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 2rqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPMGSMADKI KCSHILVKKQ GEALAVQERL KAGEKFGKLA KELSIDGGSA DATA SEQUENCE KRDGSLGYFG RGKMVKPFED AAFRLQVGEV SEPVKSEFGY HVIKRLG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 P HA 0.115 4.536 4.420 0.001 0.000 0.272 2 P C -0.507 176.794 177.300 0.001 0.000 1.240 2 P CA -0.822 62.279 63.100 0.001 0.000 0.791 2 P CB 0.982 32.684 31.700 0.003 0.000 0.978 3 M N 0.227 119.828 119.600 0.001 0.000 2.238 3 M HA -0.087 4.392 4.480 -0.002 0.000 0.350 3 M C 0.432 176.734 176.300 0.002 0.000 1.321 3 M CA 1.412 56.712 55.300 0.000 0.000 1.097 3 M CB 0.404 33.005 32.600 0.001 0.000 1.713 3 M HN -0.003 8.288 8.290 0.002 0.000 0.455 4 G N 1.669 110.468 108.800 -0.001 0.000 2.761 4 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.230 4 G HA3 -0.108 3.857 3.960 0.008 0.000 0.230 4 G C -1.071 173.825 174.900 -0.006 0.000 1.659 4 G CA -0.701 44.399 45.100 0.000 0.000 0.998 4 G HN 0.225 8.512 8.290 -0.005 0.000 0.506 5 S N -0.143 115.549 115.700 -0.014 0.000 2.632 5 S HA 0.153 4.616 4.470 -0.011 0.000 0.267 5 S C -0.216 174.367 174.600 -0.029 0.000 1.276 5 S CA -0.484 57.706 58.200 -0.017 0.000 0.998 5 S CB 0.673 63.863 63.200 -0.017 0.000 0.953 5 S HN -0.399 7.903 8.310 -0.015 0.000 0.547 6 M N 0.538 120.122 119.600 -0.026 0.000 4.045 6 M HA -0.351 4.113 4.480 -0.027 0.000 0.157 6 M C -1.933 174.345 176.300 -0.038 0.000 1.532 6 M CA 0.262 55.541 55.300 -0.036 0.000 1.096 6 M CB 0.352 32.919 32.600 -0.054 0.000 1.346 6 M HN 0.096 8.375 8.290 -0.019 0.000 0.192 7 A N 2.835 125.645 122.820 -0.015 0.000 2.758 7 A HA 0.206 4.527 4.320 0.002 0.000 0.223 7 A C -1.160 176.441 177.584 0.029 0.000 0.877 7 A CA -0.234 51.810 52.037 0.011 0.000 1.152 7 A CB 0.755 19.773 19.000 0.030 0.000 1.239 7 A HN 0.077 8.220 8.150 -0.012 0.000 0.470 8 D N -0.834 119.575 120.400 0.014 0.000 2.158 8 D HA -0.225 4.424 4.640 0.014 0.000 0.197 8 D C 0.563 176.902 176.300 0.064 0.000 0.995 8 D CA 2.104 56.119 54.000 0.024 0.000 0.846 8 D CB 0.355 41.162 40.800 0.012 0.000 0.941 8 D HN 0.265 8.632 8.370 -0.007 0.000 0.456 9 K N -4.335 116.124 120.400 0.099 0.000 2.117 9 K HA 0.211 4.748 4.320 0.171 -0.115 0.240 9 K C 0.148 176.853 176.600 0.174 0.000 1.031 9 K CA -0.731 55.659 56.287 0.171 0.000 0.909 9 K CB 1.110 33.760 32.500 0.250 0.000 1.097 9 K HN -0.660 7.621 8.250 0.076 0.015 0.492 10 I N -0.862 119.822 120.570 0.190 0.000 2.441 10 I HA 0.282 4.517 4.170 0.109 0.000 0.295 10 I C -0.925 175.213 176.117 0.035 0.000 0.994 10 I CA -1.003 60.372 61.300 0.125 0.000 1.144 10 I CB 1.906 39.992 38.000 0.144 0.000 1.314 10 I HN 0.937 9.222 8.210 0.237 0.068 0.445 11 K N 6.099 126.482 120.400 -0.028 0.000 2.354 11 K HA 0.443 4.756 4.320 -0.275 -0.158 0.257 11 K C -0.718 175.777 176.600 -0.176 0.000 1.062 11 K CA -0.471 55.717 56.287 -0.165 0.000 0.971 11 K CB -0.241 32.166 32.500 -0.156 0.000 1.305 11 K HN 0.467 8.721 8.250 0.006 0.000 0.449 12 C N 4.167 123.339 119.300 -0.214 0.000 3.259 12 C HA 0.523 5.052 4.460 -0.217 -0.199 0.328 12 C C -2.272 172.628 174.990 -0.151 0.000 1.425 12 C CA -2.724 56.180 59.018 -0.190 0.000 1.465 12 C CB 3.864 31.517 27.740 -0.146 0.000 1.890 12 C HN -0.030 8.030 8.230 -0.284 0.000 0.450 13 S N -1.594 114.044 115.700 -0.103 0.000 2.632 13 S HA 0.878 5.717 4.470 0.192 -0.253 0.289 13 S C -1.776 173.135 174.600 0.518 0.000 1.115 13 S CA -1.396 56.908 58.200 0.174 0.000 0.889 13 S CB 3.351 66.706 63.200 0.258 0.000 1.116 13 S HN -0.016 8.127 8.310 -0.278 0.000 0.486 14 H N -2.706 116.656 119.070 0.487 0.000 2.851 14 H HA 0.941 6.195 4.556 0.740 -0.254 0.372 14 H C -2.064 173.477 175.328 0.354 0.000 1.158 14 H CA -1.900 54.489 56.048 0.567 0.000 1.159 14 H CB 3.039 33.074 29.762 0.455 0.000 1.757 14 H HN -0.123 8.554 8.280 0.662 0.000 0.546 15 I N -0.320 120.373 120.570 0.204 0.000 2.828 15 I HA 0.632 4.687 4.170 -0.191 0.000 0.302 15 I C -2.180 173.994 176.117 0.096 0.000 1.101 15 I CA -1.472 59.791 61.300 -0.062 0.000 1.031 15 I CB 4.750 42.575 38.000 -0.291 0.000 1.231 15 I HN -0.331 8.148 8.210 0.449 0.000 0.427 16 L N 2.645 123.885 121.223 0.029 0.000 2.431 16 L HA 0.808 5.414 4.340 0.078 -0.220 0.266 16 L C -2.141 174.747 176.870 0.031 0.000 0.978 16 L CA -1.390 53.485 54.840 0.060 0.000 0.822 16 L CB 4.564 46.672 42.059 0.083 0.000 1.310 16 L HN 0.896 9.103 8.230 -0.040 0.000 0.409 17 V N -1.218 118.729 119.914 0.055 0.000 2.777 17 V HA 0.400 4.532 4.120 0.020 0.000 0.306 17 V C -0.950 175.172 176.094 0.047 0.000 1.112 17 V CA -2.320 60.006 62.300 0.043 0.000 0.917 17 V CB 3.449 35.297 31.823 0.042 0.000 1.018 17 V HN -0.089 8.153 8.190 0.087 0.000 0.426 18 K N 4.945 125.349 120.400 0.007 0.000 2.103 18 K HA -0.240 4.061 4.320 -0.032 0.000 0.204 18 K C 0.457 177.022 176.600 -0.059 0.000 1.052 18 K CA 2.458 58.729 56.287 -0.027 0.000 0.945 18 K CB -0.389 32.093 32.500 -0.030 0.000 0.722 18 K HN 0.548 8.800 8.250 0.003 0.000 0.443 19 K N -0.608 119.773 120.400 -0.031 0.000 2.081 19 K HA 0.054 4.336 4.320 -0.064 0.000 0.230 19 K C 0.796 177.380 176.600 -0.027 0.000 1.199 19 K CA -0.450 55.814 56.287 -0.038 0.000 1.130 19 K CB -2.217 30.273 32.500 -0.016 0.000 1.386 19 K HN -0.434 7.809 8.250 -0.013 0.000 0.280 20 Q N 2.240 121.955 119.800 -0.142 0.000 2.268 20 Q HA -0.430 3.927 4.340 0.029 0.000 0.210 20 Q C 1.475 177.520 176.000 0.075 0.000 0.988 20 Q CA 2.875 58.544 55.803 -0.222 0.000 0.883 20 Q CB -0.530 27.677 28.738 -0.885 0.000 0.911 20 Q HN 0.115 8.229 8.270 -0.207 0.032 0.430 21 G N -1.042 107.767 108.800 0.016 0.000 2.422 21 G HA2 -0.268 3.736 3.960 0.073 0.000 0.218 21 G HA3 -0.268 3.704 3.960 0.020 0.000 0.218 21 G C 0.815 175.757 174.900 0.069 0.000 1.140 21 G CA 0.907 46.037 45.100 0.050 0.000 0.775 21 G HN 0.223 8.447 8.290 -0.035 0.044 0.545 22 E N 2.020 122.257 120.200 0.061 0.000 2.072 22 E HA -0.292 4.079 4.350 0.035 0.000 0.191 22 E C 1.869 178.512 176.600 0.073 0.000 0.985 22 E CA 2.386 58.816 56.400 0.050 0.000 0.801 22 E CB -1.053 28.665 29.700 0.029 0.000 0.750 22 E HN 0.206 8.460 8.360 0.048 0.135 0.452 23 A N 0.097 122.998 122.820 0.135 0.000 1.958 23 A HA -0.320 4.046 4.320 0.078 0.000 0.221 23 A C 1.908 179.539 177.584 0.079 0.000 1.178 23 A CA 3.677 55.793 52.037 0.130 0.000 0.642 23 A CB -0.852 18.305 19.000 0.262 0.000 0.816 23 A HN -0.532 7.721 8.150 0.172 0.000 0.453 24 L N -4.189 117.098 121.223 0.106 0.000 2.156 24 L HA -0.212 4.154 4.340 0.044 0.000 0.208 24 L C 1.801 178.698 176.870 0.045 0.000 1.095 24 L CA 2.462 57.343 54.840 0.068 0.000 0.770 24 L CB -1.278 40.833 42.059 0.086 0.000 0.914 24 L HN -0.439 7.868 8.230 0.153 0.015 0.439 25 A N -0.596 122.250 122.820 0.044 0.000 1.855 25 A HA -0.246 4.090 4.320 0.026 0.000 0.213 25 A C 1.657 179.254 177.584 0.022 0.000 1.195 25 A CA 2.921 54.975 52.037 0.028 0.000 0.610 25 A CB -0.424 18.590 19.000 0.022 0.000 0.837 25 A HN -0.174 7.864 8.150 0.055 0.145 0.444 26 V N -2.223 117.701 119.914 0.017 0.000 2.282 26 V HA -0.588 3.529 4.120 -0.006 0.000 0.249 26 V C 1.438 177.549 176.094 0.028 0.000 1.057 26 V CA 3.704 66.005 62.300 0.002 0.000 1.032 26 V CB -0.963 30.841 31.823 -0.031 0.000 0.645 26 V HN 0.562 8.651 8.190 0.021 0.114 0.447 27 Q N -1.539 118.288 119.800 0.045 0.000 2.152 27 Q HA -0.410 4.000 4.340 0.116 0.000 0.206 27 Q C 2.465 178.494 176.000 0.049 0.000 0.985 27 Q CA 3.154 58.997 55.803 0.067 0.000 0.863 27 Q CB -0.876 27.889 28.738 0.045 0.000 0.904 27 Q HN -0.336 7.957 8.270 0.038 0.000 0.422 28 E N -0.491 119.729 120.200 0.032 0.000 2.046 28 E HA -0.215 4.148 4.350 0.022 0.000 0.190 28 E C 1.764 178.378 176.600 0.024 0.000 0.982 28 E CA 2.487 58.901 56.400 0.024 0.000 0.800 28 E CB 0.026 29.737 29.700 0.019 0.000 0.756 28 E HN -0.385 7.863 8.360 0.030 0.130 0.449 29 R N -0.942 119.571 120.500 0.022 0.000 2.193 29 R HA -0.098 4.251 4.340 0.015 0.000 0.213 29 R C 2.744 179.059 176.300 0.026 0.000 1.055 29 R CA 2.108 58.219 56.100 0.017 0.000 0.995 29 R CB 0.362 30.666 30.300 0.008 0.000 0.893 29 R HN 0.033 8.141 8.270 0.021 0.175 0.459 30 L N 1.662 122.911 121.223 0.043 0.000 2.013 30 L HA -0.206 4.391 4.340 0.056 -0.224 0.212 30 L C 1.325 178.238 176.870 0.072 0.000 1.073 30 L CA 3.184 58.069 54.840 0.077 0.000 0.753 30 L CB -0.551 41.604 42.059 0.159 0.000 0.890 30 L HN 0.929 9.042 8.230 0.044 0.143 0.432 31 K N -4.249 116.185 120.400 0.055 0.000 2.504 31 K HA -0.190 4.154 4.320 0.039 0.000 0.195 31 K C 1.229 177.844 176.600 0.025 0.000 1.036 31 K CA 1.582 57.891 56.287 0.036 0.000 0.984 31 K CB -1.086 31.427 32.500 0.023 0.000 0.788 31 K HN -0.460 7.822 8.250 0.053 0.000 0.488 32 A N -1.105 121.729 122.820 0.024 0.000 2.076 32 A HA -0.162 4.166 4.320 0.013 0.000 0.220 32 A C 0.314 177.907 177.584 0.015 0.000 1.160 32 A CA 1.575 53.621 52.037 0.016 0.000 0.653 32 A CB 0.186 19.194 19.000 0.013 0.000 0.801 32 A HN -0.093 7.854 8.150 0.028 0.219 0.455 33 G N -4.238 104.574 108.800 0.020 0.000 2.672 33 G HA2 -0.233 3.737 3.960 0.017 0.000 0.197 33 G HA3 -0.233 3.735 3.960 0.013 0.000 0.197 33 G C -0.868 174.045 174.900 0.021 0.000 0.995 33 G CA -0.332 44.779 45.100 0.018 0.000 0.754 33 G HN -0.442 7.820 8.290 0.027 0.044 0.505 34 E N -0.613 119.601 120.200 0.023 0.000 2.373 34 E HA -0.033 4.325 4.350 0.015 0.000 0.263 34 E C -1.324 175.302 176.600 0.042 0.000 1.073 34 E CA -1.006 55.407 56.400 0.021 0.000 0.894 34 E CB 0.895 30.600 29.700 0.008 0.000 1.008 34 E HN -0.248 8.126 8.360 0.023 0.000 0.420 35 K N 0.805 121.227 120.400 0.038 0.000 2.234 35 K HA 0.066 4.438 4.320 0.087 0.000 0.282 35 K C 0.379 177.035 176.600 0.093 0.000 1.039 35 K CA -1.299 55.029 56.287 0.067 0.000 0.928 35 K CB 0.676 33.203 32.500 0.044 0.000 1.039 35 K HN 0.091 8.353 8.250 0.020 0.000 0.470 36 F N 6.231 126.171 119.950 -0.018 0.000 2.087 36 F HA -0.376 4.142 4.527 -0.014 0.000 0.299 36 F C 1.638 177.425 175.800 -0.021 0.000 1.100 36 F CA 4.417 62.407 58.000 -0.017 0.000 1.226 36 F CB 0.125 39.114 39.000 -0.017 0.000 0.983 36 F HN 0.746 9.214 8.300 0.280 0.000 0.479 37 G N -3.863 105.023 108.800 0.143 0.000 2.475 37 G HA2 -0.471 3.721 3.960 0.047 0.000 0.220 37 G HA3 -0.471 3.520 3.960 0.053 0.000 0.220 37 G C 1.360 176.240 174.900 -0.032 0.000 1.125 37 G CA 1.730 46.856 45.100 0.044 0.000 0.755 37 G HN 0.307 8.718 8.290 0.201 0.000 0.565 38 K N 2.154 122.536 120.400 -0.029 0.000 2.009 38 K HA -0.256 4.044 4.320 -0.033 0.000 0.210 38 K C 2.163 178.711 176.600 -0.086 0.000 1.049 38 K CA 2.510 58.770 56.287 -0.045 0.000 0.929 38 K CB -0.278 32.205 32.500 -0.028 0.000 0.714 38 K HN -0.574 7.544 8.250 0.001 0.134 0.440 39 L N -2.756 118.381 121.223 -0.143 0.000 2.189 39 L HA -0.290 3.971 4.340 -0.131 0.000 0.214 39 L C 1.958 178.717 176.870 -0.184 0.000 1.097 39 L CA 2.859 57.587 54.840 -0.186 0.000 0.764 39 L CB -1.645 40.231 42.059 -0.306 0.000 0.900 39 L HN -0.525 7.617 8.230 -0.148 0.000 0.436 40 A N -1.864 120.840 122.820 -0.193 0.000 1.873 40 A HA -0.380 3.822 4.320 -0.196 0.000 0.218 40 A C 0.640 178.164 177.584 -0.100 0.000 1.193 40 A CA 2.949 54.892 52.037 -0.157 0.000 0.629 40 A CB -0.614 18.314 19.000 -0.120 0.000 0.826 40 A HN 0.326 8.212 8.150 -0.198 0.145 0.447 41 K N -4.850 115.506 120.400 -0.073 0.000 2.314 41 K HA -0.108 4.186 4.320 -0.043 0.000 0.198 41 K C 1.732 178.304 176.600 -0.047 0.000 1.045 41 K CA 1.592 57.850 56.287 -0.048 0.000 0.988 41 K CB 0.201 32.681 32.500 -0.033 0.000 0.783 41 K HN -0.611 7.596 8.250 -0.073 0.000 0.484 42 E N -0.524 119.641 120.200 -0.059 0.000 2.005 42 E HA -0.197 4.130 4.350 -0.039 0.000 0.191 42 E C 1.095 177.665 176.600 -0.049 0.000 0.987 42 E CA 2.516 58.885 56.400 -0.051 0.000 0.814 42 E CB 0.830 30.495 29.700 -0.058 0.000 0.772 42 E HN -0.102 8.093 8.360 -0.073 0.122 0.453 43 L N -8.075 113.109 121.223 -0.064 0.000 2.781 43 L HA 0.336 4.653 4.340 -0.038 0.000 0.245 43 L C 0.810 177.648 176.870 -0.053 0.000 1.118 43 L CA -0.561 54.248 54.840 -0.051 0.000 0.918 43 L CB 0.011 42.041 42.059 -0.048 0.000 1.246 43 L HN -0.283 7.797 8.230 -0.086 0.099 0.526 44 S N 1.686 117.339 115.700 -0.078 0.000 2.525 44 S HA -0.163 4.466 4.470 -0.061 -0.196 0.285 44 S C 1.043 175.619 174.600 -0.039 0.000 1.283 44 S CA 1.683 59.839 58.200 -0.073 0.000 1.072 44 S CB 1.126 64.253 63.200 -0.122 0.000 0.867 44 S HN -0.184 8.068 8.310 -0.097 0.000 0.492 45 I N -0.757 119.804 120.570 -0.014 0.000 3.728 45 I HA 0.095 4.264 4.170 -0.001 0.000 0.307 45 I C -0.329 175.806 176.117 0.030 0.000 1.276 45 I CA -0.755 60.548 61.300 0.006 0.000 1.285 45 I CB 0.319 38.326 38.000 0.012 0.000 1.038 45 I HN 0.890 8.973 8.210 -0.009 0.122 0.445 46 D N 2.586 123.003 120.400 0.030 0.000 2.571 46 D HA -0.202 4.527 4.640 0.150 0.000 0.231 46 D C 1.038 177.379 176.300 0.070 0.000 1.133 46 D CA 1.599 55.642 54.000 0.072 0.000 0.862 46 D CB 1.198 41.993 40.800 -0.009 0.000 1.179 46 D HN -0.610 7.702 8.370 0.001 0.059 0.474 47 G N 3.673 112.549 108.800 0.128 0.000 2.647 47 G HA2 -0.117 3.887 3.960 0.073 0.000 0.271 47 G HA3 -0.117 3.922 3.960 0.133 0.000 0.271 47 G C 1.141 176.089 174.900 0.079 0.000 1.300 47 G CA -0.684 44.478 45.100 0.103 0.000 0.997 47 G HN 0.041 8.451 8.290 0.199 0.000 0.533 48 G N -0.120 108.719 108.800 0.066 0.000 3.062 48 G HA2 -0.457 3.526 3.960 0.038 0.000 0.235 48 G HA3 -0.457 3.536 3.960 0.055 0.000 0.235 48 G C 1.888 176.819 174.900 0.053 0.000 1.083 48 G CA 2.764 47.895 45.100 0.052 0.000 0.728 48 G HN 0.468 8.797 8.290 0.065 0.000 0.669 49 S N 3.179 118.925 115.700 0.077 0.000 2.420 49 S HA -0.397 4.127 4.470 0.091 0.000 0.237 49 S C 1.491 176.116 174.600 0.042 0.000 1.023 49 S CA 2.494 60.750 58.200 0.094 0.000 0.991 49 S CB -0.447 62.858 63.200 0.176 0.000 0.792 49 S HN -0.046 8.288 8.310 0.095 0.033 0.488 50 A N 1.221 124.039 122.820 -0.003 0.000 2.066 50 A HA -0.158 4.097 4.320 -0.108 0.000 0.218 50 A C 1.547 179.117 177.584 -0.024 0.000 1.157 50 A CA 1.764 53.770 52.037 -0.053 0.000 0.670 50 A CB -0.401 18.566 19.000 -0.056 0.000 0.804 50 A HN 0.735 8.730 8.150 0.020 0.167 0.453 51 K N -1.218 119.182 120.400 0.001 0.000 2.442 51 K HA -0.200 4.118 4.320 -0.004 0.000 0.198 51 K C 0.873 177.477 176.600 0.007 0.000 1.042 51 K CA 1.901 58.190 56.287 0.004 0.000 0.958 51 K CB 0.108 32.616 32.500 0.013 0.000 0.766 51 K HN 0.205 8.286 8.250 0.012 0.177 0.474 52 R N -3.555 116.953 120.500 0.013 0.000 2.515 52 R HA 0.219 4.566 4.340 0.012 0.000 0.294 52 R C -0.803 175.504 176.300 0.012 0.000 1.021 52 R CA -1.245 54.865 56.100 0.016 0.000 1.081 52 R CB -0.684 29.634 30.300 0.030 0.000 1.263 52 R HN -0.688 7.422 8.270 0.016 0.170 0.557 53 D N -2.619 117.781 120.400 -0.001 0.000 3.012 53 D HA -0.356 4.385 4.640 -0.022 -0.115 0.222 53 D C 0.419 176.732 176.300 0.022 0.000 1.167 53 D CA 0.807 54.806 54.000 -0.001 0.000 0.854 53 D CB -1.775 39.031 40.800 0.011 0.000 1.107 53 D HN -0.106 8.167 8.370 -0.008 0.092 0.421 54 G N -4.549 104.256 108.800 0.008 0.000 2.212 54 G HA2 -0.573 3.417 3.960 0.051 0.000 0.267 54 G HA3 -0.573 3.525 3.960 -0.017 -0.148 0.267 54 G C 0.195 175.195 174.900 0.166 0.000 1.002 54 G CA 0.704 45.836 45.100 0.054 0.000 0.729 54 G HN -0.150 8.097 8.290 -0.006 0.040 0.517 55 S N 0.914 116.652 115.700 0.063 0.000 3.232 55 S HA -0.312 4.140 4.470 -0.029 0.000 0.298 55 S C 0.149 174.673 174.600 -0.127 0.000 1.159 55 S CA 0.613 58.795 58.200 -0.029 0.000 1.240 55 S CB -0.586 62.580 63.200 -0.056 0.000 1.584 55 S HN -0.363 7.814 8.310 0.044 0.160 0.558 56 L N 2.899 124.000 121.223 -0.202 0.000 2.265 56 L HA -0.332 3.740 4.340 -0.448 0.000 0.215 56 L C 0.277 176.497 176.870 -1.082 0.000 1.117 56 L CA 1.053 55.505 54.840 -0.647 0.000 0.782 56 L CB -0.191 41.492 42.059 -0.627 0.000 0.914 56 L HN 0.104 8.270 8.230 -0.077 0.018 0.441 57 G N -3.991 104.413 108.800 -0.661 0.000 2.633 57 G HA2 -0.320 3.233 3.960 -0.679 0.000 0.263 57 G HA3 -0.320 3.243 3.960 -0.662 0.000 0.263 57 G C -0.572 173.915 174.900 -0.688 0.000 1.310 57 G CA -0.247 44.426 45.100 -0.711 0.000 0.914 57 G HN -0.861 7.117 8.290 -0.458 0.037 0.569 58 Y N -1.400 118.803 120.300 -0.162 0.000 2.650 58 Y HA -0.129 4.470 4.550 -0.036 -0.070 0.342 58 Y C 0.097 176.104 175.900 0.179 0.000 1.110 58 Y CA -0.192 57.895 58.100 -0.021 0.000 1.438 58 Y CB -1.180 37.299 38.460 0.033 0.000 1.181 58 Y HN -0.059 7.414 8.280 -1.344 0.000 0.526 59 F N 4.414 124.441 119.950 0.128 0.000 2.556 59 F HA 0.344 4.915 4.527 0.074 0.000 0.327 59 F C -0.482 175.375 175.800 0.095 0.000 1.059 59 F CA -2.351 55.698 58.000 0.082 0.000 0.953 59 F CB 4.661 43.682 39.000 0.036 0.000 1.227 59 F HN 0.638 9.024 8.300 0.236 0.055 0.478 60 G N -0.892 108.052 108.800 0.240 0.000 3.016 60 G HA2 0.232 4.297 3.960 0.175 0.000 0.270 60 G HA3 0.232 4.255 3.960 0.105 0.000 0.270 60 G C -1.397 173.578 174.900 0.124 0.000 1.352 60 G CA -2.110 43.082 45.100 0.153 0.000 1.060 60 G HN 0.098 8.482 8.290 0.157 0.000 0.538 61 R N 0.317 120.876 120.500 0.098 0.000 3.247 61 R HA -0.202 4.465 4.340 0.162 -0.230 0.212 61 R C 0.577 176.904 176.300 0.044 0.000 1.604 61 R CA 0.367 56.525 56.100 0.096 0.000 1.279 61 R CB -1.802 28.532 30.300 0.058 0.000 1.277 61 R HN 0.316 8.632 8.270 0.076 0.000 0.669 62 G N 0.960 109.771 108.800 0.018 0.000 2.828 62 G HA2 -0.164 3.785 3.960 -0.018 0.000 0.226 62 G HA3 -0.164 3.782 3.960 -0.024 0.000 0.226 62 G C -0.867 173.971 174.900 -0.105 0.000 1.090 62 G CA 0.119 45.202 45.100 -0.029 0.000 1.035 62 G HN 0.143 8.422 8.290 0.030 0.030 0.578 63 K N -0.665 119.634 120.400 -0.168 0.000 2.485 63 K HA 0.281 4.406 4.320 -0.325 0.000 0.200 63 K C -0.229 176.132 176.600 -0.400 0.000 1.352 63 K CA 0.181 56.246 56.287 -0.370 0.000 0.953 63 K CB 1.758 33.852 32.500 -0.676 0.000 1.387 63 K HN 0.042 8.229 8.250 -0.105 0.000 0.512 64 M N -0.966 118.463 119.600 -0.284 0.000 2.613 64 M HA 0.175 4.392 4.480 -0.438 0.000 0.301 64 M C -0.192 176.019 176.300 -0.148 0.000 1.205 64 M CA -1.176 53.944 55.300 -0.300 0.000 0.950 64 M CB 0.814 33.256 32.600 -0.264 0.000 1.585 64 M HN -0.503 7.686 8.290 -0.168 0.000 0.490 65 V N -3.759 116.059 119.914 -0.160 0.000 3.332 65 V HA -0.075 4.028 4.120 -0.027 0.000 0.305 65 V C 0.962 177.082 176.094 0.044 0.000 1.114 65 V CA -1.090 61.192 62.300 -0.030 0.000 1.194 65 V CB 0.705 32.533 31.823 0.009 0.000 1.027 65 V HN -0.103 7.899 8.190 -0.314 0.000 0.492 66 K N 2.823 123.255 120.400 0.054 0.000 2.032 66 K HA -0.258 4.101 4.320 0.066 0.000 0.209 66 K C -0.124 176.510 176.600 0.057 0.000 1.048 66 K CA 5.025 61.349 56.287 0.062 0.000 0.927 66 K CB -1.405 31.131 32.500 0.059 0.000 0.712 66 K HN 0.651 8.931 8.250 0.050 0.000 0.441 67 P HA -0.136 4.294 4.420 0.016 0.000 0.217 67 P C 1.372 178.679 177.300 0.011 0.000 1.151 67 P CA 2.342 65.470 63.100 0.046 0.000 0.828 67 P CB -0.099 31.654 31.700 0.089 0.000 0.788 68 F N 0.006 119.896 119.950 -0.099 0.000 2.098 68 F HA -0.304 4.139 4.527 -0.139 0.000 0.294 68 F C 1.385 177.060 175.800 -0.209 0.000 1.107 68 F CA 2.714 60.620 58.000 -0.157 0.000 1.234 68 F CB 0.648 39.514 39.000 -0.223 0.000 1.002 68 F HN -0.535 7.880 8.300 0.191 0.000 0.472 69 E N -0.854 119.444 120.200 0.163 0.000 2.171 69 E HA -0.462 3.972 4.350 0.139 0.000 0.197 69 E C 2.105 178.430 176.600 -0.459 0.000 0.997 69 E CA 3.402 59.817 56.400 0.025 0.000 0.810 69 E CB -0.363 29.403 29.700 0.110 0.000 0.738 69 E HN 0.390 8.746 8.360 0.188 0.116 0.467 70 D N -0.820 119.333 120.400 -0.412 0.000 2.084 70 D HA -0.190 3.967 4.640 -0.806 0.000 0.196 70 D C 2.257 177.985 176.300 -0.953 0.000 0.985 70 D CA 3.047 56.655 54.000 -0.653 0.000 0.826 70 D CB -0.179 40.516 40.800 -0.175 0.000 0.978 70 D HN -0.570 7.671 8.370 -0.174 0.024 0.456 71 A N -1.689 120.785 122.820 -0.577 0.000 2.206 71 A HA -0.125 3.959 4.320 -0.393 0.000 0.211 71 A C 1.021 178.272 177.584 -0.556 0.000 1.158 71 A CA 1.751 53.493 52.037 -0.492 0.000 0.761 71 A CB -0.594 18.169 19.000 -0.395 0.000 0.801 71 A HN -0.697 7.190 8.150 -0.440 0.000 0.473 72 A N -1.284 121.142 122.820 -0.657 0.000 1.930 72 A HA -0.148 3.926 4.320 -0.410 0.000 0.217 72 A C -0.134 177.305 177.584 -0.242 0.000 1.175 72 A CA 2.370 54.160 52.037 -0.411 0.000 0.627 72 A CB 0.220 19.128 19.000 -0.152 0.000 0.815 72 A HN -0.347 7.174 8.150 -0.737 0.187 0.443 73 F N -7.467 112.457 119.950 -0.043 0.000 2.647 73 F HA 0.294 4.804 4.527 -0.028 0.000 0.300 73 F C 0.005 175.780 175.800 -0.041 0.000 1.106 73 F CA -2.537 55.446 58.000 -0.028 0.000 1.313 73 F CB -0.575 38.424 39.000 -0.002 0.000 1.007 73 F HN -0.878 6.623 8.300 -1.331 0.000 0.536 74 R N -0.329 120.169 120.500 -0.003 0.000 2.206 74 R HA 0.021 4.454 4.340 0.154 0.000 0.198 74 R C 0.528 176.819 176.300 -0.016 0.000 0.986 74 R CA 1.236 57.355 56.100 0.033 0.000 1.029 74 R CB 0.955 31.220 30.300 -0.059 0.000 0.966 74 R HN -0.758 7.192 8.270 -0.224 0.186 0.487 75 L N 0.612 121.792 121.223 -0.072 0.000 2.783 75 L HA 0.321 4.628 4.340 -0.056 0.000 0.235 75 L C -0.484 176.351 176.870 -0.059 0.000 1.260 75 L CA -1.153 53.640 54.840 -0.077 0.000 1.184 75 L CB -1.387 40.594 42.059 -0.129 0.000 1.472 75 L HN -0.360 7.801 8.230 -0.115 0.000 0.426 76 Q N 0.854 120.643 119.800 -0.019 0.000 2.369 76 Q HA -0.274 4.058 4.340 -0.013 0.000 0.206 76 Q C 1.305 177.291 176.000 -0.024 0.000 0.963 76 Q CA 2.655 58.452 55.803 -0.010 0.000 0.894 76 Q CB 0.200 28.947 28.738 0.015 0.000 0.965 76 Q HN -0.084 8.129 8.270 -0.002 0.056 0.475 77 V N -2.104 117.792 119.914 -0.029 0.000 2.626 77 V HA -0.249 3.858 4.120 -0.021 0.000 0.252 77 V C -0.114 175.955 176.094 -0.042 0.000 1.067 77 V CA 0.894 63.176 62.300 -0.030 0.000 1.081 77 V CB 0.346 32.153 31.823 -0.027 0.000 0.686 77 V HN -0.427 7.697 8.190 -0.029 0.049 0.468 78 G N -0.796 107.966 108.800 -0.065 0.000 2.683 78 G HA2 -0.366 3.527 3.960 -0.113 0.000 0.234 78 G HA3 -0.366 3.553 3.960 -0.069 0.000 0.234 78 G C -2.234 172.611 174.900 -0.092 0.000 1.135 78 G CA -0.480 44.569 45.100 -0.086 0.000 0.975 78 G HN -0.584 7.522 8.290 -0.070 0.142 0.511 79 E N -1.582 118.552 120.200 -0.109 0.000 2.450 79 E HA 0.354 4.659 4.350 -0.075 0.000 0.272 79 E C -1.612 174.912 176.600 -0.128 0.000 0.967 79 E CA -2.281 54.064 56.400 -0.092 0.000 0.818 79 E CB 3.422 33.087 29.700 -0.058 0.000 1.401 79 E HN -0.755 7.533 8.360 -0.120 0.000 0.450 80 V N 0.702 120.574 119.914 -0.071 0.000 2.732 80 V HA 0.289 4.590 4.120 -0.115 -0.250 0.297 80 V C -0.140 175.912 176.094 -0.071 0.000 1.060 80 V CA -0.075 62.196 62.300 -0.049 0.000 1.038 80 V CB 0.374 32.240 31.823 0.071 0.000 1.003 80 V HN 0.337 8.507 8.190 -0.033 0.000 0.481 81 S N 4.383 120.023 115.700 -0.099 0.000 2.681 81 S HA 0.136 4.544 4.470 -0.104 0.000 0.299 81 S C -0.513 174.027 174.600 -0.100 0.000 1.113 81 S CA -1.223 56.904 58.200 -0.122 0.000 1.013 81 S CB 1.564 64.644 63.200 -0.201 0.000 1.076 81 S HN -0.212 8.037 8.310 -0.101 0.000 0.534 82 E N 1.279 121.418 120.200 -0.101 0.000 2.459 82 E HA -0.085 4.221 4.350 -0.073 0.000 0.264 82 E C -1.610 174.899 176.600 -0.153 0.000 1.055 82 E CA -0.474 55.868 56.400 -0.097 0.000 0.957 82 E CB -0.357 29.296 29.700 -0.078 0.000 0.952 82 E HN 0.055 8.354 8.360 -0.102 0.000 0.448 83 P HA -0.141 3.988 4.420 -0.486 0.000 0.259 83 P C -1.427 175.576 177.300 -0.494 0.000 1.211 83 P CA -0.135 62.671 63.100 -0.490 0.000 0.810 83 P CB 0.051 31.402 31.700 -0.583 0.000 0.815 84 V N 6.865 126.570 119.914 -0.349 0.000 2.350 84 V HA 0.014 4.079 4.120 -0.091 0.000 0.276 84 V C -1.249 174.838 176.094 -0.011 0.000 1.028 84 V CA -1.089 61.139 62.300 -0.120 0.000 0.860 84 V CB 0.952 32.767 31.823 -0.013 0.000 0.990 84 V HN -0.303 7.712 8.190 -0.291 0.000 0.453 85 K N 9.160 129.631 120.400 0.119 0.000 2.281 85 K HA 0.475 5.219 4.320 0.305 -0.241 0.272 85 K C -0.916 175.835 176.600 0.251 0.000 1.048 85 K CA -1.305 55.156 56.287 0.290 0.000 0.898 85 K CB 0.562 33.325 32.500 0.439 0.000 1.128 85 K HN 0.460 8.772 8.250 0.103 0.000 0.460 86 S N 7.214 123.097 115.700 0.305 0.000 2.748 86 S HA 0.369 4.988 4.470 0.248 0.000 0.299 86 S C -0.288 174.473 174.600 0.267 0.000 1.119 86 S CA -1.652 56.743 58.200 0.324 0.000 0.997 86 S CB 1.743 65.238 63.200 0.492 0.000 1.223 86 S HN 0.451 8.927 8.310 0.278 0.000 0.541 87 E N -0.801 119.567 120.200 0.280 0.000 2.333 87 E HA -0.234 4.186 4.350 0.118 0.000 0.198 87 E C -0.079 176.619 176.600 0.164 0.000 1.007 87 E CA 2.284 58.799 56.400 0.193 0.000 0.845 87 E CB -0.270 29.537 29.700 0.177 0.000 0.766 87 E HN 0.551 9.088 8.360 0.295 0.000 0.507 88 F N -0.457 119.565 119.950 0.120 0.000 2.262 88 F HA -0.041 4.523 4.527 0.062 0.000 0.292 88 F C -0.697 175.070 175.800 -0.056 0.000 1.081 88 F CA 1.180 59.221 58.000 0.069 0.000 1.355 88 F CB 0.906 40.028 39.000 0.204 0.000 1.069 88 F HN -0.470 8.149 8.300 0.624 0.056 0.506 89 G N -6.136 102.674 108.800 0.017 0.000 2.368 89 G HA2 -0.102 3.878 3.960 0.033 0.000 0.269 89 G HA3 -0.102 3.835 3.960 -0.038 0.000 0.269 89 G C -2.568 172.302 174.900 -0.051 0.000 1.291 89 G CA -0.178 44.901 45.100 -0.035 0.000 0.903 89 G HN -0.696 7.623 8.290 0.049 0.000 0.483 90 Y N 2.866 123.081 120.300 -0.142 0.000 2.613 90 Y HA 0.212 4.877 4.550 -0.015 -0.124 0.354 90 Y C -0.272 175.603 175.900 -0.042 0.000 1.063 90 Y CA -1.129 56.935 58.100 -0.060 0.000 1.384 90 Y CB -1.232 37.219 38.460 -0.014 0.000 1.199 90 Y HN 0.286 8.654 8.280 0.146 0.000 0.517 91 H N 5.490 124.643 119.070 0.138 0.000 2.534 91 H HA 0.937 5.862 4.556 0.229 -0.231 0.364 91 H C 0.007 175.383 175.328 0.081 0.000 1.328 91 H CA -0.856 55.305 56.048 0.188 0.000 1.415 91 H CB 2.494 32.464 29.762 0.346 0.000 1.573 91 H HN 1.065 9.295 8.280 0.079 0.097 0.601 92 V N -4.033 116.096 119.914 0.358 0.000 3.087 92 V HA 0.247 4.427 4.120 0.100 0.000 0.306 92 V C -2.122 174.169 176.094 0.328 0.000 1.187 92 V CA -0.977 61.480 62.300 0.262 0.000 0.999 92 V CB 4.047 36.041 31.823 0.285 0.000 1.049 92 V HN -0.242 8.278 8.190 0.550 0.000 0.431 93 I N -1.218 119.395 120.570 0.072 0.000 2.548 93 I HA 0.775 5.148 4.170 -0.115 -0.272 0.287 93 I C -1.406 174.410 176.117 -0.501 0.000 1.103 93 I CA -1.437 59.715 61.300 -0.246 0.000 1.049 93 I CB 3.485 41.151 38.000 -0.557 0.000 1.232 93 I HN 0.358 8.589 8.210 0.034 0.000 0.429 94 K N 6.142 125.906 120.400 -1.059 0.000 2.502 94 K HA 0.530 4.772 4.320 -0.549 -0.252 0.254 94 K C -1.233 175.000 176.600 -0.612 0.000 0.947 94 K CA -2.538 53.176 56.287 -0.954 0.000 0.834 94 K CB 2.930 34.536 32.500 -1.490 0.000 1.112 94 K HN -0.133 7.378 8.250 -1.230 0.000 0.427 95 R N 6.751 127.042 120.500 -0.348 0.000 2.538 95 R HA -0.245 4.060 4.340 -0.222 -0.097 0.282 95 R C -1.015 175.167 176.300 -0.196 0.000 1.009 95 R CA 1.532 57.496 56.100 -0.227 0.000 1.063 95 R CB 0.121 30.333 30.300 -0.146 0.000 0.945 95 R HN 0.128 8.216 8.270 -0.302 0.000 0.414 96 L N 3.880 125.001 121.223 -0.169 0.000 2.580 96 L HA 0.336 4.614 4.340 -0.104 0.000 0.266 96 L C -2.487 174.302 176.870 -0.135 0.000 0.955 96 L CA -0.057 54.703 54.840 -0.132 0.000 0.886 96 L CB 2.551 44.535 42.059 -0.125 0.000 1.263 96 L HN 0.813 8.797 8.230 -0.173 0.142 0.406 97 G N 0.000 108.744 108.800 -0.093 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.928 3.960 -0.054 0.000 0.244 97 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 97 G HN 0.000 8.248 8.290 -0.070 0.000 0.925