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 3ofr_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 1.918 123.140 121.223 -0.001 0.000 2.622 3 L HA 0.028 4.368 4.340 0.000 0.000 0.233 3 L C 0.177 177.046 176.870 -0.001 0.000 1.156 3 L CA 1.642 56.481 54.840 -0.001 0.000 0.866 3 L CB -0.175 41.883 42.059 -0.001 0.000 0.980 3 L HN 0.359 nan 8.230 nan 0.000 0.448 4 N N -2.806 115.893 118.700 -0.001 0.000 2.475 4 N HA 0.005 4.745 4.740 0.000 0.000 0.272 4 N C 0.311 175.820 175.510 -0.001 0.000 1.482 4 N CA 0.217 53.266 53.050 -0.001 0.000 0.863 4 N CB 0.498 38.984 38.487 -0.001 0.000 1.400 4 N HN -0.055 nan 8.380 nan 0.000 0.489 5 T N -1.884 112.670 114.554 -0.001 0.000 3.332 5 T HA 0.284 4.634 4.350 0.000 0.000 0.304 5 T C -0.429 174.271 174.700 -0.001 0.000 0.971 5 T CA -0.419 61.681 62.100 -0.001 0.000 0.954 5 T CB -0.388 68.480 68.868 -0.001 0.000 1.175 5 T HN 0.140 nan 8.240 nan 0.000 0.519 6 L N 0.486 121.708 121.223 -0.001 0.000 2.356 6 L HA 0.970 5.310 4.340 0.000 0.000 0.277 6 L C -0.239 176.630 176.870 -0.001 0.000 0.996 6 L CA -1.224 53.615 54.840 -0.001 0.000 0.822 6 L CB 1.692 43.751 42.059 -0.001 0.000 1.256 6 L HN 0.199 nan 8.230 nan 0.000 0.413 7 S N 1.059 116.759 115.700 -0.001 0.000 2.600 7 S HA 0.928 5.398 4.470 0.000 0.000 0.300 7 S C -2.355 172.245 174.600 -0.001 0.000 1.087 7 S CA -0.990 57.210 58.200 -0.001 0.000 0.965 7 S CB 1.277 64.476 63.200 -0.001 0.000 1.089 7 S HN 0.774 nan 8.310 nan 0.000 0.496 8 P HA 0.470 nan 4.420 nan 0.000 0.281 8 P C -0.318 176.981 177.300 -0.001 0.000 1.249 8 P CA -0.412 62.688 63.100 -0.001 0.000 0.810 8 P CB 0.660 32.359 31.700 -0.001 0.000 1.008 9 A N 1.786 124.605 122.820 -0.001 0.000 2.598 9 A HA -0.041 4.279 4.320 0.000 0.000 0.239 9 A C 0.714 178.298 177.584 -0.001 0.000 1.032 9 A CA 0.128 52.164 52.037 -0.001 0.000 0.760 9 A CB -0.566 18.433 19.000 -0.001 0.000 0.946 9 A HN 0.662 nan 8.150 nan 0.000 0.512 10 E N 1.989 122.189 120.200 -0.001 0.000 2.608 10 E HA 0.279 4.629 4.350 0.000 0.000 0.259 10 E C 1.342 177.942 176.600 -0.001 0.000 0.951 10 E CA 1.555 57.954 56.400 -0.001 0.000 0.945 10 E CB -0.215 29.485 29.700 -0.001 0.000 0.916 10 E HN 1.853 nan 8.360 nan 0.000 0.477 11 G N 3.203 112.002 108.800 -0.001 0.000 2.168 11 G HA2 -0.342 3.618 3.960 0.000 0.000 0.257 11 G HA3 -0.342 3.618 3.960 0.000 0.000 0.257 11 G C 0.796 175.695 174.900 -0.001 0.000 0.997 11 G CA 1.228 46.327 45.100 -0.001 0.000 0.708 11 G HN 0.964 nan 8.290 nan 0.000 0.520 12 S N -1.679 114.020 115.700 -0.001 0.000 2.502 12 S HA 0.314 4.784 4.470 0.000 0.000 0.215 12 S C 1.099 175.699 174.600 -0.001 0.000 1.009 12 S CA 0.570 58.769 58.200 -0.001 0.000 0.908 12 S CB 0.363 63.562 63.200 -0.001 0.000 0.801 12 S HN 0.207 nan 8.310 nan 0.000 0.505 13 K N 2.277 122.676 120.400 -0.002 0.000 3.205 13 K HA 0.307 4.627 4.320 0.000 0.000 0.202 13 K C -0.501 176.098 176.600 -0.002 0.000 1.160 13 K CA -0.168 56.118 56.287 -0.002 0.000 0.995 13 K CB 0.874 33.373 32.500 -0.002 0.000 1.041 13 K HN 0.441 nan 8.250 nan 0.000 0.507 14 K N 0.946 121.345 120.400 -0.002 0.000 2.518 14 K HA 0.055 4.375 4.320 0.000 0.000 0.276 14 K C 0.484 177.083 176.600 -0.002 0.000 0.974 14 K CA 0.088 56.374 56.287 -0.002 0.000 0.986 14 K CB 0.579 33.078 32.500 -0.002 0.000 0.901 14 K HN 0.290 nan 8.250 nan 0.000 0.497 15 A N 2.763 125.582 122.820 -0.002 0.000 2.227 15 A HA 0.395 4.715 4.320 0.000 0.000 0.279 15 A C 0.482 178.064 177.584 -0.003 0.000 1.367 15 A CA 0.376 52.411 52.037 -0.003 0.000 0.824 15 A CB -0.263 18.735 19.000 -0.002 0.000 1.214 15 A HN 0.845 nan 8.150 nan 0.000 0.514 16 G N -1.380 107.418 108.800 -0.003 0.000 2.682 16 G HA2 0.517 4.477 3.960 0.000 0.000 0.300 16 G HA3 0.517 4.477 3.960 0.000 0.000 0.300 16 G C -1.023 173.875 174.900 -0.005 0.000 1.391 16 G CA -0.774 44.324 45.100 -0.004 0.000 0.990 16 G HN 0.667 nan 8.290 nan 0.000 0.501 17 K N 0.615 121.012 120.400 -0.005 0.000 2.448 17 K HA 0.209 4.529 4.320 0.000 0.000 0.278 17 K C 1.018 177.614 176.600 -0.007 0.000 1.009 17 K CA 0.342 56.625 56.287 -0.006 0.000 0.995 17 K CB 1.154 33.650 32.500 -0.007 0.000 0.917 17 K HN 0.517 nan 8.250 nan 0.000 0.481 18 R N 1.909 122.405 120.500 -0.007 0.000 2.191 18 R HA 0.257 4.597 4.340 0.000 0.000 0.187 18 R C -0.322 175.973 176.300 -0.009 0.000 1.078 18 R CA -0.090 56.006 56.100 -0.007 0.000 1.139 18 R CB -0.001 30.296 30.300 -0.006 0.000 1.120 18 R HN 0.669 nan 8.270 nan 0.000 0.536 19 L N -0.444 120.773 121.223 -0.009 0.000 0.616 19 L HA -0.208 4.132 4.340 0.000 0.000 0.357 19 L C 0.087 176.949 176.870 -0.013 0.000 1.004 19 L CA 0.480 55.312 54.840 -0.012 0.000 1.223 19 L CB -0.353 41.698 42.059 -0.014 0.000 0.132 19 L HN 0.569 nan 8.230 nan 0.000 0.117 20 G N 2.748 111.539 108.800 -0.015 0.000 2.143 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 20 G C 0.210 175.105 174.900 -0.009 0.000 0.991 20 G CA 0.393 45.485 45.100 -0.014 0.000 0.689 20 G HN 0.891 nan 8.290 nan 0.000 0.522 21 R N 0.329 120.824 120.500 -0.008 0.000 3.220 21 R HA 0.564 4.904 4.340 0.000 0.000 0.324 21 R C 0.935 177.233 176.300 -0.004 0.000 1.283 21 R CA 0.037 56.134 56.100 -0.006 0.000 1.387 21 R CB -0.078 30.219 30.300 -0.005 0.000 1.413 21 R HN 1.751 nan 8.270 nan 0.000 0.610 22 G N 0.264 109.062 108.800 -0.004 0.000 2.730 22 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 22 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 22 G C 0.852 175.751 174.900 -0.001 0.000 1.343 22 G CA -0.562 44.537 45.100 -0.002 0.000 0.826 22 G HN 0.262 nan 8.290 nan 0.000 0.582 23 I N 1.513 122.083 120.570 0.001 0.000 2.179 23 I HA -0.064 4.106 4.170 0.000 0.000 0.242 23 I C 3.054 179.172 176.117 0.001 0.000 1.088 23 I CA 2.156 63.457 61.300 0.002 0.000 1.357 23 I CB -0.500 37.502 38.000 0.005 0.000 1.051 23 I HN 0.800 nan 8.210 nan 0.000 0.409 24 G N 0.567 109.368 108.800 0.001 0.000 2.476 24 G HA2 -0.368 3.592 3.960 0.000 0.000 0.218 24 G HA3 -0.368 3.592 3.960 0.000 0.000 0.218 24 G C 1.799 176.698 174.900 -0.001 0.000 1.164 24 G CA 1.349 46.449 45.100 0.001 0.000 0.768 24 G HN 0.514 nan 8.290 nan 0.000 0.560 25 S N 0.054 115.753 115.700 -0.002 0.000 2.392 25 S HA 0.107 4.577 4.470 0.000 0.000 0.232 25 S C 2.164 176.762 174.600 -0.003 0.000 1.041 25 S CA 1.991 60.189 58.200 -0.003 0.000 1.026 25 S CB -0.491 62.706 63.200 -0.004 0.000 0.845 25 S HN 1.827 nan 8.310 nan 0.000 0.465 26 G N 0.414 109.212 108.800 -0.003 0.000 2.604 26 G HA2 -0.161 3.799 3.960 0.000 0.000 0.205 26 G HA3 -0.161 3.799 3.960 0.000 0.000 0.205 26 G C -0.347 174.548 174.900 -0.008 0.000 1.186 26 G CA -0.143 44.954 45.100 -0.004 0.000 0.753 26 G HN 0.744 nan 8.290 nan 0.000 0.526 27 L N 1.993 123.210 121.223 -0.010 0.000 2.301 27 L HA 0.822 5.162 4.340 0.000 0.000 0.278 27 L C 0.536 177.396 176.870 -0.017 0.000 1.022 27 L CA -0.181 54.649 54.840 -0.016 0.000 0.854 27 L CB 1.069 43.118 42.059 -0.016 0.000 1.226 27 L HN 0.868 nan 8.230 nan 0.000 0.429 28 G N 1.595 110.383 108.800 -0.020 0.000 2.742 28 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 28 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 28 G C -1.130 173.757 174.900 -0.023 0.000 1.436 28 G CA -0.953 44.136 45.100 -0.018 0.000 0.928 28 G HN 0.682 nan 8.290 nan 0.000 0.520 29 K N 0.575 120.962 120.400 -0.022 0.000 6.478 29 K HA -0.161 4.159 4.320 0.000 0.000 0.706 29 K C 0.709 177.270 176.600 -0.065 0.000 2.136 29 K CA 2.055 58.324 56.287 -0.029 0.000 1.616 29 K CB -1.133 31.360 32.500 -0.011 0.000 1.834 29 K HN 2.640 nan 8.250 nan 0.000 0.304 30 T N 0.388 114.896 114.554 -0.077 0.000 7.058 30 T HA -0.217 4.133 4.350 0.000 0.000 0.289 30 T C 1.572 176.219 174.700 -0.088 0.000 2.142 30 T CA 2.017 64.044 62.100 -0.120 0.000 3.531 30 T CB -2.476 66.233 68.868 -0.264 0.000 1.423 30 T HN 2.470 nan 8.240 nan 0.000 1.040 31 G N 1.858 110.622 108.800 -0.061 0.000 2.359 31 G HA2 0.258 4.218 3.960 0.000 0.000 0.278 31 G HA3 0.258 4.218 3.960 0.000 0.000 0.278 31 G C 1.886 176.760 174.900 -0.043 0.000 0.872 31 G CA 0.928 46.003 45.100 -0.042 0.000 1.185 31 G HN 2.494 nan 8.290 nan 0.000 0.474 32 G N -0.036 108.734 108.800 -0.051 0.000 2.225 32 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 32 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 32 G C 1.064 175.939 174.900 -0.042 0.000 1.024 32 G CA 1.089 46.164 45.100 -0.042 0.000 0.784 32 G HN 1.632 nan 8.290 nan 0.000 0.507 33 R N -0.341 120.123 120.500 -0.060 0.000 2.437 33 R HA 0.503 4.843 4.340 0.000 0.000 0.257 33 R C 1.288 177.548 176.300 -0.067 0.000 0.927 33 R CA 0.613 56.683 56.100 -0.050 0.000 1.078 33 R CB 0.144 30.419 30.300 -0.042 0.000 1.161 33 R HN 1.656 nan 8.270 nan 0.000 0.529 34 G N 1.599 110.329 108.800 -0.116 0.000 2.645 34 G HA2 -0.311 3.649 3.960 0.000 0.000 0.239 34 G HA3 -0.311 3.649 3.960 0.000 0.000 0.239 34 G C -1.285 173.483 174.900 -0.219 0.000 1.331 34 G CA -0.229 44.790 45.100 -0.136 0.000 0.890 34 G HN 0.579 nan 8.290 nan 0.000 0.572 35 H N 1.432 120.504 119.070 0.004 0.000 2.581 35 H HA 0.605 5.161 4.556 0.000 0.000 0.308 35 H C 0.689 176.020 175.328 0.004 0.000 1.040 35 H CA 0.251 56.301 56.048 0.004 0.000 1.231 35 H CB 0.920 30.684 29.762 0.004 0.000 1.396 35 H HN 0.835 nan 8.280 nan 0.000 0.467 36 K N 1.325 121.784 120.400 0.098 0.000 1.410 36 K HA -0.091 4.229 4.320 0.000 0.000 0.826 36 K C 0.296 176.921 176.600 0.042 0.000 2.096 36 K CA 0.383 56.711 56.287 0.068 0.000 1.397 36 K CB -0.866 31.681 32.500 0.078 0.000 2.634 36 K HN 1.049 nan 8.250 nan 0.000 0.232 37 G N 0.053 108.873 108.800 0.032 0.000 2.795 37 G HA2 -0.290 3.670 3.960 0.000 0.000 0.664 37 G HA3 -0.290 3.670 3.960 0.000 0.000 0.664 37 G C 0.331 175.240 174.900 0.014 0.000 1.381 37 G CA 0.895 46.010 45.100 0.025 0.000 0.853 37 G HN 0.760 nan 8.290 nan 0.000 0.545 38 Q N -0.291 119.516 119.800 0.010 0.000 2.135 38 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 38 Q C 2.446 178.442 176.000 -0.005 0.000 0.981 38 Q CA 1.984 57.786 55.803 -0.002 0.000 0.856 38 Q CB -0.187 28.546 28.738 -0.007 0.000 0.902 38 Q HN 0.627 nan 8.270 nan 0.000 0.425 39 K N 0.493 120.894 120.400 0.001 0.000 2.228 39 K HA -0.005 4.315 4.320 0.000 0.000 0.202 39 K C 1.505 178.101 176.600 -0.007 0.000 1.051 39 K CA 0.632 56.917 56.287 -0.002 0.000 0.960 39 K CB -0.010 32.493 32.500 0.005 0.000 0.743 39 K HN 0.220 nan 8.250 nan 0.000 0.458 40 S N 1.008 116.705 115.700 -0.005 0.000 2.634 40 S HA 0.118 4.588 4.470 0.000 0.000 0.254 40 S C -0.018 174.576 174.600 -0.010 0.000 1.299 40 S CA -0.524 57.669 58.200 -0.012 0.000 0.974 40 S CB 0.480 63.675 63.200 -0.008 0.000 1.001 40 S HN 0.282 nan 8.310 nan 0.000 0.584 41 R N -1.040 119.453 120.500 -0.011 0.000 1.003 41 R HA -0.095 4.245 4.340 0.000 0.000 0.430 41 R C -0.889 175.403 176.300 -0.013 0.000 1.337 41 R CA 0.399 56.493 56.100 -0.011 0.000 0.854 41 R CB -1.784 28.511 30.300 -0.010 0.000 2.862 41 R HN 0.809 nan 8.270 nan 0.000 0.516 42 S N 1.361 117.053 115.700 -0.012 0.000 2.457 42 S HA 0.369 4.839 4.470 0.000 0.000 0.294 42 S C 0.909 175.500 174.600 -0.015 0.000 1.201 42 S CA 1.311 59.503 58.200 -0.013 0.000 1.112 42 S CB 0.163 63.356 63.200 -0.011 0.000 1.018 42 S HN 1.244 nan 8.310 nan 0.000 0.511 43 G N 3.538 112.327 108.800 -0.017 0.000 2.815 43 G HA2 0.176 4.136 3.960 0.000 0.000 0.234 43 G HA3 0.176 4.136 3.960 0.000 0.000 0.234 43 G C -0.004 174.881 174.900 -0.024 0.000 0.971 43 G CA -0.349 44.738 45.100 -0.021 0.000 1.124 43 G HN 1.242 nan 8.290 nan 0.000 0.435 44 G N 0.028 108.813 108.800 -0.026 0.000 2.635 44 G HA2 0.977 4.937 3.960 0.000 0.000 0.295 44 G HA3 0.977 4.937 3.960 0.000 0.000 0.295 44 G C 0.066 174.947 174.900 -0.031 0.000 1.359 44 G CA 1.013 46.096 45.100 -0.029 0.000 1.232 44 G HN 2.450 nan 8.290 nan 0.000 0.597 45 G N -0.754 108.019 108.800 -0.045 0.000 2.339 45 G HA2 0.643 4.603 3.960 0.000 0.000 0.302 45 G HA3 0.643 4.603 3.960 0.000 0.000 0.302 45 G C -0.767 174.079 174.900 -0.089 0.000 1.425 45 G CA 0.438 45.511 45.100 -0.045 0.000 0.899 45 G HN 1.855 nan 8.290 nan 0.000 0.619 46 V N -1.877 117.986 119.914 -0.085 0.000 3.096 46 V HA 0.956 5.076 4.120 0.000 0.000 0.319 46 V C 0.517 176.557 176.094 -0.090 0.000 1.103 46 V CA -1.004 61.184 62.300 -0.188 0.000 1.016 46 V CB 1.475 33.178 31.823 -0.199 0.000 1.090 46 V HN 1.294 nan 8.190 nan 0.000 0.449 47 R N 0.368 120.809 120.500 -0.098 0.000 2.543 47 R HA 0.603 4.943 4.340 0.000 0.000 0.268 47 R C -0.355 175.985 176.300 0.066 0.000 1.067 47 R CA -0.833 55.263 56.100 -0.007 0.000 1.142 47 R CB 0.284 30.582 30.300 -0.004 0.000 1.110 47 R HN 0.665 nan 8.270 nan 0.000 0.549 48 R N 0.487 121.000 120.500 0.022 0.000 2.523 48 R HA 0.096 4.436 4.340 0.000 0.000 0.281 48 R C 1.194 177.504 176.300 0.016 0.000 0.969 48 R CA 1.768 57.869 56.100 0.003 0.000 1.093 48 R CB -0.174 30.093 30.300 -0.055 0.000 0.917 48 R HN 0.996 nan 8.270 nan 0.000 0.408 49 G N 2.618 111.445 108.800 0.045 0.000 2.454 49 G HA2 -0.356 3.604 3.960 0.000 0.000 0.225 49 G HA3 -0.356 3.604 3.960 0.000 0.000 0.225 49 G C 0.234 175.275 174.900 0.236 0.000 1.138 49 G CA -0.004 45.148 45.100 0.086 0.000 0.667 49 G HN 0.613 nan 8.290 nan 0.000 0.512 50 F N 3.710 123.728 119.950 0.113 0.000 2.537 50 F HA 0.290 4.817 4.527 0.000 0.000 0.402 50 F C 1.253 177.097 175.800 0.075 0.000 1.005 50 F CA 1.458 59.519 58.000 0.102 0.000 1.203 50 F CB 0.497 39.535 39.000 0.063 0.000 0.955 50 F HN 0.428 nan 8.300 nan 0.000 0.547 51 E N 5.659 125.577 120.200 -0.470 0.000 3.898 51 E HA 0.495 4.845 4.350 0.000 0.000 0.219 51 E C 0.482 176.841 176.600 -0.402 0.000 1.207 51 E CA -0.301 55.940 56.400 -0.265 0.000 1.240 51 E CB 0.176 29.812 29.700 -0.106 0.000 1.239 51 E HN 1.009 nan 8.360 nan 0.000 0.422 52 G N 0.880 109.365 108.800 -0.525 0.000 2.598 52 G HA2 -0.359 3.601 3.960 0.000 0.000 0.244 52 G HA3 -0.359 3.601 3.960 0.000 0.000 0.244 52 G C 0.753 175.204 174.900 -0.749 0.000 1.302 52 G CA -0.240 44.662 45.100 -0.330 0.000 0.903 52 G HN 0.614 nan 8.290 nan 0.000 0.575 53 G N -0.302 108.329 108.800 -0.281 0.000 2.511 53 G HA2 0.245 4.205 3.960 0.000 0.000 0.217 53 G HA3 0.245 4.205 3.960 0.000 0.000 0.217 53 G C 0.908 175.673 174.900 -0.225 0.000 1.133 53 G CA 1.389 46.353 45.100 -0.227 0.000 0.792 53 G HN 0.989 nan 8.290 nan 0.000 0.539 54 Q N -0.180 119.500 119.800 -0.201 0.000 2.379 54 Q HA 0.022 4.362 4.340 0.000 0.000 0.320 54 Q C 0.266 176.170 176.000 -0.160 0.000 1.153 54 Q CA -0.191 55.526 55.803 -0.144 0.000 0.993 54 Q CB 0.229 28.895 28.738 -0.119 0.000 1.265 54 Q HN 0.235 nan 8.270 nan 0.000 0.423 55 M N 6.097 125.627 119.600 -0.117 0.000 2.251 55 M HA 0.235 4.715 4.480 0.000 0.000 0.346 55 M C -2.240 173.980 176.300 -0.135 0.000 1.499 55 M CA -1.429 53.795 55.300 -0.127 0.000 1.128 55 M CB 0.893 33.432 32.600 -0.101 0.000 1.809 55 M HN 0.337 nan 8.290 nan 0.000 0.464 56 P HA -0.069 nan 4.420 nan 0.000 0.264 56 P C 0.509 177.742 177.300 -0.111 0.000 1.193 56 P CA -0.101 62.923 63.100 -0.127 0.000 0.763 56 P CB 0.399 31.941 31.700 -0.264 0.000 0.810 57 L N 4.994 126.235 121.223 0.030 0.000 2.137 57 L HA -0.213 4.127 4.340 0.000 0.000 0.213 57 L C 1.661 178.581 176.870 0.083 0.000 1.085 57 L CA 1.813 56.685 54.840 0.054 0.000 0.760 57 L CB -1.420 40.691 42.059 0.087 0.000 0.893 57 L HN 0.499 nan 8.230 nan 0.000 0.434 58 Y N -2.602 117.703 120.300 0.009 0.000 2.477 58 Y HA 0.264 4.814 4.550 0.000 0.000 0.303 58 Y C 1.769 177.678 175.900 0.014 0.000 1.202 58 Y CA -0.201 57.908 58.100 0.015 0.000 1.282 58 Y CB -0.346 38.122 38.460 0.014 0.000 1.071 58 Y HN 0.057 nan 8.280 nan 0.000 0.510 59 R N -0.006 120.301 120.500 -0.322 0.000 2.428 59 R HA 0.221 4.561 4.340 0.000 0.000 0.193 59 R C 1.898 178.121 176.300 -0.127 0.000 0.852 59 R CA 0.066 55.999 56.100 -0.278 0.000 1.055 59 R CB -0.133 29.926 30.300 -0.401 0.000 1.343 59 R HN 0.274 nan 8.270 nan 0.000 0.655 60 R N 0.763 121.200 120.500 -0.104 0.000 2.115 60 R HA -0.104 4.236 4.340 0.000 0.000 0.239 60 R C 0.316 176.606 176.300 -0.017 0.000 1.133 60 R CA 1.289 57.358 56.100 -0.051 0.000 0.935 60 R CB -0.450 29.829 30.300 -0.035 0.000 0.853 60 R HN -0.086 nan 8.270 nan 0.000 0.433 61 L N 2.128 123.355 121.223 0.007 0.000 2.426 61 L HA 0.150 4.490 4.340 0.000 0.000 0.271 61 L C -1.725 175.177 176.870 0.054 0.000 1.169 61 L CA -1.949 52.917 54.840 0.043 0.000 0.836 61 L CB -0.069 42.036 42.059 0.077 0.000 1.112 61 L HN 0.121 nan 8.230 nan 0.000 0.465 62 P HA 0.179 nan 4.420 nan 0.000 0.278 62 P C -0.589 176.790 177.300 0.133 0.000 1.238 62 P CA -0.638 62.513 63.100 0.084 0.000 0.794 62 P CB 0.986 32.739 31.700 0.088 0.000 0.955 63 K N 1.267 121.720 120.400 0.088 0.000 2.234 63 K HA 0.165 4.485 4.320 0.000 0.000 0.251 63 K C 0.389 177.088 176.600 0.164 0.000 1.011 63 K CA 0.397 56.716 56.287 0.052 0.000 0.889 63 K CB -0.031 32.472 32.500 0.006 0.000 1.011 63 K HN 0.609 nan 8.250 nan 0.000 0.505 64 F N -2.858 117.115 119.950 0.038 0.000 2.763 64 F HA 0.353 4.880 4.527 0.000 0.000 0.334 64 F C -0.139 175.692 175.800 0.051 0.000 1.279 64 F CA -0.768 57.256 58.000 0.040 0.000 0.997 64 F CB -0.244 38.772 39.000 0.028 0.000 1.397 64 F HN 0.489 nan 8.300 nan 0.000 0.502 65 G N 0.990 109.765 108.800 -0.042 0.000 2.736 65 G HA2 0.650 4.610 3.960 0.000 0.000 0.229 65 G HA3 0.650 4.610 3.960 0.000 0.000 0.229 65 G C -1.404 173.605 174.900 0.182 0.000 1.380 65 G CA -0.355 44.721 45.100 -0.042 0.000 1.040 65 G HN 0.937 nan 8.290 nan 0.000 0.568 66 F N -1.212 118.730 119.950 -0.013 0.000 2.578 66 F HA 0.317 4.844 4.527 0.000 0.000 0.291 66 F C -1.173 174.628 175.800 0.001 0.000 0.916 66 F CA -1.175 56.825 58.000 -0.001 0.000 1.013 66 F CB -0.242 38.768 39.000 0.018 0.000 1.317 66 F HN 0.603 nan 8.300 nan 0.000 0.613 67 T N 4.212 118.878 114.554 0.187 0.000 2.922 67 T HA 0.455 4.805 4.350 0.000 0.000 0.285 67 T C 0.756 175.507 174.700 0.085 0.000 1.005 67 T CA 0.416 62.511 62.100 -0.008 0.000 1.061 67 T CB 1.821 70.713 68.868 0.040 0.000 1.007 67 T HN 0.804 nan 8.240 nan 0.000 0.502 68 S N 1.422 117.105 115.700 -0.029 0.000 2.327 68 S HA 0.083 4.553 4.470 0.000 0.000 0.213 68 S C 1.458 176.127 174.600 0.116 0.000 1.032 68 S CA 1.002 59.233 58.200 0.052 0.000 0.960 68 S CB -0.245 62.933 63.200 -0.037 0.000 0.900 68 S HN 0.822 nan 8.310 nan 0.000 0.469 69 R N -0.842 119.701 120.500 0.071 0.000 1.589 69 R HA -0.188 4.152 4.340 0.000 0.000 0.101 69 R C 1.714 178.064 176.300 0.082 0.000 0.919 69 R CA 1.610 57.755 56.100 0.076 0.000 1.931 69 R CB -1.620 28.732 30.300 0.088 0.000 0.508 69 R HN 0.404 nan 8.270 nan 0.000 0.699 70 K N 1.200 121.653 120.400 0.089 0.000 2.057 70 K HA -0.013 4.307 4.320 0.000 0.000 0.207 70 K C 2.029 178.683 176.600 0.089 0.000 1.049 70 K CA 1.835 58.184 56.287 0.103 0.000 0.931 70 K CB -0.228 32.303 32.500 0.051 0.000 0.714 70 K HN 0.379 nan 8.250 nan 0.000 0.440 71 A N 1.052 123.900 122.820 0.046 0.000 1.944 71 A HA -0.318 4.002 4.320 0.000 0.000 0.222 71 A C 2.310 179.922 177.584 0.046 0.000 1.237 71 A CA 2.586 54.639 52.037 0.027 0.000 0.668 71 A CB -1.233 17.765 19.000 -0.004 0.000 0.830 71 A HN 0.542 nan 8.150 nan 0.000 0.471 72 A N -0.647 122.205 122.820 0.052 0.000 2.167 72 A HA 0.249 4.569 4.320 0.000 0.000 0.214 72 A C 1.656 179.275 177.584 0.057 0.000 1.151 72 A CA 1.090 53.154 52.037 0.045 0.000 0.735 72 A CB -0.550 18.473 19.000 0.038 0.000 0.802 72 A HN 1.081 nan 8.150 nan 0.000 0.467 73 I N -3.416 117.211 120.570 0.094 0.000 3.856 73 I HA 0.279 4.449 4.170 0.000 0.000 0.330 73 I C -0.758 175.457 176.117 0.164 0.000 1.546 73 I CA -0.193 61.166 61.300 0.097 0.000 1.132 73 I CB 0.257 38.309 38.000 0.088 0.000 1.157 73 I HN -0.072 nan 8.210 nan 0.000 0.440 74 T N 1.779 116.427 114.554 0.157 0.000 2.809 74 T HA 0.803 5.153 4.350 0.000 0.000 0.284 74 T C -0.043 174.712 174.700 0.092 0.000 0.992 74 T CA -0.440 61.765 62.100 0.174 0.000 0.957 74 T CB 2.198 71.159 68.868 0.154 0.000 0.942 74 T HN 0.355 nan 8.240 nan 0.000 0.439 75 A N 2.996 125.864 122.820 0.081 0.000 2.346 75 A HA 0.881 5.201 4.320 0.000 0.000 0.313 75 A C -0.307 177.302 177.584 0.043 0.000 1.140 75 A CA -1.040 51.025 52.037 0.048 0.000 0.826 75 A CB 1.072 20.093 19.000 0.034 0.000 1.332 75 A HN 0.881 nan 8.150 nan 0.000 0.457 76 E N -0.530 119.687 120.200 0.028 0.000 2.244 76 E HA 0.676 5.026 4.350 0.000 0.000 0.266 76 E C -1.716 174.896 176.600 0.019 0.000 0.914 76 E CA -0.704 55.710 56.400 0.023 0.000 0.794 76 E CB 1.705 31.415 29.700 0.017 0.000 1.210 76 E HN 0.238 nan 8.360 nan 0.000 0.414 77 I N 1.988 122.568 120.570 0.017 0.000 2.521 77 I HA 0.218 4.388 4.170 0.000 0.000 0.277 77 I C -0.067 176.056 176.117 0.010 0.000 1.054 77 I CA -0.459 60.849 61.300 0.013 0.000 1.117 77 I CB 1.209 39.218 38.000 0.014 0.000 1.217 77 I HN 0.420 nan 8.210 nan 0.000 0.469 78 R N 4.198 124.703 120.500 0.008 0.000 2.817 78 R HA 0.106 4.446 4.340 0.000 0.000 0.264 78 R C 1.085 177.389 176.300 0.006 0.000 1.009 78 R CA -0.206 55.898 56.100 0.007 0.000 1.133 78 R CB 0.654 30.957 30.300 0.005 0.000 1.013 78 R HN 0.581 nan 8.270 nan 0.000 0.453 79 L N 1.311 122.537 121.223 0.005 0.000 2.201 79 L HA -0.191 4.149 4.340 0.000 0.000 0.212 79 L C 2.370 179.242 176.870 0.004 0.000 1.105 79 L CA 1.489 56.332 54.840 0.005 0.000 0.775 79 L CB -0.367 41.694 42.059 0.004 0.000 0.913 79 L HN 0.807 nan 8.230 nan 0.000 0.440 80 S N -1.410 114.292 115.700 0.004 0.000 2.356 80 S HA -0.100 4.370 4.470 0.000 0.000 0.223 80 S C 0.723 175.325 174.600 0.003 0.000 1.032 80 S CA 0.309 58.511 58.200 0.003 0.000 1.005 80 S CB -0.545 62.657 63.200 0.003 0.000 0.867 80 S HN 0.324 nan 8.310 nan 0.000 0.449 81 D N 1.337 121.739 120.400 0.004 0.000 2.341 81 D HA 0.269 4.909 4.640 0.000 0.000 0.235 81 D C 1.145 177.447 176.300 0.004 0.000 1.265 81 D CA 0.695 54.698 54.000 0.004 0.000 0.888 81 D CB 0.547 41.350 40.800 0.005 0.000 1.192 81 D HN 0.365 nan 8.370 nan 0.000 0.462 82 L N -0.999 120.226 121.223 0.004 0.000 2.129 82 L HA -0.337 4.003 4.340 0.000 0.000 0.483 82 L C 1.548 178.419 176.870 0.003 0.000 0.714 82 L CA 1.456 56.298 54.840 0.004 0.000 3.307 82 L CB -1.504 40.558 42.059 0.005 0.000 0.592 82 L HN 0.445 nan 8.230 nan 0.000 0.792 83 A N 0.433 123.255 122.820 0.003 0.000 2.024 83 A HA -0.194 4.126 4.320 0.000 0.000 0.220 83 A C 1.502 179.087 177.584 0.002 0.000 1.164 83 A CA 2.008 54.047 52.037 0.002 0.000 0.643 83 A CB -0.525 18.476 19.000 0.002 0.000 0.806 83 A HN 0.682 nan 8.150 nan 0.000 0.451 84 K N -0.763 119.638 120.400 0.002 0.000 2.576 84 K HA 0.467 4.787 4.320 0.000 0.000 0.209 84 K C 0.488 177.089 176.600 0.001 0.000 1.049 84 K CA 0.083 56.370 56.287 0.001 0.000 1.140 84 K CB 0.470 32.971 32.500 0.001 0.000 0.871 84 K HN 0.024 nan 8.250 nan 0.000 0.479 85 V N 1.341 121.256 119.914 0.001 0.000 2.878 85 V HA -0.077 4.043 4.120 0.000 0.000 0.250 85 V C 0.379 176.473 176.094 -0.000 0.000 1.075 85 V CA 1.108 63.408 62.300 0.000 0.000 1.096 85 V CB -0.696 31.127 31.823 0.001 0.000 0.724 85 V HN 0.830 nan 8.190 nan 0.000 0.467 86 E N -0.046 120.154 120.200 0.000 0.000 2.689 86 E HA -0.100 4.250 4.350 0.000 0.000 0.165 86 E C 0.006 176.606 176.600 -0.000 0.000 1.609 86 E CA 0.524 56.924 56.400 -0.000 0.000 0.674 86 E CB -1.380 28.320 29.700 -0.001 0.000 1.103 86 E HN 0.897 nan 8.360 nan 0.000 0.373 87 G N 1.031 109.831 108.800 -0.000 0.000 2.243 87 G HA2 0.328 4.288 3.960 0.000 0.000 0.231 87 G HA3 0.328 4.288 3.960 0.000 0.000 0.231 87 G C 0.857 175.757 174.900 0.001 0.000 2.559 87 G CA 0.376 45.476 45.100 -0.000 0.000 1.110 87 G HN 1.108 nan 8.290 nan 0.000 0.618 88 G N 0.299 109.099 108.800 0.001 0.000 3.282 88 G HA2 -0.223 3.737 3.960 0.000 0.000 0.358 88 G HA3 -0.223 3.737 3.960 0.000 0.000 0.358 88 G C 1.410 176.311 174.900 0.002 0.000 1.920 88 G CA 1.971 47.072 45.100 0.001 0.000 2.137 88 G HN 2.085 nan 8.290 nan 0.000 0.942 89 V N 1.387 121.302 119.914 0.002 0.000 2.508 89 V HA 0.500 4.620 4.120 0.000 0.000 0.281 89 V C 0.404 176.499 176.094 0.002 0.000 1.041 89 V CA -0.527 61.775 62.300 0.002 0.000 1.016 89 V CB 1.419 33.244 31.823 0.002 0.000 0.984 89 V HN 0.350 nan 8.190 nan 0.000 0.478 90 V N 7.875 127.792 119.914 0.004 0.000 2.338 90 V HA 0.267 4.387 4.120 0.000 0.000 0.255 90 V C 0.439 176.535 176.094 0.004 0.000 1.082 90 V CA -0.256 62.046 62.300 0.004 0.000 0.951 90 V CB 0.575 32.402 31.823 0.006 0.000 1.102 90 V HN 0.915 nan 8.190 nan 0.000 0.489 91 D N 2.635 123.036 120.400 0.001 0.000 2.387 91 D HA 0.271 4.911 4.640 0.000 0.000 0.251 91 D C 1.310 177.609 176.300 -0.002 0.000 1.141 91 D CA -0.403 53.596 54.000 -0.001 0.000 0.987 91 D CB 1.708 42.506 40.800 -0.004 0.000 1.116 91 D HN 0.281 nan 8.370 nan 0.000 0.491 92 L N 1.020 122.241 121.223 -0.005 0.000 2.197 92 L HA -0.218 4.123 4.340 0.000 0.000 0.215 92 L C 1.585 178.441 176.870 -0.024 0.000 1.095 92 L CA 1.275 56.108 54.840 -0.012 0.000 0.764 92 L CB -0.429 41.617 42.059 -0.021 0.000 0.897 92 L HN 0.480 nan 8.230 nan 0.000 0.436 93 N N -3.751 114.936 118.700 -0.021 0.000 3.195 93 N HA 0.101 4.841 4.740 0.000 0.000 0.306 93 N C 0.813 176.315 175.510 -0.012 0.000 1.454 93 N CA 0.219 53.256 53.050 -0.021 0.000 0.752 93 N CB 1.172 39.644 38.487 -0.026 0.000 1.997 93 N HN -0.206 nan 8.380 nan 0.000 0.478 94 T N 0.032 114.579 114.554 -0.011 0.000 12.481 94 T HA -0.212 4.138 4.350 0.000 0.000 0.418 94 T C 1.319 176.016 174.700 -0.005 0.000 1.450 94 T CA 1.744 63.840 62.100 -0.007 0.000 2.393 94 T CB -1.567 67.298 68.868 -0.005 0.000 2.837 94 T HN 0.449 nan 8.240 nan 0.000 0.792 95 L N 0.989 122.209 121.223 -0.004 0.000 2.021 95 L HA -0.199 4.141 4.340 0.000 0.000 0.215 95 L C 2.636 179.504 176.870 -0.005 0.000 1.074 95 L CA 2.629 57.468 54.840 -0.002 0.000 0.760 95 L CB -0.513 41.546 42.059 -0.000 0.000 0.889 95 L HN 0.417 nan 8.230 nan 0.000 0.433 96 K N -0.154 120.241 120.400 -0.008 0.000 2.074 96 K HA -0.216 4.104 4.320 0.000 0.000 0.209 96 K C 1.998 178.592 176.600 -0.009 0.000 1.048 96 K CA 1.582 57.863 56.287 -0.011 0.000 0.926 96 K CB -0.089 32.401 32.500 -0.018 0.000 0.713 96 K HN 0.334 nan 8.250 nan 0.000 0.444 97 A N 0.213 123.028 122.820 -0.008 0.000 2.067 97 A HA 0.087 4.407 4.320 0.000 0.000 0.217 97 A C 1.927 179.508 177.584 -0.005 0.000 1.156 97 A CA 1.226 53.259 52.037 -0.007 0.000 0.683 97 A CB -0.225 18.771 19.000 -0.007 0.000 0.808 97 A HN 0.381 nan 8.150 nan 0.000 0.455 98 A N -0.962 121.856 122.820 -0.004 0.000 2.259 98 A HA 0.270 4.590 4.320 0.000 0.000 0.208 98 A C 0.814 178.397 177.584 -0.002 0.000 1.201 98 A CA 0.526 52.561 52.037 -0.002 0.000 0.824 98 A CB -0.765 18.234 19.000 -0.001 0.000 0.838 98 A HN 0.569 nan 8.150 nan 0.000 0.485 99 N N -1.758 116.940 118.700 -0.003 0.000 2.735 99 N HA -0.204 4.536 4.740 0.000 0.000 0.248 99 N C 0.330 175.840 175.510 -0.001 0.000 1.083 99 N CA 1.201 54.250 53.050 -0.003 0.000 0.703 99 N CB -1.447 37.038 38.487 -0.002 0.000 1.005 99 N HN 0.850 nan 8.380 nan 0.000 0.550 100 I N -4.696 115.874 120.570 -0.001 0.000 4.018 100 I HA 0.403 4.573 4.170 0.000 0.000 0.337 100 I C 0.943 177.061 176.117 0.002 0.000 1.327 100 I CA 0.135 61.436 61.300 0.001 0.000 1.100 100 I CB 0.364 38.365 38.000 0.002 0.000 1.025 100 I HN 0.081 nan 8.210 nan 0.000 0.396 101 I N 0.905 121.475 120.570 0.000 0.000 3.664 101 I HA 0.705 4.875 4.170 0.000 0.000 0.251 101 I C 0.747 176.864 176.117 -0.001 0.000 1.134 101 I CA 0.478 61.779 61.300 0.001 0.000 1.520 101 I CB 0.472 38.471 38.000 -0.002 0.000 1.638 101 I HN 0.300 nan 8.210 nan 0.000 0.431 102 G N 1.023 109.820 108.800 -0.005 0.000 3.162 102 G HA2 -0.063 3.897 3.960 0.000 0.000 0.599 102 G HA3 -0.063 3.897 3.960 0.000 0.000 0.599 102 G C 0.278 175.170 174.900 -0.014 0.000 1.335 102 G CA -0.093 45.003 45.100 -0.006 0.000 1.091 102 G HN 0.326 nan 8.290 nan 0.000 0.570 103 I N 0.758 121.319 120.570 -0.014 0.000 2.567 103 I HA -0.148 4.022 4.170 0.000 0.000 0.257 103 I C 2.185 178.285 176.117 -0.027 0.000 1.184 103 I CA 1.221 62.510 61.300 -0.020 0.000 1.451 103 I CB 0.139 38.130 38.000 -0.016 0.000 1.089 103 I HN 0.575 nan 8.210 nan 0.000 0.441 104 Q N 0.235 120.021 119.800 -0.023 0.000 2.424 104 Q HA 0.141 4.481 4.340 0.000 0.000 0.204 104 Q C 0.572 176.545 176.000 -0.045 0.000 0.933 104 Q CA 0.229 56.016 55.803 -0.028 0.000 0.929 104 Q CB 0.290 29.020 28.738 -0.013 0.000 1.037 104 Q HN 0.387 nan 8.270 nan 0.000 0.511 105 I N 1.996 122.540 120.570 -0.044 0.000 2.618 105 I HA -0.084 4.086 4.170 0.000 0.000 0.284 105 I C 1.133 177.162 176.117 -0.146 0.000 1.146 105 I CA 0.795 62.061 61.300 -0.057 0.000 1.425 105 I CB 0.610 38.593 38.000 -0.028 0.000 1.383 105 I HN 0.181 nan 8.210 nan 0.000 0.562 106 E N 4.954 124.991 120.200 -0.272 0.000 2.473 106 E HA 0.161 4.511 4.350 0.000 0.000 0.204 106 E C -0.878 175.153 176.600 -0.949 0.000 0.994 106 E CA 0.343 56.354 56.400 -0.649 0.000 0.945 106 E CB 0.601 29.762 29.700 -0.897 0.000 0.990 106 E HN 0.404 nan 8.360 nan 0.000 0.493 107 F N 0.187 120.140 119.950 0.005 0.000 2.613 107 F HA 0.670 5.197 4.527 0.000 0.000 0.310 107 F C -0.535 175.267 175.800 0.004 0.000 1.085 107 F CA -1.289 56.714 58.000 0.005 0.000 0.945 107 F CB 1.922 40.926 39.000 0.006 0.000 1.298 107 F HN -0.270 nan 8.300 nan 0.000 0.455 108 A N 1.961 124.896 122.820 0.191 0.000 2.517 108 A HA 0.742 5.062 4.320 0.000 0.000 0.297 108 A C -1.495 176.138 177.584 0.081 0.000 1.050 108 A CA -0.936 51.164 52.037 0.105 0.000 0.694 108 A CB 1.655 20.691 19.000 0.060 0.000 1.277 108 A HN 0.722 nan 8.150 nan 0.000 0.400 109 K N 1.663 122.097 120.400 0.057 0.000 2.207 109 K HA 0.521 4.841 4.320 0.000 0.000 0.255 109 K C 0.703 177.319 176.600 0.027 0.000 0.941 109 K CA -0.782 55.527 56.287 0.037 0.000 0.825 109 K CB 2.231 34.746 32.500 0.026 0.000 1.119 109 K HN 0.377 nan 8.250 nan 0.000 0.430 110 V N 2.940 122.867 119.914 0.022 0.000 2.216 110 V HA -0.135 3.985 4.120 0.000 0.000 0.242 110 V C 0.520 176.622 176.094 0.013 0.000 1.042 110 V CA 1.444 63.754 62.300 0.016 0.000 0.991 110 V CB -0.541 31.291 31.823 0.014 0.000 0.633 110 V HN 0.861 nan 8.190 nan 0.000 0.449 111 I N -1.944 118.633 120.570 0.010 0.000 8.403 111 I HA -0.168 4.002 4.170 0.000 0.000 0.183 111 I C -0.494 175.627 176.117 0.006 0.000 1.856 111 I CA 0.242 61.547 61.300 0.008 0.000 2.037 111 I CB -0.199 37.806 38.000 0.008 0.000 3.825 111 I HN 0.188 nan 8.210 nan 0.000 0.169 112 L N 6.993 128.219 121.223 0.005 0.000 2.395 112 L HA 0.537 4.877 4.340 0.000 0.000 0.268 112 L C 1.056 177.928 176.870 0.004 0.000 1.223 112 L CA 0.372 55.214 54.840 0.004 0.000 1.093 112 L CB 0.229 42.289 42.059 0.003 0.000 1.349 112 L HN 0.764 nan 8.230 nan 0.000 0.427 113 A N 3.567 126.389 122.820 0.004 0.000 2.684 113 A HA 0.524 4.844 4.320 0.000 0.000 0.288 113 A C 1.050 178.636 177.584 0.003 0.000 1.337 113 A CA 0.159 52.198 52.037 0.003 0.000 0.946 113 A CB -0.618 18.384 19.000 0.004 0.000 1.093 113 A HN 0.792 nan 8.150 nan 0.000 0.543 114 G N 0.365 109.167 108.800 0.003 0.000 3.032 114 G HA2 -0.071 3.889 3.960 0.000 0.000 0.348 114 G HA3 -0.071 3.889 3.960 0.000 0.000 0.348 114 G C -0.033 174.869 174.900 0.003 0.000 1.541 114 G CA 0.077 45.179 45.100 0.002 0.000 1.020 114 G HN 1.457 nan 8.290 nan 0.000 0.562 115 E N -3.519 116.683 120.200 0.002 0.000 2.379 115 E HA -0.018 4.332 4.350 0.000 0.000 0.206 115 E C -0.305 176.297 176.600 0.003 0.000 1.297 115 E CA 0.481 56.883 56.400 0.002 0.000 0.676 115 E CB -1.841 27.861 29.700 0.002 0.000 1.164 115 E HN 1.706 nan 8.360 nan 0.000 0.402 116 V N 0.923 120.838 119.914 0.003 0.000 2.531 116 V HA 0.528 4.648 4.120 0.000 0.000 0.301 116 V C 0.372 176.468 176.094 0.002 0.000 1.034 116 V CA 0.535 62.836 62.300 0.003 0.000 0.865 116 V CB 2.106 33.931 31.823 0.003 0.000 0.995 116 V HN 0.505 nan 8.190 nan 0.000 0.424 117 T N 2.900 117.455 114.554 0.002 0.000 3.182 117 T HA 0.147 4.497 4.350 0.000 0.000 0.244 117 T C 0.831 175.532 174.700 0.002 0.000 0.981 117 T CA 0.859 62.960 62.100 0.002 0.000 1.182 117 T CB 0.117 68.986 68.868 0.002 0.000 1.043 117 T HN 0.877 nan 8.240 nan 0.000 0.424 118 T N 2.696 117.251 114.554 0.002 0.000 2.899 118 T HA 0.369 4.719 4.350 0.000 0.000 0.295 118 T C -2.921 171.780 174.700 0.002 0.000 1.033 118 T CA -1.600 60.501 62.100 0.002 0.000 1.084 118 T CB 0.544 69.413 68.868 0.002 0.000 0.979 118 T HN -0.095 nan 8.240 nan 0.000 0.532 119 P HA 0.411 nan 4.420 nan 0.000 0.271 119 P C -1.061 176.241 177.300 0.003 0.000 1.220 119 P CA -0.378 62.723 63.100 0.002 0.000 0.768 119 P CB 0.702 32.403 31.700 0.002 0.000 0.848 120 V N 2.675 122.591 119.914 0.003 0.000 2.841 120 V HA 0.466 4.586 4.120 0.000 0.000 0.310 120 V C -0.191 175.905 176.094 0.004 0.000 1.090 120 V CA -0.464 61.838 62.300 0.004 0.000 0.930 120 V CB 2.605 34.430 31.823 0.004 0.000 1.014 120 V HN 0.504 nan 8.190 nan 0.000 0.425 121 T N 3.502 118.059 114.554 0.004 0.000 2.770 121 T HA 0.555 4.905 4.350 0.000 0.000 0.283 121 T C -1.157 173.546 174.700 0.006 0.000 0.988 121 T CA -0.338 61.765 62.100 0.005 0.000 0.957 121 T CB 1.092 69.963 68.868 0.004 0.000 0.930 121 T HN 0.670 nan 8.240 nan 0.000 0.443 122 V N 7.413 127.331 119.914 0.007 0.000 2.326 122 V HA 0.619 4.739 4.120 0.000 0.000 0.281 122 V C -0.176 175.925 176.094 0.011 0.000 1.015 122 V CA -0.910 61.395 62.300 0.009 0.000 0.823 122 V CB 0.915 32.745 31.823 0.011 0.000 1.009 122 V HN 0.919 nan 8.190 nan 0.000 0.436 123 R N 4.805 125.311 120.500 0.011 0.000 2.346 123 R HA 0.661 5.001 4.340 0.000 0.000 0.311 123 R C 1.064 177.373 176.300 0.016 0.000 0.983 123 R CA 0.673 56.781 56.100 0.012 0.000 0.880 123 R CB 1.459 31.765 30.300 0.009 0.000 1.100 123 R HN 1.193 nan 8.270 nan 0.000 0.453 124 G N 3.696 112.509 108.800 0.022 0.000 2.358 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.224 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.224 124 G C 0.062 174.989 174.900 0.045 0.000 1.073 124 G CA 0.080 45.199 45.100 0.030 0.000 0.635 124 G HN 0.463 nan 8.290 nan 0.000 0.509 125 L N 0.721 121.968 121.223 0.040 0.000 2.453 125 L HA 0.642 4.982 4.340 0.000 0.000 0.261 125 L C 1.208 178.106 176.870 0.045 0.000 1.179 125 L CA -0.839 54.032 54.840 0.051 0.000 0.813 125 L CB 0.486 42.569 42.059 0.039 0.000 1.110 125 L HN 0.234 nan 8.230 nan 0.000 0.466 126 R N 0.362 120.892 120.500 0.051 0.000 2.560 126 R HA 0.571 4.912 4.340 0.000 0.000 0.270 126 R C -0.989 175.326 176.300 0.025 0.000 1.074 126 R CA -0.308 55.812 56.100 0.034 0.000 1.140 126 R CB 1.512 31.831 30.300 0.031 0.000 1.073 126 R HN 0.461 nan 8.270 nan 0.000 0.527 127 V N 2.975 122.899 119.914 0.017 0.000 2.711 127 V HA 0.338 4.459 4.120 0.000 0.000 0.304 127 V C -0.322 175.778 176.094 0.009 0.000 1.097 127 V CA -0.435 61.873 62.300 0.014 0.000 0.906 127 V CB 1.834 33.664 31.823 0.013 0.000 1.015 127 V HN 1.036 nan 8.190 nan 0.000 0.427 128 T N 2.809 117.368 114.554 0.008 0.000 2.724 128 T HA 0.127 4.477 4.350 0.000 0.000 0.324 128 T C 1.096 175.798 174.700 0.004 0.000 1.071 128 T CA 0.700 62.803 62.100 0.005 0.000 1.061 128 T CB 0.511 69.381 68.868 0.004 0.000 0.990 128 T HN 0.889 nan 8.240 nan 0.000 0.543 129 K N 0.930 121.331 120.400 0.003 0.000 1.991 129 K HA -0.090 4.231 4.320 0.000 0.000 0.212 129 K C 2.588 179.190 176.600 0.003 0.000 1.049 129 K CA 1.688 57.977 56.287 0.002 0.000 0.932 129 K CB -1.128 31.373 32.500 0.001 0.000 0.717 129 K HN 0.804 nan 8.250 nan 0.000 0.441 130 G N 0.382 109.184 108.800 0.003 0.000 2.446 130 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 130 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 130 G C 1.553 176.455 174.900 0.003 0.000 1.168 130 G CA 1.184 46.285 45.100 0.003 0.000 0.771 130 G HN 0.464 nan 8.290 nan 0.000 0.551 131 A N 0.799 123.621 122.820 0.004 0.000 1.884 131 A HA -0.197 4.123 4.320 0.000 0.000 0.219 131 A C 2.322 179.909 177.584 0.005 0.000 1.197 131 A CA 2.300 54.340 52.037 0.005 0.000 0.637 131 A CB -0.673 18.331 19.000 0.007 0.000 0.827 131 A HN 0.402 nan 8.150 nan 0.000 0.450 132 R N -0.673 119.830 120.500 0.005 0.000 2.103 132 R HA -0.163 4.177 4.340 0.000 0.000 0.234 132 R C 2.437 178.740 176.300 0.004 0.000 1.132 132 R CA 1.898 58.002 56.100 0.005 0.000 0.925 132 R CB -0.650 29.653 30.300 0.005 0.000 0.842 132 R HN 0.468 nan 8.270 nan 0.000 0.430 133 A N 0.560 123.382 122.820 0.004 0.000 1.894 133 A HA -0.308 4.012 4.320 0.000 0.000 0.220 133 A C 2.392 179.978 177.584 0.003 0.000 1.237 133 A CA 2.662 54.700 52.037 0.003 0.000 0.660 133 A CB -1.282 17.720 19.000 0.002 0.000 0.835 133 A HN 0.646 nan 8.150 nan 0.000 0.461 134 A N -0.991 121.830 122.820 0.003 0.000 1.968 134 A HA 0.068 4.388 4.320 0.000 0.000 0.217 134 A C 2.146 179.732 177.584 0.003 0.000 1.169 134 A CA 1.278 53.317 52.037 0.003 0.000 0.638 134 A CB -0.522 18.480 19.000 0.003 0.000 0.812 134 A HN 0.528 nan 8.150 nan 0.000 0.446 135 I N -0.314 120.258 120.570 0.004 0.000 2.127 135 I HA -0.284 3.886 4.170 0.000 0.000 0.241 135 I C 2.495 178.615 176.117 0.004 0.000 1.075 135 I CA 1.812 63.114 61.300 0.004 0.000 1.334 135 I CB -0.394 37.609 38.000 0.005 0.000 1.040 135 I HN 0.431 nan 8.210 nan 0.000 0.405 136 E N 0.684 120.886 120.200 0.004 0.000 2.150 136 E HA -0.176 4.174 4.350 0.000 0.000 0.193 136 E C 2.258 178.860 176.600 0.003 0.000 0.985 136 E CA 1.125 57.527 56.400 0.003 0.000 0.814 136 E CB -0.160 29.543 29.700 0.003 0.000 0.752 136 E HN 0.508 nan 8.360 nan 0.000 0.466 137 A N 1.229 124.050 122.820 0.003 0.000 1.969 137 A HA 0.004 4.324 4.320 0.000 0.000 0.218 137 A C 2.124 179.709 177.584 0.002 0.000 1.169 137 A CA 1.386 53.425 52.037 0.002 0.000 0.635 137 A CB -0.182 18.819 19.000 0.002 0.000 0.810 137 A HN 0.232 nan 8.150 nan 0.000 0.445 138 A N -1.555 121.266 122.820 0.002 0.000 2.462 138 A HA 0.469 4.789 4.320 0.000 0.000 0.261 138 A C 1.400 178.985 177.584 0.002 0.000 1.323 138 A CA 0.817 52.855 52.037 0.002 0.000 0.913 138 A CB -1.099 17.903 19.000 0.002 0.000 1.028 138 A HN 1.824 nan 8.150 nan 0.000 0.511 139 G N -1.536 107.266 108.800 0.002 0.000 2.132 139 G HA2 -0.030 3.930 3.960 0.000 0.000 0.234 139 G HA3 -0.030 3.930 3.960 0.000 0.000 0.234 139 G C 0.659 175.561 174.900 0.003 0.000 0.989 139 G CA 0.186 45.287 45.100 0.002 0.000 0.676 139 G HN 1.338 nan 8.290 nan 0.000 0.522 140 G N -0.832 107.970 108.800 0.003 0.000 2.547 140 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 140 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 140 G C -0.347 174.555 174.900 0.004 0.000 1.211 140 G CA -0.036 45.066 45.100 0.004 0.000 0.950 140 G HN 0.530 nan 8.290 nan 0.000 0.504 141 K N -0.532 119.871 120.400 0.005 0.000 2.443 141 K HA 0.496 4.816 4.320 0.000 0.000 0.252 141 K C -0.930 175.674 176.600 0.006 0.000 0.933 141 K CA -0.659 55.631 56.287 0.005 0.000 0.792 141 K CB 1.328 33.831 32.500 0.005 0.000 1.185 141 K HN 0.283 nan 8.250 nan 0.000 0.425 142 I N 5.366 125.940 120.570 0.007 0.000 2.442 142 I HA 0.203 4.373 4.170 0.000 0.000 0.279 142 I C 0.226 176.348 176.117 0.009 0.000 1.081 142 I CA -0.601 60.704 61.300 0.009 0.000 1.197 142 I CB 0.648 38.653 38.000 0.009 0.000 1.394 142 I HN 0.548 nan 8.210 nan 0.000 0.488 143 E N 4.670 124.876 120.200 0.010 0.000 2.319 143 E HA 0.361 4.711 4.350 0.000 0.000 0.268 143 E C -0.421 176.187 176.600 0.013 0.000 1.050 143 E CA -0.869 55.537 56.400 0.010 0.000 0.878 143 E CB 1.105 30.811 29.700 0.009 0.000 1.066 143 E HN 0.554 nan 8.360 nan 0.000 0.406 144 E N 0.000 120.208 120.200 0.014 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.411 56.400 0.018 0.000 0.976 144 E CB 0.000 29.710 29.700 0.017 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440