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 3d7c_1_B DATA FIRST_RESID 730 DATA SEQUENCE PDQLYTTLKN LLAQIKSHPS AWPFMEPVKK SEAPDYYEVI RFPIDLKTMT DATA SEQUENCE ERLRSRYYVT RKLFVADLQR VIANCREYNP PDSEYCRCAS ALEKFFYFKL DATA SEQUENCE KEGGLI 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 P HA 0.000 nan 4.420 nan 0.000 0.216 730 P C 0.000 177.329 177.300 0.048 0.000 1.155 730 P CA 0.000 63.115 63.100 0.025 0.000 0.800 730 P CB 0.000 31.704 31.700 0.007 0.000 0.726 731 D N -0.599 119.819 120.400 0.029 0.000 2.178 731 D HA 0.100 4.740 4.640 -0.000 0.000 0.202 731 D C 2.413 178.764 176.300 0.085 0.000 0.974 731 D CA 2.028 56.053 54.000 0.042 0.000 0.841 731 D CB -0.271 40.530 40.800 0.001 0.000 0.953 731 D HN 0.731 nan 8.370 nan 0.000 0.478 732 Q N 0.596 120.424 119.800 0.048 0.000 2.079 732 Q HA -0.060 4.279 4.340 -0.000 0.000 0.200 732 Q C 2.178 178.193 176.000 0.026 0.000 0.974 732 Q CA 1.137 56.960 55.803 0.033 0.000 0.840 732 Q CB -0.986 27.757 28.738 0.009 0.000 0.898 732 Q HN 0.299 nan 8.270 nan 0.000 0.430 733 L N -0.755 120.485 121.223 0.028 0.000 2.046 733 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 733 L C 2.418 179.288 176.870 0.000 0.000 1.077 733 L CA 2.408 57.246 54.840 -0.003 0.000 0.747 733 L CB -0.840 41.224 42.059 0.009 0.000 0.896 733 L HN 0.619 nan 8.230 nan 0.000 0.432 734 Y N -0.197 120.080 120.300 -0.039 0.000 2.145 734 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 734 Y C 2.369 178.241 175.900 -0.047 0.000 1.145 734 Y CA 2.446 60.531 58.100 -0.025 0.000 1.148 734 Y CB -0.553 37.910 38.460 0.006 0.000 0.981 734 Y HN 0.181 nan 8.280 nan 0.000 0.507 735 T N -0.491 114.117 114.554 0.090 0.000 2.821 735 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 735 T C 1.706 176.339 174.700 -0.112 0.000 1.046 735 T CA 1.920 64.021 62.100 0.001 0.000 1.139 735 T CB -0.514 68.402 68.868 0.079 0.000 0.871 735 T HN 0.437 nan 8.240 nan 0.000 0.454 736 T N 2.529 117.013 114.554 -0.117 0.000 2.746 736 T HA 0.027 4.376 4.350 -0.000 0.000 0.267 736 T C 1.937 176.471 174.700 -0.276 0.000 1.039 736 T CA 0.921 62.924 62.100 -0.161 0.000 1.142 736 T CB -0.377 68.401 68.868 -0.150 0.000 0.866 736 T HN 0.272 nan 8.240 nan 0.000 0.444 737 L N 0.492 121.475 121.223 -0.400 0.000 2.109 737 L HA 0.002 4.341 4.340 -0.000 0.000 0.207 737 L C 2.654 179.227 176.870 -0.494 0.000 1.086 737 L CA 1.121 55.547 54.840 -0.690 0.000 0.760 737 L CB -0.482 41.061 42.059 -0.859 0.000 0.910 737 L HN 0.233 nan 8.230 nan 0.000 0.437 738 K N 0.615 120.760 120.400 -0.425 0.000 2.032 738 K HA -0.200 4.119 4.320 -0.000 0.000 0.209 738 K C 1.932 178.445 176.600 -0.145 0.000 1.048 738 K CA 1.761 57.859 56.287 -0.315 0.000 0.927 738 K CB 0.038 32.300 32.500 -0.396 0.000 0.712 738 K HN 0.223 nan 8.250 nan 0.000 0.441 739 N N 0.893 119.516 118.700 -0.128 0.000 2.120 739 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 739 N C 1.693 177.188 175.510 -0.025 0.000 1.024 739 N CA 1.135 54.152 53.050 -0.054 0.000 0.852 739 N CB -0.437 38.019 38.487 -0.051 0.000 1.003 739 N HN 0.181 nan 8.380 nan 0.000 0.424 740 L N 0.819 121.992 121.223 -0.082 0.000 2.027 740 L HA -0.006 4.333 4.340 -0.000 0.000 0.206 740 L C 2.019 178.953 176.870 0.107 0.000 1.074 740 L CA 1.240 56.066 54.840 -0.022 0.000 0.745 740 L CB -1.030 40.952 42.059 -0.128 0.000 0.898 740 L HN 0.057 nan 8.230 nan 0.000 0.433 741 L N 0.263 121.559 121.223 0.122 0.000 2.043 741 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 741 L C 2.538 179.501 176.870 0.155 0.000 1.075 741 L CA 2.212 57.188 54.840 0.227 0.000 0.752 741 L CB -1.295 40.914 42.059 0.251 0.000 0.891 741 L HN 0.361 nan 8.230 nan 0.000 0.432 742 A N -1.563 121.319 122.820 0.103 0.000 1.933 742 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 742 A C 2.191 179.863 177.584 0.147 0.000 1.175 742 A CA 1.751 53.850 52.037 0.104 0.000 0.628 742 A CB -0.483 18.557 19.000 0.067 0.000 0.814 742 A HN 0.660 nan 8.150 nan 0.000 0.444 743 Q N -0.751 119.161 119.800 0.186 0.000 2.172 743 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 743 Q C 1.944 178.200 176.000 0.427 0.000 0.964 743 Q CA 1.135 57.114 55.803 0.292 0.000 0.855 743 Q CB -0.198 28.729 28.738 0.315 0.000 0.918 743 Q HN 0.751 nan 8.270 nan 0.000 0.444 744 I N 0.678 121.488 120.570 0.400 0.000 2.202 744 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 744 I C 1.961 178.235 176.117 0.262 0.000 1.091 744 I CA 1.214 62.759 61.300 0.408 0.000 1.368 744 I CB -0.131 38.043 38.000 0.290 0.000 1.058 744 I HN 0.067 nan 8.210 nan 0.000 0.410 745 K N 0.392 120.912 120.400 0.200 0.000 2.209 745 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 745 K C 2.023 178.711 176.600 0.147 0.000 1.048 745 K CA 1.282 57.664 56.287 0.159 0.000 0.940 745 K CB -0.085 32.491 32.500 0.127 0.000 0.729 745 K HN 0.189 nan 8.250 nan 0.000 0.451 746 S N -0.256 115.531 115.700 0.144 0.000 2.527 746 S HA -0.045 4.424 4.470 -0.000 0.000 0.222 746 S C 0.515 175.149 174.600 0.056 0.000 0.985 746 S CA -0.114 58.143 58.200 0.096 0.000 0.921 746 S CB -0.190 63.064 63.200 0.090 0.000 0.772 746 S HN 0.336 nan 8.310 nan 0.000 0.529 747 H N 3.506 122.545 119.070 -0.052 0.000 2.928 747 H HA 0.060 4.615 4.556 -0.000 0.000 0.338 747 H C -1.807 173.493 175.328 -0.046 0.000 1.047 747 H CA -1.043 54.886 56.048 -0.198 0.000 1.435 747 H CB 1.175 30.681 29.762 -0.427 0.000 1.428 747 H HN 0.027 nan 8.280 nan 0.000 0.590 748 P HA -0.050 nan 4.420 nan 0.000 0.230 748 P C 0.729 178.210 177.300 0.303 0.000 1.158 748 P CA 0.650 63.787 63.100 0.061 0.000 0.769 748 P CB 0.426 32.091 31.700 -0.057 0.000 0.807 749 S N -0.693 115.266 115.700 0.432 0.000 2.556 749 S HA 0.280 4.750 4.470 -0.000 0.000 0.216 749 S C 1.819 176.518 174.600 0.164 0.000 0.970 749 S CA 0.266 58.638 58.200 0.287 0.000 0.912 749 S CB -0.166 63.192 63.200 0.263 0.000 0.790 749 S HN 0.158 nan 8.310 nan 0.000 0.504 750 A N 2.080 125.040 122.820 0.233 0.000 2.067 750 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 750 A C 1.882 179.494 177.584 0.048 0.000 1.156 750 A CA 0.613 52.785 52.037 0.226 0.000 0.683 750 A CB -0.834 18.303 19.000 0.229 0.000 0.808 750 A HN 0.860 nan 8.150 nan 0.000 0.455 751 W N 0.963 122.259 121.300 -0.006 0.000 2.290 751 W HA -0.182 4.478 4.660 -0.001 0.000 0.311 751 W C -1.519 174.871 176.519 -0.214 0.000 1.238 751 W CA 1.822 59.123 57.345 -0.073 0.000 1.255 751 W CB -2.363 27.072 29.460 -0.042 0.000 1.145 751 W HN 0.297 nan 8.180 nan 0.000 0.506 752 P HA -0.092 nan 4.420 nan 0.000 0.226 752 P C 0.790 177.529 177.300 -0.935 0.000 1.153 752 P CA 1.379 63.743 63.100 -1.227 0.000 0.777 752 P CB -0.598 30.021 31.700 -1.803 0.000 0.794 753 F N -2.808 117.038 119.950 -0.174 0.000 2.639 753 F HA 0.274 4.801 4.527 -0.001 0.000 0.302 753 F C 1.905 177.672 175.800 -0.056 0.000 1.097 753 F CA -0.027 57.902 58.000 -0.118 0.000 1.294 753 F CB -0.686 38.255 39.000 -0.097 0.000 1.027 753 F HN -0.212 nan 8.300 nan 0.000 0.550 754 M N 0.312 119.939 119.600 0.044 0.000 2.254 754 M HA 0.026 4.506 4.480 -0.000 0.000 0.265 754 M C 0.599 176.927 176.300 0.046 0.000 1.066 754 M CA 1.251 56.593 55.300 0.069 0.000 1.123 754 M CB -0.676 31.973 32.600 0.082 0.000 1.388 754 M HN 0.246 nan 8.290 nan 0.000 0.425 755 E N -0.967 119.242 120.200 0.015 0.000 2.456 755 E HA 0.473 4.823 4.350 -0.000 0.000 0.276 755 E C -2.727 173.860 176.600 -0.023 0.000 0.981 755 E CA -2.375 54.029 56.400 0.006 0.000 0.814 755 E CB 0.383 30.088 29.700 0.008 0.000 1.382 755 E HN -0.123 nan 8.360 nan 0.000 0.459 756 P HA 0.006 nan 4.420 nan 0.000 0.265 756 P C -0.313 176.947 177.300 -0.067 0.000 1.193 756 P CA -0.144 62.958 63.100 0.003 0.000 0.765 756 P CB 0.399 32.130 31.700 0.052 0.000 0.823 757 V N 4.626 124.409 119.914 -0.220 0.000 2.673 757 V HA -0.045 4.075 4.120 -0.000 0.000 0.303 757 V C 0.935 176.957 176.094 -0.120 0.000 1.046 757 V CA 0.523 62.578 62.300 -0.409 0.000 1.126 757 V CB -0.195 30.914 31.823 -1.190 0.000 0.934 757 V HN 0.472 nan 8.190 nan 0.000 0.487 758 K N 3.941 124.280 120.400 -0.101 0.000 2.130 758 K HA 0.359 4.679 4.320 -0.000 0.000 0.268 758 K C 0.680 177.289 176.600 0.016 0.000 0.983 758 K CA -0.667 55.621 56.287 0.002 0.000 0.893 758 K CB 1.570 34.064 32.500 -0.009 0.000 1.066 758 K HN 0.444 nan 8.250 nan 0.000 0.450 759 K N 0.618 121.073 120.400 0.091 0.000 2.283 759 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 759 K C 1.935 178.571 176.600 0.060 0.000 1.048 759 K CA 1.445 57.793 56.287 0.102 0.000 0.948 759 K CB 0.041 32.618 32.500 0.129 0.000 0.742 759 K HN 0.649 nan 8.250 nan 0.000 0.458 760 S N 1.008 116.732 115.700 0.040 0.000 2.400 760 S HA -0.191 4.279 4.470 -0.000 0.000 0.232 760 S C 1.768 176.390 174.600 0.037 0.000 1.025 760 S CA 1.249 59.469 58.200 0.034 0.000 0.993 760 S CB -0.117 63.097 63.200 0.024 0.000 0.808 760 S HN 0.301 nan 8.310 nan 0.000 0.478 761 E N 1.331 121.545 120.200 0.024 0.000 2.140 761 E HA 0.375 4.725 4.350 -0.000 0.000 0.191 761 E C 0.648 177.279 176.600 0.051 0.000 0.973 761 E CA 0.830 57.249 56.400 0.031 0.000 0.829 761 E CB 0.185 29.887 29.700 0.003 0.000 0.781 761 E HN 0.619 nan 8.360 nan 0.000 0.466 762 A N 0.581 123.418 122.820 0.027 0.000 2.984 762 A HA 0.333 4.652 4.320 -0.000 0.000 0.320 762 A C -2.279 175.372 177.584 0.112 0.000 1.142 762 A CA -1.144 50.944 52.037 0.086 0.000 0.772 762 A CB 0.472 19.442 19.000 -0.049 0.000 1.195 762 A HN -0.096 nan 8.150 nan 0.000 0.459 763 P HA -0.206 nan 4.420 nan 0.000 0.216 763 P C 0.833 178.219 177.300 0.145 0.000 1.157 763 P CA 1.959 65.131 63.100 0.121 0.000 0.880 763 P CB 0.205 31.964 31.700 0.099 0.000 0.791 764 D N -2.498 118.003 120.400 0.169 0.000 2.328 764 D HA -0.102 4.538 4.640 -0.000 0.000 0.221 764 D C 1.634 178.024 176.300 0.151 0.000 1.072 764 D CA -0.334 53.761 54.000 0.158 0.000 0.850 764 D CB -1.143 39.744 40.800 0.144 0.000 0.922 764 D HN 0.170 nan 8.370 nan 0.000 0.516 765 Y N 1.049 121.300 120.300 -0.081 0.000 2.114 765 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 765 Y C 1.146 176.806 175.900 -0.401 0.000 1.165 765 Y CA 1.863 59.683 58.100 -0.467 0.000 1.148 765 Y CB -0.354 37.587 38.460 -0.864 0.000 0.972 765 Y HN -0.062 nan 8.280 nan 0.000 0.504 766 Y N -0.208 120.104 120.300 0.019 0.000 2.529 766 Y HA 0.010 4.560 4.550 0.000 0.000 0.290 766 Y C 1.780 177.628 175.900 -0.086 0.000 1.177 766 Y CA 0.777 58.852 58.100 -0.041 0.000 1.305 766 Y CB -0.127 38.354 38.460 0.034 0.000 1.047 766 Y HN 0.195 nan 8.280 nan 0.000 0.522 767 E N -1.108 119.108 120.200 0.027 0.000 2.400 767 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 767 E C 1.799 178.361 176.600 -0.062 0.000 1.012 767 E CA 0.337 56.733 56.400 -0.007 0.000 0.875 767 E CB 0.195 29.909 29.700 0.023 0.000 0.859 767 E HN 0.218 nan 8.360 nan 0.000 0.498 768 V N 0.512 120.357 119.914 -0.116 0.000 2.436 768 V HA 0.030 4.150 4.120 -0.000 0.000 0.240 768 V C 0.756 176.717 176.094 -0.223 0.000 1.040 768 V CA 0.511 62.739 62.300 -0.120 0.000 1.052 768 V CB 0.210 32.042 31.823 0.015 0.000 0.707 768 V HN 0.176 nan 8.190 nan 0.000 0.469 769 I N 1.317 121.634 120.570 -0.423 0.000 2.291 769 I HA 0.297 4.467 4.170 -0.000 0.000 0.290 769 I C 1.244 177.172 176.117 -0.316 0.000 1.050 769 I CA 0.255 61.300 61.300 -0.425 0.000 1.245 769 I CB 0.786 38.334 38.000 -0.753 0.000 1.405 769 I HN 0.192 nan 8.210 nan 0.000 0.478 770 R N 4.226 124.491 120.500 -0.392 0.000 2.115 770 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 770 R C -0.140 175.695 176.300 -0.775 0.000 1.100 770 R CA 1.402 57.100 56.100 -0.671 0.000 0.980 770 R CB 0.080 29.745 30.300 -1.058 0.000 0.875 770 R HN 0.382 nan 8.270 nan 0.000 0.445 771 F N 1.414 121.367 119.950 0.006 0.000 2.523 771 F HA 0.338 4.865 4.527 -0.000 0.000 0.322 771 F C -2.163 173.659 175.800 0.038 0.000 1.361 771 F CA -3.390 54.626 58.000 0.025 0.000 1.151 771 F CB 0.633 39.642 39.000 0.014 0.000 1.391 771 F HN -0.204 nan 8.300 nan 0.000 0.566 772 P HA 0.226 nan 4.420 nan 0.000 0.268 772 P C -0.459 176.940 177.300 0.164 0.000 1.205 772 P CA 0.165 63.387 63.100 0.203 0.000 0.771 772 P CB 2.289 34.199 31.700 0.351 0.000 0.858 773 I N 1.939 122.581 120.570 0.121 0.000 2.918 773 I HA 0.451 4.621 4.170 -0.000 0.000 0.301 773 I C -1.419 174.727 176.117 0.049 0.000 1.312 773 I CA -0.554 60.784 61.300 0.063 0.000 1.007 773 I CB 2.410 40.426 38.000 0.026 0.000 1.281 773 I HN 0.550 nan 8.210 nan 0.000 0.440 774 D N 5.287 125.705 120.400 0.030 0.000 2.677 774 D HA 0.249 4.889 4.640 -0.000 0.000 0.298 774 D C -0.004 176.309 176.300 0.021 0.000 1.250 774 D CA -0.513 53.511 54.000 0.041 0.000 0.888 774 D CB 1.161 41.986 40.800 0.041 0.000 1.397 774 D HN 0.469 nan 8.370 nan 0.000 0.461 775 L N -0.073 121.176 121.223 0.043 0.000 2.179 775 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 775 L C 2.688 179.589 176.870 0.052 0.000 1.096 775 L CA 0.661 55.523 54.840 0.036 0.000 0.779 775 L CB -0.369 41.730 42.059 0.066 0.000 0.922 775 L HN 0.419 nan 8.230 nan 0.000 0.443 776 K N 0.146 120.576 120.400 0.051 0.000 2.032 776 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 776 K C 2.047 178.672 176.600 0.040 0.000 1.048 776 K CA 1.976 58.291 56.287 0.047 0.000 0.927 776 K CB -0.079 32.444 32.500 0.037 0.000 0.712 776 K HN 0.190 nan 8.250 nan 0.000 0.441 777 T N 1.506 116.076 114.554 0.027 0.000 2.746 777 T HA -0.142 4.207 4.350 -0.000 0.000 0.267 777 T C 1.849 176.558 174.700 0.015 0.000 1.039 777 T CA 1.610 63.714 62.100 0.008 0.000 1.142 777 T CB -0.092 68.776 68.868 -0.001 0.000 0.866 777 T HN 0.254 nan 8.240 nan 0.000 0.444 778 M N 0.846 120.476 119.600 0.050 0.000 2.149 778 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 778 M C 2.541 178.985 176.300 0.241 0.000 1.064 778 M CA 1.440 56.832 55.300 0.153 0.000 1.102 778 M CB -0.808 31.829 32.600 0.063 0.000 1.369 778 M HN 0.244 nan 8.290 nan 0.000 0.408 779 T N 0.442 115.089 114.554 0.156 0.000 2.708 779 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 779 T C 2.148 176.921 174.700 0.121 0.000 1.037 779 T CA 2.015 64.204 62.100 0.148 0.000 1.146 779 T CB -0.688 68.243 68.868 0.104 0.000 0.865 779 T HN 0.645 nan 8.240 nan 0.000 0.435 780 E N 2.035 122.277 120.200 0.071 0.000 2.085 780 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 780 E C 2.116 178.721 176.600 0.008 0.000 0.994 780 E CA 1.598 58.019 56.400 0.036 0.000 0.801 780 E CB -0.747 28.956 29.700 0.004 0.000 0.743 780 E HN 0.604 nan 8.360 nan 0.000 0.453 781 R N -0.943 119.530 120.500 -0.045 0.000 2.081 781 R HA -0.003 4.336 4.340 -0.000 0.000 0.235 781 R C 2.533 178.781 176.300 -0.086 0.000 1.131 781 R CA 1.254 57.234 56.100 -0.200 0.000 0.960 781 R CB -0.520 29.476 30.300 -0.507 0.000 0.856 781 R HN 0.407 nan 8.270 nan 0.000 0.436 782 L N 1.047 122.373 121.223 0.172 0.000 1.978 782 L HA -0.301 4.038 4.340 -0.000 0.000 0.218 782 L C 2.610 179.674 176.870 0.323 0.000 1.075 782 L CA 2.140 57.177 54.840 0.328 0.000 0.767 782 L CB -0.765 41.468 42.059 0.289 0.000 0.890 782 L HN -0.028 nan 8.230 nan 0.000 0.434 783 R N -0.604 120.052 120.500 0.260 0.000 2.117 783 R HA -0.112 4.228 4.340 -0.000 0.000 0.243 783 R C 2.369 178.760 176.300 0.152 0.000 1.143 783 R CA 1.599 57.851 56.100 0.253 0.000 0.968 783 R CB -1.633 28.758 30.300 0.152 0.000 0.863 783 R HN 0.860 nan 8.270 nan 0.000 0.444 784 S N -0.359 115.401 115.700 0.100 0.000 2.671 784 S HA 0.170 4.639 4.470 -0.000 0.000 0.220 784 S C 0.320 174.961 174.600 0.068 0.000 0.951 784 S CA 0.135 58.368 58.200 0.056 0.000 0.932 784 S CB -0.075 63.138 63.200 0.022 0.000 0.777 784 S HN 0.544 nan 8.310 nan 0.000 0.508 785 R N -0.799 119.767 120.500 0.110 0.000 3.656 785 R HA -0.205 4.135 4.340 -0.000 0.000 0.297 785 R C 0.103 176.444 176.300 0.068 0.000 1.166 785 R CA 0.997 57.160 56.100 0.105 0.000 0.799 785 R CB -3.145 27.181 30.300 0.043 0.000 1.285 785 R HN 0.718 nan 8.270 nan 0.000 0.477 786 Y N -0.121 120.103 120.300 -0.128 0.000 2.337 786 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 786 Y C 0.711 176.511 175.900 -0.167 0.000 1.123 786 Y CA 1.161 59.123 58.100 -0.231 0.000 1.201 786 Y CB 0.231 38.427 38.460 -0.441 0.000 1.011 786 Y HN 0.141 nan 8.280 nan 0.000 0.545 787 Y N 1.564 121.922 120.300 0.097 0.000 2.636 787 Y HA 0.208 4.758 4.550 -0.000 0.000 0.334 787 Y C 1.369 177.259 175.900 -0.016 0.000 1.286 787 Y CA -0.920 57.201 58.100 0.035 0.000 1.688 787 Y CB -0.400 38.173 38.460 0.188 0.000 1.662 787 Y HN 0.079 nan 8.280 nan 0.000 0.465 788 V N -1.368 118.560 119.914 0.025 0.000 3.380 788 V HA 0.049 4.169 4.120 -0.000 0.000 0.268 788 V C 0.677 176.782 176.094 0.018 0.000 1.168 788 V CA 0.930 63.235 62.300 0.009 0.000 1.156 788 V CB -0.936 30.860 31.823 -0.046 0.000 0.785 788 V HN 0.583 nan 8.190 nan 0.000 0.487 789 T N -3.652 110.926 114.554 0.040 0.000 2.900 789 T HA 0.528 4.878 4.350 -0.000 0.000 0.303 789 T C 0.465 175.194 174.700 0.049 0.000 1.142 789 T CA -0.702 61.415 62.100 0.028 0.000 1.007 789 T CB 2.343 71.217 68.868 0.010 0.000 1.156 789 T HN 0.093 nan 8.240 nan 0.000 0.490 790 R N 0.543 121.047 120.500 0.007 0.000 2.091 790 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 790 R C 2.369 178.701 176.300 0.053 0.000 1.136 790 R CA 1.599 57.696 56.100 -0.005 0.000 0.959 790 R CB -0.282 30.001 30.300 -0.029 0.000 0.856 790 R HN 0.688 nan 8.270 nan 0.000 0.437 791 K N 1.153 121.577 120.400 0.040 0.000 2.103 791 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 791 K C 1.998 178.630 176.600 0.053 0.000 1.048 791 K CA 1.278 57.590 56.287 0.042 0.000 0.930 791 K CB -0.072 32.443 32.500 0.025 0.000 0.716 791 K HN 0.150 nan 8.250 nan 0.000 0.444 792 L N -0.098 121.175 121.223 0.085 0.000 2.056 792 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 792 L C 2.344 179.316 176.870 0.168 0.000 1.078 792 L CA 1.072 56.005 54.840 0.155 0.000 0.749 792 L CB -0.404 41.771 42.059 0.193 0.000 0.901 792 L HN 0.185 nan 8.230 nan 0.000 0.433 793 F N 0.037 119.875 119.950 -0.187 0.000 2.102 793 F HA -0.224 4.303 4.527 0.000 0.000 0.298 793 F C 2.256 177.840 175.800 -0.359 0.000 1.105 793 F CA 1.610 59.254 58.000 -0.594 0.000 1.239 793 F CB -0.176 38.419 39.000 -0.675 0.000 0.991 793 F HN -0.249 nan 8.300 nan 0.000 0.474 794 V N 0.329 120.188 119.914 -0.091 0.000 2.343 794 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 794 V C 2.713 178.699 176.094 -0.180 0.000 1.051 794 V CA 1.669 63.872 62.300 -0.162 0.000 1.036 794 V CB -1.613 30.222 31.823 0.021 0.000 0.654 794 V HN 0.463 nan 8.190 nan 0.000 0.451 795 A N -0.050 122.722 122.820 -0.079 0.000 1.940 795 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 795 A C 1.976 179.500 177.584 -0.100 0.000 1.176 795 A CA 2.190 54.197 52.037 -0.050 0.000 0.631 795 A CB -0.628 18.374 19.000 0.004 0.000 0.814 795 A HN 0.533 nan 8.150 nan 0.000 0.446 796 D N -0.088 120.225 120.400 -0.145 0.000 2.117 796 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 796 D C 1.949 178.054 176.300 -0.324 0.000 0.982 796 D CA 0.981 54.873 54.000 -0.179 0.000 0.828 796 D CB -0.301 40.425 40.800 -0.125 0.000 0.967 796 D HN 0.452 nan 8.370 nan 0.000 0.464 797 L N 0.442 121.331 121.223 -0.557 0.000 2.046 797 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 797 L C 2.487 179.088 176.870 -0.448 0.000 1.077 797 L CA 1.106 55.502 54.840 -0.740 0.000 0.747 797 L CB -0.405 40.797 42.059 -1.427 0.000 0.896 797 L HN 0.043 nan 8.230 nan 0.000 0.432 798 Q N -0.395 119.242 119.800 -0.272 0.000 2.124 798 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 798 Q C 2.295 178.273 176.000 -0.037 0.000 0.977 798 Q CA 1.489 57.274 55.803 -0.030 0.000 0.850 798 Q CB -0.140 28.622 28.738 0.041 0.000 0.901 798 Q HN 0.343 nan 8.270 nan 0.000 0.429 799 R N 0.124 120.580 120.500 -0.072 0.000 2.115 799 R HA -0.075 4.265 4.340 -0.000 0.000 0.226 799 R C 2.049 178.320 176.300 -0.048 0.000 1.100 799 R CA 0.558 56.639 56.100 -0.031 0.000 0.980 799 R CB 0.011 30.305 30.300 -0.010 0.000 0.875 799 R HN 0.038 nan 8.270 nan 0.000 0.445 800 V N 0.977 120.817 119.914 -0.124 0.000 2.287 800 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 800 V C 2.158 178.105 176.094 -0.245 0.000 1.053 800 V CA 1.568 63.761 62.300 -0.178 0.000 1.027 800 V CB -0.356 31.303 31.823 -0.275 0.000 0.646 800 V HN 0.307 nan 8.190 nan 0.000 0.447 801 I N 0.458 120.898 120.570 -0.217 0.000 2.286 801 I HA -0.119 4.050 4.170 -0.000 0.000 0.245 801 I C 2.704 178.786 176.117 -0.057 0.000 1.104 801 I CA 1.754 62.945 61.300 -0.182 0.000 1.397 801 I CB -1.822 36.138 38.000 -0.067 0.000 1.072 801 I HN 0.290 nan 8.210 nan 0.000 0.417 802 A N 1.490 124.302 122.820 -0.013 0.000 1.877 802 A HA -0.211 4.108 4.320 -0.000 0.000 0.216 802 A C 2.106 179.712 177.584 0.036 0.000 1.186 802 A CA 1.839 53.891 52.037 0.023 0.000 0.620 802 A CB -0.743 18.279 19.000 0.036 0.000 0.822 802 A HN 0.401 nan 8.150 nan 0.000 0.443 803 N N -0.301 118.421 118.700 0.037 0.000 2.104 803 N HA -0.164 4.575 4.740 -0.000 0.000 0.190 803 N C 1.773 177.350 175.510 0.113 0.000 1.024 803 N CA 1.448 54.535 53.050 0.061 0.000 0.853 803 N CB -1.133 37.397 38.487 0.073 0.000 1.008 803 N HN 0.599 nan 8.380 nan 0.000 0.424 804 C N 1.578 120.945 119.300 0.111 0.000 2.432 804 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 804 C C 2.601 177.688 174.990 0.161 0.000 1.249 804 C CA 0.689 59.819 59.018 0.187 0.000 1.725 804 C CB -0.823 27.033 27.740 0.193 0.000 2.028 804 C HN 0.414 nan 8.230 nan 0.000 0.477 805 R N 0.236 120.793 120.500 0.095 0.000 2.115 805 R HA -0.118 4.222 4.340 -0.000 0.000 0.230 805 R C 2.295 178.631 176.300 0.060 0.000 1.111 805 R CA 1.628 57.771 56.100 0.073 0.000 0.976 805 R CB -0.400 29.929 30.300 0.048 0.000 0.870 805 R HN 0.726 nan 8.270 nan 0.000 0.445 806 E N -0.135 120.103 120.200 0.063 0.000 2.076 806 E HA -0.193 4.156 4.350 -0.000 0.000 0.190 806 E C 1.548 178.171 176.600 0.040 0.000 0.979 806 E CA 0.824 57.248 56.400 0.040 0.000 0.807 806 E CB -0.025 29.693 29.700 0.030 0.000 0.761 806 E HN 0.289 nan 8.360 nan 0.000 0.454 807 Y N 0.956 121.244 120.300 -0.020 0.000 2.206 807 Y HA 0.079 4.629 4.550 0.001 0.000 0.292 807 Y C 0.138 176.063 175.900 0.041 0.000 1.123 807 Y CA 1.090 59.177 58.100 -0.021 0.000 1.142 807 Y CB 0.174 38.635 38.460 0.001 0.000 1.006 807 Y HN -0.056 nan 8.280 nan 0.000 0.518 808 N N 1.157 119.907 118.700 0.084 0.000 2.487 808 N HA 0.260 5.000 4.740 -0.000 0.000 0.292 808 N C -2.796 172.732 175.510 0.030 0.000 1.108 808 N CA -1.726 51.373 53.050 0.080 0.000 0.956 808 N CB 0.843 39.496 38.487 0.278 0.000 1.176 808 N HN -0.061 nan 8.380 nan 0.000 0.484 809 P HA 0.012 nan 4.420 nan 0.000 0.265 809 P C -1.924 175.397 177.300 0.036 0.000 1.187 809 P CA -0.824 62.281 63.100 0.008 0.000 0.766 809 P CB 0.246 31.948 31.700 0.003 0.000 0.820 810 P HA -0.181 nan 4.420 nan 0.000 0.218 810 P C 1.115 178.435 177.300 0.033 0.000 1.149 810 P CA 1.247 64.366 63.100 0.032 0.000 0.817 810 P CB -0.030 31.682 31.700 0.020 0.000 0.785 811 D N -0.152 120.262 120.400 0.023 0.000 2.271 811 D HA -0.094 4.545 4.640 -0.000 0.000 0.207 811 D C 0.542 176.852 176.300 0.016 0.000 0.983 811 D CA 0.650 54.660 54.000 0.016 0.000 0.878 811 D CB -0.323 40.482 40.800 0.009 0.000 0.920 811 D HN 0.215 nan 8.370 nan 0.000 0.479 812 S N -0.572 115.146 115.700 0.029 0.000 2.617 812 S HA 0.159 4.629 4.470 -0.000 0.000 0.269 812 S C 1.178 175.771 174.600 -0.013 0.000 1.292 812 S CA -0.677 57.529 58.200 0.009 0.000 1.010 812 S CB 1.883 65.118 63.200 0.059 0.000 0.944 812 S HN -0.060 nan 8.310 nan 0.000 0.536 813 E N 0.888 121.025 120.200 -0.105 0.000 2.160 813 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 813 E C 1.131 177.667 176.600 -0.106 0.000 0.991 813 E CA 1.698 58.028 56.400 -0.116 0.000 0.810 813 E CB -0.594 29.003 29.700 -0.171 0.000 0.742 813 E HN 0.813 nan 8.360 nan 0.000 0.466 814 Y N -0.426 119.858 120.300 -0.028 0.000 2.181 814 Y HA -0.190 4.360 4.550 -0.000 0.000 0.288 814 Y C 2.683 178.622 175.900 0.066 0.000 1.146 814 Y CA 1.036 59.077 58.100 -0.098 0.000 1.164 814 Y CB -1.021 37.397 38.460 -0.069 0.000 0.982 814 Y HN 0.179 nan 8.280 nan 0.000 0.515 815 C N -0.037 119.401 119.300 0.230 0.000 2.419 815 C HA -0.133 4.326 4.460 -0.000 0.000 0.281 815 C C 2.709 177.769 174.990 0.115 0.000 1.336 815 C CA 0.535 59.653 59.018 0.166 0.000 1.770 815 C CB -0.784 27.026 27.740 0.117 0.000 1.929 815 C HN 0.450 nan 8.230 nan 0.000 0.509 816 R N 0.147 120.699 120.500 0.086 0.000 2.066 816 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 816 R C 2.113 178.466 176.300 0.089 0.000 1.131 816 R CA 1.481 57.622 56.100 0.069 0.000 0.955 816 R CB -1.401 28.930 30.300 0.051 0.000 0.851 816 R HN 0.523 nan 8.270 nan 0.000 0.432 817 C N 0.736 120.098 119.300 0.102 0.000 2.413 817 C HA -0.054 4.406 4.460 -0.000 0.000 0.276 817 C C 2.964 178.094 174.990 0.234 0.000 1.248 817 C CA 0.720 59.818 59.018 0.132 0.000 1.742 817 C CB -1.192 26.534 27.740 -0.024 0.000 2.017 817 C HN 0.556 nan 8.230 nan 0.000 0.481 818 A N 0.696 123.700 122.820 0.306 0.000 1.917 818 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 818 A C 2.255 179.828 177.584 -0.019 0.000 1.182 818 A CA 2.532 54.625 52.037 0.094 0.000 0.633 818 A CB -0.788 18.255 19.000 0.071 0.000 0.819 818 A HN 0.592 nan 8.150 nan 0.000 0.448 819 S N -0.255 115.456 115.700 0.018 0.000 2.371 819 S HA 0.047 4.517 4.470 -0.000 0.000 0.224 819 S C 2.332 176.909 174.600 -0.038 0.000 1.029 819 S CA 1.034 59.224 58.200 -0.017 0.000 0.978 819 S CB -0.497 62.711 63.200 0.012 0.000 0.833 819 S HN 0.813 nan 8.310 nan 0.000 0.466 820 A N 1.279 124.101 122.820 0.003 0.000 1.908 820 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 820 A C 2.123 179.643 177.584 -0.107 0.000 1.181 820 A CA 1.325 53.366 52.037 0.006 0.000 0.627 820 A CB -0.663 18.390 19.000 0.088 0.000 0.818 820 A HN 0.404 nan 8.150 nan 0.000 0.445 821 L N -0.224 120.919 121.223 -0.133 0.000 2.109 821 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 821 L C 2.318 179.021 176.870 -0.279 0.000 1.086 821 L CA 2.327 57.051 54.840 -0.193 0.000 0.760 821 L CB -0.416 41.630 42.059 -0.022 0.000 0.910 821 L HN 0.607 nan 8.230 nan 0.000 0.437 822 E N -0.347 119.576 120.200 -0.462 0.000 2.047 822 E HA -0.307 4.042 4.350 -0.000 0.000 0.191 822 E C 2.225 178.321 176.600 -0.842 0.000 0.987 822 E CA 1.382 57.138 56.400 -1.073 0.000 0.799 822 E CB -0.085 29.305 29.700 -0.516 0.000 0.752 822 E HN 0.492 nan 8.360 nan 0.000 0.449 823 K N -0.168 120.055 120.400 -0.294 0.000 2.057 823 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 823 K C 2.098 178.693 176.600 -0.009 0.000 1.049 823 K CA 1.483 57.725 56.287 -0.076 0.000 0.931 823 K CB -0.391 32.108 32.500 -0.000 0.000 0.714 823 K HN 0.128 nan 8.250 nan 0.000 0.440 824 F N 1.704 121.553 119.950 -0.169 0.000 2.069 824 F HA -0.219 4.308 4.527 -0.001 0.000 0.298 824 F C 1.840 177.675 175.800 0.057 0.000 1.113 824 F CA 1.908 59.891 58.000 -0.029 0.000 1.214 824 F CB -0.557 38.338 39.000 -0.175 0.000 0.978 824 F HN 0.186 nan 8.300 nan 0.000 0.474 825 F N -1.309 118.588 119.950 -0.089 0.000 2.206 825 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 825 F C 1.847 177.527 175.800 -0.201 0.000 1.090 825 F CA 0.700 58.564 58.000 -0.226 0.000 1.323 825 F CB -2.099 36.786 39.000 -0.192 0.000 1.028 825 F HN -0.026 nan 8.300 nan 0.000 0.492 826 Y N -0.149 120.114 120.300 -0.062 0.000 2.224 826 Y HA -0.146 4.403 4.550 -0.001 0.000 0.289 826 Y C 2.425 178.322 175.900 -0.006 0.000 1.146 826 Y CA 1.234 59.343 58.100 0.014 0.000 1.182 826 Y CB -1.344 37.074 38.460 -0.071 0.000 0.983 826 Y HN 0.263 nan 8.280 nan 0.000 0.524 827 F N 0.978 120.927 119.950 -0.002 0.000 2.113 827 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 827 F C 2.051 177.786 175.800 -0.108 0.000 1.103 827 F CA 1.432 59.400 58.000 -0.052 0.000 1.248 827 F CB -0.222 38.734 39.000 -0.072 0.000 0.999 827 F HN -0.240 nan 8.300 nan 0.000 0.475 828 K N 0.796 120.989 120.400 -0.345 0.000 2.063 828 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 828 K C 2.255 178.676 176.600 -0.298 0.000 1.048 828 K CA 1.528 57.565 56.287 -0.417 0.000 0.928 828 K CB -1.058 31.200 32.500 -0.403 0.000 0.713 828 K HN 0.389 nan 8.250 nan 0.000 0.442 829 L N 1.024 122.159 121.223 -0.146 0.000 2.017 829 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 829 L C 2.472 179.265 176.870 -0.128 0.000 1.073 829 L CA 1.552 56.350 54.840 -0.069 0.000 0.745 829 L CB -0.321 41.784 42.059 0.077 0.000 0.894 829 L HN 0.162 nan 8.230 nan 0.000 0.432 830 K N -0.325 119.973 120.400 -0.171 0.000 2.057 830 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 830 K C 2.053 178.468 176.600 -0.309 0.000 1.049 830 K CA 1.573 57.739 56.287 -0.203 0.000 0.931 830 K CB -0.178 32.219 32.500 -0.171 0.000 0.714 830 K HN 0.289 nan 8.250 nan 0.000 0.440 831 E N 0.275 120.132 120.200 -0.572 0.000 2.130 831 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 831 E C 1.799 178.246 176.600 -0.255 0.000 0.998 831 E CA 1.387 57.470 56.400 -0.528 0.000 0.806 831 E CB -0.126 29.135 29.700 -0.732 0.000 0.738 831 E HN 0.410 nan 8.360 nan 0.000 0.459 832 G N -0.665 108.006 108.800 -0.215 0.000 2.848 832 G HA2 0.073 4.033 3.960 -0.000 0.000 0.208 832 G HA3 0.073 4.033 3.960 -0.000 0.000 0.208 832 G C 0.998 175.835 174.900 -0.104 0.000 1.152 832 G CA 0.315 45.334 45.100 -0.134 0.000 0.789 832 G HN 0.519 nan 8.290 nan 0.000 0.531 833 G N -0.143 108.591 108.800 -0.110 0.000 2.176 833 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 833 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 833 G C 0.884 175.746 174.900 -0.064 0.000 1.024 833 G CA 0.451 45.505 45.100 -0.077 0.000 0.755 833 G HN 0.476 nan 8.290 nan 0.000 0.507 834 L N -0.836 120.345 121.223 -0.071 0.000 2.616 834 L HA 0.449 4.789 4.340 -0.000 0.000 0.229 834 L C 2.080 178.934 176.870 -0.027 0.000 1.110 834 L CA 0.663 55.471 54.840 -0.054 0.000 0.884 834 L CB -0.253 41.765 42.059 -0.067 0.000 1.115 834 L HN 0.501 nan 8.230 nan 0.000 0.481 835 I N 0.000 120.556 120.570 -0.023 0.000 2.984 835 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 835 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 835 I CB 0.000 38.007 38.000 0.012 0.000 1.214 835 I HN 0.000 nan 8.210 nan 0.000 0.494