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 1wsp_1_A DATA FIRST_RESID 750 DATA SEQUENCE CDSIVVAYYF CGEPIPYRTL VRGRAVTLGQ FKELLTKKGS YRYYFKKVSD DATA SEQUENCE EFDCGVVFEE VREDEAILPV FEEKIIGKVE KVD 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 750 C HA 0.000 nan 4.460 nan 0.000 0.325 750 C C 0.000 174.993 174.990 0.005 0.000 1.270 750 C CA 0.000 59.021 59.018 0.004 0.000 1.963 750 C CB 0.000 27.743 27.740 0.004 0.000 2.134 751 D N 2.833 123.237 120.400 0.006 0.000 2.772 751 D HA 0.420 5.046 4.640 -0.024 0.000 0.272 751 D C 0.171 176.476 176.300 0.008 0.000 1.314 751 D CA 0.741 54.744 54.000 0.006 0.000 0.835 751 D CB 0.508 41.310 40.800 0.004 0.000 1.080 751 D HN 0.925 nan 8.370 nan 0.000 0.482 752 S N -0.984 114.723 115.700 0.011 0.000 2.567 752 S HA 0.613 5.069 4.470 -0.024 0.000 0.270 752 S C -1.242 173.372 174.600 0.022 0.000 1.152 752 S CA -0.925 57.285 58.200 0.016 0.000 0.835 752 S CB 1.108 64.318 63.200 0.016 0.000 1.115 752 S HN 0.032 nan 8.310 nan 0.000 0.459 753 I N 1.634 122.223 120.570 0.032 0.000 2.647 753 I HA 0.419 4.575 4.170 -0.024 0.000 0.295 753 I C -0.776 175.377 176.117 0.060 0.000 1.078 753 I CA -1.219 60.108 61.300 0.044 0.000 1.048 753 I CB 2.365 40.394 38.000 0.048 0.000 1.239 753 I HN 0.556 nan 8.210 nan 0.000 0.421 754 V N 6.149 126.104 119.914 0.069 0.000 2.488 754 V HA 0.184 4.289 4.120 -0.024 0.000 0.277 754 V C -0.019 176.154 176.094 0.132 0.000 1.046 754 V CA -0.251 62.099 62.300 0.084 0.000 0.986 754 V CB 1.375 33.242 31.823 0.074 0.000 0.989 754 V HN 0.376 nan 8.190 nan 0.000 0.475 755 V N 5.186 125.191 119.914 0.153 0.000 2.349 755 V HA 0.730 4.836 4.120 -0.024 0.000 0.284 755 V C 0.238 176.482 176.094 0.250 0.000 1.014 755 V CA -0.442 62.010 62.300 0.255 0.000 0.826 755 V CB 1.446 33.438 31.823 0.281 0.000 1.009 755 V HN 0.951 nan 8.190 nan 0.000 0.431 756 A N 5.550 128.533 122.820 0.273 0.000 2.342 756 A HA 0.953 5.258 4.320 -0.024 0.000 0.323 756 A C -1.089 176.688 177.584 0.322 0.000 1.125 756 A CA -0.523 51.601 52.037 0.144 0.000 0.785 756 A CB 1.112 20.128 19.000 0.028 0.000 1.221 756 A HN 1.049 nan 8.150 nan 0.000 0.463 757 Y N -0.489 119.945 120.300 0.222 0.000 2.477 757 Y HA 0.716 5.248 4.550 -0.030 0.000 0.347 757 Y C -1.338 174.669 175.900 0.177 0.000 0.981 757 Y CA -1.689 56.599 58.100 0.313 0.000 1.033 757 Y CB 0.657 39.453 38.460 0.561 0.000 1.245 757 Y HN 0.531 nan 8.280 nan 0.000 0.455 758 Y N 3.274 123.781 120.300 0.344 0.000 2.335 758 Y HA 0.334 4.871 4.550 -0.023 0.000 0.331 758 Y C -0.616 175.548 175.900 0.440 0.000 1.094 758 Y CA -0.342 57.916 58.100 0.263 0.000 1.253 758 Y CB 0.656 39.182 38.460 0.110 0.000 1.203 758 Y HN 0.713 nan 8.280 nan 0.000 0.508 759 F N 2.024 122.233 119.950 0.432 0.000 2.467 759 F HA 0.343 4.857 4.527 -0.021 0.000 0.336 759 F C 0.271 176.229 175.800 0.263 0.000 1.123 759 F CA -1.123 57.119 58.000 0.404 0.000 0.964 759 F CB 0.753 40.059 39.000 0.511 0.000 1.136 759 F HN 0.661 nan 8.300 nan 0.000 0.447 760 C N 5.255 124.352 119.300 -0.340 0.000 3.730 760 C HA -0.125 4.321 4.460 -0.024 0.000 0.286 760 C C 1.547 176.521 174.990 -0.026 0.000 1.454 760 C CA 1.326 60.188 59.018 -0.259 0.000 2.033 760 C CB -2.419 25.076 27.740 -0.409 0.000 1.316 760 C HN 1.494 nan 8.230 nan 0.000 0.648 761 G N -1.242 107.575 108.800 0.029 0.000 2.279 761 G HA2 -0.189 3.756 3.960 -0.024 0.000 0.223 761 G HA3 -0.189 3.756 3.960 -0.024 0.000 0.223 761 G C -0.136 174.826 174.900 0.103 0.000 1.015 761 G CA 0.191 45.314 45.100 0.038 0.000 0.621 761 G HN 0.702 nan 8.290 nan 0.000 0.506 762 E N 2.159 122.469 120.200 0.183 0.000 2.452 762 E HA 0.225 4.561 4.350 -0.024 0.000 0.261 762 E C -0.864 175.843 176.600 0.177 0.000 0.987 762 E CA -0.689 55.815 56.400 0.175 0.000 0.926 762 E CB 1.263 31.100 29.700 0.228 0.000 0.934 762 E HN 0.306 nan 8.360 nan 0.000 0.452 763 P HA -0.109 nan 4.420 nan 0.000 0.216 763 P C 0.342 177.731 177.300 0.148 0.000 1.153 763 P CA 1.109 64.292 63.100 0.139 0.000 0.844 763 P CB 0.265 32.006 31.700 0.068 0.000 0.787 764 I N 3.370 123.931 120.570 -0.015 0.000 2.363 764 I HA 0.154 4.310 4.170 -0.024 0.000 0.292 764 I C -1.838 174.037 176.117 -0.403 0.000 1.075 764 I CA -2.232 58.965 61.300 -0.170 0.000 1.333 764 I CB 0.605 38.475 38.000 -0.216 0.000 1.415 764 I HN -0.032 nan 8.210 nan 0.000 0.502 765 P HA 0.103 nan 4.420 nan 0.000 0.274 765 P C -1.376 175.506 177.300 -0.696 0.000 1.231 765 P CA -0.083 62.557 63.100 -0.768 0.000 0.790 765 P CB 0.511 31.483 31.700 -1.214 0.000 0.951 766 Y N 0.401 120.345 120.300 -0.594 0.000 2.320 766 Y HA 0.430 4.963 4.550 -0.028 0.000 0.334 766 Y C 1.392 176.995 175.900 -0.494 0.000 1.055 766 Y CA -0.181 57.578 58.100 -0.568 0.000 1.143 766 Y CB 1.341 39.336 38.460 -0.775 0.000 1.193 766 Y HN 0.227 nan 8.280 nan 0.000 0.477 767 R N 1.683 122.098 120.500 -0.142 0.000 2.494 767 R HA 0.654 4.980 4.340 -0.024 0.000 0.305 767 R C -1.049 175.237 176.300 -0.024 0.000 0.959 767 R CA -0.314 55.739 56.100 -0.079 0.000 0.864 767 R CB 1.639 31.896 30.300 -0.071 0.000 1.159 767 R HN 0.776 nan 8.270 nan 0.000 0.446 768 T N 3.003 117.567 114.554 0.016 0.000 2.843 768 T HA 0.465 4.800 4.350 -0.024 0.000 0.302 768 T C -1.750 172.975 174.700 0.042 0.000 1.232 768 T CA -0.586 61.529 62.100 0.024 0.000 1.009 768 T CB 1.169 70.052 68.868 0.024 0.000 1.254 768 T HN 0.275 nan 8.240 nan 0.000 0.504 769 L N 2.837 124.077 121.223 0.029 0.000 2.309 769 L HA 0.748 5.073 4.340 -0.024 0.000 0.282 769 L C -0.615 176.273 176.870 0.030 0.000 1.036 769 L CA -0.365 54.495 54.840 0.033 0.000 0.806 769 L CB 1.848 43.920 42.059 0.022 0.000 1.220 769 L HN 0.461 nan 8.230 nan 0.000 0.429 770 V N 3.370 123.307 119.914 0.037 0.000 2.540 770 V HA 0.511 4.616 4.120 -0.024 0.000 0.302 770 V C -0.161 175.947 176.094 0.023 0.000 1.035 770 V CA -0.996 61.322 62.300 0.030 0.000 0.873 770 V CB 1.786 33.636 31.823 0.044 0.000 0.992 770 V HN 0.510 nan 8.190 nan 0.000 0.428 771 R N 2.735 123.243 120.500 0.014 0.000 2.296 771 R HA 0.603 4.929 4.340 -0.024 0.000 0.323 771 R C 0.970 177.275 176.300 0.009 0.000 1.067 771 R CA 0.626 56.732 56.100 0.010 0.000 0.946 771 R CB 0.573 30.876 30.300 0.006 0.000 0.991 771 R HN 1.061 nan 8.270 nan 0.000 0.448 772 G N 0.929 109.735 108.800 0.010 0.000 3.897 772 G HA2 -0.085 3.861 3.960 -0.024 0.000 0.207 772 G HA3 -0.085 3.861 3.960 -0.024 0.000 0.207 772 G C 0.347 175.251 174.900 0.006 0.000 0.872 772 G CA -0.118 44.986 45.100 0.007 0.000 0.872 772 G HN 0.412 nan 8.290 nan 0.000 0.442 773 R N -0.861 119.645 120.500 0.010 0.000 3.961 773 R HA -0.179 4.147 4.340 -0.024 0.000 0.457 773 R C 0.542 176.846 176.300 0.005 0.000 0.854 773 R CA 1.885 57.991 56.100 0.009 0.000 1.601 773 R CB -2.063 28.240 30.300 0.005 0.000 2.259 773 R HN 1.757 nan 8.270 nan 0.000 0.486 774 A N 0.527 123.348 122.820 0.002 0.000 2.398 774 A HA 0.681 4.986 4.320 -0.024 0.000 0.301 774 A C -0.546 177.033 177.584 -0.010 0.000 1.041 774 A CA -0.408 51.625 52.037 -0.007 0.000 0.711 774 A CB 2.282 21.275 19.000 -0.012 0.000 1.240 774 A HN -0.033 nan 8.150 nan 0.000 0.420 775 V N 1.918 121.819 119.914 -0.022 0.000 2.604 775 V HA 0.695 4.801 4.120 -0.024 0.000 0.305 775 V C 0.512 176.567 176.094 -0.065 0.000 1.043 775 V CA -0.199 62.089 62.300 -0.021 0.000 0.888 775 V CB 2.074 33.905 31.823 0.014 0.000 0.995 775 V HN 1.125 nan 8.190 nan 0.000 0.429 776 T N 1.320 115.845 114.554 -0.048 0.000 2.934 776 T HA 0.463 4.799 4.350 -0.024 0.000 0.283 776 T C 0.928 175.579 174.700 -0.081 0.000 1.005 776 T CA -0.501 61.553 62.100 -0.076 0.000 1.041 776 T CB 1.519 70.358 68.868 -0.048 0.000 1.042 776 T HN 0.378 nan 8.240 nan 0.000 0.505 777 L N 2.182 123.326 121.223 -0.132 0.000 2.043 777 L HA 0.110 4.436 4.340 -0.024 0.000 0.212 777 L C 2.515 179.348 176.870 -0.062 0.000 1.075 777 L CA 2.599 57.352 54.840 -0.145 0.000 0.752 777 L CB -1.256 40.701 42.059 -0.169 0.000 0.891 777 L HN 0.980 nan 8.230 nan 0.000 0.432 778 G N -1.888 106.879 108.800 -0.055 0.000 2.422 778 G HA2 -0.228 3.718 3.960 -0.024 0.000 0.218 778 G HA3 -0.228 3.718 3.960 -0.024 0.000 0.218 778 G C 1.452 176.344 174.900 -0.013 0.000 1.140 778 G CA 0.668 45.745 45.100 -0.038 0.000 0.775 778 G HN 0.546 nan 8.290 nan 0.000 0.545 779 Q N -0.905 118.898 119.800 0.005 0.000 2.083 779 Q HA -0.006 4.320 4.340 -0.024 0.000 0.198 779 Q C 2.183 178.203 176.000 0.032 0.000 0.969 779 Q CA 0.943 56.753 55.803 0.011 0.000 0.838 779 Q CB -0.243 28.505 28.738 0.016 0.000 0.900 779 Q HN 0.527 nan 8.270 nan 0.000 0.436 780 F N 1.935 121.835 119.950 -0.083 0.000 2.171 780 F HA -0.171 4.338 4.527 -0.029 0.000 0.300 780 F C 1.817 177.548 175.800 -0.115 0.000 1.090 780 F CA 1.347 59.309 58.000 -0.063 0.000 1.293 780 F CB 0.117 39.095 39.000 -0.037 0.000 1.013 780 F HN -0.158 nan 8.300 nan 0.000 0.486 781 K N 0.125 120.561 120.400 0.060 0.000 2.283 781 K HA -0.155 4.151 4.320 -0.024 0.000 0.202 781 K C 1.723 178.252 176.600 -0.119 0.000 1.048 781 K CA 1.388 57.643 56.287 -0.053 0.000 0.948 781 K CB -0.205 32.253 32.500 -0.070 0.000 0.742 781 K HN 0.452 nan 8.250 nan 0.000 0.458 782 E N 0.423 120.556 120.200 -0.111 0.000 2.435 782 E HA -0.015 4.321 4.350 -0.024 0.000 0.195 782 E C 1.542 178.055 176.600 -0.144 0.000 1.029 782 E CA 0.186 56.527 56.400 -0.099 0.000 0.865 782 E CB 0.204 29.867 29.700 -0.062 0.000 0.833 782 E HN 0.222 nan 8.360 nan 0.000 0.510 783 L N 0.483 121.564 121.223 -0.237 0.000 2.341 783 L HA 0.012 4.338 4.340 -0.024 0.000 0.214 783 L C 0.361 177.059 176.870 -0.286 0.000 1.115 783 L CA -0.122 54.569 54.840 -0.247 0.000 0.820 783 L CB 0.022 41.906 42.059 -0.291 0.000 0.944 783 L HN 0.095 nan 8.230 nan 0.000 0.452 784 L N 0.327 121.339 121.223 -0.352 0.000 2.426 784 L HA 0.037 4.363 4.340 -0.024 0.000 0.271 784 L C 1.533 178.281 176.870 -0.205 0.000 1.169 784 L CA 0.767 55.407 54.840 -0.334 0.000 0.836 784 L CB 1.022 42.912 42.059 -0.282 0.000 1.112 784 L HN 0.127 nan 8.230 nan 0.000 0.465 785 T N -1.542 112.879 114.554 -0.223 0.000 2.990 785 T HA 0.195 4.531 4.350 -0.024 0.000 0.249 785 T C 0.739 175.409 174.700 -0.052 0.000 1.039 785 T CA -0.105 61.909 62.100 -0.143 0.000 1.036 785 T CB 0.197 68.953 68.868 -0.187 0.000 0.994 785 T HN 0.209 nan 8.240 nan 0.000 0.489 786 K N 3.002 123.405 120.400 0.005 0.000 2.185 786 K HA 0.400 4.706 4.320 -0.024 0.000 0.269 786 K C 0.080 176.833 176.600 0.255 0.000 0.987 786 K CA -0.693 55.688 56.287 0.157 0.000 0.865 786 K CB 1.378 34.069 32.500 0.318 0.000 1.090 786 K HN 0.450 nan 8.250 nan 0.000 0.450 787 K N 1.090 121.610 120.400 0.201 0.000 2.180 787 K HA 0.701 5.006 4.320 -0.024 0.000 0.251 787 K C 0.283 177.030 176.600 0.245 0.000 1.014 787 K CA -0.557 55.853 56.287 0.205 0.000 0.913 787 K CB 0.718 33.284 32.500 0.109 0.000 1.008 787 K HN 0.615 nan 8.250 nan 0.000 0.490 788 G N -0.236 108.675 108.800 0.185 0.000 2.334 788 G HA2 -0.052 3.893 3.960 -0.024 0.000 0.315 788 G HA3 -0.052 3.893 3.960 -0.024 0.000 0.315 788 G C -1.516 173.344 174.900 -0.067 0.000 1.284 788 G CA -0.484 44.605 45.100 -0.018 0.000 0.985 788 G HN 0.611 nan 8.290 nan 0.000 0.504 789 S N -0.357 115.175 115.700 -0.280 0.000 2.457 789 S HA 0.815 5.270 4.470 -0.024 0.000 0.289 789 S C -0.954 173.367 174.600 -0.465 0.000 1.163 789 S CA -0.400 57.673 58.200 -0.211 0.000 1.078 789 S CB 0.160 63.272 63.200 -0.147 0.000 0.987 789 S HN 0.596 nan 8.310 nan 0.000 0.482 790 Y N 2.246 122.454 120.300 -0.152 0.000 2.581 790 Y HA 0.563 5.094 4.550 -0.032 0.000 0.345 790 Y C 0.387 175.942 175.900 -0.576 0.000 1.036 790 Y CA -1.202 56.667 58.100 -0.384 0.000 1.042 790 Y CB 1.592 39.737 38.460 -0.525 0.000 1.289 790 Y HN 0.467 nan 8.280 nan 0.000 0.471 791 R N 0.757 120.983 120.500 -0.457 0.000 2.668 791 R HA 0.588 4.913 4.340 -0.024 0.000 0.279 791 R C -1.886 173.847 176.300 -0.945 0.000 0.976 791 R CA -1.119 54.620 56.100 -0.601 0.000 0.978 791 R CB 1.548 31.621 30.300 -0.378 0.000 1.133 791 R HN 0.581 nan 8.270 nan 0.000 0.484 792 Y N 0.865 120.850 120.300 -0.525 0.000 2.361 792 Y HA 0.398 4.937 4.550 -0.018 0.000 0.337 792 Y C -0.762 174.620 175.900 -0.863 0.000 0.965 792 Y CA -0.916 56.847 58.100 -0.561 0.000 1.091 792 Y CB 1.245 39.521 38.460 -0.307 0.000 1.182 792 Y HN 0.424 nan 8.280 nan 0.000 0.450 793 Y N 2.037 122.051 120.300 -0.477 0.000 2.524 793 Y HA 0.748 5.287 4.550 -0.019 0.000 0.344 793 Y C -1.127 174.361 175.900 -0.685 0.000 1.012 793 Y CA -1.597 56.292 58.100 -0.351 0.000 1.068 793 Y CB 1.838 40.184 38.460 -0.190 0.000 1.249 793 Y HN 0.392 nan 8.280 nan 0.000 0.468 794 F N 0.522 120.702 119.950 0.382 0.000 2.557 794 F HA 0.420 4.939 4.527 -0.014 0.000 0.316 794 F C -0.380 175.540 175.800 0.200 0.000 1.141 794 F CA -1.555 56.625 58.000 0.300 0.000 0.922 794 F CB 1.733 40.800 39.000 0.111 0.000 1.194 794 F HN 0.211 nan 8.300 nan 0.000 0.443 795 K N 3.137 123.638 120.400 0.168 0.000 2.511 795 K HA 0.155 4.460 4.320 -0.024 0.000 0.280 795 K C -0.300 176.243 176.600 -0.094 0.000 1.008 795 K CA 0.351 56.410 56.287 -0.379 0.000 1.050 795 K CB 0.680 32.779 32.500 -0.668 0.000 0.889 795 K HN 0.578 nan 8.250 nan 0.000 0.484 796 K N 1.675 121.990 120.400 -0.142 0.000 2.527 796 K HA 0.180 4.486 4.320 -0.024 0.000 0.260 796 K C -0.791 175.870 176.600 0.101 0.000 0.937 796 K CA -0.845 55.500 56.287 0.096 0.000 0.826 796 K CB 1.670 34.233 32.500 0.106 0.000 1.359 796 K HN 0.403 nan 8.250 nan 0.000 0.434 797 V N 0.358 120.423 119.914 0.251 0.000 2.655 797 V HA 0.378 4.484 4.120 -0.024 0.000 0.300 797 V C -0.292 175.891 176.094 0.149 0.000 1.044 797 V CA -0.003 62.428 62.300 0.219 0.000 1.095 797 V CB 1.206 33.146 31.823 0.196 0.000 0.952 797 V HN 0.649 nan 8.190 nan 0.000 0.485 798 S N 2.470 118.263 115.700 0.155 0.000 2.789 798 S HA 0.341 4.797 4.470 -0.024 0.000 0.286 798 S C 0.651 175.349 174.600 0.164 0.000 1.153 798 S CA -0.277 58.041 58.200 0.197 0.000 1.084 798 S CB 0.968 64.387 63.200 0.364 0.000 1.036 798 S HN 1.011 nan 8.310 nan 0.000 0.484 799 D N 3.830 124.285 120.400 0.093 0.000 2.182 799 D HA -0.237 4.389 4.640 -0.024 0.000 0.201 799 D C 1.105 177.402 176.300 -0.005 0.000 0.986 799 D CA 1.300 55.327 54.000 0.044 0.000 0.847 799 D CB -0.279 40.533 40.800 0.021 0.000 0.942 799 D HN 0.884 nan 8.370 nan 0.000 0.467 800 E N -0.655 119.508 120.200 -0.062 0.000 2.512 800 E HA 0.098 4.434 4.350 -0.024 0.000 0.195 800 E C -0.384 175.861 176.600 -0.592 0.000 1.083 800 E CA 0.012 56.232 56.400 -0.301 0.000 0.873 800 E CB -0.323 29.148 29.700 -0.383 0.000 0.897 800 E HN 0.178 nan 8.360 nan 0.000 0.514 801 F N 0.370 120.323 119.950 0.005 0.000 2.588 801 F HA 0.243 4.759 4.527 -0.018 0.000 0.310 801 F C 0.566 176.366 175.800 -0.001 0.000 1.082 801 F CA -1.307 56.693 58.000 -0.001 0.000 0.929 801 F CB 1.996 40.990 39.000 -0.009 0.000 1.254 801 F HN -0.256 nan 8.300 nan 0.000 0.455 802 D N 0.293 120.811 120.400 0.198 0.000 2.183 802 D HA -0.057 4.569 4.640 -0.024 0.000 0.203 802 D C 1.135 177.484 176.300 0.082 0.000 0.969 802 D CA 1.244 55.304 54.000 0.100 0.000 0.842 802 D CB -0.030 40.816 40.800 0.075 0.000 0.957 802 D HN 0.342 nan 8.370 nan 0.000 0.484 803 C N 0.610 119.960 119.300 0.083 0.000 2.294 803 C HA 0.474 4.919 4.460 -0.024 0.000 0.348 803 C C 1.895 176.910 174.990 0.042 0.000 1.355 803 C CA 0.082 59.126 59.018 0.044 0.000 1.774 803 C CB -1.002 26.743 27.740 0.009 0.000 2.259 803 C HN 0.560 nan 8.230 nan 0.000 0.570 804 G N 0.994 109.844 108.800 0.083 0.000 2.562 804 G HA2 -0.265 3.681 3.960 -0.024 0.000 0.241 804 G HA3 -0.265 3.681 3.960 -0.024 0.000 0.241 804 G C 0.253 175.199 174.900 0.076 0.000 1.120 804 G CA 0.897 46.055 45.100 0.097 0.000 0.673 804 G HN 0.494 nan 8.290 nan 0.000 0.519 805 V N 1.226 121.117 119.914 -0.038 0.000 2.667 805 V HA 0.792 4.898 4.120 -0.024 0.000 0.308 805 V C 0.600 176.512 176.094 -0.303 0.000 1.048 805 V CA -0.250 61.923 62.300 -0.211 0.000 0.928 805 V CB 1.754 33.321 31.823 -0.425 0.000 1.004 805 V HN 1.157 nan 8.190 nan 0.000 0.444 806 V N -0.184 119.514 119.914 -0.359 0.000 3.130 806 V HA 0.649 4.754 4.120 -0.024 0.000 0.310 806 V C -1.178 174.644 176.094 -0.454 0.000 1.158 806 V CA -0.927 61.142 62.300 -0.386 0.000 1.029 806 V CB 2.228 33.902 31.823 -0.249 0.000 1.057 806 V HN 0.583 nan 8.190 nan 0.000 0.436 807 F N 1.041 120.900 119.950 -0.151 0.000 2.303 807 F HA 0.534 5.054 4.527 -0.011 0.000 0.368 807 F C 0.535 176.389 175.800 0.090 0.000 1.105 807 F CA -0.206 57.765 58.000 -0.048 0.000 1.153 807 F CB 1.218 40.127 39.000 -0.151 0.000 1.362 807 F HN 0.719 nan 8.300 nan 0.000 0.511 808 E N 3.334 123.707 120.200 0.289 0.000 2.324 808 E HA 0.004 4.340 4.350 -0.024 0.000 0.271 808 E C -0.253 176.534 176.600 0.313 0.000 1.028 808 E CA -0.136 56.421 56.400 0.262 0.000 0.890 808 E CB 0.588 30.415 29.700 0.212 0.000 1.004 808 E HN 0.562 nan 8.360 nan 0.000 0.431 809 E N 3.311 123.656 120.200 0.241 0.000 2.290 809 E HA 0.247 4.582 4.350 -0.024 0.000 0.277 809 E C -1.169 175.471 176.600 0.067 0.000 1.035 809 E CA -0.573 55.841 56.400 0.024 0.000 0.873 809 E CB 0.733 30.422 29.700 -0.020 0.000 1.029 809 E HN 0.281 nan 8.360 nan 0.000 0.419 810 V N 5.358 125.324 119.914 0.087 0.000 2.555 810 V HA 0.370 4.476 4.120 -0.024 0.000 0.302 810 V C 0.594 176.746 176.094 0.097 0.000 1.038 810 V CA -0.618 61.754 62.300 0.119 0.000 0.887 810 V CB 1.691 33.620 31.823 0.177 0.000 0.991 810 V HN 0.811 nan 8.190 nan 0.000 0.434 811 R N 0.825 121.359 120.500 0.057 0.000 2.444 811 R HA 0.277 4.603 4.340 -0.024 0.000 0.201 811 R C 0.098 176.414 176.300 0.028 0.000 0.861 811 R CA 0.071 56.208 56.100 0.061 0.000 1.034 811 R CB 0.674 31.002 30.300 0.047 0.000 1.347 811 R HN 0.792 nan 8.270 nan 0.000 0.659 812 E N 1.099 121.303 120.200 0.007 0.000 2.227 812 E HA 0.065 4.401 4.350 -0.024 0.000 0.282 812 E C -0.349 176.232 176.600 -0.032 0.000 1.015 812 E CA -0.303 56.093 56.400 -0.006 0.000 0.823 812 E CB 1.339 31.038 29.700 -0.002 0.000 1.081 812 E HN 0.065 nan 8.360 nan 0.000 0.396 813 D N 2.346 122.726 120.400 -0.032 0.000 2.182 813 D HA -0.165 4.461 4.640 -0.024 0.000 0.201 813 D C 1.021 177.296 176.300 -0.043 0.000 0.986 813 D CA 1.136 55.109 54.000 -0.045 0.000 0.847 813 D CB 0.258 41.040 40.800 -0.030 0.000 0.942 813 D HN 0.430 nan 8.370 nan 0.000 0.467 814 E N 0.301 120.482 120.200 -0.031 0.000 2.435 814 E HA 0.094 4.430 4.350 -0.024 0.000 0.195 814 E C 0.579 177.157 176.600 -0.037 0.000 1.029 814 E CA -0.056 56.327 56.400 -0.028 0.000 0.865 814 E CB 0.037 29.726 29.700 -0.018 0.000 0.833 814 E HN 0.134 nan 8.360 nan 0.000 0.510 815 A N 1.663 124.456 122.820 -0.046 0.000 2.462 815 A HA 0.210 4.516 4.320 -0.024 0.000 0.243 815 A C 0.303 177.837 177.584 -0.084 0.000 1.076 815 A CA -0.233 51.772 52.037 -0.053 0.000 0.773 815 A CB 0.163 19.134 19.000 -0.048 0.000 1.010 815 A HN 0.009 nan 8.150 nan 0.000 0.493 816 I N 3.177 123.701 120.570 -0.077 0.000 2.352 816 I HA 0.158 4.314 4.170 -0.024 0.000 0.290 816 I C 0.323 176.351 176.117 -0.150 0.000 1.036 816 I CA -0.072 61.169 61.300 -0.097 0.000 1.336 816 I CB 0.299 38.264 38.000 -0.059 0.000 1.407 816 I HN 0.489 nan 8.210 nan 0.000 0.497 817 L N 8.125 129.197 121.223 -0.252 0.000 2.426 817 L HA 0.227 4.553 4.340 -0.024 0.000 0.271 817 L C -1.696 175.043 176.870 -0.219 0.000 1.169 817 L CA -1.495 53.088 54.840 -0.428 0.000 0.836 817 L CB -0.035 41.547 42.059 -0.795 0.000 1.112 817 L HN 0.384 nan 8.230 nan 0.000 0.465 818 P HA 0.090 nan 4.420 nan 0.000 0.272 818 P C -0.848 176.482 177.300 0.050 0.000 1.230 818 P CA -0.260 62.845 63.100 0.009 0.000 0.788 818 P CB 1.005 32.758 31.700 0.089 0.000 0.949 819 V N 2.643 122.609 119.914 0.087 0.000 2.384 819 V HA 0.300 4.405 4.120 -0.024 0.000 0.287 819 V C -0.235 175.969 176.094 0.184 0.000 1.020 819 V CA -0.431 61.938 62.300 0.116 0.000 0.850 819 V CB 0.747 32.605 31.823 0.059 0.000 0.987 819 V HN 0.418 nan 8.190 nan 0.000 0.436 820 F N 3.727 123.717 119.950 0.067 0.000 2.427 820 F HA 0.439 4.955 4.527 -0.018 0.000 0.346 820 F C 1.054 176.885 175.800 0.051 0.000 1.120 820 F CA -0.885 57.147 58.000 0.053 0.000 1.033 820 F CB 0.963 39.997 39.000 0.056 0.000 1.126 820 F HN 0.792 nan 8.300 nan 0.000 0.462 821 E N 4.868 124.727 120.200 -0.568 0.000 2.122 821 E HA -0.342 3.993 4.350 -0.024 0.000 0.198 821 E C 0.281 176.813 176.600 -0.112 0.000 1.352 821 E CA 1.081 57.263 56.400 -0.363 0.000 0.705 821 E CB -1.148 28.301 29.700 -0.418 0.000 1.084 821 E HN 0.877 nan 8.360 nan 0.000 0.337 822 E N -2.830 117.337 120.200 -0.055 0.000 4.174 822 E HA -0.244 4.092 4.350 -0.024 0.000 0.374 822 E C -0.034 176.592 176.600 0.043 0.000 0.582 822 E CA 1.723 58.120 56.400 -0.004 0.000 1.359 822 E CB -0.659 29.033 29.700 -0.013 0.000 1.820 822 E HN 0.488 nan 8.360 nan 0.000 0.388 823 K N 0.706 121.155 120.400 0.082 0.000 2.238 823 K HA 0.679 4.985 4.320 -0.024 0.000 0.239 823 K C -0.012 176.703 176.600 0.191 0.000 0.987 823 K CA -0.728 55.639 56.287 0.133 0.000 0.857 823 K CB 1.635 34.224 32.500 0.149 0.000 1.154 823 K HN -0.071 nan 8.250 nan 0.000 0.439 824 I N 2.696 123.394 120.570 0.213 0.000 2.307 824 I HA 0.257 4.412 4.170 -0.024 0.000 0.289 824 I C -0.489 175.864 176.117 0.392 0.000 1.021 824 I CA -0.483 60.983 61.300 0.278 0.000 1.224 824 I CB 0.568 38.704 38.000 0.227 0.000 1.376 824 I HN 0.325 nan 8.210 nan 0.000 0.470 825 I N 6.151 126.988 120.570 0.445 0.000 2.330 825 I HA 0.388 4.544 4.170 -0.024 0.000 0.286 825 I C 0.658 177.108 176.117 0.555 0.000 1.025 825 I CA -0.217 61.368 61.300 0.475 0.000 1.197 825 I CB 1.330 39.578 38.000 0.414 0.000 1.358 825 I HN 0.565 nan 8.210 nan 0.000 0.467 826 G N 5.819 114.939 108.800 0.533 0.000 2.417 826 G HA2 0.536 4.481 3.960 -0.024 0.000 0.334 826 G HA3 0.536 4.481 3.960 -0.024 0.000 0.334 826 G C -0.741 174.294 174.900 0.224 0.000 1.150 826 G CA -0.594 44.590 45.100 0.139 0.000 0.923 826 G HN 0.358 nan 8.290 nan 0.000 0.485 827 K N 1.218 121.567 120.400 -0.085 0.000 2.307 827 K HA 0.420 4.726 4.320 -0.024 0.000 0.263 827 K C -1.057 175.532 176.600 -0.019 0.000 0.973 827 K CA -0.584 55.667 56.287 -0.060 0.000 0.846 827 K CB 2.402 34.606 32.500 -0.492 0.000 1.100 827 K HN 0.219 nan 8.250 nan 0.000 0.438 828 V N 3.790 123.755 119.914 0.086 0.000 2.347 828 V HA 0.236 4.342 4.120 -0.024 0.000 0.280 828 V C -0.180 175.839 176.094 -0.126 0.000 1.021 828 V CA -0.678 61.597 62.300 -0.041 0.000 0.847 828 V CB 1.486 33.328 31.823 0.032 0.000 0.990 828 V HN 0.574 nan 8.190 nan 0.000 0.444 829 E N 3.684 123.821 120.200 -0.104 0.000 2.176 829 E HA 0.320 4.656 4.350 -0.024 0.000 0.267 829 E C -0.510 176.085 176.600 -0.009 0.000 0.893 829 E CA -0.773 55.590 56.400 -0.062 0.000 0.761 829 E CB 2.528 32.221 29.700 -0.011 0.000 1.133 829 E HN 0.549 nan 8.360 nan 0.000 0.409 830 K N 2.078 122.446 120.400 -0.053 0.000 2.401 830 K HA 0.153 4.458 4.320 -0.024 0.000 0.278 830 K C -0.301 176.159 176.600 -0.234 0.000 1.018 830 K CA -0.339 55.767 56.287 -0.302 0.000 0.981 830 K CB 0.615 32.927 32.500 -0.313 0.000 0.933 830 K HN 0.194 nan 8.250 nan 0.000 0.477 831 V N 4.866 124.613 119.914 -0.277 0.000 2.530 831 V HA 0.122 4.228 4.120 -0.024 0.000 0.282 831 V C 0.492 176.497 176.094 -0.149 0.000 1.048 831 V CA -0.160 62.037 62.300 -0.171 0.000 0.997 831 V CB 0.589 32.321 31.823 -0.151 0.000 0.987 831 V HN 1.127 nan 8.190 nan 0.000 0.477 832 D N 0.000 120.338 120.400 -0.103 0.000 6.856 832 D HA 0.000 4.626 4.640 -0.024 0.000 0.175 832 D CA 0.000 53.951 54.000 -0.082 0.000 0.868 832 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 832 D HN 0.000 nan 8.370 nan 0.000 0.683