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_I 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 0.000 176.269 176.300 -0.051 0.000 1.140 777 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 777 M CB 0.000 32.461 32.600 -0.231 0.000 1.302 778 N N 1.203 119.880 118.700 -0.038 0.000 2.627 778 N HA 0.072 4.812 4.740 -0.000 0.000 0.196 778 N C -0.264 175.234 175.510 -0.019 0.000 1.268 778 N CA 0.229 53.296 53.050 0.029 0.000 0.904 778 N CB -0.171 38.316 38.487 -0.001 0.000 1.016 778 N HN 0.208 nan 8.380 nan 0.000 0.448 779 L N 1.355 122.542 121.223 -0.059 0.000 2.623 779 L HA 0.305 4.645 4.340 -0.000 0.000 0.281 779 L C 0.531 177.338 176.870 -0.104 0.000 1.150 779 L CA 0.655 55.434 54.840 -0.101 0.000 0.965 779 L CB -1.300 40.704 42.059 -0.091 0.000 1.303 779 L HN 0.384 nan 8.230 nan 0.000 0.467 780 G N 4.821 113.483 108.800 -0.230 0.000 2.634 780 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.568 780 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.568 780 G C -1.096 173.287 174.900 -0.861 0.000 1.495 780 G CA -0.596 44.257 45.100 -0.412 0.000 0.903 780 G HN 0.709 nan 8.290 nan 0.000 0.646 781 D N 1.316 121.304 120.400 -0.687 0.000 2.277 781 D HA 0.605 5.245 4.640 -0.000 0.000 0.250 781 D C 1.497 177.375 176.300 -0.703 0.000 1.032 781 D CA 0.062 53.669 54.000 -0.656 0.000 0.947 781 D CB 1.769 42.395 40.800 -0.291 0.000 1.159 781 D HN 0.994 nan 8.370 nan 0.000 0.460 782 A N 1.611 124.217 122.820 -0.358 0.000 2.009 782 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 782 A C 1.875 179.474 177.584 0.026 0.000 1.175 782 A CA 2.248 54.339 52.037 0.089 0.000 0.651 782 A CB -0.754 18.352 19.000 0.176 0.000 0.815 782 A HN 0.751 nan 8.150 nan 0.000 0.459 783 E N -0.676 119.490 120.200 -0.056 0.000 1.987 783 E HA -0.070 4.280 4.350 -0.000 0.000 0.200 783 E C 2.137 178.715 176.600 -0.036 0.000 0.990 783 E CA 1.802 58.183 56.400 -0.032 0.000 0.859 783 E CB -0.688 28.986 29.700 -0.044 0.000 0.805 783 E HN 0.484 nan 8.360 nan 0.000 0.499 784 T N -0.851 113.663 114.554 -0.068 0.000 2.469 784 T HA 0.023 4.373 4.350 -0.000 0.000 0.254 784 T C 0.873 175.554 174.700 -0.033 0.000 1.214 784 T CA 1.498 63.566 62.100 -0.052 0.000 1.202 784 T CB -0.815 68.010 68.868 -0.073 0.000 0.864 784 T HN 0.495 nan 8.240 nan 0.000 0.408 785 G N -0.867 107.881 108.800 -0.087 0.000 2.325 785 G HA2 0.461 4.421 3.960 -0.000 0.000 0.297 785 G HA3 0.461 4.421 3.960 -0.000 0.000 0.297 785 G C -1.431 173.415 174.900 -0.089 0.000 1.448 785 G CA -1.080 44.027 45.100 0.012 0.000 0.838 785 G HN 0.165 nan 8.290 nan 0.000 0.579 786 F N -0.933 119.012 119.950 -0.008 0.000 2.362 786 F HA 0.886 5.413 4.527 -0.000 0.000 0.340 786 F C 0.741 176.533 175.800 -0.012 0.000 1.088 786 F CA -0.967 57.023 58.000 -0.016 0.000 1.096 786 F CB 1.270 40.256 39.000 -0.022 0.000 1.486 786 F HN 0.273 nan 8.300 nan 0.000 0.500 787 L N 0.808 122.153 121.223 0.204 0.000 2.753 787 L HA 0.231 4.571 4.340 -0.000 0.000 0.259 787 L C -0.777 176.126 176.870 0.056 0.000 0.958 787 L CA -0.692 54.205 54.840 0.096 0.000 0.955 787 L CB 1.790 43.883 42.059 0.056 0.000 1.317 787 L HN 0.699 nan 8.230 nan 0.000 0.436 788 T N -2.063 112.517 114.554 0.042 0.000 2.868 788 T HA 0.150 4.500 4.350 -0.000 0.000 0.292 788 T C 0.895 175.584 174.700 -0.018 0.000 1.028 788 T CA -0.465 61.639 62.100 0.007 0.000 1.059 788 T CB 1.629 70.502 68.868 0.009 0.000 0.991 788 T HN 0.602 nan 8.240 nan 0.000 0.531 789 Q N 0.339 120.112 119.800 -0.045 0.000 2.197 789 Q HA -0.157 4.183 4.340 -0.000 0.000 0.207 789 Q C 2.460 178.518 176.000 0.096 0.000 0.984 789 Q CA 1.585 57.369 55.803 -0.031 0.000 0.869 789 Q CB -0.322 28.438 28.738 0.036 0.000 0.906 789 Q HN 0.831 nan 8.270 nan 0.000 0.426 790 S N 0.199 115.936 115.700 0.062 0.000 2.399 790 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 790 S C 1.396 176.036 174.600 0.067 0.000 1.022 790 S CA 1.336 59.575 58.200 0.065 0.000 0.983 790 S CB -0.115 63.108 63.200 0.038 0.000 0.803 790 S HN 0.424 nan 8.310 nan 0.000 0.480 791 N N 0.027 118.761 118.700 0.056 0.000 2.250 791 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 791 N C 1.477 177.037 175.510 0.082 0.000 1.017 791 N CA 0.855 53.940 53.050 0.058 0.000 0.866 791 N CB -0.109 38.408 38.487 0.051 0.000 0.985 791 N HN 0.216 nan 8.380 nan 0.000 0.429 792 L N 1.211 122.493 121.223 0.099 0.000 2.027 792 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 792 L C 2.061 179.088 176.870 0.262 0.000 1.074 792 L CA 1.178 56.128 54.840 0.183 0.000 0.745 792 L CB -0.670 41.451 42.059 0.103 0.000 0.898 792 L HN 0.264 nan 8.230 nan 0.000 0.433 793 L N -1.052 120.325 121.223 0.256 0.000 2.046 793 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 793 L C 2.521 179.438 176.870 0.078 0.000 1.077 793 L CA 1.570 56.499 54.840 0.148 0.000 0.747 793 L CB -1.153 40.975 42.059 0.116 0.000 0.896 793 L HN 0.308 nan 8.230 nan 0.000 0.432 794 S N -0.664 115.081 115.700 0.074 0.000 2.402 794 S HA -0.161 4.309 4.470 -0.000 0.000 0.233 794 S C 2.019 176.646 174.600 0.044 0.000 1.030 794 S CA 1.240 59.469 58.200 0.048 0.000 1.003 794 S CB -0.157 63.071 63.200 0.045 0.000 0.813 794 S HN 0.243 nan 8.310 nan 0.000 0.477 795 V N 1.586 121.537 119.914 0.062 0.000 2.249 795 V HA -0.064 4.056 4.120 -0.000 0.000 0.239 795 V C 2.648 178.762 176.094 0.035 0.000 1.038 795 V CA 1.410 63.741 62.300 0.052 0.000 1.005 795 V CB -1.373 30.491 31.823 0.069 0.000 0.646 795 V HN 0.504 nan 8.190 nan 0.000 0.455 796 A N 0.687 123.529 122.820 0.037 0.000 1.985 796 A HA -0.265 4.055 4.320 -0.000 0.000 0.223 796 A C 2.255 179.816 177.584 -0.038 0.000 1.189 796 A CA 2.470 54.490 52.037 -0.028 0.000 0.658 796 A CB -1.310 17.636 19.000 -0.091 0.000 0.820 796 A HN 0.633 nan 8.150 nan 0.000 0.464 797 G N -1.960 106.828 108.800 -0.020 0.000 2.572 797 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.216 797 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.216 797 G C 1.536 176.436 174.900 -0.000 0.000 1.133 797 G CA 0.798 45.887 45.100 -0.018 0.000 0.791 797 G HN 0.506 nan 8.290 nan 0.000 0.538 798 R N -0.661 119.845 120.500 0.010 0.000 2.297 798 R HA 0.335 4.675 4.340 -0.000 0.000 0.197 798 R C 0.485 176.799 176.300 0.023 0.000 0.943 798 R CA -0.113 55.997 56.100 0.016 0.000 1.038 798 R CB -0.133 30.178 30.300 0.018 0.000 0.957 798 R HN 0.205 nan 8.270 nan 0.000 0.484 799 L N -0.368 120.871 121.223 0.027 0.000 2.334 799 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 799 L C 0.982 177.893 176.870 0.069 0.000 1.075 799 L CA -0.540 54.331 54.840 0.052 0.000 0.804 799 L CB 1.716 43.815 42.059 0.066 0.000 1.174 799 L HN 0.217 nan 8.230 nan 0.000 0.438 800 G N 2.134 110.987 108.800 0.089 0.000 3.434 800 G HA2 0.268 4.228 3.960 -0.000 0.000 0.192 800 G HA3 0.268 4.228 3.960 -0.000 0.000 0.192 800 G C 0.666 175.663 174.900 0.162 0.000 1.704 800 G CA -0.389 44.770 45.100 0.098 0.000 0.936 800 G HN 0.506 nan 8.290 nan 0.000 0.623 801 L N 1.336 122.631 121.223 0.119 0.000 2.567 801 L HA 0.150 4.490 4.340 -0.000 0.000 0.225 801 L C 1.362 178.257 176.870 0.041 0.000 1.119 801 L CA 0.347 55.254 54.840 0.111 0.000 0.871 801 L CB -0.019 42.070 42.059 0.050 0.000 1.036 801 L HN 0.483 nan 8.230 nan 0.000 0.459 802 D N -1.228 119.210 120.400 0.064 0.000 2.324 802 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 802 D C 1.709 178.055 176.300 0.076 0.000 1.095 802 D CA -0.307 53.711 54.000 0.029 0.000 0.871 802 D CB -0.358 40.463 40.800 0.035 0.000 0.906 802 D HN 0.445 nan 8.370 nan 0.000 0.522 803 W N 2.397 123.704 121.300 0.011 0.000 2.317 803 W HA -0.057 4.603 4.660 -0.000 0.000 0.318 803 W C -1.308 175.221 176.519 0.017 0.000 1.227 803 W CA 1.379 58.726 57.345 0.003 0.000 1.269 803 W CB -2.031 27.426 29.460 -0.005 0.000 1.155 803 W HN 0.019 nan 8.180 nan 0.000 0.484 804 P HA -0.175 nan 4.420 nan 0.000 0.220 804 P C 1.758 179.002 177.300 -0.092 0.000 1.144 804 P CA 3.229 66.044 63.100 -0.476 0.000 0.800 804 P CB -0.473 30.872 31.700 -0.592 0.000 0.772 805 A N -0.493 122.309 122.820 -0.030 0.000 1.825 805 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 805 A C 2.264 179.938 177.584 0.150 0.000 1.206 805 A CA 1.921 54.001 52.037 0.072 0.000 0.609 805 A CB -1.650 17.401 19.000 0.085 0.000 0.851 805 A HN -0.009 nan 8.150 nan 0.000 0.445 806 V N 0.392 120.380 119.914 0.124 0.000 2.277 806 V HA -0.353 3.767 4.120 -0.000 0.000 0.253 806 V C 2.992 179.124 176.094 0.063 0.000 1.067 806 V CA 2.372 64.723 62.300 0.084 0.000 1.047 806 V CB -1.679 30.180 31.823 0.061 0.000 0.649 806 V HN 0.660 nan 8.190 nan 0.000 0.447 807 A N 0.137 123.034 122.820 0.128 0.000 1.841 807 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 807 A C 2.213 179.833 177.584 0.060 0.000 1.199 807 A CA 2.150 54.255 52.037 0.113 0.000 0.621 807 A CB -0.745 18.420 19.000 0.275 0.000 0.835 807 A HN 0.491 nan 8.150 nan 0.000 0.445 808 L N -1.513 119.744 121.223 0.058 0.000 2.081 808 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 808 L C 2.527 179.366 176.870 -0.052 0.000 1.080 808 L CA 1.927 56.770 54.840 0.004 0.000 0.754 808 L CB -0.797 41.228 42.059 -0.056 0.000 0.893 808 L HN 0.539 nan 8.230 nan 0.000 0.433 809 H N -0.730 118.333 119.070 -0.013 0.000 2.495 809 H HA -0.000 4.556 4.556 -0.000 0.000 0.287 809 H C 1.815 177.121 175.328 -0.036 0.000 1.033 809 H CA 0.627 56.661 56.048 -0.024 0.000 1.307 809 H CB 0.213 29.954 29.762 -0.036 0.000 1.401 809 H HN 0.220 nan 8.280 nan 0.000 0.555 810 L N -0.634 120.602 121.223 0.022 0.000 2.629 810 L HA 0.163 4.503 4.340 -0.000 0.000 0.230 810 L C 1.348 178.269 176.870 0.085 0.000 1.151 810 L CA 0.484 55.284 54.840 -0.067 0.000 0.924 810 L CB 0.236 41.980 42.059 -0.525 0.000 1.137 810 L HN 0.540 nan 8.230 nan 0.000 0.457 811 G N -0.160 108.692 108.800 0.086 0.000 2.179 811 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 811 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 811 G C 0.380 175.358 174.900 0.130 0.000 0.977 811 G CA 0.129 45.297 45.100 0.115 0.000 0.641 811 G HN 0.120 nan 8.290 nan 0.000 0.533 812 V N 1.904 121.892 119.914 0.124 0.000 2.493 812 V HA 0.389 4.509 4.120 -0.000 0.000 0.292 812 V C 1.500 177.675 176.094 0.136 0.000 1.016 812 V CA 0.623 63.015 62.300 0.152 0.000 1.097 812 V CB 0.995 32.908 31.823 0.151 0.000 0.947 812 V HN 0.838 nan 8.190 nan 0.000 0.479 813 S N 3.842 119.622 115.700 0.134 0.000 2.559 813 S HA -0.037 4.433 4.470 -0.000 0.000 0.282 813 S C 0.711 175.396 174.600 0.142 0.000 1.336 813 S CA 0.032 58.306 58.200 0.124 0.000 1.037 813 S CB 0.158 63.419 63.200 0.102 0.000 0.853 813 S HN 0.694 nan 8.310 nan 0.000 0.523 814 Y N 3.524 123.840 120.300 0.027 0.000 2.457 814 Y HA 0.184 4.734 4.550 -0.000 0.000 0.292 814 Y C 2.350 178.267 175.900 0.028 0.000 1.125 814 Y CA 1.039 59.146 58.100 0.012 0.000 1.254 814 Y CB -0.077 38.374 38.460 -0.016 0.000 1.012 814 Y HN 0.623 nan 8.280 nan 0.000 0.555 815 R N 0.690 121.165 120.500 -0.041 0.000 2.236 815 R HA -0.070 4.270 4.340 -0.000 0.000 0.208 815 R C 1.658 177.910 176.300 -0.081 0.000 1.036 815 R CA 0.838 56.882 56.100 -0.094 0.000 1.001 815 R CB -0.119 30.179 30.300 -0.002 0.000 0.896 815 R HN 0.388 nan 8.270 nan 0.000 0.464 816 E N -0.139 120.049 120.200 -0.020 0.000 2.086 816 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 816 E C 1.941 178.567 176.600 0.044 0.000 0.975 816 E CA 0.772 57.198 56.400 0.043 0.000 0.813 816 E CB 0.093 29.859 29.700 0.110 0.000 0.768 816 E HN 0.038 nan 8.360 nan 0.000 0.457 817 V N 1.246 121.157 119.914 -0.004 0.000 2.407 817 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 817 V C 2.554 178.598 176.094 -0.083 0.000 1.055 817 V CA 1.926 64.252 62.300 0.042 0.000 1.049 817 V CB -0.465 31.311 31.823 -0.078 0.000 0.662 817 V HN 0.210 nan 8.190 nan 0.000 0.455 818 Q N 0.133 119.728 119.800 -0.343 0.000 2.020 818 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 818 Q C 2.494 178.461 176.000 -0.055 0.000 0.982 818 Q CA 1.981 57.604 55.803 -0.300 0.000 0.838 818 Q CB -0.294 28.204 28.738 -0.399 0.000 0.899 818 Q HN 0.511 nan 8.270 nan 0.000 0.423 819 R N 0.074 120.560 120.500 -0.024 0.000 2.070 819 R HA -0.146 4.194 4.340 -0.000 0.000 0.233 819 R C 2.225 178.577 176.300 0.086 0.000 1.137 819 R CA 1.738 57.865 56.100 0.044 0.000 0.945 819 R CB -0.533 29.786 30.300 0.031 0.000 0.845 819 R HN 0.385 nan 8.270 nan 0.000 0.430 820 I N 0.668 121.288 120.570 0.083 0.000 2.091 820 I HA -0.362 3.808 4.170 -0.000 0.000 0.239 820 I C 2.956 179.208 176.117 0.226 0.000 1.061 820 I CA 1.544 62.889 61.300 0.076 0.000 1.317 820 I CB -0.501 37.534 38.000 0.059 0.000 1.031 820 I HN 0.316 nan 8.210 nan 0.000 0.401 821 R N 0.122 120.833 120.500 0.352 0.000 2.122 821 R HA -0.310 4.030 4.340 -0.000 0.000 0.236 821 R C 2.508 178.957 176.300 0.249 0.000 1.129 821 R CA 2.638 58.995 56.100 0.428 0.000 0.925 821 R CB -0.693 29.790 30.300 0.305 0.000 0.850 821 R HN 0.440 nan 8.270 nan 0.000 0.431 822 H N 0.316 119.443 119.070 0.094 0.000 2.352 822 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 822 H C 1.619 176.941 175.328 -0.011 0.000 1.097 822 H CA 1.806 57.875 56.048 0.034 0.000 1.311 822 H CB -0.133 29.625 29.762 -0.006 0.000 1.377 822 H HN 0.206 nan 8.280 nan 0.000 0.504 823 E N -0.989 119.113 120.200 -0.164 0.000 2.533 823 E HA -0.084 4.266 4.350 -0.000 0.000 0.201 823 E C -0.476 175.692 176.600 -0.720 0.000 1.097 823 E CA 0.403 56.547 56.400 -0.427 0.000 0.887 823 E CB -0.006 29.509 29.700 -0.309 0.000 0.855 823 E HN 0.596 nan 8.360 nan 0.000 0.540 824 F N -0.936 118.904 119.950 -0.183 0.000 2.939 824 F HA 0.115 4.642 4.527 -0.000 0.000 0.327 824 F C 1.413 177.160 175.800 -0.088 0.000 1.276 824 F CA -0.548 57.373 58.000 -0.133 0.000 0.973 824 F CB -0.009 38.910 39.000 -0.134 0.000 1.460 824 F HN -0.105 nan 8.300 nan 0.000 0.499 825 R N 0.372 120.891 120.500 0.031 0.000 2.140 825 R HA -0.241 4.099 4.340 -0.000 0.000 0.250 825 R C 1.055 177.394 176.300 0.063 0.000 1.150 825 R CA 2.495 58.630 56.100 0.059 0.000 0.966 825 R CB -1.015 29.294 30.300 0.014 0.000 0.869 825 R HN 0.302 nan 8.270 nan 0.000 0.445 826 D N 0.168 120.587 120.400 0.032 0.000 2.312 826 D HA -0.102 4.538 4.640 -0.000 0.000 0.211 826 D C 0.041 176.368 176.300 0.045 0.000 0.964 826 D CA 0.687 54.706 54.000 0.033 0.000 0.877 826 D CB -0.236 40.571 40.800 0.011 0.000 0.924 826 D HN 0.227 nan 8.370 nan 0.000 0.515 827 D N 0.020 120.460 120.400 0.066 0.000 2.458 827 D HA 0.077 4.717 4.640 -0.000 0.000 0.258 827 D C 1.049 177.356 176.300 0.011 0.000 1.134 827 D CA -0.661 53.364 54.000 0.042 0.000 0.915 827 D CB 0.809 41.640 40.800 0.052 0.000 1.028 827 D HN -0.091 nan 8.370 nan 0.000 0.508 828 L N 3.318 124.555 121.223 0.023 0.000 2.021 828 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 828 L C 1.384 178.194 176.870 -0.100 0.000 1.074 828 L CA 1.992 56.845 54.840 0.021 0.000 0.760 828 L CB -0.250 41.851 42.059 0.070 0.000 0.889 828 L HN 0.338 nan 8.230 nan 0.000 0.433 829 D N -0.847 119.493 120.400 -0.100 0.000 2.263 829 D HA -0.196 4.444 4.640 -0.000 0.000 0.208 829 D C 1.957 178.096 176.300 -0.269 0.000 0.971 829 D CA 1.090 54.994 54.000 -0.160 0.000 0.867 829 D CB 0.247 40.980 40.800 -0.111 0.000 0.929 829 D HN 0.488 nan 8.370 nan 0.000 0.492 830 E N 0.603 120.628 120.200 -0.292 0.000 2.216 830 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 830 E C 1.908 178.077 176.600 -0.719 0.000 0.988 830 E CA 0.654 56.770 56.400 -0.472 0.000 0.834 830 E CB 0.149 29.605 29.700 -0.406 0.000 0.772 830 E HN 0.284 nan 8.360 nan 0.000 0.479 831 Q N -0.108 119.315 119.800 -0.628 0.000 1.994 831 Q HA -0.052 4.288 4.340 -0.000 0.000 0.198 831 Q C 2.216 177.624 176.000 -0.987 0.000 0.976 831 Q CA 1.629 56.927 55.803 -0.842 0.000 0.828 831 Q CB -0.174 27.988 28.738 -0.962 0.000 0.894 831 Q HN 0.338 nan 8.270 nan 0.000 0.432 832 I N 0.543 120.565 120.570 -0.913 0.000 2.399 832 I HA -0.330 3.840 4.170 -0.000 0.000 0.254 832 I C 2.364 178.194 176.117 -0.478 0.000 1.146 832 I CA 1.260 62.138 61.300 -0.705 0.000 1.412 832 I CB -0.264 37.520 38.000 -0.359 0.000 1.076 832 I HN 0.184 nan 8.210 nan 0.000 0.432 833 R N -0.785 119.421 120.500 -0.489 0.000 2.066 833 R HA -0.100 4.240 4.340 -0.000 0.000 0.224 833 R C 2.500 178.525 176.300 -0.458 0.000 1.122 833 R CA 0.736 56.511 56.100 -0.543 0.000 0.974 833 R CB -0.494 29.428 30.300 -0.630 0.000 0.871 833 R HN 0.378 nan 8.270 nan 0.000 0.435 834 H N 1.184 119.928 119.070 -0.545 0.000 2.387 834 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 834 H C 1.879 177.108 175.328 -0.166 0.000 1.099 834 H CA 1.668 57.495 56.048 -0.369 0.000 1.315 834 H CB 0.051 29.500 29.762 -0.521 0.000 1.380 834 H HN 0.077 nan 8.280 nan 0.000 0.513 835 M N 0.171 119.782 119.600 0.019 0.000 2.077 835 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 835 M C 2.214 178.605 176.300 0.152 0.000 1.070 835 M CA 1.207 56.564 55.300 0.095 0.000 1.125 835 M CB -0.844 31.692 32.600 -0.106 0.000 1.339 835 M HN 0.352 nan 8.290 nan 0.000 0.409 836 L N 0.403 121.680 121.223 0.089 0.000 2.141 836 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 836 L C 1.939 179.120 176.870 0.518 0.000 1.094 836 L CA 1.672 56.667 54.840 0.257 0.000 0.763 836 L CB -0.823 41.357 42.059 0.202 0.000 0.908 836 L HN 0.192 nan 8.230 nan 0.000 0.437 837 F N -1.543 118.441 119.950 0.057 0.000 2.270 837 F HA 0.026 4.553 4.527 -0.000 0.000 0.295 837 F C 2.661 178.471 175.800 0.018 0.000 1.087 837 F CA 0.783 58.801 58.000 0.030 0.000 1.365 837 F CB -1.184 37.784 39.000 -0.054 0.000 1.056 837 F HN -0.064 nan 8.300 nan 0.000 0.506 838 S N -0.765 115.042 115.700 0.178 0.000 2.383 838 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 838 S C 1.785 176.482 174.600 0.161 0.000 1.030 838 S CA 1.516 59.767 58.200 0.084 0.000 1.002 838 S CB -0.624 62.616 63.200 0.066 0.000 0.829 838 S HN 0.637 nan 8.310 nan 0.000 0.467 839 W N 1.916 123.253 121.300 0.062 0.000 2.453 839 W HA 0.140 4.800 4.660 0.000 0.000 0.289 839 W C 2.245 178.778 176.519 0.023 0.000 1.215 839 W CA 0.715 58.093 57.345 0.055 0.000 1.297 839 W CB -0.543 28.964 29.460 0.078 0.000 1.113 839 W HN 0.198 nan 8.180 nan 0.000 0.551 840 A N 0.366 123.249 122.820 0.105 0.000 2.019 840 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 840 A C 1.803 179.188 177.584 -0.331 0.000 1.164 840 A CA 1.945 53.844 52.037 -0.230 0.000 0.644 840 A CB -0.625 18.350 19.000 -0.042 0.000 0.805 840 A HN 0.521 nan 8.150 nan 0.000 0.449 841 E N -0.584 119.493 120.200 -0.206 0.000 2.033 841 E HA -0.110 4.240 4.350 -0.000 0.000 0.189 841 E C 2.215 178.692 176.600 -0.205 0.000 0.979 841 E CA 0.646 56.944 56.400 -0.170 0.000 0.802 841 E CB -0.146 29.501 29.700 -0.087 0.000 0.763 841 E HN 0.527 nan 8.360 nan 0.000 0.449 842 R N 0.610 120.983 120.500 -0.212 0.000 2.185 842 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 842 R C 1.262 177.400 176.300 -0.271 0.000 1.159 842 R CA 0.941 56.923 56.100 -0.198 0.000 0.988 842 R CB -0.114 30.085 30.300 -0.168 0.000 0.871 842 R HN 0.006 nan 8.270 nan 0.000 0.458 843 Q N -0.237 119.306 119.800 -0.427 0.000 2.297 843 Q HA 0.248 4.588 4.340 -0.000 0.000 0.265 843 Q C 0.775 176.610 176.000 -0.276 0.000 0.904 843 Q CA 0.098 55.654 55.803 -0.411 0.000 0.969 843 Q CB 0.270 28.604 28.738 -0.674 0.000 1.115 843 Q HN 0.296 nan 8.270 nan 0.000 0.433 844 A N -0.321 122.379 122.820 -0.200 0.000 1.941 844 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 844 A C 1.641 179.148 177.584 -0.130 0.000 1.407 844 A CA 2.210 54.162 52.037 -0.142 0.000 0.766 844 A CB -1.318 17.621 19.000 -0.101 0.000 0.838 844 A HN 0.548 nan 8.150 nan 0.000 0.482 845 G N -2.876 105.859 108.800 -0.108 0.000 2.586 845 G HA2 0.344 4.304 3.960 -0.000 0.000 0.199 845 G HA3 0.344 4.304 3.960 -0.000 0.000 0.199 845 G C -0.301 174.529 174.900 -0.118 0.000 1.614 845 G CA 0.703 45.745 45.100 -0.097 0.000 0.921 845 G HN 0.777 nan 8.290 nan 0.000 0.428 846 Q N -0.251 119.490 119.800 -0.100 0.000 3.232 846 Q HA -0.130 4.210 4.340 -0.000 0.000 0.025 846 Q C -1.655 174.288 176.000 -0.095 0.000 1.708 846 Q CA 0.729 56.475 55.803 -0.096 0.000 0.241 846 Q CB -1.236 27.431 28.738 -0.119 0.000 0.584 846 Q HN 0.484 nan 8.270 nan 0.000 0.322 847 P HA -0.089 nan 4.420 nan 0.000 0.224 847 P C 0.701 177.963 177.300 -0.063 0.000 1.268 847 P CA 1.154 64.217 63.100 -0.062 0.000 0.686 847 P CB -0.039 31.639 31.700 -0.037 0.000 0.830 848 G N -0.809 107.971 108.800 -0.034 0.000 3.325 848 G HA2 0.189 4.149 3.960 -0.000 0.000 0.242 848 G HA3 0.189 4.149 3.960 -0.000 0.000 0.242 848 G C 1.281 176.190 174.900 0.014 0.000 1.120 848 G CA 0.409 45.499 45.100 -0.017 0.000 1.778 848 G HN 0.569 nan 8.290 nan 0.000 0.610 849 A N -0.408 122.408 122.820 -0.007 0.000 2.178 849 A HA 0.055 4.375 4.320 -0.000 0.000 0.218 849 A C 2.306 179.973 177.584 0.138 0.000 1.157 849 A CA 1.198 53.256 52.037 0.035 0.000 0.689 849 A CB 0.056 18.989 19.000 -0.111 0.000 0.787 849 A HN 0.370 nan 8.150 nan 0.000 0.465 850 V N -0.814 119.141 119.914 0.069 0.000 2.649 850 V HA -0.054 4.066 4.120 -0.000 0.000 0.248 850 V C 2.692 178.841 176.094 0.093 0.000 1.054 850 V CA 1.500 63.856 62.300 0.093 0.000 1.073 850 V CB -0.761 31.077 31.823 0.025 0.000 0.699 850 V HN 0.584 nan 8.190 nan 0.000 0.463 851 G N -0.188 108.651 108.800 0.065 0.000 2.422 851 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 851 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 851 G C 1.543 176.487 174.900 0.073 0.000 1.140 851 G CA 0.600 45.732 45.100 0.053 0.000 0.775 851 G HN 0.445 nan 8.290 nan 0.000 0.545 852 L N -0.495 120.805 121.223 0.128 0.000 2.056 852 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 852 L C 2.695 179.621 176.870 0.093 0.000 1.078 852 L CA 0.537 55.470 54.840 0.154 0.000 0.749 852 L CB -0.416 41.824 42.059 0.302 0.000 0.901 852 L HN 0.233 nan 8.230 nan 0.000 0.433 853 L N -0.428 120.873 121.223 0.129 0.000 2.017 853 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 853 L C 2.383 179.242 176.870 -0.017 0.000 1.073 853 L CA 1.558 56.395 54.840 -0.006 0.000 0.745 853 L CB -0.271 41.845 42.059 0.096 0.000 0.894 853 L HN -0.085 nan 8.230 nan 0.000 0.432 854 V N -0.573 119.352 119.914 0.019 0.000 2.343 854 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 854 V C 2.516 178.597 176.094 -0.021 0.000 1.051 854 V CA 2.090 64.391 62.300 0.002 0.000 1.036 854 V CB -0.721 31.110 31.823 0.014 0.000 0.654 854 V HN 0.612 nan 8.190 nan 0.000 0.451 855 Q N -0.469 119.323 119.800 -0.015 0.000 2.119 855 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 855 Q C 2.260 178.208 176.000 -0.086 0.000 0.972 855 Q CA 1.536 57.319 55.803 -0.034 0.000 0.847 855 Q CB -0.159 28.576 28.738 -0.005 0.000 0.903 855 Q HN 0.656 nan 8.270 nan 0.000 0.433 856 A N 1.055 123.825 122.820 -0.083 0.000 1.835 856 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 856 A C 2.002 179.486 177.584 -0.168 0.000 1.199 856 A CA 1.225 53.182 52.037 -0.133 0.000 0.615 856 A CB -1.022 17.915 19.000 -0.105 0.000 0.838 856 A HN 0.444 nan 8.150 nan 0.000 0.444 857 L N -0.719 120.442 121.223 -0.104 0.000 2.270 857 L HA -0.276 4.064 4.340 -0.000 0.000 0.217 857 L C 2.545 179.361 176.870 -0.091 0.000 1.107 857 L CA 1.920 56.714 54.840 -0.077 0.000 0.772 857 L CB -0.503 41.530 42.059 -0.044 0.000 0.902 857 L HN 0.617 nan 8.230 nan 0.000 0.439 858 E N -0.074 120.060 120.200 -0.109 0.000 2.122 858 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 858 E C 1.817 178.329 176.600 -0.146 0.000 0.977 858 E CA 0.597 56.937 56.400 -0.100 0.000 0.820 858 E CB 0.232 29.887 29.700 -0.075 0.000 0.770 858 E HN 0.579 nan 8.360 nan 0.000 0.462 859 Q N -0.684 118.954 119.800 -0.270 0.000 2.320 859 Q HA 0.189 4.529 4.340 -0.000 0.000 0.201 859 Q C 0.766 176.516 176.000 -0.417 0.000 0.910 859 Q CA 0.140 55.719 55.803 -0.373 0.000 0.946 859 Q CB 0.932 29.329 28.738 -0.568 0.000 1.062 859 Q HN -0.050 nan 8.270 nan 0.000 0.503 860 S N 1.401 116.939 115.700 -0.270 0.000 2.574 860 S HA 0.048 4.518 4.470 -0.000 0.000 0.242 860 S C -0.280 174.289 174.600 -0.051 0.000 0.982 860 S CA -0.278 57.859 58.200 -0.105 0.000 0.977 860 S CB 0.151 63.319 63.200 -0.054 0.000 0.814 860 S HN 0.290 nan 8.310 nan 0.000 0.464 861 D N 2.033 122.395 120.400 -0.063 0.000 2.882 861 D HA -0.131 4.509 4.640 -0.000 0.000 0.229 861 D C -0.268 176.017 176.300 -0.025 0.000 1.167 861 D CA 0.668 54.646 54.000 -0.035 0.000 0.759 861 D CB -0.281 40.509 40.800 -0.017 0.000 1.088 861 D HN 0.337 nan 8.370 nan 0.000 0.425 862 R N 0.399 120.880 120.500 -0.032 0.000 2.983 862 R HA 0.138 4.478 4.340 -0.000 0.000 0.300 862 R C 1.256 177.544 176.300 -0.020 0.000 1.367 862 R CA -0.434 55.655 56.100 -0.018 0.000 1.564 862 R CB 0.743 31.037 30.300 -0.010 0.000 1.314 862 R HN 0.108 nan 8.270 nan 0.000 0.622 863 Q N 1.161 120.950 119.800 -0.020 0.000 2.197 863 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 863 Q C 0.959 176.954 176.000 -0.008 0.000 0.984 863 Q CA 2.100 57.894 55.803 -0.016 0.000 0.869 863 Q CB -0.031 28.699 28.738 -0.013 0.000 0.906 863 Q HN 0.420 nan 8.270 nan 0.000 0.426 864 D N -1.380 119.017 120.400 -0.005 0.000 2.633 864 D HA -0.237 4.403 4.640 -0.000 0.000 0.206 864 D C 1.449 177.750 176.300 0.003 0.000 1.055 864 D CA 2.711 56.711 54.000 0.000 0.000 0.903 864 D CB -0.257 40.544 40.800 0.002 0.000 1.115 864 D HN 0.195 nan 8.370 nan 0.000 0.479 865 V N 0.234 120.150 119.914 0.003 0.000 2.871 865 V HA -0.051 4.069 4.120 -0.000 0.000 0.256 865 V C 2.275 178.373 176.094 0.005 0.000 1.082 865 V CA 1.310 63.614 62.300 0.007 0.000 1.105 865 V CB -0.699 31.130 31.823 0.010 0.000 0.713 865 V HN 0.390 nan 8.190 nan 0.000 0.473 866 A N 0.615 123.433 122.820 -0.002 0.000 1.865 866 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 866 A C 2.193 179.779 177.584 0.004 0.000 1.191 866 A CA 2.038 54.072 52.037 -0.004 0.000 0.623 866 A CB -0.482 18.510 19.000 -0.014 0.000 0.826 866 A HN 0.604 nan 8.150 nan 0.000 0.444 867 E N -0.658 119.544 120.200 0.003 0.000 2.110 867 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 867 E C 2.035 178.642 176.600 0.011 0.000 0.988 867 E CA 1.079 57.482 56.400 0.006 0.000 0.804 867 E CB -0.208 29.495 29.700 0.004 0.000 0.745 867 E HN 0.833 nan 8.360 nan 0.000 0.458 868 E N 1.080 121.287 120.200 0.012 0.000 2.204 868 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 868 E C 1.928 178.540 176.600 0.021 0.000 0.990 868 E CA 0.874 57.284 56.400 0.016 0.000 0.821 868 E CB 0.259 29.969 29.700 0.017 0.000 0.750 868 E HN 0.090 nan 8.360 nan 0.000 0.477 869 V N 0.806 120.733 119.914 0.022 0.000 2.788 869 V HA -0.086 4.034 4.120 -0.000 0.000 0.251 869 V C 2.346 178.456 176.094 0.027 0.000 1.068 869 V CA 1.202 63.520 62.300 0.029 0.000 1.090 869 V CB -0.393 31.449 31.823 0.031 0.000 0.710 869 V HN 0.198 nan 8.190 nan 0.000 0.467 870 R N 0.362 120.874 120.500 0.020 0.000 2.062 870 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 870 R C 2.506 178.818 176.300 0.020 0.000 1.128 870 R CA 1.377 57.488 56.100 0.019 0.000 0.960 870 R CB -0.543 29.765 30.300 0.013 0.000 0.855 870 R HN 0.498 nan 8.270 nan 0.000 0.432 871 A N 0.696 123.527 122.820 0.018 0.000 1.865 871 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 871 A C 2.271 179.868 177.584 0.023 0.000 1.191 871 A CA 1.691 53.739 52.037 0.018 0.000 0.623 871 A CB -0.882 18.128 19.000 0.016 0.000 0.826 871 A HN 0.220 nan 8.150 nan 0.000 0.444 872 V N 0.081 120.011 119.914 0.026 0.000 2.490 872 V HA -0.110 4.010 4.120 -0.000 0.000 0.250 872 V C 1.858 177.975 176.094 0.039 0.000 1.061 872 V CA 1.425 63.744 62.300 0.032 0.000 1.064 872 V CB -0.363 31.482 31.823 0.036 0.000 0.670 872 V HN 0.524 nan 8.190 nan 0.000 0.461 873 L N 0.673 121.919 121.223 0.039 0.000 2.749 873 L HA 0.049 4.389 4.340 -0.000 0.000 0.245 873 L C 0.992 177.886 176.870 0.040 0.000 1.156 873 L CA 0.879 55.746 54.840 0.044 0.000 0.890 873 L CB -0.921 41.159 42.059 0.035 0.000 1.036 873 L HN 0.452 nan 8.230 nan 0.000 0.441 874 E N 0.656 120.877 120.200 0.034 0.000 2.360 874 E HA 0.096 4.446 4.350 -0.000 0.000 0.253 874 E C 0.982 177.600 176.600 0.030 0.000 1.189 874 E CA -0.120 56.297 56.400 0.029 0.000 1.252 874 E CB -0.095 29.617 29.700 0.021 0.000 1.408 874 E HN 0.432 nan 8.360 nan 0.000 0.464 875 L N -1.136 120.111 121.223 0.040 0.000 2.433 875 L HA 0.718 5.058 4.340 -0.000 0.000 0.200 875 L C 0.987 177.878 176.870 0.035 0.000 1.059 875 L CA 0.320 55.182 54.840 0.038 0.000 0.835 875 L CB 0.171 42.263 42.059 0.054 0.000 1.076 875 L HN 0.285 nan 8.230 nan 0.000 0.481 876 G N 0.000 108.827 108.800 0.046 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 45.124 45.100 0.040 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925