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 2z4l_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 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.918 122.141 121.223 -0.000 0.000 2.371 3 L HA 0.073 4.413 4.340 0.000 0.000 0.234 3 L C 1.239 178.109 176.870 -0.000 0.000 1.230 3 L CA 1.394 56.234 54.840 -0.000 0.000 0.825 3 L CB -0.006 42.053 42.059 -0.000 0.000 1.157 3 L HN 0.522 nan 8.230 nan 0.000 0.565 4 N N -1.634 117.066 118.700 -0.000 0.000 3.078 4 N HA -0.381 4.359 4.740 0.000 0.000 0.221 4 N C 1.292 176.802 175.510 0.000 0.000 0.163 4 N CA 1.603 54.653 53.050 0.000 0.000 3.866 4 N CB -1.220 37.267 38.487 0.000 0.000 1.005 4 N HN 0.903 nan 8.380 nan 0.000 0.246 5 T N 1.583 116.137 114.554 0.000 0.000 2.755 5 T HA -0.211 4.139 4.350 0.000 0.000 0.266 5 T C 0.973 175.673 174.700 0.000 0.000 1.041 5 T CA 1.771 63.871 62.100 0.000 0.000 1.147 5 T CB -1.054 67.814 68.868 0.000 0.000 0.847 5 T HN 0.504 nan 8.240 nan 0.000 0.478 6 L N 0.420 121.643 121.223 0.000 0.000 2.313 6 L HA 0.715 5.055 4.340 0.000 0.000 0.282 6 L C -0.476 176.394 176.870 0.000 0.000 1.092 6 L CA -0.833 54.007 54.840 0.000 0.000 0.831 6 L CB 1.042 43.101 42.059 0.000 0.000 1.159 6 L HN -0.047 nan 8.230 nan 0.000 0.442 7 S N 2.538 118.238 115.700 0.000 0.000 2.648 7 S HA 0.728 5.198 4.470 0.000 0.000 0.305 7 S C -2.048 172.552 174.600 0.000 0.000 1.094 7 S CA -0.891 57.309 58.200 0.000 0.000 0.983 7 S CB 1.498 64.698 63.200 0.000 0.000 1.101 7 S HN 0.657 nan 8.310 nan 0.000 0.514 8 P HA 0.399 nan 4.420 nan 0.000 0.271 8 P C -0.092 177.208 177.300 0.000 0.000 1.244 8 P CA -0.396 62.705 63.100 0.000 0.000 0.793 8 P CB 0.116 31.817 31.700 0.000 0.000 0.984 9 A N 0.725 123.545 122.820 0.000 0.000 2.311 9 A HA 0.096 4.416 4.320 0.000 0.000 0.269 9 A C 0.509 178.094 177.584 0.001 0.000 1.514 9 A CA 0.346 52.383 52.037 0.001 0.000 0.827 9 A CB -0.445 18.555 19.000 0.001 0.000 1.358 9 A HN 0.515 nan 8.150 nan 0.000 0.549 10 E N -1.278 118.922 120.200 0.001 0.000 2.989 10 E HA 0.456 4.806 4.350 0.000 0.000 0.224 10 E C 0.215 176.816 176.600 0.001 0.000 1.175 10 E CA 0.629 57.029 56.400 0.001 0.000 1.300 10 E CB -0.005 29.695 29.700 0.001 0.000 1.422 10 E HN 1.028 nan 8.360 nan 0.000 0.439 11 G N -0.431 108.369 108.800 0.001 0.000 3.272 11 G HA2 -0.172 3.788 3.960 0.000 0.000 0.219 11 G HA3 -0.172 3.788 3.960 0.000 0.000 0.219 11 G C 1.246 176.147 174.900 0.001 0.000 0.952 11 G CA 0.106 45.207 45.100 0.001 0.000 0.833 11 G HN 0.193 nan 8.290 nan 0.000 0.608 12 S N 0.589 116.290 115.700 0.001 0.000 2.488 12 S HA 0.054 4.524 4.470 0.000 0.000 0.246 12 S C 1.128 175.728 174.600 0.001 0.000 0.992 12 S CA 1.045 59.246 58.200 0.001 0.000 0.963 12 S CB -0.027 63.173 63.200 0.001 0.000 0.754 12 S HN 0.501 nan 8.310 nan 0.000 0.519 13 K N 0.139 120.539 120.400 0.001 0.000 2.395 13 K HA 0.514 4.834 4.320 0.000 0.000 0.245 13 K C -0.252 176.348 176.600 0.001 0.000 1.017 13 K CA -0.765 55.523 56.287 0.001 0.000 0.852 13 K CB 0.964 33.465 32.500 0.001 0.000 1.311 13 K HN -0.300 nan 8.250 nan 0.000 0.452 14 K N 0.248 120.649 120.400 0.001 0.000 3.017 14 K HA 0.218 4.538 4.320 0.000 0.000 0.178 14 K C 0.248 176.849 176.600 0.002 0.000 1.103 14 K CA 0.534 56.822 56.287 0.002 0.000 1.084 14 K CB 0.484 32.985 32.500 0.002 0.000 0.711 14 K HN 0.788 nan 8.250 nan 0.000 0.416 15 A N 0.946 123.767 122.820 0.002 0.000 4.920 15 A HA -0.225 4.095 4.320 0.000 0.000 0.357 15 A C 0.851 178.436 177.584 0.002 0.000 1.642 15 A CA 2.140 54.178 52.037 0.002 0.000 0.716 15 A CB -1.754 17.247 19.000 0.002 0.000 1.508 15 A HN 1.162 nan 8.150 nan 0.000 0.443 16 G N -1.934 106.867 108.800 0.002 0.000 2.348 16 G HA2 0.537 4.497 3.960 0.000 0.000 0.606 16 G HA3 0.537 4.497 3.960 0.000 0.000 0.606 16 G C -0.434 174.467 174.900 0.003 0.000 1.466 16 G CA 0.538 45.640 45.100 0.002 0.000 0.950 16 G HN 1.976 nan 8.290 nan 0.000 0.657 17 K N 0.052 120.454 120.400 0.003 0.000 2.339 17 K HA 0.452 4.772 4.320 0.000 0.000 0.260 17 K C 0.687 177.289 176.600 0.003 0.000 0.989 17 K CA 0.378 56.667 56.287 0.004 0.000 0.888 17 K CB 0.819 33.321 32.500 0.005 0.000 0.983 17 K HN 0.602 nan 8.250 nan 0.000 0.515 18 R N -0.399 120.104 120.500 0.004 0.000 3.246 18 R HA 0.142 4.482 4.340 0.000 0.000 0.144 18 R C -0.436 175.866 176.300 0.003 0.000 0.772 18 R CA 0.005 56.107 56.100 0.003 0.000 1.364 18 R CB -0.411 29.891 30.300 0.003 0.000 1.665 18 R HN 0.584 nan 8.270 nan 0.000 0.520 19 L N -0.174 121.052 121.223 0.005 0.000 0.592 19 L HA -0.204 4.136 4.340 0.000 0.000 0.356 19 L C 0.781 177.653 176.870 0.004 0.000 0.995 19 L CA 1.397 56.240 54.840 0.005 0.000 1.223 19 L CB -1.159 40.903 42.059 0.005 0.000 0.013 19 L HN 0.574 nan 8.230 nan 0.000 0.094 20 G N 0.191 108.993 108.800 0.004 0.000 2.341 20 G HA2 -0.290 3.670 3.960 0.000 0.000 0.292 20 G HA3 -0.290 3.670 3.960 0.000 0.000 0.292 20 G C 0.290 175.192 174.900 0.003 0.000 1.021 20 G CA 0.689 45.790 45.100 0.002 0.000 0.905 20 G HN 0.625 nan 8.290 nan 0.000 0.508 21 R N -0.048 120.454 120.500 0.004 0.000 2.738 21 R HA 0.527 4.867 4.340 0.000 0.000 0.280 21 R C 0.892 177.195 176.300 0.005 0.000 1.456 21 R CA -0.220 55.883 56.100 0.004 0.000 1.612 21 R CB 0.172 30.474 30.300 0.003 0.000 1.286 21 R HN 1.678 nan 8.270 nan 0.000 0.660 22 G N 1.067 109.870 108.800 0.005 0.000 2.870 22 G HA2 -0.285 3.675 3.960 0.000 0.000 0.685 22 G HA3 -0.285 3.675 3.960 0.000 0.000 0.685 22 G C 0.888 175.792 174.900 0.008 0.000 1.556 22 G CA -0.488 44.616 45.100 0.006 0.000 1.042 22 G HN 0.281 nan 8.290 nan 0.000 0.592 23 I N 2.401 122.977 120.570 0.009 0.000 2.194 23 I HA -0.090 4.080 4.170 0.000 0.000 0.246 23 I C 3.121 179.243 176.117 0.008 0.000 1.093 23 I CA 2.713 64.019 61.300 0.010 0.000 1.355 23 I CB -0.929 37.077 38.000 0.010 0.000 1.046 23 I HN 0.899 nan 8.210 nan 0.000 0.413 24 G N 0.339 109.142 108.800 0.006 0.000 2.574 24 G HA2 -0.387 3.573 3.960 0.000 0.000 0.220 24 G HA3 -0.387 3.573 3.960 0.000 0.000 0.220 24 G C 1.792 176.695 174.900 0.006 0.000 1.173 24 G CA 1.794 46.898 45.100 0.005 0.000 0.772 24 G HN 0.540 nan 8.290 nan 0.000 0.585 25 S N 0.095 115.799 115.700 0.006 0.000 2.423 25 S HA 0.102 4.572 4.470 0.000 0.000 0.238 25 S C 2.144 176.748 174.600 0.007 0.000 1.028 25 S CA 1.497 59.701 58.200 0.006 0.000 1.000 25 S CB -0.690 62.514 63.200 0.006 0.000 0.797 25 S HN 1.965 nan 8.310 nan 0.000 0.487 26 G N 0.010 108.815 108.800 0.008 0.000 2.157 26 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 26 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 26 G C 0.029 174.936 174.900 0.011 0.000 0.979 26 G CA 0.272 45.377 45.100 0.009 0.000 0.650 26 G HN 0.800 nan 8.290 nan 0.000 0.529 27 L N 0.659 121.889 121.223 0.011 0.000 2.745 27 L HA 0.567 4.907 4.340 0.000 0.000 0.296 27 L C 1.565 178.443 176.870 0.014 0.000 1.362 27 L CA 0.208 55.056 54.840 0.014 0.000 0.724 27 L CB 0.383 42.449 42.059 0.011 0.000 1.069 27 L HN 0.282 nan 8.230 nan 0.000 0.535 28 G N 0.665 109.474 108.800 0.016 0.000 2.519 28 G HA2 0.001 3.961 3.960 0.000 0.000 0.161 28 G HA3 0.001 3.961 3.960 0.000 0.000 0.161 28 G C 0.475 175.384 174.900 0.015 0.000 1.671 28 G CA -0.085 45.024 45.100 0.015 0.000 1.028 28 G HN 0.504 nan 8.290 nan 0.000 0.486 29 K N -1.238 119.172 120.400 0.017 0.000 2.218 29 K HA 0.151 4.471 4.320 0.000 0.000 0.250 29 K C 0.996 177.605 176.600 0.014 0.000 1.024 29 K CA 1.229 57.521 56.287 0.009 0.000 0.842 29 K CB -0.323 32.182 32.500 0.009 0.000 1.041 29 K HN 1.187 nan 8.250 nan 0.000 0.522 30 T N -4.938 109.608 114.554 -0.013 0.000 7.714 30 T HA -0.233 4.117 4.350 0.000 0.000 0.312 30 T C 1.021 175.728 174.700 0.011 0.000 1.937 30 T CA 1.547 63.640 62.100 -0.011 0.000 2.886 30 T CB -2.682 66.224 68.868 0.063 0.000 2.426 30 T HN 1.875 nan 8.240 nan 0.000 1.226 31 G N 1.403 110.207 108.800 0.007 0.000 2.447 31 G HA2 0.206 4.166 3.960 0.000 0.000 0.293 31 G HA3 0.206 4.166 3.960 0.000 0.000 0.293 31 G C 1.681 176.590 174.900 0.016 0.000 0.894 31 G CA 0.785 45.891 45.100 0.009 0.000 1.066 31 G HN 2.497 nan 8.290 nan 0.000 0.503 32 G N -0.248 108.567 108.800 0.025 0.000 2.390 32 G HA2 -0.241 3.719 3.960 0.000 0.000 0.299 32 G HA3 -0.241 3.719 3.960 0.000 0.000 0.299 32 G C 0.932 175.848 174.900 0.027 0.000 1.002 32 G CA 1.163 46.280 45.100 0.027 0.000 0.979 32 G HN 1.776 nan 8.290 nan 0.000 0.513 33 R N -0.869 119.651 120.500 0.034 0.000 2.541 33 R HA 0.522 4.862 4.340 0.000 0.000 0.332 33 R C 1.031 177.360 176.300 0.048 0.000 0.951 33 R CA 0.521 56.640 56.100 0.031 0.000 1.136 33 R CB 0.270 30.582 30.300 0.020 0.000 1.449 33 R HN 1.796 nan 8.270 nan 0.000 0.531 34 G N 1.178 110.026 108.800 0.080 0.000 2.660 34 G HA2 -0.232 3.728 3.960 0.000 0.000 0.247 34 G HA3 -0.232 3.728 3.960 0.000 0.000 0.247 34 G C -1.607 173.416 174.900 0.205 0.000 1.328 34 G CA -0.598 44.581 45.100 0.133 0.000 0.884 34 G HN 0.387 nan 8.290 nan 0.000 0.531 35 H N 1.619 120.691 119.070 0.003 0.000 2.504 35 H HA 0.621 5.177 4.556 0.000 0.000 0.322 35 H C 0.870 176.200 175.328 0.004 0.000 1.055 35 H CA 0.431 56.481 56.048 0.003 0.000 1.231 35 H CB 1.064 30.827 29.762 0.002 0.000 1.417 35 H HN 0.879 nan 8.280 nan 0.000 0.472 36 K N 1.237 121.652 120.400 0.025 0.000 1.135 36 K HA -0.101 4.219 4.320 0.000 0.000 0.764 36 K C 0.279 176.897 176.600 0.030 0.000 1.864 36 K CA 1.093 57.391 56.287 0.019 0.000 1.361 36 K CB -0.551 31.969 32.500 0.033 0.000 2.469 36 K HN 1.131 nan 8.250 nan 0.000 0.418 37 G N -0.176 108.637 108.800 0.023 0.000 2.629 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 37 G C 0.130 175.043 174.900 0.021 0.000 1.232 37 G CA 0.490 45.604 45.100 0.023 0.000 0.803 37 G HN 0.687 nan 8.290 nan 0.000 0.638 38 Q N -0.080 119.734 119.800 0.024 0.000 2.124 38 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 38 Q C 2.449 178.465 176.000 0.027 0.000 0.977 38 Q CA 1.657 57.477 55.803 0.028 0.000 0.850 38 Q CB -0.173 28.589 28.738 0.039 0.000 0.901 38 Q HN 0.545 nan 8.270 nan 0.000 0.429 39 K N 0.751 121.166 120.400 0.026 0.000 2.286 39 K HA -0.102 4.218 4.320 0.000 0.000 0.203 39 K C 1.348 177.960 176.600 0.020 0.000 1.045 39 K CA 0.932 57.234 56.287 0.025 0.000 0.935 39 K CB -0.189 32.325 32.500 0.023 0.000 0.737 39 K HN 0.297 nan 8.250 nan 0.000 0.460 40 S N -0.208 115.502 115.700 0.016 0.000 2.738 40 S HA 0.541 5.011 4.470 0.000 0.000 0.284 40 S C -0.446 174.157 174.600 0.005 0.000 1.146 40 S CA -0.857 57.347 58.200 0.008 0.000 0.997 40 S CB 1.822 65.022 63.200 0.001 0.000 1.081 40 S HN 0.301 nan 8.310 nan 0.000 0.553 41 R N -0.534 119.965 120.500 -0.002 0.000 1.375 41 R HA -0.091 4.249 4.340 0.000 0.000 0.445 41 R C -0.198 176.104 176.300 0.002 0.000 1.333 41 R CA 0.456 56.555 56.100 -0.002 0.000 1.298 41 R CB -1.765 28.535 30.300 -0.000 0.000 3.461 41 R HN 1.199 nan 8.270 nan 0.000 0.516 42 S N 0.698 116.398 115.700 0.001 0.000 2.569 42 S HA 0.361 4.831 4.470 0.000 0.000 0.274 42 S C 1.593 176.197 174.600 0.005 0.000 1.353 42 S CA 0.121 58.322 58.200 0.002 0.000 1.023 42 S CB 1.339 64.540 63.200 0.000 0.000 0.876 42 S HN 1.731 nan 8.310 nan 0.000 0.540 43 G N 1.223 110.026 108.800 0.006 0.000 2.284 43 G HA2 -0.215 3.745 3.960 0.000 0.000 0.268 43 G HA3 -0.215 3.745 3.960 0.000 0.000 0.268 43 G C 0.688 175.596 174.900 0.014 0.000 0.980 43 G CA 0.492 45.597 45.100 0.008 0.000 0.631 43 G HN 1.625 nan 8.290 nan 0.000 0.548 44 G N -0.124 108.685 108.800 0.015 0.000 2.391 44 G HA2 0.621 4.581 3.960 0.000 0.000 0.234 44 G HA3 0.621 4.581 3.960 0.000 0.000 0.234 44 G C 0.727 175.644 174.900 0.027 0.000 1.284 44 G CA 1.226 46.338 45.100 0.021 0.000 0.873 44 G HN 2.025 nan 8.290 nan 0.000 0.549 45 G N -0.503 108.321 108.800 0.039 0.000 2.653 45 G HA2 0.395 4.355 3.960 0.000 0.000 0.656 45 G HA3 0.395 4.355 3.960 0.000 0.000 0.656 45 G C -0.397 174.548 174.900 0.074 0.000 1.419 45 G CA -0.258 44.872 45.100 0.050 0.000 0.862 45 G HN 1.861 nan 8.290 nan 0.000 0.639 46 V N 0.327 120.306 119.914 0.108 0.000 3.133 46 V HA 0.813 4.933 4.120 0.000 0.000 0.305 46 V C 1.367 177.558 176.094 0.162 0.000 1.084 46 V CA -0.059 62.357 62.300 0.192 0.000 1.089 46 V CB 1.042 33.033 31.823 0.280 0.000 1.073 46 V HN 1.412 nan 8.190 nan 0.000 0.477 47 R N 2.112 122.710 120.500 0.164 0.000 2.919 47 R HA 0.242 4.582 4.340 0.000 0.000 0.284 47 R C -0.023 176.353 176.300 0.126 0.000 1.104 47 R CA -0.429 55.717 56.100 0.076 0.000 1.207 47 R CB 0.264 30.538 30.300 -0.043 0.000 1.162 47 R HN 0.768 nan 8.270 nan 0.000 0.561 48 R N 0.073 120.613 120.500 0.067 0.000 2.442 48 R HA 0.200 4.540 4.340 0.000 0.000 0.291 48 R C 0.382 176.753 176.300 0.119 0.000 1.069 48 R CA 0.541 56.678 56.100 0.062 0.000 1.022 48 R CB 0.567 30.864 30.300 -0.004 0.000 0.976 48 R HN 0.949 nan 8.270 nan 0.000 0.443 49 G N 2.958 111.844 108.800 0.143 0.000 2.393 49 G HA2 -0.307 3.653 3.960 0.000 0.000 0.299 49 G HA3 -0.307 3.653 3.960 0.000 0.000 0.299 49 G C -0.283 174.847 174.900 0.384 0.000 0.990 49 G CA 0.101 45.337 45.100 0.226 0.000 1.118 49 G HN 0.715 nan 8.290 nan 0.000 0.513 50 F N 1.396 121.415 119.950 0.115 0.000 2.366 50 F HA 0.332 4.859 4.527 0.000 0.000 0.328 50 F C 0.846 176.678 175.800 0.054 0.000 1.180 50 F CA -1.200 56.856 58.000 0.093 0.000 1.232 50 F CB 0.328 39.369 39.000 0.067 0.000 1.513 50 F HN 0.270 nan 8.300 nan 0.000 0.540 51 E N 3.867 124.085 120.200 0.029 0.000 2.672 51 E HA -0.011 4.339 4.350 0.000 0.000 0.234 51 E C 1.284 177.665 176.600 -0.364 0.000 1.162 51 E CA 0.765 57.091 56.400 -0.124 0.000 0.952 51 E CB -0.009 29.667 29.700 -0.041 0.000 0.987 51 E HN 0.953 nan 8.360 nan 0.000 0.507 52 G N 4.432 112.949 108.800 -0.471 0.000 2.723 52 G HA2 -0.418 3.542 3.960 0.000 0.000 0.356 52 G HA3 -0.418 3.542 3.960 0.000 0.000 0.356 52 G C 0.879 175.233 174.900 -0.909 0.000 1.164 52 G CA 0.579 45.358 45.100 -0.534 0.000 0.939 52 G HN 0.717 nan 8.290 nan 0.000 0.570 53 G N -0.356 108.189 108.800 -0.424 0.000 2.663 53 G HA2 0.472 4.432 3.960 0.000 0.000 0.200 53 G HA3 0.472 4.432 3.960 0.000 0.000 0.200 53 G C 0.845 175.763 174.900 0.030 0.000 1.114 53 G CA 1.169 46.177 45.100 -0.153 0.000 0.861 53 G HN 1.088 nan 8.290 nan 0.000 0.702 54 Q N -0.280 119.495 119.800 -0.042 0.000 3.055 54 Q HA 0.371 4.711 4.340 0.000 0.000 0.190 54 Q C 0.165 176.176 176.000 0.017 0.000 1.173 54 Q CA -0.212 55.586 55.803 -0.008 0.000 1.266 54 Q CB 0.323 29.041 28.738 -0.034 0.000 1.338 54 Q HN 0.096 nan 8.270 nan 0.000 0.707 55 M N 1.727 121.319 119.600 -0.013 0.000 2.143 55 M HA 0.277 4.757 4.480 0.000 0.000 0.348 55 M C -2.323 173.930 176.300 -0.079 0.000 1.375 55 M CA -1.935 53.338 55.300 -0.045 0.000 1.124 55 M CB 1.014 33.582 32.600 -0.053 0.000 1.669 55 M HN 0.394 nan 8.290 nan 0.000 0.469 56 P HA -0.087 nan 4.420 nan 0.000 0.271 56 P C 0.461 177.645 177.300 -0.192 0.000 1.238 56 P CA -0.294 62.702 63.100 -0.175 0.000 0.794 56 P CB 0.457 31.908 31.700 -0.415 0.000 0.959 57 L N 2.079 123.268 121.223 -0.057 0.000 2.056 57 L HA -0.120 4.220 4.340 0.000 0.000 0.207 57 L C 1.652 178.526 176.870 0.007 0.000 1.078 57 L CA 1.616 56.460 54.840 0.006 0.000 0.749 57 L CB -1.788 40.321 42.059 0.082 0.000 0.901 57 L HN 0.441 nan 8.230 nan 0.000 0.433 58 Y N -1.875 118.442 120.300 0.028 0.000 2.497 58 Y HA 0.219 4.769 4.550 0.000 0.000 0.345 58 Y C 1.519 177.426 175.900 0.011 0.000 1.204 58 Y CA -0.205 57.904 58.100 0.014 0.000 1.265 58 Y CB -0.628 37.836 38.460 0.008 0.000 1.121 58 Y HN 0.040 nan 8.280 nan 0.000 0.493 59 R N 0.626 120.975 120.500 -0.252 0.000 3.199 59 R HA 0.213 4.553 4.340 0.000 0.000 0.158 59 R C 2.048 178.295 176.300 -0.089 0.000 1.302 59 R CA 0.689 56.655 56.100 -0.222 0.000 1.139 59 R CB -0.463 29.642 30.300 -0.324 0.000 1.304 59 R HN 0.346 nan 8.270 nan 0.000 0.483 60 R N 1.001 121.455 120.500 -0.076 0.000 2.154 60 R HA -0.091 4.249 4.340 0.000 0.000 0.248 60 R C 0.157 176.456 176.300 -0.001 0.000 1.155 60 R CA 0.997 57.078 56.100 -0.031 0.000 0.979 60 R CB -0.632 29.655 30.300 -0.023 0.000 0.869 60 R HN -0.077 nan 8.270 nan 0.000 0.452 61 L N 2.092 123.322 121.223 0.011 0.000 2.281 61 L HA 0.242 4.582 4.340 0.000 0.000 0.285 61 L C -1.781 175.117 176.870 0.047 0.000 1.074 61 L CA -1.871 52.998 54.840 0.047 0.000 0.817 61 L CB 0.345 42.448 42.059 0.074 0.000 1.168 61 L HN -0.131 nan 8.230 nan 0.000 0.434 62 P HA 0.108 nan 4.420 nan 0.000 0.278 62 P C -1.115 176.203 177.300 0.030 0.000 1.268 62 P CA -0.301 62.835 63.100 0.059 0.000 0.813 62 P CB 0.328 32.083 31.700 0.091 0.000 1.180 63 K N 0.111 120.512 120.400 0.001 0.000 2.545 63 K HA 0.426 4.746 4.320 0.000 0.000 0.252 63 K C -1.093 175.463 176.600 -0.073 0.000 0.948 63 K CA -0.563 55.635 56.287 -0.150 0.000 0.827 63 K CB 0.711 33.139 32.500 -0.120 0.000 1.128 63 K HN 0.277 nan 8.250 nan 0.000 0.429 64 F N 1.146 121.127 119.950 0.052 0.000 2.467 64 F HA 0.435 4.962 4.527 0.000 0.000 0.349 64 F C 0.737 176.588 175.800 0.085 0.000 1.182 64 F CA -1.014 57.024 58.000 0.063 0.000 1.279 64 F CB 0.125 39.160 39.000 0.058 0.000 1.626 64 F HN 0.677 nan 8.300 nan 0.000 0.596 65 G N 1.321 110.179 108.800 0.096 0.000 2.393 65 G HA2 0.232 4.192 3.960 0.000 0.000 0.268 65 G HA3 0.232 4.192 3.960 0.000 0.000 0.268 65 G C -0.567 174.495 174.900 0.271 0.000 1.472 65 G CA -0.087 45.078 45.100 0.109 0.000 1.059 65 G HN 0.858 nan 8.290 nan 0.000 0.555 66 F N -0.782 119.192 119.950 0.040 0.000 2.144 66 F HA -0.116 4.411 4.527 0.000 0.000 0.510 66 F C -0.056 175.773 175.800 0.050 0.000 1.277 66 F CA 0.076 58.103 58.000 0.045 0.000 1.638 66 F CB -1.331 37.703 39.000 0.056 0.000 2.620 66 F HN 0.990 nan 8.300 nan 0.000 0.724 67 T N 3.329 117.575 114.554 -0.513 0.000 2.861 67 T HA 0.563 4.913 4.350 0.000 0.000 0.287 67 T C 0.951 175.260 174.700 -0.651 0.000 1.003 67 T CA -0.250 61.553 62.100 -0.494 0.000 0.977 67 T CB 1.543 70.296 68.868 -0.192 0.000 0.996 67 T HN 1.349 nan 8.240 nan 0.000 0.448 68 S N 2.510 117.898 115.700 -0.520 0.000 2.407 68 S HA -0.346 4.124 4.470 0.000 0.000 0.244 68 S C 1.595 176.094 174.600 -0.168 0.000 1.077 68 S CA 1.363 59.368 58.200 -0.325 0.000 1.159 68 S CB -0.819 62.290 63.200 -0.152 0.000 1.045 68 S HN 0.866 nan 8.310 nan 0.000 0.438 69 R N 0.732 121.166 120.500 -0.109 0.000 3.953 69 R HA -0.157 4.183 4.340 0.000 0.000 0.340 69 R C 0.777 177.081 176.300 0.007 0.000 1.195 69 R CA 1.627 57.704 56.100 -0.038 0.000 0.929 69 R CB -1.684 28.606 30.300 -0.017 0.000 1.402 69 R HN 0.831 nan 8.270 nan 0.000 0.540 70 K N -2.594 117.814 120.400 0.014 0.000 2.782 70 K HA 0.274 4.594 4.320 0.000 0.000 0.193 70 K C 1.379 178.034 176.600 0.091 0.000 1.592 70 K CA 0.567 56.902 56.287 0.081 0.000 1.247 70 K CB -0.030 32.533 32.500 0.105 0.000 1.691 70 K HN 0.055 nan 8.250 nan 0.000 0.605 71 A N 1.217 124.061 122.820 0.040 0.000 2.121 71 A HA 0.036 4.356 4.320 0.000 0.000 0.218 71 A C 2.099 179.700 177.584 0.029 0.000 1.154 71 A CA 1.607 53.669 52.037 0.040 0.000 0.679 71 A CB -0.513 18.489 19.000 0.003 0.000 0.795 71 A HN 0.407 nan 8.150 nan 0.000 0.458 72 A N 0.700 123.526 122.820 0.010 0.000 1.933 72 A HA -0.035 4.285 4.320 0.000 0.000 0.218 72 A C 1.814 179.393 177.584 -0.008 0.000 1.175 72 A CA 1.339 53.374 52.037 -0.004 0.000 0.628 72 A CB -0.638 18.353 19.000 -0.014 0.000 0.814 72 A HN 1.004 nan 8.150 nan 0.000 0.444 73 I N -3.483 117.084 120.570 -0.005 0.000 3.858 73 I HA 0.253 4.423 4.170 0.000 0.000 0.325 73 I C -0.487 175.607 176.117 -0.039 0.000 1.403 73 I CA 0.048 61.312 61.300 -0.060 0.000 1.169 73 I CB -0.045 37.877 38.000 -0.131 0.000 1.077 73 I HN -0.085 nan 8.210 nan 0.000 0.403 74 T N 2.220 116.800 114.554 0.043 0.000 2.864 74 T HA 0.708 5.058 4.350 0.000 0.000 0.299 74 T C 0.177 174.908 174.700 0.050 0.000 1.011 74 T CA -0.371 61.788 62.100 0.097 0.000 0.975 74 T CB 1.515 70.480 68.868 0.162 0.000 0.962 74 T HN 0.422 nan 8.240 nan 0.000 0.448 75 A N 2.749 125.591 122.820 0.037 0.000 2.239 75 A HA 0.770 5.090 4.320 0.000 0.000 0.303 75 A C -0.060 177.541 177.584 0.029 0.000 1.114 75 A CA -0.671 51.379 52.037 0.022 0.000 0.871 75 A CB 0.689 19.693 19.000 0.008 0.000 1.201 75 A HN 0.740 nan 8.150 nan 0.000 0.506 76 E N 0.390 120.602 120.200 0.019 0.000 2.235 76 E HA 0.502 4.852 4.350 0.000 0.000 0.252 76 E C -1.210 175.398 176.600 0.014 0.000 0.886 76 E CA -0.298 56.113 56.400 0.018 0.000 0.767 76 E CB 0.711 30.420 29.700 0.015 0.000 1.205 76 E HN 0.551 nan 8.360 nan 0.000 0.421 77 I N 3.396 123.975 120.570 0.016 0.000 2.764 77 I HA 0.363 4.533 4.170 0.000 0.000 0.294 77 I C 0.492 176.615 176.117 0.010 0.000 1.045 77 I CA -0.381 60.927 61.300 0.012 0.000 1.340 77 I CB 0.952 38.961 38.000 0.014 0.000 1.436 77 I HN 0.447 nan 8.210 nan 0.000 0.567 78 R N 3.572 124.077 120.500 0.008 0.000 2.837 78 R HA 0.437 4.777 4.340 0.000 0.000 0.271 78 R C 0.313 176.616 176.300 0.006 0.000 0.993 78 R CA -0.935 55.169 56.100 0.007 0.000 0.931 78 R CB 1.483 31.786 30.300 0.005 0.000 1.206 78 R HN 0.518 nan 8.270 nan 0.000 0.474 79 L N 0.976 122.202 121.223 0.005 0.000 2.275 79 L HA -0.143 4.197 4.340 0.000 0.000 0.215 79 L C 2.055 178.928 176.870 0.004 0.000 1.119 79 L CA 1.417 56.260 54.840 0.005 0.000 0.790 79 L CB -0.235 41.826 42.059 0.004 0.000 0.919 79 L HN 0.798 nan 8.230 nan 0.000 0.443 80 S N -1.352 114.350 115.700 0.004 0.000 2.399 80 S HA -0.111 4.359 4.470 0.000 0.000 0.231 80 S C 0.894 175.495 174.600 0.003 0.000 1.022 80 S CA 0.532 58.733 58.200 0.003 0.000 0.983 80 S CB -0.409 62.792 63.200 0.003 0.000 0.803 80 S HN 0.378 nan 8.310 nan 0.000 0.480 81 D N 1.805 122.207 120.400 0.003 0.000 2.158 81 D HA 0.334 4.974 4.640 0.000 0.000 0.275 81 D C 1.627 177.929 176.300 0.003 0.000 1.170 81 D CA 0.284 54.285 54.000 0.003 0.000 1.007 81 D CB -0.274 40.529 40.800 0.004 0.000 1.144 81 D HN 0.251 nan 8.370 nan 0.000 0.509 82 L N -1.055 120.170 121.223 0.004 0.000 3.530 82 L HA -0.375 3.965 4.340 0.000 0.000 0.357 82 L C 1.923 178.794 176.870 0.003 0.000 2.051 82 L CA 2.012 56.854 54.840 0.004 0.000 2.804 82 L CB -1.703 40.359 42.059 0.004 0.000 1.640 82 L HN 0.469 nan 8.230 nan 0.000 0.757 83 A N 0.067 122.888 122.820 0.002 0.000 2.121 83 A HA -0.110 4.210 4.320 0.000 0.000 0.218 83 A C 1.673 179.258 177.584 0.001 0.000 1.154 83 A CA 1.872 53.910 52.037 0.002 0.000 0.679 83 A CB -0.425 18.576 19.000 0.002 0.000 0.795 83 A HN 0.694 nan 8.150 nan 0.000 0.458 84 K N -0.782 119.619 120.400 0.001 0.000 2.514 84 K HA 0.387 4.707 4.320 0.000 0.000 0.207 84 K C 0.361 176.961 176.600 0.000 0.000 1.035 84 K CA 0.058 56.345 56.287 0.001 0.000 1.113 84 K CB 0.282 32.782 32.500 0.000 0.000 0.846 84 K HN 0.016 nan 8.250 nan 0.000 0.491 85 V N 2.040 121.955 119.914 0.001 0.000 3.623 85 V HA -0.062 4.058 4.120 0.000 0.000 0.274 85 V C -0.237 175.857 176.094 0.000 0.000 1.244 85 V CA 0.587 62.888 62.300 0.001 0.000 1.182 85 V CB -1.438 30.386 31.823 0.002 0.000 0.925 85 V HN 0.714 nan 8.190 nan 0.000 0.462 86 E N 0.360 120.560 120.200 0.000 0.000 3.439 86 E HA 0.036 4.386 4.350 0.000 0.000 0.149 86 E C 0.160 176.760 176.600 0.000 0.000 1.846 86 E CA 1.309 57.709 56.400 -0.000 0.000 0.770 86 E CB -1.303 28.397 29.700 -0.001 0.000 1.082 86 E HN 1.422 nan 8.360 nan 0.000 0.357 87 G N 1.031 109.831 108.800 0.001 0.000 2.615 87 G HA2 0.174 4.134 3.960 0.000 0.000 0.218 87 G HA3 0.174 4.134 3.960 0.000 0.000 0.218 87 G C 0.663 175.564 174.900 0.001 0.000 1.339 87 G CA -0.027 45.074 45.100 0.001 0.000 0.884 87 G HN 1.309 nan 8.290 nan 0.000 0.559 88 G N -2.080 106.721 108.800 0.002 0.000 2.543 88 G HA2 0.661 4.621 3.960 0.000 0.000 0.267 88 G HA3 0.661 4.621 3.960 0.000 0.000 0.267 88 G C 0.970 175.872 174.900 0.003 0.000 1.406 88 G CA 0.874 45.975 45.100 0.002 0.000 1.048 88 G HN 2.430 nan 8.290 nan 0.000 0.548 89 V N -1.386 118.530 119.914 0.004 0.000 5.008 89 V HA -0.187 3.933 4.120 0.000 0.000 0.396 89 V C 0.071 176.168 176.094 0.005 0.000 0.688 89 V CA 0.248 62.551 62.300 0.004 0.000 1.527 89 V CB -0.704 31.121 31.823 0.004 0.000 1.817 89 V HN 0.750 nan 8.190 nan 0.000 0.473 90 V N 7.898 127.815 119.914 0.006 0.000 2.149 90 V HA 0.204 4.324 4.120 0.000 0.000 0.245 90 V C 0.942 177.041 176.094 0.008 0.000 1.349 90 V CA 0.220 62.524 62.300 0.006 0.000 1.289 90 V CB 0.294 32.122 31.823 0.008 0.000 1.401 90 V HN 0.928 nan 8.190 nan 0.000 0.501 91 D N 1.893 122.297 120.400 0.006 0.000 2.364 91 D HA 0.025 4.665 4.640 0.000 0.000 0.236 91 D C 1.537 177.842 176.300 0.009 0.000 1.221 91 D CA -0.023 53.982 54.000 0.007 0.000 0.891 91 D CB 1.101 41.904 40.800 0.004 0.000 1.190 91 D HN 0.343 nan 8.370 nan 0.000 0.449 92 L N 0.871 122.101 121.223 0.012 0.000 2.051 92 L HA -0.241 4.099 4.340 0.000 0.000 0.214 92 L C 1.659 178.530 176.870 0.001 0.000 1.076 92 L CA 1.267 56.115 54.840 0.014 0.000 0.758 92 L CB -0.939 41.129 42.059 0.016 0.000 0.890 92 L HN 0.360 nan 8.230 nan 0.000 0.433 93 N N -0.996 117.702 118.700 -0.004 0.000 1.746 93 N HA 0.065 4.805 4.740 0.000 0.000 0.227 93 N C 1.036 176.543 175.510 -0.006 0.000 1.154 93 N CA 0.648 53.691 53.050 -0.011 0.000 1.033 93 N CB -0.492 37.986 38.487 -0.014 0.000 1.387 93 N HN 0.134 nan 8.380 nan 0.000 0.443 94 T N 1.131 115.681 114.554 -0.006 0.000 12.763 94 T HA -0.237 4.113 4.350 0.000 0.000 0.419 94 T C 1.600 176.298 174.700 -0.005 0.000 1.443 94 T CA 2.558 64.655 62.100 -0.004 0.000 2.376 94 T CB -1.599 67.269 68.868 -0.001 0.000 2.832 94 T HN 0.395 nan 8.240 nan 0.000 0.739 95 L N 1.527 122.748 121.223 -0.004 0.000 2.129 95 L HA -0.091 4.249 4.340 0.000 0.000 0.212 95 L C 2.461 179.327 176.870 -0.008 0.000 1.087 95 L CA 2.040 56.878 54.840 -0.004 0.000 0.757 95 L CB -0.619 41.438 42.059 -0.002 0.000 0.896 95 L HN 0.336 nan 8.230 nan 0.000 0.434 96 K N 0.503 120.897 120.400 -0.011 0.000 2.002 96 K HA -0.072 4.248 4.320 0.000 0.000 0.209 96 K C 2.055 178.648 176.600 -0.012 0.000 1.048 96 K CA 1.473 57.751 56.287 -0.015 0.000 0.930 96 K CB -0.370 32.118 32.500 -0.020 0.000 0.714 96 K HN 0.343 nan 8.250 nan 0.000 0.438 97 A N 0.410 123.224 122.820 -0.010 0.000 2.252 97 A HA 0.137 4.457 4.320 0.000 0.000 0.207 97 A C 1.394 178.974 177.584 -0.006 0.000 1.194 97 A CA 0.993 53.025 52.037 -0.008 0.000 0.809 97 A CB -0.165 18.831 19.000 -0.007 0.000 0.814 97 A HN 0.302 nan 8.150 nan 0.000 0.482 98 A N 0.005 122.822 122.820 -0.006 0.000 2.606 98 A HA 0.423 4.743 4.320 0.000 0.000 0.290 98 A C 0.196 177.777 177.584 -0.005 0.000 1.174 98 A CA -0.222 51.812 52.037 -0.004 0.000 0.958 98 A CB -0.715 18.283 19.000 -0.003 0.000 1.194 98 A HN 0.557 nan 8.150 nan 0.000 0.526 99 N N -0.047 118.649 118.700 -0.006 0.000 2.601 99 N HA -0.198 4.542 4.740 0.000 0.000 0.298 99 N C -0.239 175.268 175.510 -0.005 0.000 1.227 99 N CA 1.153 54.199 53.050 -0.006 0.000 0.732 99 N CB -0.950 37.534 38.487 -0.006 0.000 0.964 99 N HN 0.716 nan 8.380 nan 0.000 0.549 100 I N -0.561 120.005 120.570 -0.006 0.000 2.926 100 I HA 0.056 4.226 4.170 0.000 0.000 0.344 100 I C -0.705 175.409 176.117 -0.005 0.000 1.090 100 I CA -0.051 61.247 61.300 -0.004 0.000 0.819 100 I CB -0.037 37.962 38.000 -0.002 0.000 3.128 100 I HN 0.373 nan 8.210 nan 0.000 0.879 101 I N 0.604 121.168 120.570 -0.009 0.000 3.486 101 I HA 0.520 4.690 4.170 0.000 0.000 0.263 101 I C 0.758 176.864 176.117 -0.018 0.000 1.088 101 I CA 1.067 62.360 61.300 -0.012 0.000 1.548 101 I CB 0.594 38.586 38.000 -0.014 0.000 1.776 101 I HN 0.149 nan 8.210 nan 0.000 0.397 102 G N 1.772 110.559 108.800 -0.022 0.000 3.160 102 G HA2 0.014 3.974 3.960 0.000 0.000 0.573 102 G HA3 0.014 3.974 3.960 0.000 0.000 0.573 102 G C 0.097 174.975 174.900 -0.036 0.000 1.286 102 G CA -0.451 44.633 45.100 -0.027 0.000 1.151 102 G HN 0.075 nan 8.290 nan 0.000 0.555 103 I N 1.025 121.576 120.570 -0.032 0.000 2.367 103 I HA -0.284 3.886 4.170 0.000 0.000 0.256 103 I C 2.699 178.786 176.117 -0.050 0.000 1.132 103 I CA 1.767 63.044 61.300 -0.037 0.000 1.397 103 I CB -0.066 37.916 38.000 -0.029 0.000 1.074 103 I HN 0.554 nan 8.210 nan 0.000 0.435 104 Q N 0.038 119.808 119.800 -0.051 0.000 2.187 104 Q HA 0.080 4.420 4.340 0.000 0.000 0.199 104 Q C 1.157 177.099 176.000 -0.097 0.000 0.957 104 Q CA 0.461 56.225 55.803 -0.064 0.000 0.857 104 Q CB -0.101 28.607 28.738 -0.050 0.000 0.929 104 Q HN 0.390 nan 8.270 nan 0.000 0.453 105 I N 1.248 121.762 120.570 -0.092 0.000 3.141 105 I HA -0.170 4.000 4.170 0.000 0.000 0.295 105 I C 1.280 177.266 176.117 -0.218 0.000 1.252 105 I CA 1.107 62.331 61.300 -0.127 0.000 1.406 105 I CB -0.036 37.916 38.000 -0.079 0.000 1.333 105 I HN 0.264 nan 8.210 nan 0.000 0.594 106 E N 1.157 121.132 120.200 -0.374 0.000 2.608 106 E HA 0.185 4.535 4.350 0.000 0.000 0.204 106 E C -1.001 175.180 176.600 -0.699 0.000 0.884 106 E CA 0.142 56.147 56.400 -0.657 0.000 1.533 106 E CB 0.853 29.898 29.700 -1.091 0.000 1.559 106 E HN 0.428 nan 8.360 nan 0.000 0.864 107 F N 0.636 120.585 119.950 -0.001 0.000 2.565 107 F HA 0.753 5.280 4.527 0.000 0.000 0.313 107 F C -0.141 175.659 175.800 -0.001 0.000 1.091 107 F CA -1.223 56.777 58.000 0.000 0.000 0.915 107 F CB 2.017 41.018 39.000 0.001 0.000 1.208 107 F HN -0.152 nan 8.300 nan 0.000 0.453 108 A N 2.038 124.968 122.820 0.183 0.000 2.612 108 A HA 0.823 5.143 4.320 0.000 0.000 0.293 108 A C -1.591 176.038 177.584 0.074 0.000 1.075 108 A CA -1.011 51.085 52.037 0.098 0.000 0.680 108 A CB 2.078 21.112 19.000 0.056 0.000 1.279 108 A HN 0.539 nan 8.150 nan 0.000 0.411 109 K N 1.250 121.680 120.400 0.050 0.000 2.270 109 K HA 0.449 4.769 4.320 0.000 0.000 0.255 109 K C 0.789 177.404 176.600 0.025 0.000 0.936 109 K CA -0.671 55.637 56.287 0.034 0.000 0.809 109 K CB 2.016 34.533 32.500 0.027 0.000 1.131 109 K HN 0.381 nan 8.250 nan 0.000 0.427 110 V N 2.186 122.113 119.914 0.021 0.000 2.220 110 V HA -0.225 3.895 4.120 0.000 0.000 0.246 110 V C 0.910 177.012 176.094 0.013 0.000 1.049 110 V CA 1.260 63.570 62.300 0.016 0.000 1.003 110 V CB -0.580 31.251 31.823 0.013 0.000 0.634 110 V HN 0.748 nan 8.190 nan 0.000 0.444 111 I N -1.012 119.564 120.570 0.011 0.000 9.040 111 I HA -0.191 3.979 4.170 0.000 0.000 0.126 111 I C -0.296 175.826 176.117 0.008 0.000 1.858 111 I CA 0.378 61.683 61.300 0.009 0.000 2.052 111 I CB -1.169 36.837 38.000 0.010 0.000 3.929 111 I HN 0.435 nan 8.210 nan 0.000 0.174 112 L N 2.996 124.223 121.223 0.006 0.000 2.375 112 L HA 0.780 5.120 4.340 0.000 0.000 0.271 112 L C 0.842 177.715 176.870 0.005 0.000 1.107 112 L CA 0.109 54.952 54.840 0.005 0.000 0.806 112 L CB 1.617 43.678 42.059 0.004 0.000 1.146 112 L HN 0.830 nan 8.230 nan 0.000 0.447 113 A N 1.876 124.699 122.820 0.004 0.000 2.242 113 A HA 0.558 4.878 4.320 0.000 0.000 0.205 113 A C 1.266 178.852 177.584 0.003 0.000 1.353 113 A CA 0.425 52.465 52.037 0.004 0.000 1.005 113 A CB 0.489 19.491 19.000 0.004 0.000 1.127 113 A HN 1.519 nan 8.150 nan 0.000 0.498 114 G N -0.444 108.358 108.800 0.003 0.000 2.173 114 G HA2 0.013 3.973 3.960 0.000 0.000 0.142 114 G HA3 0.013 3.973 3.960 0.000 0.000 0.142 114 G C -0.399 174.502 174.900 0.003 0.000 1.019 114 G CA 0.173 45.275 45.100 0.003 0.000 0.699 114 G HN 0.536 nan 8.290 nan 0.000 0.495 115 E N -1.500 118.702 120.200 0.003 0.000 2.445 115 E HA 0.884 5.234 4.350 0.000 0.000 0.273 115 E C 0.377 176.979 176.600 0.003 0.000 0.961 115 E CA -0.250 56.152 56.400 0.003 0.000 0.807 115 E CB 2.557 32.259 29.700 0.002 0.000 1.362 115 E HN 0.932 nan 8.360 nan 0.000 0.453 116 V N -1.314 118.602 119.914 0.003 0.000 6.059 116 V HA -0.045 4.075 4.120 0.000 0.000 0.094 116 V C 0.319 176.414 176.094 0.002 0.000 1.070 116 V CA 1.364 63.666 62.300 0.003 0.000 0.726 116 V CB -0.087 31.738 31.823 0.003 0.000 0.970 116 V HN 0.811 nan 8.190 nan 0.000 0.711 117 T N 1.039 115.595 114.554 0.002 0.000 13.608 117 T HA -0.368 3.982 4.350 0.000 0.000 0.419 117 T C 0.873 175.574 174.700 0.002 0.000 1.441 117 T CA 2.890 64.991 62.100 0.002 0.000 2.350 117 T CB -2.096 66.773 68.868 0.002 0.000 2.789 117 T HN 1.768 nan 8.240 nan 0.000 0.511 118 T N 5.827 120.382 114.554 0.002 0.000 2.817 118 T HA 0.381 4.731 4.350 0.000 0.000 0.295 118 T C -2.740 171.962 174.700 0.002 0.000 0.958 118 T CA -1.280 60.821 62.100 0.002 0.000 1.157 118 T CB 0.359 69.228 68.868 0.002 0.000 0.898 118 T HN 0.189 nan 8.240 nan 0.000 0.536 119 P HA 0.255 nan 4.420 nan 0.000 0.267 119 P C -0.978 176.323 177.300 0.003 0.000 1.209 119 P CA -0.214 62.887 63.100 0.003 0.000 0.763 119 P CB 0.600 32.301 31.700 0.002 0.000 0.816 120 V N 2.413 122.329 119.914 0.003 0.000 3.074 120 V HA 0.626 4.746 4.120 0.000 0.000 0.314 120 V C 0.284 176.380 176.094 0.004 0.000 1.117 120 V CA -0.674 61.628 62.300 0.004 0.000 1.014 120 V CB 2.366 34.192 31.823 0.004 0.000 1.057 120 V HN 0.553 nan 8.190 nan 0.000 0.438 121 T N -1.002 113.555 114.554 0.005 0.000 3.401 121 T HA 0.436 4.786 4.350 0.000 0.000 0.341 121 T C -0.303 174.401 174.700 0.007 0.000 1.674 121 T CA -0.466 61.638 62.100 0.006 0.000 1.600 121 T CB 0.113 68.984 68.868 0.005 0.000 0.974 121 T HN 0.906 nan 8.240 nan 0.000 0.672 122 V N 0.668 120.587 119.914 0.008 0.000 2.872 122 V HA 0.329 4.449 4.120 0.000 0.000 0.302 122 V C 0.201 176.301 176.094 0.011 0.000 1.166 122 V CA -0.338 61.968 62.300 0.010 0.000 1.298 122 V CB -0.197 31.632 31.823 0.011 0.000 0.894 122 V HN 0.717 nan 8.190 nan 0.000 0.509 123 R N 2.538 123.046 120.500 0.013 0.000 2.686 123 R HA 0.564 4.904 4.340 0.000 0.000 0.283 123 R C 0.624 176.936 176.300 0.019 0.000 0.978 123 R CA -0.205 55.903 56.100 0.014 0.000 0.897 123 R CB 1.681 31.988 30.300 0.011 0.000 1.192 123 R HN 1.656 nan 8.270 nan 0.000 0.457 124 G N 2.155 110.969 108.800 0.023 0.000 2.372 124 G HA2 -0.258 3.702 3.960 0.000 0.000 0.297 124 G HA3 -0.258 3.702 3.960 0.000 0.000 0.297 124 G C -0.348 174.578 174.900 0.043 0.000 1.005 124 G CA 0.554 45.674 45.100 0.033 0.000 1.173 124 G HN 0.414 nan 8.290 nan 0.000 0.511 125 L N -2.366 118.881 121.223 0.040 0.000 2.933 125 L HA 0.677 5.017 4.340 0.000 0.000 0.271 125 L C 0.374 177.265 176.870 0.036 0.000 1.071 125 L CA -1.460 53.408 54.840 0.047 0.000 0.938 125 L CB 1.434 43.516 42.059 0.039 0.000 1.534 125 L HN 0.262 nan 8.230 nan 0.000 0.396 126 R N -0.540 119.982 120.500 0.036 0.000 2.867 126 R HA 0.899 5.239 4.340 0.000 0.000 0.227 126 R C -1.402 174.910 176.300 0.019 0.000 1.372 126 R CA -0.662 55.452 56.100 0.023 0.000 1.083 126 R CB 1.981 32.293 30.300 0.019 0.000 1.596 126 R HN 0.326 nan 8.270 nan 0.000 0.522 127 V N -0.616 119.306 119.914 0.013 0.000 3.155 127 V HA 0.263 4.383 4.120 0.000 0.000 0.272 127 V C -1.300 174.798 176.094 0.007 0.000 1.639 127 V CA -0.611 61.696 62.300 0.011 0.000 1.006 127 V CB 2.109 33.938 31.823 0.010 0.000 1.244 127 V HN 0.959 nan 8.190 nan 0.000 0.458 128 T N 1.725 116.283 114.554 0.007 0.000 2.868 128 T HA 0.312 4.662 4.350 0.000 0.000 0.292 128 T C 1.039 175.742 174.700 0.004 0.000 1.028 128 T CA 0.131 62.233 62.100 0.005 0.000 1.059 128 T CB 0.993 69.864 68.868 0.005 0.000 0.991 128 T HN 1.123 nan 8.240 nan 0.000 0.531 129 K N 0.636 121.038 120.400 0.002 0.000 2.439 129 K HA 0.072 4.392 4.320 0.000 0.000 0.197 129 K C 1.979 178.580 176.600 0.002 0.000 1.041 129 K CA 0.909 57.197 56.287 0.002 0.000 0.970 129 K CB -0.455 32.046 32.500 0.001 0.000 0.773 129 K HN 0.676 nan 8.250 nan 0.000 0.479 130 G N 0.837 109.638 108.800 0.003 0.000 2.459 130 G HA2 -0.025 3.935 3.960 0.000 0.000 0.213 130 G HA3 -0.025 3.935 3.960 0.000 0.000 0.213 130 G C 1.570 176.471 174.900 0.003 0.000 1.155 130 G CA 0.410 45.512 45.100 0.003 0.000 0.811 130 G HN 0.394 nan 8.290 nan 0.000 0.534 131 A N 1.554 124.377 122.820 0.004 0.000 1.903 131 A HA 0.098 4.418 4.320 0.000 0.000 0.213 131 A C 2.251 179.838 177.584 0.005 0.000 1.185 131 A CA 1.267 53.306 52.037 0.005 0.000 0.628 131 A CB -0.336 18.668 19.000 0.006 0.000 0.830 131 A HN 0.390 nan 8.150 nan 0.000 0.446 132 R N -0.276 120.227 120.500 0.005 0.000 2.377 132 R HA 0.167 4.507 4.340 0.000 0.000 0.207 132 R C 1.308 177.610 176.300 0.004 0.000 1.075 132 R CA 1.080 57.183 56.100 0.004 0.000 1.035 132 R CB -0.298 30.004 30.300 0.004 0.000 0.857 132 R HN 0.352 nan 8.270 nan 0.000 0.475 133 A N 1.059 123.881 122.820 0.003 0.000 2.010 133 A HA 0.387 4.707 4.320 0.000 0.000 0.210 133 A C 2.271 179.856 177.584 0.003 0.000 1.479 133 A CA 0.393 52.431 52.037 0.003 0.000 0.748 133 A CB -0.573 18.429 19.000 0.002 0.000 1.125 133 A HN 0.347 nan 8.150 nan 0.000 0.522 134 A N -0.112 122.710 122.820 0.003 0.000 2.076 134 A HA -0.068 4.252 4.320 0.000 0.000 0.220 134 A C 2.034 179.620 177.584 0.003 0.000 1.160 134 A CA 1.492 53.531 52.037 0.003 0.000 0.653 134 A CB -0.616 18.386 19.000 0.003 0.000 0.801 134 A HN 0.606 nan 8.150 nan 0.000 0.455 135 I N -0.707 119.865 120.570 0.004 0.000 2.286 135 I HA -0.163 4.007 4.170 0.000 0.000 0.245 135 I C 2.121 178.240 176.117 0.004 0.000 1.104 135 I CA 1.371 62.674 61.300 0.004 0.000 1.397 135 I CB -0.126 37.877 38.000 0.005 0.000 1.072 135 I HN 0.396 nan 8.210 nan 0.000 0.417 136 E N 0.898 121.100 120.200 0.003 0.000 2.285 136 E HA -0.085 4.265 4.350 0.000 0.000 0.194 136 E C 2.064 178.665 176.600 0.003 0.000 0.997 136 E CA 0.783 57.184 56.400 0.003 0.000 0.845 136 E CB -0.061 29.641 29.700 0.003 0.000 0.782 136 E HN 0.561 nan 8.360 nan 0.000 0.491 137 A N 1.387 124.208 122.820 0.002 0.000 2.186 137 A HA 0.008 4.328 4.320 0.000 0.000 0.219 137 A C 1.554 179.139 177.584 0.002 0.000 1.159 137 A CA 1.311 53.349 52.037 0.002 0.000 0.680 137 A CB -0.044 18.957 19.000 0.002 0.000 0.787 137 A HN 0.167 nan 8.150 nan 0.000 0.467 138 A N -1.339 121.483 122.820 0.002 0.000 3.317 138 A HA 0.521 4.841 4.320 0.000 0.000 0.307 138 A C 0.957 178.542 177.584 0.002 0.000 1.003 138 A CA 0.316 52.354 52.037 0.002 0.000 0.882 138 A CB -0.833 18.169 19.000 0.002 0.000 1.136 138 A HN 1.785 nan 8.150 nan 0.000 0.488 139 G N 0.675 109.476 108.800 0.002 0.000 2.395 139 G HA2 0.044 4.004 3.960 0.000 0.000 0.300 139 G HA3 0.044 4.004 3.960 0.000 0.000 0.300 139 G C 0.672 175.574 174.900 0.003 0.000 0.998 139 G CA 0.623 45.724 45.100 0.002 0.000 1.046 139 G HN 1.580 nan 8.290 nan 0.000 0.513 140 G N -0.903 107.899 108.800 0.003 0.000 2.562 140 G HA2 0.606 4.566 3.960 0.000 0.000 0.275 140 G HA3 0.606 4.566 3.960 0.000 0.000 0.275 140 G C -0.180 174.722 174.900 0.004 0.000 1.196 140 G CA -0.081 45.021 45.100 0.004 0.000 0.908 140 G HN 0.519 nan 8.290 nan 0.000 0.524 141 K N 0.153 120.556 120.400 0.005 0.000 2.561 141 K HA 0.302 4.622 4.320 0.000 0.000 0.254 141 K C -1.800 174.804 176.600 0.006 0.000 0.942 141 K CA -0.639 55.651 56.287 0.005 0.000 0.818 141 K CB 1.874 34.376 32.500 0.005 0.000 1.306 141 K HN 0.275 nan 8.250 nan 0.000 0.435 142 I N 4.931 125.505 120.570 0.006 0.000 2.359 142 I HA 0.171 4.341 4.170 0.000 0.000 0.294 142 I C 1.594 177.716 176.117 0.008 0.000 0.987 142 I CA -0.380 60.925 61.300 0.007 0.000 1.225 142 I CB 1.587 39.591 38.000 0.007 0.000 1.366 142 I HN 0.631 nan 8.210 nan 0.000 0.466 143 E N 4.507 124.713 120.200 0.010 0.000 1.999 143 E HA 0.030 4.380 4.350 0.000 0.000 0.198 143 E C 0.204 176.811 176.600 0.011 0.000 0.960 143 E CA 0.238 56.645 56.400 0.011 0.000 0.870 143 E CB -0.289 29.420 29.700 0.015 0.000 0.827 143 E HN 0.521 nan 8.360 nan 0.000 0.511 144 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 56.407 56.400 0.012 0.000 0.976 144 E CB 0.000 29.705 29.700 0.008 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440