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 3d5d_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.976 122.199 121.223 -0.001 0.000 2.332 6 L HA 0.728 5.068 4.340 0.000 0.000 0.269 6 L C 1.710 178.580 176.870 -0.001 0.000 1.016 6 L CA -0.991 53.849 54.840 -0.001 0.000 0.809 6 L CB 1.226 43.284 42.059 -0.001 0.000 1.280 6 L HN 0.317 nan 8.230 nan 0.000 0.447 7 R N 0.987 121.487 120.500 -0.001 0.000 2.115 7 R HA -0.015 4.325 4.340 0.000 0.000 0.239 7 R C -1.593 174.707 176.300 -0.001 0.000 1.133 7 R CA 1.383 57.482 56.100 -0.001 0.000 0.935 7 R CB -1.989 28.310 30.300 -0.001 0.000 0.853 7 R HN 0.639 nan 8.270 nan 0.000 0.433 8 P HA 0.033 nan 4.420 nan 0.000 0.264 8 P C -0.873 176.426 177.300 -0.001 0.000 1.179 8 P CA 0.755 63.855 63.100 -0.001 0.000 0.763 8 P CB 0.216 31.915 31.700 -0.001 0.000 0.806 9 N N 1.755 120.454 118.700 -0.001 0.000 2.780 9 N HA -0.111 4.629 4.740 0.000 0.000 0.247 9 N C -1.608 173.902 175.510 -0.001 0.000 1.076 9 N CA 0.799 53.849 53.050 -0.001 0.000 0.688 9 N CB -1.020 37.467 38.487 -0.001 0.000 0.957 9 N HN 0.346 nan 8.380 nan 0.000 0.551 10 P HA 0.284 nan 4.420 nan 0.000 0.279 10 P C 0.917 178.216 177.300 -0.000 0.000 1.237 10 P CA 0.492 63.592 63.100 -0.000 0.000 0.888 10 P CB 0.161 31.860 31.700 -0.001 0.000 1.324 11 G N 1.543 110.342 108.800 -0.000 0.000 2.818 11 G HA2 0.205 4.165 3.960 0.000 0.000 0.235 11 G HA3 0.205 4.165 3.960 0.000 0.000 0.235 11 G C 0.344 175.244 174.900 -0.000 0.000 1.244 11 G CA 0.222 45.321 45.100 -0.000 0.000 0.853 11 G HN 0.429 nan 8.290 nan 0.000 0.596 12 A N 0.272 123.092 122.820 -0.000 0.000 2.616 12 A HA 0.018 4.338 4.320 0.000 0.000 0.234 12 A C 1.279 178.863 177.584 0.000 0.000 1.024 12 A CA 0.744 52.781 52.037 0.000 0.000 0.758 12 A CB -0.248 18.752 19.000 0.000 0.000 0.939 12 A HN 1.014 nan 8.150 nan 0.000 0.510 13 N N 1.552 120.252 118.700 0.000 0.000 3.167 13 N HA 0.143 4.883 4.740 0.000 0.000 0.318 13 N C -0.548 174.962 175.510 0.001 0.000 1.268 13 N CA 0.027 53.078 53.050 0.001 0.000 1.197 13 N CB -0.297 38.191 38.487 0.001 0.000 1.464 13 N HN 0.639 nan 8.380 nan 0.000 0.555 14 K N 0.206 120.606 120.400 0.001 0.000 3.939 14 K HA -0.215 4.105 4.320 0.000 0.000 0.281 14 K C 0.056 176.657 176.600 0.001 0.000 0.981 14 K CA 0.207 56.495 56.287 0.001 0.000 0.833 14 K CB -0.593 31.907 32.500 0.001 0.000 1.501 14 K HN 0.647 nan 8.250 nan 0.000 0.445 15 R N -0.618 119.883 120.500 0.002 0.000 2.437 15 R HA 0.045 4.385 4.340 0.000 0.000 0.065 15 R C 0.954 177.255 176.300 0.002 0.000 0.509 15 R CA -0.064 56.038 56.100 0.002 0.000 0.776 15 R CB -0.187 30.114 30.300 0.002 0.000 0.955 15 R HN 0.225 nan 8.270 nan 0.000 0.554 16 R N 1.800 122.301 120.500 0.001 0.000 2.048 16 R HA 0.190 4.530 4.340 0.000 0.000 0.224 16 R C -0.476 175.825 176.300 0.001 0.000 1.163 16 R CA 1.403 57.504 56.100 0.001 0.000 0.956 16 R CB -0.040 30.260 30.300 0.001 0.000 0.849 16 R HN 0.141 nan 8.270 nan 0.000 0.435 17 K N 1.596 121.997 120.400 0.001 0.000 5.230 17 K HA -0.159 4.161 4.320 0.000 0.000 0.331 17 K C -0.381 176.220 176.600 0.001 0.000 0.863 17 K CA 0.407 56.695 56.287 0.001 0.000 1.030 17 K CB -0.542 31.959 32.500 0.002 0.000 1.845 17 K HN 0.301 nan 8.250 nan 0.000 0.404 18 R N 1.686 122.187 120.500 0.001 0.000 4.980 18 R HA -0.013 4.327 4.340 0.000 0.000 0.190 18 R C 0.605 176.906 176.300 0.000 0.000 2.095 18 R CA 0.281 56.382 56.100 0.000 0.000 1.717 18 R CB -0.360 29.940 30.300 0.000 0.000 1.337 18 R HN 0.299 nan 8.270 nan 0.000 0.820 19 V N -0.800 119.114 119.914 0.001 0.000 1.956 19 V HA 0.216 4.336 4.120 0.000 0.000 0.248 19 V C 0.924 177.017 176.094 -0.001 0.000 1.615 19 V CA -0.720 61.580 62.300 0.001 0.000 1.558 19 V CB -0.208 31.616 31.823 0.002 0.000 1.529 19 V HN 0.295 nan 8.190 nan 0.000 0.505 20 G N 3.964 112.763 108.800 -0.002 0.000 2.343 20 G HA2 0.299 4.259 3.960 0.000 0.000 0.254 20 G HA3 0.299 4.259 3.960 0.000 0.000 0.254 20 G C 0.471 175.367 174.900 -0.006 0.000 1.277 20 G CA -0.734 44.364 45.100 -0.004 0.000 0.909 20 G HN 0.999 nan 8.290 nan 0.000 0.502 21 R N 1.980 122.474 120.500 -0.011 0.000 2.401 21 R HA 0.342 4.682 4.340 0.000 0.000 0.299 21 R C 0.287 176.576 176.300 -0.018 0.000 1.064 21 R CA -0.195 55.895 56.100 -0.017 0.000 1.000 21 R CB 0.767 31.049 30.300 -0.030 0.000 0.973 21 R HN 0.365 nan 8.270 nan 0.000 0.438 22 G N 4.067 112.858 108.800 -0.014 0.000 2.571 22 G HA2 0.279 4.239 3.960 0.000 0.000 0.327 22 G HA3 0.279 4.239 3.960 0.000 0.000 0.327 22 G C -1.871 173.017 174.900 -0.019 0.000 1.008 22 G CA -1.582 43.511 45.100 -0.012 0.000 1.136 22 G HN 0.539 nan 8.290 nan 0.000 0.444 23 P HA 0.100 nan 4.420 nan 0.000 0.239 23 P C 0.886 178.167 177.300 -0.031 0.000 1.184 23 P CA 0.601 63.674 63.100 -0.045 0.000 0.760 23 P CB 0.753 32.421 31.700 -0.054 0.000 0.884 24 G N -1.058 107.733 108.800 -0.016 0.000 2.723 24 G HA2 0.472 4.432 3.960 0.000 0.000 0.295 24 G HA3 0.472 4.432 3.960 0.000 0.000 0.295 24 G C 0.073 174.974 174.900 0.002 0.000 1.464 24 G CA -0.063 45.032 45.100 -0.008 0.000 1.012 24 G HN 0.010 nan 8.290 nan 0.000 0.522 25 S N 0.188 115.894 115.700 0.009 0.000 2.707 25 S HA 0.408 4.879 4.470 0.000 0.000 0.224 25 S C 1.362 175.981 174.600 0.032 0.000 0.931 25 S CA 0.917 59.130 58.200 0.021 0.000 1.243 25 S CB 0.213 63.431 63.200 0.029 0.000 0.949 25 S HN 2.314 nan 8.310 nan 0.000 0.384 26 G N 0.658 109.483 108.800 0.041 0.000 2.485 26 G HA2 0.072 4.032 3.960 0.000 0.000 0.181 26 G HA3 0.072 4.032 3.960 0.000 0.000 0.181 26 G C -0.264 174.700 174.900 0.107 0.000 0.999 26 G CA 0.143 45.275 45.100 0.054 0.000 0.721 26 G HN 1.128 nan 8.290 nan 0.000 0.486 27 H N -1.666 117.399 119.070 -0.008 0.000 3.086 27 H HA 0.536 5.092 4.556 0.000 0.000 0.353 27 H C 0.870 176.191 175.328 -0.011 0.000 1.134 27 H CA 1.201 57.244 56.048 -0.008 0.000 1.248 27 H CB 1.323 31.081 29.762 -0.006 0.000 1.878 27 H HN 1.420 nan 8.280 nan 0.000 0.527 28 G N 3.534 112.093 108.800 -0.402 0.000 4.677 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 28 G C -0.790 174.032 174.900 -0.130 0.000 1.506 28 G CA 0.307 45.302 45.100 -0.175 0.000 1.016 28 G HN 0.650 nan 8.290 nan 0.000 0.653 29 K N 1.270 121.625 120.400 -0.075 0.000 2.668 29 K HA 0.707 5.027 4.320 0.000 0.000 0.246 29 K C 0.098 176.671 176.600 -0.044 0.000 0.976 29 K CA 0.201 56.446 56.287 -0.069 0.000 0.902 29 K CB 1.945 34.401 32.500 -0.074 0.000 1.172 29 K HN 0.432 nan 8.250 nan 0.000 0.452 30 T N -0.528 114.001 114.554 -0.041 0.000 2.292 30 T HA 0.354 4.704 4.350 0.000 0.000 0.205 30 T C 1.604 176.295 174.700 -0.015 0.000 0.863 30 T CA 0.053 62.140 62.100 -0.021 0.000 1.243 30 T CB -0.257 68.601 68.868 -0.017 0.000 3.036 30 T HN 0.385 nan 8.240 nan 0.000 0.446 31 A N 1.162 123.976 122.820 -0.010 0.000 1.870 31 A HA -0.255 4.065 4.320 0.000 0.000 0.219 31 A C 2.448 180.029 177.584 -0.005 0.000 1.286 31 A CA 3.575 55.609 52.037 -0.005 0.000 0.682 31 A CB -1.853 17.146 19.000 -0.003 0.000 0.844 31 A HN 0.784 nan 8.150 nan 0.000 0.460 32 T N -2.119 112.432 114.554 -0.004 0.000 2.802 32 T HA -0.226 4.124 4.350 0.000 0.000 0.269 32 T C 0.887 175.586 174.700 -0.002 0.000 1.062 32 T CA 1.955 64.056 62.100 0.001 0.000 1.133 32 T CB -0.414 68.458 68.868 0.006 0.000 0.852 32 T HN 0.912 nan 8.240 nan 0.000 0.485 33 R N 0.019 120.510 120.500 -0.015 0.000 2.288 33 R HA 0.035 4.375 4.340 0.000 0.000 0.345 33 R C 0.366 176.639 176.300 -0.044 0.000 1.094 33 R CA 1.020 57.104 56.100 -0.026 0.000 0.897 33 R CB -1.727 28.564 30.300 -0.014 0.000 2.636 33 R HN 1.278 nan 8.270 nan 0.000 0.491 34 G N 2.707 111.453 108.800 -0.090 0.000 2.915 34 G HA2 -0.313 3.647 3.960 0.000 0.000 0.337 34 G HA3 -0.313 3.647 3.960 0.000 0.000 0.337 34 G C -0.741 174.094 174.900 -0.109 0.000 1.477 34 G CA 0.159 45.141 45.100 -0.197 0.000 0.916 34 G HN 1.718 nan 8.290 nan 0.000 0.550 35 H N 0.326 119.391 119.070 -0.008 0.000 3.276 35 H HA 0.552 5.108 4.556 0.000 0.000 0.247 35 H C 0.801 176.126 175.328 -0.005 0.000 0.991 35 H CA 0.775 56.818 56.048 -0.008 0.000 1.431 35 H CB 0.191 29.949 29.762 -0.006 0.000 1.548 35 H HN 0.785 nan 8.280 nan 0.000 0.513 36 K N 1.665 122.146 120.400 0.135 0.000 2.974 36 K HA 0.404 4.724 4.320 0.000 0.000 0.295 36 K C 1.360 177.987 176.600 0.045 0.000 1.620 36 K CA -0.416 55.920 56.287 0.082 0.000 1.124 36 K CB 0.033 32.572 32.500 0.065 0.000 3.020 36 K HN 0.559 nan 8.250 nan 0.000 0.895 37 G N 1.634 110.452 108.800 0.031 0.000 2.347 37 G HA2 -0.356 3.604 3.960 0.000 0.000 0.247 37 G HA3 -0.356 3.604 3.960 0.000 0.000 0.247 37 G C 0.645 175.554 174.900 0.014 0.000 1.037 37 G CA 1.365 46.477 45.100 0.019 0.000 0.622 37 G HN 0.542 nan 8.290 nan 0.000 0.521 38 Q N -0.970 118.839 119.800 0.015 0.000 3.060 38 Q HA 0.827 5.167 4.340 0.000 0.000 0.211 38 Q C 0.424 176.430 176.000 0.010 0.000 1.164 38 Q CA -0.352 55.457 55.803 0.010 0.000 0.373 38 Q CB 0.552 29.294 28.738 0.008 0.000 5.666 38 Q HN 0.157 nan 8.270 nan 0.000 0.318 39 K N -0.894 119.511 120.400 0.009 0.000 2.283 39 K HA 0.267 4.587 4.320 0.000 0.000 0.257 39 K C -0.599 176.007 176.600 0.009 0.000 1.066 39 K CA -0.382 55.910 56.287 0.009 0.000 0.891 39 K CB 1.583 34.087 32.500 0.007 0.000 1.438 39 K HN 0.668 nan 8.250 nan 0.000 0.464 40 S N 0.360 116.066 115.700 0.010 0.000 3.476 40 S HA -0.159 4.311 4.470 0.000 0.000 0.309 40 S C -0.682 173.925 174.600 0.012 0.000 1.222 40 S CA 1.178 59.385 58.200 0.011 0.000 0.922 40 S CB -0.605 62.601 63.200 0.010 0.000 1.023 40 S HN 0.411 nan 8.310 nan 0.000 0.591 41 R N 0.851 121.359 120.500 0.014 0.000 2.564 41 R HA 0.520 4.860 4.340 0.000 0.000 0.282 41 R C 0.639 176.951 176.300 0.019 0.000 1.573 41 R CA 0.249 56.360 56.100 0.019 0.000 1.588 41 R CB 0.140 30.454 30.300 0.025 0.000 1.154 41 R HN 0.406 nan 8.270 nan 0.000 0.606 42 S N -2.108 113.601 115.700 0.016 0.000 3.369 42 S HA 0.125 4.595 4.470 0.000 0.000 0.251 42 S C 1.238 175.845 174.600 0.012 0.000 1.093 42 S CA 0.271 58.479 58.200 0.014 0.000 0.952 42 S CB 0.327 63.534 63.200 0.011 0.000 0.965 42 S HN 0.370 nan 8.310 nan 0.000 0.436 43 G N 1.451 110.257 108.800 0.010 0.000 2.726 43 G HA2 0.593 4.553 3.960 0.000 0.000 0.221 43 G HA3 0.593 4.553 3.960 0.000 0.000 0.221 43 G C 0.433 175.338 174.900 0.008 0.000 1.327 43 G CA 0.273 45.378 45.100 0.008 0.000 0.884 43 G HN 1.243 nan 8.290 nan 0.000 0.581 44 G N -0.976 107.829 108.800 0.008 0.000 2.633 44 G HA2 0.465 4.425 3.960 0.000 0.000 0.299 44 G HA3 0.465 4.425 3.960 0.000 0.000 0.299 44 G C -1.106 173.800 174.900 0.010 0.000 1.501 44 G CA -0.510 44.594 45.100 0.007 0.000 0.887 44 G HN 0.481 nan 8.290 nan 0.000 0.561 45 L N 0.766 121.995 121.223 0.011 0.000 2.464 45 L HA 0.472 4.812 4.340 0.000 0.000 0.224 45 L C 2.106 178.991 176.870 0.026 0.000 1.219 45 L CA -0.379 54.472 54.840 0.020 0.000 0.831 45 L CB 0.502 42.571 42.059 0.018 0.000 1.284 45 L HN 0.643 nan 8.230 nan 0.000 0.522 46 K N 0.111 120.543 120.400 0.054 0.000 1.969 46 K HA -0.148 4.172 4.320 0.000 0.000 0.220 46 K C 1.100 177.719 176.600 0.032 0.000 1.040 46 K CA 2.472 58.811 56.287 0.086 0.000 0.981 46 K CB -0.256 32.365 32.500 0.201 0.000 0.746 46 K HN 0.783 nan 8.250 nan 0.000 0.444 47 D N -2.495 117.946 120.400 0.067 0.000 3.084 47 D HA 0.149 4.789 4.640 0.000 0.000 0.294 47 D C -1.309 175.002 176.300 0.017 0.000 1.165 47 D CA -0.062 53.941 54.000 0.004 0.000 1.008 47 D CB -0.169 40.635 40.800 0.007 0.000 1.266 47 D HN 0.186 nan 8.370 nan 0.000 0.449 48 P HA 0.133 nan 4.420 nan 0.000 0.244 48 P C -0.178 177.185 177.300 0.105 0.000 1.191 48 P CA -0.038 63.116 63.100 0.090 0.000 0.829 48 P CB 0.026 31.759 31.700 0.056 0.000 1.008 49 R N 2.483 123.021 120.500 0.063 0.000 2.587 49 R HA -0.075 4.265 4.340 0.000 0.000 0.268 49 R C 1.012 177.371 176.300 0.097 0.000 0.978 49 R CA 0.896 57.031 56.100 0.059 0.000 1.097 49 R CB 0.015 30.335 30.300 0.034 0.000 0.917 49 R HN 0.192 nan 8.270 nan 0.000 0.414 50 R N 1.224 121.777 120.500 0.088 0.000 4.002 50 R HA -0.270 4.070 4.340 0.000 0.000 0.443 50 R C -0.519 175.892 176.300 0.185 0.000 0.770 50 R CA 2.002 58.170 56.100 0.112 0.000 1.648 50 R CB -1.752 28.613 30.300 0.108 0.000 2.287 50 R HN 0.652 nan 8.270 nan 0.000 0.454 51 F N 1.052 120.999 119.950 -0.005 0.000 2.393 51 F HA 0.429 4.956 4.527 -0.000 0.000 0.205 51 F C 1.470 177.268 175.800 -0.005 0.000 1.104 51 F CA 0.678 58.676 58.000 -0.004 0.000 1.070 51 F CB -0.547 38.451 39.000 -0.004 0.000 1.368 51 F HN 0.050 nan 8.300 nan 0.000 0.607 52 E N -0.391 119.883 120.200 0.123 0.000 2.563 52 E HA 0.343 4.693 4.350 0.000 0.000 0.260 52 E C 0.678 177.240 176.600 -0.063 0.000 1.391 52 E CA 1.370 57.748 56.400 -0.037 0.000 1.079 52 E CB 0.035 29.798 29.700 0.105 0.000 0.984 52 E HN 0.658 nan 8.360 nan 0.000 0.563 53 G N -1.552 107.212 108.800 -0.060 0.000 3.505 53 G HA2 0.073 4.033 3.960 0.000 0.000 0.210 53 G HA3 0.073 4.033 3.960 0.000 0.000 0.210 53 G C 0.915 175.781 174.900 -0.058 0.000 1.047 53 G CA 0.351 45.420 45.100 -0.052 0.000 0.884 53 G HN 1.352 nan 8.290 nan 0.000 0.434 54 G N 0.657 109.403 108.800 -0.090 0.000 2.399 54 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 54 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 54 G C 0.873 175.723 174.900 -0.083 0.000 1.096 54 G CA 1.284 46.338 45.100 -0.077 0.000 0.650 54 G HN 1.439 nan 8.290 nan 0.000 0.512 55 R N 1.039 121.494 120.500 -0.075 0.000 2.828 55 R HA 0.578 4.918 4.340 0.000 0.000 0.270 55 R C 0.102 176.350 176.300 -0.086 0.000 1.244 55 R CA 0.460 56.521 56.100 -0.066 0.000 1.143 55 R CB -0.155 30.116 30.300 -0.050 0.000 1.128 55 R HN 0.235 nan 8.270 nan 0.000 0.587 56 S N 1.316 116.975 115.700 -0.068 0.000 2.519 56 S HA -0.026 4.444 4.470 0.000 0.000 0.320 56 S C 0.344 174.899 174.600 -0.075 0.000 1.179 56 S CA 0.096 58.254 58.200 -0.071 0.000 1.173 56 S CB 0.005 63.176 63.200 -0.048 0.000 1.224 56 S HN 0.593 nan 8.310 nan 0.000 0.542 57 T N 2.076 116.565 114.554 -0.108 0.000 2.701 57 T HA -0.113 4.237 4.350 0.000 0.000 0.354 57 T C 1.721 176.387 174.700 -0.056 0.000 1.085 57 T CA 0.731 62.772 62.100 -0.099 0.000 1.094 57 T CB 0.303 69.085 68.868 -0.143 0.000 1.010 57 T HN 0.614 nan 8.240 nan 0.000 0.548 58 T N 2.131 116.662 114.554 -0.039 0.000 3.093 58 T HA -0.080 4.270 4.350 0.000 0.000 0.270 58 T C 1.386 176.077 174.700 -0.015 0.000 1.170 58 T CA 0.744 62.832 62.100 -0.021 0.000 1.072 58 T CB -0.786 68.076 68.868 -0.011 0.000 0.863 58 T HN 0.471 nan 8.240 nan 0.000 0.562 59 L N 0.855 122.065 121.223 -0.021 0.000 2.855 59 L HA 0.346 4.686 4.340 0.000 0.000 0.257 59 L C 1.481 178.343 176.870 -0.014 0.000 1.206 59 L CA 0.734 55.566 54.840 -0.012 0.000 1.042 59 L CB -0.687 41.364 42.059 -0.013 0.000 1.321 59 L HN 0.367 nan 8.230 nan 0.000 0.417 60 M N -1.126 118.466 119.600 -0.015 0.000 2.558 60 M HA 0.036 4.516 4.480 0.000 0.000 0.255 60 M C 0.932 177.227 176.300 -0.008 0.000 1.113 60 M CA 0.100 55.392 55.300 -0.013 0.000 1.097 60 M CB -0.062 32.529 32.600 -0.015 0.000 1.426 60 M HN 0.220 nan 8.290 nan 0.000 0.488 61 R N 1.694 122.191 120.500 -0.005 0.000 3.073 61 R HA 0.312 4.652 4.340 0.000 0.000 0.290 61 R C -0.311 175.988 176.300 -0.001 0.000 1.130 61 R CA 0.221 56.319 56.100 -0.002 0.000 1.186 61 R CB -0.253 30.048 30.300 0.001 0.000 1.166 61 R HN 0.087 nan 8.270 nan 0.000 0.563 62 L N -2.149 119.074 121.223 0.000 0.000 2.464 62 L HA 0.544 4.884 4.340 0.000 0.000 0.266 62 L C -2.517 174.354 176.870 0.002 0.000 0.965 62 L CA -2.139 52.702 54.840 0.001 0.000 0.833 62 L CB 0.949 43.007 42.059 -0.001 0.000 1.296 62 L HN 0.612 nan 8.230 nan 0.000 0.405 63 P HA 0.255 nan 4.420 nan 0.000 0.274 63 P C 0.079 177.380 177.300 0.002 0.000 1.291 63 P CA -0.184 62.917 63.100 0.003 0.000 0.815 63 P CB 1.855 33.558 31.700 0.004 0.000 0.897 64 K N 2.741 123.142 120.400 0.002 0.000 2.262 64 K HA 0.013 4.333 4.320 0.000 0.000 0.200 64 K C 0.468 177.069 176.600 0.001 0.000 1.049 64 K CA -0.095 56.192 56.287 0.001 0.000 0.979 64 K CB 0.215 32.716 32.500 0.001 0.000 0.773 64 K HN 0.129 nan 8.250 nan 0.000 0.474 65 R N 1.798 122.299 120.500 0.002 0.000 2.816 65 R HA -0.008 4.332 4.340 0.000 0.000 0.344 65 R C 0.401 176.702 176.300 0.002 0.000 1.065 65 R CA 0.285 56.386 56.100 0.002 0.000 0.995 65 R CB -0.329 29.973 30.300 0.003 0.000 0.984 65 R HN 0.314 nan 8.270 nan 0.000 0.435 66 G N 1.376 110.176 108.800 0.001 0.000 2.525 66 G HA2 0.163 4.123 3.960 0.000 0.000 0.276 66 G HA3 0.163 4.123 3.960 0.000 0.000 0.276 66 G C 0.245 175.146 174.900 0.000 0.000 1.388 66 G CA -0.512 44.588 45.100 0.001 0.000 1.050 66 G HN 0.629 nan 8.290 nan 0.000 0.520 67 M N -1.250 118.350 119.600 -0.000 0.000 2.642 67 M HA -0.210 4.270 4.480 0.000 0.000 0.184 67 M C 1.478 177.778 176.300 -0.000 0.000 0.572 67 M CA 1.342 56.642 55.300 -0.001 0.000 0.537 67 M CB -1.536 31.063 32.600 -0.001 0.000 1.960 67 M HN 0.778 nan 8.290 nan 0.000 0.659 68 Q N -0.790 119.010 119.800 0.000 0.000 2.380 68 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 68 Q C 0.877 176.878 176.000 0.001 0.000 0.927 68 Q CA 0.319 56.123 55.803 0.001 0.000 0.950 68 Q CB -0.124 28.615 28.738 0.002 0.000 1.206 68 Q HN 0.675 nan 8.270 nan 0.000 0.414 69 G N -0.220 108.579 108.800 -0.001 0.000 2.343 69 G HA2 0.186 4.146 3.960 0.000 0.000 0.465 69 G HA3 0.186 4.146 3.960 0.000 0.000 0.465 69 G C -1.728 173.171 174.900 -0.002 0.000 1.282 69 G CA -0.739 44.360 45.100 -0.001 0.000 0.996 69 G HN 0.321 nan 8.290 nan 0.000 0.521 70 Q N -2.276 117.523 119.800 -0.002 0.000 2.896 70 Q HA 0.399 4.739 4.340 0.000 0.000 0.241 70 Q C 0.642 176.640 176.000 -0.003 0.000 0.999 70 Q CA 0.124 55.926 55.803 -0.002 0.000 0.912 70 Q CB 0.949 29.685 28.738 -0.003 0.000 2.012 70 Q HN 1.198 nan 8.270 nan 0.000 0.489 71 V N 2.245 122.158 119.914 -0.002 0.000 2.261 71 V HA -0.145 3.975 4.120 0.000 0.000 0.246 71 V C -0.957 175.135 176.094 -0.004 0.000 1.047 71 V CA 2.218 64.516 62.300 -0.002 0.000 1.015 71 V CB -1.337 30.485 31.823 -0.002 0.000 0.642 71 V HN 0.785 nan 8.190 nan 0.000 0.446 72 P HA 0.057 nan 4.420 nan 0.000 0.221 72 P C 0.971 178.267 177.300 -0.007 0.000 1.145 72 P CA 1.813 64.910 63.100 -0.005 0.000 0.795 72 P CB -0.173 31.523 31.700 -0.005 0.000 0.775 73 G N -0.872 107.924 108.800 -0.007 0.000 2.893 73 G HA2 -0.158 3.802 3.960 0.000 0.000 0.222 73 G HA3 -0.158 3.802 3.960 0.000 0.000 0.222 73 G C -0.834 174.060 174.900 -0.009 0.000 1.345 73 G CA -0.100 44.995 45.100 -0.008 0.000 1.129 73 G HN 0.441 nan 8.290 nan 0.000 0.560 74 E N 0.647 120.839 120.200 -0.013 0.000 2.212 74 E HA 0.619 4.969 4.350 0.000 0.000 0.268 74 E C 0.318 176.906 176.600 -0.020 0.000 0.902 74 E CA -0.771 55.619 56.400 -0.016 0.000 0.779 74 E CB 1.100 30.789 29.700 -0.019 0.000 1.172 74 E HN 0.875 nan 8.360 nan 0.000 0.409 75 I N 0.969 121.528 120.570 -0.020 0.000 2.764 75 I HA 0.428 4.598 4.170 0.000 0.000 0.294 75 I C 0.042 176.137 176.117 -0.037 0.000 1.045 75 I CA -0.695 60.592 61.300 -0.023 0.000 1.340 75 I CB 0.531 38.521 38.000 -0.016 0.000 1.436 75 I HN 0.304 nan 8.210 nan 0.000 0.567 76 K N 3.794 124.167 120.400 -0.044 0.000 2.300 76 K HA 0.421 4.741 4.320 0.000 0.000 0.264 76 K C -0.845 175.706 176.600 -0.080 0.000 1.083 76 K CA -0.456 55.785 56.287 -0.077 0.000 0.958 76 K CB 0.318 32.771 32.500 -0.080 0.000 1.318 76 K HN 0.809 nan 8.250 nan 0.000 0.448 77 R N 3.087 123.535 120.500 -0.086 0.000 2.637 77 R HA 0.577 4.917 4.340 0.000 0.000 0.291 77 R C -2.329 173.918 176.300 -0.087 0.000 0.963 77 R CA -2.063 54.008 56.100 -0.048 0.000 0.901 77 R CB 0.637 30.937 30.300 0.001 0.000 1.160 77 R HN 0.292 nan 8.270 nan 0.000 0.457 78 P HA -0.018 nan 4.420 nan 0.000 0.257 78 P C -0.785 176.618 177.300 0.172 0.000 1.189 78 P CA 0.178 63.328 63.100 0.084 0.000 0.780 78 P CB 0.398 32.297 31.700 0.332 0.000 0.772 79 R N 3.094 123.619 120.500 0.042 0.000 2.347 79 R HA 0.218 4.558 4.340 0.000 0.000 0.304 79 R C -0.261 176.104 176.300 0.109 0.000 1.072 79 R CA -0.045 56.120 56.100 0.108 0.000 0.980 79 R CB 0.213 30.535 30.300 0.035 0.000 0.986 79 R HN 0.471 nan 8.270 nan 0.000 0.448 80 Y N 1.844 122.187 120.300 0.072 0.000 2.369 80 Y HA 0.095 4.645 4.550 0.000 0.000 0.337 80 Y C 0.255 176.187 175.900 0.053 0.000 0.961 80 Y CA -0.629 57.514 58.100 0.071 0.000 1.186 80 Y CB 1.594 40.088 38.460 0.057 0.000 1.139 80 Y HN 0.438 nan 8.280 nan 0.000 0.494 81 Q N 3.130 123.000 119.800 0.117 0.000 2.361 81 Q HA 0.342 4.682 4.340 0.000 0.000 0.250 81 Q C 0.134 176.183 176.000 0.082 0.000 1.023 81 Q CA -0.303 55.550 55.803 0.084 0.000 0.915 81 Q CB 0.784 29.551 28.738 0.049 0.000 1.238 81 Q HN 0.816 nan 8.270 nan 0.000 0.451 82 G N 2.960 111.807 108.800 0.079 0.000 2.356 82 G HA2 0.365 4.325 3.960 0.000 0.000 0.273 82 G HA3 0.365 4.325 3.960 0.000 0.000 0.273 82 G C -1.021 173.896 174.900 0.029 0.000 1.213 82 G CA -0.292 44.841 45.100 0.055 0.000 0.955 82 G HN 0.581 nan 8.290 nan 0.000 0.454 83 V N 3.934 123.854 119.914 0.010 0.000 2.495 83 V HA 0.499 4.619 4.120 0.000 0.000 0.298 83 V C -0.535 175.553 176.094 -0.010 0.000 1.031 83 V CA -1.432 60.870 62.300 0.002 0.000 0.871 83 V CB 1.789 33.609 31.823 -0.005 0.000 0.988 83 V HN 0.656 nan 8.190 nan 0.000 0.432 84 N N 4.202 122.903 118.700 0.001 0.000 2.499 84 N HA 0.264 5.004 4.740 0.000 0.000 0.281 84 N C 0.917 176.418 175.510 -0.014 0.000 1.098 84 N CA -0.215 52.833 53.050 -0.004 0.000 0.979 84 N CB 1.627 40.117 38.487 0.006 0.000 1.121 84 N HN 0.861 nan 8.380 nan 0.000 0.466 85 L N 2.538 123.745 121.223 -0.026 0.000 2.465 85 L HA 0.035 4.375 4.340 0.000 0.000 0.224 85 L C 1.816 178.664 176.870 -0.038 0.000 1.145 85 L CA 0.852 55.667 54.840 -0.043 0.000 0.834 85 L CB -0.264 41.772 42.059 -0.039 0.000 0.944 85 L HN 0.497 nan 8.230 nan 0.000 0.451 86 K N -0.349 120.041 120.400 -0.017 0.000 2.057 86 K HA -0.104 4.216 4.320 0.000 0.000 0.206 86 K C 1.056 177.656 176.600 0.001 0.000 1.050 86 K CA 1.524 57.805 56.287 -0.009 0.000 0.935 86 K CB -0.401 32.100 32.500 0.002 0.000 0.715 86 K HN 0.201 nan 8.250 nan 0.000 0.439 87 D N 0.905 121.317 120.400 0.020 0.000 2.234 87 D HA -0.057 4.583 4.640 0.000 0.000 0.205 87 D C 1.791 178.134 176.300 0.072 0.000 0.962 87 D CA 0.409 54.449 54.000 0.067 0.000 0.855 87 D CB -0.030 40.820 40.800 0.084 0.000 0.951 87 D HN 0.104 nan 8.370 nan 0.000 0.500 88 L N 0.783 121.988 121.223 -0.030 0.000 2.056 88 L HA -0.008 4.332 4.340 0.000 0.000 0.207 88 L C 1.994 178.614 176.870 -0.416 0.000 1.078 88 L CA 1.464 56.182 54.840 -0.204 0.000 0.749 88 L CB -0.486 41.478 42.059 -0.158 0.000 0.901 88 L HN -0.030 nan 8.230 nan 0.000 0.433 89 A N -0.729 121.962 122.820 -0.215 0.000 2.067 89 A HA -0.146 4.174 4.320 0.000 0.000 0.217 89 A C 2.411 179.908 177.584 -0.145 0.000 1.156 89 A CA 1.075 52.997 52.037 -0.192 0.000 0.683 89 A CB -0.611 18.331 19.000 -0.098 0.000 0.808 89 A HN 0.494 nan 8.150 nan 0.000 0.455 90 R N -0.288 120.177 120.500 -0.059 0.000 2.133 90 R HA -0.192 4.148 4.340 0.000 0.000 0.245 90 R C 0.294 176.663 176.300 0.114 0.000 1.137 90 R CA 1.923 58.060 56.100 0.063 0.000 0.947 90 R CB -0.462 29.936 30.300 0.163 0.000 0.865 90 R HN 0.567 nan 8.270 nan 0.000 0.437 91 F N -0.022 119.925 119.950 -0.005 0.000 2.450 91 F HA 0.552 5.079 4.527 0.000 0.000 0.332 91 F C -0.592 175.205 175.800 -0.004 0.000 1.093 91 F CA -1.442 56.556 58.000 -0.005 0.000 1.003 91 F CB 1.091 40.087 39.000 -0.006 0.000 1.151 91 F HN -0.162 nan 8.300 nan 0.000 0.474 92 E N 1.676 121.883 120.200 0.012 0.000 2.227 92 E HA 0.660 5.010 4.350 0.000 0.000 0.268 92 E C -0.096 176.514 176.600 0.016 0.000 0.907 92 E CA -0.300 56.059 56.400 -0.067 0.000 0.786 92 E CB 1.895 31.571 29.700 -0.039 0.000 1.191 92 E HN 1.039 nan 8.360 nan 0.000 0.411 93 G N 3.600 112.391 108.800 -0.015 0.000 1.969 93 G HA2 -0.097 3.863 3.960 0.000 0.000 0.055 93 G HA3 -0.097 3.863 3.960 0.000 0.000 0.055 93 G C -0.961 173.945 174.900 0.010 0.000 0.734 93 G CA -0.188 44.926 45.100 0.023 0.000 1.109 93 G HN 0.448 nan 8.290 nan 0.000 0.348 94 E N 0.979 121.202 120.200 0.039 0.000 2.518 94 E HA 0.477 4.827 4.350 0.000 0.000 0.240 94 E C -0.319 176.312 176.600 0.053 0.000 0.996 94 E CA -0.612 55.806 56.400 0.029 0.000 0.768 94 E CB 1.399 31.116 29.700 0.029 0.000 1.329 94 E HN 0.797 nan 8.360 nan 0.000 0.408 95 V N 2.143 122.069 119.914 0.019 0.000 2.405 95 V HA 0.482 4.603 4.120 0.000 0.000 0.264 95 V C 0.148 176.257 176.094 0.025 0.000 1.048 95 V CA -0.066 62.263 62.300 0.049 0.000 0.966 95 V CB 0.203 31.988 31.823 -0.063 0.000 1.015 95 V HN 0.592 nan 8.190 nan 0.000 0.477 96 T N 2.091 116.670 114.554 0.042 0.000 2.916 96 T HA 0.642 4.992 4.350 0.000 0.000 0.292 96 T C -2.098 172.592 174.700 -0.016 0.000 1.064 96 T CA -2.048 60.045 62.100 -0.011 0.000 1.011 96 T CB 2.172 71.035 68.868 -0.008 0.000 1.152 96 T HN 0.314 nan 8.240 nan 0.000 0.510 97 P HA -0.099 nan 4.420 nan 0.000 0.218 97 P C 1.284 178.580 177.300 -0.008 0.000 1.146 97 P CA 1.053 64.129 63.100 -0.041 0.000 0.813 97 P CB 0.160 31.834 31.700 -0.042 0.000 0.778 98 E N -0.498 119.699 120.200 -0.006 0.000 2.047 98 E HA -0.154 4.196 4.350 0.000 0.000 0.191 98 E C 1.700 178.298 176.600 -0.004 0.000 0.987 98 E CA 1.215 57.614 56.400 -0.002 0.000 0.799 98 E CB -1.024 28.676 29.700 -0.000 0.000 0.752 98 E HN 0.037 nan 8.360 nan 0.000 0.449 99 L N -0.020 121.211 121.223 0.013 0.000 2.072 99 L HA -0.090 4.250 4.340 0.000 0.000 0.205 99 L C 2.122 178.975 176.870 -0.029 0.000 1.079 99 L CA 0.955 55.795 54.840 0.000 0.000 0.752 99 L CB -0.551 41.559 42.059 0.085 0.000 0.906 99 L HN 0.255 nan 8.230 nan 0.000 0.436 100 L N -1.298 119.941 121.223 0.027 0.000 2.376 100 L HA -0.035 4.305 4.340 0.000 0.000 0.219 100 L C 2.414 179.280 176.870 -0.006 0.000 1.133 100 L CA 1.089 55.946 54.840 0.028 0.000 0.816 100 L CB -0.921 41.175 42.059 0.063 0.000 0.933 100 L HN 0.171 nan 8.230 nan 0.000 0.449 101 V N -0.363 119.544 119.914 -0.010 0.000 2.599 101 V HA -0.107 4.013 4.120 0.000 0.000 0.245 101 V C 2.745 178.824 176.094 -0.025 0.000 1.046 101 V CA 0.961 63.254 62.300 -0.011 0.000 1.065 101 V CB 0.088 31.910 31.823 -0.002 0.000 0.703 101 V HN 0.374 nan 8.190 nan 0.000 0.464 102 R N 0.531 121.009 120.500 -0.037 0.000 2.092 102 R HA 0.123 4.463 4.340 0.000 0.000 0.231 102 R C 0.516 176.777 176.300 -0.066 0.000 1.119 102 R CA 1.362 57.434 56.100 -0.047 0.000 0.970 102 R CB -0.058 30.212 30.300 -0.051 0.000 0.864 102 R HN 0.519 nan 8.270 nan 0.000 0.440 103 A N -1.010 121.752 122.820 -0.096 0.000 2.541 103 A HA 0.549 4.869 4.320 0.000 0.000 0.285 103 A C -0.296 177.198 177.584 -0.149 0.000 1.058 103 A CA -0.223 51.741 52.037 -0.120 0.000 0.886 103 A CB 1.231 20.140 19.000 -0.153 0.000 1.411 103 A HN 0.433 nan 8.150 nan 0.000 0.403 104 G N 0.572 109.322 108.800 -0.083 0.000 2.307 104 G HA2 0.512 4.472 3.960 0.000 0.000 0.077 104 G HA3 0.512 4.472 3.960 0.000 0.000 0.077 104 G C -1.219 173.677 174.900 -0.007 0.000 0.867 104 G CA 0.525 45.597 45.100 -0.047 0.000 1.246 104 G HN 1.852 nan 8.290 nan 0.000 0.489 105 L N -0.709 120.520 121.223 0.010 0.000 2.508 105 L HA 0.680 5.020 4.340 0.000 0.000 0.276 105 L C -0.041 176.840 176.870 0.018 0.000 1.456 105 L CA -0.374 54.475 54.840 0.016 0.000 0.693 105 L CB 0.433 42.508 42.059 0.026 0.000 0.965 105 L HN 0.464 nan 8.230 nan 0.000 0.517 106 L N 0.188 121.419 121.223 0.013 0.000 2.678 106 L HA 0.410 4.750 4.340 0.000 0.000 0.211 106 L C 0.396 177.276 176.870 0.017 0.000 1.043 106 L CA 0.323 55.173 54.840 0.017 0.000 0.881 106 L CB 0.446 42.514 42.059 0.014 0.000 1.361 106 L HN 0.615 nan 8.230 nan 0.000 0.484 107 K N 1.907 122.313 120.400 0.010 0.000 4.387 107 K HA -0.202 4.118 4.320 0.000 0.000 0.290 107 K C 0.419 177.030 176.600 0.018 0.000 0.936 107 K CA 0.370 56.663 56.287 0.010 0.000 0.890 107 K CB -1.101 31.405 32.500 0.010 0.000 1.617 107 K HN 0.216 nan 8.250 nan 0.000 0.437 108 K N -2.127 118.284 120.400 0.018 0.000 2.971 108 K HA -0.226 4.094 4.320 0.000 0.000 0.265 108 K C 0.837 177.466 176.600 0.048 0.000 1.052 108 K CA 1.373 57.677 56.287 0.028 0.000 0.780 108 K CB -1.612 30.903 32.500 0.025 0.000 1.214 108 K HN 0.770 nan 8.250 nan 0.000 0.478 109 G N -0.419 108.408 108.800 0.045 0.000 2.593 109 G HA2 0.061 4.021 3.960 0.000 0.000 0.279 109 G HA3 0.061 4.021 3.960 0.000 0.000 0.279 109 G C 0.538 175.503 174.900 0.108 0.000 1.329 109 G CA 0.262 45.401 45.100 0.065 0.000 1.036 109 G HN 0.238 nan 8.290 nan 0.000 0.555 110 Y N -0.621 119.628 120.300 -0.086 0.000 2.453 110 Y HA 0.429 4.979 4.550 0.000 0.000 0.273 110 Y C 1.496 177.250 175.900 -0.245 0.000 1.130 110 Y CA 0.492 58.501 58.100 -0.152 0.000 1.271 110 Y CB 0.247 38.606 38.460 -0.167 0.000 1.253 110 Y HN 0.293 nan 8.280 nan 0.000 0.512 111 R N 0.758 121.099 120.500 -0.265 0.000 2.643 111 R HA 0.488 4.828 4.340 0.000 0.000 0.272 111 R C -1.634 174.624 176.300 -0.071 0.000 0.995 111 R CA -0.700 55.138 56.100 -0.437 0.000 1.032 111 R CB 1.247 30.780 30.300 -1.278 0.000 1.126 111 R HN 0.336 nan 8.270 nan 0.000 0.505 112 L N 0.908 122.245 121.223 0.190 0.000 2.341 112 L HA 0.561 4.901 4.340 0.000 0.000 0.278 112 L C -0.932 175.946 176.870 0.014 0.000 1.005 112 L CA -0.513 54.354 54.840 0.044 0.000 0.818 112 L CB 1.204 43.229 42.059 -0.057 0.000 1.259 112 L HN 0.497 nan 8.230 nan 0.000 0.418 113 K N 5.953 126.357 120.400 0.008 0.000 2.656 113 K HA 0.367 4.687 4.320 0.000 0.000 0.241 113 K C -0.973 175.559 176.600 -0.113 0.000 0.967 113 K CA -0.710 55.563 56.287 -0.023 0.000 0.946 113 K CB 0.881 33.469 32.500 0.147 0.000 1.164 113 K HN 0.582 nan 8.250 nan 0.000 0.459 114 I N 2.985 123.385 120.570 -0.283 0.000 2.529 114 I HA 0.507 4.677 4.170 0.000 0.000 0.284 114 I C -0.630 175.407 176.117 -0.134 0.000 1.082 114 I CA -0.232 60.934 61.300 -0.223 0.000 1.406 114 I CB 0.444 38.255 38.000 -0.314 0.000 1.405 114 I HN 0.519 nan 8.210 nan 0.000 0.548 115 L N 3.057 124.243 121.223 -0.062 0.000 3.160 115 L HA 1.011 5.351 4.340 0.000 0.000 0.305 115 L C 0.032 176.897 176.870 -0.009 0.000 0.905 115 L CA -0.164 54.665 54.840 -0.018 0.000 1.054 115 L CB 0.095 42.153 42.059 -0.003 0.000 1.643 115 L HN 1.490 nan 8.230 nan 0.000 0.361 116 G N -0.866 107.936 108.800 0.003 0.000 2.482 116 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 116 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 116 G C -0.578 174.324 174.900 0.004 0.000 1.271 116 G CA 0.138 45.240 45.100 0.004 0.000 0.944 116 G HN 1.037 nan 8.290 nan 0.000 0.568 117 E N -0.259 119.943 120.200 0.003 0.000 2.700 117 E HA 0.604 4.954 4.350 0.000 0.000 0.253 117 E C 0.661 177.260 176.600 -0.001 0.000 1.175 117 E CA 0.126 56.527 56.400 0.003 0.000 1.010 117 E CB 1.044 30.746 29.700 0.004 0.000 1.284 117 E HN 2.219 nan 8.360 nan 0.000 0.557 118 G N 0.158 108.957 108.800 -0.001 0.000 2.566 118 G HA2 -0.135 3.825 3.960 0.000 0.000 0.599 118 G HA3 -0.135 3.825 3.960 0.000 0.000 0.599 118 G C -1.271 173.626 174.900 -0.006 0.000 1.292 118 G CA -0.825 44.273 45.100 -0.004 0.000 0.922 118 G HN 0.365 nan 8.290 nan 0.000 0.514 119 E N 0.255 120.448 120.200 -0.011 0.000 2.331 119 E HA 0.544 4.894 4.350 0.000 0.000 0.243 119 E C 0.498 177.086 176.600 -0.021 0.000 0.925 119 E CA -0.018 56.375 56.400 -0.012 0.000 0.760 119 E CB 1.196 30.891 29.700 -0.009 0.000 1.254 119 E HN 1.311 nan 8.360 nan 0.000 0.419 120 A N 3.459 126.266 122.820 -0.021 0.000 2.561 120 A HA 0.023 4.343 4.320 0.000 0.000 0.251 120 A C 0.484 178.047 177.584 -0.034 0.000 1.062 120 A CA 0.152 52.170 52.037 -0.032 0.000 0.761 120 A CB -0.010 18.980 19.000 -0.017 0.000 0.986 120 A HN 0.240 nan 8.150 nan 0.000 0.510 121 K N 2.768 123.136 120.400 -0.054 0.000 2.180 121 K HA 0.318 4.638 4.320 0.000 0.000 0.251 121 K C -2.298 174.276 176.600 -0.044 0.000 1.014 121 K CA -1.562 54.695 56.287 -0.050 0.000 0.913 121 K CB 0.189 32.648 32.500 -0.068 0.000 1.008 121 K HN 0.477 nan 8.250 nan 0.000 0.490 122 P HA 0.120 nan 4.420 nan 0.000 0.273 122 P C -1.046 176.236 177.300 -0.030 0.000 1.319 122 P CA 0.019 63.104 63.100 -0.025 0.000 0.885 122 P CB -0.182 31.507 31.700 -0.018 0.000 1.015 123 L N -0.378 120.827 121.223 -0.030 0.000 2.940 123 L HA 0.545 4.885 4.340 0.000 0.000 0.270 123 L C -1.029 175.832 176.870 -0.015 0.000 1.030 123 L CA -1.396 53.426 54.840 -0.030 0.000 0.928 123 L CB 1.582 43.607 42.059 -0.057 0.000 1.506 123 L HN -0.144 nan 8.230 nan 0.000 0.405 124 K N 1.017 121.412 120.400 -0.007 0.000 2.349 124 K HA 0.400 4.720 4.320 0.000 0.000 0.289 124 K C -0.793 175.816 176.600 0.016 0.000 1.064 124 K CA -0.311 55.983 56.287 0.011 0.000 0.947 124 K CB 1.710 34.216 32.500 0.011 0.000 1.007 124 K HN 0.460 nan 8.250 nan 0.000 0.478 125 V N 6.145 126.093 119.914 0.057 0.000 2.240 125 V HA 0.118 4.238 4.120 0.000 0.000 0.265 125 V C -0.519 175.649 176.094 0.122 0.000 1.073 125 V CA -0.632 61.704 62.300 0.059 0.000 0.857 125 V CB 0.894 32.758 31.823 0.069 0.000 1.114 125 V HN 0.412 nan 8.190 nan 0.000 0.469 126 V N 7.660 127.600 119.914 0.043 0.000 2.341 126 V HA 0.563 4.683 4.120 0.000 0.000 0.248 126 V C 0.866 176.910 176.094 -0.083 0.000 1.107 126 V CA 0.700 63.017 62.300 0.029 0.000 1.069 126 V CB -0.118 31.694 31.823 -0.018 0.000 1.177 126 V HN 0.935 nan 8.190 nan 0.000 0.492 127 A N 2.797 125.597 122.820 -0.032 0.000 2.346 127 A HA 0.715 5.035 4.320 0.000 0.000 0.313 127 A C 0.339 177.838 177.584 -0.142 0.000 1.140 127 A CA -0.544 51.316 52.037 -0.295 0.000 0.826 127 A CB 0.879 19.448 19.000 -0.717 0.000 1.332 127 A HN 0.811 nan 8.150 nan 0.000 0.457 128 H N -0.551 118.521 119.070 0.005 0.000 2.562 128 H HA 0.519 5.075 4.556 0.000 0.000 0.267 128 H C 0.512 175.979 175.328 0.231 0.000 0.959 128 H CA 0.944 57.045 56.048 0.089 0.000 1.204 128 H CB 0.576 30.304 29.762 -0.056 0.000 1.430 128 H HN 0.770 nan 8.280 nan 0.000 0.545 129 A N 0.492 123.459 122.820 0.245 0.000 2.547 129 A HA 0.566 4.886 4.320 0.000 0.000 0.297 129 A C -1.737 175.873 177.584 0.042 0.000 1.056 129 A CA -0.583 51.638 52.037 0.307 0.000 0.688 129 A CB 1.063 20.290 19.000 0.377 0.000 1.282 129 A HN 0.141 nan 8.150 nan 0.000 0.400 130 F N 1.020 121.014 119.950 0.074 0.000 2.529 130 F HA 0.578 5.105 4.527 0.000 0.000 0.320 130 F C 0.852 176.669 175.800 0.029 0.000 1.118 130 F CA -0.598 57.427 58.000 0.042 0.000 0.915 130 F CB 2.527 41.542 39.000 0.025 0.000 1.161 130 F HN 0.568 nan 8.300 nan 0.000 0.445 131 S N 1.717 117.509 115.700 0.154 0.000 2.592 131 S HA 0.176 4.646 4.470 0.000 0.000 0.271 131 S C 1.206 175.869 174.600 0.105 0.000 1.326 131 S CA -0.524 57.734 58.200 0.097 0.000 1.024 131 S CB 1.075 64.306 63.200 0.053 0.000 0.921 131 S HN 0.642 nan 8.310 nan 0.000 0.527 132 K N 2.093 122.533 120.400 0.067 0.000 2.103 132 K HA -0.031 4.289 4.320 0.000 0.000 0.207 132 K C 2.343 178.971 176.600 0.046 0.000 1.048 132 K CA 1.667 57.985 56.287 0.051 0.000 0.930 132 K CB -0.750 31.768 32.500 0.031 0.000 0.716 132 K HN 0.515 nan 8.250 nan 0.000 0.444 133 S N -0.256 115.469 115.700 0.041 0.000 2.406 133 S HA 0.009 4.479 4.470 0.000 0.000 0.228 133 S C 1.929 176.556 174.600 0.044 0.000 1.020 133 S CA 0.922 59.142 58.200 0.034 0.000 0.965 133 S CB -0.188 63.027 63.200 0.024 0.000 0.798 133 S HN 0.320 nan 8.310 nan 0.000 0.488 134 A N 1.286 124.143 122.820 0.062 0.000 2.014 134 A HA 0.179 4.499 4.320 0.000 0.000 0.218 134 A C 2.023 179.681 177.584 0.123 0.000 1.163 134 A CA 0.757 52.840 52.037 0.077 0.000 0.652 134 A CB -0.532 18.510 19.000 0.070 0.000 0.808 134 A HN 0.544 nan 8.150 nan 0.000 0.449 135 L N -0.405 120.897 121.223 0.131 0.000 2.478 135 L HA -0.031 4.309 4.340 0.000 0.000 0.223 135 L C 1.692 178.594 176.870 0.053 0.000 1.140 135 L CA 1.271 56.179 54.840 0.113 0.000 0.842 135 L CB -0.636 41.462 42.059 0.065 0.000 0.953 135 L HN 0.398 nan 8.230 nan 0.000 0.452 136 E N 0.066 120.293 120.200 0.044 0.000 2.030 136 E HA -0.117 4.233 4.350 0.000 0.000 0.189 136 E C 1.978 178.591 176.600 0.022 0.000 0.974 136 E CA 0.527 56.941 56.400 0.024 0.000 0.807 136 E CB -0.083 29.629 29.700 0.019 0.000 0.771 136 E HN 0.304 nan 8.360 nan 0.000 0.451 137 K N 1.190 121.605 120.400 0.026 0.000 2.044 137 K HA -0.158 4.162 4.320 0.000 0.000 0.210 137 K C 2.377 178.987 176.600 0.017 0.000 1.049 137 K CA 1.229 57.526 56.287 0.017 0.000 0.927 137 K CB -0.728 31.781 32.500 0.014 0.000 0.713 137 K HN 0.185 nan 8.250 nan 0.000 0.443 138 L N -0.534 120.709 121.223 0.034 0.000 2.291 138 L HA 0.113 4.453 4.340 0.000 0.000 0.214 138 L C 1.988 178.870 176.870 0.021 0.000 1.120 138 L CA 1.495 56.355 54.840 0.035 0.000 0.799 138 L CB -0.415 41.690 42.059 0.078 0.000 0.925 138 L HN -0.089 nan 8.230 nan 0.000 0.446 139 K N 0.299 120.708 120.400 0.016 0.000 2.418 139 K HA 0.221 4.541 4.320 0.000 0.000 0.195 139 K C 1.784 178.383 176.600 -0.002 0.000 1.035 139 K CA 0.607 56.894 56.287 -0.001 0.000 1.003 139 K CB 0.065 32.560 32.500 -0.008 0.000 0.793 139 K HN 0.487 nan 8.250 nan 0.000 0.494 140 A N 0.247 123.067 122.820 0.001 0.000 2.251 140 A HA 0.355 4.675 4.320 0.000 0.000 0.209 140 A C 0.346 177.929 177.584 -0.003 0.000 1.187 140 A CA 0.577 52.614 52.037 -0.001 0.000 0.823 140 A CB 0.267 19.267 19.000 0.000 0.000 0.846 140 A HN 0.178 nan 8.150 nan 0.000 0.486 141 A N -1.383 121.436 122.820 -0.003 0.000 1.922 141 A HA 0.556 4.876 4.320 0.000 0.000 0.272 141 A C 0.148 177.729 177.584 -0.006 0.000 1.356 141 A CA 0.387 52.421 52.037 -0.006 0.000 1.041 141 A CB -0.429 18.567 19.000 -0.008 0.000 1.197 141 A HN 2.035 nan 8.150 nan 0.000 0.533 142 G N -0.397 108.400 108.800 -0.005 0.000 2.340 142 G HA2 0.625 4.585 3.960 0.000 0.000 0.282 142 G HA3 0.625 4.585 3.960 0.000 0.000 0.282 142 G C -0.047 174.851 174.900 -0.004 0.000 1.312 142 G CA 0.149 45.247 45.100 -0.003 0.000 0.942 142 G HN 1.961 nan 8.290 nan 0.000 0.495 143 G N -1.038 107.763 108.800 0.002 0.000 2.537 143 G HA2 0.724 4.684 3.960 0.000 0.000 0.308 143 G HA3 0.724 4.684 3.960 0.000 0.000 0.308 143 G C -0.424 174.475 174.900 -0.002 0.000 1.237 143 G CA 0.152 45.247 45.100 -0.009 0.000 0.968 143 G HN 1.129 nan 8.290 nan 0.000 0.481 144 E N 0.458 120.618 120.200 -0.066 0.000 2.751 144 E HA 0.372 4.722 4.350 0.000 0.000 0.219 144 E C -2.596 173.886 176.600 -0.196 0.000 1.060 144 E CA -1.701 54.589 56.400 -0.184 0.000 0.893 144 E CB 1.289 30.766 29.700 -0.372 0.000 1.300 144 E HN 0.103 nan 8.360 nan 0.000 0.433 145 P HA -0.007 nan 4.420 nan 0.000 0.274 145 P C -0.039 177.327 177.300 0.109 0.000 1.291 145 P CA -0.267 62.856 63.100 0.039 0.000 0.815 145 P CB 1.002 32.749 31.700 0.079 0.000 0.897 146 V N 4.597 124.512 119.914 0.002 0.000 3.751 146 V HA 0.103 4.223 4.120 0.000 0.000 0.279 146 V C 0.902 177.086 176.094 0.150 0.000 1.010 146 V CA -0.224 62.130 62.300 0.089 0.000 1.015 146 V CB 0.348 32.171 31.823 0.000 0.000 1.240 146 V HN 0.352 nan 8.190 nan 0.000 0.438 147 L N 1.687 123.026 121.223 0.194 0.000 2.671 147 L HA 0.374 4.714 4.340 0.000 0.000 0.188 147 L C 0.886 177.849 176.870 0.156 0.000 1.165 147 L CA 0.145 55.124 54.840 0.231 0.000 0.926 147 L CB -1.188 41.109 42.059 0.397 0.000 1.664 147 L HN 0.552 nan 8.230 nan 0.000 0.512 148 L N -2.488 118.837 121.223 0.171 0.000 2.563 148 L HA 0.440 4.780 4.340 0.000 0.000 0.150 148 L C 1.081 177.988 176.870 0.062 0.000 1.484 148 L CA 0.476 55.366 54.840 0.084 0.000 3.029 148 L CB -1.006 41.084 42.059 0.053 0.000 2.995 148 L HN 0.868 nan 8.230 nan 0.000 0.944 149 E N -1.543 118.679 120.200 0.037 0.000 1.828 149 E HA 0.299 4.649 4.350 0.000 0.000 0.253 149 E C 0.299 176.912 176.600 0.022 0.000 1.065 149 E CA 0.566 56.986 56.400 0.034 0.000 1.718 149 E CB -0.615 29.105 29.700 0.033 0.000 3.776 149 E HN 0.810 nan 8.360 nan 0.000 0.951 150 A N 0.000 122.830 122.820 0.017 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.045 52.037 0.014 0.000 0.836 150 A CB 0.000 19.007 19.000 0.012 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486