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 3gg3_1_A DATA FIRST_RESID 725 DATA SEQUENCE PDQLYSTLKS ILQQVKSHQS AWPFMEPVKR TEAPGYYEVI RFPMDLKTMS DATA SEQUENCE ERLKNRYYVS KKLFMADLQR VFTNCKEYNP PESEYYKCAN ILEKFFFSKI DATA SEQUENCE KEAGLID 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 725 P HA 0.000 nan 4.420 nan 0.000 0.216 725 P C 0.000 177.305 177.300 0.009 0.000 1.155 725 P CA 0.000 63.103 63.100 0.005 0.000 0.800 725 P CB 0.000 31.701 31.700 0.002 0.000 0.726 726 D N 0.843 121.252 120.400 0.015 0.000 2.994 726 D HA 0.141 4.782 4.640 0.001 0.000 0.240 726 D C 1.227 177.564 176.300 0.062 0.000 1.195 726 D CA 0.163 54.179 54.000 0.027 0.000 0.957 726 D CB 0.462 41.266 40.800 0.007 0.000 1.105 726 D HN 0.125 nan 8.370 nan 0.000 0.477 727 Q N 0.846 120.669 119.800 0.039 0.000 2.096 727 Q HA -0.035 4.306 4.340 0.001 0.000 0.197 727 Q C 1.603 177.618 176.000 0.024 0.000 0.964 727 Q CA 0.914 56.734 55.803 0.028 0.000 0.838 727 Q CB -0.289 28.453 28.738 0.007 0.000 0.906 727 Q HN 0.459 nan 8.270 nan 0.000 0.444 728 L N -0.211 121.030 121.223 0.030 0.000 2.017 728 L HA -0.140 4.201 4.340 0.001 0.000 0.208 728 L C 2.131 179.011 176.870 0.017 0.000 1.073 728 L CA 2.025 56.869 54.840 0.006 0.000 0.745 728 L CB -1.079 40.991 42.059 0.019 0.000 0.894 728 L HN 0.440 nan 8.230 nan 0.000 0.432 729 Y N -0.887 119.392 120.300 -0.035 0.000 2.207 729 Y HA -0.270 4.280 4.550 -0.001 0.000 0.287 729 Y C 2.887 178.765 175.900 -0.038 0.000 1.156 729 Y CA 1.978 60.067 58.100 -0.019 0.000 1.182 729 Y CB -0.394 38.074 38.460 0.013 0.000 0.979 729 Y HN 0.335 nan 8.280 nan 0.000 0.521 730 S N -1.163 114.581 115.700 0.074 0.000 2.368 730 S HA -0.179 4.291 4.470 0.001 0.000 0.224 730 S C 1.988 176.521 174.600 -0.111 0.000 1.029 730 S CA 1.932 60.126 58.200 -0.011 0.000 0.988 730 S CB -0.685 62.549 63.200 0.057 0.000 0.838 730 S HN 0.633 nan 8.310 nan 0.000 0.462 731 T N 3.108 117.594 114.554 -0.113 0.000 2.674 731 T HA 0.029 4.379 4.350 0.001 0.000 0.265 731 T C 1.773 176.309 174.700 -0.274 0.000 1.039 731 T CA 1.521 63.527 62.100 -0.157 0.000 1.150 731 T CB -0.488 68.296 68.868 -0.139 0.000 0.864 731 T HN 0.323 nan 8.240 nan 0.000 0.427 732 L N 0.775 121.758 121.223 -0.400 0.000 2.042 732 L HA -0.153 4.187 4.340 0.001 0.000 0.210 732 L C 2.696 179.283 176.870 -0.472 0.000 1.076 732 L CA 1.505 55.912 54.840 -0.722 0.000 0.749 732 L CB -0.572 40.994 42.059 -0.821 0.000 0.893 732 L HN 0.250 nan 8.230 nan 0.000 0.432 733 K N -0.106 120.068 120.400 -0.378 0.000 2.026 733 K HA -0.217 4.104 4.320 0.001 0.000 0.208 733 K C 2.442 178.966 176.600 -0.128 0.000 1.048 733 K CA 1.704 57.824 56.287 -0.278 0.000 0.929 733 K CB -0.102 32.151 32.500 -0.411 0.000 0.713 733 K HN 0.113 nan 8.250 nan 0.000 0.439 734 S N 0.477 116.106 115.700 -0.118 0.000 2.370 734 S HA -0.139 4.332 4.470 0.001 0.000 0.226 734 S C 1.905 176.499 174.600 -0.010 0.000 1.033 734 S CA 1.407 59.579 58.200 -0.048 0.000 1.011 734 S CB -0.271 62.898 63.200 -0.052 0.000 0.852 734 S HN 0.351 nan 8.310 nan 0.000 0.457 735 I N 0.740 121.282 120.570 -0.047 0.000 2.163 735 I HA -0.113 4.058 4.170 0.001 0.000 0.240 735 I C 2.347 178.560 176.117 0.161 0.000 1.081 735 I CA 0.815 62.136 61.300 0.035 0.000 1.353 735 I CB -0.393 37.602 38.000 -0.008 0.000 1.054 735 I HN 0.309 nan 8.210 nan 0.000 0.407 736 L N 0.768 122.107 121.223 0.193 0.000 2.042 736 L HA -0.266 4.074 4.340 0.001 0.000 0.210 736 L C 2.557 179.517 176.870 0.150 0.000 1.076 736 L CA 1.881 56.857 54.840 0.227 0.000 0.749 736 L CB -0.927 41.285 42.059 0.255 0.000 0.893 736 L HN 0.322 nan 8.230 nan 0.000 0.432 737 Q N -0.637 119.228 119.800 0.109 0.000 2.050 737 Q HA -0.251 4.090 4.340 0.001 0.000 0.202 737 Q C 2.108 178.201 176.000 0.155 0.000 0.980 737 Q CA 2.070 57.937 55.803 0.106 0.000 0.840 737 Q CB -0.207 28.574 28.738 0.071 0.000 0.898 737 Q HN 0.691 nan 8.270 nan 0.000 0.424 738 Q N -0.305 119.610 119.800 0.192 0.000 2.061 738 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 738 Q C 2.309 178.567 176.000 0.429 0.000 0.984 738 Q CA 1.833 57.822 55.803 0.311 0.000 0.846 738 Q CB -0.042 28.895 28.738 0.330 0.000 0.902 738 Q HN 0.232 nan 8.270 nan 0.000 0.421 739 V N 1.310 121.467 119.914 0.404 0.000 2.295 739 V HA -0.277 3.843 4.120 0.001 0.000 0.246 739 V C 1.981 178.224 176.094 0.248 0.000 1.049 739 V CA 1.935 64.465 62.300 0.383 0.000 1.024 739 V CB -0.420 31.566 31.823 0.271 0.000 0.648 739 V HN 0.306 nan 8.190 nan 0.000 0.447 740 K N 0.096 120.607 120.400 0.186 0.000 2.209 740 K HA -0.084 4.237 4.320 0.001 0.000 0.204 740 K C 2.099 178.786 176.600 0.145 0.000 1.048 740 K CA 1.490 57.865 56.287 0.147 0.000 0.940 740 K CB -0.209 32.357 32.500 0.111 0.000 0.729 740 K HN 0.368 nan 8.250 nan 0.000 0.451 741 S N -0.153 115.636 115.700 0.148 0.000 2.562 741 S HA -0.037 4.433 4.470 0.001 0.000 0.221 741 S C 0.432 175.077 174.600 0.076 0.000 0.975 741 S CA -0.148 58.116 58.200 0.107 0.000 0.918 741 S CB -0.217 63.042 63.200 0.099 0.000 0.772 741 S HN 0.329 nan 8.310 nan 0.000 0.531 742 H N 2.645 121.704 119.070 -0.018 0.000 2.732 742 H HA 0.047 4.603 4.556 0.000 0.000 0.351 742 H C 1.343 176.655 175.328 -0.027 0.000 1.090 742 H CA 0.419 56.373 56.048 -0.157 0.000 1.431 742 H CB 0.670 30.205 29.762 -0.379 0.000 1.447 742 H HN 0.351 nan 8.280 nan 0.000 0.582 743 Q N 2.162 121.764 119.800 -0.331 0.000 2.508 743 Q HA -0.036 4.305 4.340 0.001 0.000 0.214 743 Q C 0.459 176.618 176.000 0.266 0.000 0.979 743 Q CA 1.294 57.080 55.803 -0.028 0.000 0.911 743 Q CB 0.275 28.938 28.738 -0.124 0.000 0.969 743 Q HN 0.272 nan 8.270 nan 0.000 0.504 744 S N -0.355 115.583 115.700 0.398 0.000 2.554 744 S HA 0.379 4.850 4.470 0.001 0.000 0.226 744 S C 1.313 175.967 174.600 0.091 0.000 0.980 744 S CA 0.100 58.464 58.200 0.273 0.000 0.939 744 S CB 0.810 64.183 63.200 0.288 0.000 0.832 744 S HN 0.532 nan 8.310 nan 0.000 0.486 745 A N 1.667 124.610 122.820 0.205 0.000 2.119 745 A HA 0.019 4.339 4.320 0.001 0.000 0.216 745 A C 1.845 179.436 177.584 0.011 0.000 1.152 745 A CA 0.347 52.506 52.037 0.202 0.000 0.708 745 A CB -0.719 18.416 19.000 0.225 0.000 0.805 745 A HN 0.859 nan 8.150 nan 0.000 0.460 746 W N 0.561 121.846 121.300 -0.026 0.000 2.364 746 W HA -0.078 4.581 4.660 -0.001 0.000 0.281 746 W C -1.597 174.757 176.519 -0.276 0.000 1.219 746 W CA 1.329 58.611 57.345 -0.105 0.000 1.220 746 W CB -2.156 27.266 29.460 -0.063 0.000 1.127 746 W HN 0.292 nan 8.180 nan 0.000 0.556 747 P HA -0.063 nan 4.420 nan 0.000 0.229 747 P C 0.717 177.450 177.300 -0.945 0.000 1.160 747 P CA 1.164 63.516 63.100 -1.247 0.000 0.777 747 P CB -0.500 29.925 31.700 -2.125 0.000 0.814 748 F N -2.563 117.229 119.950 -0.264 0.000 2.653 748 F HA 0.258 4.785 4.527 0.000 0.000 0.304 748 F C 1.863 177.585 175.800 -0.131 0.000 1.092 748 F CA 0.061 57.936 58.000 -0.208 0.000 1.279 748 F CB -0.496 38.386 39.000 -0.196 0.000 1.044 748 F HN -0.205 nan 8.300 nan 0.000 0.564 749 M N -0.271 119.334 119.600 0.008 0.000 2.419 749 M HA 0.080 4.560 4.480 0.001 0.000 0.264 749 M C 0.258 176.564 176.300 0.011 0.000 1.082 749 M CA 1.095 56.415 55.300 0.033 0.000 1.119 749 M CB -0.558 32.073 32.600 0.051 0.000 1.398 749 M HN 0.083 nan 8.290 nan 0.000 0.453 750 E N -0.667 119.523 120.200 -0.016 0.000 2.393 750 E HA 0.369 4.720 4.350 0.001 0.000 0.273 750 E C -2.473 174.104 176.600 -0.040 0.000 0.918 750 E CA -2.122 54.266 56.400 -0.021 0.000 0.773 750 E CB 1.911 31.601 29.700 -0.017 0.000 1.275 750 E HN -0.092 nan 8.360 nan 0.000 0.451 751 P HA -0.036 nan 4.420 nan 0.000 0.264 751 P C -0.442 176.821 177.300 -0.062 0.000 1.183 751 P CA -0.011 63.078 63.100 -0.018 0.000 0.763 751 P CB 0.308 32.023 31.700 0.026 0.000 0.807 752 V N 3.764 123.583 119.914 -0.159 0.000 2.617 752 V HA -0.019 4.101 4.120 0.001 0.000 0.304 752 V C 0.968 177.015 176.094 -0.077 0.000 1.040 752 V CA 0.390 62.514 62.300 -0.292 0.000 1.149 752 V CB -0.301 30.977 31.823 -0.909 0.000 0.914 752 V HN 0.581 nan 8.190 nan 0.000 0.487 753 K N 3.712 124.070 120.400 -0.070 0.000 2.156 753 K HA 0.632 4.952 4.320 0.001 0.000 0.271 753 K C 1.210 177.815 176.600 0.008 0.000 0.995 753 K CA -0.027 56.249 56.287 -0.017 0.000 0.890 753 K CB 1.178 33.664 32.500 -0.024 0.000 1.073 753 K HN 0.872 nan 8.250 nan 0.000 0.454 754 R N 1.058 121.564 120.500 0.010 0.000 2.113 754 R HA -0.175 4.166 4.340 0.001 0.000 0.244 754 R C 2.512 178.838 176.300 0.042 0.000 1.142 754 R CA 2.967 59.090 56.100 0.039 0.000 0.953 754 R CB -2.229 28.052 30.300 -0.032 0.000 0.860 754 R HN 0.903 nan 8.270 nan 0.000 0.438 755 T N 0.589 115.154 114.554 0.019 0.000 2.721 755 T HA -0.175 4.175 4.350 0.001 0.000 0.268 755 T C 1.527 176.255 174.700 0.046 0.000 1.038 755 T CA 1.903 64.019 62.100 0.027 0.000 1.145 755 T CB -0.205 68.672 68.868 0.014 0.000 0.858 755 T HN 0.777 nan 8.240 nan 0.000 0.459 756 E N -0.081 120.147 120.200 0.047 0.000 2.472 756 E HA 0.351 4.702 4.350 0.001 0.000 0.196 756 E C 0.463 177.131 176.600 0.113 0.000 1.033 756 E CA -0.116 56.327 56.400 0.071 0.000 0.886 756 E CB 0.517 30.254 29.700 0.062 0.000 0.944 756 E HN 0.284 nan 8.360 nan 0.000 0.492 757 A N 2.391 125.279 122.820 0.113 0.000 2.984 757 A HA 0.344 4.664 4.320 0.001 0.000 0.320 757 A C -2.695 175.038 177.584 0.248 0.000 1.142 757 A CA -1.388 50.765 52.037 0.194 0.000 0.772 757 A CB 0.214 19.213 19.000 -0.001 0.000 1.195 757 A HN -0.140 nan 8.150 nan 0.000 0.459 758 P HA 0.217 nan 4.420 nan 0.000 0.255 758 P C 1.123 178.600 177.300 0.295 0.000 1.173 758 P CA 2.199 65.436 63.100 0.229 0.000 0.780 758 P CB 0.320 32.127 31.700 0.179 0.000 0.758 759 G N 2.401 111.334 108.800 0.222 0.000 2.176 759 G HA2 -0.362 3.598 3.960 0.001 0.000 0.252 759 G HA3 -0.362 3.598 3.960 0.001 0.000 0.252 759 G C 0.609 175.620 174.900 0.184 0.000 1.024 759 G CA 0.255 45.476 45.100 0.201 0.000 0.755 759 G HN 0.526 nan 8.290 nan 0.000 0.507 760 Y N -0.198 120.068 120.300 -0.056 0.000 2.153 760 Y HA 0.050 4.601 4.550 0.002 0.000 0.289 760 Y C 2.487 178.219 175.900 -0.280 0.000 1.127 760 Y CA 2.236 60.099 58.100 -0.395 0.000 1.131 760 Y CB -0.057 38.048 38.460 -0.591 0.000 0.995 760 Y HN 0.334 nan 8.280 nan 0.000 0.505 761 Y N 0.040 120.386 120.300 0.077 0.000 2.578 761 Y HA 0.041 4.591 4.550 0.001 0.000 0.297 761 Y C 2.339 178.205 175.900 -0.056 0.000 1.176 761 Y CA 0.933 59.038 58.100 0.009 0.000 1.315 761 Y CB -0.489 37.994 38.460 0.039 0.000 1.031 761 Y HN 0.367 nan 8.280 nan 0.000 0.524 762 E N -0.637 119.594 120.200 0.051 0.000 2.276 762 E HA 0.048 4.399 4.350 0.001 0.000 0.193 762 E C 1.837 178.408 176.600 -0.048 0.000 0.983 762 E CA 1.233 57.639 56.400 0.011 0.000 0.861 762 E CB -0.513 29.210 29.700 0.038 0.000 0.817 762 E HN 0.272 nan 8.360 nan 0.000 0.485 763 V N 0.273 120.128 119.914 -0.099 0.000 2.922 763 V HA 0.183 4.304 4.120 0.001 0.000 0.242 763 V C 0.654 176.623 176.094 -0.208 0.000 1.094 763 V CA 0.114 62.348 62.300 -0.110 0.000 1.106 763 V CB 0.412 32.215 31.823 -0.033 0.000 0.799 763 V HN 0.455 nan 8.190 nan 0.000 0.474 764 I N 1.320 121.645 120.570 -0.408 0.000 2.287 764 I HA 0.227 4.397 4.170 0.001 0.000 0.290 764 I C 1.278 177.175 176.117 -0.368 0.000 1.069 764 I CA 0.319 61.334 61.300 -0.476 0.000 1.237 764 I CB 0.664 38.066 38.000 -0.996 0.000 1.418 764 I HN 0.022 nan 8.210 nan 0.000 0.481 765 R N 3.812 124.138 120.500 -0.289 0.000 2.276 765 R HA 0.182 4.522 4.340 0.001 0.000 0.196 765 R C -0.046 175.851 176.300 -0.672 0.000 0.961 765 R CA 0.538 56.369 56.100 -0.449 0.000 1.024 765 R CB -0.242 29.746 30.300 -0.519 0.000 0.940 765 R HN 0.456 nan 8.270 nan 0.000 0.480 766 F N 1.467 121.366 119.950 -0.086 0.000 2.660 766 F HA 0.415 4.942 4.527 0.000 0.000 0.352 766 F C -2.261 173.487 175.800 -0.086 0.000 1.257 766 F CA -3.125 54.837 58.000 -0.062 0.000 1.200 766 F CB 1.341 40.309 39.000 -0.052 0.000 1.473 766 F HN -0.051 nan 8.300 nan 0.000 0.561 767 P HA 0.302 nan 4.420 nan 0.000 0.272 767 P C -0.533 176.781 177.300 0.022 0.000 1.223 767 P CA -0.185 62.922 63.100 0.012 0.000 0.784 767 P CB 1.876 33.580 31.700 0.008 0.000 0.923 768 M N 1.913 121.501 119.600 -0.019 0.000 2.534 768 M HA 0.390 4.871 4.480 0.001 0.000 0.280 768 M C -2.053 174.192 176.300 -0.093 0.000 1.217 768 M CA -0.414 54.844 55.300 -0.071 0.000 0.893 768 M CB 2.114 34.636 32.600 -0.131 0.000 1.730 768 M HN 0.560 nan 8.290 nan 0.000 0.483 769 D N 2.595 122.938 120.400 -0.095 0.000 2.643 769 D HA 0.305 4.945 4.640 0.001 0.000 0.283 769 D C -0.428 175.819 176.300 -0.088 0.000 1.242 769 D CA -0.533 53.422 54.000 -0.075 0.000 0.863 769 D CB 0.839 41.620 40.800 -0.032 0.000 1.382 769 D HN 0.685 nan 8.370 nan 0.000 0.444 770 L N -0.009 121.181 121.223 -0.055 0.000 2.341 770 L HA 0.038 4.379 4.340 0.001 0.000 0.214 770 L C 2.576 179.442 176.870 -0.006 0.000 1.115 770 L CA 0.466 55.277 54.840 -0.049 0.000 0.820 770 L CB -0.233 41.821 42.059 -0.008 0.000 0.944 770 L HN 0.411 nan 8.230 nan 0.000 0.452 771 K N 0.161 120.562 120.400 0.001 0.000 2.031 771 K HA -0.124 4.196 4.320 0.001 0.000 0.205 771 K C 1.965 178.569 176.600 0.007 0.000 1.049 771 K CA 1.666 57.960 56.287 0.012 0.000 0.939 771 K CB 0.029 32.535 32.500 0.009 0.000 0.717 771 K HN 0.159 nan 8.250 nan 0.000 0.438 772 T N 1.615 116.163 114.554 -0.010 0.000 2.788 772 T HA -0.120 4.230 4.350 0.001 0.000 0.268 772 T C 1.841 176.538 174.700 -0.004 0.000 1.044 772 T CA 1.398 63.485 62.100 -0.021 0.000 1.139 772 T CB -0.051 68.794 68.868 -0.037 0.000 0.867 772 T HN 0.240 nan 8.240 nan 0.000 0.454 773 M N 0.941 120.547 119.600 0.011 0.000 2.175 773 M HA -0.071 4.409 4.480 0.001 0.000 0.264 773 M C 2.659 179.071 176.300 0.187 0.000 1.063 773 M CA 1.110 56.474 55.300 0.106 0.000 1.119 773 M CB -0.436 32.144 32.600 -0.034 0.000 1.377 773 M HN 0.166 nan 8.290 nan 0.000 0.415 774 S N 0.427 116.191 115.700 0.106 0.000 2.370 774 S HA -0.171 4.300 4.470 0.001 0.000 0.226 774 S C 1.680 176.348 174.600 0.113 0.000 1.033 774 S CA 1.369 59.640 58.200 0.117 0.000 1.011 774 S CB -0.356 62.889 63.200 0.076 0.000 0.852 774 S HN 0.496 nan 8.310 nan 0.000 0.457 775 E N 0.825 121.065 120.200 0.067 0.000 2.051 775 E HA -0.117 4.234 4.350 0.001 0.000 0.192 775 E C 2.434 179.051 176.600 0.029 0.000 0.991 775 E CA 0.856 57.279 56.400 0.039 0.000 0.799 775 E CB -0.136 29.563 29.700 -0.002 0.000 0.748 775 E HN 0.376 nan 8.360 nan 0.000 0.449 776 R N 0.341 120.829 120.500 -0.020 0.000 2.105 776 R HA -0.162 4.179 4.340 0.001 0.000 0.239 776 R C 2.471 178.758 176.300 -0.022 0.000 1.135 776 R CA 0.903 56.911 56.100 -0.153 0.000 0.967 776 R CB -0.330 29.703 30.300 -0.445 0.000 0.861 776 R HN 0.125 nan 8.270 nan 0.000 0.442 777 L N 1.497 122.849 121.223 0.216 0.000 2.027 777 L HA -0.154 4.187 4.340 0.001 0.000 0.206 777 L C 2.168 179.251 176.870 0.356 0.000 1.074 777 L CA 1.861 56.936 54.840 0.392 0.000 0.745 777 L CB -0.398 41.892 42.059 0.385 0.000 0.898 777 L HN -0.026 nan 8.230 nan 0.000 0.433 778 K N -0.732 119.821 120.400 0.255 0.000 2.097 778 K HA -0.150 4.171 4.320 0.001 0.000 0.206 778 K C 1.279 177.973 176.600 0.158 0.000 1.049 778 K CA 1.405 57.836 56.287 0.240 0.000 0.933 778 K CB -0.063 32.529 32.500 0.153 0.000 0.717 778 K HN 0.374 nan 8.250 nan 0.000 0.442 779 N N 1.183 119.947 118.700 0.107 0.000 2.449 779 N HA -0.014 4.726 4.740 0.001 0.000 0.191 779 N C -0.468 175.088 175.510 0.077 0.000 1.161 779 N CA 0.285 53.373 53.050 0.063 0.000 0.863 779 N CB 0.263 38.764 38.487 0.024 0.000 0.980 779 N HN 0.119 nan 8.380 nan 0.000 0.458 780 R N -0.853 119.722 120.500 0.125 0.000 3.651 780 R HA -0.244 4.096 4.340 0.001 0.000 0.292 780 R C 0.429 176.781 176.300 0.087 0.000 1.161 780 R CA 0.315 56.484 56.100 0.115 0.000 0.787 780 R CB -2.769 27.551 30.300 0.034 0.000 1.249 780 R HN 0.470 nan 8.270 nan 0.000 0.476 781 Y N -0.113 120.125 120.300 -0.103 0.000 2.337 781 Y HA -0.036 4.515 4.550 0.001 0.000 0.293 781 Y C 0.856 176.659 175.900 -0.161 0.000 1.123 781 Y CA 1.103 59.077 58.100 -0.210 0.000 1.201 781 Y CB 0.199 38.413 38.460 -0.409 0.000 1.011 781 Y HN 0.140 nan 8.280 nan 0.000 0.545 782 Y N 1.639 122.022 120.300 0.137 0.000 2.603 782 Y HA 0.154 4.704 4.550 0.000 0.000 0.341 782 Y C 1.519 177.421 175.900 0.003 0.000 1.272 782 Y CA -0.592 57.552 58.100 0.073 0.000 1.891 782 Y CB -0.610 38.000 38.460 0.249 0.000 1.910 782 Y HN 0.124 nan 8.280 nan 0.000 0.432 783 V N -1.489 118.428 119.914 0.006 0.000 3.380 783 V HA 0.066 4.187 4.120 0.001 0.000 0.268 783 V C 0.675 176.777 176.094 0.014 0.000 1.168 783 V CA 0.723 63.023 62.300 -0.000 0.000 1.156 783 V CB -0.560 31.229 31.823 -0.058 0.000 0.785 783 V HN 0.474 nan 8.190 nan 0.000 0.487 784 S N -0.479 115.243 115.700 0.037 0.000 2.564 784 S HA 0.474 4.945 4.470 0.001 0.000 0.274 784 S C 0.554 175.198 174.600 0.072 0.000 1.124 784 S CA -0.299 57.923 58.200 0.037 0.000 0.869 784 S CB 2.080 65.289 63.200 0.014 0.000 1.105 784 S HN 0.470 nan 8.310 nan 0.000 0.472 785 K N 0.886 121.309 120.400 0.038 0.000 2.152 785 K HA -0.133 4.188 4.320 0.001 0.000 0.206 785 K C 1.940 178.596 176.600 0.094 0.000 1.048 785 K CA 1.434 57.744 56.287 0.038 0.000 0.933 785 K CB -0.565 31.934 32.500 -0.001 0.000 0.721 785 K HN 0.405 nan 8.250 nan 0.000 0.447 786 K N 1.673 122.116 120.400 0.072 0.000 2.057 786 K HA -0.026 4.294 4.320 0.001 0.000 0.207 786 K C 2.086 178.742 176.600 0.093 0.000 1.049 786 K CA 1.199 57.528 56.287 0.071 0.000 0.931 786 K CB -0.691 31.834 32.500 0.042 0.000 0.714 786 K HN 0.419 nan 8.250 nan 0.000 0.440 787 L N -0.884 120.413 121.223 0.124 0.000 2.093 787 L HA 0.021 4.361 4.340 0.001 0.000 0.208 787 L C 2.420 179.437 176.870 0.245 0.000 1.085 787 L CA 1.868 56.830 54.840 0.203 0.000 0.755 787 L CB -0.471 41.709 42.059 0.202 0.000 0.904 787 L HN 0.324 nan 8.230 nan 0.000 0.435 788 F N 0.494 120.400 119.950 -0.074 0.000 2.084 788 F HA -0.244 4.283 4.527 -0.000 0.000 0.296 788 F C 2.501 178.143 175.800 -0.264 0.000 1.111 788 F CA 1.644 59.329 58.000 -0.525 0.000 1.224 788 F CB -0.105 38.573 39.000 -0.537 0.000 0.991 788 F HN -0.086 nan 8.300 nan 0.000 0.471 789 M N -0.034 119.636 119.600 0.116 0.000 2.159 789 M HA -0.174 4.306 4.480 0.001 0.000 0.263 789 M C 2.386 178.663 176.300 -0.038 0.000 1.063 789 M CA 1.566 56.944 55.300 0.130 0.000 1.110 789 M CB -0.692 32.063 32.600 0.259 0.000 1.374 789 M HN 0.325 nan 8.290 nan 0.000 0.411 790 A N 0.345 123.146 122.820 -0.031 0.000 1.902 790 A HA -0.184 4.137 4.320 0.001 0.000 0.217 790 A C 1.721 179.208 177.584 -0.163 0.000 1.181 790 A CA 2.028 54.029 52.037 -0.061 0.000 0.623 790 A CB -0.672 18.319 19.000 -0.015 0.000 0.818 790 A HN 0.349 nan 8.150 nan 0.000 0.443 791 D N -0.596 119.690 120.400 -0.190 0.000 2.117 791 D HA -0.113 4.527 4.640 0.001 0.000 0.197 791 D C 1.791 177.787 176.300 -0.508 0.000 0.987 791 D CA 1.000 54.844 54.000 -0.260 0.000 0.829 791 D CB -0.293 40.429 40.800 -0.130 0.000 0.961 791 D HN 0.291 nan 8.370 nan 0.000 0.460 792 L N 0.869 121.644 121.223 -0.747 0.000 2.109 792 L HA -0.086 4.255 4.340 0.001 0.000 0.207 792 L C 2.163 178.299 176.870 -1.224 0.000 1.086 792 L CA 1.601 55.782 54.840 -1.100 0.000 0.760 792 L CB -0.929 40.319 42.059 -1.352 0.000 0.910 792 L HN 0.036 nan 8.230 nan 0.000 0.437 793 Q N -0.656 118.693 119.800 -0.753 0.000 2.124 793 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 793 Q C 2.409 178.190 176.000 -0.365 0.000 0.977 793 Q CA 1.757 57.325 55.803 -0.392 0.000 0.850 793 Q CB -0.146 28.555 28.738 -0.062 0.000 0.901 793 Q HN 0.449 nan 8.270 nan 0.000 0.429 794 R N -0.454 119.834 120.500 -0.353 0.000 2.096 794 R HA -0.124 4.217 4.340 0.001 0.000 0.235 794 R C 2.203 178.298 176.300 -0.342 0.000 1.127 794 R CA 1.328 57.273 56.100 -0.260 0.000 0.968 794 R CB -0.118 30.072 30.300 -0.184 0.000 0.861 794 R HN 0.193 nan 8.270 nan 0.000 0.440 795 V N 0.620 120.182 119.914 -0.587 0.000 2.282 795 V HA -0.287 3.834 4.120 0.001 0.000 0.249 795 V C 1.957 177.684 176.094 -0.611 0.000 1.057 795 V CA 1.923 63.832 62.300 -0.652 0.000 1.032 795 V CB -0.552 30.699 31.823 -0.953 0.000 0.645 795 V HN 0.225 nan 8.190 nan 0.000 0.447 796 F N 1.006 120.677 119.950 -0.466 0.000 2.163 796 F HA -0.101 4.426 4.527 0.001 0.000 0.297 796 F C 2.807 178.459 175.800 -0.247 0.000 1.094 796 F CA 1.475 59.223 58.000 -0.420 0.000 1.290 796 F CB -1.834 36.949 39.000 -0.362 0.000 1.017 796 F HN 0.311 nan 8.300 nan 0.000 0.483 797 T N -1.778 112.772 114.554 -0.006 0.000 2.812 797 T HA -0.138 4.213 4.350 0.001 0.000 0.264 797 T C 1.847 176.538 174.700 -0.016 0.000 1.042 797 T CA 1.367 63.464 62.100 -0.006 0.000 1.140 797 T CB -0.609 68.265 68.868 0.009 0.000 0.870 797 T HN 0.063 nan 8.240 nan 0.000 0.445 798 N N 0.906 119.581 118.700 -0.042 0.000 2.061 798 N HA -0.110 4.630 4.740 0.001 0.000 0.193 798 N C 2.210 177.758 175.510 0.063 0.000 1.030 798 N CA 1.366 54.398 53.050 -0.030 0.000 0.856 798 N CB -1.346 37.114 38.487 -0.044 0.000 1.023 798 N HN 0.553 nan 8.380 nan 0.000 0.424 799 C N 1.383 120.740 119.300 0.094 0.000 2.413 799 C HA -0.082 4.378 4.460 0.001 0.000 0.276 799 C C 2.350 177.438 174.990 0.163 0.000 1.248 799 C CA 0.963 60.105 59.018 0.206 0.000 1.742 799 C CB -0.756 27.134 27.740 0.250 0.000 2.017 799 C HN 0.419 nan 8.230 nan 0.000 0.481 800 K N 0.044 120.441 120.400 -0.004 0.000 2.186 800 K HA -0.062 4.259 4.320 0.001 0.000 0.202 800 K C 2.080 178.789 176.600 0.181 0.000 1.052 800 K CA 1.063 57.288 56.287 -0.104 0.000 0.965 800 K CB -0.233 32.043 32.500 -0.373 0.000 0.746 800 K HN 0.582 nan 8.250 nan 0.000 0.457 801 E N -0.013 120.261 120.200 0.124 0.000 2.058 801 E HA -0.243 4.107 4.350 0.001 0.000 0.194 801 E C 1.651 178.352 176.600 0.167 0.000 0.997 801 E CA 1.454 57.927 56.400 0.122 0.000 0.801 801 E CB -0.025 29.710 29.700 0.059 0.000 0.746 801 E HN 0.308 nan 8.360 nan 0.000 0.450 802 Y N 0.541 120.882 120.300 0.067 0.000 2.262 802 Y HA 0.126 4.677 4.550 0.001 0.000 0.295 802 Y C 0.211 176.209 175.900 0.164 0.000 1.121 802 Y CA 0.680 58.833 58.100 0.089 0.000 1.144 802 Y CB 0.204 38.719 38.460 0.092 0.000 1.043 802 Y HN -0.090 nan 8.280 nan 0.000 0.528 803 N N 1.987 120.838 118.700 0.251 0.000 2.530 803 N HA 0.193 4.933 4.740 0.001 0.000 0.277 803 N C -2.704 172.901 175.510 0.157 0.000 1.168 803 N CA -1.441 51.724 53.050 0.190 0.000 0.979 803 N CB 0.443 39.156 38.487 0.376 0.000 1.141 803 N HN 0.033 nan 8.380 nan 0.000 0.459 804 P HA -0.002 nan 4.420 nan 0.000 0.268 804 P C -1.827 175.410 177.300 -0.104 0.000 1.208 804 P CA -0.959 62.117 63.100 -0.039 0.000 0.777 804 P CB 0.223 31.885 31.700 -0.064 0.000 0.875 805 P HA -0.155 nan 4.420 nan 0.000 0.216 805 P C 0.578 177.625 177.300 -0.421 0.000 1.153 805 P CA 1.780 64.486 63.100 -0.657 0.000 0.848 805 P CB 0.165 31.606 31.700 -0.431 0.000 0.787 806 E N 0.094 120.183 120.200 -0.184 0.000 2.451 806 E HA 0.088 4.439 4.350 0.001 0.000 0.194 806 E C 0.721 177.305 176.600 -0.025 0.000 1.027 806 E CA -0.010 56.340 56.400 -0.082 0.000 0.914 806 E CB -0.114 29.547 29.700 -0.064 0.000 1.054 806 E HN 0.312 nan 8.360 nan 0.000 0.461 807 S N -0.174 115.520 115.700 -0.010 0.000 2.593 807 S HA 0.126 4.596 4.470 0.001 0.000 0.269 807 S C 1.181 175.815 174.600 0.056 0.000 1.334 807 S CA -0.496 57.702 58.200 -0.003 0.000 1.015 807 S CB 2.001 65.188 63.200 -0.021 0.000 0.912 807 S HN 0.093 nan 8.310 nan 0.000 0.541 808 E N 0.306 120.510 120.200 0.007 0.000 2.153 808 E HA -0.134 4.217 4.350 0.001 0.000 0.194 808 E C 0.984 177.687 176.600 0.173 0.000 0.988 808 E CA 1.210 57.673 56.400 0.107 0.000 0.811 808 E CB -0.172 29.627 29.700 0.165 0.000 0.746 808 E HN 0.823 nan 8.360 nan 0.000 0.466 809 Y N -0.741 119.578 120.300 0.031 0.000 2.145 809 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 809 Y C 2.104 178.070 175.900 0.110 0.000 1.145 809 Y CA 0.968 59.035 58.100 -0.055 0.000 1.148 809 Y CB -1.357 37.090 38.460 -0.021 0.000 0.981 809 Y HN 0.212 nan 8.280 nan 0.000 0.507 810 Y N 1.021 121.452 120.300 0.219 0.000 2.128 810 Y HA -0.300 4.250 4.550 0.001 0.000 0.284 810 Y C 2.386 178.363 175.900 0.127 0.000 1.154 810 Y CA 2.064 60.264 58.100 0.167 0.000 1.149 810 Y CB -0.156 38.370 38.460 0.110 0.000 0.976 810 Y HN 0.028 nan 8.280 nan 0.000 0.505 811 K N -0.835 119.766 120.400 0.335 0.000 2.044 811 K HA -0.265 4.055 4.320 0.001 0.000 0.210 811 K C 2.137 178.832 176.600 0.159 0.000 1.049 811 K CA 1.700 58.120 56.287 0.221 0.000 0.927 811 K CB -0.657 31.943 32.500 0.167 0.000 0.713 811 K HN 0.366 nan 8.250 nan 0.000 0.443 812 C N 0.606 119.993 119.300 0.146 0.000 2.413 812 C HA -0.127 4.333 4.460 0.001 0.000 0.276 812 C C 2.961 178.067 174.990 0.193 0.000 1.236 812 C CA 0.809 59.896 59.018 0.114 0.000 1.735 812 C CB -1.056 26.619 27.740 -0.110 0.000 2.031 812 C HN 0.576 nan 8.230 nan 0.000 0.474 813 A N 1.339 124.314 122.820 0.258 0.000 1.873 813 A HA -0.240 4.080 4.320 0.001 0.000 0.218 813 A C 1.918 179.349 177.584 -0.255 0.000 1.193 813 A CA 2.325 54.388 52.037 0.043 0.000 0.629 813 A CB -0.685 18.305 19.000 -0.016 0.000 0.826 813 A HN 0.660 nan 8.150 nan 0.000 0.447 814 N N -0.288 118.332 118.700 -0.133 0.000 2.270 814 N HA -0.015 4.725 4.740 0.001 0.000 0.181 814 N C 1.628 177.079 175.510 -0.098 0.000 1.016 814 N CA 1.206 54.180 53.050 -0.127 0.000 0.870 814 N CB -0.383 38.110 38.487 0.011 0.000 0.979 814 N HN 0.590 nan 8.380 nan 0.000 0.431 815 I N 0.134 120.682 120.570 -0.037 0.000 2.252 815 I HA -0.219 3.952 4.170 0.001 0.000 0.245 815 I C 2.039 178.089 176.117 -0.112 0.000 1.102 815 I CA 0.634 61.928 61.300 -0.010 0.000 1.385 815 I CB -0.068 37.974 38.000 0.072 0.000 1.064 815 I HN 0.053 nan 8.210 nan 0.000 0.414 816 L N 0.834 121.938 121.223 -0.198 0.000 2.109 816 L HA -0.177 4.163 4.340 0.001 0.000 0.207 816 L C 2.423 179.092 176.870 -0.335 0.000 1.086 816 L CA 1.765 56.449 54.840 -0.260 0.000 0.760 816 L CB -0.704 41.309 42.059 -0.077 0.000 0.910 816 L HN 0.226 nan 8.230 nan 0.000 0.437 817 E N -0.566 119.140 120.200 -0.823 0.000 2.058 817 E HA -0.280 4.071 4.350 0.001 0.000 0.194 817 E C 2.148 178.725 176.600 -0.038 0.000 0.997 817 E CA 1.459 57.371 56.400 -0.813 0.000 0.801 817 E CB 0.004 29.215 29.700 -0.814 0.000 0.746 817 E HN 0.449 nan 8.360 nan 0.000 0.450 818 K N -0.320 120.085 120.400 0.008 0.000 2.063 818 K HA -0.175 4.146 4.320 0.001 0.000 0.208 818 K C 2.076 178.776 176.600 0.167 0.000 1.048 818 K CA 1.418 57.784 56.287 0.132 0.000 0.928 818 K CB -0.325 32.228 32.500 0.089 0.000 0.713 818 K HN 0.168 nan 8.250 nan 0.000 0.442 819 F N 1.136 121.064 119.950 -0.036 0.000 2.134 819 F HA -0.225 4.302 4.527 0.000 0.000 0.299 819 F C 2.026 177.857 175.800 0.051 0.000 1.097 819 F CA 1.123 59.111 58.000 -0.020 0.000 1.264 819 F CB -0.397 38.495 39.000 -0.180 0.000 1.001 819 F HN -0.011 nan 8.300 nan 0.000 0.479 820 F N 0.390 120.311 119.950 -0.049 0.000 2.043 820 F HA -0.259 4.269 4.527 0.001 0.000 0.297 820 F C 1.932 177.600 175.800 -0.220 0.000 1.121 820 F CA 1.833 59.743 58.000 -0.151 0.000 1.199 820 F CB -1.352 37.593 39.000 -0.091 0.000 0.968 820 F HN -0.018 nan 8.300 nan 0.000 0.478 821 F N 0.717 120.484 119.950 -0.306 0.000 2.126 821 F HA -0.204 4.324 4.527 0.002 0.000 0.299 821 F C 3.121 178.738 175.800 -0.305 0.000 1.096 821 F CA 1.793 59.533 58.000 -0.433 0.000 1.255 821 F CB -1.440 37.410 39.000 -0.249 0.000 0.997 821 F HN 0.218 nan 8.300 nan 0.000 0.479 822 S N -0.054 115.609 115.700 -0.062 0.000 2.356 822 S HA -0.189 4.282 4.470 0.001 0.000 0.223 822 S C 2.248 176.731 174.600 -0.195 0.000 1.032 822 S CA 1.235 59.371 58.200 -0.107 0.000 1.005 822 S CB -0.167 62.979 63.200 -0.089 0.000 0.867 822 S HN 0.188 nan 8.310 nan 0.000 0.449 823 K N 1.574 121.782 120.400 -0.320 0.000 2.103 823 K HA 0.077 4.398 4.320 0.001 0.000 0.204 823 K C 2.239 178.713 176.600 -0.210 0.000 1.052 823 K CA 1.364 57.473 56.287 -0.297 0.000 0.945 823 K CB -0.759 31.503 32.500 -0.397 0.000 0.722 823 K HN 0.813 nan 8.250 nan 0.000 0.443 824 I N -1.771 118.644 120.570 -0.258 0.000 2.676 824 I HA -0.135 4.035 4.170 0.001 0.000 0.259 824 I C 1.826 177.850 176.117 -0.155 0.000 1.194 824 I CA 1.102 62.266 61.300 -0.226 0.000 1.473 824 I CB -0.158 37.625 38.000 -0.362 0.000 1.096 824 I HN -0.084 nan 8.210 nan 0.000 0.443 825 K N 1.317 121.637 120.400 -0.132 0.000 2.062 825 K HA -0.154 4.166 4.320 0.001 0.000 0.205 825 K C 2.186 178.741 176.600 -0.076 0.000 1.051 825 K CA 1.580 57.819 56.287 -0.081 0.000 0.941 825 K CB -0.179 32.287 32.500 -0.057 0.000 0.719 825 K HN 0.420 nan 8.250 nan 0.000 0.440 826 E N 0.602 120.749 120.200 -0.087 0.000 2.160 826 E HA -0.183 4.167 4.350 0.001 0.000 0.195 826 E C 1.328 177.887 176.600 -0.069 0.000 0.991 826 E CA 1.102 57.458 56.400 -0.073 0.000 0.810 826 E CB 0.031 29.681 29.700 -0.082 0.000 0.742 826 E HN 0.311 nan 8.360 nan 0.000 0.466 827 A N 0.007 122.776 122.820 -0.084 0.000 2.251 827 A HA 0.277 4.598 4.320 0.001 0.000 0.209 827 A C 1.555 179.098 177.584 -0.068 0.000 1.187 827 A CA 0.740 52.730 52.037 -0.078 0.000 0.823 827 A CB -0.276 18.665 19.000 -0.098 0.000 0.846 827 A HN 0.404 nan 8.150 nan 0.000 0.486 828 G N -2.568 106.195 108.800 -0.062 0.000 2.283 828 G HA2 -0.162 3.798 3.960 0.001 0.000 0.280 828 G HA3 -0.162 3.798 3.960 0.001 0.000 0.280 828 G C 0.879 175.749 174.900 -0.049 0.000 1.029 828 G CA 0.781 45.851 45.100 -0.050 0.000 0.840 828 G HN 1.473 nan 8.290 nan 0.000 0.505 829 L N -1.282 119.904 121.223 -0.062 0.000 2.341 829 L HA 0.706 5.047 4.340 0.001 0.000 0.214 829 L C 1.446 178.294 176.870 -0.038 0.000 1.115 829 L CA 1.649 56.457 54.840 -0.054 0.000 0.820 829 L CB -0.087 41.930 42.059 -0.070 0.000 0.944 829 L HN 0.472 nan 8.230 nan 0.000 0.452 830 I N 0.208 120.751 120.570 -0.045 0.000 2.465 830 I HA 0.658 4.828 4.170 0.001 0.000 0.291 830 I C -0.049 176.050 176.117 -0.029 0.000 1.014 830 I CA 0.147 61.431 61.300 -0.026 0.000 1.093 830 I CB 1.461 39.454 38.000 -0.012 0.000 1.267 830 I HN 0.425 nan 8.210 nan 0.000 0.431 831 D N 0.000 120.387 120.400 -0.022 0.000 6.856 831 D HA 0.000 4.640 4.640 0.001 0.000 0.175 831 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 831 D CB 0.000 40.784 40.800 -0.026 0.000 0.688 831 D HN 0.000 nan 8.370 nan 0.000 0.683