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 3mgq_1_G DATA FIRST_RESID 13 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.604 176.600 0.007 0.000 0.988 13 K CA 0.000 56.291 56.287 0.006 0.000 0.838 13 K CB 0.000 32.504 32.500 0.007 0.000 1.064 14 A N 2.386 125.211 122.820 0.008 0.000 1.889 14 A HA 0.112 4.432 4.320 -0.000 0.000 0.209 14 A C 0.036 177.626 177.584 0.010 0.000 1.315 14 A CA 1.179 53.221 52.037 0.008 0.000 0.611 14 A CB -0.072 18.934 19.000 0.009 0.000 0.950 14 A HN 0.427 nan 8.150 nan 0.000 0.477 15 K N 1.005 121.412 120.400 0.012 0.000 2.221 15 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 15 K C -0.557 176.054 176.600 0.018 0.000 0.944 15 K CA -0.185 56.111 56.287 0.014 0.000 0.823 15 K CB 1.224 33.732 32.500 0.014 0.000 1.113 15 K HN 0.631 nan 8.250 nan 0.000 0.431 16 T N -0.049 114.516 114.554 0.019 0.000 2.934 16 T HA 0.083 4.433 4.350 -0.000 0.000 0.306 16 T C 1.300 176.018 174.700 0.031 0.000 1.042 16 T CA -0.124 61.991 62.100 0.025 0.000 1.145 16 T CB 0.615 69.498 68.868 0.025 0.000 0.982 16 T HN 0.469 nan 8.240 nan 0.000 0.544 17 R N 1.813 122.336 120.500 0.038 0.000 2.139 17 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 17 R C 2.775 179.102 176.300 0.045 0.000 1.145 17 R CA 1.523 57.650 56.100 0.044 0.000 0.976 17 R CB -0.577 29.759 30.300 0.060 0.000 0.866 17 R HN 0.718 nan 8.270 nan 0.000 0.449 18 S N 0.607 116.337 115.700 0.050 0.000 2.353 18 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 18 S C 2.101 176.727 174.600 0.042 0.000 1.035 18 S CA 1.917 60.150 58.200 0.056 0.000 1.025 18 S CB -0.188 63.050 63.200 0.063 0.000 0.902 18 S HN 0.514 nan 8.310 nan 0.000 0.440 19 S N 1.916 117.636 115.700 0.034 0.000 2.428 19 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 19 S C 1.724 176.336 174.600 0.020 0.000 1.014 19 S CA 0.349 58.565 58.200 0.026 0.000 0.957 19 S CB -0.345 62.868 63.200 0.022 0.000 0.784 19 S HN 0.397 nan 8.310 nan 0.000 0.499 20 R N 1.680 122.192 120.500 0.021 0.000 2.096 20 R HA 0.064 4.404 4.340 -0.000 0.000 0.235 20 R C 2.378 178.684 176.300 0.011 0.000 1.127 20 R CA 1.399 57.508 56.100 0.016 0.000 0.968 20 R CB -0.599 29.713 30.300 0.019 0.000 0.861 20 R HN 0.577 nan 8.270 nan 0.000 0.440 21 A N -0.113 122.715 122.820 0.014 0.000 2.195 21 A HA 0.259 4.579 4.320 -0.000 0.000 0.210 21 A C 1.313 178.897 177.584 -0.000 0.000 1.165 21 A CA 0.700 52.739 52.037 0.004 0.000 0.806 21 A CB 0.254 19.259 19.000 0.010 0.000 0.847 21 A HN 0.433 nan 8.150 nan 0.000 0.482 22 G N -0.978 107.828 108.800 0.011 0.000 2.149 22 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.235 22 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.235 22 G C -0.197 174.716 174.900 0.021 0.000 1.018 22 G CA 0.283 45.390 45.100 0.010 0.000 0.728 22 G HN 0.448 nan 8.290 nan 0.000 0.508 23 L N -0.396 120.851 121.223 0.039 0.000 2.346 23 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 23 L C 1.240 178.173 176.870 0.106 0.000 1.006 23 L CA -1.146 53.734 54.840 0.067 0.000 0.817 23 L CB 1.689 43.792 42.059 0.073 0.000 1.272 23 L HN -0.028 nan 8.230 nan 0.000 0.421 24 Q N 1.348 121.238 119.800 0.150 0.000 2.451 24 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 24 Q C -0.475 175.688 176.000 0.272 0.000 0.947 24 Q CA 0.589 56.502 55.803 0.184 0.000 0.937 24 Q CB 0.214 29.066 28.738 0.191 0.000 1.025 24 Q HN 0.339 nan 8.270 nan 0.000 0.511 25 F N 2.056 122.017 119.950 0.019 0.000 2.425 25 F HA 0.309 4.836 4.527 -0.000 0.000 0.331 25 F C -1.835 173.981 175.800 0.025 0.000 1.085 25 F CA -3.024 54.990 58.000 0.022 0.000 1.028 25 F CB 1.195 40.210 39.000 0.026 0.000 1.177 25 F HN -0.169 nan 8.300 nan 0.000 0.487 26 P HA 0.091 nan 4.420 nan 0.000 0.273 26 P C 0.647 178.000 177.300 0.087 0.000 1.428 26 P CA 0.212 63.332 63.100 0.034 0.000 0.995 26 P CB 0.634 32.312 31.700 -0.036 0.000 1.286 27 V N 4.051 124.026 119.914 0.100 0.000 2.287 27 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 27 V C 2.766 178.932 176.094 0.119 0.000 1.053 27 V CA 2.720 65.085 62.300 0.108 0.000 1.027 27 V CB -1.682 30.197 31.823 0.093 0.000 0.646 27 V HN 0.541 nan 8.190 nan 0.000 0.447 28 G N -0.214 108.645 108.800 0.097 0.000 2.529 28 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 28 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 28 G C 1.683 176.642 174.900 0.099 0.000 1.177 28 G CA 1.304 46.460 45.100 0.095 0.000 0.773 28 G HN 0.452 nan 8.290 nan 0.000 0.573 29 R N -0.193 120.348 120.500 0.069 0.000 2.094 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 29 R C 2.696 179.054 176.300 0.095 0.000 1.137 29 R CA 1.984 58.121 56.100 0.061 0.000 0.943 29 R CB -0.616 29.700 30.300 0.028 0.000 0.850 29 R HN 0.252 nan 8.270 nan 0.000 0.433 30 V N 0.621 120.601 119.914 0.111 0.000 2.287 30 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 30 V C 2.441 178.628 176.094 0.155 0.000 1.053 30 V CA 2.211 64.582 62.300 0.120 0.000 1.027 30 V CB -0.871 31.021 31.823 0.115 0.000 0.646 30 V HN 0.510 nan 8.190 nan 0.000 0.447 31 H N 0.696 119.801 119.070 0.057 0.000 2.319 31 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 31 H C 2.487 177.848 175.328 0.056 0.000 1.092 31 H CA 2.468 58.548 56.048 0.053 0.000 1.302 31 H CB -0.180 29.609 29.762 0.045 0.000 1.373 31 H HN 0.348 nan 8.280 nan 0.000 0.497 32 R N 0.080 120.690 120.500 0.182 0.000 2.073 32 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 32 R C 2.632 179.003 176.300 0.117 0.000 1.134 32 R CA 1.438 57.590 56.100 0.087 0.000 0.952 32 R CB -0.300 30.024 30.300 0.039 0.000 0.850 32 R HN 0.315 nan 8.270 nan 0.000 0.433 33 L N 0.693 121.994 121.223 0.129 0.000 2.191 33 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 33 L C 2.311 179.307 176.870 0.211 0.000 1.103 33 L CA 0.860 55.784 54.840 0.140 0.000 0.769 33 L CB -0.233 41.901 42.059 0.124 0.000 0.908 33 L HN 0.312 nan 8.230 nan 0.000 0.438 34 L N -0.882 120.472 121.223 0.219 0.000 2.156 34 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 34 L C 2.797 179.842 176.870 0.291 0.000 1.095 34 L CA 0.974 55.982 54.840 0.280 0.000 0.770 34 L CB -0.338 41.815 42.059 0.157 0.000 0.914 34 L HN 0.203 nan 8.230 nan 0.000 0.439 35 R N 0.808 121.432 120.500 0.207 0.000 2.057 35 R HA -0.161 4.179 4.340 -0.000 0.000 0.229 35 R C 2.193 178.534 176.300 0.069 0.000 1.136 35 R CA 1.583 57.763 56.100 0.133 0.000 0.952 35 R CB -0.356 30.002 30.300 0.097 0.000 0.848 35 R HN 0.351 nan 8.270 nan 0.000 0.430 36 K N 0.461 120.895 120.400 0.058 0.000 2.504 36 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 36 K C 1.577 178.147 176.600 -0.050 0.000 1.036 36 K CA 1.443 57.734 56.287 0.008 0.000 0.984 36 K CB 0.079 32.590 32.500 0.017 0.000 0.788 36 K HN 0.151 nan 8.250 nan 0.000 0.488 37 G N 1.123 109.877 108.800 -0.075 0.000 2.985 37 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.209 37 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.209 37 G C -0.542 173.937 174.900 -0.703 0.000 1.165 37 G CA -0.210 44.647 45.100 -0.406 0.000 0.776 37 G HN 0.558 nan 8.290 nan 0.000 0.541 38 N N -1.185 117.322 118.700 -0.322 0.000 2.705 38 N HA -0.253 4.487 4.740 -0.000 0.000 0.255 38 N C 0.318 175.664 175.510 -0.273 0.000 1.008 38 N CA 0.674 53.587 53.050 -0.228 0.000 0.742 38 N CB -1.619 36.757 38.487 -0.184 0.000 0.906 38 N HN 0.585 nan 8.380 nan 0.000 0.541 39 Y N -0.798 119.511 120.300 0.015 0.000 2.397 39 Y HA 0.399 4.949 4.550 0.000 0.000 0.292 39 Y C 1.440 177.344 175.900 0.007 0.000 1.115 39 Y CA 0.649 58.755 58.100 0.010 0.000 1.208 39 Y CB 0.544 39.010 38.460 0.009 0.000 1.046 39 Y HN 0.438 nan 8.280 nan 0.000 0.552 40 A N -0.709 122.196 122.820 0.142 0.000 2.608 40 A HA 0.234 4.554 4.320 -0.000 0.000 0.292 40 A C 0.559 178.178 177.584 0.059 0.000 1.066 40 A CA -0.512 51.574 52.037 0.082 0.000 0.676 40 A CB 0.715 19.761 19.000 0.076 0.000 1.277 40 A HN 0.075 nan 8.150 nan 0.000 0.413 41 E N 0.065 120.289 120.200 0.040 0.000 2.049 41 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 41 E C 0.359 176.985 176.600 0.043 0.000 1.007 41 E CA 1.305 57.724 56.400 0.032 0.000 0.809 41 E CB 0.089 29.803 29.700 0.023 0.000 0.749 41 E HN 0.533 nan 8.360 nan 0.000 0.450 42 R N -0.969 119.559 120.500 0.047 0.000 2.803 42 R HA 0.510 4.850 4.340 -0.000 0.000 0.276 42 R C -1.290 175.051 176.300 0.068 0.000 0.978 42 R CA -0.695 55.439 56.100 0.057 0.000 0.939 42 R CB 2.623 32.949 30.300 0.044 0.000 1.179 42 R HN -0.134 nan 8.270 nan 0.000 0.472 43 V N 1.498 121.468 119.914 0.092 0.000 2.482 43 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 43 V C 0.256 176.383 176.094 0.054 0.000 1.026 43 V CA -0.947 61.398 62.300 0.075 0.000 0.856 43 V CB 1.821 33.718 31.823 0.123 0.000 1.001 43 V HN 0.954 nan 8.190 nan 0.000 0.424 44 G N 2.688 111.485 108.800 -0.004 0.000 2.544 44 G HA2 0.431 4.391 3.960 -0.000 0.000 0.242 44 G HA3 0.431 4.391 3.960 -0.000 0.000 0.242 44 G C 1.098 175.959 174.900 -0.063 0.000 1.247 44 G CA 0.257 45.353 45.100 -0.007 0.000 0.840 44 G HN 1.064 nan 8.290 nan 0.000 0.578 45 A N 1.473 124.292 122.820 -0.003 0.000 1.940 45 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 45 A C 2.617 180.176 177.584 -0.041 0.000 1.176 45 A CA 2.344 54.378 52.037 -0.004 0.000 0.631 45 A CB -0.882 18.152 19.000 0.055 0.000 0.814 45 A HN 1.033 nan 8.150 nan 0.000 0.446 46 G N -0.478 108.313 108.800 -0.015 0.000 2.418 46 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 46 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 46 G C 1.777 176.687 174.900 0.016 0.000 1.158 46 G CA 1.498 46.607 45.100 0.015 0.000 0.771 46 G HN 0.816 nan 8.290 nan 0.000 0.545 47 A N 1.837 124.634 122.820 -0.038 0.000 1.892 47 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 47 A C 0.946 178.508 177.584 -0.036 0.000 1.188 47 A CA 2.268 54.277 52.037 -0.046 0.000 0.631 47 A CB -1.303 17.636 19.000 -0.101 0.000 0.822 47 A HN 0.435 nan 8.150 nan 0.000 0.447 48 P HA -0.067 nan 4.420 nan 0.000 0.220 48 P C 1.574 178.889 177.300 0.025 0.000 1.148 48 P CA 1.252 64.315 63.100 -0.061 0.000 0.803 48 P CB -0.216 31.402 31.700 -0.136 0.000 0.782 49 V N -0.947 118.985 119.914 0.029 0.000 2.283 49 V HA -0.239 3.881 4.120 -0.000 0.000 0.243 49 V C 2.536 178.668 176.094 0.063 0.000 1.039 49 V CA 1.567 63.894 62.300 0.044 0.000 1.016 49 V CB -1.487 30.351 31.823 0.025 0.000 0.650 49 V HN -0.020 nan 8.190 nan 0.000 0.449 50 Y N -0.068 120.212 120.300 -0.034 0.000 2.081 50 Y HA -0.326 4.225 4.550 0.000 0.000 0.280 50 Y C 2.434 178.313 175.900 -0.035 0.000 1.163 50 Y CA 2.041 60.118 58.100 -0.038 0.000 1.135 50 Y CB -0.094 38.339 38.460 -0.045 0.000 0.970 50 Y HN 0.211 nan 8.280 nan 0.000 0.498 51 L N 0.349 121.701 121.223 0.215 0.000 2.017 51 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 51 L C 2.470 179.397 176.870 0.095 0.000 1.073 51 L CA 2.113 57.027 54.840 0.123 0.000 0.745 51 L CB -1.506 40.579 42.059 0.042 0.000 0.894 51 L HN 0.257 nan 8.230 nan 0.000 0.432 52 A N -0.479 122.397 122.820 0.095 0.000 1.917 52 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 52 A C 2.444 180.033 177.584 0.009 0.000 1.182 52 A CA 2.256 54.360 52.037 0.112 0.000 0.633 52 A CB -1.185 17.902 19.000 0.145 0.000 0.819 52 A HN 0.599 nan 8.150 nan 0.000 0.448 53 A N -0.774 122.041 122.820 -0.007 0.000 1.873 53 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 53 A C 2.219 179.766 177.584 -0.061 0.000 1.186 53 A CA 1.604 53.600 52.037 -0.068 0.000 0.616 53 A CB -0.974 17.960 19.000 -0.110 0.000 0.823 53 A HN 0.407 nan 8.150 nan 0.000 0.442 54 V N 0.314 120.230 119.914 0.004 0.000 2.324 54 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 54 V C 2.575 178.677 176.094 0.013 0.000 1.060 54 V CA 2.137 64.474 62.300 0.061 0.000 1.042 54 V CB -0.779 31.117 31.823 0.121 0.000 0.650 54 V HN 0.573 nan 8.190 nan 0.000 0.450 55 L N -0.476 120.706 121.223 -0.069 0.000 2.093 55 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 55 L C 2.566 179.135 176.870 -0.502 0.000 1.085 55 L CA 1.837 56.576 54.840 -0.168 0.000 0.755 55 L CB -0.513 41.525 42.059 -0.034 0.000 0.904 55 L HN 0.426 nan 8.230 nan 0.000 0.435 56 E N -0.305 119.453 120.200 -0.737 0.000 2.051 56 E HA -0.289 4.061 4.350 -0.000 0.000 0.192 56 E C 2.194 178.584 176.600 -0.350 0.000 0.991 56 E CA 1.389 57.260 56.400 -0.883 0.000 0.799 56 E CB -0.200 29.151 29.700 -0.581 0.000 0.748 56 E HN 0.407 nan 8.360 nan 0.000 0.449 57 Y N 1.247 121.386 120.300 -0.269 0.000 2.081 57 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 57 Y C 1.897 177.721 175.900 -0.127 0.000 1.163 57 Y CA 1.919 59.924 58.100 -0.157 0.000 1.135 57 Y CB -0.462 37.929 38.460 -0.115 0.000 0.970 57 Y HN 0.041 nan 8.280 nan 0.000 0.498 58 L N -0.670 120.378 121.223 -0.293 0.000 2.083 58 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 58 L C 2.352 179.061 176.870 -0.268 0.000 1.083 58 L CA 1.858 56.499 54.840 -0.332 0.000 0.752 58 L CB -0.978 41.017 42.059 -0.106 0.000 0.899 58 L HN 0.240 nan 8.230 nan 0.000 0.433 59 T N -0.096 114.331 114.554 -0.212 0.000 2.720 59 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 59 T C 2.034 176.655 174.700 -0.133 0.000 1.037 59 T CA 1.371 63.399 62.100 -0.120 0.000 1.144 59 T CB -0.330 68.509 68.868 -0.049 0.000 0.864 59 T HN 0.458 nan 8.240 nan 0.000 0.444 60 A N 1.461 124.166 122.820 -0.192 0.000 1.877 60 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 60 A C 2.238 179.713 177.584 -0.181 0.000 1.186 60 A CA 1.974 53.922 52.037 -0.148 0.000 0.620 60 A CB -0.703 18.222 19.000 -0.126 0.000 0.822 60 A HN 0.459 nan 8.150 nan 0.000 0.443 61 E N 0.380 120.383 120.200 -0.328 0.000 2.070 61 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 61 E C 1.784 178.289 176.600 -0.160 0.000 1.004 61 E CA 1.770 57.996 56.400 -0.291 0.000 0.805 61 E CB -0.318 29.099 29.700 -0.471 0.000 0.744 61 E HN 0.626 nan 8.360 nan 0.000 0.451 62 I N 0.034 120.519 120.570 -0.142 0.000 2.163 62 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 62 I C 2.388 178.477 176.117 -0.047 0.000 1.081 62 I CA 0.975 62.230 61.300 -0.075 0.000 1.353 62 I CB -0.493 37.475 38.000 -0.053 0.000 1.054 62 I HN 0.179 nan 8.210 nan 0.000 0.407 63 L N 0.608 121.805 121.223 -0.044 0.000 2.079 63 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 63 L C 2.623 179.477 176.870 -0.027 0.000 1.081 63 L CA 1.365 56.192 54.840 -0.021 0.000 0.752 63 L CB -0.625 41.429 42.059 -0.009 0.000 0.896 63 L HN 0.276 nan 8.230 nan 0.000 0.433 64 E N 1.044 121.218 120.200 -0.044 0.000 2.058 64 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 64 E C 2.048 178.629 176.600 -0.032 0.000 0.997 64 E CA 1.634 58.011 56.400 -0.039 0.000 0.801 64 E CB -0.321 29.350 29.700 -0.048 0.000 0.746 64 E HN 0.435 nan 8.360 nan 0.000 0.450 65 L N -0.445 120.758 121.223 -0.033 0.000 2.341 65 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 65 L C 2.275 179.139 176.870 -0.011 0.000 1.115 65 L CA 0.689 55.516 54.840 -0.022 0.000 0.820 65 L CB -0.212 41.834 42.059 -0.021 0.000 0.944 65 L HN 0.229 nan 8.230 nan 0.000 0.452 66 A N -0.053 122.763 122.820 -0.007 0.000 1.943 66 A HA 0.090 4.410 4.320 -0.000 0.000 0.213 66 A C 2.356 179.923 177.584 -0.027 0.000 1.181 66 A CA 0.990 53.037 52.037 0.016 0.000 0.653 66 A CB -0.894 18.128 19.000 0.038 0.000 0.833 66 A HN 0.355 nan 8.150 nan 0.000 0.451 67 G N 0.933 109.711 108.800 -0.037 0.000 2.514 67 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 67 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 67 G C 1.355 176.208 174.900 -0.077 0.000 1.198 67 G CA 1.283 46.346 45.100 -0.061 0.000 0.780 67 G HN 0.507 nan 8.290 nan 0.000 0.565 68 N N 1.432 120.102 118.700 -0.051 0.000 2.060 68 N HA -0.166 4.574 4.740 -0.000 0.000 0.195 68 N C 2.397 177.872 175.510 -0.058 0.000 1.028 68 N CA 1.652 54.675 53.050 -0.045 0.000 0.861 68 N CB -0.733 37.738 38.487 -0.027 0.000 1.029 68 N HN 0.363 nan 8.380 nan 0.000 0.428 69 A N 0.559 123.348 122.820 -0.052 0.000 1.972 69 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 69 A C 2.344 179.830 177.584 -0.163 0.000 1.169 69 A CA 1.835 53.850 52.037 -0.036 0.000 0.635 69 A CB -0.704 18.326 19.000 0.051 0.000 0.810 69 A HN 0.345 nan 8.150 nan 0.000 0.446 70 A N -0.544 122.061 122.820 -0.359 0.000 1.898 70 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 70 A C 2.251 179.669 177.584 -0.277 0.000 1.181 70 A CA 1.399 53.054 52.037 -0.637 0.000 0.620 70 A CB -0.482 18.188 19.000 -0.549 0.000 0.819 70 A HN 0.493 nan 8.150 nan 0.000 0.442 71 R N -0.051 120.353 120.500 -0.161 0.000 2.096 71 R HA -0.187 4.153 4.340 -0.000 0.000 0.229 71 R C 1.750 178.011 176.300 -0.065 0.000 1.134 71 R CA 2.089 58.135 56.100 -0.090 0.000 0.917 71 R CB -0.621 29.642 30.300 -0.061 0.000 0.832 71 R HN 0.512 nan 8.270 nan 0.000 0.430 72 D N 0.688 121.058 120.400 -0.050 0.000 2.204 72 D HA -0.219 4.421 4.640 -0.000 0.000 0.189 72 D C 1.152 177.444 176.300 -0.013 0.000 1.006 72 D CA 1.372 55.358 54.000 -0.022 0.000 0.855 72 D CB -0.828 39.967 40.800 -0.009 0.000 0.946 72 D HN 0.372 nan 8.370 nan 0.000 0.448 73 N N 1.270 119.965 118.700 -0.009 0.000 2.551 73 N HA -0.069 4.671 4.740 -0.000 0.000 0.199 73 N C -0.235 175.282 175.510 0.011 0.000 1.277 73 N CA 0.279 53.344 53.050 0.025 0.000 0.870 73 N CB 0.213 38.760 38.487 0.100 0.000 1.028 73 N HN 0.193 nan 8.380 nan 0.000 0.452 74 K N 0.334 120.725 120.400 -0.015 0.000 3.244 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 74 K C -0.574 176.016 176.600 -0.017 0.000 1.016 74 K CA 0.987 57.266 56.287 -0.014 0.000 0.754 74 K CB -1.254 31.245 32.500 -0.001 0.000 1.326 74 K HN 0.461 nan 8.250 nan 0.000 0.465 75 K N -1.225 119.145 120.400 -0.050 0.000 2.509 75 K HA 0.362 4.682 4.320 -0.000 0.000 0.266 75 K C 0.943 177.495 176.600 -0.079 0.000 0.987 75 K CA -0.246 56.013 56.287 -0.048 0.000 0.868 75 K CB 1.535 34.024 32.500 -0.018 0.000 1.421 75 K HN 0.145 nan 8.250 nan 0.000 0.444 76 T N -2.499 112.027 114.554 -0.046 0.000 3.043 76 T HA 0.193 4.543 4.350 -0.000 0.000 0.272 76 T C 0.313 174.996 174.700 -0.029 0.000 0.990 76 T CA -0.235 61.840 62.100 -0.041 0.000 0.897 76 T CB 0.228 69.084 68.868 -0.020 0.000 1.111 76 T HN 0.403 nan 8.240 nan 0.000 0.529 77 R N 1.100 121.594 120.500 -0.010 0.000 2.480 77 R HA 0.619 4.959 4.340 -0.000 0.000 0.306 77 R C -1.103 175.246 176.300 0.081 0.000 0.958 77 R CA -0.911 55.206 56.100 0.028 0.000 0.861 77 R CB 0.964 31.290 30.300 0.043 0.000 1.171 77 R HN 0.280 nan 8.270 nan 0.000 0.445 78 I N 7.062 127.684 120.570 0.086 0.000 2.452 78 I HA 0.136 4.306 4.170 -0.000 0.000 0.287 78 I C 0.614 176.862 176.117 0.219 0.000 1.079 78 I CA 0.012 61.432 61.300 0.200 0.000 1.387 78 I CB 0.545 38.605 38.000 0.100 0.000 1.404 78 I HN 0.539 nan 8.210 nan 0.000 0.522 79 I N 4.413 125.164 120.570 0.302 0.000 3.023 79 I HA 0.503 4.673 4.170 -0.000 0.000 0.312 79 I C -2.217 173.859 176.117 -0.069 0.000 1.056 79 I CA -2.420 58.889 61.300 0.014 0.000 1.033 79 I CB 1.308 39.251 38.000 -0.095 0.000 1.233 79 I HN 0.211 nan 8.210 nan 0.000 0.462 80 P HA -0.162 nan 4.420 nan 0.000 0.217 80 P C 1.385 178.628 177.300 -0.094 0.000 1.148 80 P CA 1.176 64.243 63.100 -0.055 0.000 0.828 80 P CB -0.040 31.634 31.700 -0.043 0.000 0.783 81 R N -0.088 120.296 120.500 -0.193 0.000 2.103 81 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 81 R C 2.011 178.209 176.300 -0.171 0.000 1.142 81 R CA 1.973 57.940 56.100 -0.221 0.000 0.960 81 R CB -1.641 28.459 30.300 -0.333 0.000 0.858 81 R HN 0.374 nan 8.270 nan 0.000 0.439 82 H N -0.913 118.156 119.070 -0.002 0.000 2.428 82 H HA 0.044 4.600 4.556 -0.000 0.000 0.296 82 H C 1.885 177.210 175.328 -0.005 0.000 1.062 82 H CA 1.287 57.333 56.048 -0.003 0.000 1.350 82 H CB 0.027 29.788 29.762 -0.003 0.000 1.403 82 H HN 0.109 nan 8.280 nan 0.000 0.533 83 L N 0.286 121.558 121.223 0.081 0.000 2.093 83 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 83 L C 2.624 179.507 176.870 0.022 0.000 1.085 83 L CA 1.029 55.895 54.840 0.042 0.000 0.755 83 L CB -0.264 41.811 42.059 0.026 0.000 0.904 83 L HN 0.231 nan 8.230 nan 0.000 0.435 84 Q N 0.833 120.637 119.800 0.007 0.000 1.993 84 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 84 Q C 2.194 178.200 176.000 0.010 0.000 0.984 84 Q CA 1.887 57.691 55.803 0.001 0.000 0.837 84 Q CB -0.433 28.297 28.738 -0.013 0.000 0.902 84 Q HN 0.414 nan 8.270 nan 0.000 0.423 85 L N 0.023 121.258 121.223 0.020 0.000 2.013 85 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 85 L C 2.506 179.392 176.870 0.027 0.000 1.073 85 L CA 1.304 56.162 54.840 0.030 0.000 0.753 85 L CB -0.976 41.115 42.059 0.053 0.000 0.890 85 L HN 0.390 nan 8.230 nan 0.000 0.432 86 A N -0.440 122.400 122.820 0.033 0.000 1.883 86 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 86 A C 2.353 179.941 177.584 0.007 0.000 1.186 86 A CA 2.092 54.140 52.037 0.018 0.000 0.624 86 A CB -0.870 18.141 19.000 0.018 0.000 0.822 86 A HN 0.197 nan 8.150 nan 0.000 0.444 87 V N 0.058 119.976 119.914 0.007 0.000 2.283 87 V HA -0.166 3.954 4.120 -0.000 0.000 0.243 87 V C 2.638 178.733 176.094 0.002 0.000 1.039 87 V CA 1.869 64.170 62.300 0.001 0.000 1.016 87 V CB -0.710 31.113 31.823 0.001 0.000 0.650 87 V HN 0.451 nan 8.190 nan 0.000 0.449 88 R N 0.561 121.064 120.500 0.005 0.000 2.189 88 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 88 R C 1.719 178.022 176.300 0.005 0.000 1.092 88 R CA 0.662 56.765 56.100 0.004 0.000 0.989 88 R CB -1.025 29.277 30.300 0.004 0.000 0.876 88 R HN 0.494 nan 8.270 nan 0.000 0.457 89 N N 0.919 119.623 118.700 0.006 0.000 2.467 89 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 89 N C -0.247 175.266 175.510 0.004 0.000 1.106 89 N CA 0.441 53.494 53.050 0.006 0.000 0.892 89 N CB 0.201 38.693 38.487 0.008 0.000 0.969 89 N HN 0.226 nan 8.380 nan 0.000 0.454 90 D N 0.752 121.154 120.400 0.003 0.000 2.381 90 D HA 0.019 4.659 4.640 -0.000 0.000 0.235 90 D C 0.686 176.988 176.300 0.004 0.000 1.068 90 D CA -0.200 53.801 54.000 0.002 0.000 0.832 90 D CB 1.667 42.465 40.800 -0.002 0.000 1.101 90 D HN 0.075 nan 8.370 nan 0.000 0.515 91 E N 2.938 123.141 120.200 0.005 0.000 2.130 91 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 91 E C 0.793 177.398 176.600 0.007 0.000 0.998 91 E CA 1.453 57.856 56.400 0.006 0.000 0.806 91 E CB 0.445 30.149 29.700 0.007 0.000 0.738 91 E HN 0.602 nan 8.360 nan 0.000 0.459 92 E N -0.034 120.171 120.200 0.009 0.000 2.057 92 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 92 E C 2.393 178.999 176.600 0.009 0.000 0.969 92 E CA 0.442 56.850 56.400 0.012 0.000 0.812 92 E CB -0.021 29.691 29.700 0.020 0.000 0.777 92 E HN 0.258 nan 8.360 nan 0.000 0.455 93 L N 1.524 122.749 121.223 0.003 0.000 2.012 93 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 93 L C 2.439 179.310 176.870 0.001 0.000 1.073 93 L CA 1.252 56.091 54.840 -0.003 0.000 0.748 93 L CB -0.564 41.487 42.059 -0.013 0.000 0.891 93 L HN 0.167 nan 8.230 nan 0.000 0.431 94 N N 0.470 119.171 118.700 0.002 0.000 2.091 94 N HA -0.289 4.451 4.740 -0.000 0.000 0.193 94 N C 1.767 177.280 175.510 0.004 0.000 1.021 94 N CA 1.893 54.944 53.050 0.003 0.000 0.862 94 N CB -0.059 38.430 38.487 0.003 0.000 1.018 94 N HN 0.246 nan 8.380 nan 0.000 0.429 95 K N -0.299 120.105 120.400 0.006 0.000 2.007 95 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 95 K C 2.017 178.621 176.600 0.007 0.000 1.047 95 K CA 1.033 57.324 56.287 0.006 0.000 0.937 95 K CB -0.437 32.067 32.500 0.008 0.000 0.718 95 K HN 0.205 nan 8.250 nan 0.000 0.438 96 L N 1.296 122.524 121.223 0.008 0.000 2.137 96 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 96 L C 1.273 178.147 176.870 0.007 0.000 1.085 96 L CA 1.695 56.541 54.840 0.009 0.000 0.760 96 L CB -0.078 41.987 42.059 0.010 0.000 0.893 96 L HN 0.264 nan 8.230 nan 0.000 0.434 97 L N -0.955 120.271 121.223 0.005 0.000 3.017 97 L HA 0.255 4.595 4.340 -0.000 0.000 0.255 97 L C 1.972 178.845 176.870 0.005 0.000 1.247 97 L CA 0.309 55.152 54.840 0.005 0.000 1.038 97 L CB -0.602 41.459 42.059 0.004 0.000 1.380 97 L HN 0.290 nan 8.230 nan 0.000 0.548 98 G N 0.744 109.548 108.800 0.005 0.000 2.469 98 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 98 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 98 G C 1.392 176.295 174.900 0.005 0.000 1.136 98 G CA 0.464 45.567 45.100 0.005 0.000 0.759 98 G HN 0.245 nan 8.290 nan 0.000 0.562 99 R N -0.203 120.301 120.500 0.006 0.000 2.633 99 R HA 0.361 4.701 4.340 -0.000 0.000 0.348 99 R C -0.711 175.593 176.300 0.006 0.000 1.100 99 R CA -0.142 55.962 56.100 0.006 0.000 1.068 99 R CB 0.457 30.761 30.300 0.007 0.000 1.351 99 R HN 0.219 nan 8.270 nan 0.000 0.575 100 V N 0.809 120.726 119.914 0.006 0.000 2.628 100 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 100 V C 0.100 176.197 176.094 0.004 0.000 1.045 100 V CA -0.475 61.828 62.300 0.006 0.000 0.905 100 V CB 2.387 34.215 31.823 0.007 0.000 0.997 100 V HN 0.088 nan 8.190 nan 0.000 0.436 101 T N 5.453 120.009 114.554 0.004 0.000 2.770 101 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 101 T C -0.217 174.484 174.700 0.001 0.000 0.988 101 T CA -0.120 61.981 62.100 0.002 0.000 0.957 101 T CB 0.764 69.632 68.868 0.001 0.000 0.930 101 T HN 0.367 nan 8.240 nan 0.000 0.443 102 I N 3.279 123.848 120.570 -0.001 0.000 2.379 102 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 102 I C 1.044 177.157 176.117 -0.007 0.000 1.063 102 I CA -0.508 60.790 61.300 -0.003 0.000 1.351 102 I CB 0.672 38.669 38.000 -0.004 0.000 1.410 102 I HN 0.665 nan 8.210 nan 0.000 0.505 103 A N 5.769 128.586 122.820 -0.006 0.000 2.425 103 A HA 0.147 4.467 4.320 -0.000 0.000 0.242 103 A C 0.848 178.423 177.584 -0.016 0.000 1.077 103 A CA -0.134 51.897 52.037 -0.009 0.000 0.781 103 A CB 0.259 19.255 19.000 -0.006 0.000 1.020 103 A HN 0.798 nan 8.150 nan 0.000 0.494 104 Q N -0.558 119.231 119.800 -0.018 0.000 2.461 104 Q HA -0.209 4.131 4.340 -0.000 0.000 0.273 104 Q C 0.978 176.955 176.000 -0.039 0.000 1.163 104 Q CA 1.379 57.165 55.803 -0.027 0.000 0.929 104 Q CB -1.994 26.727 28.738 -0.029 0.000 1.334 104 Q HN 1.214 nan 8.270 nan 0.000 0.499 105 G N -1.332 107.449 108.800 -0.032 0.000 2.833 105 G HA2 0.381 4.341 3.960 -0.000 0.000 0.210 105 G HA3 0.381 4.341 3.960 -0.000 0.000 0.210 105 G C 0.906 175.786 174.900 -0.032 0.000 1.139 105 G CA 0.943 46.020 45.100 -0.037 0.000 0.771 105 G HN 0.876 nan 8.290 nan 0.000 0.535 106 G N -0.612 108.174 108.800 -0.024 0.000 2.575 106 G HA2 0.055 4.015 3.960 -0.000 0.000 0.267 106 G HA3 0.055 4.015 3.960 -0.000 0.000 0.267 106 G C 0.137 175.030 174.900 -0.013 0.000 1.264 106 G CA 1.051 46.140 45.100 -0.019 0.000 0.935 106 G HN 1.574 nan 8.290 nan 0.000 0.568 107 V N -2.733 117.175 119.914 -0.010 0.000 3.102 107 V HA 0.806 4.926 4.120 -0.000 0.000 0.312 107 V C 0.722 176.813 176.094 -0.003 0.000 1.135 107 V CA -1.306 60.991 62.300 -0.006 0.000 1.022 107 V CB 1.761 33.582 31.823 -0.004 0.000 1.056 107 V HN 1.077 nan 8.190 nan 0.000 0.436 108 L N 2.227 123.450 121.223 -0.000 0.000 2.453 108 L HA 0.318 4.658 4.340 -0.000 0.000 0.272 108 L C -1.987 174.884 176.870 0.002 0.000 1.182 108 L CA -1.078 53.763 54.840 0.002 0.000 0.858 108 L CB 0.378 42.439 42.059 0.003 0.000 1.120 108 L HN 0.549 nan 8.230 nan 0.000 0.474 109 P HA 0.054 nan 4.420 nan 0.000 0.262 109 P C -0.884 176.417 177.300 0.003 0.000 1.199 109 P CA 0.341 63.443 63.100 0.003 0.000 0.763 109 P CB 0.255 31.957 31.700 0.004 0.000 0.790 110 N N 2.887 121.588 118.700 0.002 0.000 2.537 110 N HA 0.398 5.138 4.740 -0.000 0.000 0.281 110 N C -1.602 173.909 175.510 0.001 0.000 1.097 110 N CA -0.479 52.572 53.050 0.002 0.000 0.964 110 N CB 1.049 39.537 38.487 0.002 0.000 1.588 110 N HN 0.163 nan 8.380 nan 0.000 0.511 111 I N 2.526 123.097 120.570 0.002 0.000 2.439 111 I HA 0.218 4.387 4.170 -0.000 0.000 0.285 111 I C -0.211 175.907 176.117 0.001 0.000 1.021 111 I CA -0.855 60.446 61.300 0.001 0.000 1.091 111 I CB 1.840 39.841 38.000 0.001 0.000 1.242 111 I HN 0.372 nan 8.210 nan 0.000 0.439 112 Q N 3.341 123.142 119.800 0.001 0.000 2.283 112 Q HA -0.033 4.307 4.340 -0.000 0.000 0.301 112 Q C 1.467 177.468 176.000 0.001 0.000 1.063 112 Q CA 0.349 56.153 55.803 0.001 0.000 0.952 112 Q CB 0.887 29.626 28.738 0.001 0.000 1.166 112 Q HN 0.909 nan 8.270 nan 0.000 0.381 113 S N 1.695 117.396 115.700 0.001 0.000 2.382 113 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 113 S C 1.637 176.237 174.600 0.001 0.000 1.027 113 S CA 1.294 59.495 58.200 0.001 0.000 0.991 113 S CB -0.188 63.013 63.200 0.001 0.000 0.823 113 S HN 0.459 nan 8.310 nan 0.000 0.469 114 V N 1.308 121.223 119.914 0.001 0.000 3.026 114 V HA 0.063 4.183 4.120 -0.000 0.000 0.265 114 V C 1.878 177.972 176.094 0.001 0.000 1.121 114 V CA 1.363 63.664 62.300 0.001 0.000 1.142 114 V CB -0.621 31.203 31.823 0.001 0.000 0.730 114 V HN 0.617 nan 8.190 nan 0.000 0.503 115 L N -0.904 120.320 121.223 0.001 0.000 2.509 115 L HA 0.196 4.536 4.340 -0.000 0.000 0.222 115 L C 0.862 177.732 176.870 0.001 0.000 1.123 115 L CA 0.013 54.853 54.840 0.001 0.000 0.856 115 L CB -0.209 41.851 42.059 0.001 0.000 0.985 115 L HN 0.182 nan 8.230 nan 0.000 0.456 116 L N 1.071 122.294 121.223 0.001 0.000 2.461 116 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 116 L C -1.624 175.247 176.870 0.001 0.000 1.197 116 L CA -1.739 53.101 54.840 0.001 0.000 0.836 116 L CB -0.227 41.832 42.059 0.001 0.000 1.105 116 L HN -0.115 nan 8.230 nan 0.000 0.477 117 P HA 0.019 nan 4.420 nan 0.000 0.265 117 P C -0.661 176.639 177.300 0.001 0.000 1.187 117 P CA -0.020 63.080 63.100 0.001 0.000 0.766 117 P CB 0.400 32.101 31.700 0.001 0.000 0.820 118 K N 0.000 120.400 120.400 0.001 0.000 2.780 118 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 118 K CA 0.000 56.287 56.287 0.001 0.000 0.838 118 K CB 0.000 32.500 32.500 0.001 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543