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_L 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 0.000 176.174 176.300 -0.210 0.000 1.140 777 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 777 M CB 0.000 32.439 32.600 -0.269 0.000 1.302 778 N N 1.732 120.314 118.700 -0.195 0.000 2.791 778 N HA 0.387 5.127 4.740 -0.000 0.000 0.265 778 N C -1.677 173.754 175.510 -0.131 0.000 1.580 778 N CA -0.259 52.677 53.050 -0.190 0.000 0.809 778 N CB 1.382 39.778 38.487 -0.151 0.000 1.178 778 N HN 0.177 nan 8.380 nan 0.000 0.499 779 L N 1.987 123.147 121.223 -0.104 0.000 2.287 779 L HA 0.642 4.982 4.340 -0.000 0.000 0.287 779 L C 0.474 177.393 176.870 0.081 0.000 1.022 779 L CA 0.573 55.384 54.840 -0.049 0.000 0.814 779 L CB 0.309 42.343 42.059 -0.042 0.000 1.217 779 L HN 0.638 nan 8.230 nan 0.000 0.420 780 G N 4.829 113.677 108.800 0.079 0.000 2.692 780 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 780 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 780 G C -0.678 174.348 174.900 0.209 0.000 1.243 780 G CA -0.228 44.951 45.100 0.131 0.000 0.782 780 G HN 0.841 nan 8.290 nan 0.000 0.625 781 D N 0.175 120.614 120.400 0.065 0.000 2.466 781 D HA 0.559 5.199 4.640 -0.000 0.000 0.262 781 D C 1.471 177.565 176.300 -0.343 0.000 1.177 781 D CA -0.039 53.962 54.000 0.002 0.000 1.035 781 D CB 1.184 41.964 40.800 -0.033 0.000 1.105 781 D HN 1.270 nan 8.370 nan 0.000 0.551 782 A N -1.001 121.587 122.820 -0.387 0.000 2.277 782 A HA -0.131 4.189 4.320 -0.000 0.000 0.208 782 A C 1.500 178.809 177.584 -0.458 0.000 1.202 782 A CA 1.114 52.760 52.037 -0.652 0.000 0.762 782 A CB -0.694 18.142 19.000 -0.272 0.000 0.770 782 A HN 0.674 nan 8.150 nan 0.000 0.487 783 E N -2.156 117.851 120.200 -0.322 0.000 3.275 783 E HA -0.015 4.335 4.350 -0.000 0.000 0.182 783 E C 1.676 178.180 176.600 -0.161 0.000 1.217 783 E CA 0.624 56.904 56.400 -0.201 0.000 1.276 783 E CB -0.283 29.344 29.700 -0.121 0.000 1.980 783 E HN 0.283 nan 8.360 nan 0.000 0.516 784 T N 0.369 114.859 114.554 -0.108 0.000 2.656 784 T HA -0.151 4.199 4.350 -0.000 0.000 0.262 784 T C 0.789 175.458 174.700 -0.051 0.000 1.070 784 T CA 1.750 63.816 62.100 -0.056 0.000 1.160 784 T CB -0.453 68.401 68.868 -0.024 0.000 0.855 784 T HN 0.485 nan 8.240 nan 0.000 0.456 785 G N -1.326 107.428 108.800 -0.077 0.000 2.358 785 G HA2 0.429 4.389 3.960 -0.000 0.000 0.301 785 G HA3 0.429 4.389 3.960 -0.000 0.000 0.301 785 G C -1.773 173.182 174.900 0.092 0.000 1.539 785 G CA -0.990 44.096 45.100 -0.024 0.000 0.893 785 G HN 0.254 nan 8.290 nan 0.000 0.636 786 F N 0.321 120.268 119.950 -0.004 0.000 2.495 786 F HA 0.741 5.268 4.527 -0.000 0.000 0.327 786 F C 0.009 175.803 175.800 -0.010 0.000 1.103 786 F CA -1.028 56.965 58.000 -0.011 0.000 0.949 786 F CB 2.148 41.140 39.000 -0.012 0.000 1.142 786 F HN 0.165 nan 8.300 nan 0.000 0.457 787 L N 3.863 125.163 121.223 0.128 0.000 2.491 787 L HA 0.283 4.623 4.340 -0.000 0.000 0.267 787 L C -0.264 176.547 176.870 -0.097 0.000 0.971 787 L CA -0.584 54.267 54.840 0.018 0.000 0.857 787 L CB 2.299 44.379 42.059 0.035 0.000 1.226 787 L HN 0.622 nan 8.230 nan 0.000 0.408 788 T N -2.008 112.482 114.554 -0.106 0.000 2.847 788 T HA 0.196 4.546 4.350 -0.000 0.000 0.279 788 T C 0.953 175.588 174.700 -0.108 0.000 0.984 788 T CA -0.648 61.368 62.100 -0.140 0.000 0.988 788 T CB 1.611 70.410 68.868 -0.116 0.000 1.040 788 T HN 0.491 nan 8.240 nan 0.000 0.528 789 Q N 0.575 120.318 119.800 -0.095 0.000 2.197 789 Q HA -0.158 4.182 4.340 -0.000 0.000 0.211 789 Q C 2.515 178.542 176.000 0.045 0.000 0.993 789 Q CA 2.068 57.858 55.803 -0.023 0.000 0.883 789 Q CB -0.675 28.103 28.738 0.067 0.000 0.916 789 Q HN 0.812 nan 8.270 nan 0.000 0.418 790 S N 1.349 117.059 115.700 0.016 0.000 2.380 790 S HA -0.198 4.272 4.470 -0.000 0.000 0.217 790 S C 1.642 176.260 174.600 0.031 0.000 1.036 790 S CA 1.681 59.898 58.200 0.028 0.000 1.050 790 S CB -0.695 62.510 63.200 0.008 0.000 1.016 790 S HN 0.511 nan 8.310 nan 0.000 0.419 791 N N 1.256 119.961 118.700 0.008 0.000 2.091 791 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 791 N C 1.613 177.133 175.510 0.017 0.000 1.021 791 N CA 1.102 54.160 53.050 0.013 0.000 0.862 791 N CB -0.320 38.171 38.487 0.007 0.000 1.018 791 N HN 0.093 nan 8.380 nan 0.000 0.429 792 L N 0.674 121.887 121.223 -0.016 0.000 2.131 792 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 792 L C 1.848 178.798 176.870 0.133 0.000 1.092 792 L CA 1.245 56.066 54.840 -0.032 0.000 0.759 792 L CB -0.424 41.427 42.059 -0.346 0.000 0.903 792 L HN 0.264 nan 8.230 nan 0.000 0.435 793 L N -1.491 119.838 121.223 0.176 0.000 2.044 793 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 793 L C 2.541 179.466 176.870 0.091 0.000 1.075 793 L CA 1.455 56.402 54.840 0.178 0.000 0.747 793 L CB -1.389 40.752 42.059 0.138 0.000 0.903 793 L HN 0.249 nan 8.230 nan 0.000 0.435 794 S N -0.251 115.488 115.700 0.064 0.000 2.381 794 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 794 S C 2.101 176.726 174.600 0.041 0.000 1.052 794 S CA 1.661 59.886 58.200 0.042 0.000 1.068 794 S CB -0.407 62.813 63.200 0.033 0.000 0.918 794 S HN 0.258 nan 8.310 nan 0.000 0.448 795 V N 1.910 121.852 119.914 0.047 0.000 2.283 795 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 795 V C 2.677 178.799 176.094 0.047 0.000 1.039 795 V CA 1.504 63.829 62.300 0.040 0.000 1.016 795 V CB -1.446 30.398 31.823 0.034 0.000 0.650 795 V HN 0.547 nan 8.190 nan 0.000 0.449 796 A N 0.942 123.805 122.820 0.072 0.000 1.896 796 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 796 A C 2.406 180.002 177.584 0.021 0.000 1.206 796 A CA 2.566 54.636 52.037 0.055 0.000 0.647 796 A CB -1.475 17.577 19.000 0.087 0.000 0.828 796 A HN 0.574 nan 8.150 nan 0.000 0.455 797 G N -1.503 107.310 108.800 0.023 0.000 2.422 797 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 797 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 797 G C 1.635 176.548 174.900 0.022 0.000 1.140 797 G CA 1.069 46.176 45.100 0.013 0.000 0.775 797 G HN 0.505 nan 8.290 nan 0.000 0.545 798 R N -0.613 119.903 120.500 0.028 0.000 2.280 798 R HA 0.253 4.593 4.340 -0.000 0.000 0.207 798 R C 1.038 177.361 176.300 0.038 0.000 1.043 798 R CA 0.030 56.147 56.100 0.029 0.000 1.006 798 R CB -0.280 30.035 30.300 0.025 0.000 0.885 798 R HN 0.300 nan 8.270 nan 0.000 0.467 799 L N -2.134 119.119 121.223 0.050 0.000 2.472 799 L HA 0.495 4.835 4.340 -0.000 0.000 0.256 799 L C 1.051 177.980 176.870 0.098 0.000 1.111 799 L CA -0.070 54.818 54.840 0.079 0.000 0.800 799 L CB 1.340 43.464 42.059 0.108 0.000 1.286 799 L HN 0.264 nan 8.230 nan 0.000 0.479 800 G N -0.934 107.955 108.800 0.148 0.000 3.319 800 G HA2 0.186 4.146 3.960 -0.000 0.000 0.158 800 G HA3 0.186 4.146 3.960 -0.000 0.000 0.158 800 G C 0.113 175.164 174.900 0.251 0.000 1.205 800 G CA -0.551 44.647 45.100 0.164 0.000 1.252 800 G HN 0.377 nan 8.290 nan 0.000 0.668 801 L N 1.817 123.131 121.223 0.151 0.000 2.551 801 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 801 L C 1.652 178.509 176.870 -0.022 0.000 1.153 801 L CA 1.310 56.201 54.840 0.085 0.000 0.851 801 L CB -0.126 41.955 42.059 0.035 0.000 0.959 801 L HN 0.559 nan 8.230 nan 0.000 0.451 802 D N -2.080 118.339 120.400 0.031 0.000 2.349 802 D HA -0.162 4.478 4.640 -0.000 0.000 0.214 802 D C 1.749 178.052 176.300 0.005 0.000 1.063 802 D CA -0.347 53.641 54.000 -0.020 0.000 0.847 802 D CB -0.475 40.331 40.800 0.009 0.000 0.933 802 D HN 0.452 nan 8.370 nan 0.000 0.513 803 W N 2.468 123.780 121.300 0.020 0.000 2.304 803 W HA -0.072 4.588 4.660 -0.000 0.000 0.315 803 W C -1.272 175.265 176.519 0.031 0.000 1.233 803 W CA 1.555 58.911 57.345 0.017 0.000 1.261 803 W CB -2.083 27.387 29.460 0.016 0.000 1.150 803 W HN 0.012 nan 8.180 nan 0.000 0.494 804 P HA -0.238 nan 4.420 nan 0.000 0.218 804 P C 1.775 178.991 177.300 -0.139 0.000 1.146 804 P CA 3.448 66.218 63.100 -0.551 0.000 0.820 804 P CB -0.490 30.831 31.700 -0.632 0.000 0.778 805 A N -0.999 121.769 122.820 -0.088 0.000 1.855 805 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 805 A C 2.320 179.987 177.584 0.137 0.000 1.195 805 A CA 1.344 53.395 52.037 0.025 0.000 0.610 805 A CB -1.471 17.561 19.000 0.052 0.000 0.837 805 A HN -0.011 nan 8.150 nan 0.000 0.444 806 V N 0.219 120.202 119.914 0.115 0.000 2.324 806 V HA -0.306 3.814 4.120 -0.000 0.000 0.250 806 V C 3.058 179.186 176.094 0.057 0.000 1.060 806 V CA 2.157 64.510 62.300 0.088 0.000 1.042 806 V CB -1.162 30.696 31.823 0.059 0.000 0.650 806 V HN 0.617 nan 8.190 nan 0.000 0.450 807 A N -0.731 122.157 122.820 0.113 0.000 1.898 807 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 807 A C 2.213 179.835 177.584 0.062 0.000 1.181 807 A CA 1.690 53.791 52.037 0.106 0.000 0.620 807 A CB -0.500 18.670 19.000 0.283 0.000 0.819 807 A HN 0.494 nan 8.150 nan 0.000 0.442 808 L N -1.631 119.614 121.223 0.037 0.000 2.083 808 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 808 L C 2.503 179.305 176.870 -0.114 0.000 1.083 808 L CA 1.589 56.402 54.840 -0.045 0.000 0.752 808 L CB -0.514 41.467 42.059 -0.131 0.000 0.899 808 L HN 0.519 nan 8.230 nan 0.000 0.433 809 H N -1.024 118.036 119.070 -0.017 0.000 2.436 809 H HA -0.046 4.510 4.556 -0.000 0.000 0.294 809 H C 2.175 177.489 175.328 -0.024 0.000 1.048 809 H CA 0.822 56.858 56.048 -0.021 0.000 1.353 809 H CB 0.184 29.926 29.762 -0.035 0.000 1.414 809 H HN 0.176 nan 8.280 nan 0.000 0.536 810 L N -1.082 120.160 121.223 0.032 0.000 2.362 810 L HA -0.031 4.309 4.340 -0.000 0.000 0.219 810 L C 1.764 178.686 176.870 0.086 0.000 1.134 810 L CA 1.046 55.853 54.840 -0.055 0.000 0.807 810 L CB 0.115 41.939 42.059 -0.391 0.000 0.927 810 L HN 0.650 nan 8.230 nan 0.000 0.447 811 G N -1.435 107.418 108.800 0.087 0.000 2.699 811 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.198 811 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.198 811 G C 0.252 175.226 174.900 0.124 0.000 1.033 811 G CA -0.139 45.036 45.100 0.125 0.000 0.728 811 G HN -0.033 nan 8.290 nan 0.000 0.484 812 V N 3.314 123.314 119.914 0.144 0.000 2.752 812 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 812 V C 1.382 177.554 176.094 0.129 0.000 1.099 812 V CA 0.654 63.047 62.300 0.155 0.000 1.240 812 V CB 0.920 32.852 31.823 0.180 0.000 0.887 812 V HN 1.153 nan 8.190 nan 0.000 0.499 813 S N 4.054 119.831 115.700 0.128 0.000 2.617 813 S HA 0.226 4.696 4.470 -0.000 0.000 0.269 813 S C 0.623 175.329 174.600 0.175 0.000 1.292 813 S CA -0.399 57.878 58.200 0.127 0.000 1.010 813 S CB 0.482 63.744 63.200 0.103 0.000 0.944 813 S HN 0.636 nan 8.310 nan 0.000 0.536 814 Y N 1.477 121.792 120.300 0.024 0.000 2.483 814 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 814 Y C 2.370 178.294 175.900 0.040 0.000 1.143 814 Y CA 1.099 59.209 58.100 0.018 0.000 1.289 814 Y CB -0.297 38.158 38.460 -0.007 0.000 0.983 814 Y HN 0.631 nan 8.280 nan 0.000 0.556 815 R N 0.488 120.995 120.500 0.011 0.000 2.115 815 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 815 R C 1.899 178.179 176.300 -0.032 0.000 1.100 815 R CA 1.127 57.190 56.100 -0.061 0.000 0.980 815 R CB -0.167 30.137 30.300 0.007 0.000 0.875 815 R HN 0.388 nan 8.270 nan 0.000 0.445 816 E N -0.044 120.183 120.200 0.044 0.000 2.170 816 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 816 E C 1.964 178.638 176.600 0.124 0.000 0.981 816 E CA 0.582 57.038 56.400 0.093 0.000 0.830 816 E CB 0.200 29.983 29.700 0.138 0.000 0.775 816 E HN 0.044 nan 8.360 nan 0.000 0.470 817 V N 1.190 121.181 119.914 0.129 0.000 2.343 817 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 817 V C 2.511 178.675 176.094 0.118 0.000 1.051 817 V CA 1.770 64.204 62.300 0.224 0.000 1.036 817 V CB -0.472 31.488 31.823 0.229 0.000 0.654 817 V HN 0.173 nan 8.190 nan 0.000 0.451 818 Q N 0.349 120.069 119.800 -0.134 0.000 2.002 818 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 818 Q C 2.466 178.477 176.000 0.018 0.000 0.988 818 Q CA 2.118 57.811 55.803 -0.184 0.000 0.843 818 Q CB -0.457 28.062 28.738 -0.365 0.000 0.908 818 Q HN 0.477 nan 8.270 nan 0.000 0.420 819 R N 0.032 120.552 120.500 0.033 0.000 2.094 819 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 819 R C 2.206 178.562 176.300 0.094 0.000 1.137 819 R CA 1.923 58.066 56.100 0.070 0.000 0.943 819 R CB -0.592 29.739 30.300 0.052 0.000 0.850 819 R HN 0.428 nan 8.270 nan 0.000 0.433 820 I N 0.390 121.037 120.570 0.127 0.000 2.335 820 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 820 I C 2.849 179.128 176.117 0.270 0.000 1.129 820 I CA 1.108 62.491 61.300 0.139 0.000 1.402 820 I CB -0.419 37.634 38.000 0.088 0.000 1.069 820 I HN 0.280 nan 8.210 nan 0.000 0.424 821 R N 0.207 120.899 120.500 0.320 0.000 2.115 821 R HA -0.217 4.123 4.340 -0.000 0.000 0.230 821 R C 2.341 178.813 176.300 0.286 0.000 1.111 821 R CA 1.500 57.828 56.100 0.379 0.000 0.976 821 R CB -0.242 30.261 30.300 0.338 0.000 0.870 821 R HN 0.386 nan 8.270 nan 0.000 0.445 822 H N 0.136 119.257 119.070 0.086 0.000 2.544 822 H HA 0.063 4.619 4.556 -0.000 0.000 0.269 822 H C 1.283 176.574 175.328 -0.062 0.000 0.970 822 H CA 1.049 57.105 56.048 0.013 0.000 1.219 822 H CB 0.210 29.962 29.762 -0.017 0.000 1.421 822 H HN 0.291 nan 8.280 nan 0.000 0.555 823 E N -1.058 119.025 120.200 -0.195 0.000 2.489 823 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 823 E C -0.312 175.739 176.600 -0.915 0.000 1.057 823 E CA 0.190 56.218 56.400 -0.621 0.000 0.866 823 E CB 0.219 29.521 29.700 -0.664 0.000 0.916 823 E HN 0.458 nan 8.360 nan 0.000 0.500 824 F N -0.831 119.067 119.950 -0.087 0.000 3.051 824 F HA 0.191 4.718 4.527 -0.000 0.000 0.341 824 F C 1.279 177.082 175.800 0.006 0.000 1.227 824 F CA -0.510 57.452 58.000 -0.063 0.000 1.030 824 F CB -0.044 38.886 39.000 -0.117 0.000 1.381 824 F HN -0.124 nan 8.300 nan 0.000 0.507 825 R N 0.811 121.431 120.500 0.200 0.000 2.335 825 R HA -0.325 4.015 4.340 -0.000 0.000 0.263 825 R C 0.876 177.269 176.300 0.155 0.000 1.110 825 R CA 2.790 59.003 56.100 0.188 0.000 0.973 825 R CB -1.365 29.035 30.300 0.166 0.000 0.915 825 R HN 0.367 nan 8.270 nan 0.000 0.466 826 D N -0.116 120.358 120.400 0.123 0.000 2.216 826 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 826 D C 0.258 176.612 176.300 0.091 0.000 0.960 826 D CA 0.438 54.494 54.000 0.094 0.000 0.861 826 D CB -0.432 40.408 40.800 0.067 0.000 0.985 826 D HN 0.234 nan 8.370 nan 0.000 0.493 827 D N 0.310 120.772 120.400 0.103 0.000 2.365 827 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 827 D C 0.886 177.201 176.300 0.025 0.000 1.190 827 D CA -0.443 53.596 54.000 0.065 0.000 0.867 827 D CB 1.065 41.912 40.800 0.078 0.000 1.050 827 D HN -0.086 nan 8.370 nan 0.000 0.491 828 L N 4.494 125.729 121.223 0.019 0.000 2.023 828 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 828 L C 1.553 178.340 176.870 -0.138 0.000 1.073 828 L CA 1.628 56.466 54.840 -0.003 0.000 0.745 828 L CB -0.403 41.701 42.059 0.075 0.000 0.900 828 L HN 0.395 nan 8.230 nan 0.000 0.435 829 D N -0.381 119.957 120.400 -0.103 0.000 2.154 829 D HA -0.297 4.343 4.640 -0.000 0.000 0.190 829 D C 2.006 178.146 176.300 -0.266 0.000 1.003 829 D CA 1.855 55.767 54.000 -0.147 0.000 0.849 829 D CB -0.074 40.667 40.800 -0.100 0.000 0.942 829 D HN 0.393 nan 8.370 nan 0.000 0.446 830 E N 0.994 121.017 120.200 -0.296 0.000 2.058 830 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 830 E C 2.138 178.284 176.600 -0.757 0.000 0.997 830 E CA 1.300 57.404 56.400 -0.493 0.000 0.801 830 E CB -0.232 29.195 29.700 -0.455 0.000 0.746 830 E HN 0.308 nan 8.360 nan 0.000 0.450 831 Q N -0.139 119.215 119.800 -0.743 0.000 2.029 831 Q HA -0.214 4.126 4.340 -0.000 0.000 0.209 831 Q C 2.371 177.795 176.000 -0.961 0.000 0.999 831 Q CA 2.263 57.527 55.803 -0.899 0.000 0.857 831 Q CB -0.341 27.812 28.738 -0.975 0.000 0.926 831 Q HN 0.394 nan 8.270 nan 0.000 0.415 832 I N 0.158 120.199 120.570 -0.881 0.000 2.076 832 I HA -0.353 3.817 4.170 -0.000 0.000 0.237 832 I C 2.476 178.383 176.117 -0.351 0.000 1.059 832 I CA 1.490 62.410 61.300 -0.633 0.000 1.317 832 I CB -0.398 37.415 38.000 -0.313 0.000 1.037 832 I HN 0.205 nan 8.210 nan 0.000 0.398 833 R N -0.415 119.901 120.500 -0.307 0.000 2.103 833 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 833 R C 2.481 178.609 176.300 -0.286 0.000 1.142 833 R CA 1.693 57.625 56.100 -0.280 0.000 0.960 833 R CB -0.781 29.271 30.300 -0.413 0.000 0.858 833 R HN 0.519 nan 8.270 nan 0.000 0.439 834 H N 0.789 119.586 119.070 -0.454 0.000 2.353 834 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 834 H C 1.952 177.205 175.328 -0.124 0.000 1.090 834 H CA 1.558 57.403 56.048 -0.338 0.000 1.327 834 H CB -0.026 29.415 29.762 -0.534 0.000 1.383 834 H HN 0.084 nan 8.280 nan 0.000 0.508 835 M N 0.340 119.990 119.600 0.083 0.000 2.099 835 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 835 M C 2.161 178.560 176.300 0.164 0.000 1.067 835 M CA 1.103 56.484 55.300 0.134 0.000 1.124 835 M CB -0.801 31.763 32.600 -0.060 0.000 1.353 835 M HN 0.337 nan 8.290 nan 0.000 0.410 836 L N 0.130 121.446 121.223 0.155 0.000 2.093 836 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 836 L C 1.947 179.054 176.870 0.396 0.000 1.085 836 L CA 1.666 56.662 54.840 0.259 0.000 0.755 836 L CB -0.810 41.395 42.059 0.243 0.000 0.904 836 L HN 0.182 nan 8.230 nan 0.000 0.435 837 F N -1.530 118.439 119.950 0.032 0.000 2.335 837 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 837 F C 2.589 178.376 175.800 -0.022 0.000 1.091 837 F CA 0.812 58.812 58.000 0.001 0.000 1.399 837 F CB -1.098 37.855 39.000 -0.078 0.000 1.067 837 F HN -0.060 nan 8.300 nan 0.000 0.520 838 S N -0.622 115.153 115.700 0.125 0.000 2.370 838 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 838 S C 1.766 176.447 174.600 0.135 0.000 1.033 838 S CA 1.601 59.826 58.200 0.041 0.000 1.011 838 S CB -0.790 62.426 63.200 0.025 0.000 0.852 838 S HN 0.653 nan 8.310 nan 0.000 0.457 839 W N 2.222 123.538 121.300 0.026 0.000 2.418 839 W HA 0.059 4.719 4.660 0.000 0.000 0.292 839 W C 2.340 178.854 176.519 -0.009 0.000 1.213 839 W CA 0.830 58.190 57.345 0.025 0.000 1.283 839 W CB -0.558 28.929 29.460 0.046 0.000 1.119 839 W HN 0.238 nan 8.180 nan 0.000 0.542 840 A N 0.796 123.660 122.820 0.072 0.000 1.883 840 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 840 A C 1.936 179.352 177.584 -0.279 0.000 1.186 840 A CA 2.041 53.953 52.037 -0.208 0.000 0.624 840 A CB -0.863 18.032 19.000 -0.176 0.000 0.822 840 A HN 0.376 nan 8.150 nan 0.000 0.444 841 E N 0.134 120.244 120.200 -0.149 0.000 2.012 841 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 841 E C 2.183 178.680 176.600 -0.172 0.000 1.007 841 E CA 1.548 57.873 56.400 -0.125 0.000 0.816 841 E CB -0.534 29.132 29.700 -0.057 0.000 0.762 841 E HN 0.678 nan 8.360 nan 0.000 0.451 842 R N 0.735 121.126 120.500 -0.181 0.000 2.119 842 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 842 R C 1.683 177.820 176.300 -0.272 0.000 1.146 842 R CA 1.069 57.056 56.100 -0.188 0.000 0.962 842 R CB -0.283 29.926 30.300 -0.152 0.000 0.863 842 R HN 0.140 nan 8.270 nan 0.000 0.442 843 Q N 0.634 120.148 119.800 -0.477 0.000 2.292 843 Q HA 0.194 4.534 4.340 -0.000 0.000 0.247 843 Q C 0.993 176.812 176.000 -0.301 0.000 0.911 843 Q CA 0.300 55.823 55.803 -0.467 0.000 0.948 843 Q CB -0.102 28.138 28.738 -0.831 0.000 1.093 843 Q HN 0.310 nan 8.270 nan 0.000 0.428 844 A N 0.933 123.627 122.820 -0.210 0.000 2.817 844 A HA -0.244 4.076 4.320 -0.000 0.000 0.206 844 A C 1.933 179.453 177.584 -0.106 0.000 1.089 844 A CA 2.236 54.189 52.037 -0.139 0.000 1.047 844 A CB -1.296 17.646 19.000 -0.097 0.000 0.732 844 A HN 0.498 nan 8.150 nan 0.000 0.553 845 G N -1.792 106.964 108.800 -0.073 0.000 2.396 845 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 845 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 845 G C 0.350 175.222 174.900 -0.046 0.000 1.166 845 G CA 0.661 45.735 45.100 -0.044 0.000 0.793 845 G HN 0.635 nan 8.290 nan 0.000 0.533 846 Q N 0.996 120.759 119.800 -0.061 0.000 3.536 846 Q HA -0.137 4.203 4.340 -0.000 0.000 0.380 846 Q C -1.133 174.846 176.000 -0.035 0.000 1.165 846 Q CA 0.484 56.254 55.803 -0.054 0.000 1.018 846 Q CB 0.274 28.962 28.738 -0.085 0.000 1.272 846 Q HN 0.330 nan 8.270 nan 0.000 0.564 847 P HA -0.136 nan 4.420 nan 0.000 0.208 847 P C 0.833 178.139 177.300 0.009 0.000 1.200 847 P CA 1.579 64.676 63.100 -0.005 0.000 0.924 847 P CB -0.091 31.606 31.700 -0.004 0.000 0.774 848 G N -0.527 108.285 108.800 0.020 0.000 3.302 848 G HA2 0.116 4.076 3.960 -0.000 0.000 0.220 848 G HA3 0.116 4.076 3.960 -0.000 0.000 0.220 848 G C 1.342 176.290 174.900 0.079 0.000 1.297 848 G CA 0.528 45.655 45.100 0.044 0.000 1.213 848 G HN 0.415 nan 8.290 nan 0.000 0.508 849 A N -0.308 122.551 122.820 0.066 0.000 1.855 849 A HA 0.104 4.424 4.320 -0.000 0.000 0.213 849 A C 2.500 180.228 177.584 0.241 0.000 1.195 849 A CA 1.377 53.484 52.037 0.116 0.000 0.610 849 A CB -0.393 18.570 19.000 -0.062 0.000 0.837 849 A HN 0.264 nan 8.150 nan 0.000 0.444 850 V N 0.273 120.282 119.914 0.159 0.000 2.255 850 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 850 V C 2.819 178.996 176.094 0.139 0.000 1.051 850 V CA 2.130 64.529 62.300 0.165 0.000 1.018 850 V CB -1.539 30.348 31.823 0.107 0.000 0.641 850 V HN 0.610 nan 8.190 nan 0.000 0.445 851 G N -1.007 107.853 108.800 0.101 0.000 2.501 851 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 851 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 851 G C 1.581 176.532 174.900 0.087 0.000 1.114 851 G CA 0.703 45.848 45.100 0.074 0.000 0.757 851 G HN 0.471 nan 8.290 nan 0.000 0.559 852 L N -0.483 120.827 121.223 0.144 0.000 2.209 852 L HA 0.226 4.566 4.340 -0.000 0.000 0.207 852 L C 2.673 179.596 176.870 0.089 0.000 1.094 852 L CA 0.155 55.089 54.840 0.156 0.000 0.790 852 L CB -0.085 42.136 42.059 0.270 0.000 0.932 852 L HN 0.204 nan 8.230 nan 0.000 0.447 853 L N -0.861 120.415 121.223 0.089 0.000 2.005 853 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 853 L C 2.485 179.322 176.870 -0.055 0.000 1.072 853 L CA 1.183 55.967 54.840 -0.095 0.000 0.744 853 L CB -0.086 41.953 42.059 -0.034 0.000 0.895 853 L HN 0.030 nan 8.230 nan 0.000 0.433 854 V N -0.184 119.731 119.914 0.001 0.000 2.282 854 V HA -0.380 3.740 4.120 -0.000 0.000 0.249 854 V C 2.391 178.472 176.094 -0.022 0.000 1.057 854 V CA 2.242 64.538 62.300 -0.006 0.000 1.032 854 V CB -0.717 31.115 31.823 0.014 0.000 0.645 854 V HN 0.593 nan 8.190 nan 0.000 0.447 855 Q N -0.585 119.209 119.800 -0.010 0.000 2.291 855 Q HA -0.137 4.203 4.340 -0.000 0.000 0.205 855 Q C 2.105 178.069 176.000 -0.059 0.000 0.970 855 Q CA 1.378 57.167 55.803 -0.022 0.000 0.876 855 Q CB -0.092 28.650 28.738 0.006 0.000 0.935 855 Q HN 0.688 nan 8.270 nan 0.000 0.455 856 A N 0.122 122.904 122.820 -0.064 0.000 1.935 856 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 856 A C 1.903 179.412 177.584 -0.124 0.000 1.178 856 A CA 0.368 52.352 52.037 -0.089 0.000 0.640 856 A CB -0.299 18.648 19.000 -0.088 0.000 0.825 856 A HN 0.377 nan 8.150 nan 0.000 0.447 857 L N -0.550 120.618 121.223 -0.092 0.000 2.093 857 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 857 L C 2.498 179.314 176.870 -0.089 0.000 1.085 857 L CA 1.415 56.211 54.840 -0.074 0.000 0.755 857 L CB -0.554 41.476 42.059 -0.048 0.000 0.904 857 L HN 0.432 nan 8.230 nan 0.000 0.435 858 E N 0.043 120.187 120.200 -0.093 0.000 2.077 858 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 858 E C 2.036 178.548 176.600 -0.146 0.000 0.989 858 E CA 1.040 57.385 56.400 -0.092 0.000 0.800 858 E CB -0.022 29.636 29.700 -0.071 0.000 0.746 858 E HN 0.561 nan 8.360 nan 0.000 0.452 859 Q N -0.252 119.399 119.800 -0.249 0.000 2.482 859 Q HA 0.029 4.368 4.340 -0.000 0.000 0.209 859 Q C 0.503 176.223 176.000 -0.466 0.000 0.961 859 Q CA 0.364 55.902 55.803 -0.441 0.000 0.945 859 Q CB 0.494 28.751 28.738 -0.801 0.000 1.012 859 Q HN -0.011 nan 8.270 nan 0.000 0.515 860 S N 0.961 116.511 115.700 -0.249 0.000 2.661 860 S HA 0.067 4.537 4.470 -0.000 0.000 0.245 860 S C -0.651 173.912 174.600 -0.062 0.000 1.117 860 S CA -0.373 57.761 58.200 -0.110 0.000 1.091 860 S CB 0.378 63.555 63.200 -0.039 0.000 0.887 860 S HN 0.272 nan 8.310 nan 0.000 0.491 861 D N 2.546 122.903 120.400 -0.072 0.000 2.702 861 D HA -0.142 4.498 4.640 -0.000 0.000 0.233 861 D C -0.082 176.200 176.300 -0.031 0.000 1.164 861 D CA 0.552 54.526 54.000 -0.044 0.000 0.638 861 D CB -0.287 40.496 40.800 -0.029 0.000 1.041 861 D HN 0.352 nan 8.370 nan 0.000 0.422 862 R N 0.227 120.705 120.500 -0.036 0.000 2.776 862 R HA 0.097 4.437 4.340 -0.000 0.000 0.391 862 R C 1.431 177.718 176.300 -0.022 0.000 1.116 862 R CA -0.368 55.719 56.100 -0.021 0.000 1.056 862 R CB 0.291 30.583 30.300 -0.014 0.000 1.369 862 R HN 0.168 nan 8.270 nan 0.000 0.590 863 Q N 1.241 121.026 119.800 -0.024 0.000 2.268 863 Q HA -0.231 4.109 4.340 -0.000 0.000 0.210 863 Q C 1.090 177.083 176.000 -0.011 0.000 0.988 863 Q CA 2.202 57.993 55.803 -0.020 0.000 0.883 863 Q CB -0.039 28.688 28.738 -0.018 0.000 0.911 863 Q HN 0.372 nan 8.270 nan 0.000 0.430 864 D N -1.423 118.972 120.400 -0.008 0.000 2.380 864 D HA -0.238 4.402 4.640 -0.000 0.000 0.198 864 D C 1.549 177.848 176.300 -0.001 0.000 1.027 864 D CA 2.675 56.674 54.000 -0.002 0.000 0.880 864 D CB -0.280 40.520 40.800 0.000 0.000 1.064 864 D HN 0.166 nan 8.370 nan 0.000 0.465 865 V N 0.683 120.597 119.914 -0.000 0.000 2.261 865 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 865 V C 2.571 178.665 176.094 -0.000 0.000 1.047 865 V CA 2.079 64.380 62.300 0.002 0.000 1.015 865 V CB -1.253 30.571 31.823 0.002 0.000 0.642 865 V HN 0.454 nan 8.190 nan 0.000 0.446 866 A N -0.509 122.307 122.820 -0.008 0.000 2.067 866 A HA -0.349 3.971 4.320 -0.000 0.000 0.224 866 A C 2.140 179.724 177.584 -0.001 0.000 1.172 866 A CA 2.504 54.536 52.037 -0.008 0.000 0.662 866 A CB -0.543 18.447 19.000 -0.017 0.000 0.814 866 A HN 0.706 nan 8.150 nan 0.000 0.468 867 E N -1.452 118.748 120.200 0.000 0.000 2.250 867 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 867 E C 2.041 178.646 176.600 0.007 0.000 0.986 867 E CA 0.429 56.831 56.400 0.003 0.000 0.849 867 E CB -0.056 29.645 29.700 0.002 0.000 0.797 867 E HN 0.737 nan 8.360 nan 0.000 0.482 868 E N 0.888 121.093 120.200 0.009 0.000 2.110 868 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 868 E C 1.947 178.557 176.600 0.016 0.000 0.988 868 E CA 1.090 57.498 56.400 0.012 0.000 0.804 868 E CB 0.258 29.966 29.700 0.014 0.000 0.745 868 E HN 0.090 nan 8.360 nan 0.000 0.458 869 V N 0.916 120.840 119.914 0.017 0.000 2.283 869 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 869 V C 2.513 178.621 176.094 0.023 0.000 1.039 869 V CA 1.807 64.121 62.300 0.023 0.000 1.016 869 V CB -0.594 31.244 31.823 0.025 0.000 0.650 869 V HN 0.202 nan 8.190 nan 0.000 0.449 870 R N 0.188 120.698 120.500 0.017 0.000 2.154 870 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 870 R C 2.263 178.572 176.300 0.015 0.000 1.155 870 R CA 1.658 57.767 56.100 0.015 0.000 0.979 870 R CB -0.495 29.810 30.300 0.009 0.000 0.869 870 R HN 0.590 nan 8.270 nan 0.000 0.452 871 A N -0.025 122.804 122.820 0.015 0.000 1.878 871 A HA -0.039 4.281 4.320 -0.000 0.000 0.213 871 A C 2.174 179.770 177.584 0.020 0.000 1.192 871 A CA 0.772 52.818 52.037 0.015 0.000 0.619 871 A CB -0.555 18.453 19.000 0.013 0.000 0.837 871 A HN 0.186 nan 8.150 nan 0.000 0.446 872 V N 0.340 120.269 119.914 0.025 0.000 2.469 872 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 872 V C 2.312 178.430 176.094 0.040 0.000 1.064 872 V CA 2.072 64.391 62.300 0.032 0.000 1.066 872 V CB -0.472 31.372 31.823 0.035 0.000 0.667 872 V HN 0.565 nan 8.190 nan 0.000 0.461 873 L N -0.438 120.807 121.223 0.038 0.000 1.988 873 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 873 L C 1.903 178.788 176.870 0.024 0.000 1.071 873 L CA 1.535 56.398 54.840 0.038 0.000 0.744 873 L CB -0.513 41.564 42.059 0.029 0.000 0.893 873 L HN 0.302 nan 8.230 nan 0.000 0.433 874 E N 0.869 121.078 120.200 0.016 0.000 2.950 874 E HA -0.046 4.304 4.350 -0.000 0.000 0.312 874 E C 0.304 176.911 176.600 0.012 0.000 1.258 874 E CA 0.026 56.431 56.400 0.008 0.000 1.363 874 E CB -0.236 29.467 29.700 0.006 0.000 1.109 874 E HN 0.404 nan 8.360 nan 0.000 0.484 875 L N -0.240 120.992 121.223 0.016 0.000 3.826 875 L HA 0.314 4.654 4.340 -0.000 0.000 0.362 875 L C 0.441 177.325 176.870 0.024 0.000 1.235 875 L CA -0.300 54.553 54.840 0.022 0.000 1.207 875 L CB 0.997 43.074 42.059 0.031 0.000 1.518 875 L HN 0.270 nan 8.230 nan 0.000 0.628 876 G N 0.000 108.806 108.800 0.009 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 45.092 45.100 -0.013 0.000 0.502 876 G HN 0.000 nan 8.290 nan 0.000 0.925