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_C DATA FIRST_RESID 15 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKK 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.611 176.600 0.018 0.000 0.988 15 K CA 0.000 56.295 56.287 0.014 0.000 0.838 15 K CB 0.000 32.508 32.500 0.013 0.000 1.064 16 T N 0.747 115.312 114.554 0.019 0.000 2.906 16 T HA 0.117 4.468 4.350 0.002 0.000 0.320 16 T C 1.062 175.778 174.700 0.027 0.000 1.088 16 T CA -0.231 61.883 62.100 0.024 0.000 1.120 16 T CB 0.973 69.855 68.868 0.024 0.000 1.000 16 T HN 0.659 nan 8.240 nan 0.000 0.550 17 R N 1.476 121.996 120.500 0.034 0.000 2.148 17 R HA -0.038 4.303 4.340 0.002 0.000 0.227 17 R C 2.807 179.127 176.300 0.034 0.000 1.103 17 R CA 1.116 57.237 56.100 0.035 0.000 0.983 17 R CB -0.410 29.918 30.300 0.047 0.000 0.874 17 R HN 0.698 nan 8.270 nan 0.000 0.451 18 S N 0.910 116.634 115.700 0.040 0.000 2.343 18 S HA -0.174 4.297 4.470 0.002 0.000 0.219 18 S C 2.160 176.780 174.600 0.034 0.000 1.033 18 S CA 1.840 60.067 58.200 0.045 0.000 1.014 18 S CB -0.312 62.920 63.200 0.054 0.000 0.915 18 S HN 0.500 nan 8.310 nan 0.000 0.435 19 S N 2.096 117.813 115.700 0.029 0.000 2.383 19 S HA -0.155 4.316 4.470 0.002 0.000 0.229 19 S C 1.818 176.427 174.600 0.016 0.000 1.030 19 S CA 1.358 59.571 58.200 0.022 0.000 1.002 19 S CB -0.453 62.758 63.200 0.019 0.000 0.829 19 S HN 0.420 nan 8.310 nan 0.000 0.467 20 R N 1.366 121.876 120.500 0.017 0.000 2.152 20 R HA 0.076 4.418 4.340 0.002 0.000 0.232 20 R C 2.063 178.368 176.300 0.007 0.000 1.117 20 R CA 1.281 57.389 56.100 0.012 0.000 0.981 20 R CB -0.521 29.788 30.300 0.015 0.000 0.870 20 R HN 0.577 nan 8.270 nan 0.000 0.451 21 A N -1.256 121.570 122.820 0.009 0.000 2.252 21 A HA 0.324 4.646 4.320 0.002 0.000 0.213 21 A C 1.058 178.639 177.584 -0.006 0.000 1.188 21 A CA 0.452 52.488 52.037 -0.002 0.000 0.863 21 A CB 0.384 19.383 19.000 -0.001 0.000 0.893 21 A HN 0.436 nan 8.150 nan 0.000 0.495 22 G N -0.604 108.200 108.800 0.005 0.000 2.207 22 G HA2 -0.131 3.830 3.960 0.002 0.000 0.216 22 G HA3 -0.131 3.830 3.960 0.002 0.000 0.216 22 G C -0.323 174.585 174.900 0.014 0.000 1.053 22 G CA 0.167 45.270 45.100 0.005 0.000 0.764 22 G HN 0.446 nan 8.290 nan 0.000 0.495 23 L N -0.586 120.656 121.223 0.032 0.000 2.381 23 L HA 0.488 4.829 4.340 0.002 0.000 0.268 23 L C 1.199 178.124 176.870 0.091 0.000 0.997 23 L CA -1.258 53.617 54.840 0.058 0.000 0.818 23 L CB 1.733 43.831 42.059 0.065 0.000 1.310 23 L HN -0.013 nan 8.230 nan 0.000 0.416 24 Q N 1.120 121.002 119.800 0.136 0.000 2.212 24 Q HA 0.137 4.479 4.340 0.002 0.000 0.199 24 Q C 0.043 176.182 176.000 0.231 0.000 0.950 24 Q CA 0.891 56.794 55.803 0.167 0.000 0.863 24 Q CB 0.138 28.992 28.738 0.194 0.000 0.944 24 Q HN 0.346 nan 8.270 nan 0.000 0.465 25 F N 2.858 122.816 119.950 0.014 0.000 2.459 25 F HA 0.153 4.681 4.527 0.002 0.000 0.346 25 F C -1.664 174.148 175.800 0.019 0.000 1.128 25 F CA -2.556 55.454 58.000 0.017 0.000 1.268 25 F CB 0.313 39.326 39.000 0.021 0.000 1.161 25 F HN -0.087 nan 8.300 nan 0.000 0.583 26 P HA 0.090 nan 4.420 nan 0.000 0.279 26 P C 0.503 177.850 177.300 0.078 0.000 1.318 26 P CA 0.114 63.235 63.100 0.036 0.000 0.819 26 P CB 0.975 32.659 31.700 -0.027 0.000 0.927 27 V N 3.933 123.896 119.914 0.081 0.000 2.515 27 V HA -0.137 3.985 4.120 0.002 0.000 0.250 27 V C 2.629 178.782 176.094 0.099 0.000 1.058 27 V CA 2.614 64.964 62.300 0.082 0.000 1.064 27 V CB -1.345 30.515 31.823 0.062 0.000 0.675 27 V HN 0.606 nan 8.190 nan 0.000 0.461 28 G N -0.130 108.723 108.800 0.089 0.000 2.404 28 G HA2 -0.284 3.678 3.960 0.002 0.000 0.215 28 G HA3 -0.284 3.678 3.960 0.002 0.000 0.215 28 G C 1.694 176.654 174.900 0.100 0.000 1.174 28 G CA 0.898 46.058 45.100 0.101 0.000 0.780 28 G HN 0.437 nan 8.290 nan 0.000 0.537 29 R N -0.066 120.475 120.500 0.068 0.000 2.083 29 R HA -0.057 4.284 4.340 0.002 0.000 0.237 29 R C 2.568 178.921 176.300 0.088 0.000 1.137 29 R CA 1.655 57.790 56.100 0.058 0.000 0.951 29 R CB -0.410 29.904 30.300 0.023 0.000 0.851 29 R HN 0.245 nan 8.270 nan 0.000 0.434 30 V N 0.345 120.321 119.914 0.103 0.000 2.427 30 V HA -0.212 3.909 4.120 0.002 0.000 0.248 30 V C 2.309 178.500 176.094 0.160 0.000 1.051 30 V CA 1.931 64.301 62.300 0.116 0.000 1.048 30 V CB -0.814 31.075 31.823 0.110 0.000 0.666 30 V HN 0.466 nan 8.190 nan 0.000 0.456 31 H N 0.438 119.541 119.070 0.054 0.000 2.421 31 H HA -0.094 4.464 4.556 0.002 0.000 0.298 31 H C 2.457 177.817 175.328 0.054 0.000 1.087 31 H CA 1.925 58.004 56.048 0.051 0.000 1.330 31 H CB -0.012 29.776 29.762 0.043 0.000 1.388 31 H HN 0.292 nan 8.280 nan 0.000 0.526 32 R N -0.329 120.266 120.500 0.159 0.000 2.052 32 R HA -0.009 4.333 4.340 0.002 0.000 0.226 32 R C 2.580 178.938 176.300 0.095 0.000 1.145 32 R CA 0.940 57.081 56.100 0.069 0.000 0.952 32 R CB -0.141 30.186 30.300 0.045 0.000 0.847 32 R HN 0.264 nan 8.270 nan 0.000 0.431 33 L N 1.019 122.310 121.223 0.113 0.000 2.187 33 L HA -0.201 4.140 4.340 0.002 0.000 0.213 33 L C 2.304 179.300 176.870 0.211 0.000 1.100 33 L CA 0.985 55.905 54.840 0.133 0.000 0.765 33 L CB -0.353 41.779 42.059 0.122 0.000 0.904 33 L HN 0.296 nan 8.230 nan 0.000 0.437 34 L N -0.824 120.530 121.223 0.218 0.000 2.201 34 L HA -0.144 4.198 4.340 0.002 0.000 0.212 34 L C 2.820 179.867 176.870 0.294 0.000 1.105 34 L CA 0.964 55.978 54.840 0.290 0.000 0.775 34 L CB -0.323 41.855 42.059 0.199 0.000 0.913 34 L HN 0.239 nan 8.230 nan 0.000 0.440 35 R N 0.016 120.620 120.500 0.172 0.000 2.055 35 R HA -0.134 4.208 4.340 0.002 0.000 0.226 35 R C 2.224 178.550 176.300 0.044 0.000 1.135 35 R CA 0.918 57.072 56.100 0.090 0.000 0.959 35 R CB -0.249 30.065 30.300 0.023 0.000 0.854 35 R HN 0.166 nan 8.270 nan 0.000 0.431 36 K N 0.558 120.982 120.400 0.039 0.000 2.281 36 K HA -0.100 4.222 4.320 0.002 0.000 0.203 36 K C 1.692 178.256 176.600 -0.060 0.000 1.046 36 K CA 1.364 57.650 56.287 -0.002 0.000 0.938 36 K CB -0.086 32.423 32.500 0.015 0.000 0.737 36 K HN 0.261 nan 8.250 nan 0.000 0.458 37 G N 0.237 108.986 108.800 -0.086 0.000 2.880 37 G HA2 -0.110 3.851 3.960 0.002 0.000 0.209 37 G HA3 -0.110 3.851 3.960 0.002 0.000 0.209 37 G C -0.363 174.092 174.900 -0.742 0.000 1.157 37 G CA 0.011 44.858 45.100 -0.422 0.000 0.779 37 G HN 0.528 nan 8.290 nan 0.000 0.539 38 N N -1.162 117.319 118.700 -0.364 0.000 2.671 38 N HA -0.215 4.526 4.740 0.002 0.000 0.261 38 N C 0.112 175.427 175.510 -0.325 0.000 1.053 38 N CA 0.351 53.247 53.050 -0.255 0.000 0.732 38 N CB -1.059 37.306 38.487 -0.203 0.000 0.887 38 N HN 0.549 nan 8.380 nan 0.000 0.546 39 Y N -0.921 119.388 120.300 0.016 0.000 2.509 39 Y HA 0.503 5.053 4.550 0.001 0.000 0.270 39 Y C 1.320 177.226 175.900 0.011 0.000 1.103 39 Y CA 0.524 58.632 58.100 0.013 0.000 1.278 39 Y CB 0.656 39.125 38.460 0.016 0.000 1.087 39 Y HN 0.444 nan 8.280 nan 0.000 0.542 40 A N -0.783 122.119 122.820 0.137 0.000 2.566 40 A HA 0.450 4.771 4.320 0.002 0.000 0.290 40 A C -0.010 177.609 177.584 0.057 0.000 1.071 40 A CA -0.607 51.479 52.037 0.082 0.000 0.658 40 A CB 0.529 19.579 19.000 0.082 0.000 1.285 40 A HN -0.077 nan 8.150 nan 0.000 0.427 41 E N -0.097 120.127 120.200 0.039 0.000 2.153 41 E HA 0.001 4.352 4.350 0.002 0.000 0.194 41 E C 0.470 177.092 176.600 0.036 0.000 0.988 41 E CA 1.468 57.885 56.400 0.029 0.000 0.811 41 E CB 0.001 29.713 29.700 0.020 0.000 0.746 41 E HN 0.466 nan 8.360 nan 0.000 0.466 42 R N -1.636 118.893 120.500 0.048 0.000 2.725 42 R HA 0.553 4.894 4.340 0.002 0.000 0.277 42 R C -1.592 174.756 176.300 0.080 0.000 0.987 42 R CA -0.683 55.451 56.100 0.057 0.000 0.901 42 R CB 2.667 32.994 30.300 0.045 0.000 1.207 42 R HN -0.229 nan 8.270 nan 0.000 0.463 43 V N 1.945 121.927 119.914 0.113 0.000 2.380 43 V HA 0.438 4.559 4.120 0.002 0.000 0.286 43 V C 0.469 176.670 176.094 0.178 0.000 1.015 43 V CA -0.963 61.430 62.300 0.154 0.000 0.834 43 V CB 1.588 33.553 31.823 0.238 0.000 1.009 43 V HN 0.947 nan 8.190 nan 0.000 0.428 44 G N 2.978 111.826 108.800 0.081 0.000 2.559 44 G HA2 0.343 4.304 3.960 0.002 0.000 0.235 44 G HA3 0.343 4.304 3.960 0.002 0.000 0.235 44 G C 1.099 175.984 174.900 -0.025 0.000 1.266 44 G CA 0.278 45.405 45.100 0.046 0.000 0.847 44 G HN 1.051 nan 8.290 nan 0.000 0.583 45 A N 1.407 124.222 122.820 -0.008 0.000 2.015 45 A HA 0.101 4.423 4.320 0.002 0.000 0.219 45 A C 2.531 180.038 177.584 -0.129 0.000 1.163 45 A CA 2.033 54.017 52.037 -0.087 0.000 0.646 45 A CB -0.512 18.505 19.000 0.029 0.000 0.806 45 A HN 0.977 nan 8.150 nan 0.000 0.448 46 G N -0.466 108.299 108.800 -0.058 0.000 2.403 46 G HA2 0.078 4.040 3.960 0.002 0.000 0.216 46 G HA3 0.078 4.040 3.960 0.002 0.000 0.216 46 G C 1.737 176.627 174.900 -0.016 0.000 1.154 46 G CA 1.166 46.255 45.100 -0.019 0.000 0.784 46 G HN 0.720 nan 8.290 nan 0.000 0.538 47 A N 1.972 124.757 122.820 -0.058 0.000 1.884 47 A HA -0.095 4.226 4.320 0.002 0.000 0.219 47 A C 0.928 178.484 177.584 -0.047 0.000 1.197 47 A CA 2.350 54.353 52.037 -0.058 0.000 0.637 47 A CB -1.343 17.612 19.000 -0.074 0.000 0.827 47 A HN 0.432 nan 8.150 nan 0.000 0.450 48 P HA -0.047 nan 4.420 nan 0.000 0.221 48 P C 1.595 178.893 177.300 -0.003 0.000 1.150 48 P CA 1.230 64.282 63.100 -0.079 0.000 0.800 48 P CB -0.251 31.337 31.700 -0.186 0.000 0.787 49 V N -0.780 119.128 119.914 -0.009 0.000 2.261 49 V HA -0.253 3.868 4.120 0.002 0.000 0.246 49 V C 2.543 178.674 176.094 0.060 0.000 1.047 49 V CA 1.728 64.040 62.300 0.021 0.000 1.015 49 V CB -1.537 30.289 31.823 0.005 0.000 0.642 49 V HN 0.000 nan 8.190 nan 0.000 0.446 50 Y N -0.343 119.930 120.300 -0.045 0.000 2.181 50 Y HA -0.257 4.294 4.550 0.002 0.000 0.288 50 Y C 2.357 178.237 175.900 -0.034 0.000 1.146 50 Y CA 1.639 59.714 58.100 -0.041 0.000 1.164 50 Y CB 0.069 38.501 38.460 -0.047 0.000 0.982 50 Y HN 0.209 nan 8.280 nan 0.000 0.515 51 L N 0.088 121.437 121.223 0.209 0.000 2.072 51 L HA -0.048 4.293 4.340 0.002 0.000 0.205 51 L C 2.463 179.393 176.870 0.099 0.000 1.079 51 L CA 1.968 56.886 54.840 0.129 0.000 0.752 51 L CB -1.270 40.822 42.059 0.056 0.000 0.906 51 L HN 0.205 nan 8.230 nan 0.000 0.436 52 A N -0.550 122.331 122.820 0.101 0.000 1.940 52 A HA -0.151 4.170 4.320 0.002 0.000 0.219 52 A C 2.420 180.018 177.584 0.023 0.000 1.176 52 A CA 1.903 54.019 52.037 0.131 0.000 0.631 52 A CB -1.039 18.055 19.000 0.157 0.000 0.814 52 A HN 0.557 nan 8.150 nan 0.000 0.446 53 A N -0.648 122.170 122.820 -0.003 0.000 1.855 53 A HA 0.032 4.353 4.320 0.002 0.000 0.215 53 A C 2.216 179.761 177.584 -0.065 0.000 1.191 53 A CA 1.641 53.636 52.037 -0.069 0.000 0.613 53 A CB -1.068 17.852 19.000 -0.134 0.000 0.829 53 A HN 0.393 nan 8.150 nan 0.000 0.442 54 V N 0.390 120.307 119.914 0.004 0.000 2.282 54 V HA -0.307 3.815 4.120 0.002 0.000 0.249 54 V C 2.611 178.706 176.094 0.003 0.000 1.057 54 V CA 2.167 64.506 62.300 0.064 0.000 1.032 54 V CB -0.834 31.072 31.823 0.139 0.000 0.645 54 V HN 0.567 nan 8.190 nan 0.000 0.447 55 L N -0.370 120.807 121.223 -0.076 0.000 2.083 55 L HA -0.224 4.117 4.340 0.002 0.000 0.209 55 L C 2.585 179.097 176.870 -0.596 0.000 1.083 55 L CA 2.086 56.812 54.840 -0.192 0.000 0.752 55 L CB -0.555 41.492 42.059 -0.021 0.000 0.899 55 L HN 0.440 nan 8.230 nan 0.000 0.433 56 E N -0.518 119.184 120.200 -0.831 0.000 2.107 56 E HA -0.259 4.092 4.350 0.002 0.000 0.191 56 E C 2.200 178.569 176.600 -0.386 0.000 0.982 56 E CA 0.904 56.709 56.400 -0.991 0.000 0.809 56 E CB -0.113 29.186 29.700 -0.668 0.000 0.756 56 E HN 0.444 nan 8.360 nan 0.000 0.459 57 Y N 1.365 121.491 120.300 -0.291 0.000 2.128 57 Y HA -0.233 4.318 4.550 0.002 0.000 0.284 57 Y C 1.846 177.662 175.900 -0.140 0.000 1.154 57 Y CA 1.804 59.800 58.100 -0.172 0.000 1.149 57 Y CB -0.381 38.004 38.460 -0.125 0.000 0.976 57 Y HN 0.018 nan 8.280 nan 0.000 0.505 58 L N -0.771 120.230 121.223 -0.370 0.000 2.056 58 L HA -0.218 4.123 4.340 0.002 0.000 0.207 58 L C 2.369 179.065 176.870 -0.291 0.000 1.078 58 L CA 1.825 56.437 54.840 -0.382 0.000 0.749 58 L CB -1.047 40.923 42.059 -0.148 0.000 0.901 58 L HN 0.187 nan 8.230 nan 0.000 0.433 59 T N 0.049 114.464 114.554 -0.231 0.000 2.737 59 T HA -0.233 4.119 4.350 0.002 0.000 0.269 59 T C 1.994 176.611 174.700 -0.137 0.000 1.040 59 T CA 1.430 63.453 62.100 -0.129 0.000 1.142 59 T CB -0.292 68.536 68.868 -0.067 0.000 0.861 59 T HN 0.467 nan 8.240 nan 0.000 0.456 60 A N 1.242 123.938 122.820 -0.206 0.000 1.898 60 A HA -0.069 4.252 4.320 0.002 0.000 0.216 60 A C 2.218 179.689 177.584 -0.188 0.000 1.181 60 A CA 1.830 53.772 52.037 -0.158 0.000 0.620 60 A CB -0.618 18.302 19.000 -0.133 0.000 0.819 60 A HN 0.458 nan 8.150 nan 0.000 0.442 61 E N 0.087 120.085 120.200 -0.337 0.000 2.058 61 E HA -0.197 4.155 4.350 0.002 0.000 0.194 61 E C 1.776 178.279 176.600 -0.162 0.000 0.997 61 E CA 1.658 57.882 56.400 -0.294 0.000 0.801 61 E CB -0.320 29.102 29.700 -0.464 0.000 0.746 61 E HN 0.662 nan 8.360 nan 0.000 0.450 62 I N -0.658 119.827 120.570 -0.142 0.000 2.333 62 I HA -0.160 4.012 4.170 0.002 0.000 0.246 62 I C 1.839 177.929 176.117 -0.046 0.000 1.106 62 I CA 0.817 62.072 61.300 -0.076 0.000 1.411 62 I CB 0.019 37.986 38.000 -0.055 0.000 1.082 62 I HN 0.129 nan 8.210 nan 0.000 0.420 63 L N 0.829 122.025 121.223 -0.044 0.000 2.083 63 L HA -0.218 4.124 4.340 0.002 0.000 0.209 63 L C 2.574 179.427 176.870 -0.030 0.000 1.083 63 L CA 1.543 56.370 54.840 -0.022 0.000 0.752 63 L CB -0.800 41.254 42.059 -0.008 0.000 0.899 63 L HN 0.338 nan 8.230 nan 0.000 0.433 64 E N 0.987 121.160 120.200 -0.045 0.000 2.033 64 E HA -0.238 4.113 4.350 0.002 0.000 0.199 64 E C 2.110 178.689 176.600 -0.035 0.000 1.011 64 E CA 1.778 58.154 56.400 -0.039 0.000 0.815 64 E CB -0.331 29.341 29.700 -0.046 0.000 0.755 64 E HN 0.385 nan 8.360 nan 0.000 0.451 65 L N -0.358 120.844 121.223 -0.036 0.000 2.109 65 L HA -0.006 4.335 4.340 0.002 0.000 0.207 65 L C 2.505 179.364 176.870 -0.018 0.000 1.086 65 L CA 0.895 55.719 54.840 -0.026 0.000 0.760 65 L CB -0.501 41.544 42.059 -0.023 0.000 0.910 65 L HN 0.215 nan 8.230 nan 0.000 0.437 66 A N 0.536 123.349 122.820 -0.010 0.000 1.873 66 A HA -0.106 4.216 4.320 0.002 0.000 0.215 66 A C 2.443 180.002 177.584 -0.042 0.000 1.186 66 A CA 1.606 53.650 52.037 0.012 0.000 0.616 66 A CB -1.362 17.660 19.000 0.037 0.000 0.823 66 A HN 0.408 nan 8.150 nan 0.000 0.442 67 G N 0.340 109.111 108.800 -0.048 0.000 2.505 67 G HA2 -0.355 3.607 3.960 0.002 0.000 0.220 67 G HA3 -0.355 3.607 3.960 0.002 0.000 0.220 67 G C 1.371 176.213 174.900 -0.097 0.000 1.145 67 G CA 1.347 46.402 45.100 -0.074 0.000 0.761 67 G HN 0.557 nan 8.290 nan 0.000 0.571 68 N N 1.155 119.813 118.700 -0.070 0.000 2.188 68 N HA -0.013 4.728 4.740 0.002 0.000 0.184 68 N C 2.460 177.919 175.510 -0.085 0.000 1.018 68 N CA 1.214 54.225 53.050 -0.065 0.000 0.858 68 N CB -0.575 37.889 38.487 -0.038 0.000 0.989 68 N HN 0.341 nan 8.380 nan 0.000 0.426 69 A N 1.082 123.849 122.820 -0.087 0.000 1.898 69 A HA 0.065 4.386 4.320 0.002 0.000 0.216 69 A C 2.372 179.807 177.584 -0.248 0.000 1.181 69 A CA 1.783 53.777 52.037 -0.071 0.000 0.620 69 A CB -0.811 18.218 19.000 0.048 0.000 0.819 69 A HN 0.296 nan 8.150 nan 0.000 0.442 70 A N -0.419 122.051 122.820 -0.583 0.000 1.883 70 A HA -0.202 4.119 4.320 0.002 0.000 0.217 70 A C 2.302 179.699 177.584 -0.311 0.000 1.186 70 A CA 1.718 53.250 52.037 -0.842 0.000 0.624 70 A CB -0.550 18.044 19.000 -0.677 0.000 0.822 70 A HN 0.488 nan 8.150 nan 0.000 0.444 71 R N -0.357 120.028 120.500 -0.192 0.000 2.073 71 R HA -0.150 4.191 4.340 0.002 0.000 0.234 71 R C 1.321 177.580 176.300 -0.068 0.000 1.134 71 R CA 1.767 57.806 56.100 -0.101 0.000 0.952 71 R CB -0.494 29.763 30.300 -0.072 0.000 0.850 71 R HN 0.502 nan 8.270 nan 0.000 0.433 72 D N 0.175 120.539 120.400 -0.061 0.000 2.311 72 D HA -0.125 4.517 4.640 0.002 0.000 0.212 72 D C 0.652 176.945 176.300 -0.011 0.000 0.972 72 D CA 0.914 54.897 54.000 -0.028 0.000 0.887 72 D CB -0.116 40.675 40.800 -0.015 0.000 0.915 72 D HN 0.234 nan 8.370 nan 0.000 0.497 73 N N 0.297 118.987 118.700 -0.017 0.000 2.234 73 N HA 0.034 4.775 4.740 0.002 0.000 0.227 73 N C -0.285 175.238 175.510 0.021 0.000 1.151 73 N CA -0.045 53.022 53.050 0.029 0.000 0.865 73 N CB 0.712 39.267 38.487 0.114 0.000 1.066 73 N HN 0.033 nan 8.380 nan 0.000 0.515 74 K N 0.385 120.781 120.400 -0.007 0.000 3.035 74 K HA -0.191 4.131 4.320 0.002 0.000 0.262 74 K C -0.540 176.060 176.600 0.000 0.000 1.024 74 K CA 0.941 57.224 56.287 -0.005 0.000 0.748 74 K CB -0.633 31.870 32.500 0.004 0.000 1.247 74 K HN 0.124 nan 8.250 nan 0.000 0.482 75 K N -0.619 119.771 120.400 -0.016 0.000 2.281 75 K HA 0.330 4.651 4.320 0.002 0.000 0.242 75 K C 1.182 177.757 176.600 -0.041 0.000 0.971 75 K CA -0.223 56.064 56.287 -0.000 0.000 0.834 75 K CB 1.767 34.311 32.500 0.072 0.000 1.181 75 K HN 0.145 nan 8.250 nan 0.000 0.435 76 T N -2.313 112.233 114.554 -0.014 0.000 3.010 76 T HA 0.143 4.495 4.350 0.002 0.000 0.257 76 T C 0.472 175.166 174.700 -0.010 0.000 1.020 76 T CA -0.070 62.016 62.100 -0.022 0.000 0.938 76 T CB 0.372 69.234 68.868 -0.009 0.000 1.049 76 T HN 0.428 nan 8.240 nan 0.000 0.522 77 R N 1.109 121.621 120.500 0.020 0.000 2.387 77 R HA 0.595 4.936 4.340 0.002 0.000 0.314 77 R C -0.882 175.483 176.300 0.108 0.000 0.958 77 R CA -0.876 55.252 56.100 0.048 0.000 0.846 77 R CB 0.795 31.127 30.300 0.052 0.000 1.147 77 R HN 0.337 nan 8.270 nan 0.000 0.447 78 I N 7.050 127.682 120.570 0.103 0.000 2.517 78 I HA 0.101 4.273 4.170 0.002 0.000 0.285 78 I C 0.665 176.912 176.117 0.216 0.000 1.106 78 I CA 0.128 61.564 61.300 0.228 0.000 1.402 78 I CB 0.483 38.551 38.000 0.113 0.000 1.399 78 I HN 0.537 nan 8.210 nan 0.000 0.535 79 I N 4.510 125.239 120.570 0.266 0.000 3.023 79 I HA 0.493 4.664 4.170 0.002 0.000 0.312 79 I C -2.247 173.817 176.117 -0.089 0.000 1.056 79 I CA -2.458 58.834 61.300 -0.013 0.000 1.033 79 I CB 1.513 39.442 38.000 -0.118 0.000 1.233 79 I HN 0.223 nan 8.210 nan 0.000 0.462 80 P HA -0.146 nan 4.420 nan 0.000 0.219 80 P C 1.340 178.588 177.300 -0.087 0.000 1.146 80 P CA 1.090 64.157 63.100 -0.055 0.000 0.808 80 P CB -0.036 31.639 31.700 -0.042 0.000 0.779 81 R N -0.227 120.164 120.500 -0.181 0.000 2.105 81 R HA -0.174 4.168 4.340 0.002 0.000 0.239 81 R C 1.921 178.142 176.300 -0.132 0.000 1.135 81 R CA 1.877 57.863 56.100 -0.189 0.000 0.967 81 R CB -1.587 28.545 30.300 -0.280 0.000 0.861 81 R HN 0.360 nan 8.270 nan 0.000 0.442 82 H N -0.757 118.312 119.070 -0.002 0.000 2.395 82 H HA 0.037 4.595 4.556 0.002 0.000 0.299 82 H C 1.865 177.190 175.328 -0.005 0.000 1.070 82 H CA 1.359 57.405 56.048 -0.003 0.000 1.356 82 H CB 0.031 29.791 29.762 -0.003 0.000 1.401 82 H HN 0.092 nan 8.280 nan 0.000 0.524 83 L N 0.402 121.679 121.223 0.091 0.000 2.083 83 L HA -0.201 4.140 4.340 0.002 0.000 0.209 83 L C 2.590 179.478 176.870 0.029 0.000 1.083 83 L CA 1.207 56.076 54.840 0.048 0.000 0.752 83 L CB -0.253 41.824 42.059 0.029 0.000 0.899 83 L HN 0.269 nan 8.230 nan 0.000 0.433 84 Q N 0.726 120.536 119.800 0.018 0.000 2.049 84 Q HA -0.123 4.218 4.340 0.002 0.000 0.198 84 Q C 2.178 178.188 176.000 0.016 0.000 0.971 84 Q CA 1.487 57.295 55.803 0.008 0.000 0.833 84 Q CB -0.287 28.447 28.738 -0.006 0.000 0.896 84 Q HN 0.431 nan 8.270 nan 0.000 0.434 85 L N 0.283 121.524 121.223 0.029 0.000 2.042 85 L HA -0.181 4.160 4.340 0.002 0.000 0.210 85 L C 2.509 179.396 176.870 0.028 0.000 1.076 85 L CA 1.169 56.030 54.840 0.034 0.000 0.749 85 L CB -0.886 41.208 42.059 0.057 0.000 0.893 85 L HN 0.358 nan 8.230 nan 0.000 0.432 86 A N -0.162 122.679 122.820 0.034 0.000 1.858 86 A HA -0.158 4.164 4.320 0.002 0.000 0.216 86 A C 2.365 179.953 177.584 0.006 0.000 1.190 86 A CA 1.985 54.032 52.037 0.018 0.000 0.617 86 A CB -0.943 18.068 19.000 0.018 0.000 0.827 86 A HN 0.159 nan 8.150 nan 0.000 0.443 87 V N 0.230 120.148 119.914 0.006 0.000 2.261 87 V HA -0.224 3.897 4.120 0.002 0.000 0.246 87 V C 2.657 178.753 176.094 0.003 0.000 1.047 87 V CA 2.115 64.415 62.300 0.001 0.000 1.015 87 V CB -0.801 31.023 31.823 0.002 0.000 0.642 87 V HN 0.439 nan 8.190 nan 0.000 0.446 88 R N 0.392 120.895 120.500 0.006 0.000 2.235 88 R HA 0.030 4.371 4.340 0.002 0.000 0.213 88 R C 1.719 178.022 176.300 0.006 0.000 1.059 88 R CA 0.520 56.623 56.100 0.005 0.000 0.997 88 R CB -0.945 29.358 30.300 0.006 0.000 0.884 88 R HN 0.525 nan 8.270 nan 0.000 0.462 89 N N 0.821 119.525 118.700 0.007 0.000 2.422 89 N HA -0.073 4.668 4.740 0.002 0.000 0.181 89 N C -0.444 175.069 175.510 0.004 0.000 1.080 89 N CA 0.358 53.412 53.050 0.006 0.000 0.893 89 N CB 0.215 38.706 38.487 0.008 0.000 0.973 89 N HN 0.205 nan 8.380 nan 0.000 0.456 90 D N 0.502 120.903 120.400 0.002 0.000 2.349 90 D HA 0.091 4.732 4.640 0.002 0.000 0.232 90 D C 0.929 177.231 176.300 0.003 0.000 1.071 90 D CA -0.297 53.703 54.000 0.001 0.000 0.832 90 D CB 1.293 42.090 40.800 -0.004 0.000 1.086 90 D HN -0.093 nan 8.370 nan 0.000 0.504 91 E N 2.380 122.583 120.200 0.005 0.000 2.171 91 E HA -0.234 4.117 4.350 0.002 0.000 0.197 91 E C 0.738 177.343 176.600 0.008 0.000 0.997 91 E CA 1.271 57.675 56.400 0.007 0.000 0.810 91 E CB 0.414 30.118 29.700 0.008 0.000 0.738 91 E HN 0.653 nan 8.360 nan 0.000 0.467 92 E N -0.393 119.813 120.200 0.010 0.000 2.166 92 E HA 0.007 4.358 4.350 0.002 0.000 0.192 92 E C 2.212 178.818 176.600 0.010 0.000 0.967 92 E CA -0.010 56.398 56.400 0.014 0.000 0.840 92 E CB 0.200 29.913 29.700 0.023 0.000 0.795 92 E HN 0.186 nan 8.360 nan 0.000 0.470 93 L N 1.388 122.612 121.223 0.003 0.000 2.056 93 L HA -0.187 4.155 4.340 0.002 0.000 0.207 93 L C 2.387 179.257 176.870 0.000 0.000 1.078 93 L CA 0.966 55.804 54.840 -0.004 0.000 0.749 93 L CB -0.377 41.673 42.059 -0.015 0.000 0.901 93 L HN 0.172 nan 8.230 nan 0.000 0.433 94 N N 0.677 119.378 118.700 0.002 0.000 2.060 94 N HA -0.296 4.445 4.740 0.002 0.000 0.195 94 N C 1.797 177.310 175.510 0.005 0.000 1.028 94 N CA 1.884 54.937 53.050 0.004 0.000 0.861 94 N CB -0.085 38.404 38.487 0.004 0.000 1.029 94 N HN 0.195 nan 8.380 nan 0.000 0.428 95 K N -0.417 119.987 120.400 0.006 0.000 2.062 95 K HA -0.090 4.231 4.320 0.002 0.000 0.205 95 K C 1.965 178.570 176.600 0.008 0.000 1.051 95 K CA 0.873 57.164 56.287 0.008 0.000 0.941 95 K CB -0.305 32.200 32.500 0.009 0.000 0.719 95 K HN 0.229 nan 8.250 nan 0.000 0.440 96 L N 1.303 122.532 121.223 0.009 0.000 2.187 96 L HA -0.074 4.267 4.340 0.002 0.000 0.213 96 L C 1.110 177.985 176.870 0.009 0.000 1.100 96 L CA 1.664 56.510 54.840 0.010 0.000 0.765 96 L CB -0.008 42.058 42.059 0.011 0.000 0.904 96 L HN 0.200 nan 8.230 nan 0.000 0.437 97 L N -0.864 120.363 121.223 0.007 0.000 3.141 97 L HA 0.318 4.660 4.340 0.002 0.000 0.267 97 L C 1.767 178.641 176.870 0.006 0.000 1.281 97 L CA 0.238 55.082 54.840 0.007 0.000 1.037 97 L CB -0.127 41.935 42.059 0.005 0.000 1.407 97 L HN 0.214 nan 8.230 nan 0.000 0.566 98 G N 0.095 108.899 108.800 0.007 0.000 2.484 98 G HA2 -0.124 3.837 3.960 0.002 0.000 0.218 98 G HA3 -0.124 3.837 3.960 0.002 0.000 0.218 98 G C 1.264 176.167 174.900 0.006 0.000 1.130 98 G CA 0.169 45.272 45.100 0.006 0.000 0.784 98 G HN 0.139 nan 8.290 nan 0.000 0.543 99 R N 0.152 120.656 120.500 0.007 0.000 2.791 99 R HA 0.409 4.751 4.340 0.002 0.000 0.357 99 R C -0.922 175.382 176.300 0.008 0.000 1.173 99 R CA -0.236 55.869 56.100 0.007 0.000 1.060 99 R CB 0.305 30.610 30.300 0.008 0.000 1.406 99 R HN 0.167 nan 8.270 nan 0.000 0.580 100 V N 0.248 120.166 119.914 0.007 0.000 2.709 100 V HA 0.416 4.538 4.120 0.002 0.000 0.308 100 V C -0.070 176.027 176.094 0.005 0.000 1.062 100 V CA -0.634 61.671 62.300 0.007 0.000 0.901 100 V CB 2.641 34.469 31.823 0.008 0.000 1.003 100 V HN 0.100 nan 8.190 nan 0.000 0.425 101 T N 5.494 120.051 114.554 0.005 0.000 2.779 101 T HA 0.603 4.955 4.350 0.002 0.000 0.280 101 T C -0.237 174.465 174.700 0.002 0.000 0.987 101 T CA -0.117 61.985 62.100 0.003 0.000 0.966 101 T CB 0.887 69.756 68.868 0.002 0.000 0.933 101 T HN 0.392 nan 8.240 nan 0.000 0.442 102 I N 3.298 123.868 120.570 -0.000 0.000 2.291 102 I HA 0.380 4.551 4.170 0.002 0.000 0.290 102 I C 1.019 177.133 176.117 -0.006 0.000 1.050 102 I CA -0.718 60.581 61.300 -0.002 0.000 1.245 102 I CB 0.706 38.705 38.000 -0.002 0.000 1.405 102 I HN 0.690 nan 8.210 nan 0.000 0.478 103 A N 5.924 128.741 122.820 -0.005 0.000 2.587 103 A HA 0.000 4.322 4.320 0.002 0.000 0.233 103 A C 1.060 178.635 177.584 -0.015 0.000 1.049 103 A CA 0.134 52.166 52.037 -0.008 0.000 0.754 103 A CB 0.108 19.105 19.000 -0.006 0.000 0.977 103 A HN 0.830 nan 8.150 nan 0.000 0.509 104 Q N -0.242 119.547 119.800 -0.018 0.000 2.450 104 Q HA -0.231 4.110 4.340 0.002 0.000 0.255 104 Q C 1.150 177.128 176.000 -0.037 0.000 1.003 104 Q CA 1.474 57.261 55.803 -0.026 0.000 1.097 104 Q CB -2.061 26.660 28.738 -0.029 0.000 1.544 104 Q HN 1.260 nan 8.270 nan 0.000 0.531 105 G N -0.692 108.091 108.800 -0.029 0.000 2.623 105 G HA2 0.302 4.263 3.960 0.002 0.000 0.214 105 G HA3 0.302 4.263 3.960 0.002 0.000 0.214 105 G C 0.944 175.826 174.900 -0.029 0.000 1.138 105 G CA 0.966 46.047 45.100 -0.032 0.000 0.794 105 G HN 0.875 nan 8.290 nan 0.000 0.535 106 G N -0.933 107.854 108.800 -0.023 0.000 2.601 106 G HA2 0.063 4.024 3.960 0.002 0.000 0.261 106 G HA3 0.063 4.024 3.960 0.002 0.000 0.261 106 G C 0.153 175.047 174.900 -0.011 0.000 1.289 106 G CA 0.902 45.991 45.100 -0.018 0.000 0.920 106 G HN 1.552 nan 8.290 nan 0.000 0.571 107 V N -2.771 117.138 119.914 -0.008 0.000 3.155 107 V HA 0.838 4.959 4.120 0.002 0.000 0.313 107 V C 0.652 176.745 176.094 -0.001 0.000 1.162 107 V CA -1.306 60.991 62.300 -0.004 0.000 1.048 107 V CB 1.771 33.592 31.823 -0.002 0.000 1.092 107 V HN 1.065 nan 8.190 nan 0.000 0.447 108 L N 1.920 123.144 121.223 0.001 0.000 2.367 108 L HA 0.411 4.752 4.340 0.002 0.000 0.275 108 L C -2.066 174.806 176.870 0.003 0.000 1.129 108 L CA -1.339 53.503 54.840 0.004 0.000 0.839 108 L CB 0.910 42.972 42.059 0.005 0.000 1.133 108 L HN 0.561 nan 8.230 nan 0.000 0.453 109 P HA 0.029 nan 4.420 nan 0.000 0.258 109 P C -0.932 176.370 177.300 0.004 0.000 1.187 109 P CA 0.416 63.518 63.100 0.004 0.000 0.767 109 P CB 0.232 31.936 31.700 0.005 0.000 0.770 110 N N 3.656 122.357 118.700 0.003 0.000 2.697 110 N HA 0.258 4.999 4.740 0.002 0.000 0.271 110 N C -1.754 173.758 175.510 0.002 0.000 1.149 110 N CA -0.341 52.711 53.050 0.003 0.000 0.939 110 N CB 0.692 39.181 38.487 0.003 0.000 1.534 110 N HN 0.093 nan 8.380 nan 0.000 0.556 111 I N 2.222 122.793 120.570 0.002 0.000 2.378 111 I HA 0.319 4.490 4.170 0.002 0.000 0.291 111 I C 0.167 176.285 176.117 0.002 0.000 0.992 111 I CA -0.913 60.388 61.300 0.002 0.000 1.154 111 I CB 1.736 39.737 38.000 0.002 0.000 1.315 111 I HN 0.250 nan 8.210 nan 0.000 0.448 112 Q N 3.824 123.625 119.800 0.001 0.000 2.313 112 Q HA 0.152 4.493 4.340 0.002 0.000 0.266 112 Q C 1.116 177.117 176.000 0.001 0.000 0.989 112 Q CA 0.062 55.866 55.803 0.001 0.000 0.890 112 Q CB 1.214 29.953 28.738 0.001 0.000 1.200 112 Q HN 0.715 nan 8.270 nan 0.000 0.396 113 S N 1.877 117.578 115.700 0.001 0.000 2.393 113 S HA -0.221 4.251 4.470 0.002 0.000 0.235 113 S C 1.912 176.513 174.600 0.001 0.000 1.061 113 S CA 2.020 60.221 58.200 0.001 0.000 1.129 113 S CB -0.564 62.636 63.200 0.001 0.000 1.011 113 S HN 0.711 nan 8.310 nan 0.000 0.436 114 V N 0.934 120.849 119.914 0.001 0.000 2.546 114 V HA -0.146 3.975 4.120 0.002 0.000 0.254 114 V C 1.655 177.750 176.094 0.001 0.000 1.076 114 V CA 1.819 64.120 62.300 0.001 0.000 1.087 114 V CB -0.982 30.841 31.823 0.001 0.000 0.674 114 V HN 0.536 nan 8.190 nan 0.000 0.470 115 L N -0.442 120.782 121.223 0.001 0.000 2.492 115 L HA 0.248 4.589 4.340 0.002 0.000 0.223 115 L C 1.221 178.091 176.870 0.001 0.000 1.132 115 L CA 0.108 54.948 54.840 0.001 0.000 0.850 115 L CB -0.377 41.682 42.059 0.001 0.000 0.966 115 L HN 0.291 nan 8.230 nan 0.000 0.454 116 L N 1.516 122.740 121.223 0.001 0.000 2.439 116 L HA 0.188 4.529 4.340 0.002 0.000 0.269 116 L C -1.716 175.155 176.870 0.001 0.000 1.179 116 L CA -1.618 53.222 54.840 0.001 0.000 0.828 116 L CB -0.036 42.024 42.059 0.001 0.000 1.106 116 L HN -0.073 nan 8.230 nan 0.000 0.467 117 P HA 0.403 nan 4.420 nan 0.000 0.281 117 P C -0.761 176.539 177.300 0.001 0.000 1.249 117 P CA -0.449 62.652 63.100 0.001 0.000 0.810 117 P CB 2.132 33.832 31.700 0.001 0.000 1.008 118 K N 0.325 120.726 120.400 0.001 0.000 2.210 118 K HA 0.338 4.659 4.320 0.002 0.000 0.256 118 K C -0.661 175.939 176.600 0.001 0.000 0.854 118 K CA -0.678 55.609 56.287 0.001 0.000 0.706 118 K CB 1.120 33.620 32.500 0.001 0.000 1.474 118 K HN 0.610 nan 8.250 nan 0.000 0.371 119 K N 0.000 120.400 120.400 0.001 0.000 2.780 119 K HA 0.000 4.321 4.320 0.002 0.000 0.191 119 K CA 0.000 56.287 56.287 0.001 0.000 0.838 119 K CB 0.000 32.500 32.500 0.001 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543