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 1ibv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELDAKLNKL GVDRIAISPY KQWTRGYMEP GNIGNGYVTG LKVDAGVRDK DATA SEQUENCE SDNNVLDGIV SYDRAETKNA YIGQINMTTA S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 2 E N 0.186 120.380 120.200 -0.011 0.000 2.267 2 E HA -0.108 4.242 4.350 0.000 0.000 0.197 2 E C 1.481 178.073 176.600 -0.013 0.000 0.998 2 E CA 1.645 58.039 56.400 -0.010 0.000 0.830 2 E CB -0.312 29.384 29.700 -0.008 0.000 0.751 2 E HN 0.594 nan 8.360 nan 0.000 0.491 3 L N 0.587 121.801 121.223 -0.015 0.000 2.056 3 L HA -0.110 4.230 4.340 0.000 0.000 0.207 3 L C 1.560 178.416 176.870 -0.023 0.000 1.078 3 L CA 2.025 56.854 54.840 -0.018 0.000 0.749 3 L CB -0.552 41.495 42.059 -0.021 0.000 0.901 3 L HN 0.073 nan 8.230 nan 0.000 0.433 4 D N -0.006 120.379 120.400 -0.025 0.000 2.149 4 D HA -0.220 4.420 4.640 0.000 0.000 0.198 4 D C 2.089 178.376 176.300 -0.022 0.000 0.990 4 D CA 1.483 55.466 54.000 -0.028 0.000 0.839 4 D CB 0.064 40.848 40.800 -0.027 0.000 0.948 4 D HN 0.540 nan 8.370 nan 0.000 0.460 5 A N 1.548 124.358 122.820 -0.017 0.000 1.908 5 A HA -0.239 4.081 4.320 0.000 0.000 0.218 5 A C 2.117 179.692 177.584 -0.014 0.000 1.181 5 A CA 1.589 53.618 52.037 -0.014 0.000 0.627 5 A CB -0.362 18.631 19.000 -0.011 0.000 0.818 5 A HN 0.176 nan 8.150 nan 0.000 0.445 6 K N -0.836 119.555 120.400 -0.015 0.000 2.057 6 K HA -0.048 4.272 4.320 0.000 0.000 0.206 6 K C 1.786 178.376 176.600 -0.017 0.000 1.050 6 K CA 1.117 57.396 56.287 -0.014 0.000 0.935 6 K CB -0.341 32.151 32.500 -0.014 0.000 0.715 6 K HN 0.263 nan 8.250 nan 0.000 0.439 7 L N 2.081 123.291 121.223 -0.023 0.000 2.012 7 L HA -0.202 4.138 4.340 0.000 0.000 0.210 7 L C 1.641 178.497 176.870 -0.024 0.000 1.073 7 L CA 1.724 56.548 54.840 -0.028 0.000 0.748 7 L CB -1.251 40.783 42.059 -0.041 0.000 0.891 7 L HN 0.257 nan 8.230 nan 0.000 0.431 8 N N -0.563 118.124 118.700 -0.022 0.000 2.149 8 N HA -0.229 4.512 4.740 0.000 0.000 0.188 8 N C 1.521 177.023 175.510 -0.012 0.000 1.019 8 N CA 1.087 54.127 53.050 -0.017 0.000 0.857 8 N CB -0.107 38.371 38.487 -0.015 0.000 0.997 8 N HN 0.365 nan 8.380 nan 0.000 0.426 9 K N 0.565 120.959 120.400 -0.011 0.000 2.442 9 K HA -0.031 4.290 4.320 0.000 0.000 0.198 9 K C 1.300 177.895 176.600 -0.008 0.000 1.044 9 K CA 0.607 56.889 56.287 -0.008 0.000 0.948 9 K CB 0.092 32.588 32.500 -0.008 0.000 0.762 9 K HN 0.278 nan 8.250 nan 0.000 0.472 10 L N -0.991 120.226 121.223 -0.010 0.000 2.585 10 L HA 0.151 4.491 4.340 0.000 0.000 0.226 10 L C 1.123 177.989 176.870 -0.007 0.000 1.113 10 L CA 0.285 55.120 54.840 -0.008 0.000 0.876 10 L CB 0.285 42.337 42.059 -0.011 0.000 1.072 10 L HN 0.386 nan 8.230 nan 0.000 0.468 11 G N 0.350 109.146 108.800 -0.008 0.000 2.157 11 G HA2 -0.220 3.740 3.960 0.000 0.000 0.239 11 G HA3 -0.220 3.740 3.960 0.000 0.000 0.239 11 G C 0.084 174.979 174.900 -0.009 0.000 0.982 11 G CA -0.040 45.057 45.100 -0.006 0.000 0.650 11 G HN 0.082 nan 8.290 nan 0.000 0.527 12 V N 1.152 121.055 119.914 -0.018 0.000 2.532 12 V HA 0.680 4.800 4.120 0.000 0.000 0.295 12 V C 0.017 176.088 176.094 -0.039 0.000 1.041 12 V CA 0.198 62.480 62.300 -0.030 0.000 0.926 12 V CB 1.763 33.560 31.823 -0.042 0.000 0.992 12 V HN 0.652 nan 8.190 nan 0.000 0.457 13 D N 1.891 122.261 120.400 -0.050 0.000 2.947 13 D HA 0.422 5.062 4.640 0.000 0.000 0.224 13 D C -0.272 175.976 176.300 -0.086 0.000 1.230 13 D CA -0.886 53.083 54.000 -0.052 0.000 0.871 13 D CB 1.460 42.243 40.800 -0.028 0.000 1.671 13 D HN 0.316 nan 8.370 nan 0.000 0.507 14 R N 1.881 122.323 120.500 -0.096 0.000 2.568 14 R HA 0.311 4.651 4.340 0.000 0.000 0.288 14 R C -0.000 176.250 176.300 -0.083 0.000 1.077 14 R CA -0.443 55.574 56.100 -0.137 0.000 1.102 14 R CB -0.255 29.961 30.300 -0.139 0.000 1.278 14 R HN 0.472 nan 8.270 nan 0.000 0.560 15 I N 1.340 121.883 120.570 -0.045 0.000 2.496 15 I HA 0.156 4.326 4.170 0.000 0.000 0.285 15 I C 0.355 176.478 176.117 0.011 0.000 1.080 15 I CA -0.017 61.275 61.300 -0.013 0.000 1.404 15 I CB 1.244 39.242 38.000 -0.003 0.000 1.403 15 I HN 0.088 nan 8.210 nan 0.000 0.539 16 A N 8.248 131.083 122.820 0.024 0.000 2.876 16 A HA 0.575 4.895 4.320 0.000 0.000 0.309 16 A C -0.813 176.797 177.584 0.044 0.000 1.168 16 A CA -0.410 51.662 52.037 0.057 0.000 0.762 16 A CB 0.246 19.294 19.000 0.081 0.000 1.262 16 A HN 0.449 nan 8.150 nan 0.000 0.435 17 I N 1.128 121.717 120.570 0.032 0.000 2.441 17 I HA 0.478 4.648 4.170 0.000 0.000 0.295 17 I C 0.589 176.706 176.117 -0.001 0.000 0.994 17 I CA -0.391 60.920 61.300 0.018 0.000 1.144 17 I CB 1.849 39.857 38.000 0.014 0.000 1.314 17 I HN 0.508 nan 8.210 nan 0.000 0.445 18 S N 7.274 122.969 115.700 -0.009 0.000 2.462 18 S HA 0.519 4.990 4.470 0.000 0.000 0.294 18 S C -1.539 173.038 174.600 -0.038 0.000 1.144 18 S CA -1.151 57.011 58.200 -0.063 0.000 1.088 18 S CB 1.207 64.381 63.200 -0.043 0.000 1.009 18 S HN 0.526 nan 8.310 nan 0.000 0.484 19 P HA 0.136 nan 4.420 nan 0.000 0.253 19 P C -0.517 176.909 177.300 0.210 0.000 1.260 19 P CA -0.010 63.117 63.100 0.044 0.000 0.800 19 P CB -0.023 31.702 31.700 0.041 0.000 1.162 20 Y N 0.939 121.280 120.300 0.070 0.000 2.408 20 Y HA 0.378 4.929 4.550 0.000 0.000 0.324 20 Y C 1.198 177.083 175.900 -0.026 0.000 1.302 20 Y CA -2.342 55.799 58.100 0.069 0.000 1.384 20 Y CB 0.474 39.059 38.460 0.208 0.000 1.367 20 Y HN -0.231 nan 8.280 nan 0.000 0.525 21 K N 1.249 121.664 120.400 0.026 0.000 2.248 21 K HA 0.175 4.495 4.320 0.000 0.000 0.281 21 K C 0.442 176.814 176.600 -0.380 0.000 1.054 21 K CA 0.186 56.368 56.287 -0.175 0.000 0.903 21 K CB 0.574 32.921 32.500 -0.255 0.000 1.077 21 K HN 0.766 nan 8.250 nan 0.000 0.474 22 Q N 2.539 122.197 119.800 -0.237 0.000 2.755 22 Q HA -0.213 4.127 4.340 0.000 0.000 0.190 22 Q C -0.808 175.154 176.000 -0.063 0.000 2.840 22 Q CA 1.598 57.254 55.803 -0.246 0.000 0.265 22 Q CB -0.849 27.607 28.738 -0.469 0.000 0.240 22 Q HN 0.696 nan 8.270 nan 0.000 0.447 23 W N 2.719 124.095 121.300 0.126 0.000 2.184 23 W HA 0.400 5.060 4.660 0.000 0.000 0.338 23 W C 0.794 177.386 176.519 0.122 0.000 1.257 23 W CA 0.526 57.958 57.345 0.145 0.000 1.243 23 W CB -0.139 29.445 29.460 0.207 0.000 1.122 23 W HN 0.312 nan 8.180 nan 0.000 0.585 24 T N 0.956 115.713 114.554 0.339 0.000 2.881 24 T HA 0.781 5.131 4.350 0.000 0.000 0.278 24 T C -0.007 174.778 174.700 0.141 0.000 0.982 24 T CA -0.889 61.319 62.100 0.179 0.000 0.989 24 T CB 1.974 70.921 68.868 0.133 0.000 1.058 24 T HN 0.305 nan 8.240 nan 0.000 0.529 25 R N -1.107 119.423 120.500 0.051 0.000 2.855 25 R HA 0.665 5.005 4.340 0.000 0.000 0.266 25 R C 0.000 176.315 176.300 0.025 0.000 1.034 25 R CA -1.151 54.949 56.100 0.001 0.000 0.944 25 R CB 1.863 32.084 30.300 -0.132 0.000 1.219 25 R HN 0.875 nan 8.270 nan 0.000 0.474 26 G N 0.188 108.999 108.800 0.018 0.000 2.448 26 G HA2 0.193 4.153 3.960 0.000 0.000 0.285 26 G HA3 0.193 4.153 3.960 0.000 0.000 0.285 26 G C -1.088 173.862 174.900 0.083 0.000 1.176 26 G CA -0.163 44.966 45.100 0.048 0.000 0.852 26 G HN 0.486 nan 8.290 nan 0.000 0.530 27 Y N 1.431 121.727 120.300 -0.007 0.000 2.712 27 Y HA 0.145 4.695 4.550 0.000 0.000 0.333 27 Y C 1.527 177.432 175.900 0.009 0.000 1.225 27 Y CA 0.737 58.850 58.100 0.021 0.000 1.499 27 Y CB 0.318 38.784 38.460 0.010 0.000 1.288 27 Y HN 0.714 nan 8.280 nan 0.000 0.575 28 M N 0.795 120.078 119.600 -0.529 0.000 2.995 28 M HA -0.270 4.210 4.480 0.000 0.000 0.207 28 M C -0.106 176.072 176.300 -0.203 0.000 0.593 28 M CA 1.034 56.052 55.300 -0.471 0.000 0.791 28 M CB -1.085 31.226 32.600 -0.480 0.000 2.827 28 M HN 0.646 nan 8.290 nan 0.000 0.293 29 E N 3.484 123.610 120.200 -0.122 0.000 2.392 29 E HA 0.159 4.509 4.350 0.000 0.000 0.264 29 E C -1.938 174.621 176.600 -0.070 0.000 1.024 29 E CA -1.207 55.148 56.400 -0.076 0.000 0.903 29 E CB 0.333 29.999 29.700 -0.058 0.000 0.963 29 E HN 0.185 nan 8.360 nan 0.000 0.432 30 P HA -0.016 nan 4.420 nan 0.000 0.271 30 P C 0.630 177.914 177.300 -0.026 0.000 1.218 30 P CA 0.363 63.445 63.100 -0.031 0.000 0.780 30 P CB 0.975 32.668 31.700 -0.011 0.000 0.901 31 G N 1.577 110.366 108.800 -0.018 0.000 2.268 31 G HA2 -0.212 3.748 3.960 0.000 0.000 0.240 31 G HA3 -0.212 3.748 3.960 0.000 0.000 0.240 31 G C 0.378 175.256 174.900 -0.036 0.000 1.010 31 G CA -0.290 44.802 45.100 -0.013 0.000 0.618 31 G HN 0.595 nan 8.290 nan 0.000 0.516 32 N N 0.708 119.376 118.700 -0.052 0.000 2.479 32 N HA 0.460 5.200 4.740 0.000 0.000 0.257 32 N C 0.333 175.837 175.510 -0.010 0.000 1.232 32 N CA 0.257 53.282 53.050 -0.042 0.000 0.920 32 N CB 0.524 38.996 38.487 -0.025 0.000 1.105 32 N HN 0.420 nan 8.380 nan 0.000 0.444 33 I N 0.931 121.502 120.570 0.001 0.000 2.339 33 I HA 0.495 4.665 4.170 0.000 0.000 0.290 33 I C 0.912 177.043 176.117 0.023 0.000 0.994 33 I CA -0.287 61.019 61.300 0.011 0.000 1.191 33 I CB 0.966 38.972 38.000 0.009 0.000 1.343 33 I HN 0.581 nan 8.210 nan 0.000 0.458 34 G N 4.960 113.776 108.800 0.027 0.000 2.497 34 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 34 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 34 G C -0.749 174.188 174.900 0.062 0.000 1.288 34 G CA -0.844 44.277 45.100 0.035 0.000 0.899 34 G HN 0.564 nan 8.290 nan 0.000 0.608 35 N N 0.369 119.106 118.700 0.063 0.000 2.416 35 N HA 0.424 5.164 4.740 0.000 0.000 0.267 35 N C 0.712 176.289 175.510 0.111 0.000 1.294 35 N CA 0.615 53.730 53.050 0.109 0.000 0.891 35 N CB 1.260 39.788 38.487 0.067 0.000 1.238 35 N HN 1.023 nan 8.380 nan 0.000 0.508 36 G N -0.126 108.713 108.800 0.065 0.000 3.211 36 G HA2 0.668 4.628 3.960 0.000 0.000 0.262 36 G HA3 0.668 4.628 3.960 0.000 0.000 0.262 36 G C -1.578 173.281 174.900 -0.070 0.000 1.352 36 G CA -0.503 44.513 45.100 -0.139 0.000 1.004 36 G HN 0.111 nan 8.290 nan 0.000 0.559 37 Y N -3.074 117.132 120.300 -0.156 0.000 2.624 37 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 37 Y C -1.170 174.665 175.900 -0.110 0.000 1.155 37 Y CA -1.756 56.244 58.100 -0.167 0.000 1.046 37 Y CB 0.980 39.156 38.460 -0.475 0.000 1.316 37 Y HN 0.479 nan 8.280 nan 0.000 0.457 38 V N 1.620 121.660 119.914 0.211 0.000 2.769 38 V HA 0.815 4.935 4.120 0.000 0.000 0.312 38 V C -0.272 175.890 176.094 0.114 0.000 1.061 38 V CA -0.261 62.119 62.300 0.135 0.000 0.931 38 V CB 1.737 33.605 31.823 0.075 0.000 1.010 38 V HN 1.073 nan 8.190 nan 0.000 0.433 39 T N 1.612 116.217 114.554 0.084 0.000 2.831 39 T HA 0.905 5.256 4.350 0.000 0.000 0.287 39 T C -0.321 174.394 174.700 0.026 0.000 1.070 39 T CA 0.168 62.288 62.100 0.033 0.000 1.010 39 T CB 1.958 70.829 68.868 0.006 0.000 1.264 39 T HN 1.189 nan 8.240 nan 0.000 0.532 40 G N 0.387 109.194 108.800 0.012 0.000 2.645 40 G HA2 0.599 4.559 3.960 0.000 0.000 0.292 40 G HA3 0.599 4.559 3.960 0.000 0.000 0.292 40 G C -2.337 172.566 174.900 0.006 0.000 1.415 40 G CA -0.691 44.417 45.100 0.013 0.000 0.785 40 G HN 0.676 nan 8.290 nan 0.000 0.483 41 L N 0.817 122.045 121.223 0.008 0.000 2.325 41 L HA 0.661 5.001 4.340 0.000 0.000 0.281 41 L C 0.058 176.932 176.870 0.007 0.000 1.004 41 L CA -0.545 54.299 54.840 0.006 0.000 0.823 41 L CB 1.866 43.929 42.059 0.007 0.000 1.236 41 L HN 0.564 nan 8.230 nan 0.000 0.415 42 K N 3.399 123.801 120.400 0.004 0.000 2.541 42 K HA 0.774 5.094 4.320 0.000 0.000 0.250 42 K C -1.665 174.938 176.600 0.004 0.000 0.950 42 K CA -0.589 55.700 56.287 0.003 0.000 0.805 42 K CB 1.947 34.445 32.500 -0.003 0.000 1.166 42 K HN 0.394 nan 8.250 nan 0.000 0.430 43 V N 0.495 120.413 119.914 0.007 0.000 2.525 43 V HA 0.660 4.780 4.120 0.000 0.000 0.299 43 V C -1.040 175.059 176.094 0.009 0.000 1.034 43 V CA -0.715 61.590 62.300 0.009 0.000 0.863 43 V CB 1.673 33.502 31.823 0.010 0.000 0.999 43 V HN 0.770 nan 8.190 nan 0.000 0.423 44 D N 2.330 122.736 120.400 0.010 0.000 2.623 44 D HA 0.796 5.437 4.640 0.000 0.000 0.241 44 D C -0.857 175.451 176.300 0.014 0.000 1.241 44 D CA -0.244 53.761 54.000 0.008 0.000 0.788 44 D CB 2.700 43.500 40.800 0.000 0.000 1.413 44 D HN 1.032 nan 8.370 nan 0.000 0.429 45 A N 0.119 122.947 122.820 0.014 0.000 2.414 45 A HA 0.840 5.160 4.320 0.000 0.000 0.306 45 A C -0.321 177.273 177.584 0.016 0.000 1.054 45 A CA -0.444 51.605 52.037 0.019 0.000 0.724 45 A CB 2.080 21.091 19.000 0.018 0.000 1.267 45 A HN 0.486 nan 8.150 nan 0.000 0.418 46 G N -0.312 108.501 108.800 0.021 0.000 2.574 46 G HA2 0.775 4.735 3.960 0.000 0.000 0.299 46 G HA3 0.775 4.735 3.960 0.000 0.000 0.299 46 G C -0.622 174.291 174.900 0.023 0.000 1.298 46 G CA 0.004 45.115 45.100 0.018 0.000 0.952 46 G HN 1.903 nan 8.290 nan 0.000 0.477 47 V N -1.467 118.459 119.914 0.019 0.000 3.126 47 V HA 1.031 5.152 4.120 0.000 0.000 0.314 47 V C -0.563 175.542 176.094 0.018 0.000 1.138 47 V CA -1.438 60.873 62.300 0.019 0.000 1.034 47 V CB 1.958 33.790 31.823 0.015 0.000 1.075 47 V HN 1.229 nan 8.190 nan 0.000 0.442 48 R N 0.283 120.793 120.500 0.017 0.000 2.579 48 R HA 0.413 4.753 4.340 0.000 0.000 0.260 48 R C -1.834 174.474 176.300 0.013 0.000 1.103 48 R CA -0.351 55.758 56.100 0.016 0.000 0.942 48 R CB 1.615 31.927 30.300 0.019 0.000 1.251 48 R HN 0.821 nan 8.270 nan 0.000 0.450 49 D N 2.988 123.395 120.400 0.011 0.000 2.450 49 D HA 0.050 4.690 4.640 0.000 0.000 0.247 49 D C -0.277 176.028 176.300 0.009 0.000 1.162 49 D CA 0.178 54.183 54.000 0.009 0.000 0.879 49 D CB 1.044 41.848 40.800 0.008 0.000 1.163 49 D HN 0.315 nan 8.370 nan 0.000 0.472 50 K N 1.318 121.723 120.400 0.007 0.000 2.489 50 K HA 0.065 4.385 4.320 0.000 0.000 0.278 50 K C -0.058 176.546 176.600 0.006 0.000 1.000 50 K CA 0.076 56.367 56.287 0.007 0.000 1.012 50 K CB 0.337 32.840 32.500 0.005 0.000 0.903 50 K HN 0.451 nan 8.250 nan 0.000 0.485 51 S N 1.376 117.079 115.700 0.006 0.000 2.810 51 S HA 0.327 4.797 4.470 0.000 0.000 0.315 51 S C -0.071 174.530 174.600 0.003 0.000 1.138 51 S CA -0.343 57.860 58.200 0.005 0.000 0.889 51 S CB 1.018 64.222 63.200 0.006 0.000 1.236 51 S HN 0.655 nan 8.310 nan 0.000 0.548 52 D N 0.002 120.403 120.400 0.003 0.000 2.325 52 D HA 0.025 4.665 4.640 0.000 0.000 0.234 52 D C -0.699 175.601 176.300 0.001 0.000 1.122 52 D CA -0.210 53.791 54.000 0.001 0.000 0.850 52 D CB -0.819 39.982 40.800 0.001 0.000 0.921 52 D HN 0.443 nan 8.370 nan 0.000 0.513 53 N N 1.415 120.116 118.700 0.002 0.000 2.564 53 N HA 0.106 4.846 4.740 0.000 0.000 0.248 53 N C 0.461 175.971 175.510 0.001 0.000 0.986 53 N CA -0.499 52.552 53.050 0.001 0.000 0.921 53 N CB 1.242 39.730 38.487 0.002 0.000 1.136 53 N HN -0.019 nan 8.380 nan 0.000 0.509 54 N N 0.680 119.379 118.700 -0.002 0.000 2.104 54 N HA -0.105 4.636 4.740 0.000 0.000 0.190 54 N C 1.572 177.079 175.510 -0.005 0.000 1.024 54 N CA 1.090 54.137 53.050 -0.004 0.000 0.853 54 N CB 0.266 38.749 38.487 -0.008 0.000 1.008 54 N HN 0.173 nan 8.380 nan 0.000 0.424 55 V N 2.475 122.385 119.914 -0.007 0.000 2.233 55 V HA -0.220 3.900 4.120 0.000 0.000 0.247 55 V C 2.546 178.641 176.094 0.001 0.000 1.050 55 V CA 1.421 63.716 62.300 -0.009 0.000 1.010 55 V CB -0.707 31.110 31.823 -0.010 0.000 0.637 55 V HN 0.242 nan 8.190 nan 0.000 0.444 56 L N -0.053 121.173 121.223 0.006 0.000 2.081 56 L HA -0.231 4.109 4.340 0.000 0.000 0.212 56 L C 2.389 179.271 176.870 0.020 0.000 1.080 56 L CA 1.639 56.487 54.840 0.014 0.000 0.754 56 L CB -0.890 41.176 42.059 0.011 0.000 0.893 56 L HN 0.383 nan 8.230 nan 0.000 0.433 57 D N 0.143 120.552 120.400 0.015 0.000 2.144 57 D HA -0.131 4.509 4.640 0.000 0.000 0.199 57 D C 2.132 178.449 176.300 0.029 0.000 0.984 57 D CA 1.538 55.549 54.000 0.019 0.000 0.834 57 D CB -0.290 40.517 40.800 0.012 0.000 0.955 57 D HN 0.365 nan 8.370 nan 0.000 0.465 58 G N 1.299 110.112 108.800 0.022 0.000 2.404 58 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 58 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 58 G C 1.660 176.608 174.900 0.079 0.000 1.174 58 G CA 0.235 45.352 45.100 0.028 0.000 0.780 58 G HN 0.145 nan 8.290 nan 0.000 0.537 59 I N 1.006 121.619 120.570 0.072 0.000 2.069 59 I HA -0.184 3.986 4.170 0.000 0.000 0.237 59 I C 3.011 179.207 176.117 0.133 0.000 1.053 59 I CA 1.060 62.437 61.300 0.127 0.000 1.311 59 I CB -1.337 36.707 38.000 0.074 0.000 1.030 59 I HN 0.044 nan 8.210 nan 0.000 0.398 60 V N 1.612 121.570 119.914 0.073 0.000 2.287 60 V HA -0.285 3.835 4.120 0.000 0.000 0.248 60 V C 2.758 178.882 176.094 0.050 0.000 1.053 60 V CA 2.297 64.626 62.300 0.048 0.000 1.027 60 V CB -1.139 30.703 31.823 0.031 0.000 0.646 60 V HN 0.591 nan 8.190 nan 0.000 0.447 61 S N -0.124 115.615 115.700 0.065 0.000 2.383 61 S HA -0.293 4.177 4.470 0.000 0.000 0.229 61 S C 1.916 176.571 174.600 0.091 0.000 1.030 61 S CA 1.844 60.082 58.200 0.063 0.000 1.002 61 S CB -0.832 62.405 63.200 0.062 0.000 0.829 61 S HN 0.685 nan 8.310 nan 0.000 0.467 62 Y N 2.160 122.452 120.300 -0.013 0.000 2.519 62 Y HA 0.252 4.803 4.550 0.000 0.000 0.311 62 Y C 1.281 177.165 175.900 -0.026 0.000 1.207 62 Y CA 0.145 58.234 58.100 -0.019 0.000 1.289 62 Y CB -0.457 37.990 38.460 -0.021 0.000 1.059 62 Y HN 0.383 nan 8.280 nan 0.000 0.507 63 D N -1.355 118.972 120.400 -0.121 0.000 2.531 63 D HA 0.072 4.712 4.640 0.000 0.000 0.263 63 D C 1.920 178.148 176.300 -0.120 0.000 1.057 63 D CA 0.198 54.088 54.000 -0.183 0.000 0.909 63 D CB 0.324 41.078 40.800 -0.077 0.000 1.236 63 D HN 0.109 nan 8.370 nan 0.000 0.494 64 R N 0.485 120.953 120.500 -0.054 0.000 2.148 64 R HA 0.100 4.441 4.340 0.000 0.000 0.223 64 R C 1.958 178.236 176.300 -0.036 0.000 1.088 64 R CA 0.997 57.082 56.100 -0.025 0.000 0.985 64 R CB -0.064 30.236 30.300 -0.000 0.000 0.880 64 R HN 0.139 nan 8.270 nan 0.000 0.451 65 A N 1.519 124.303 122.820 -0.060 0.000 1.930 65 A HA -0.110 4.210 4.320 0.000 0.000 0.215 65 A C 1.847 179.367 177.584 -0.107 0.000 1.176 65 A CA 0.851 52.853 52.037 -0.058 0.000 0.632 65 A CB -0.126 18.857 19.000 -0.029 0.000 0.819 65 A HN 0.252 nan 8.150 nan 0.000 0.445 66 E N -0.311 119.764 120.200 -0.209 0.000 2.204 66 E HA -0.120 4.231 4.350 0.000 0.000 0.194 66 E C 1.848 178.324 176.600 -0.206 0.000 0.989 66 E CA 1.511 57.755 56.400 -0.260 0.000 0.824 66 E CB -0.215 29.241 29.700 -0.407 0.000 0.756 66 E HN 0.814 nan 8.360 nan 0.000 0.477 67 T N -1.265 113.221 114.554 -0.112 0.000 3.081 67 T HA 0.084 4.435 4.350 0.000 0.000 0.250 67 T C 0.737 175.504 174.700 0.112 0.000 1.100 67 T CA -0.151 61.980 62.100 0.051 0.000 1.038 67 T CB 0.221 69.157 68.868 0.113 0.000 0.962 67 T HN -0.134 nan 8.240 nan 0.000 0.516 68 K N 1.269 121.691 120.400 0.037 0.000 2.174 68 K HA 0.243 4.563 4.320 0.000 0.000 0.275 68 K C 0.386 177.014 176.600 0.047 0.000 1.015 68 K CA -0.485 55.826 56.287 0.041 0.000 0.933 68 K CB 0.392 32.902 32.500 0.017 0.000 1.025 68 K HN 0.049 nan 8.250 nan 0.000 0.463 69 N N 0.395 119.125 118.700 0.050 0.000 1.347 69 N HA -0.325 4.416 4.740 0.000 0.000 0.141 69 N C -0.675 174.878 175.510 0.071 0.000 0.677 69 N CA 1.934 55.012 53.050 0.047 0.000 1.016 69 N CB -1.491 37.014 38.487 0.030 0.000 1.268 69 N HN 0.755 nan 8.380 nan 0.000 0.487 70 A N 0.863 123.717 122.820 0.057 0.000 2.522 70 A HA 0.225 4.546 4.320 0.000 0.000 0.256 70 A C -0.282 177.362 177.584 0.099 0.000 1.086 70 A CA 0.100 52.180 52.037 0.073 0.000 0.763 70 A CB -0.640 18.384 19.000 0.042 0.000 1.024 70 A HN 0.433 nan 8.150 nan 0.000 0.502 71 Y N 3.669 123.970 120.300 0.001 0.000 2.359 71 Y HA 0.433 4.983 4.550 0.000 0.000 0.334 71 Y C 0.688 176.581 175.900 -0.011 0.000 1.058 71 Y CA -0.007 58.089 58.100 -0.007 0.000 1.244 71 Y CB 0.640 39.105 38.460 0.007 0.000 1.187 71 Y HN 0.650 nan 8.280 nan 0.000 0.510 72 I N 3.150 123.379 120.570 -0.568 0.000 3.114 72 I HA 0.423 4.593 4.170 0.000 0.000 0.326 72 I C 1.104 176.793 176.117 -0.713 0.000 1.510 72 I CA -0.258 60.754 61.300 -0.481 0.000 0.918 72 I CB 0.152 38.009 38.000 -0.238 0.000 1.561 72 I HN 0.733 nan 8.210 nan 0.000 0.565 73 G N 2.039 109.939 108.800 -1.500 0.000 2.777 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 73 G C 0.789 175.438 174.900 -0.420 0.000 1.295 73 G CA 0.937 45.435 45.100 -1.004 0.000 0.800 73 G HN 0.665 nan 8.290 nan 0.000 0.637 74 Q N 0.201 119.836 119.800 -0.274 0.000 3.135 74 Q HA 0.433 4.773 4.340 0.000 0.000 0.344 74 Q C -1.065 174.843 176.000 -0.153 0.000 1.321 74 Q CA -0.452 55.260 55.803 -0.152 0.000 1.050 74 Q CB 0.580 29.269 28.738 -0.082 0.000 1.498 74 Q HN 0.256 nan 8.270 nan 0.000 0.503 75 I N 0.791 121.259 120.570 -0.170 0.000 2.525 75 I HA 0.127 4.297 4.170 0.000 0.000 0.301 75 I C 0.064 176.136 176.117 -0.074 0.000 0.992 75 I CA -0.678 60.548 61.300 -0.124 0.000 1.162 75 I CB 1.548 39.463 38.000 -0.141 0.000 1.332 75 I HN 0.195 nan 8.210 nan 0.000 0.458 76 N N 6.779 125.452 118.700 -0.045 0.000 2.521 76 N HA 0.239 4.979 4.740 0.000 0.000 0.236 76 N C -0.565 174.944 175.510 -0.002 0.000 1.067 76 N CA -0.222 52.819 53.050 -0.015 0.000 0.939 76 N CB 0.910 39.389 38.487 -0.015 0.000 1.201 76 N HN 0.557 nan 8.380 nan 0.000 0.511 77 M N 2.040 121.656 119.600 0.026 0.000 2.146 77 M HA 0.113 4.594 4.480 0.000 0.000 0.352 77 M C -0.414 175.906 176.300 0.033 0.000 1.343 77 M CA 0.242 55.566 55.300 0.040 0.000 1.115 77 M CB 0.307 32.968 32.600 0.102 0.000 1.657 77 M HN 0.208 nan 8.290 nan 0.000 0.471 78 T N 3.374 117.937 114.554 0.014 0.000 2.902 78 T HA 0.424 4.774 4.350 0.000 0.000 0.283 78 T C -0.375 174.327 174.700 0.004 0.000 1.009 78 T CA -0.521 61.583 62.100 0.005 0.000 1.051 78 T CB 1.445 70.312 68.868 -0.001 0.000 0.999 78 T HN 0.609 nan 8.240 nan 0.000 0.474 79 T N 2.397 116.949 114.554 -0.003 0.000 2.794 79 T HA 0.671 5.021 4.350 0.000 0.000 0.280 79 T C -0.329 174.365 174.700 -0.010 0.000 0.987 79 T CA -0.618 61.478 62.100 -0.007 0.000 0.993 79 T CB 1.175 70.034 68.868 -0.015 0.000 0.939 79 T HN 0.740 nan 8.240 nan 0.000 0.449 80 A N 2.713 125.525 122.820 -0.013 0.000 2.355 80 A HA 0.859 5.179 4.320 0.000 0.000 0.317 80 A C 0.047 177.621 177.584 -0.016 0.000 1.094 80 A CA -0.720 51.308 52.037 -0.016 0.000 0.764 80 A CB 1.079 20.063 19.000 -0.027 0.000 1.230 80 A HN 0.878 nan 8.150 nan 0.000 0.448 81 S N 0.000 115.693 115.700 -0.012 0.000 0.000 81 S HA 0.000 4.470 4.470 0.000 0.000 0.000 81 S CA 0.000 58.194 58.200 -0.011 0.000 0.000 81 S CB 0.000 63.194 63.200 -0.011 0.000 0.000 81 S HN 0.000 nan 8.310 nan 0.000 0.000