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 2of5_1_J DATA FIRST_RESID 777 DATA SEQUENCE MNLGDAETGF LTQSNLLSVA GRLGLDWPAV ALHLGVSYRE VQRIRHEFRD DATA SEQUENCE DLDEQIRHML FSWAERQAGQ PGAVGLLVQA LEQSDRQDVA EEVRAVLELG 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 777 M HA 0.000 nan 4.480 nan 0.000 0.227 777 M C 0.000 176.345 176.300 0.076 0.000 1.140 777 M CA 0.000 55.352 55.300 0.087 0.000 0.988 777 M CB 0.000 32.663 32.600 0.105 0.000 1.302 778 N N 1.454 120.189 118.700 0.058 0.000 2.818 778 N HA 0.386 5.126 4.740 -0.000 0.000 0.301 778 N C -1.578 173.972 175.510 0.066 0.000 1.821 778 N CA -0.240 52.870 53.050 0.099 0.000 0.930 778 N CB 0.577 39.106 38.487 0.069 0.000 1.263 778 N HN 0.195 nan 8.380 nan 0.000 0.487 779 L N 1.725 122.989 121.223 0.067 0.000 2.289 779 L HA 0.600 4.940 4.340 -0.000 0.000 0.285 779 L C 1.188 177.980 176.870 -0.130 0.000 1.049 779 L CA 0.613 55.436 54.840 -0.028 0.000 0.804 779 L CB 0.419 42.475 42.059 -0.004 0.000 1.195 779 L HN 0.584 nan 8.230 nan 0.000 0.428 780 G N 3.653 112.310 108.800 -0.238 0.000 2.757 780 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.638 780 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.638 780 G C -0.777 173.658 174.900 -0.774 0.000 1.344 780 G CA -0.162 44.679 45.100 -0.432 0.000 0.855 780 G HN 0.823 nan 8.290 nan 0.000 0.537 781 D N -0.878 119.053 120.400 -0.781 0.000 2.621 781 D HA 0.706 5.346 4.640 -0.000 0.000 0.255 781 D C 1.415 177.290 176.300 -0.709 0.000 1.122 781 D CA 0.176 53.776 54.000 -0.666 0.000 1.096 781 D CB 1.220 41.867 40.800 -0.254 0.000 1.282 781 D HN 1.264 nan 8.370 nan 0.000 0.619 782 A N -0.156 122.619 122.820 -0.074 0.000 1.898 782 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 782 A C 2.060 179.695 177.584 0.085 0.000 1.181 782 A CA 1.970 54.154 52.037 0.245 0.000 0.620 782 A CB -0.895 18.238 19.000 0.222 0.000 0.819 782 A HN 0.767 nan 8.150 nan 0.000 0.442 783 E N -0.745 119.455 120.200 0.000 0.000 2.017 783 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 783 E C 2.065 178.652 176.600 -0.021 0.000 0.997 783 E CA 1.874 58.271 56.400 -0.005 0.000 0.804 783 E CB -0.153 29.537 29.700 -0.017 0.000 0.757 783 E HN 0.554 nan 8.360 nan 0.000 0.448 784 T N -0.547 113.964 114.554 -0.070 0.000 2.737 784 T HA 0.141 4.491 4.350 -0.000 0.000 0.265 784 T C 0.776 175.445 174.700 -0.050 0.000 1.038 784 T CA 1.006 63.066 62.100 -0.068 0.000 1.144 784 T CB -0.073 68.734 68.868 -0.101 0.000 0.866 784 T HN 0.499 nan 8.240 nan 0.000 0.434 785 G N -0.109 108.632 108.800 -0.098 0.000 2.351 785 G HA2 0.320 4.280 3.960 -0.000 0.000 0.353 785 G HA3 0.320 4.280 3.960 -0.000 0.000 0.353 785 G C -1.648 173.187 174.900 -0.108 0.000 1.358 785 G CA -1.189 43.925 45.100 0.023 0.000 0.995 785 G HN 0.148 nan 8.290 nan 0.000 0.611 786 F N -0.919 119.033 119.950 0.003 0.000 2.594 786 F HA 0.847 5.374 4.527 -0.000 0.000 0.335 786 F C 0.556 176.358 175.800 0.004 0.000 1.058 786 F CA -1.034 56.966 58.000 0.001 0.000 0.981 786 F CB 2.093 41.093 39.000 -0.001 0.000 1.289 786 F HN 0.370 nan 8.300 nan 0.000 0.490 787 L N 1.606 122.948 121.223 0.197 0.000 2.343 787 L HA 0.400 4.739 4.340 -0.000 0.000 0.278 787 L C -0.114 176.818 176.870 0.103 0.000 0.996 787 L CA -0.635 54.270 54.840 0.108 0.000 0.831 787 L CB 1.829 43.922 42.059 0.057 0.000 1.232 787 L HN 0.803 nan 8.230 nan 0.000 0.413 788 T N -0.911 113.693 114.554 0.084 0.000 2.816 788 T HA 0.174 4.523 4.350 -0.000 0.000 0.282 788 T C 0.865 175.608 174.700 0.072 0.000 0.993 788 T CA -0.454 61.690 62.100 0.074 0.000 0.994 788 T CB 1.309 70.212 68.868 0.058 0.000 1.025 788 T HN 0.603 nan 8.240 nan 0.000 0.529 789 Q N 0.451 120.317 119.800 0.110 0.000 2.084 789 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 789 Q C 2.672 178.787 176.000 0.192 0.000 0.978 789 Q CA 1.660 57.587 55.803 0.207 0.000 0.844 789 Q CB -0.471 28.424 28.738 0.262 0.000 0.898 789 Q HN 0.767 nan 8.270 nan 0.000 0.426 790 S N 0.867 116.639 115.700 0.120 0.000 2.374 790 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 790 S C 1.559 176.205 174.600 0.078 0.000 1.037 790 S CA 1.490 59.746 58.200 0.092 0.000 1.024 790 S CB -0.312 62.923 63.200 0.057 0.000 0.861 790 S HN 0.397 nan 8.310 nan 0.000 0.456 791 N N 0.551 119.286 118.700 0.059 0.000 2.028 791 N HA -0.097 4.643 4.740 -0.000 0.000 0.194 791 N C 1.710 177.232 175.510 0.019 0.000 1.050 791 N CA 1.235 54.306 53.050 0.036 0.000 0.848 791 N CB -0.286 38.220 38.487 0.032 0.000 1.038 791 N HN 0.138 nan 8.380 nan 0.000 0.423 792 L N 1.108 122.319 121.223 -0.019 0.000 2.081 792 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 792 L C 1.970 178.834 176.870 -0.010 0.000 1.080 792 L CA 1.227 55.994 54.840 -0.122 0.000 0.754 792 L CB -0.549 41.259 42.059 -0.420 0.000 0.893 792 L HN 0.248 nan 8.230 nan 0.000 0.433 793 L N -1.422 119.892 121.223 0.152 0.000 2.131 793 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 793 L C 2.470 179.400 176.870 0.101 0.000 1.092 793 L CA 1.751 56.729 54.840 0.230 0.000 0.759 793 L CB -0.811 41.379 42.059 0.219 0.000 0.903 793 L HN 0.260 nan 8.230 nan 0.000 0.435 794 S N -1.574 114.163 115.700 0.062 0.000 2.406 794 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 794 S C 1.945 176.558 174.600 0.020 0.000 1.020 794 S CA 1.065 59.286 58.200 0.035 0.000 0.965 794 S CB -0.127 63.089 63.200 0.027 0.000 0.798 794 S HN 0.323 nan 8.310 nan 0.000 0.488 795 V N 2.204 122.123 119.914 0.009 0.000 2.270 795 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 795 V C 2.709 178.802 176.094 -0.002 0.000 1.043 795 V CA 1.606 63.900 62.300 -0.010 0.000 1.014 795 V CB -1.357 30.441 31.823 -0.042 0.000 0.645 795 V HN 0.514 nan 8.190 nan 0.000 0.447 796 A N 0.806 123.631 122.820 0.008 0.000 1.997 796 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 796 A C 2.348 179.937 177.584 0.008 0.000 1.172 796 A CA 2.162 54.204 52.037 0.009 0.000 0.645 796 A CB -1.195 17.837 19.000 0.053 0.000 0.813 796 A HN 0.576 nan 8.150 nan 0.000 0.454 797 G N -1.314 107.496 108.800 0.017 0.000 2.421 797 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 797 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 797 G C 1.651 176.560 174.900 0.015 0.000 1.143 797 G CA 0.826 45.934 45.100 0.013 0.000 0.784 797 G HN 0.497 nan 8.290 nan 0.000 0.541 798 R N -0.746 119.763 120.500 0.015 0.000 2.299 798 R HA 0.320 4.660 4.340 -0.000 0.000 0.197 798 R C 0.625 176.940 176.300 0.025 0.000 0.971 798 R CA -0.186 55.924 56.100 0.017 0.000 1.030 798 R CB -0.134 30.173 30.300 0.012 0.000 0.932 798 R HN 0.248 nan 8.270 nan 0.000 0.477 799 L N -0.702 120.539 121.223 0.031 0.000 2.375 799 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 799 L C 0.974 177.890 176.870 0.076 0.000 1.107 799 L CA -0.352 54.522 54.840 0.057 0.000 0.806 799 L CB 1.481 43.582 42.059 0.070 0.000 1.146 799 L HN 0.198 nan 8.230 nan 0.000 0.447 800 G N 1.314 110.174 108.800 0.100 0.000 3.286 800 G HA2 0.334 4.294 3.960 -0.000 0.000 0.166 800 G HA3 0.334 4.294 3.960 -0.000 0.000 0.166 800 G C 0.371 175.374 174.900 0.172 0.000 1.155 800 G CA -0.610 44.555 45.100 0.109 0.000 0.871 800 G HN 0.475 nan 8.290 nan 0.000 0.637 801 L N 1.552 122.849 121.223 0.124 0.000 2.622 801 L HA 0.109 4.449 4.340 -0.000 0.000 0.233 801 L C 1.303 178.193 176.870 0.033 0.000 1.156 801 L CA 0.629 55.535 54.840 0.110 0.000 0.866 801 L CB -0.124 41.969 42.059 0.057 0.000 0.980 801 L HN 0.538 nan 8.230 nan 0.000 0.448 802 D N -2.186 118.249 120.400 0.058 0.000 2.342 802 D HA -0.156 4.484 4.640 -0.000 0.000 0.221 802 D C 1.671 177.991 176.300 0.034 0.000 1.101 802 D CA -0.443 53.559 54.000 0.004 0.000 0.837 802 D CB -0.348 40.463 40.800 0.018 0.000 0.938 802 D HN 0.423 nan 8.370 nan 0.000 0.508 803 W N 2.499 123.788 121.300 -0.018 0.000 2.317 803 W HA -0.040 4.620 4.660 -0.000 0.000 0.318 803 W C -1.297 175.200 176.519 -0.037 0.000 1.227 803 W CA 1.539 58.868 57.345 -0.028 0.000 1.269 803 W CB -2.006 27.444 29.460 -0.017 0.000 1.155 803 W HN 0.000 nan 8.180 nan 0.000 0.484 804 P HA -0.246 nan 4.420 nan 0.000 0.217 804 P C 1.853 178.994 177.300 -0.265 0.000 1.148 804 P CA 3.480 66.183 63.100 -0.661 0.000 0.834 804 P CB -0.514 30.768 31.700 -0.696 0.000 0.783 805 A N -0.644 122.054 122.820 -0.204 0.000 1.825 805 A HA -0.168 4.152 4.320 -0.000 0.000 0.214 805 A C 2.284 179.774 177.584 -0.158 0.000 1.206 805 A CA 2.019 53.927 52.037 -0.214 0.000 0.609 805 A CB -1.677 17.235 19.000 -0.147 0.000 0.851 805 A HN 0.001 nan 8.150 nan 0.000 0.445 806 V N 0.196 120.091 119.914 -0.031 0.000 2.428 806 V HA -0.342 3.778 4.120 -0.000 0.000 0.255 806 V C 2.929 179.008 176.094 -0.026 0.000 1.080 806 V CA 2.262 64.565 62.300 0.005 0.000 1.083 806 V CB -1.428 30.398 31.823 0.004 0.000 0.665 806 V HN 0.653 nan 8.190 nan 0.000 0.461 807 A N -0.585 122.244 122.820 0.014 0.000 1.897 807 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 807 A C 2.195 179.786 177.584 0.011 0.000 1.181 807 A CA 1.343 53.402 52.037 0.037 0.000 0.620 807 A CB -0.364 18.743 19.000 0.178 0.000 0.821 807 A HN 0.492 nan 8.150 nan 0.000 0.443 808 L N -1.466 119.733 121.223 -0.041 0.000 2.056 808 L HA -0.194 4.145 4.340 -0.000 0.000 0.207 808 L C 2.529 179.410 176.870 0.019 0.000 1.078 808 L CA 1.657 56.478 54.840 -0.032 0.000 0.749 808 L CB -0.787 41.205 42.059 -0.112 0.000 0.901 808 L HN 0.531 nan 8.230 nan 0.000 0.433 809 H N -0.497 118.569 119.070 -0.006 0.000 2.423 809 H HA -0.082 4.473 4.556 -0.000 0.000 0.297 809 H C 2.116 177.433 175.328 -0.018 0.000 1.075 809 H CA 0.548 56.589 56.048 -0.013 0.000 1.342 809 H CB 0.172 29.916 29.762 -0.031 0.000 1.395 809 H HN 0.223 nan 8.280 nan 0.000 0.530 810 L N 0.135 121.394 121.223 0.059 0.000 2.622 810 L HA -0.017 4.323 4.340 -0.000 0.000 0.233 810 L C 1.220 178.162 176.870 0.119 0.000 1.156 810 L CA 0.577 55.403 54.840 -0.023 0.000 0.866 810 L CB -0.135 41.729 42.059 -0.326 0.000 0.980 810 L HN 0.581 nan 8.230 nan 0.000 0.448 811 G N -0.014 108.857 108.800 0.118 0.000 2.137 811 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 811 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 811 G C 0.142 175.121 174.900 0.131 0.000 1.002 811 G CA 0.090 45.267 45.100 0.129 0.000 0.702 811 G HN 0.129 nan 8.290 nan 0.000 0.515 812 V N 1.477 121.463 119.914 0.120 0.000 2.649 812 V HA 0.576 4.696 4.120 -0.000 0.000 0.292 812 V C 1.402 177.559 176.094 0.104 0.000 1.055 812 V CA 0.139 62.514 62.300 0.126 0.000 1.023 812 V CB 1.598 33.499 31.823 0.131 0.000 0.992 812 V HN 1.019 nan 8.190 nan 0.000 0.480 813 S N 3.740 119.502 115.700 0.103 0.000 2.579 813 S HA 0.072 4.542 4.470 -0.000 0.000 0.275 813 S C 0.727 175.391 174.600 0.107 0.000 1.345 813 S CA 0.025 58.288 58.200 0.106 0.000 1.031 813 S CB 0.272 63.529 63.200 0.096 0.000 0.892 813 S HN 0.699 nan 8.310 nan 0.000 0.529 814 Y N 2.453 122.765 120.300 0.020 0.000 2.242 814 Y HA -0.043 4.507 4.550 -0.000 0.000 0.291 814 Y C 2.627 178.539 175.900 0.021 0.000 1.137 814 Y CA 1.707 59.808 58.100 0.002 0.000 1.181 814 Y CB -0.223 38.227 38.460 -0.017 0.000 0.989 814 Y HN 0.726 nan 8.280 nan 0.000 0.527 815 R N 0.954 121.509 120.500 0.093 0.000 2.127 815 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 815 R C 1.684 177.963 176.300 -0.035 0.000 1.134 815 R CA 1.824 57.943 56.100 0.032 0.000 0.975 815 R CB -0.331 30.018 30.300 0.082 0.000 0.865 815 R HN 0.435 nan 8.270 nan 0.000 0.447 816 E N -0.154 120.046 120.200 -0.000 0.000 2.122 816 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 816 E C 2.073 178.699 176.600 0.043 0.000 0.977 816 E CA 0.680 57.108 56.400 0.046 0.000 0.820 816 E CB -0.066 29.692 29.700 0.096 0.000 0.770 816 E HN 0.109 nan 8.360 nan 0.000 0.462 817 V N 1.800 121.686 119.914 -0.046 0.000 2.332 817 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 817 V C 2.697 178.766 176.094 -0.042 0.000 1.055 817 V CA 2.263 64.553 62.300 -0.017 0.000 1.038 817 V CB -0.585 31.098 31.823 -0.232 0.000 0.651 817 V HN 0.317 nan 8.190 nan 0.000 0.450 818 Q N 0.332 119.978 119.800 -0.257 0.000 2.050 818 Q HA -0.267 4.072 4.340 -0.000 0.000 0.202 818 Q C 2.525 178.538 176.000 0.021 0.000 0.980 818 Q CA 1.944 57.643 55.803 -0.174 0.000 0.840 818 Q CB -0.316 28.264 28.738 -0.264 0.000 0.898 818 Q HN 0.494 nan 8.270 nan 0.000 0.424 819 R N 0.223 120.741 120.500 0.030 0.000 2.117 819 R HA -0.153 4.187 4.340 -0.000 0.000 0.243 819 R C 2.138 178.539 176.300 0.168 0.000 1.143 819 R CA 1.622 57.772 56.100 0.083 0.000 0.968 819 R CB -0.271 30.072 30.300 0.071 0.000 0.863 819 R HN 0.463 nan 8.270 nan 0.000 0.444 820 I N -0.417 120.291 120.570 0.231 0.000 2.333 820 I HA -0.198 3.972 4.170 -0.000 0.000 0.246 820 I C 2.617 178.951 176.117 0.362 0.000 1.106 820 I CA 0.728 62.224 61.300 0.326 0.000 1.411 820 I CB -0.288 37.951 38.000 0.399 0.000 1.082 820 I HN 0.158 nan 8.210 nan 0.000 0.420 821 R N -0.199 120.535 120.500 0.390 0.000 2.159 821 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 821 R C 2.243 178.684 176.300 0.235 0.000 1.131 821 R CA 1.605 57.939 56.100 0.390 0.000 0.982 821 R CB -0.243 30.227 30.300 0.283 0.000 0.868 821 R HN 0.443 nan 8.270 nan 0.000 0.453 822 H N -0.076 119.044 119.070 0.084 0.000 2.287 822 H HA 0.009 4.565 4.556 -0.000 0.000 0.309 822 H C 1.727 176.991 175.328 -0.106 0.000 1.059 822 H CA 1.644 57.691 56.048 -0.002 0.000 1.357 822 H CB -0.068 29.680 29.762 -0.023 0.000 1.409 822 H HN 0.100 nan 8.280 nan 0.000 0.515 823 E N -0.779 119.298 120.200 -0.205 0.000 2.339 823 E HA -0.188 4.162 4.350 -0.000 0.000 0.201 823 E C -0.288 175.624 176.600 -1.147 0.000 1.015 823 E CA 1.105 57.098 56.400 -0.678 0.000 0.841 823 E CB 0.032 29.273 29.700 -0.765 0.000 0.754 823 E HN 0.536 nan 8.360 nan 0.000 0.508 824 F N -0.402 119.461 119.950 -0.144 0.000 2.671 824 F HA 0.236 4.763 4.527 -0.000 0.000 0.384 824 F C 1.203 176.952 175.800 -0.085 0.000 1.351 824 F CA -0.739 57.184 58.000 -0.127 0.000 1.151 824 F CB 0.380 39.295 39.000 -0.142 0.000 1.147 824 F HN -0.150 nan 8.300 nan 0.000 0.513 825 R N 0.498 120.985 120.500 -0.022 0.000 2.154 825 R HA -0.210 4.130 4.340 -0.000 0.000 0.248 825 R C 0.709 177.030 176.300 0.034 0.000 1.155 825 R CA 2.376 58.484 56.100 0.013 0.000 0.979 825 R CB -0.873 29.390 30.300 -0.061 0.000 0.869 825 R HN 0.408 nan 8.270 nan 0.000 0.452 826 D N -0.223 120.185 120.400 0.014 0.000 2.349 826 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 826 D C -0.400 175.921 176.300 0.035 0.000 1.016 826 D CA 0.008 54.019 54.000 0.019 0.000 0.870 826 D CB -0.088 40.712 40.800 -0.001 0.000 0.917 826 D HN 0.150 nan 8.370 nan 0.000 0.524 827 D N 0.180 120.615 120.400 0.058 0.000 2.473 827 D HA 0.110 4.750 4.640 -0.000 0.000 0.253 827 D C 0.679 176.982 176.300 0.005 0.000 1.233 827 D CA -0.698 53.322 54.000 0.034 0.000 0.908 827 D CB 1.558 42.379 40.800 0.035 0.000 1.170 827 D HN -0.107 nan 8.370 nan 0.000 0.558 828 L N 3.889 125.112 121.223 0.000 0.000 2.005 828 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 828 L C 1.439 178.224 176.870 -0.141 0.000 1.072 828 L CA 1.867 56.692 54.840 -0.026 0.000 0.744 828 L CB -0.337 41.748 42.059 0.044 0.000 0.895 828 L HN 0.428 nan 8.230 nan 0.000 0.433 829 D N -0.504 119.836 120.400 -0.100 0.000 2.172 829 D HA -0.275 4.364 4.640 -0.000 0.000 0.196 829 D C 1.976 178.145 176.300 -0.219 0.000 0.999 829 D CA 1.765 55.687 54.000 -0.129 0.000 0.856 829 D CB 0.138 40.888 40.800 -0.083 0.000 0.934 829 D HN 0.471 nan 8.370 nan 0.000 0.453 830 E N 0.869 120.916 120.200 -0.255 0.000 2.107 830 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 830 E C 2.234 178.451 176.600 -0.638 0.000 0.982 830 E CA 0.954 57.094 56.400 -0.434 0.000 0.809 830 E CB -0.080 29.351 29.700 -0.448 0.000 0.756 830 E HN 0.414 nan 8.360 nan 0.000 0.459 831 Q N 0.236 119.684 119.800 -0.586 0.000 2.050 831 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 831 Q C 2.287 177.733 176.000 -0.924 0.000 0.980 831 Q CA 1.674 57.033 55.803 -0.740 0.000 0.840 831 Q CB -0.548 27.687 28.738 -0.839 0.000 0.898 831 Q HN 0.335 nan 8.270 nan 0.000 0.424 832 I N 0.567 120.606 120.570 -0.884 0.000 2.361 832 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 832 I C 2.799 178.720 176.117 -0.327 0.000 1.133 832 I CA 1.117 62.018 61.300 -0.665 0.000 1.413 832 I CB -0.264 37.540 38.000 -0.326 0.000 1.073 832 I HN 0.213 nan 8.210 nan 0.000 0.424 833 R N -0.206 120.135 120.500 -0.264 0.000 2.055 833 R HA -0.156 4.184 4.340 -0.000 0.000 0.226 833 R C 2.621 178.920 176.300 -0.002 0.000 1.135 833 R CA 1.093 57.150 56.100 -0.071 0.000 0.959 833 R CB -0.361 29.838 30.300 -0.169 0.000 0.854 833 R HN 0.377 nan 8.270 nan 0.000 0.431 834 H N 0.411 119.301 119.070 -0.299 0.000 2.387 834 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 834 H C 1.999 177.300 175.328 -0.046 0.000 1.099 834 H CA 1.855 57.775 56.048 -0.214 0.000 1.315 834 H CB 0.093 29.579 29.762 -0.460 0.000 1.380 834 H HN 0.184 nan 8.280 nan 0.000 0.513 835 M N 0.372 119.948 119.600 -0.041 0.000 2.059 835 M HA -0.178 4.301 4.480 -0.000 0.000 0.259 835 M C 2.035 178.362 176.300 0.045 0.000 1.072 835 M CA 1.225 56.537 55.300 0.019 0.000 1.117 835 M CB -0.604 31.981 32.600 -0.025 0.000 1.320 835 M HN 0.251 nan 8.290 nan 0.000 0.408 836 L N 0.522 121.756 121.223 0.017 0.000 1.921 836 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 836 L C 2.301 179.237 176.870 0.109 0.000 1.081 836 L CA 2.141 56.996 54.840 0.025 0.000 0.771 836 L CB -1.668 40.357 42.059 -0.057 0.000 0.888 836 L HN 0.260 nan 8.230 nan 0.000 0.433 837 F N -0.516 119.444 119.950 0.018 0.000 2.271 837 F HA -0.257 4.270 4.527 -0.000 0.000 0.302 837 F C 2.551 178.334 175.800 -0.028 0.000 1.063 837 F CA 1.464 59.468 58.000 0.006 0.000 1.362 837 F CB -0.824 38.148 39.000 -0.047 0.000 1.060 837 F HN 0.089 nan 8.300 nan 0.000 0.521 838 S N -1.862 113.875 115.700 0.061 0.000 2.425 838 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 838 S C 1.572 176.216 174.600 0.072 0.000 1.024 838 S CA 0.537 58.717 58.200 -0.032 0.000 0.951 838 S CB -0.495 62.563 63.200 -0.236 0.000 0.796 838 S HN 0.669 nan 8.310 nan 0.000 0.498 839 W N 2.825 124.088 121.300 -0.061 0.000 2.436 839 W HA 0.071 4.731 4.660 -0.000 0.000 0.284 839 W C 2.184 178.672 176.519 -0.052 0.000 1.225 839 W CA 0.887 58.209 57.345 -0.038 0.000 1.271 839 W CB -0.438 29.007 29.460 -0.026 0.000 1.114 839 W HN 0.220 nan 8.180 nan 0.000 0.559 840 A N 0.738 123.629 122.820 0.118 0.000 1.865 840 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 840 A C 2.014 179.456 177.584 -0.238 0.000 1.191 840 A CA 1.933 53.874 52.037 -0.160 0.000 0.623 840 A CB -1.076 17.894 19.000 -0.050 0.000 0.826 840 A HN 0.359 nan 8.150 nan 0.000 0.444 841 E N -0.335 119.806 120.200 -0.097 0.000 2.049 841 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 841 E C 2.272 178.783 176.600 -0.147 0.000 1.007 841 E CA 1.342 57.694 56.400 -0.081 0.000 0.809 841 E CB -0.295 29.391 29.700 -0.023 0.000 0.749 841 E HN 0.557 nan 8.360 nan 0.000 0.450 842 R N 0.307 120.704 120.500 -0.171 0.000 2.132 842 R HA -0.213 4.127 4.340 -0.000 0.000 0.233 842 R C 2.276 178.409 176.300 -0.279 0.000 1.125 842 R CA 1.951 57.935 56.100 -0.193 0.000 0.914 842 R CB -0.356 29.831 30.300 -0.188 0.000 0.845 842 R HN 0.029 nan 8.270 nan 0.000 0.431 843 Q N -0.055 119.442 119.800 -0.505 0.000 2.557 843 Q HA 0.026 4.366 4.340 -0.000 0.000 0.217 843 Q C 1.413 177.202 176.000 -0.353 0.000 0.978 843 Q CA 0.747 56.242 55.803 -0.513 0.000 0.950 843 Q CB -0.059 28.127 28.738 -0.920 0.000 0.991 843 Q HN 0.424 nan 8.270 nan 0.000 0.533 844 A N -0.593 122.072 122.820 -0.259 0.000 1.971 844 A HA -0.240 4.080 4.320 -0.000 0.000 0.222 844 A C 2.023 179.535 177.584 -0.120 0.000 1.182 844 A CA 1.967 53.908 52.037 -0.158 0.000 0.649 844 A CB -0.953 17.988 19.000 -0.098 0.000 0.818 844 A HN 0.526 nan 8.150 nan 0.000 0.458 845 G N -1.357 107.372 108.800 -0.118 0.000 2.447 845 G HA2 0.139 4.099 3.960 -0.000 0.000 0.211 845 G HA3 0.139 4.099 3.960 -0.000 0.000 0.211 845 G C 0.510 175.350 174.900 -0.099 0.000 1.184 845 G CA 0.137 45.185 45.100 -0.086 0.000 0.813 845 G HN 0.457 nan 8.290 nan 0.000 0.540 846 Q N 1.027 120.754 119.800 -0.121 0.000 2.375 846 Q HA -0.019 4.321 4.340 -0.000 0.000 0.344 846 Q C -1.165 174.768 176.000 -0.112 0.000 1.169 846 Q CA -0.364 55.371 55.803 -0.113 0.000 1.035 846 Q CB 0.639 29.298 28.738 -0.132 0.000 1.222 846 Q HN 0.298 nan 8.270 nan 0.000 0.412 847 P HA -0.060 nan 4.420 nan 0.000 0.213 847 P C 0.855 178.108 177.300 -0.079 0.000 1.176 847 P CA 1.247 64.295 63.100 -0.088 0.000 0.894 847 P CB -0.038 31.623 31.700 -0.064 0.000 0.771 848 G N 0.008 108.778 108.800 -0.049 0.000 2.843 848 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.205 848 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.205 848 G C 1.481 176.387 174.900 0.010 0.000 1.160 848 G CA 0.665 45.753 45.100 -0.019 0.000 0.819 848 G HN 0.411 nan 8.290 nan 0.000 0.516 849 A N 0.570 123.373 122.820 -0.029 0.000 1.849 849 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 849 A C 2.484 180.160 177.584 0.154 0.000 1.225 849 A CA 2.081 54.116 52.037 -0.003 0.000 0.653 849 A CB -1.034 17.880 19.000 -0.144 0.000 0.844 849 A HN 0.418 nan 8.150 nan 0.000 0.453 850 V N 0.212 120.172 119.914 0.078 0.000 2.794 850 V HA -0.225 3.895 4.120 -0.000 0.000 0.260 850 V C 2.544 178.681 176.094 0.072 0.000 1.103 850 V CA 1.951 64.306 62.300 0.091 0.000 1.125 850 V CB -1.512 30.318 31.823 0.011 0.000 0.702 850 V HN 0.742 nan 8.190 nan 0.000 0.494 851 G N -0.614 108.219 108.800 0.056 0.000 2.396 851 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.214 851 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.214 851 G C 1.523 176.458 174.900 0.058 0.000 1.166 851 G CA 0.428 45.550 45.100 0.037 0.000 0.793 851 G HN 0.459 nan 8.290 nan 0.000 0.533 852 L N 0.045 121.337 121.223 0.116 0.000 2.079 852 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 852 L C 2.760 179.675 176.870 0.074 0.000 1.081 852 L CA 0.571 55.494 54.840 0.138 0.000 0.752 852 L CB -0.301 41.924 42.059 0.278 0.000 0.896 852 L HN 0.191 nan 8.230 nan 0.000 0.433 853 L N -0.521 120.748 121.223 0.077 0.000 1.994 853 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 853 L C 2.571 179.390 176.870 -0.086 0.000 1.071 853 L CA 1.432 56.192 54.840 -0.134 0.000 0.745 853 L CB -0.130 41.852 42.059 -0.128 0.000 0.892 853 L HN 0.043 nan 8.230 nan 0.000 0.431 854 V N -0.061 119.835 119.914 -0.030 0.000 2.282 854 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 854 V C 2.465 178.536 176.094 -0.037 0.000 1.057 854 V CA 2.290 64.573 62.300 -0.029 0.000 1.032 854 V CB -0.842 30.974 31.823 -0.012 0.000 0.645 854 V HN 0.609 nan 8.190 nan 0.000 0.447 855 Q N 0.028 119.808 119.800 -0.033 0.000 2.020 855 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 855 Q C 2.331 178.283 176.000 -0.080 0.000 0.982 855 Q CA 2.127 57.900 55.803 -0.050 0.000 0.838 855 Q CB -0.350 28.366 28.738 -0.037 0.000 0.899 855 Q HN 0.611 nan 8.270 nan 0.000 0.423 856 A N 0.867 123.644 122.820 -0.072 0.000 1.917 856 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 856 A C 2.068 179.637 177.584 -0.025 0.000 1.182 856 A CA 1.485 53.486 52.037 -0.059 0.000 0.633 856 A CB -0.800 18.158 19.000 -0.070 0.000 0.819 856 A HN 0.484 nan 8.150 nan 0.000 0.448 857 L N -0.917 120.277 121.223 -0.047 0.000 2.201 857 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 857 L C 2.563 179.425 176.870 -0.014 0.000 1.105 857 L CA 1.242 56.068 54.840 -0.024 0.000 0.775 857 L CB -0.456 41.579 42.059 -0.040 0.000 0.913 857 L HN 0.498 nan 8.230 nan 0.000 0.440 858 E N -0.149 120.029 120.200 -0.036 0.000 2.028 858 E HA -0.238 4.112 4.350 -0.000 0.000 0.190 858 E C 2.150 178.722 176.600 -0.045 0.000 0.984 858 E CA 1.025 57.402 56.400 -0.038 0.000 0.800 858 E CB -0.090 29.580 29.700 -0.050 0.000 0.758 858 E HN 0.527 nan 8.360 nan 0.000 0.448 859 Q N 0.303 120.036 119.800 -0.112 0.000 2.291 859 Q HA -0.041 4.299 4.340 -0.000 0.000 0.206 859 Q C 1.744 177.775 176.000 0.052 0.000 0.976 859 Q CA 0.839 56.523 55.803 -0.198 0.000 0.875 859 Q CB 0.142 28.483 28.738 -0.661 0.000 0.927 859 Q HN 0.005 nan 8.270 nan 0.000 0.450 860 S N 0.463 116.259 115.700 0.160 0.000 2.650 860 S HA -0.041 4.429 4.470 -0.000 0.000 0.219 860 S C -0.206 174.446 174.600 0.087 0.000 0.960 860 S CA 0.083 58.405 58.200 0.203 0.000 0.925 860 S CB 0.144 63.434 63.200 0.150 0.000 0.775 860 S HN 0.324 nan 8.310 nan 0.000 0.525 861 D N 1.153 121.586 120.400 0.055 0.000 2.767 861 D HA -0.106 4.534 4.640 -0.000 0.000 0.239 861 D C -0.492 175.820 176.300 0.020 0.000 1.103 861 D CA 0.329 54.347 54.000 0.029 0.000 0.710 861 D CB -0.394 40.424 40.800 0.030 0.000 1.084 861 D HN 0.265 nan 8.370 nan 0.000 0.435 862 R N 0.570 121.079 120.500 0.015 0.000 2.772 862 R HA 0.097 4.437 4.340 -0.000 0.000 0.358 862 R C 1.368 177.669 176.300 0.001 0.000 1.143 862 R CA -0.429 55.676 56.100 0.009 0.000 1.153 862 R CB 0.576 30.882 30.300 0.011 0.000 1.329 862 R HN 0.160 nan 8.270 nan 0.000 0.615 863 Q N 1.720 121.520 119.800 -0.001 0.000 2.156 863 Q HA -0.252 4.087 4.340 -0.000 0.000 0.211 863 Q C 1.470 177.468 176.000 -0.003 0.000 0.995 863 Q CA 2.385 58.185 55.803 -0.005 0.000 0.877 863 Q CB -0.118 28.618 28.738 -0.004 0.000 0.920 863 Q HN 0.439 nan 8.270 nan 0.000 0.416 864 D N -1.263 119.137 120.400 0.000 0.000 2.472 864 D HA -0.253 4.387 4.640 -0.000 0.000 0.194 864 D C 1.572 177.872 176.300 0.001 0.000 1.023 864 D CA 2.793 56.795 54.000 0.002 0.000 0.869 864 D CB -0.244 40.559 40.800 0.005 0.000 0.997 864 D HN 0.288 nan 8.370 nan 0.000 0.463 865 V N 1.151 121.065 119.914 -0.001 0.000 2.591 865 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 865 V C 2.688 178.776 176.094 -0.009 0.000 1.053 865 V CA 1.523 63.821 62.300 -0.004 0.000 1.068 865 V CB -0.603 31.217 31.823 -0.006 0.000 0.689 865 V HN 0.424 nan 8.190 nan 0.000 0.462 866 A N 0.176 122.989 122.820 -0.011 0.000 1.908 866 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 866 A C 2.130 179.709 177.584 -0.009 0.000 1.181 866 A CA 2.071 54.099 52.037 -0.015 0.000 0.627 866 A CB -0.439 18.551 19.000 -0.017 0.000 0.818 866 A HN 0.651 nan 8.150 nan 0.000 0.445 867 E N -0.702 119.494 120.200 -0.005 0.000 2.150 867 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 867 E C 2.046 178.646 176.600 0.000 0.000 0.985 867 E CA 0.908 57.307 56.400 -0.002 0.000 0.814 867 E CB -0.149 29.550 29.700 -0.001 0.000 0.752 867 E HN 0.777 nan 8.360 nan 0.000 0.466 868 E N 1.125 121.325 120.200 0.000 0.000 2.028 868 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 868 E C 2.235 178.837 176.600 0.004 0.000 0.988 868 E CA 1.092 57.494 56.400 0.003 0.000 0.799 868 E CB 0.143 29.845 29.700 0.004 0.000 0.755 868 E HN 0.073 nan 8.360 nan 0.000 0.447 869 V N 1.302 121.216 119.914 0.000 0.000 2.255 869 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 869 V C 2.642 178.739 176.094 0.006 0.000 1.051 869 V CA 2.208 64.510 62.300 0.002 0.000 1.018 869 V CB -0.619 31.201 31.823 -0.005 0.000 0.641 869 V HN 0.252 nan 8.190 nan 0.000 0.445 870 R N -0.344 120.157 120.500 0.002 0.000 2.103 870 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 870 R C 2.324 178.628 176.300 0.007 0.000 1.142 870 R CA 1.649 57.751 56.100 0.003 0.000 0.960 870 R CB -0.578 29.722 30.300 -0.000 0.000 0.858 870 R HN 0.594 nan 8.270 nan 0.000 0.439 871 A N 0.273 123.098 122.820 0.008 0.000 1.824 871 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 871 A C 2.168 179.762 177.584 0.016 0.000 1.209 871 A CA 1.511 53.554 52.037 0.011 0.000 0.614 871 A CB -1.287 17.719 19.000 0.009 0.000 0.852 871 A HN 0.223 nan 8.150 nan 0.000 0.447 872 V N 0.376 120.301 119.914 0.018 0.000 2.277 872 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 872 V C 2.239 178.353 176.094 0.033 0.000 1.074 872 V CA 2.635 64.950 62.300 0.025 0.000 1.058 872 V CB -0.584 31.255 31.823 0.027 0.000 0.656 872 V HN 0.582 nan 8.190 nan 0.000 0.449 873 L N 0.750 121.992 121.223 0.031 0.000 2.129 873 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 873 L C 1.741 178.632 176.870 0.035 0.000 1.087 873 L CA 2.189 57.050 54.840 0.035 0.000 0.757 873 L CB -1.321 40.749 42.059 0.019 0.000 0.896 873 L HN 0.681 nan 8.230 nan 0.000 0.434 874 E N 0.859 121.074 120.200 0.026 0.000 2.188 874 E HA -0.024 4.326 4.350 -0.000 0.000 0.243 874 E C -0.530 176.088 176.600 0.031 0.000 1.269 874 E CA 0.174 56.588 56.400 0.023 0.000 0.979 874 E CB -0.650 29.061 29.700 0.017 0.000 1.076 874 E HN 0.402 nan 8.360 nan 0.000 0.452 875 L N 3.336 124.582 121.223 0.039 0.000 3.762 875 L HA 0.313 4.653 4.340 -0.000 0.000 0.223 875 L C -0.807 176.102 176.870 0.065 0.000 1.010 875 L CA -0.154 54.715 54.840 0.047 0.000 1.379 875 L CB 0.101 42.191 42.059 0.051 0.000 1.804 875 L HN 0.547 nan 8.230 nan 0.000 0.720 876 G N 0.000 108.830 108.800 0.050 0.000 5.446 876 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 876 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 876 G CA 0.000 45.135 45.100 0.058 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925