 176.519 0.150 0.000 1.274 29 W CA -0.604 56.821 57.345 0.133 0.000 1.215 29 W CB 1.108 30.630 29.460 0.105 0.000 1.227 29 W HN 0.406 nan 8.180 nan 0.000 0.523 30 V N 0.372 120.501 119.914 0.359 0.000 3.181 30 V HA 0.469 4.589 4.120 0.000 0.000 0.314 30 V C -0.474 175.756 176.094 0.227 0.000 1.173 30 V CA -1.272 61.170 62.300 0.237 0.000 1.052 30 V CB 1.266 33.174 31.823 0.142 0.000 1.123 30 V HN 0.469 nan 8.190 nan 0.000 0.454 31 H N 2.939 122.058 119.070 0.081 0.000 2.929 31 H HA 0.369 4.925 4.556 0.000 0.000 0.317 31 H C -1.722 173.633 175.328 0.045 0.000 1.031 31 H CA -1.293 54.790 56.048 0.059 0.000 1.466 31 H CB 1.397 31.185 29.762 0.042 0.000 1.482 31 H HN 0.477 nan 8.280 nan 0.000 0.561 32 P HA -0.217 nan 4.420 nan 0.000 0.217 32 P C 0.590 177.748 177.300 -0.237 0.000 1.148 32 P CA 1.359 64.336 63.100 -0.205 0.000 0.828 32 P CB 0.418 32.055 31.700 -0.106 0.000 0.783 33 K N -0.547 119.535 120.400 -0.529 0.000 2.418 33 K HA 0.189 4.509 4.320 0.000 0.000 0.195 33 K C 1.344 177.908 176.600 -0.058 0.000 1.035 33 K CA -0.025 56.120 56.287 -0.237 0.000 1.003 33 K CB -0.566 31.806 32.500 -0.213 0.000 0.793 33 K HN 0.102 nan 8.250 nan 0.000 0.494 34 A N 1.501 124.304 122.820 -0.029 0.000 2.577 34 A HA 0.091 4.412 4.320 0.000 0.000 0.233 34 A C 0.266 177.860 177.584 0.016 0.000 1.076 34 A CA 0.569 52.634 52.037 0.046 0.000 0.767 34 A CB 0.074 19.109 19.000 0.059 0.000 1.017 34 A HN 0.199 nan 8.150 nan 0.000 0.511 35 T N 0.968 115.534 114.554 0.019 0.000 2.932 35 T HA 0.357 4.707 4.350 0.000 0.000 0.289 35 T C 1.116 175.819 174.700 0.004 0.000 1.039 35 T CA -0.849 61.258 62.100 0.012 0.000 1.024 35 T CB 1.606 70.482 68.868 0.014 0.000 1.090 35 T HN 0.612 nan 8.240 nan 0.000 0.496 36 K N 0.921 121.323 120.400 0.004 0.000 2.103 36 K HA -0.099 4.221 4.320 0.000 0.000 0.207 36 K C 2.154 178.753 176.600 -0.002 0.000 1.048 36 K CA 1.552 57.840 56.287 0.001 0.000 0.930 36 K CB -0.455 32.048 32.500 0.004 0.000 0.716 36 K HN 0.521 nan 8.250 nan 0.000 0.444 37 T N 1.395 115.949 114.554 -0.000 0.000 2.732 37 T HA -0.090 4.260 4.350 0.000 0.000 0.261 37 T C 1.761 176.455 174.700 -0.010 0.000 1.040 37 T CA 1.125 63.223 62.100 -0.004 0.000 1.145 37 T CB -0.067 68.800 68.868 -0.001 0.000 0.866 37 T HN 0.330 nan 8.240 nan 0.000 0.427 38 E N 0.544 120.740 120.200 -0.006 0.000 2.085 38 E HA -0.130 4.220 4.350 0.000 0.000 0.194 38 E C 2.207 178.792 176.600 -0.025 0.000 0.994 38 E CA 0.920 57.313 56.400 -0.011 0.000 0.801 38 E CB -0.186 29.517 29.700 0.006 0.000 0.743 38 E HN 0.317 nan 8.360 nan 0.000 0.453 39 I N 1.723 122.281 120.570 -0.021 0.000 2.069 39 I HA -0.336 3.834 4.170 0.000 0.000 0.237 39 I C 2.498 178.581 176.117 -0.057 0.000 1.053 39 I CA 1.564 62.839 61.300 -0.041 0.000 1.311 39 I CB -1.300 36.683 38.000 -0.029 0.000 1.030 39 I HN 0.149 nan 8.210 nan 0.000 0.398 40 K N 1.613 121.992 120.400 -0.036 0.000 1.990 40 K HA -0.269 4.051 4.320 0.000 0.000 0.225 40 K C 1.737 178.317 176.600 -0.033 0.000 1.053 40 K CA 2.634 58.903 56.287 -0.030 0.000 0.982 40 K CB -0.506 31.986 32.500 -0.014 0.000 0.734 40 K HN 0.417 nan 8.250 nan 0.000 0.448 41 N N 0.107 118.788 118.700 -0.031 0.000 2.417 41 N HA -0.180 4.561 4.740 0.000 0.000 0.187 41 N C 1.636 177.113 175.510 -0.054 0.000 1.027 41 N CA 0.618 53.647 53.050 -0.036 0.000 0.891 41 N CB -0.106 38.359 38.487 -0.037 0.000 0.956 41 N HN 0.391 nan 8.380 nan 0.000 0.442 42 A N 0.654 123.435 122.820 -0.066 0.000 1.878 42 A HA 0.018 4.338 4.320 0.000 0.000 0.213 42 A C 2.419 179.985 177.584 -0.030 0.000 1.192 42 A CA 0.541 52.524 52.037 -0.090 0.000 0.619 42 A CB -0.489 18.453 19.000 -0.097 0.000 0.837 42 A HN 0.051 nan 8.150 nan 0.000 0.446 43 V N 0.269 120.152 119.914 -0.052 0.000 2.295 43 V HA -0.279 3.841 4.120 0.000 0.000 0.246 43 V C 2.420 178.598 176.094 0.140 0.000 1.049 43 V CA 2.300 64.594 62.300 -0.011 0.000 1.024 43 V CB -0.900 30.788 31.823 -0.224 0.000 0.648 43 V HN 0.650 nan 8.190 nan 0.000 0.447 44 E N 0.213 120.438 120.200 0.041 0.000 2.130 44 E HA -0.224 4.126 4.350 0.000 0.000 0.196 44 E C 1.746 178.381 176.600 0.059 0.000 0.998 44 E CA 1.819 58.247 56.400 0.047 0.000 0.806 44 E CB -0.084 29.623 29.700 0.011 0.000 0.738 44 E HN 0.765 nan 8.360 nan 0.000 0.459 45 T N -3.459 111.113 114.554 0.031 0.000 3.258 45 T HA 0.585 4.935 4.350 0.000 0.000 0.259 45 T C 0.329 175.050 174.700 0.034 0.000 0.963 45 T CA 0.107 62.214 62.100 0.012 0.000 0.919 45 T CB 1.174 70.017 68.868 -0.041 0.000 1.110 45 T HN 0.102 nan 8.240 nan 0.000 0.550 46 A N 0.304 123.165 122.820 0.068 0.000 2.295 46 A HA 0.573 4.893 4.320 0.000 0.000 0.193 46 A C 0.476 177.736 177.584 -0.541 0.000 1.512 46 A CA -0.300 51.687 52.037 -0.084 0.000 1.103 46 A CB 0.330 19.315 19.000 -0.025 0.000 1.331 46 A HN 0.476 nan 8.150 nan 0.000 0.501 47 F N 0.576 120.536 119.950 0.017 0.000 2.815 47 F HA 0.372 4.899 4.527 0.000 0.000 0.335 47 F C 0.456 176.245 175.800 -0.019 0.000 1.179 47 F CA -0.860 57.137 58.000 -0.006 0.000 1.204 47 F CB 0.211 39.194 39.000 -0.029 0.000 1.050 47 F HN -0.031 nan 8.300 nan 0.000 0.510 48 K N 1.758 122.217 120.400 0.097 0.000 3.491 48 K HA -0.172 4.148 4.320 0.000 0.000 0.271 48 K C 0.023 176.661 176.600 0.063 0.000 0.852 48 K CA 0.708 57.031 56.287 0.060 0.000 0.651 48 K CB -1.160 31.358 32.500 0.030 0.000 1.568 48 K HN 0.381 nan 8.250 nan 0.000 0.452 49 V N -3.292 116.666 119.914 0.073 0.000 3.184 49 V HA 0.587 4.707 4.120 0.000 0.000 0.308 49 V C -0.330 175.781 176.094 0.029 0.000 1.243 49 V CA -0.964 61.360 62.300 0.040 0.000 1.058 49 V CB 2.106 33.938 31.823 0.016 0.000 1.183 49 V HN 0.186 nan 8.190 nan 0.000 0.471 50 K N 0.596 121.008 120.400 0.020 0.000 2.502 50 K HA 0.659 4.979 4.320 0.000 0.000 0.254 50 K C -1.619 174.991 176.600 0.018 0.000 0.947 50 K CA -0.523 55.774 56.287 0.018 0.000 0.834 50 K CB 1.955 34.466 32.500 0.018 0.000 1.112 50 K HN 0.675 nan 8.250 nan 0.000 0.427 51 V N 4.627 124.550 119.914 0.014 0.000 2.498 51 V HA 0.119 4.239 4.120 0.000 0.000 0.279 51 V C 0.961 177.067 176.094 0.019 0.000 1.048 51 V CA -0.473 61.838 62.300 0.018 0.000 0.967 51 V CB 1.372 33.200 31.823 0.008 0.000 0.988 51 V HN 0.674 nan 8.190 nan 0.000 0.473 52 V N 3.276 123.206 119.914 0.027 0.000 3.263 52 V HA 0.247 4.367 4.120 0.000 0.000 0.248 52 V C 0.578 176.685 176.094 0.021 0.000 1.145 52 V CA 0.811 63.124 62.300 0.023 0.000 1.107 52 V CB 0.099 31.938 31.823 0.027 0.000 0.797 52 V HN 0.876 nan 8.190 nan 0.000 0.467 53 K N 0.249 120.664 120.400 0.025 0.000 2.542 53 K HA 0.596 4.916 4.320 0.000 0.000 0.259 53 K C -2.103 174.510 176.600 0.023 0.000 0.932 53 K CA -0.350 55.949 56.287 0.020 0.000 0.820 53 K CB 2.851 35.362 32.500 0.019 0.000 1.345 53 K HN -0.065 nan 8.250 nan 0.000 0.432 54 V N 2.714 122.637 119.914 0.016 0.000 2.588 54 V HA 0.471 4.591 4.120 0.000 0.000 0.304 54 V C -0.684 175.415 176.094 0.008 0.000 1.042 54 V CA -0.920 61.389 62.300 0.015 0.000 0.877 54 V CB 1.770 33.598 31.823 0.009 0.000 0.996 54 V HN 0.797 nan 8.190 nan 0.000 0.425 55 N N 1.905 120.608 118.700 0.005 0.000 2.258 55 N HA 0.771 5.511 4.740 0.000 0.000 0.299 55 N C -0.855 174.648 175.510 -0.012 0.000 1.047 55 N CA -0.504 52.543 53.050 -0.005 0.000 0.814 55 N CB 2.832 41.311 38.487 -0.013 0.000 1.413 55 N HN 0.856 nan 8.380 nan 0.000 0.478 56 T N -0.602 113.944 114.554 -0.014 0.000 2.906 56 T HA 0.743 5.093 4.350 0.000 0.000 0.295 56 T C -1.201 173.484 174.700 -0.024 0.000 1.075 56 T CA -0.821 61.261 62.100 -0.029 0.000 1.005 56 T CB 1.608 70.452 68.868 -0.040 0.000 1.136 56 T HN 0.281 nan 8.240 nan 0.000 0.498 57 L N -1.039 120.156 121.223 -0.046 0.000 2.592 57 L HA 0.509 4.849 4.340 0.000 0.000 0.258 57 L C -0.971 175.887 176.870 -0.021 0.000 0.926 57 L CA -0.926 53.913 54.840 -0.001 0.000 0.885 57 L CB 0.220 42.290 42.059 0.018 0.000 1.380 57 L HN 0.892 nan 8.230 nan 0.000 0.415 58 H N 1.421 120.523 119.070 0.053 0.000 2.690 58 H HA 0.534 5.090 4.556 -0.000 0.000 0.365 58 H C -0.570 174.810 175.328 0.087 0.000 1.142 58 H CA 0.029 56.117 56.048 0.067 0.000 1.417 58 H CB 2.601 32.384 29.762 0.036 0.000 1.446 58 H HN 0.485 nan 8.280 nan 0.000 0.599 59 V N 4.630 124.672 119.914 0.213 0.000 2.315 59 V HA 0.093 4.213 4.120 0.000 0.000 0.265 59 V C 0.524 176.683 176.094 0.108 0.000 1.019 59 V CA -0.540 61.864 62.300 0.174 0.000 0.824 59 V CB 0.548 32.530 31.823 0.265 0.000 1.072 59 V HN 0.636 nan 8.190 nan 0.000 0.448 60 R N 2.585 123.139 120.500 0.091 0.000 2.485 60 R HA 0.100 4.440 4.340 0.000 0.000 0.304 60 R C 0.930 177.246 176.300 0.027 0.000 0.934 60 R CA 0.687 56.817 56.100 0.050 0.000 1.102 60 R CB 0.343 30.665 30.300 0.036 0.000 0.906 60 R HN 0.805 nan 8.270 nan 0.000 0.407 61 G N 3.985 112.788 108.800 0.007 0.000 2.441 61 G HA2 0.022 3.982 3.960 0.000 0.000 0.243 61 G HA3 0.022 3.982 3.960 0.000 0.000 0.243 61 G C -0.573 174.323 174.900 -0.006 0.000 1.281 61 G CA -0.527 44.563 45.100 -0.016 0.000 0.854 61 G HN 0.564 nan 8.290 nan 0.000 0.560 62 K N 0.903 121.297 120.400 -0.009 0.000 2.270 62 K HA 0.162 4.482 4.320 0.000 0.000 0.276 62 K C 0.203 176.802 176.600 -0.002 0.000 1.023 62 K CA -0.090 56.196 56.287 -0.002 0.000 0.955 62 K CB 1.003 33.503 32.500 -0.000 0.000 0.975 62 K HN 0.589 nan 8.250 nan 0.000 0.471 63 K N 3.009 123.410 120.400 0.002 0.000 2.248 63 K HA 0.302 4.622 4.320 0.000 0.000 0.281 63 K C -0.638 175.966 176.600 0.007 0.000 1.054 63 K CA -0.574 55.715 56.287 0.004 0.000 0.903 63 K CB 1.146 33.649 32.500 0.006 0.000 1.077 63 K HN 0.292 nan 8.250 nan 0.000 0.474 64 K N 2.045 122.451 120.400 0.009 0.000 2.395 64 K HA 0.387 4.707 4.320 0.000 0.000 0.247 64 K C -1.024 175.590 176.600 0.024 0.000 0.973 64 K CA -1.131 55.164 56.287 0.013 0.000 0.828 64 K CB 2.406 34.911 32.500 0.009 0.000 1.272 64 K HN 0.639 nan 8.250 nan 0.000 0.439 65 R N 2.621 123.138 120.500 0.029 0.000 2.621 65 R HA 0.485 4.825 4.340 0.000 0.000 0.292 65 R C -1.734 174.599 176.300 0.055 0.000 0.969 65 R CA -0.715 55.413 56.100 0.047 0.000 0.887 65 R CB 1.127 31.448 30.300 0.036 0.000 1.180 65 R HN 0.634 nan 8.270 nan 0.000 0.450 66 L N 5.238 126.514 121.223 0.088 0.000 2.325 66 L HA 0.567 4.907 4.340 0.000 0.000 0.281 66 L C 0.344 177.316 176.870 0.170 0.000 1.004 66 L CA 0.497 55.393 54.840 0.093 0.000 0.823 66 L CB 1.362 43.459 42.059 0.064 0.000 1.236 66 L HN 1.090 nan 8.230 nan 0.000 0.415 67 G N 4.833 113.709 108.800 0.126 0.000 2.547 67 G HA2 -0.414 3.546 3.960 0.000 0.000 0.271 67 G HA3 -0.414 3.546 3.960 0.000 0.000 0.271 67 G C 0.288 175.221 174.900 0.055 0.000 1.209 67 G CA 0.645 45.829 45.100 0.141 0.000 0.959 67 G HN 1.061 nan 8.290 nan 0.000 0.563 68 R N -0.466 119.976 120.500 -0.097 0.000 2.317 68 R HA 0.378 4.718 4.340 0.000 0.000 0.208 68 R C 0.338 176.425 176.300 -0.356 0.000 0.914 68 R CA 0.523 56.459 56.100 -0.274 0.000 1.060 68 R CB -0.322 29.745 30.300 -0.387 0.000 1.015 68 R HN 0.497 nan 8.270 nan 0.000 0.498 69 Y N 0.895 121.194 120.300 -0.002 0.000 2.452 69 Y HA 0.330 4.880 4.550 -0.000 0.000 0.348 69 Y C -0.013 175.886 175.900 -0.003 0.000 0.985 69 Y CA -1.257 56.842 58.100 -0.002 0.000 1.214 69 Y CB 0.639 39.097 38.460 -0.002 0.000 1.136 69 Y HN -0.064 nan 8.280 nan 0.000 0.523 70 L N 3.535 124.814 121.223 0.094 0.000 2.305 70 L HA 0.704 5.044 4.340 0.000 0.000 0.281 70 L C 0.635 177.542 176.870 0.062 0.000 1.085 70 L CA 0.388 55.263 54.840 0.058 0.000 0.813 70 L CB 0.742 42.815 42.059 0.023 0.000 1.157 70 L HN 0.883 nan 8.230 nan 0.000 0.436 71 G N 3.033 111.860 108.800 0.046 0.000 2.788 71 G HA2 0.655 4.615 3.960 0.000 0.000 0.293 71 G HA3 0.655 4.615 3.960 0.000 0.000 0.293 71 G C -1.740 173.170 174.900 0.017 0.000 1.392 71 G CA -0.626 44.493 45.100 0.032 0.000 0.810 71 G HN 0.418 nan 8.290 nan 0.000 0.508 72 K N -0.378 120.027 120.400 0.009 0.000 2.477 72 K HA 0.558 4.878 4.320 0.000 0.000 0.255 72 K C -0.663 175.932 176.600 -0.008 0.000 0.952 72 K CA -0.779 55.508 56.287 0.001 0.000 0.826 72 K CB 2.989 35.489 32.500 0.000 0.000 1.331 72 K HN 0.353 nan 8.250 nan 0.000 0.437 73 R N 2.049 122.539 120.500 -0.017 0.000 2.404 73 R HA 0.307 4.647 4.340 0.000 0.000 0.291 73 R C -2.214 174.062 176.300 -0.039 0.000 1.025 73 R CA -1.891 54.190 56.100 -0.033 0.000 0.991 73 R CB 0.564 30.837 30.300 -0.045 0.000 1.053 73 R HN 0.458 nan 8.270 nan 0.000 0.479 74 P HA -0.137 nan 4.420 nan 0.000 0.264 74 P C -1.001 176.267 177.300 -0.054 0.000 1.173 74 P CA 0.421 63.494 63.100 -0.044 0.000 0.761 74 P CB 0.491 32.159 31.700 -0.053 0.000 0.794 75 D N 2.358 122.744 120.400 -0.023 0.000 2.345 75 D HA 0.322 4.962 4.640 0.000 0.000 0.247 75 D C 0.656 176.951 176.300 -0.008 0.000 1.108 75 D CA 0.241 54.241 54.000 -0.000 0.000 0.894 75 D CB 0.609 41.429 40.800 0.035 0.000 1.203 75 D HN 0.272 nan 8.370 nan 0.000 0.430 76 R N 0.948 121.448 120.500 -0.001 0.000 2.922 76 R HA 0.664 5.004 4.340 0.000 0.000 0.256 76 R C -0.692 175.673 176.300 0.109 0.000 1.138 76 R CA -1.065 55.034 56.100 -0.002 0.000 0.995 76 R CB 1.491 31.652 30.300 -0.232 0.000 1.226 76 R HN 0.236 nan 8.270 nan 0.000 0.481 77 K N 0.840 121.337 120.400 0.161 0.000 2.469 77 K HA 0.423 4.743 4.320 0.000 0.000 0.254 77 K C -1.709 175.050 176.600 0.264 0.000 0.939 77 K CA -0.877 55.448 56.287 0.064 0.000 0.812 77 K CB 1.660 34.051 32.500 -0.182 0.000 1.301 77 K HN 0.652 nan 8.250 nan 0.000 0.433 78 K N 1.327 121.795 120.400 0.115 0.000 2.464 78 K HA 0.766 5.086 4.320 0.000 0.000 0.253 78 K C -1.767 174.806 176.600 -0.045 0.000 0.933 78 K CA -1.008 55.285 56.287 0.010 0.000 0.801 78 K CB 2.198 34.512 32.500 -0.310 0.000 1.271 78 K HN 0.489 nan 8.250 nan 0.000 0.430 79 A N 3.485 126.296 122.820 -0.015 0.000 2.374 79 A HA 0.633 4.953 4.320 0.000 0.000 0.317 79 A C -0.935 176.667 177.584 0.029 0.000 1.094 79 A CA -1.013 51.030 52.037 0.010 0.000 0.765 79 A CB 1.272 20.297 19.000 0.042 0.000 1.268 79 A HN 0.839 nan 8.150 nan 0.000 0.438 80 I N 2.705 123.280 120.570 0.009 0.000 2.420 80 I HA 0.574 4.744 4.170 0.000 0.000 0.282 80 I C -0.883 175.270 176.117 0.061 0.000 1.019 80 I CA -0.567 60.739 61.300 0.009 0.000 1.130 80 I CB 0.916 38.868 38.000 -0.080 0.000 1.262 80 I HN 0.426 nan 8.210 nan 0.000 0.454 81 V N 4.600 124.602 119.914 0.146 0.000 2.567 81 V HA 0.504 4.624 4.120 0.000 0.000 0.289 81 V C -0.034 176.147 176.094 0.145 0.000 1.049 81 V CA -0.582 61.796 62.300 0.131 0.000 0.969 81 V CB 1.233 33.137 31.823 0.135 0.000 0.995 81 V HN 0.853 nan 8.190 nan 0.000 0.471 82 Q N 3.635 123.492 119.800 0.096 0.000 2.431 82 Q HA 0.504 4.844 4.340 0.000 0.000 0.249 82 Q C -0.622 175.431 176.000 0.089 0.000 1.025 82 Q CA -0.500 55.361 55.803 0.098 0.000 0.835 82 Q CB 1.082 29.855 28.738 0.058 0.000 1.207 82 Q HN 0.944 nan 8.270 nan 0.000 0.490 83 V N 1.814 121.801 119.914 0.122 0.000 2.715 83 V HA 0.665 4.785 4.120 0.000 0.000 0.299 83 V C 0.620 176.757 176.094 0.072 0.000 1.054 83 V CA -0.724 61.625 62.300 0.081 0.000 1.077 83 V CB 0.337 32.202 31.823 0.071 0.000 0.972 83 V HN 0.874 nan 8.190 nan 0.000 0.484 84 A N 6.055 128.903 122.820 0.048 0.000 2.587 84 A HA 0.296 4.616 4.320 0.000 0.000 0.235 84 A C -1.415 176.197 177.584 0.048 0.000 1.044 84 A CA -0.560 51.501 52.037 0.041 0.000 0.754 84 A CB -0.809 18.209 19.000 0.030 0.000 0.968 84 A HN 0.926 nan 8.150 nan 0.000 0.509 85 P HA 0.049 nan 4.420 nan 0.000 0.259 85 P C 1.022 178.346 177.300 0.041 0.000 1.163 85 P CA 1.630 64.755 63.100 0.042 0.000 0.760 85 P CB 0.387 32.106 31.700 0.031 0.000 0.762 86 G N 2.704 111.533 108.800 0.048 0.000 2.399 86 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 86 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 86 G C 0.191 175.121 174.900 0.050 0.000 1.096 86 G CA -0.258 44.868 45.100 0.043 0.000 0.650 86 G HN 0.598 nan 8.290 nan 0.000 0.512 87 Q N 1.219 121.050 119.800 0.051 0.000 2.584 87 Q HA 0.508 4.848 4.340 0.000 0.000 0.235 87 Q C 0.297 176.340 176.000 0.071 0.000 1.079 87 Q CA 0.794 56.625 55.803 0.047 0.000 0.977 87 Q CB 0.438 29.196 28.738 0.033 0.000 1.293 87 Q HN 0.756 nan 8.270 nan 0.000 0.553 88 K N -0.815 119.610 120.400 0.043 0.000 2.597 88 K HA 0.509 4.829 4.320 0.000 0.000 0.282 88 K C -1.423 175.135 176.600 -0.069 0.000 0.975 88 K CA -0.779 55.548 56.287 0.067 0.000 0.867 88 K CB 0.956 33.529 32.500 0.122 0.000 1.465 88 K HN 0.439 nan 8.250 nan 0.000 0.417 89 I N 3.152 123.575 120.570 -0.243 0.000 2.388 89 I HA 0.095 4.265 4.170 0.000 0.000 0.281 89 I C 0.920 177.028 176.117 -0.015 0.000 1.046 89 I CA -0.656 60.500 61.300 -0.240 0.000 1.187 89 I CB 1.339 38.907 38.000 -0.720 0.000 1.351 89 I HN 0.668 nan 8.210 nan 0.000 0.472 90 E N 4.363 124.587 120.200 0.040 0.000 2.065 90 E HA -0.280 4.070 4.350 0.000 0.000 0.201 90 E C 2.246 178.877 176.600 0.051 0.000 1.016 90 E CA 1.661 58.083 56.400 0.035 0.000 0.818 90 E CB -0.349 29.373 29.700 0.036 0.000 0.749 90 E HN 0.773 nan 8.360 nan 0.000 0.453 91 A N 0.792 123.691 122.820 0.131 0.000 2.159 91 A HA -0.174 4.146 4.320 0.000 0.000 0.222 91 A C 2.042 179.708 177.584 0.137 0.000 1.163 91 A CA 1.279 53.420 52.037 0.173 0.000 0.664 91 A CB -0.497 18.714 19.000 0.351 0.000 0.803 91 A HN 0.233 nan 8.150 nan 0.000 0.470 92 L N -1.221 120.047 121.223 0.076 0.000 3.014 92 L HA 0.166 4.506 4.340 0.000 0.000 0.263 92 L C 1.035 177.695 176.870 -0.351 0.000 1.207 92 L CA -0.121 54.714 54.840 -0.009 0.000 1.017 92 L CB 0.212 42.373 42.059 0.169 0.000 1.360 92 L HN 0.166 nan 8.230 nan 0.000 0.560 93 E N 0.737 120.790 120.200 -0.246 0.000 2.478 93 E HA 0.115 4.465 4.350 0.000 0.000 0.194 93 E C 1.158 177.620 176.600 -0.230 0.000 1.045 93 E CA 0.100 56.304 56.400 -0.326 0.000 0.868 93 E CB 0.409 30.001 29.700 -0.180 0.000 0.885 93 E HN 0.373 nan 8.360 nan 0.000 0.505 94 G N 0.000 108.712 108.800 -0.146 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 45.037 45.100 -0.106 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925