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 3bb5_1_E DATA FIRST_RESID -1 DATA SEQUENCE QGXLYHLVXL EPEGEGAXDR IXEAXAILDG LAPELPGLTE FRHGPNRDFE DATA SEQUENCE QKSERYPYGF LCTFTDKAAL DAYAVHPTHQ RAGGXLVASC RNGADGILVV DATA SEQUENCE DLEV 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 -1 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 -1 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 -1 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 3 Y N 1.749 122.119 120.300 0.117 0.000 2.595 3 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 3 Y C 0.273 176.255 175.900 0.137 0.000 0.996 3 Y CA -0.922 57.233 58.100 0.092 0.000 1.260 3 Y CB 0.364 38.842 38.460 0.029 0.000 1.108 3 Y HN 0.417 nan 8.280 nan 0.000 0.509 4 H N 3.851 123.030 119.070 0.182 0.000 2.911 4 H HA 0.359 4.915 4.556 0.000 0.000 0.273 4 H C -1.149 174.197 175.328 0.030 0.000 1.157 4 H CA -0.451 55.686 56.048 0.147 0.000 1.402 4 H CB 0.212 30.159 29.762 0.308 0.000 1.463 4 H HN 0.539 nan 8.280 nan 0.000 0.475 5 L N 6.597 127.667 121.223 -0.255 0.000 2.282 5 L HA 0.495 4.835 4.340 0.000 0.000 0.288 5 L C -1.192 175.353 176.870 -0.541 0.000 1.033 5 L CA -0.313 54.327 54.840 -0.333 0.000 0.807 5 L CB 0.823 42.765 42.059 -0.195 0.000 1.209 5 L HN 0.457 nan 8.230 nan 0.000 0.423 9 E N 3.246 123.591 120.200 0.241 0.000 2.167 9 E HA 0.291 4.641 4.350 0.000 0.000 0.247 9 E C -2.455 174.193 176.600 0.081 0.000 0.961 9 E CA -1.781 54.695 56.400 0.127 0.000 0.797 9 E CB 0.795 30.531 29.700 0.060 0.000 1.182 9 E HN 0.193 nan 8.360 nan 0.000 0.437 10 P HA -0.052 nan 4.420 nan 0.000 0.268 10 P C -0.572 176.744 177.300 0.026 0.000 1.204 10 P CA 0.235 63.364 63.100 0.048 0.000 0.768 10 P CB 0.624 32.348 31.700 0.041 0.000 0.842 11 E N 2.430 122.642 120.200 0.020 0.000 2.220 11 E HA 0.537 4.887 4.350 0.000 0.000 0.256 11 E C -0.599 176.005 176.600 0.007 0.000 0.881 11 E CA -0.560 55.846 56.400 0.011 0.000 0.766 11 E CB 0.806 30.513 29.700 0.011 0.000 1.187 11 E HN 0.697 nan 8.360 nan 0.000 0.419 12 G N 1.547 110.349 108.800 0.003 0.000 2.362 12 G HA2 0.156 4.116 3.960 0.000 0.000 0.656 12 G HA3 0.156 4.116 3.960 0.000 0.000 0.656 12 G C -0.591 174.307 174.900 -0.002 0.000 1.376 12 G CA -0.435 44.665 45.100 0.000 0.000 0.971 12 G HN 0.575 nan 8.290 nan 0.000 0.636 13 E N -0.387 119.811 120.200 -0.003 0.000 2.328 13 E HA 0.574 4.924 4.350 0.000 0.000 0.265 13 E C 1.703 178.299 176.600 -0.007 0.000 1.057 13 E CA 1.208 57.605 56.400 -0.004 0.000 0.916 13 E CB 0.351 30.049 29.700 -0.004 0.000 0.993 13 E HN 2.709 nan 8.360 nan 0.000 0.446 14 G N 0.712 109.506 108.800 -0.010 0.000 2.175 14 G HA2 0.122 4.082 3.960 0.000 0.000 0.244 14 G HA3 0.122 4.082 3.960 0.000 0.000 0.244 14 G C 0.858 175.747 174.900 -0.018 0.000 0.982 14 G CA 0.536 45.628 45.100 -0.014 0.000 0.641 14 G HN 1.927 nan 8.290 nan 0.000 0.527 18 R N 1.035 121.506 120.500 -0.048 0.000 2.092 18 R HA 0.171 4.511 4.340 0.000 0.000 0.231 18 R C 1.409 177.674 176.300 -0.058 0.000 1.119 18 R CA 0.342 56.416 56.100 -0.043 0.000 0.970 18 R CB -0.158 30.125 30.300 -0.028 0.000 0.864 18 R HN 0.304 nan 8.270 nan 0.000 0.440 25 I N 1.112 121.652 120.570 -0.049 0.000 2.315 25 I HA -0.177 3.993 4.170 0.000 0.000 0.248 25 I C 2.272 178.329 176.117 -0.100 0.000 1.117 25 I CA 1.370 62.632 61.300 -0.063 0.000 1.404 25 I CB -0.153 37.805 38.000 -0.070 0.000 1.071 25 I HN 0.349 nan 8.210 nan 0.000 0.419 26 L N 0.024 121.158 121.223 -0.149 0.000 2.109 26 L HA -0.171 4.169 4.340 0.000 0.000 0.207 26 L C 2.142 178.831 176.870 -0.303 0.000 1.086 26 L CA 0.999 55.653 54.840 -0.309 0.000 0.760 26 L CB -0.683 41.067 42.059 -0.514 0.000 0.910 26 L HN 0.221 nan 8.230 nan 0.000 0.437 27 D N 0.499 120.889 120.400 -0.017 0.000 2.133 27 D HA -0.179 4.461 4.640 0.000 0.000 0.195 27 D C 2.090 178.406 176.300 0.026 0.000 0.997 27 D CA 1.694 55.772 54.000 0.131 0.000 0.840 27 D CB -0.352 40.565 40.800 0.194 0.000 0.947 27 D HN 0.357 nan 8.370 nan 0.000 0.452 28 G N 0.350 109.144 108.800 -0.011 0.000 2.422 28 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 28 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 28 G C 1.600 176.465 174.900 -0.058 0.000 1.140 28 G CA 0.437 45.523 45.100 -0.023 0.000 0.775 28 G HN 0.248 nan 8.290 nan 0.000 0.545 29 L N 1.010 122.167 121.223 -0.110 0.000 2.131 29 L HA 0.370 4.710 4.340 0.000 0.000 0.206 29 L C 3.046 179.827 176.870 -0.147 0.000 1.087 29 L CA 1.745 56.490 54.840 -0.159 0.000 0.767 29 L CB -0.635 41.294 42.059 -0.216 0.000 0.917 29 L HN 0.200 nan 8.230 nan 0.000 0.441 30 A N 0.683 123.409 122.820 -0.157 0.000 1.884 30 A HA -0.185 4.135 4.320 0.000 0.000 0.219 30 A C 0.032 177.578 177.584 -0.062 0.000 1.197 30 A CA 2.315 54.273 52.037 -0.132 0.000 0.637 30 A CB -2.272 16.644 19.000 -0.140 0.000 0.827 30 A HN 0.466 nan 8.150 nan 0.000 0.450 31 P HA -0.136 nan 4.420 nan 0.000 0.219 31 P C 0.797 178.086 177.300 -0.018 0.000 1.146 31 P CA 1.389 64.479 63.100 -0.017 0.000 0.808 31 P CB -0.155 31.541 31.700 -0.006 0.000 0.779 32 E N -1.007 119.172 120.200 -0.034 0.000 2.435 32 E HA 0.057 4.407 4.350 0.000 0.000 0.195 32 E C 0.393 176.983 176.600 -0.017 0.000 1.029 32 E CA 0.114 56.499 56.400 -0.025 0.000 0.865 32 E CB -0.054 29.620 29.700 -0.043 0.000 0.833 32 E HN 0.311 nan 8.360 nan 0.000 0.510 33 L N 2.984 124.194 121.223 -0.021 0.000 2.264 33 L HA 0.190 4.530 4.340 0.000 0.000 0.287 33 L C -1.610 175.281 176.870 0.036 0.000 1.039 33 L CA -1.741 53.112 54.840 0.021 0.000 0.829 33 L CB 1.149 43.236 42.059 0.048 0.000 1.211 33 L HN -0.126 nan 8.230 nan 0.000 0.427 34 P HA -0.083 nan 4.420 nan 0.000 0.219 34 P C 1.284 178.612 177.300 0.047 0.000 1.150 34 P CA 0.810 63.932 63.100 0.037 0.000 0.814 34 P CB 0.348 32.070 31.700 0.037 0.000 0.787 35 G N -0.570 108.280 108.800 0.084 0.000 2.920 35 G HA2 0.028 3.988 3.960 0.000 0.000 0.208 35 G HA3 0.028 3.988 3.960 0.000 0.000 0.208 35 G C 0.322 175.293 174.900 0.118 0.000 1.159 35 G CA -0.057 45.112 45.100 0.115 0.000 0.784 35 G HN 0.211 nan 8.290 nan 0.000 0.535 36 L N 2.558 123.803 121.223 0.037 0.000 2.302 36 L HA 0.372 4.712 4.340 0.000 0.000 0.285 36 L C 1.682 178.449 176.870 -0.170 0.000 1.090 36 L CA 0.050 54.759 54.840 -0.219 0.000 0.866 36 L CB 0.691 42.615 42.059 -0.225 0.000 1.244 36 L HN 0.072 nan 8.230 nan 0.000 0.435 37 T N 0.521 114.970 114.554 -0.176 0.000 3.067 37 T HA 0.163 4.513 4.350 0.000 0.000 0.257 37 T C 0.558 175.194 174.700 -0.107 0.000 1.105 37 T CA 0.242 62.282 62.100 -0.101 0.000 1.104 37 T CB 0.026 68.859 68.868 -0.058 0.000 0.925 37 T HN 0.585 nan 8.240 nan 0.000 0.498 38 E N -0.449 119.654 120.200 -0.161 0.000 2.347 38 E HA 0.471 4.821 4.350 0.000 0.000 0.285 38 E C -2.322 174.243 176.600 -0.058 0.000 0.925 38 E CA -0.843 55.491 56.400 -0.110 0.000 0.779 38 E CB 1.873 31.481 29.700 -0.154 0.000 1.233 38 E HN 0.189 nan 8.360 nan 0.000 0.414 39 F N 4.805 124.668 119.950 -0.145 0.000 2.536 39 F HA 0.585 5.112 4.527 -0.000 0.000 0.322 39 F C -1.351 174.437 175.800 -0.020 0.000 1.144 39 F CA -0.581 57.370 58.000 -0.082 0.000 0.924 39 F CB 0.846 39.817 39.000 -0.048 0.000 1.181 39 F HN 0.305 nan 8.300 nan 0.000 0.438 40 R N 4.478 124.655 120.500 -0.539 0.000 2.621 40 R HA 0.408 4.748 4.340 0.000 0.000 0.284 40 R C -1.409 174.601 176.300 -0.482 0.000 0.998 40 R CA -0.877 54.914 56.100 -0.515 0.000 0.895 40 R CB 1.743 31.874 30.300 -0.283 0.000 1.195 40 R HN 0.986 nan 8.270 nan 0.000 0.450 41 H N -1.822 116.964 119.070 -0.473 0.000 2.980 41 H HA 0.874 5.430 4.556 0.000 0.000 0.367 41 H C -0.304 174.850 175.328 -0.291 0.000 1.206 41 H CA -0.934 54.936 56.048 -0.297 0.000 1.126 41 H CB 2.333 31.986 29.762 -0.181 0.000 1.838 41 H HN 0.853 nan 8.280 nan 0.000 0.552 42 G N 0.109 108.632 108.800 -0.462 0.000 2.356 42 G HA2 0.372 4.332 3.960 0.000 0.000 0.294 42 G HA3 0.372 4.332 3.960 0.000 0.000 0.294 42 G C -3.348 171.053 174.900 -0.831 0.000 1.423 42 G CA -1.260 43.538 45.100 -0.503 0.000 0.806 42 G HN 0.621 nan 8.290 nan 0.000 0.527 43 P HA 0.173 nan 4.420 nan 0.000 0.271 43 P C -0.722 176.475 177.300 -0.172 0.000 1.218 43 P CA -0.356 62.664 63.100 -0.134 0.000 0.780 43 P CB 0.966 32.706 31.700 0.068 0.000 0.901 44 N N 2.682 121.310 118.700 -0.120 0.000 2.415 44 N HA 0.047 4.787 4.740 0.000 0.000 0.246 44 N C 1.000 176.400 175.510 -0.184 0.000 1.078 44 N CA -0.201 52.769 53.050 -0.134 0.000 0.942 44 N CB 0.155 38.604 38.487 -0.063 0.000 1.140 44 N HN 0.107 nan 8.380 nan 0.000 0.501 45 R N 1.597 121.902 120.500 -0.325 0.000 2.193 45 R HA -0.037 4.303 4.340 0.000 0.000 0.213 45 R C -0.273 175.590 176.300 -0.729 0.000 1.055 45 R CA 0.181 55.920 56.100 -0.601 0.000 0.995 45 R CB -0.815 28.860 30.300 -1.041 0.000 0.893 45 R HN 0.685 nan 8.270 nan 0.000 0.459 46 D N 0.276 120.380 120.400 -0.493 0.000 2.890 46 D HA -0.202 4.438 4.640 0.000 0.000 0.226 46 D C 0.013 176.174 176.300 -0.232 0.000 1.207 46 D CA 0.201 54.045 54.000 -0.259 0.000 0.764 46 D CB -1.127 39.591 40.800 -0.136 0.000 0.948 46 D HN 0.072 nan 8.370 nan 0.000 0.404 47 F N 0.432 120.384 119.950 0.005 0.000 2.365 47 F HA 0.008 4.535 4.527 0.000 0.000 0.300 47 F C 2.257 178.059 175.800 0.004 0.000 1.090 47 F CA 0.942 58.944 58.000 0.003 0.000 1.408 47 F CB -0.032 38.967 39.000 -0.001 0.000 1.060 47 F HN 0.271 nan 8.300 nan 0.000 0.534 48 E N -0.185 120.107 120.200 0.153 0.000 2.479 48 E HA -0.006 4.344 4.350 0.000 0.000 0.193 48 E C 0.174 176.803 176.600 0.049 0.000 1.049 48 E CA 0.052 56.507 56.400 0.090 0.000 0.870 48 E CB -0.018 29.727 29.700 0.075 0.000 0.944 48 E HN 0.324 nan 8.360 nan 0.000 0.492 49 Q N 0.083 119.900 119.800 0.028 0.000 2.463 49 Q HA -0.219 4.121 4.340 0.000 0.000 0.299 49 Q C -0.149 175.857 176.000 0.011 0.000 1.353 49 Q CA 0.787 56.596 55.803 0.009 0.000 0.828 49 Q CB -1.748 26.998 28.738 0.014 0.000 1.157 49 Q HN 0.307 nan 8.270 nan 0.000 0.436 50 K N 0.148 120.558 120.400 0.016 0.000 2.537 50 K HA 0.172 4.492 4.320 0.000 0.000 0.206 50 K C 0.338 176.959 176.600 0.036 0.000 1.041 50 K CA 0.646 56.947 56.287 0.023 0.000 1.090 50 K CB 0.885 33.403 32.500 0.029 0.000 0.833 50 K HN 0.337 nan 8.250 nan 0.000 0.493 51 S N -2.149 113.569 115.700 0.030 0.000 2.586 51 S HA 0.084 4.554 4.470 0.000 0.000 0.218 51 S C 0.826 175.437 174.600 0.019 0.000 0.761 51 S CA -0.046 58.199 58.200 0.073 0.000 0.999 51 S CB 0.159 63.437 63.200 0.129 0.000 1.634 51 S HN 0.209 nan 8.310 nan 0.000 0.482 52 E N 2.218 122.397 120.200 -0.035 0.000 2.204 52 E HA -0.038 4.312 4.350 0.000 0.000 0.195 52 E C 1.792 178.327 176.600 -0.109 0.000 0.990 52 E CA 1.325 57.692 56.400 -0.055 0.000 0.821 52 E CB -0.687 28.984 29.700 -0.049 0.000 0.750 52 E HN 0.680 nan 8.360 nan 0.000 0.477 53 R N -1.371 118.990 120.500 -0.232 0.000 2.170 53 R HA -0.110 4.230 4.340 0.000 0.000 0.242 53 R C -0.100 175.934 176.300 -0.443 0.000 1.145 53 R CA 1.268 57.102 56.100 -0.444 0.000 0.984 53 R CB -0.201 29.611 30.300 -0.814 0.000 0.869 53 R HN 0.530 nan 8.270 nan 0.000 0.455 54 Y N -0.273 120.027 120.300 -0.001 0.000 2.863 54 Y HA 0.298 4.848 4.550 0.000 0.000 0.348 54 Y C -1.762 174.146 175.900 0.013 0.000 1.028 54 Y CA -2.920 55.185 58.100 0.008 0.000 1.213 54 Y CB 1.550 40.003 38.460 -0.011 0.000 1.120 54 Y HN 0.051 nan 8.280 nan 0.000 0.598 55 P HA -0.094 nan 4.420 nan 0.000 0.229 55 P C -0.415 176.999 177.300 0.191 0.000 1.160 55 P CA 1.149 64.326 63.100 0.127 0.000 0.777 55 P CB 0.672 32.438 31.700 0.110 0.000 0.814 56 Y N -0.580 119.771 120.300 0.085 0.000 2.534 56 Y HA 0.587 5.137 4.550 0.000 0.000 0.345 56 Y C -0.021 175.935 175.900 0.093 0.000 1.031 56 Y CA -0.226 57.927 58.100 0.089 0.000 1.022 56 Y CB 2.069 40.592 38.460 0.104 0.000 1.292 56 Y HN -0.034 nan 8.280 nan 0.000 0.459 57 G N 2.270 110.965 108.800 -0.176 0.000 2.554 57 G HA2 0.577 4.537 3.960 0.000 0.000 0.306 57 G HA3 0.577 4.537 3.960 0.000 0.000 0.306 57 G C -2.078 172.843 174.900 0.035 0.000 1.320 57 G CA -0.422 44.667 45.100 -0.018 0.000 0.800 57 G HN 0.860 nan 8.290 nan 0.000 0.481 58 F N -2.180 117.746 119.950 -0.041 0.000 2.711 58 F HA 0.882 5.409 4.527 -0.000 0.000 0.313 58 F C -1.922 173.853 175.800 -0.042 0.000 1.141 58 F CA -1.467 56.504 58.000 -0.049 0.000 0.941 58 F CB 1.917 40.964 39.000 0.079 0.000 1.349 58 F HN 0.598 nan 8.300 nan 0.000 0.464 59 L N 1.855 123.176 121.223 0.162 0.000 2.409 59 L HA 0.746 5.086 4.340 0.000 0.000 0.272 59 L C -1.511 175.452 176.870 0.156 0.000 0.980 59 L CA -0.239 54.632 54.840 0.051 0.000 0.826 59 L CB 1.742 43.737 42.059 -0.107 0.000 1.268 59 L HN 1.002 nan 8.230 nan 0.000 0.407 60 C N 2.302 121.689 119.300 0.145 0.000 2.322 60 C HA 0.672 5.132 4.460 0.000 0.000 0.324 60 C C 0.275 175.005 174.990 -0.433 0.000 1.284 60 C CA -0.572 58.351 59.018 -0.159 0.000 1.606 60 C CB 1.016 28.568 27.740 -0.314 0.000 2.251 60 C HN 0.802 nan 8.230 nan 0.000 0.502 61 T N 3.916 118.127 114.554 -0.571 0.000 2.733 61 T HA 0.519 4.869 4.350 0.000 0.000 0.294 61 T C -0.629 173.743 174.700 -0.546 0.000 0.956 61 T CA 0.157 61.966 62.100 -0.485 0.000 0.987 61 T CB 0.030 68.626 68.868 -0.453 0.000 0.920 61 T HN 0.383 nan 8.240 nan 0.000 0.470 62 F N 1.522 121.464 119.950 -0.013 0.000 2.480 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.329 62 F C 2.011 177.828 175.800 0.029 0.000 1.091 62 F CA -1.082 56.905 58.000 -0.021 0.000 0.972 62 F CB 1.520 40.485 39.000 -0.058 0.000 1.150 62 F HN 0.601 nan 8.300 nan 0.000 0.467 63 T N -2.179 112.492 114.554 0.194 0.000 2.777 63 T HA -0.012 4.338 4.350 0.000 0.000 0.266 63 T C 0.029 174.801 174.700 0.119 0.000 1.040 63 T CA 1.572 63.748 62.100 0.127 0.000 1.141 63 T CB -0.427 68.494 68.868 0.088 0.000 0.868 63 T HN 0.638 nan 8.240 nan 0.000 0.444 64 D N -1.007 119.466 120.400 0.121 0.000 2.677 64 D HA 0.363 5.003 4.640 0.000 0.000 0.298 64 D C 0.484 176.799 176.300 0.026 0.000 1.250 64 D CA -0.971 53.071 54.000 0.069 0.000 0.888 64 D CB 1.058 41.884 40.800 0.043 0.000 1.397 64 D HN -0.061 nan 8.370 nan 0.000 0.461 65 K N 0.146 120.542 120.400 -0.006 0.000 2.097 65 K HA 0.071 4.391 4.320 0.000 0.000 0.206 65 K C 1.784 178.331 176.600 -0.090 0.000 1.049 65 K CA 2.002 58.254 56.287 -0.057 0.000 0.933 65 K CB -0.809 31.672 32.500 -0.033 0.000 0.717 65 K HN 0.453 nan 8.250 nan 0.000 0.442 66 A N 0.533 123.326 122.820 -0.046 0.000 1.933 66 A HA -0.054 4.266 4.320 0.000 0.000 0.218 66 A C 2.372 179.924 177.584 -0.052 0.000 1.175 66 A CA 1.961 53.974 52.037 -0.040 0.000 0.628 66 A CB -1.003 17.991 19.000 -0.010 0.000 0.814 66 A HN 0.441 nan 8.150 nan 0.000 0.444 67 A N -0.561 122.239 122.820 -0.034 0.000 1.930 67 A HA 0.032 4.352 4.320 0.000 0.000 0.217 67 A C 2.087 179.527 177.584 -0.240 0.000 1.175 67 A CA 1.618 53.661 52.037 0.010 0.000 0.627 67 A CB -0.553 18.553 19.000 0.177 0.000 0.815 67 A HN 0.700 nan 8.150 nan 0.000 0.443 68 L N 0.310 121.177 121.223 -0.593 0.000 2.046 68 L HA -0.164 4.176 4.340 0.000 0.000 0.208 68 L C 1.509 178.085 176.870 -0.491 0.000 1.077 68 L CA 2.564 56.747 54.840 -1.096 0.000 0.747 68 L CB -0.837 40.710 42.059 -0.852 0.000 0.896 68 L HN 0.331 nan 8.230 nan 0.000 0.432 69 D N -0.028 120.217 120.400 -0.259 0.000 2.117 69 D HA -0.117 4.523 4.640 0.000 0.000 0.198 69 D C 2.221 178.471 176.300 -0.082 0.000 0.982 69 D CA 1.517 55.435 54.000 -0.136 0.000 0.828 69 D CB -0.252 40.497 40.800 -0.085 0.000 0.967 69 D HN 0.495 nan 8.370 nan 0.000 0.464 70 A N 0.403 123.193 122.820 -0.050 0.000 1.877 70 A HA -0.231 4.089 4.320 0.000 0.000 0.216 70 A C 2.219 179.843 177.584 0.067 0.000 1.186 70 A CA 1.538 53.589 52.037 0.022 0.000 0.620 70 A CB -1.184 17.846 19.000 0.050 0.000 0.822 70 A HN 0.393 nan 8.150 nan 0.000 0.443 71 Y N 0.676 120.905 120.300 -0.118 0.000 2.128 71 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 71 Y C 2.570 178.313 175.900 -0.261 0.000 1.154 71 Y CA 1.526 59.540 58.100 -0.143 0.000 1.149 71 Y CB -0.579 37.795 38.460 -0.143 0.000 0.976 71 Y HN 0.308 nan 8.280 nan 0.000 0.505 72 A N 0.378 122.988 122.820 -0.349 0.000 1.865 72 A HA -0.218 4.102 4.320 0.000 0.000 0.217 72 A C 2.308 179.864 177.584 -0.046 0.000 1.191 72 A CA 3.003 54.824 52.037 -0.360 0.000 0.623 72 A CB -1.663 17.256 19.000 -0.135 0.000 0.826 72 A HN 0.722 nan 8.150 nan 0.000 0.444 73 V N -3.321 116.577 119.914 -0.026 0.000 2.871 73 V HA -0.009 4.111 4.120 0.000 0.000 0.256 73 V C 1.236 177.341 176.094 0.018 0.000 1.082 73 V CA 0.978 63.283 62.300 0.008 0.000 1.105 73 V CB -1.377 30.438 31.823 -0.014 0.000 0.713 73 V HN 0.616 nan 8.190 nan 0.000 0.473 74 H N 3.370 122.417 119.070 -0.039 0.000 3.167 74 H HA 0.041 4.597 4.556 -0.000 0.000 0.306 74 H C -1.364 173.951 175.328 -0.022 0.000 0.965 74 H CA -0.448 55.584 56.048 -0.026 0.000 1.408 74 H CB 1.625 31.370 29.762 -0.028 0.000 1.406 74 H HN 0.236 nan 8.280 nan 0.000 0.576 75 P HA -0.128 nan 4.420 nan 0.000 0.216 75 P C 1.289 178.613 177.300 0.039 0.000 1.150 75 P CA 1.357 64.403 63.100 -0.091 0.000 0.837 75 P CB 0.179 31.782 31.700 -0.162 0.000 0.786 76 T N -1.345 113.365 114.554 0.259 0.000 2.904 76 T HA -0.151 4.199 4.350 0.000 0.000 0.267 76 T C 1.801 176.522 174.700 0.035 0.000 1.059 76 T CA 0.933 63.125 62.100 0.154 0.000 1.137 76 T CB -0.933 68.035 68.868 0.167 0.000 0.879 76 T HN 0.327 nan 8.240 nan 0.000 0.467 77 H N 1.557 120.621 119.070 -0.010 0.000 2.321 77 H HA -0.052 4.504 4.556 0.000 0.000 0.300 77 H C 2.129 177.373 175.328 -0.141 0.000 1.087 77 H CA 1.450 57.376 56.048 -0.203 0.000 1.319 77 H CB -0.040 29.434 29.762 -0.481 0.000 1.379 77 H HN 0.365 nan 8.280 nan 0.000 0.501 78 Q N 0.429 120.037 119.800 -0.320 0.000 2.152 78 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 78 Q C 2.613 178.471 176.000 -0.238 0.000 0.985 78 Q CA 1.527 57.155 55.803 -0.292 0.000 0.863 78 Q CB -0.248 28.426 28.738 -0.106 0.000 0.904 78 Q HN 0.491 nan 8.270 nan 0.000 0.422 79 R N 0.547 120.949 120.500 -0.163 0.000 2.073 79 R HA -0.134 4.206 4.340 0.000 0.000 0.234 79 R C 2.247 178.467 176.300 -0.133 0.000 1.134 79 R CA 1.387 57.418 56.100 -0.114 0.000 0.952 79 R CB -0.305 29.952 30.300 -0.072 0.000 0.850 79 R HN 0.206 nan 8.270 nan 0.000 0.433 80 A N 0.368 123.084 122.820 -0.172 0.000 1.883 80 A HA -0.080 4.240 4.320 0.000 0.000 0.217 80 A C 2.430 179.917 177.584 -0.161 0.000 1.186 80 A CA 1.757 53.700 52.037 -0.157 0.000 0.624 80 A CB -1.458 17.445 19.000 -0.161 0.000 0.822 80 A HN 0.620 nan 8.150 nan 0.000 0.444 81 G N -0.308 108.300 108.800 -0.319 0.000 2.440 81 G HA2 0.141 4.101 3.960 0.000 0.000 0.218 81 G HA3 0.141 4.101 3.960 0.000 0.000 0.218 81 G C 1.031 175.880 174.900 -0.085 0.000 1.154 81 G CA 1.049 46.020 45.100 -0.215 0.000 0.767 81 G HN 0.864 nan 8.290 nan 0.000 0.552 85 V N 1.315 121.262 119.914 0.054 0.000 2.287 85 V HA -0.260 3.860 4.120 0.000 0.000 0.248 85 V C 2.593 178.708 176.094 0.034 0.000 1.053 85 V CA 2.486 64.814 62.300 0.047 0.000 1.027 85 V CB -0.647 31.197 31.823 0.035 0.000 0.646 85 V HN 0.490 nan 8.190 nan 0.000 0.447 86 A N -0.818 122.014 122.820 0.020 0.000 2.172 86 A HA -0.097 4.223 4.320 0.000 0.000 0.216 86 A C 2.264 179.857 177.584 0.015 0.000 1.154 86 A CA 1.636 53.681 52.037 0.013 0.000 0.701 86 A CB -0.344 18.658 19.000 0.003 0.000 0.789 86 A HN 0.521 nan 8.150 nan 0.000 0.465 87 S N -1.571 114.142 115.700 0.023 0.000 2.548 87 S HA 0.117 4.587 4.470 0.000 0.000 0.215 87 S C 0.386 175.006 174.600 0.034 0.000 0.976 87 S CA -0.145 58.068 58.200 0.022 0.000 0.908 87 S CB -0.261 62.952 63.200 0.021 0.000 0.781 87 S HN 0.588 nan 8.310 nan 0.000 0.519 88 C N 1.836 121.162 119.300 0.045 0.000 2.454 88 C HA 0.552 5.012 4.460 0.000 0.000 0.336 88 C C 0.670 175.685 174.990 0.041 0.000 1.189 88 C CA -1.369 57.682 59.018 0.055 0.000 1.877 88 C CB 0.923 28.711 27.740 0.080 0.000 2.348 88 C HN 0.454 nan 8.230 nan 0.000 0.508 89 R N 2.050 122.573 120.500 0.038 0.000 2.458 89 R HA 0.046 4.386 4.340 0.000 0.000 0.303 89 R C 0.596 176.913 176.300 0.029 0.000 1.013 89 R CA 0.994 57.109 56.100 0.025 0.000 1.026 89 R CB -0.470 29.838 30.300 0.013 0.000 0.948 89 R HN 0.880 nan 8.270 nan 0.000 0.417 90 N N 2.624 121.337 118.700 0.022 0.000 2.741 90 N HA -0.263 4.477 4.740 0.000 0.000 0.251 90 N C 0.543 176.071 175.510 0.029 0.000 1.112 90 N CA 0.780 53.844 53.050 0.023 0.000 0.750 90 N CB -0.968 37.533 38.487 0.022 0.000 1.119 90 N HN 1.051 nan 8.380 nan 0.000 0.561 91 G N 0.027 108.846 108.800 0.032 0.000 2.561 91 G HA2 -0.325 3.635 3.960 0.000 0.000 0.289 91 G HA3 -0.325 3.635 3.960 0.000 0.000 0.289 91 G C 1.054 175.983 174.900 0.048 0.000 1.169 91 G CA 1.085 46.207 45.100 0.036 0.000 0.980 91 G HN 1.056 nan 8.290 nan 0.000 0.550 92 A N -0.671 122.177 122.820 0.046 0.000 2.019 92 A HA 0.092 4.412 4.320 0.000 0.000 0.219 92 A C 1.873 179.491 177.584 0.057 0.000 1.164 92 A CA 2.493 54.562 52.037 0.055 0.000 0.644 92 A CB -0.469 18.560 19.000 0.049 0.000 0.805 92 A HN 0.615 nan 8.150 nan 0.000 0.449 93 D N -0.358 120.073 120.400 0.051 0.000 2.348 93 D HA 0.019 4.659 4.640 0.000 0.000 0.216 93 D C 1.512 177.854 176.300 0.070 0.000 0.970 93 D CA 1.104 55.136 54.000 0.053 0.000 0.889 93 D CB -0.268 40.556 40.800 0.041 0.000 0.912 93 D HN 0.436 nan 8.370 nan 0.000 0.524 94 G N -0.016 108.830 108.800 0.078 0.000 3.523 94 G HA2 0.303 4.263 3.960 0.000 0.000 0.270 94 G HA3 0.303 4.263 3.960 0.000 0.000 0.270 94 G C 0.284 175.277 174.900 0.155 0.000 1.134 94 G CA -0.220 44.942 45.100 0.104 0.000 0.825 94 G HN 0.144 nan 8.290 nan 0.000 0.534 95 I N 1.035 121.680 120.570 0.125 0.000 2.439 95 I HA 0.274 4.444 4.170 0.000 0.000 0.285 95 I C -1.112 175.022 176.117 0.029 0.000 1.021 95 I CA -0.926 60.426 61.300 0.087 0.000 1.091 95 I CB 2.405 40.449 38.000 0.074 0.000 1.242 95 I HN -0.117 nan 8.210 nan 0.000 0.439 96 L N 8.770 129.947 121.223 -0.077 0.000 2.265 96 L HA 0.483 4.823 4.340 0.000 0.000 0.288 96 L C -0.688 176.054 176.870 -0.213 0.000 1.058 96 L CA -0.024 54.714 54.840 -0.170 0.000 0.809 96 L CB 1.155 42.975 42.059 -0.398 0.000 1.179 96 L HN 0.319 nan 8.230 nan 0.000 0.429 97 V N 6.324 126.154 119.914 -0.140 0.000 2.350 97 V HA 0.462 4.582 4.120 0.000 0.000 0.285 97 V C -0.232 175.786 176.094 -0.126 0.000 1.014 97 V CA -0.658 61.539 62.300 -0.171 0.000 0.831 97 V CB 1.581 33.359 31.823 -0.075 0.000 1.000 97 V HN 0.517 nan 8.190 nan 0.000 0.433 98 V N 3.744 123.557 119.914 -0.168 0.000 2.483 98 V HA 0.537 4.657 4.120 0.000 0.000 0.295 98 V C -0.504 175.575 176.094 -0.025 0.000 1.035 98 V CA -0.516 61.734 62.300 -0.083 0.000 0.896 98 V CB 2.100 33.868 31.823 -0.091 0.000 0.986 98 V HN 0.830 nan 8.190 nan 0.000 0.447 99 D N 4.725 125.153 120.400 0.046 0.000 2.412 99 D HA 0.341 4.981 4.640 0.000 0.000 0.276 99 D C -0.465 175.888 176.300 0.089 0.000 1.196 99 D CA -0.139 53.933 54.000 0.120 0.000 0.905 99 D CB 1.551 42.436 40.800 0.142 0.000 1.081 99 D HN 0.317 nan 8.370 nan 0.000 0.502 100 L N 1.232 122.513 121.223 0.096 0.000 2.319 100 L HA 0.199 4.539 4.340 0.000 0.000 0.280 100 L C 0.918 177.806 176.870 0.029 0.000 1.099 100 L CA -0.107 54.759 54.840 0.043 0.000 0.828 100 L CB 0.958 43.027 42.059 0.016 0.000 1.150 100 L HN 0.161 nan 8.230 nan 0.000 0.442 101 E N 3.998 124.196 120.200 -0.003 0.000 2.089 101 E HA 0.410 4.760 4.350 0.000 0.000 0.284 101 E C -0.806 175.747 176.600 -0.079 0.000 1.023 101 E CA -0.518 55.872 56.400 -0.017 0.000 0.819 101 E CB 0.956 30.656 29.700 -0.000 0.000 1.076 101 E HN 0.439 nan 8.360 nan 0.000 0.396 102 V N 0.000 119.828 119.914 -0.143 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.165 62.300 -0.226 0.000 1.235 102 V CB 0.000 31.520 31.823 -0.505 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556