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 1f68_21_A DATA FIRST_RESID 730 DATA SEQUENCE GDQLYTTLKN LLAQIKSHPS AWPFMEPVKK SEAPDYYEVI RFPIDLKTMT DATA SEQUENCE ERLRSRYYVT RKLFVADLQR VIANCREYNP PDSEYCRCAS ALEKFFYFKL DATA SEQUENCE KEG 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 730 G HA2 0.000 nan 3.960 nan 0.000 0.244 730 G HA3 0.000 4.013 3.960 0.088 0.000 0.244 730 G C 0.000 174.946 174.900 0.077 0.000 0.946 730 G CA 0.000 45.135 45.100 0.058 0.000 0.502 731 D N 0.754 121.221 120.400 0.112 0.000 4.539 731 D HA -0.536 4.197 4.640 0.154 0.000 0.229 731 D C 0.999 177.402 176.300 0.171 0.000 0.808 731 D CA 2.920 57.000 54.000 0.133 0.000 1.904 731 D CB -0.619 40.215 40.800 0.057 0.000 1.096 731 D HN 0.021 8.448 8.370 0.096 0.000 0.404 732 Q N -0.651 119.202 119.800 0.088 0.000 2.084 732 Q HA -0.232 4.141 4.340 0.054 0.000 0.202 732 Q C 2.649 178.669 176.000 0.033 0.000 0.978 732 Q CA 2.556 58.390 55.803 0.052 0.000 0.844 732 Q CB 0.021 28.772 28.738 0.022 0.000 0.898 732 Q HN -0.126 8.146 8.270 0.064 0.036 0.426 733 L N 0.770 122.016 121.223 0.039 0.000 1.989 733 L HA -0.246 4.073 4.340 -0.035 0.000 0.211 733 L C 1.212 178.096 176.870 0.024 0.000 1.071 733 L CA 3.436 58.282 54.840 0.010 0.000 0.749 733 L CB -1.043 41.027 42.059 0.019 0.000 0.890 733 L HN -0.224 7.946 8.230 0.050 0.090 0.431 734 Y N -1.642 118.652 120.300 -0.011 0.000 2.069 734 Y HA -0.560 4.009 4.550 0.031 0.000 0.278 734 Y C 1.820 177.723 175.900 0.004 0.000 1.175 734 Y CA 3.538 61.647 58.100 0.016 0.000 1.134 734 Y CB -0.598 37.885 38.460 0.038 0.000 0.965 734 Y HN -0.006 8.333 8.280 0.233 0.081 0.498 735 T N 1.583 116.034 114.554 -0.171 0.000 2.684 735 T HA -0.544 3.534 4.350 -0.454 0.000 0.267 735 T C 2.127 176.702 174.700 -0.209 0.000 1.036 735 T CA 5.079 67.034 62.100 -0.242 0.000 1.148 735 T CB -0.267 68.580 68.868 -0.035 0.000 0.863 735 T HN 0.304 8.511 8.240 0.130 0.111 0.436 736 T N 4.965 119.433 114.554 -0.143 0.000 2.652 736 T HA -0.450 3.831 4.350 -0.115 0.000 0.267 736 T C 1.870 176.447 174.700 -0.205 0.000 1.039 736 T CA 5.215 67.230 62.100 -0.143 0.000 1.153 736 T CB -0.190 68.606 68.868 -0.120 0.000 0.863 736 T HN 0.075 8.083 8.240 -0.096 0.175 0.428 737 L N 0.369 121.419 121.223 -0.287 0.000 2.079 737 L HA -0.477 3.477 4.340 -0.643 0.000 0.210 737 L C 1.754 178.485 176.870 -0.232 0.000 1.081 737 L CA 3.621 58.185 54.840 -0.460 0.000 0.752 737 L CB -0.699 41.038 42.059 -0.537 0.000 0.896 737 L HN 0.524 8.503 8.230 -0.240 0.108 0.433 738 K N -0.548 119.704 120.400 -0.247 0.000 2.001 738 K HA -0.430 3.853 4.320 -0.062 0.000 0.208 738 K C 2.200 178.755 176.600 -0.076 0.000 1.048 738 K CA 3.716 59.894 56.287 -0.182 0.000 0.932 738 K CB -0.287 31.963 32.500 -0.417 0.000 0.715 738 K HN 0.460 8.306 8.250 -0.363 0.186 0.437 739 N N 0.218 118.862 118.700 -0.094 0.000 2.069 739 N HA -0.345 4.388 4.740 -0.011 0.000 0.191 739 N C 2.275 177.796 175.510 0.018 0.000 1.031 739 N CA 3.489 56.520 53.050 -0.031 0.000 0.852 739 N CB 0.126 38.588 38.487 -0.043 0.000 1.018 739 N HN -0.086 8.203 8.380 -0.151 0.000 0.423 740 L N 0.475 121.697 121.223 -0.001 0.000 1.971 740 L HA -0.294 4.085 4.340 0.066 0.000 0.215 740 L C 1.642 178.618 176.870 0.177 0.000 1.072 740 L CA 3.330 58.210 54.840 0.068 0.000 0.758 740 L CB -0.321 41.735 42.059 -0.005 0.000 0.889 740 L HN 0.315 8.399 8.230 -0.066 0.107 0.433 741 L N -1.478 119.877 121.223 0.220 0.000 2.042 741 L HA -0.434 4.048 4.340 0.236 0.000 0.210 741 L C 1.595 178.550 176.870 0.140 0.000 1.076 741 L CA 3.117 58.096 54.840 0.231 0.000 0.749 741 L CB -0.896 41.325 42.059 0.270 0.000 0.893 741 L HN 0.306 8.523 8.230 0.170 0.115 0.432 742 A N -1.296 121.590 122.820 0.110 0.000 1.883 742 A HA -0.474 3.896 4.320 0.084 0.000 0.217 742 A C 2.216 179.876 177.584 0.127 0.000 1.186 742 A CA 3.327 55.421 52.037 0.094 0.000 0.624 742 A CB -0.756 18.283 19.000 0.065 0.000 0.822 742 A HN 0.587 8.683 8.150 0.090 0.108 0.444 743 Q N -0.735 119.163 119.800 0.163 0.000 2.096 743 Q HA -0.388 4.075 4.340 0.204 0.000 0.204 743 Q C 2.599 178.797 176.000 0.329 0.000 0.982 743 Q CA 3.139 59.089 55.803 0.245 0.000 0.850 743 Q CB -0.013 28.890 28.738 0.275 0.000 0.901 743 Q HN -0.183 8.171 8.270 0.141 0.000 0.422 744 I N 0.035 120.810 120.570 0.342 0.000 2.163 744 I HA -0.574 3.897 4.170 0.502 0.000 0.243 744 I C 1.333 177.560 176.117 0.184 0.000 1.085 744 I CA 4.210 65.707 61.300 0.327 0.000 1.347 744 I CB -0.175 37.950 38.000 0.207 0.000 1.044 744 I HN 0.172 8.489 8.210 0.283 0.063 0.408 745 K N -2.941 117.536 120.400 0.129 0.000 2.057 745 K HA -0.326 4.046 4.320 0.087 0.000 0.207 745 K C 1.415 178.062 176.600 0.079 0.000 1.049 745 K CA 2.730 59.072 56.287 0.091 0.000 0.931 745 K CB 0.119 32.663 32.500 0.073 0.000 0.714 745 K HN 0.106 8.326 8.250 0.129 0.108 0.440 746 S N -2.995 112.757 115.700 0.088 0.000 2.368 746 S HA -0.188 4.307 4.470 0.042 0.000 0.225 746 S C 0.058 174.664 174.600 0.010 0.000 1.030 746 S CA 2.302 60.537 58.200 0.058 0.000 0.999 746 S CB 0.417 63.666 63.200 0.082 0.000 0.844 746 S HN -0.292 7.906 8.310 0.115 0.181 0.459 747 H N 4.849 123.827 119.070 -0.152 0.000 3.187 747 H HA -0.050 4.270 4.556 -0.392 0.000 0.286 747 H C -0.754 174.470 175.328 -0.174 0.000 0.944 747 H CA -0.486 55.340 56.048 -0.371 0.000 1.429 747 H CB 0.271 29.472 29.762 -0.935 0.000 1.483 747 H HN -0.337 7.918 8.280 0.093 0.081 0.555 748 P HA -0.346 4.017 4.420 -0.094 0.000 0.219 748 P C 1.320 178.558 177.300 -0.103 0.000 1.158 748 P CA 3.207 66.166 63.100 -0.234 0.000 0.895 748 P CB 0.117 31.682 31.700 -0.225 0.000 0.792 749 S N -4.121 111.390 115.700 -0.316 0.000 2.440 749 S HA -0.383 4.073 4.470 -0.024 0.000 0.240 749 S C 1.102 175.689 174.600 -0.022 0.000 1.014 749 S CA 2.515 60.665 58.200 -0.084 0.000 0.980 749 S CB -0.408 62.800 63.200 0.012 0.000 0.775 749 S HN -0.040 7.780 8.310 -0.818 0.000 0.499 750 A N 0.348 123.201 122.820 0.055 0.000 2.024 750 A HA -0.206 4.298 4.320 0.307 0.000 0.220 750 A C 1.631 179.151 177.584 -0.107 0.000 1.164 750 A CA 2.135 54.236 52.037 0.106 0.000 0.643 750 A CB -0.717 18.349 19.000 0.111 0.000 0.806 750 A HN 0.064 8.058 8.150 0.006 0.160 0.451 751 W N -2.553 118.641 121.300 -0.175 0.000 2.277 751 W HA -0.195 4.379 4.660 -0.144 0.000 0.327 751 W C -1.331 174.994 176.519 -0.323 0.000 1.284 751 W CA 2.647 59.867 57.345 -0.210 0.000 1.277 751 W CB -3.431 25.924 29.460 -0.175 0.000 1.141 751 W HN 0.367 8.471 8.180 0.120 0.148 0.482 752 P HA -0.174 3.944 4.420 -0.504 0.000 0.225 752 P C -0.593 176.213 177.300 -0.824 0.000 1.156 752 P CA 1.635 64.051 63.100 -1.140 0.000 0.787 752 P CB -0.379 30.306 31.700 -1.692 0.000 0.802 753 F N -6.833 113.027 119.950 -0.149 0.000 2.639 753 F HA 0.355 4.812 4.527 -0.117 0.000 0.302 753 F C 0.342 176.101 175.800 -0.069 0.000 1.097 753 F CA -2.554 55.380 58.000 -0.110 0.000 1.294 753 F CB -1.377 37.554 39.000 -0.114 0.000 1.027 753 F HN -0.238 7.308 8.300 -1.013 0.147 0.550 754 M N 0.591 120.193 119.600 0.004 0.000 2.066 754 M HA -0.426 4.082 4.480 0.047 0.000 0.259 754 M C 0.562 176.874 176.300 0.020 0.000 1.074 754 M CA 5.181 60.498 55.300 0.028 0.000 1.114 754 M CB 0.393 33.010 32.600 0.027 0.000 1.306 754 M HN -0.835 7.339 8.290 -0.080 0.068 0.411 755 E N -4.096 116.103 120.200 -0.002 0.000 2.283 755 E HA 0.360 4.710 4.350 -0.001 0.000 0.267 755 E C -2.412 174.160 176.600 -0.046 0.000 1.045 755 E CA -2.630 53.761 56.400 -0.015 0.000 0.884 755 E CB 0.720 30.408 29.700 -0.020 0.000 1.106 755 E HN -0.048 8.304 8.360 -0.013 0.000 0.408 756 P HA 0.072 4.395 4.420 -0.163 0.000 0.276 756 P C -0.843 176.297 177.300 -0.267 0.000 1.244 756 P CA -0.747 62.264 63.100 -0.149 0.000 0.801 756 P CB 0.946 32.612 31.700 -0.057 0.000 1.006 757 V N 0.810 120.363 119.914 -0.601 0.000 2.425 757 V HA -0.216 3.800 4.120 -0.386 -0.128 0.276 757 V C 0.333 176.209 176.094 -0.363 0.000 1.017 757 V CA 0.674 62.590 62.300 -0.641 0.000 1.062 757 V CB -0.401 30.710 31.823 -1.187 0.000 0.997 757 V HN 0.295 7.952 8.190 -0.888 0.000 0.476 758 K N 8.378 128.703 120.400 -0.126 0.000 2.202 758 K HA 0.155 4.522 4.320 0.079 0.000 0.264 758 K C 0.929 177.578 176.600 0.081 0.000 1.010 758 K CA -0.422 55.871 56.287 0.009 0.000 0.940 758 K CB 0.786 33.265 32.500 -0.035 0.000 0.983 758 K HN 0.589 9.176 8.250 -0.141 -0.422 0.475 759 K N 3.345 123.754 120.400 0.015 0.000 2.113 759 K HA -0.350 4.053 4.320 0.137 0.000 0.208 759 K C 0.385 176.986 176.600 0.000 0.000 1.047 759 K CA 3.042 59.314 56.287 -0.026 0.000 0.928 759 K CB -0.327 32.028 32.500 -0.241 0.000 0.716 759 K HN 0.603 8.778 8.250 -0.124 0.000 0.446 760 S N -3.094 112.591 115.700 -0.025 0.000 2.400 760 S HA -0.176 4.285 4.470 -0.015 0.000 0.232 760 S C 0.575 175.175 174.600 -0.001 0.000 1.025 760 S CA 1.783 59.973 58.200 -0.016 0.000 0.993 760 S CB -0.427 62.758 63.200 -0.026 0.000 0.808 760 S HN -0.164 8.106 8.310 -0.045 0.013 0.478 761 E N 1.440 121.640 120.200 -0.001 0.000 2.042 761 E HA -0.062 4.288 4.350 0.001 0.000 0.189 761 E C -0.083 176.535 176.600 0.030 0.000 0.974 761 E CA 0.926 57.325 56.400 -0.001 0.000 0.806 761 E CB 0.927 30.604 29.700 -0.038 0.000 0.769 761 E HN -0.434 7.758 8.360 -0.004 0.165 0.451 762 A N -2.123 120.730 122.820 0.056 0.000 2.872 762 A HA 0.506 4.932 4.320 0.110 -0.040 0.305 762 A C -2.235 175.458 177.584 0.182 0.000 1.171 762 A CA -2.229 49.876 52.037 0.113 0.000 0.782 762 A CB 0.323 19.399 19.000 0.127 0.000 1.329 762 A HN -0.002 8.180 8.150 0.053 0.000 0.432 763 P HA -0.369 4.178 4.420 0.213 0.000 0.215 763 P C 0.482 177.920 177.300 0.229 0.000 1.157 763 P CA 2.349 65.558 63.100 0.182 0.000 0.874 763 P CB 0.132 31.887 31.700 0.090 0.000 0.790 764 D N -2.288 118.214 120.400 0.170 0.000 2.191 764 D HA -0.413 4.290 4.640 0.106 0.000 0.195 764 D C 1.755 178.141 176.300 0.142 0.000 1.003 764 D CA 2.837 56.928 54.000 0.152 0.000 0.867 764 D CB -1.520 39.379 40.800 0.165 0.000 0.926 764 D HN 0.231 8.685 8.370 0.148 0.005 0.450 765 Y N 1.922 122.208 120.300 -0.023 0.000 2.139 765 Y HA -0.577 3.741 4.550 -0.386 0.000 0.282 765 Y C 1.857 177.492 175.900 -0.441 0.000 1.179 765 Y CA 4.100 61.965 58.100 -0.392 0.000 1.161 765 Y CB 0.152 38.188 38.460 -0.707 0.000 0.970 765 Y HN -0.192 8.073 8.280 0.245 0.162 0.511 766 Y N -5.910 114.382 120.300 -0.013 0.000 2.516 766 Y HA -0.028 4.607 4.550 -0.135 -0.166 0.291 766 Y C 1.774 177.588 175.900 -0.144 0.000 1.131 766 Y CA 1.850 59.902 58.100 -0.080 0.000 1.281 766 Y CB -0.432 38.023 38.460 -0.009 0.000 1.013 766 Y HN 0.175 8.530 8.280 0.321 0.117 0.554 767 E N -1.259 118.932 120.200 -0.015 0.000 2.076 767 E HA -0.182 4.140 4.350 -0.047 0.000 0.190 767 E C 1.811 178.338 176.600 -0.121 0.000 0.979 767 E CA 1.979 58.351 56.400 -0.046 0.000 0.807 767 E CB -0.256 29.447 29.700 0.005 0.000 0.761 767 E HN -0.405 7.788 8.360 0.024 0.181 0.454 768 V N -0.110 119.718 119.914 -0.143 0.000 2.249 768 V HA -0.190 3.862 4.120 -0.114 0.000 0.239 768 V C 1.335 177.253 176.094 -0.293 0.000 1.038 768 V CA 2.956 65.162 62.300 -0.157 0.000 1.005 768 V CB 0.817 32.608 31.823 -0.055 0.000 0.646 768 V HN 0.208 8.328 8.190 -0.117 0.000 0.455 769 I N -0.959 119.310 120.570 -0.502 0.000 2.382 769 I HA -0.114 3.807 4.170 -0.415 0.000 0.297 769 I C -0.044 175.719 176.117 -0.590 0.000 1.172 769 I CA -1.646 59.286 61.300 -0.613 0.000 1.825 769 I CB -3.676 33.687 38.000 -1.061 0.000 1.509 769 I HN 0.140 7.880 8.210 -0.621 0.097 0.842 770 R N 2.726 122.832 120.500 -0.657 0.000 2.200 770 R HA -0.225 4.000 4.340 -0.467 -0.166 0.234 770 R C 0.003 175.759 176.300 -0.907 0.000 1.127 770 R CA 2.688 58.288 56.100 -0.833 0.000 0.989 770 R CB 0.196 29.807 30.300 -1.148 0.000 0.869 770 R HN -0.310 7.542 8.270 -0.595 0.061 0.459 771 F N -2.246 117.658 119.950 -0.077 0.000 2.366 771 F HA 0.454 4.971 4.527 -0.016 0.000 0.328 771 F C -1.861 173.904 175.800 -0.057 0.000 1.180 771 F CA -4.958 53.014 58.000 -0.046 0.000 1.232 771 F CB -0.732 38.246 39.000 -0.037 0.000 1.513 771 F HN -0.414 7.420 8.300 -0.704 0.043 0.540 772 P HA 0.092 4.528 4.420 0.026 0.000 0.274 772 P C -1.191 176.156 177.300 0.079 0.000 1.237 772 P CA -0.213 62.918 63.100 0.052 0.000 0.793 772 P CB 0.969 32.729 31.700 0.100 0.000 0.977 773 I N -0.960 119.651 120.570 0.069 0.000 2.836 773 I HA 0.188 4.380 4.170 0.038 0.000 0.298 773 I C -2.939 173.194 176.117 0.026 0.000 1.600 773 I CA -0.711 60.610 61.300 0.036 0.000 0.972 773 I CB 2.594 40.603 38.000 0.014 0.000 1.385 773 I HN 0.302 8.566 8.210 0.090 0.000 0.520 774 D N 2.241 122.646 120.400 0.009 0.000 2.710 774 D HA 0.155 4.812 4.640 0.028 0.000 0.276 774 D C -0.940 175.357 176.300 -0.004 0.000 1.267 774 D CA -0.391 53.620 54.000 0.018 0.000 0.772 774 D CB 2.653 43.470 40.800 0.028 0.000 1.299 774 D HN -0.366 8.006 8.370 0.002 0.000 0.421 775 L N -1.962 119.266 121.223 0.009 0.000 2.093 775 L HA -0.258 4.031 4.340 -0.084 0.000 0.208 775 L C 1.956 178.831 176.870 0.009 0.000 1.085 775 L CA 3.467 58.295 54.840 -0.019 0.000 0.755 775 L CB -0.221 41.842 42.059 0.008 0.000 0.904 775 L HN 0.828 9.091 8.230 0.055 0.000 0.435 776 K N 0.179 120.596 120.400 0.027 0.000 2.009 776 K HA -0.330 4.016 4.320 0.045 0.000 0.210 776 K C 2.114 178.743 176.600 0.048 0.000 1.049 776 K CA 3.594 59.904 56.287 0.038 0.000 0.929 776 K CB -0.555 31.964 32.500 0.032 0.000 0.714 776 K HN 0.489 8.726 8.250 0.028 0.029 0.440 777 T N 2.311 116.889 114.554 0.040 0.000 2.720 777 T HA -0.365 4.015 4.350 0.051 0.000 0.268 777 T C 2.248 176.996 174.700 0.081 0.000 1.037 777 T CA 4.595 66.724 62.100 0.048 0.000 1.144 777 T CB -0.390 68.499 68.868 0.035 0.000 0.864 777 T HN 0.140 8.816 8.240 0.031 -0.418 0.444 778 M N 0.987 120.626 119.600 0.066 0.000 2.073 778 M HA -0.350 4.294 4.480 0.273 0.000 0.258 778 M C 2.364 178.793 176.300 0.214 0.000 1.070 778 M CA 3.479 58.847 55.300 0.114 0.000 1.103 778 M CB -1.145 31.368 32.600 -0.145 0.000 1.321 778 M HN 0.499 8.691 8.290 0.018 0.108 0.405 779 T N 1.899 116.532 114.554 0.132 0.000 2.652 779 T HA -0.437 4.031 4.350 0.196 0.000 0.267 779 T C 2.202 177.017 174.700 0.191 0.000 1.039 779 T CA 5.255 67.451 62.100 0.160 0.000 1.153 779 T CB -0.604 68.328 68.868 0.106 0.000 0.863 779 T HN 0.291 8.397 8.240 0.074 0.177 0.428 780 E N 0.584 120.870 120.200 0.144 0.000 2.077 780 E HA -0.264 4.166 4.350 0.133 0.000 0.193 780 E C 2.785 179.473 176.600 0.147 0.000 0.989 780 E CA 2.568 59.045 56.400 0.128 0.000 0.800 780 E CB -0.828 28.921 29.700 0.082 0.000 0.746 780 E HN 0.053 8.481 8.360 0.114 0.000 0.452 781 R N -0.132 120.462 120.500 0.157 0.000 2.105 781 R HA -0.311 4.070 4.340 0.068 0.000 0.239 781 R C 2.487 178.926 176.300 0.232 0.000 1.135 781 R CA 3.221 59.397 56.100 0.126 0.000 0.967 781 R CB -0.211 30.107 30.300 0.029 0.000 0.861 781 R HN 0.266 8.525 8.270 0.160 0.106 0.442 782 L N -0.420 121.069 121.223 0.444 0.000 2.017 782 L HA -0.255 4.484 4.340 0.665 0.000 0.208 782 L C 1.913 179.055 176.870 0.454 0.000 1.073 782 L CA 3.288 58.467 54.840 0.566 0.000 0.745 782 L CB -0.325 42.079 42.059 0.574 0.000 0.894 782 L HN 0.465 8.772 8.230 0.451 0.193 0.432 783 R N -0.310 120.404 120.500 0.356 0.000 2.103 783 R HA -0.302 4.255 4.340 0.361 0.000 0.242 783 R C 2.075 178.451 176.300 0.126 0.000 1.142 783 R CA 2.636 58.895 56.100 0.264 0.000 0.960 783 R CB -0.295 30.118 30.300 0.187 0.000 0.858 783 R HN 0.433 8.887 8.270 0.308 0.000 0.439 784 S N -2.838 112.935 115.700 0.122 0.000 2.660 784 S HA 0.043 4.536 4.470 0.039 0.000 0.223 784 S C -1.110 173.521 174.600 0.051 0.000 0.963 784 S CA 0.775 59.016 58.200 0.068 0.000 0.932 784 S CB -0.088 63.155 63.200 0.072 0.000 0.775 784 S HN -0.091 8.125 8.310 0.153 0.186 0.531 785 R N -3.851 116.691 120.500 0.070 0.000 3.416 785 R HA -0.374 4.115 4.340 0.130 -0.071 0.263 785 R C -0.572 175.726 176.300 -0.004 0.000 1.053 785 R CA 0.862 56.988 56.100 0.043 0.000 0.705 785 R CB -3.422 26.850 30.300 -0.047 0.000 1.124 785 R HN -0.089 8.038 8.270 0.129 0.220 0.444 786 Y N -0.792 119.426 120.300 -0.138 0.000 2.163 786 Y HA -0.310 4.133 4.550 -0.177 0.000 0.288 786 Y C 0.550 176.263 175.900 -0.312 0.000 1.136 786 Y CA 3.369 61.294 58.100 -0.290 0.000 1.147 786 Y CB 0.986 39.153 38.460 -0.490 0.000 0.987 786 Y HN 0.015 8.332 8.280 0.096 0.021 0.509 787 Y N -1.191 119.236 120.300 0.212 0.000 2.734 787 Y HA -0.065 4.555 4.550 0.118 0.000 0.353 787 Y C 1.023 176.969 175.900 0.077 0.000 1.244 787 Y CA -0.707 57.504 58.100 0.184 0.000 1.950 787 Y CB -2.699 35.986 38.460 0.374 0.000 2.028 787 Y HN -0.162 8.017 8.280 -0.169 0.000 0.421 788 V N -1.822 118.092 119.914 0.001 0.000 2.490 788 V HA -0.267 3.871 4.120 0.030 0.000 0.250 788 V C -0.295 175.827 176.094 0.046 0.000 1.061 788 V CA 2.543 64.844 62.300 0.002 0.000 1.064 788 V CB -0.586 31.191 31.823 -0.077 0.000 0.670 788 V HN -0.148 7.860 8.190 -0.180 0.073 0.461 789 T N -6.679 107.920 114.554 0.075 0.000 2.907 789 T HA 0.229 4.611 4.350 0.053 0.000 0.292 789 T C 0.242 175.027 174.700 0.142 0.000 1.043 789 T CA -2.565 59.582 62.100 0.079 0.000 1.003 789 T CB 3.352 72.248 68.868 0.046 0.000 1.084 789 T HN -0.852 7.413 8.240 0.087 0.026 0.483 790 R N 3.213 123.761 120.500 0.079 0.000 2.091 790 R HA -0.445 3.907 4.340 0.020 0.000 0.238 790 R C 1.487 177.885 176.300 0.165 0.000 1.136 790 R CA 4.463 60.602 56.100 0.065 0.000 0.959 790 R CB -0.239 30.054 30.300 -0.012 0.000 0.856 790 R HN 0.676 8.970 8.270 0.040 0.000 0.437 791 K N -1.514 118.966 120.400 0.132 0.000 2.044 791 K HA -0.254 4.140 4.320 0.124 0.000 0.210 791 K C 1.815 178.550 176.600 0.225 0.000 1.049 791 K CA 2.697 59.068 56.287 0.141 0.000 0.927 791 K CB -1.103 31.449 32.500 0.087 0.000 0.713 791 K HN 0.097 8.392 8.250 0.089 0.009 0.443 792 L N -2.994 118.400 121.223 0.285 0.000 2.042 792 L HA -0.343 4.204 4.340 0.343 0.000 0.210 792 L C 1.814 179.023 176.870 0.565 0.000 1.076 792 L CA 2.958 58.057 54.840 0.432 0.000 0.749 792 L CB -0.404 41.925 42.059 0.450 0.000 0.893 792 L HN -0.553 7.821 8.230 0.240 0.000 0.432 793 F N 0.480 120.587 119.950 0.260 0.000 2.075 793 F HA -0.319 3.765 4.527 -0.737 0.000 0.297 793 F C 1.806 177.631 175.800 0.042 0.000 1.113 793 F CA 3.488 61.373 58.000 -0.191 0.000 1.218 793 F CB -0.113 38.735 39.000 -0.255 0.000 0.984 793 F HN -0.695 7.821 8.300 0.544 0.110 0.472 794 V N -0.165 120.051 119.914 0.503 0.000 2.282 794 V HA -0.641 3.936 4.120 0.763 0.000 0.249 794 V C 1.930 178.206 176.094 0.303 0.000 1.057 794 V CA 4.879 67.453 62.300 0.457 0.000 1.032 794 V CB -0.730 31.244 31.823 0.253 0.000 0.645 794 V HN 0.299 8.767 8.190 0.463 0.000 0.447 795 A N -0.725 122.229 122.820 0.224 0.000 1.835 795 A HA -0.384 4.022 4.320 0.144 0.000 0.215 795 A C 2.020 179.678 177.584 0.124 0.000 1.199 795 A CA 3.538 55.674 52.037 0.165 0.000 0.615 795 A CB -0.899 18.198 19.000 0.162 0.000 0.838 795 A HN 0.505 8.694 8.150 0.245 0.107 0.444 796 D N -0.570 119.907 120.400 0.127 0.000 2.117 796 D HA -0.259 4.420 4.640 0.064 0.000 0.197 796 D C 2.468 178.713 176.300 -0.092 0.000 0.987 796 D CA 3.348 57.381 54.000 0.054 0.000 0.829 796 D CB -0.231 40.669 40.800 0.168 0.000 0.961 796 D HN -0.114 8.384 8.370 0.215 0.000 0.460 797 L N -0.476 120.606 121.223 -0.235 0.000 2.017 797 L HA -0.443 3.650 4.340 -0.411 0.000 0.208 797 L C 1.681 178.454 176.870 -0.162 0.000 1.073 797 L CA 3.283 57.895 54.840 -0.381 0.000 0.745 797 L CB -0.055 41.509 42.059 -0.825 0.000 0.894 797 L HN 0.314 8.401 8.230 -0.238 0.000 0.432 798 Q N -2.380 117.453 119.800 0.055 0.000 2.181 798 Q HA -0.484 3.904 4.340 0.080 0.000 0.205 798 Q C 2.299 178.304 176.000 0.009 0.000 0.980 798 Q CA 3.331 59.191 55.803 0.094 0.000 0.862 798 Q CB -0.295 28.564 28.738 0.201 0.000 0.905 798 Q HN -0.292 8.067 8.270 0.149 0.000 0.429 799 R N 0.233 120.734 120.500 0.002 0.000 2.120 799 R HA -0.324 4.022 4.340 0.010 0.000 0.234 799 R C 2.182 178.453 176.300 -0.048 0.000 1.123 799 R CA 3.481 59.579 56.100 -0.004 0.000 0.975 799 R CB -0.353 29.961 30.300 0.024 0.000 0.866 799 R HN 0.187 8.268 8.270 0.018 0.200 0.446 800 V N 0.325 120.174 119.914 -0.108 0.000 2.255 800 V HA -0.453 3.605 4.120 -0.103 0.000 0.247 800 V C 2.076 178.011 176.094 -0.265 0.000 1.051 800 V CA 4.703 66.898 62.300 -0.175 0.000 1.018 800 V CB -0.293 31.385 31.823 -0.242 0.000 0.641 800 V HN -0.283 7.714 8.190 -0.121 0.121 0.445 801 I N -0.580 119.824 120.570 -0.277 0.000 2.163 801 I HA -0.653 3.229 4.170 -0.480 0.000 0.243 801 I C 1.778 177.805 176.117 -0.151 0.000 1.085 801 I CA 4.760 65.888 61.300 -0.286 0.000 1.347 801 I CB -0.555 37.328 38.000 -0.195 0.000 1.044 801 I HN -0.693 7.320 8.210 -0.221 0.065 0.408 802 A N -0.615 122.161 122.820 -0.073 0.000 1.865 802 A HA -0.464 3.847 4.320 -0.014 0.000 0.217 802 A C 1.799 179.374 177.584 -0.016 0.000 1.191 802 A CA 3.716 55.739 52.037 -0.023 0.000 0.623 802 A CB -1.027 17.976 19.000 0.005 0.000 0.826 802 A HN 0.711 8.713 8.150 -0.064 0.110 0.444 803 N N -1.225 117.462 118.700 -0.022 0.000 2.061 803 N HA -0.338 4.391 4.740 -0.018 0.000 0.193 803 N C 1.841 177.384 175.510 0.055 0.000 1.030 803 N CA 2.586 55.633 53.050 -0.005 0.000 0.856 803 N CB -0.621 37.865 38.487 -0.001 0.000 1.023 803 N HN 0.153 8.398 8.380 -0.034 0.115 0.424 804 C N 0.762 120.078 119.300 0.027 0.000 2.388 804 C HA -0.546 4.068 4.460 0.257 0.000 0.277 804 C C 1.544 176.611 174.990 0.127 0.000 1.210 804 C CA 4.382 63.468 59.018 0.113 0.000 1.743 804 C CB -0.156 27.553 27.740 -0.053 0.000 2.047 804 C HN 0.458 8.642 8.230 -0.078 0.000 0.458 805 R N -1.440 119.087 120.500 0.045 0.000 2.105 805 R HA -0.283 4.094 4.340 0.063 0.000 0.239 805 R C 2.126 178.452 176.300 0.043 0.000 1.135 805 R CA 2.913 59.039 56.100 0.044 0.000 0.967 805 R CB 0.074 30.381 30.300 0.013 0.000 0.861 805 R HN -0.082 8.181 8.270 -0.013 0.000 0.442 806 E N -2.313 117.911 120.200 0.040 0.000 2.047 806 E HA -0.287 4.068 4.350 0.008 0.000 0.191 806 E C 1.198 177.813 176.600 0.026 0.000 0.987 806 E CA 2.369 58.783 56.400 0.024 0.000 0.799 806 E CB 0.187 29.894 29.700 0.013 0.000 0.752 806 E HN 0.010 8.276 8.360 0.037 0.116 0.449 807 Y N -1.647 118.628 120.300 -0.041 0.000 2.184 807 Y HA -0.227 4.274 4.550 -0.082 0.000 0.290 807 Y C -0.225 175.685 175.900 0.016 0.000 1.129 807 Y CA 2.557 60.634 58.100 -0.038 0.000 1.144 807 Y CB 0.923 39.375 38.460 -0.013 0.000 0.995 807 Y HN -0.199 8.191 8.280 0.183 0.000 0.513 808 N N -0.395 118.321 118.700 0.026 0.000 2.515 808 N HA 0.186 4.853 4.740 -0.122 0.000 0.279 808 N C -2.319 173.191 175.510 0.000 0.000 1.164 808 N CA -0.689 52.373 53.050 0.020 0.000 0.982 808 N CB 0.274 38.909 38.487 0.247 0.000 1.170 808 N HN -0.178 8.304 8.380 0.169 0.000 0.474 809 P HA 0.156 4.563 4.420 -0.021 0.000 0.262 809 P C -1.290 176.036 177.300 0.042 0.000 1.182 809 P CA -0.400 62.709 63.100 0.015 0.000 0.761 809 P CB -0.534 31.185 31.700 0.033 0.000 0.795 810 P HA -0.306 4.132 4.420 0.029 0.000 0.216 810 P C -0.221 177.098 177.300 0.032 0.000 1.167 810 P CA 2.141 65.256 63.100 0.026 0.000 0.914 810 P CB 0.094 31.802 31.700 0.014 0.000 0.793 811 D N -0.484 119.933 120.400 0.028 0.000 2.365 811 D HA 0.049 4.702 4.640 0.022 0.000 0.237 811 D C -1.496 174.827 176.300 0.038 0.000 1.190 811 D CA 0.140 54.156 54.000 0.026 0.000 0.867 811 D CB -0.069 40.742 40.800 0.019 0.000 1.050 811 D HN 0.060 8.444 8.370 0.024 0.000 0.491 812 S N 3.295 119.015 115.700 0.033 0.000 2.611 812 S HA 0.130 4.615 4.470 0.026 0.000 0.268 812 S C 0.358 174.902 174.600 -0.093 0.000 1.156 812 S CA -0.938 57.276 58.200 0.023 0.000 0.817 812 S CB 1.920 65.216 63.200 0.159 0.000 1.122 812 S HN -0.465 7.858 8.310 0.022 0.000 0.466 813 E N 2.000 122.037 120.200 -0.273 0.000 2.058 813 E HA -0.318 3.914 4.350 -0.196 0.000 0.194 813 E C 1.250 177.538 176.600 -0.520 0.000 0.997 813 E CA 3.558 59.709 56.400 -0.414 0.000 0.801 813 E CB -0.377 28.994 29.700 -0.549 0.000 0.746 813 E HN 0.785 8.996 8.360 -0.248 0.000 0.450 814 Y N -1.668 118.637 120.300 0.009 0.000 2.145 814 Y HA -0.295 4.178 4.550 -0.128 0.000 0.286 814 Y C 2.293 178.275 175.900 0.137 0.000 1.145 814 Y CA 2.640 60.755 58.100 0.025 0.000 1.148 814 Y CB -1.014 37.487 38.460 0.068 0.000 0.981 814 Y HN -0.355 7.146 8.280 -1.291 0.005 0.507 815 C N -0.993 118.384 119.300 0.129 0.000 2.432 815 C HA -0.441 4.076 4.460 0.095 0.000 0.277 815 C C 2.429 177.445 174.990 0.044 0.000 1.249 815 C CA 4.828 63.897 59.018 0.086 0.000 1.725 815 C CB -0.439 27.341 27.740 0.066 0.000 2.028 815 C HN 0.218 8.525 8.230 0.128 0.000 0.477 816 R N -0.183 120.323 120.500 0.011 0.000 2.080 816 R HA -0.419 3.932 4.340 0.018 0.000 0.236 816 R C 2.232 178.552 176.300 0.034 0.000 1.137 816 R CA 3.698 59.804 56.100 0.010 0.000 0.943 816 R CB -0.358 29.936 30.300 -0.009 0.000 0.846 816 R HN -0.183 8.077 8.270 -0.016 0.000 0.431 817 C N -1.109 118.206 119.300 0.024 0.000 2.398 817 C HA -0.453 4.039 4.460 0.053 0.000 0.276 817 C C 2.012 177.124 174.990 0.204 0.000 1.222 817 C CA 4.973 64.032 59.018 0.068 0.000 1.746 817 C CB -0.450 27.203 27.740 -0.145 0.000 2.039 817 C HN 0.428 8.522 8.230 -0.041 0.110 0.470 818 A N -0.532 122.406 122.820 0.196 0.000 1.902 818 A HA -0.381 3.790 4.320 -0.250 0.000 0.217 818 A C 1.584 179.134 177.584 -0.056 0.000 1.181 818 A CA 3.406 55.386 52.037 -0.095 0.000 0.623 818 A CB -0.840 18.005 19.000 -0.259 0.000 0.818 818 A HN 0.664 8.851 8.150 0.242 0.108 0.443 819 S N 0.354 116.048 115.700 -0.010 0.000 2.368 819 S HA -0.370 4.063 4.470 -0.061 0.000 0.225 819 S C 2.080 176.687 174.600 0.012 0.000 1.030 819 S CA 4.327 62.516 58.200 -0.018 0.000 0.999 819 S CB -0.325 62.875 63.200 0.001 0.000 0.844 819 S HN 0.073 8.213 8.310 0.016 0.180 0.459 820 A N 2.089 124.955 122.820 0.077 0.000 1.877 820 A HA -0.237 4.163 4.320 0.133 0.000 0.216 820 A C 1.730 179.450 177.584 0.227 0.000 1.186 820 A CA 3.001 55.134 52.037 0.161 0.000 0.620 820 A CB -0.734 18.381 19.000 0.191 0.000 0.822 820 A HN 0.329 8.524 8.150 0.075 0.000 0.443 821 L N -0.229 121.123 121.223 0.215 0.000 2.013 821 L HA -0.355 4.173 4.340 0.313 0.000 0.212 821 L C 1.799 178.737 176.870 0.113 0.000 1.073 821 L CA 3.524 58.488 54.840 0.207 0.000 0.753 821 L CB -0.273 41.867 42.059 0.134 0.000 0.890 821 L HN 0.446 8.674 8.230 0.180 0.110 0.432 822 E N -0.813 119.361 120.200 -0.044 0.000 2.038 822 E HA -0.484 3.745 4.350 -0.202 0.000 0.195 822 E C 2.168 178.511 176.600 -0.428 0.000 1.000 822 E CA 3.627 59.850 56.400 -0.295 0.000 0.803 822 E CB -0.154 29.316 29.700 -0.383 0.000 0.750 822 E HN 0.306 8.454 8.360 -0.049 0.182 0.448 823 K N -1.511 118.779 120.400 -0.183 0.000 2.009 823 K HA -0.321 3.962 4.320 -0.060 0.000 0.210 823 K C 2.387 179.050 176.600 0.106 0.000 1.049 823 K CA 2.453 58.719 56.287 -0.035 0.000 0.929 823 K CB -0.662 31.865 32.500 0.044 0.000 0.714 823 K HN -0.071 8.120 8.250 -0.098 0.000 0.440 824 F N 1.343 121.280 119.950 -0.022 0.000 2.095 824 F HA -0.414 4.164 4.527 0.085 0.000 0.298 824 F C 1.660 177.579 175.800 0.198 0.000 1.104 824 F CA 3.641 61.632 58.000 -0.015 0.000 1.232 824 F CB 0.066 38.725 39.000 -0.570 0.000 0.987 824 F HN 0.194 8.620 8.300 0.211 0.000 0.475 825 F N 0.294 120.258 119.950 0.023 0.000 2.069 825 F HA -0.465 4.054 4.527 -0.013 0.000 0.298 825 F C 1.438 177.306 175.800 0.114 0.000 1.113 825 F CA 2.691 60.711 58.000 0.033 0.000 1.214 825 F CB -0.462 38.580 39.000 0.070 0.000 0.978 825 F HN 0.425 8.825 8.300 0.356 0.114 0.474 826 Y N -2.022 118.214 120.300 -0.107 0.000 2.128 826 Y HA -0.480 3.806 4.550 -0.440 0.000 0.284 826 Y C 2.263 178.076 175.900 -0.145 0.000 1.154 826 Y CA 1.337 59.301 58.100 -0.226 0.000 1.149 826 Y CB -1.364 37.039 38.460 -0.096 0.000 0.976 826 Y HN 0.314 8.677 8.280 0.140 0.000 0.505 827 F N 0.669 120.594 119.950 -0.042 0.000 2.043 827 F HA -0.586 3.888 4.527 -0.089 0.000 0.297 827 F C 1.466 177.140 175.800 -0.211 0.000 1.118 827 F CA 3.638 61.553 58.000 -0.141 0.000 1.202 827 F CB 0.073 38.962 39.000 -0.185 0.000 0.965 827 F HN 0.472 8.941 8.300 0.281 0.000 0.482 828 K N -1.085 118.955 120.400 -0.600 0.000 2.057 828 K HA -0.288 3.463 4.320 -0.949 0.000 0.207 828 K C 2.881 179.264 176.600 -0.361 0.000 1.049 828 K CA 1.986 57.895 56.287 -0.630 0.000 0.931 828 K CB -0.645 31.601 32.500 -0.423 0.000 0.714 828 K HN 0.215 8.133 8.250 -0.375 0.107 0.440 829 L N -0.629 120.435 121.223 -0.264 0.000 2.012 829 L HA -0.360 4.009 4.340 -0.194 -0.146 0.210 829 L C 3.116 179.844 176.870 -0.237 0.000 1.073 829 L CA 3.202 57.888 54.840 -0.257 0.000 0.748 829 L CB -0.375 41.452 42.059 -0.386 0.000 0.891 829 L HN 0.611 8.584 8.230 -0.248 0.108 0.431 830 K N -0.942 119.317 120.400 -0.234 0.000 2.026 830 K HA -0.332 3.891 4.320 -0.160 0.000 0.208 830 K C 2.459 178.936 176.600 -0.205 0.000 1.048 830 K CA 2.870 59.046 56.287 -0.184 0.000 0.929 830 K CB -0.297 32.133 32.500 -0.117 0.000 0.713 830 K HN 0.064 8.175 8.250 -0.231 0.000 0.439 831 E N -2.635 117.372 120.200 -0.322 0.000 2.058 831 E HA -0.230 3.985 4.350 -0.225 0.000 0.194 831 E C 0.751 177.222 176.600 -0.215 0.000 0.997 831 E CA 1.738 57.954 56.400 -0.306 0.000 0.801 831 E CB 0.873 30.275 29.700 -0.496 0.000 0.746 831 E HN -0.132 7.958 8.360 -0.450 0.000 0.450 832 G N 0.000 108.669 108.800 -0.219 0.000 5.446 832 G HA2 0.000 nan 3.960 nan 0.000 0.244 832 G HA3 0.000 3.876 3.960 -0.140 0.000 0.244 832 G CA 0.000 45.003 45.100 -0.162 0.000 0.502 832 G HN 0.000 7.951 8.290 -0.268 0.178 0.925