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 3l4b_1_E DATA FIRST_RESID 9 DATA SEQUENCE YIVIFGCGRL GSLIANLASS SGHSVVVVDK NEYAFHXXXX XFSGFTVVGD DATA SEQUENCE AAEFETLKEC GMEKADMVFA FTNDDSTNFF ISMNARYMFN VENVIARVYD DATA SEQUENCE PEKIKIFEEN GIKTICPAVL MIEKVKEFII 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 9 Y HA 0.000 nan 4.550 nan 0.000 0.201 9 Y C 0.000 175.913 175.900 0.022 0.000 1.272 9 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 9 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 10 I N 1.587 122.178 120.570 0.035 0.000 2.365 10 I HA 0.929 5.099 4.170 -0.000 0.000 0.291 10 I C 0.315 176.466 176.117 0.056 0.000 1.004 10 I CA -0.883 60.469 61.300 0.086 0.000 1.311 10 I CB 0.796 38.875 38.000 0.132 0.000 1.401 10 I HN 2.144 nan 8.210 nan 0.000 0.491 11 V N 5.059 125.025 119.914 0.087 0.000 2.334 11 V HA 0.808 4.927 4.120 -0.000 0.000 0.281 11 V C 0.102 176.264 176.094 0.114 0.000 1.016 11 V CA -0.336 61.971 62.300 0.011 0.000 0.832 11 V CB 0.953 32.757 31.823 -0.033 0.000 0.999 11 V HN 2.033 nan 8.190 nan 0.000 0.439 12 I N 4.334 124.915 120.570 0.017 0.000 2.312 12 I HA 0.836 5.006 4.170 -0.000 0.000 0.290 12 I C -0.583 175.542 176.117 0.013 0.000 1.008 12 I CA -0.834 60.523 61.300 0.094 0.000 1.226 12 I CB 0.276 38.254 38.000 -0.036 0.000 1.371 12 I HN 0.533 nan 8.210 nan 0.000 0.468 13 F N 5.073 125.136 119.950 0.188 0.000 2.405 13 F HA 0.683 5.210 4.527 -0.000 0.000 0.355 13 F C 0.989 176.903 175.800 0.191 0.000 1.121 13 F CA 0.045 58.150 58.000 0.175 0.000 1.112 13 F CB 1.629 40.735 39.000 0.176 0.000 1.126 13 F HN 1.098 nan 8.300 nan 0.000 0.481 14 G N 2.234 111.198 108.800 0.274 0.000 3.405 14 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.676 14 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.676 14 G C -0.416 174.560 174.900 0.127 0.000 1.039 14 G CA -0.827 44.385 45.100 0.187 0.000 0.855 14 G HN 0.953 nan 8.290 nan 0.000 0.443 15 C N 4.646 123.968 119.300 0.037 0.000 2.285 15 C HA 0.679 5.139 4.460 -0.000 0.000 0.361 15 C C 1.688 176.675 174.990 -0.005 0.000 1.361 15 C CA 0.542 59.573 59.018 0.021 0.000 1.775 15 C CB -1.903 25.837 27.740 0.000 0.000 2.409 15 C HN 1.207 nan 8.230 nan 0.000 0.572 16 G N 0.253 109.071 108.800 0.031 0.000 2.509 16 G HA2 0.435 4.395 3.960 -0.000 0.000 0.269 16 G HA3 0.435 4.395 3.960 -0.000 0.000 0.269 16 G C 1.170 176.091 174.900 0.034 0.000 1.416 16 G CA 0.385 45.499 45.100 0.023 0.000 1.052 16 G HN 0.670 nan 8.290 nan 0.000 0.542 17 R N -1.584 118.937 120.500 0.034 0.000 2.132 17 R HA -0.006 4.334 4.340 -0.000 0.000 0.233 17 R C 3.021 179.352 176.300 0.052 0.000 1.125 17 R CA 3.851 59.972 56.100 0.035 0.000 0.914 17 R CB -1.826 28.495 30.300 0.035 0.000 0.845 17 R HN 1.452 nan 8.270 nan 0.000 0.431 18 L N -0.057 121.223 121.223 0.095 0.000 2.072 18 L HA 0.287 4.627 4.340 -0.000 0.000 0.205 18 L C 3.022 179.964 176.870 0.121 0.000 1.079 18 L CA 2.515 57.440 54.840 0.141 0.000 0.752 18 L CB -1.995 40.211 42.059 0.246 0.000 0.906 18 L HN 0.780 nan 8.230 nan 0.000 0.436 19 G N 0.490 109.388 108.800 0.163 0.000 2.628 19 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 19 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 19 G C 2.073 176.946 174.900 -0.044 0.000 1.240 19 G CA 2.487 47.642 45.100 0.093 0.000 0.792 19 G HN 1.037 nan 8.290 nan 0.000 0.593 20 S N 0.655 116.350 115.700 -0.009 0.000 2.419 20 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 20 S C 2.649 177.212 174.600 -0.062 0.000 1.019 20 S CA 2.149 60.335 58.200 -0.023 0.000 0.982 20 S CB -0.859 62.346 63.200 0.009 0.000 0.789 20 S HN 1.008 nan 8.310 nan 0.000 0.490 21 L N 1.645 122.827 121.223 -0.067 0.000 2.046 21 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 21 L C 3.496 180.273 176.870 -0.155 0.000 1.077 21 L CA 2.357 57.147 54.840 -0.083 0.000 0.747 21 L CB -2.298 39.728 42.059 -0.055 0.000 0.896 21 L HN 0.697 nan 8.230 nan 0.000 0.432 22 I N -0.851 119.563 120.570 -0.260 0.000 2.179 22 I HA 0.067 4.237 4.170 -0.000 0.000 0.242 22 I C 3.002 178.927 176.117 -0.320 0.000 1.088 22 I CA 2.754 63.799 61.300 -0.425 0.000 1.357 22 I CB -1.727 35.789 38.000 -0.808 0.000 1.051 22 I HN 0.752 nan 8.210 nan 0.000 0.409 23 A N 0.632 123.312 122.820 -0.233 0.000 1.908 23 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 23 A C 2.151 179.671 177.584 -0.107 0.000 1.181 23 A CA 1.934 53.883 52.037 -0.147 0.000 0.627 23 A CB -0.913 18.039 19.000 -0.080 0.000 0.818 23 A HN 0.746 nan 8.150 nan 0.000 0.445 24 N N -0.149 118.496 118.700 -0.092 0.000 2.135 24 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 24 N C 1.982 177.449 175.510 -0.072 0.000 1.027 24 N CA 1.828 54.838 53.050 -0.067 0.000 0.849 24 N CB -0.899 37.558 38.487 -0.049 0.000 1.002 24 N HN 0.437 nan 8.380 nan 0.000 0.425 25 L N 0.938 122.106 121.223 -0.092 0.000 2.131 25 L HA 0.139 4.479 4.340 -0.000 0.000 0.210 25 L C 2.661 179.482 176.870 -0.081 0.000 1.092 25 L CA 2.293 57.083 54.840 -0.084 0.000 0.759 25 L CB -1.868 40.130 42.059 -0.101 0.000 0.903 25 L HN 0.315 nan 8.230 nan 0.000 0.435 26 A N -1.683 121.075 122.820 -0.104 0.000 1.872 26 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 26 A C 2.781 180.332 177.584 -0.055 0.000 1.187 26 A CA 1.883 53.871 52.037 -0.081 0.000 0.614 26 A CB -0.880 18.057 19.000 -0.104 0.000 0.826 26 A HN 0.659 nan 8.150 nan 0.000 0.442 27 S N 0.267 115.932 115.700 -0.058 0.000 2.368 27 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 27 S C 2.293 176.871 174.600 -0.037 0.000 1.030 27 S CA 2.088 60.260 58.200 -0.046 0.000 0.999 27 S CB -0.527 62.643 63.200 -0.049 0.000 0.844 27 S HN 0.837 nan 8.310 nan 0.000 0.459 28 S N 0.565 116.242 115.700 -0.038 0.000 2.423 28 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 28 S C 1.957 176.542 174.600 -0.026 0.000 1.014 28 S CA 1.299 59.480 58.200 -0.030 0.000 0.965 28 S CB -0.992 62.190 63.200 -0.030 0.000 0.785 28 S HN 0.649 nan 8.310 nan 0.000 0.495 29 S N 0.621 116.304 115.700 -0.028 0.000 2.650 29 S HA 0.524 4.994 4.470 -0.000 0.000 0.219 29 S C 1.408 175.998 174.600 -0.016 0.000 0.960 29 S CA 0.317 58.504 58.200 -0.021 0.000 0.925 29 S CB -0.927 nan 63.200 nan 0.000 0.775 29 S HN 1.566 nan 8.310 nan 0.000 0.525 30 G N -0.962 107.826 108.800 -0.019 0.000 2.176 30 G HA2 0.015 3.975 3.960 -0.000 0.000 0.252 30 G HA3 0.015 3.975 3.960 -0.000 0.000 0.252 30 G C 0.097 174.988 174.900 -0.015 0.000 1.024 30 G CA 0.788 45.878 45.100 -0.017 0.000 0.755 30 G HN 1.649 nan 8.290 nan 0.000 0.507 31 H N -1.018 118.042 119.070 -0.017 0.000 2.481 31 H HA 0.834 5.390 4.556 -0.000 0.000 0.339 31 H C 0.644 175.960 175.328 -0.019 0.000 1.131 31 H CA 0.322 56.363 56.048 -0.012 0.000 1.301 31 H CB 1.468 31.228 29.762 -0.004 0.000 1.476 31 H HN 0.755 nan 8.280 nan 0.000 0.529 32 S N 1.548 117.238 115.700 -0.016 0.000 2.448 32 S HA 0.433 4.903 4.470 -0.000 0.000 0.279 32 S C -0.228 174.354 174.600 -0.029 0.000 1.195 32 S CA -0.346 57.839 58.200 -0.025 0.000 1.051 32 S CB -0.872 62.314 63.200 -0.023 0.000 0.948 32 S HN 0.672 nan 8.310 nan 0.000 0.493 33 V N 5.613 125.501 119.914 -0.044 0.000 2.630 33 V HA 0.601 4.721 4.120 -0.000 0.000 0.305 33 V C -0.300 175.746 176.094 -0.079 0.000 1.046 33 V CA -0.747 61.521 62.300 -0.053 0.000 0.934 33 V CB 1.910 33.697 31.823 -0.061 0.000 1.003 33 V HN 0.593 nan 8.190 nan 0.000 0.451 34 V N 3.832 123.690 119.914 -0.093 0.000 2.443 34 V HA 0.629 4.749 4.120 -0.000 0.000 0.293 34 V C 0.058 176.053 176.094 -0.164 0.000 1.021 34 V CA -0.542 61.675 62.300 -0.139 0.000 0.848 34 V CB 1.626 33.356 31.823 -0.153 0.000 0.998 34 V HN 0.850 nan 8.190 nan 0.000 0.424 35 V N 5.924 125.753 119.914 -0.143 0.000 2.333 35 V HA 0.776 4.896 4.120 -0.000 0.000 0.274 35 V C -0.156 175.953 176.094 0.025 0.000 1.028 35 V CA -0.427 61.845 62.300 -0.046 0.000 0.851 35 V CB 1.667 33.537 31.823 0.079 0.000 1.000 35 V HN 0.585 nan 8.190 nan 0.000 0.456 36 V N 5.218 125.075 119.914 -0.095 0.000 2.427 36 V HA 0.665 4.785 4.120 -0.000 0.000 0.286 36 V C -0.287 175.888 176.094 0.136 0.000 1.034 36 V CA -0.623 61.654 62.300 -0.039 0.000 0.893 36 V CB 1.395 32.967 31.823 -0.419 0.000 0.982 36 V HN 0.988 nan 8.190 nan 0.000 0.452 37 D N 2.992 123.508 120.400 0.192 0.000 2.753 37 D HA 0.403 5.043 4.640 -0.000 0.000 0.224 37 D C 0.729 177.025 176.300 -0.007 0.000 1.213 37 D CA -0.005 53.994 54.000 -0.003 0.000 0.833 37 D CB 2.582 43.164 40.800 -0.364 0.000 1.607 37 D HN 0.401 nan 8.370 nan 0.000 0.463 38 K N 2.276 122.673 120.400 -0.005 0.000 2.113 38 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 38 K C 0.892 177.473 176.600 -0.030 0.000 1.047 38 K CA 2.099 58.390 56.287 0.006 0.000 0.928 38 K CB -1.020 31.484 32.500 0.007 0.000 0.716 38 K HN 0.709 nan 8.250 nan 0.000 0.446 39 N N -4.070 114.563 118.700 -0.112 0.000 2.242 39 N HA 0.466 5.206 4.740 -0.000 0.000 0.292 39 N C 0.706 176.064 175.510 -0.254 0.000 1.125 39 N CA 0.287 53.266 53.050 -0.117 0.000 0.783 39 N CB 1.748 40.186 38.487 -0.082 0.000 1.558 39 N HN 0.115 nan 8.380 nan 0.000 0.472 40 E N 0.399 120.534 120.200 -0.108 0.000 2.077 40 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 40 E C 1.983 178.520 176.600 -0.105 0.000 0.989 40 E CA 2.099 58.487 56.400 -0.019 0.000 0.800 40 E CB -1.862 nan 29.700 nan 0.000 0.746 40 E HN 0.736 nan 8.360 nan 0.000 0.452 41 Y N -0.095 120.155 120.300 -0.083 0.000 2.465 41 Y HA 0.225 4.775 4.550 -0.000 0.000 0.289 41 Y C 2.929 178.763 175.900 -0.109 0.000 1.150 41 Y CA 1.925 59.991 58.100 -0.056 0.000 1.293 41 Y CB -1.090 37.347 38.460 -0.039 0.000 0.977 41 Y HN 0.591 nan 8.280 nan 0.000 0.556 42 A N -0.535 122.128 122.820 -0.263 0.000 1.969 42 A HA 0.055 4.374 4.320 -0.000 0.000 0.218 42 A C 1.844 179.300 177.584 -0.213 0.000 1.169 42 A CA 1.341 53.210 52.037 -0.281 0.000 0.635 42 A CB -0.952 17.810 19.000 -0.397 0.000 0.810 42 A HN 0.704 nan 8.150 nan 0.000 0.445 43 F N 0.383 120.329 119.950 -0.007 0.000 2.546 43 F HA 0.080 4.608 4.527 0.000 0.000 0.298 43 F C 1.967 177.758 175.800 -0.015 0.000 1.120 43 F CA -0.001 57.990 58.000 -0.015 0.000 1.456 43 F CB -1.729 37.260 39.000 -0.019 0.000 1.088 43 F HN 0.515 nan 8.300 nan 0.000 0.572 51 S N 1.595 117.266 115.700 -0.048 0.000 2.524 51 S HA 0.356 4.826 4.470 -0.000 0.000 0.216 51 S C 1.520 176.083 174.600 -0.062 0.000 0.987 51 S CA 0.940 59.110 58.200 -0.050 0.000 0.909 51 S CB -0.416 62.760 63.200 -0.040 0.000 0.781 51 S HN 2.030 nan 8.310 nan 0.000 0.521 52 G N 0.266 109.023 108.800 -0.071 0.000 2.716 52 G HA2 0.412 4.372 3.960 -0.000 0.000 0.251 52 G HA3 0.412 4.372 3.960 -0.000 0.000 0.251 52 G C -0.253 174.577 174.900 -0.117 0.000 1.224 52 G CA 0.057 45.105 45.100 -0.086 0.000 0.891 52 G HN 0.430 nan 8.290 nan 0.000 0.561 53 F N -0.569 119.303 119.950 -0.130 0.000 2.440 53 F HA 0.798 5.325 4.527 -0.000 0.000 0.328 53 F C 0.841 176.499 175.800 -0.237 0.000 1.070 53 F CA -0.502 57.400 58.000 -0.164 0.000 1.011 53 F CB 1.584 40.508 39.000 -0.128 0.000 1.226 53 F HN 0.839 nan 8.300 nan 0.000 0.491 54 T N -0.444 113.912 114.554 -0.330 0.000 2.840 54 T HA 0.677 5.027 4.350 -0.000 0.000 0.287 54 T C -0.800 173.693 174.700 -0.344 0.000 0.991 54 T CA 0.006 61.791 62.100 -0.525 0.000 0.964 54 T CB 0.266 68.394 68.868 -1.232 0.000 0.954 54 T HN 2.097 nan 8.240 nan 0.000 0.438 55 V N 2.592 122.405 119.914 -0.168 0.000 2.350 55 V HA 0.886 5.006 4.120 -0.000 0.000 0.276 55 V C 0.490 176.675 176.094 0.152 0.000 1.028 55 V CA -1.208 61.073 62.300 -0.032 0.000 0.860 55 V CB 0.507 32.300 31.823 -0.050 0.000 0.990 55 V HN 1.273 nan 8.190 nan 0.000 0.453 56 V N 4.056 124.076 119.914 0.177 0.000 2.530 56 V HA 0.948 5.068 4.120 -0.000 0.000 0.282 56 V C 0.658 176.828 176.094 0.127 0.000 1.048 56 V CA 0.308 62.745 62.300 0.228 0.000 0.997 56 V CB 0.897 32.849 31.823 0.215 0.000 0.987 56 V HN 2.037 nan 8.190 nan 0.000 0.477 57 G N 2.954 111.824 108.800 0.118 0.000 2.340 57 G HA2 0.392 4.352 3.960 -0.000 0.000 0.300 57 G HA3 0.392 4.352 3.960 -0.000 0.000 0.300 57 G C -1.631 173.337 174.900 0.113 0.000 1.488 57 G CA -0.376 44.783 45.100 0.099 0.000 0.878 57 G HN 0.836 nan 8.290 nan 0.000 0.618 58 D N 0.686 121.146 120.400 0.101 0.000 2.325 58 D HA 0.476 5.116 4.640 -0.000 0.000 0.251 58 D C 1.449 177.838 176.300 0.149 0.000 1.196 58 D CA 0.461 54.522 54.000 0.101 0.000 0.866 58 D CB 1.534 42.371 40.800 0.062 0.000 1.101 58 D HN 0.652 nan 8.370 nan 0.000 0.476 59 A N 3.669 126.606 122.820 0.195 0.000 2.172 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 59 A C 1.897 179.612 177.584 0.219 0.000 1.154 59 A CA 1.445 53.636 52.037 0.258 0.000 0.701 59 A CB -0.096 19.078 19.000 0.290 0.000 0.789 59 A HN 0.600 nan 8.150 nan 0.000 0.465 60 A N -0.399 122.473 122.820 0.086 0.000 2.072 60 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 60 A C 0.905 178.456 177.584 -0.056 0.000 1.156 60 A CA 0.084 52.026 52.037 -0.160 0.000 0.701 60 A CB -0.085 18.756 19.000 -0.266 0.000 0.816 60 A HN 0.579 nan 8.150 nan 0.000 0.458 61 E N -0.967 119.291 120.200 0.098 0.000 2.338 61 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 61 E C 0.184 176.974 176.600 0.316 0.000 1.029 61 E CA -0.495 56.007 56.400 0.170 0.000 0.872 61 E CB 0.569 30.345 29.700 0.126 0.000 1.015 61 E HN 0.402 nan 8.360 nan 0.000 0.417 62 F N 3.333 123.406 119.950 0.205 0.000 2.163 62 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 62 F C 2.397 178.319 175.800 0.204 0.000 1.094 62 F CA 2.092 60.237 58.000 0.241 0.000 1.290 62 F CB -0.395 38.729 39.000 0.207 0.000 1.017 62 F HN 0.673 nan 8.300 nan 0.000 0.483 63 E N -0.444 119.823 120.200 0.112 0.000 2.273 63 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 63 E C 1.931 178.517 176.600 -0.023 0.000 1.002 63 E CA 1.886 58.285 56.400 -0.000 0.000 0.828 63 E CB -1.644 28.099 29.700 0.072 0.000 0.747 63 E HN 0.534 nan 8.360 nan 0.000 0.491 64 T N 0.044 114.622 114.554 0.040 0.000 2.809 64 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 64 T C 2.255 176.984 174.700 0.048 0.000 1.039 64 T CA 1.335 63.477 62.100 0.070 0.000 1.141 64 T CB -0.360 68.596 68.868 0.146 0.000 0.869 64 T HN 0.347 nan 8.240 nan 0.000 0.437 65 L N 1.335 122.578 121.223 0.033 0.000 2.083 65 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 65 L C 3.292 180.026 176.870 -0.226 0.000 1.083 65 L CA 1.989 56.800 54.840 -0.049 0.000 0.752 65 L CB -1.930 40.129 42.059 -0.000 0.000 0.899 65 L HN 0.676 nan 8.230 nan 0.000 0.433 66 K N -0.447 119.831 120.400 -0.204 0.000 2.097 66 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 66 K C 1.932 178.506 176.600 -0.043 0.000 1.050 66 K CA 1.655 57.901 56.287 -0.068 0.000 0.938 66 K CB -0.761 31.624 32.500 -0.191 0.000 0.718 66 K HN 0.668 nan 8.250 nan 0.000 0.442 67 E N -0.477 119.687 120.200 -0.060 0.000 2.338 67 E HA -0.066 4.284 4.350 -0.000 0.000 0.197 67 E C 1.908 178.471 176.600 -0.061 0.000 1.007 67 E CA 0.910 57.286 56.400 -0.040 0.000 0.849 67 E CB -0.396 29.290 29.700 -0.023 0.000 0.774 67 E HN 0.673 nan 8.360 nan 0.000 0.506 68 C N -0.079 119.165 119.300 -0.093 0.000 2.514 68 C HA 0.161 4.621 4.460 -0.000 0.000 0.271 68 C C 1.560 176.481 174.990 -0.116 0.000 1.399 68 C CA 0.340 59.276 59.018 -0.135 0.000 1.765 68 C CB -0.929 26.704 27.740 -0.179 0.000 1.893 68 C HN 0.607 nan 8.230 nan 0.000 0.531 69 G N 0.663 109.411 108.800 -0.087 0.000 2.333 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.296 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.296 69 G C 0.749 175.617 174.900 -0.052 0.000 1.059 69 G CA 0.819 45.901 45.100 -0.031 0.000 1.050 69 G HN 0.710 nan 8.290 nan 0.000 0.508 70 M N -1.558 117.938 119.600 -0.173 0.000 2.446 70 M HA 0.407 4.887 4.480 -0.000 0.000 0.263 70 M C 2.396 178.733 176.300 0.062 0.000 1.066 70 M CA 2.851 58.049 55.300 -0.170 0.000 1.087 70 M CB -1.731 30.534 32.600 -0.558 0.000 1.406 70 M HN 1.747 nan 8.290 nan 0.000 0.459 71 E N 1.062 121.388 120.200 0.210 0.000 2.085 71 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 71 E C 1.995 178.657 176.600 0.104 0.000 0.994 71 E CA 2.386 58.919 56.400 0.223 0.000 0.801 71 E CB -1.138 28.686 29.700 0.206 0.000 0.743 71 E HN 1.017 nan 8.360 nan 0.000 0.453 72 K N -0.357 120.081 120.400 0.063 0.000 2.410 72 K HA 0.770 5.090 4.320 -0.000 0.000 0.200 72 K C 0.959 177.570 176.600 0.020 0.000 1.023 72 K CA 0.532 56.839 56.287 0.034 0.000 1.149 72 K CB -0.339 32.173 32.500 0.021 0.000 0.859 72 K HN 0.807 nan 8.250 nan 0.000 0.514 73 A N 0.305 123.138 122.820 0.021 0.000 2.331 73 A HA 0.521 4.841 4.320 -0.000 0.000 0.283 73 A C 1.184 178.774 177.584 0.009 0.000 1.142 73 A CA 0.334 52.376 52.037 0.010 0.000 0.812 73 A CB 0.051 19.052 19.000 0.002 0.000 1.074 73 A HN 0.558 nan 8.150 nan 0.000 0.497 74 D N 0.781 121.185 120.400 0.006 0.000 2.216 74 D HA 0.420 5.060 4.640 -0.000 0.000 0.208 74 D C 0.707 176.995 176.300 -0.020 0.000 0.960 74 D CA 1.759 55.758 54.000 -0.001 0.000 0.861 74 D CB -0.168 40.636 40.800 0.006 0.000 0.985 74 D HN 1.389 nan 8.370 nan 0.000 0.493 75 M N -0.337 119.254 119.600 -0.016 0.000 2.326 75 M HA 0.764 5.243 4.480 -0.000 0.000 0.292 75 M C -0.860 175.411 176.300 -0.047 0.000 1.081 75 M CA -0.777 54.474 55.300 -0.081 0.000 0.919 75 M CB 1.046 33.603 32.600 -0.071 0.000 1.634 75 M HN 1.006 nan 8.290 nan 0.000 0.451 76 V N 2.144 121.992 119.914 -0.110 0.000 2.409 76 V HA 0.908 5.028 4.120 -0.000 0.000 0.291 76 V C -1.242 174.819 176.094 -0.055 0.000 1.020 76 V CA -0.906 61.416 62.300 0.036 0.000 0.848 76 V CB 1.077 32.950 31.823 0.082 0.000 0.990 76 V HN 0.938 nan 8.190 nan 0.000 0.430 77 F N 4.704 124.785 119.950 0.218 0.000 2.361 77 F HA 0.642 5.169 4.527 -0.001 0.000 0.364 77 F C 0.751 176.821 175.800 0.450 0.000 1.120 77 F CA -0.741 57.425 58.000 0.277 0.000 1.102 77 F CB 1.815 40.845 39.000 0.051 0.000 1.183 77 F HN 0.653 nan 8.300 nan 0.000 0.476 78 A N 4.572 127.711 122.820 0.531 0.000 2.415 78 A HA 0.454 4.773 4.320 -0.000 0.000 0.309 78 A C -0.607 177.267 177.584 0.482 0.000 1.356 78 A CA 0.042 52.319 52.037 0.400 0.000 0.998 78 A CB -0.599 18.521 19.000 0.199 0.000 1.145 78 A HN 0.725 nan 8.150 nan 0.000 0.545 79 F N 1.700 121.807 119.950 0.261 0.000 2.810 79 F HA 0.146 4.674 4.527 0.001 0.000 0.353 79 F C 1.390 177.281 175.800 0.152 0.000 1.227 79 F CA 0.090 58.206 58.000 0.195 0.000 1.210 79 F CB 0.663 39.771 39.000 0.180 0.000 1.039 79 F HN 0.594 nan 8.300 nan 0.000 0.509 80 T N -2.404 112.281 114.554 0.219 0.000 2.788 80 T HA 0.113 4.463 4.350 -0.000 0.000 0.280 80 T C 1.285 176.027 174.700 0.069 0.000 0.984 80 T CA -0.345 61.843 62.100 0.147 0.000 0.972 80 T CB 0.830 69.784 68.868 0.143 0.000 1.039 80 T HN 0.261 nan 8.240 nan 0.000 0.530 81 N N -0.477 118.249 118.700 0.044 0.000 2.521 81 N HA 0.005 4.745 4.740 -0.000 0.000 0.188 81 N C -0.120 175.388 175.510 -0.004 0.000 1.146 81 N CA 0.132 53.182 53.050 -0.000 0.000 0.893 81 N CB -0.203 38.270 38.487 -0.023 0.000 0.975 81 N HN 0.706 nan 8.380 nan 0.000 0.451 82 D N 0.244 120.666 120.400 0.036 0.000 2.256 82 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 82 D C -0.213 176.153 176.300 0.110 0.000 1.062 82 D CA -0.408 53.625 54.000 0.055 0.000 0.832 82 D CB 1.496 42.330 40.800 0.057 0.000 1.135 82 D HN -0.155 nan 8.370 nan 0.000 0.484 83 D N 1.730 122.207 120.400 0.127 0.000 2.084 83 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 83 D C 1.820 178.327 176.300 0.344 0.000 0.990 83 D CA 1.165 55.299 54.000 0.224 0.000 0.826 83 D CB 0.063 40.980 40.800 0.196 0.000 0.971 83 D HN 0.325 nan 8.370 nan 0.000 0.453 84 S N 0.111 115.953 115.700 0.237 0.000 2.370 84 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 84 S C 2.118 176.897 174.600 0.299 0.000 1.033 84 S CA 1.487 59.839 58.200 0.254 0.000 1.011 84 S CB -0.494 62.791 63.200 0.142 0.000 0.852 84 S HN 0.310 nan 8.310 nan 0.000 0.457 85 T N 2.911 117.589 114.554 0.208 0.000 2.643 85 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 85 T C 1.761 176.608 174.700 0.245 0.000 1.045 85 T CA 1.431 63.645 62.100 0.190 0.000 1.155 85 T CB -0.605 68.335 68.868 0.120 0.000 0.863 85 T HN 0.289 nan 8.240 nan 0.000 0.420 86 N N 0.829 119.680 118.700 0.251 0.000 2.137 86 N HA -0.074 4.666 4.740 -0.000 0.000 0.190 86 N C 1.456 177.198 175.510 0.387 0.000 1.017 86 N CA 0.839 54.053 53.050 0.273 0.000 0.859 86 N CB -0.631 38.003 38.487 0.245 0.000 1.002 86 N HN 0.336 nan 8.380 nan 0.000 0.428 87 F N 0.652 120.792 119.950 0.318 0.000 2.075 87 F HA -0.140 4.387 4.527 0.001 0.000 0.297 87 F C 2.183 177.984 175.800 0.002 0.000 1.113 87 F CA 1.080 59.074 58.000 -0.011 0.000 1.218 87 F CB -0.816 38.026 39.000 -0.264 0.000 0.984 87 F HN 0.024 nan 8.300 nan 0.000 0.472 88 F N 0.469 120.360 119.950 -0.098 0.000 2.095 88 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 88 F C 2.407 178.091 175.800 -0.194 0.000 1.104 88 F CA 2.185 60.075 58.000 -0.183 0.000 1.232 88 F CB -0.804 38.183 39.000 -0.021 0.000 0.987 88 F HN -0.096 nan 8.300 nan 0.000 0.475 89 I N 0.445 120.982 120.570 -0.055 0.000 2.118 89 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 89 I C 3.114 179.027 176.117 -0.339 0.000 1.070 89 I CA 1.574 62.688 61.300 -0.311 0.000 1.327 89 I CB -2.108 35.625 38.000 -0.445 0.000 1.034 89 I HN 0.557 nan 8.210 nan 0.000 0.405 90 S N -0.285 115.285 115.700 -0.216 0.000 2.359 90 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 90 S C 2.035 176.482 174.600 -0.255 0.000 1.035 90 S CA 2.021 60.120 58.200 -0.168 0.000 1.018 90 S CB -0.454 62.737 63.200 -0.015 0.000 0.876 90 S HN 0.415 nan 8.310 nan 0.000 0.448 91 M N 1.735 121.084 119.600 -0.418 0.000 2.117 91 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 91 M C 1.881 178.083 176.300 -0.162 0.000 1.065 91 M CA 0.923 56.039 55.300 -0.307 0.000 1.114 91 M CB -1.518 30.741 32.600 -0.569 0.000 1.361 91 M HN 0.482 nan 8.290 nan 0.000 0.408 92 N N 0.392 118.910 118.700 -0.302 0.000 2.142 92 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 92 N C 1.764 177.362 175.510 0.148 0.000 1.023 92 N CA 1.525 54.533 53.050 -0.069 0.000 0.852 92 N CB -0.023 38.395 38.487 -0.116 0.000 0.998 92 N HN 0.318 nan 8.380 nan 0.000 0.424 93 A N 1.770 124.575 122.820 -0.025 0.000 1.865 93 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 93 A C 2.268 179.848 177.584 -0.007 0.000 1.191 93 A CA 1.678 53.715 52.037 0.000 0.000 0.623 93 A CB -0.553 18.397 19.000 -0.083 0.000 0.826 93 A HN 0.220 nan 8.150 nan 0.000 0.444 94 R N -1.885 118.524 120.500 -0.151 0.000 2.062 94 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 94 R C 1.567 177.632 176.300 -0.390 0.000 1.128 94 R CA 1.896 57.785 56.100 -0.353 0.000 0.960 94 R CB -0.504 29.429 30.300 -0.612 0.000 0.855 94 R HN 0.559 nan 8.270 nan 0.000 0.432 95 Y N -1.908 118.362 120.300 -0.049 0.000 2.458 95 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 95 Y C 1.550 177.413 175.900 -0.061 0.000 1.120 95 Y CA 0.186 58.249 58.100 -0.061 0.000 1.282 95 Y CB 0.372 38.773 38.460 -0.099 0.000 1.109 95 Y HN 0.072 nan 8.280 nan 0.000 0.526 96 M N -2.332 117.326 119.600 0.096 0.000 2.449 96 M HA 0.249 4.728 4.480 -0.000 0.000 0.262 96 M C -0.009 176.133 176.300 -0.262 0.000 1.152 96 M CA 1.045 56.318 55.300 -0.044 0.000 1.104 96 M CB 0.391 33.005 32.600 0.023 0.000 1.416 96 M HN 0.101 nan 8.290 nan 0.000 0.519 97 F N -0.297 119.666 119.950 0.022 0.000 2.798 97 F HA 0.360 4.887 4.527 -0.000 0.000 0.328 97 F C 1.181 176.973 175.800 -0.013 0.000 1.098 97 F CA 0.188 58.199 58.000 0.017 0.000 1.172 97 F CB -0.980 38.033 39.000 0.022 0.000 1.072 97 F HN 0.200 nan 8.300 nan 0.000 0.555 98 N N 0.949 119.704 118.700 0.091 0.000 2.689 98 N HA -0.167 4.573 4.740 -0.000 0.000 0.263 98 N C -0.104 175.415 175.510 0.014 0.000 0.987 98 N CA 0.741 53.797 53.050 0.010 0.000 0.782 98 N CB -2.364 36.122 38.487 -0.002 0.000 0.903 98 N HN 0.072 nan 8.380 nan 0.000 0.547 99 V N -0.186 119.736 119.914 0.012 0.000 2.508 99 V HA 0.528 4.648 4.120 -0.000 0.000 0.281 99 V C 1.891 177.954 176.094 -0.051 0.000 1.041 99 V CA 0.547 62.842 62.300 -0.007 0.000 1.016 99 V CB 0.443 32.260 31.823 -0.011 0.000 0.984 99 V HN 0.927 nan 8.190 nan 0.000 0.478 100 E N 4.294 124.469 120.200 -0.041 0.000 2.031 100 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 100 E C 0.929 177.490 176.600 -0.065 0.000 0.994 100 E CA 1.331 57.701 56.400 -0.050 0.000 0.800 100 E CB -0.152 29.528 29.700 -0.032 0.000 0.752 100 E HN 0.688 nan 8.360 nan 0.000 0.447 101 N N -0.568 118.088 118.700 -0.073 0.000 2.469 101 N HA 0.521 5.261 4.740 -0.000 0.000 0.253 101 N C -1.022 174.401 175.510 -0.145 0.000 0.970 101 N CA 0.441 53.429 53.050 -0.103 0.000 0.940 101 N CB 1.260 39.681 38.487 -0.109 0.000 1.128 101 N HN 0.463 nan 8.380 nan 0.000 0.503 102 V N 1.986 121.822 119.914 -0.131 0.000 2.407 102 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 102 V C 0.036 176.066 176.094 -0.107 0.000 1.018 102 V CA -0.755 61.467 62.300 -0.131 0.000 0.842 102 V CB 1.392 33.165 31.823 -0.084 0.000 0.996 102 V HN 0.312 nan 8.190 nan 0.000 0.426 103 I N 3.520 123.977 120.570 -0.188 0.000 2.378 103 I HA 0.874 5.044 4.170 -0.000 0.000 0.291 103 I C 0.539 176.771 176.117 0.192 0.000 0.992 103 I CA -0.952 60.321 61.300 -0.044 0.000 1.154 103 I CB 0.877 38.766 38.000 -0.184 0.000 1.315 103 I HN 1.189 nan 8.210 nan 0.000 0.448 104 A N 4.676 127.595 122.820 0.164 0.000 2.342 104 A HA 0.762 5.082 4.320 -0.000 0.000 0.323 104 A C 0.063 177.536 177.584 -0.184 0.000 1.125 104 A CA -0.842 51.245 52.037 0.084 0.000 0.785 104 A CB 0.856 19.939 19.000 0.138 0.000 1.221 104 A HN 0.932 nan 8.150 nan 0.000 0.463 105 R N 2.478 122.686 120.500 -0.486 0.000 2.242 105 R HA 0.466 4.806 4.340 -0.000 0.000 0.334 105 R C -1.569 174.485 176.300 -0.411 0.000 1.071 105 R CA 0.018 55.677 56.100 -0.734 0.000 0.922 105 R CB 0.225 29.698 30.300 -1.378 0.000 1.023 105 R HN 0.398 nan 8.270 nan 0.000 0.458 106 V N 6.715 126.405 119.914 -0.374 0.000 2.378 106 V HA 0.120 4.239 4.120 -0.000 0.000 0.288 106 V C 0.081 176.079 176.094 -0.161 0.000 1.016 106 V CA -0.707 61.389 62.300 -0.341 0.000 0.840 106 V CB 1.033 32.489 31.823 -0.613 0.000 0.994 106 V HN 0.818 nan 8.190 nan 0.000 0.431 107 Y N 2.949 123.157 120.300 -0.152 0.000 2.153 107 Y HA 0.064 4.613 4.550 -0.001 0.000 0.289 107 Y C 1.477 177.334 175.900 -0.073 0.000 1.119 107 Y CA 1.304 59.346 58.100 -0.096 0.000 1.116 107 Y CB 0.314 38.736 38.460 -0.062 0.000 1.004 107 Y HN 0.651 nan 8.280 nan 0.000 0.501 108 D N 1.165 121.606 120.400 0.069 0.000 2.346 108 D HA 0.045 4.685 4.640 -0.000 0.000 0.260 108 D C -1.996 174.261 176.300 -0.073 0.000 1.252 108 D CA -1.737 52.264 54.000 0.003 0.000 0.895 108 D CB 1.397 42.249 40.800 0.086 0.000 1.097 108 D HN 0.149 nan 8.370 nan 0.000 0.489 109 P HA -0.091 nan 4.420 nan 0.000 0.220 109 P C 1.006 178.275 177.300 -0.050 0.000 1.148 109 P CA 1.274 64.312 63.100 -0.102 0.000 0.803 109 P CB 0.205 31.839 31.700 -0.109 0.000 0.782 110 E N 0.884 121.067 120.200 -0.028 0.000 2.268 110 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 110 E C 1.756 178.364 176.600 0.013 0.000 0.995 110 E CA 1.158 57.554 56.400 -0.007 0.000 0.836 110 E CB -1.138 28.560 29.700 -0.004 0.000 0.763 110 E HN 0.400 nan 8.360 nan 0.000 0.491 111 K N -0.251 120.166 120.400 0.028 0.000 2.305 111 K HA 0.074 4.394 4.320 -0.000 0.000 0.199 111 K C 2.249 178.954 176.600 0.175 0.000 1.047 111 K CA 0.855 57.200 56.287 0.096 0.000 0.976 111 K CB -0.145 32.441 32.500 0.144 0.000 0.765 111 K HN 0.332 nan 8.250 nan 0.000 0.474 112 I N 2.382 122.979 120.570 0.044 0.000 2.143 112 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 112 I C 2.993 179.197 176.117 0.146 0.000 1.068 112 I CA 2.337 63.649 61.300 0.019 0.000 1.326 112 I CB -1.669 36.305 38.000 -0.043 0.000 1.028 112 I HN 0.502 nan 8.210 nan 0.000 0.412 113 K N -0.270 120.192 120.400 0.103 0.000 2.044 113 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 113 K C 2.350 179.029 176.600 0.131 0.000 1.049 113 K CA 2.001 58.345 56.287 0.095 0.000 0.927 113 K CB -1.645 30.886 32.500 0.051 0.000 0.713 113 K HN 0.454 nan 8.250 nan 0.000 0.443 114 I N -0.078 120.566 120.570 0.123 0.000 2.756 114 I HA 0.035 4.205 4.170 -0.000 0.000 0.262 114 I C 2.148 178.335 176.117 0.117 0.000 1.225 114 I CA 0.689 62.017 61.300 0.045 0.000 1.472 114 I CB -1.173 36.745 38.000 -0.136 0.000 1.094 114 I HN 0.508 nan 8.210 nan 0.000 0.454 115 F N 1.068 121.081 119.950 0.105 0.000 2.074 115 F HA -0.074 4.453 4.527 -0.001 0.000 0.293 115 F C 2.486 178.377 175.800 0.152 0.000 1.116 115 F CA 2.061 60.190 58.000 0.214 0.000 1.212 115 F CB -0.787 38.311 39.000 0.163 0.000 0.998 115 F HN 0.128 nan 8.300 nan 0.000 0.471 116 E N -0.169 120.211 120.200 0.300 0.000 2.204 116 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 116 E C 1.785 178.468 176.600 0.137 0.000 0.989 116 E CA 0.970 57.475 56.400 0.176 0.000 0.824 116 E CB -0.221 29.553 29.700 0.123 0.000 0.756 116 E HN 0.470 nan 8.360 nan 0.000 0.477 117 E N 0.298 120.581 120.200 0.138 0.000 2.478 117 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 117 E C 0.843 177.525 176.600 0.137 0.000 1.046 117 E CA 0.225 56.691 56.400 0.110 0.000 0.870 117 E CB 0.211 29.961 29.700 0.084 0.000 0.818 117 E HN 0.148 nan 8.360 nan 0.000 0.527 118 N N -0.469 118.339 118.700 0.179 0.000 2.187 118 N HA 0.056 4.796 4.740 -0.000 0.000 0.212 118 N C 0.199 175.795 175.510 0.143 0.000 1.152 118 N CA 0.592 53.781 53.050 0.231 0.000 0.872 118 N CB 1.606 40.268 38.487 0.291 0.000 1.025 118 N HN 0.135 nan 8.380 nan 0.000 0.514 119 G N 1.186 110.051 108.800 0.108 0.000 2.298 119 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 119 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 119 G C -0.267 174.655 174.900 0.036 0.000 1.075 119 G CA 0.024 45.153 45.100 0.050 0.000 0.960 119 G HN 0.135 nan 8.290 nan 0.000 0.502 120 I N 0.080 120.719 120.570 0.115 0.000 2.390 120 I HA 0.784 4.954 4.170 -0.000 0.000 0.283 120 I C 0.909 177.117 176.117 0.152 0.000 1.016 120 I CA -1.018 60.367 61.300 0.143 0.000 1.151 120 I CB 0.359 38.529 38.000 0.283 0.000 1.293 120 I HN 0.864 nan 8.210 nan 0.000 0.458 121 K N 2.307 122.752 120.400 0.075 0.000 2.485 121 K HA 0.462 4.782 4.320 -0.000 0.000 0.277 121 K C 0.436 177.073 176.600 0.062 0.000 0.990 121 K CA 0.278 56.600 56.287 0.058 0.000 0.994 121 K CB -0.157 32.360 32.500 0.028 0.000 0.906 121 K HN 1.046 nan 8.250 nan 0.000 0.488 122 T N -2.130 112.441 114.554 0.028 0.000 2.861 122 T HA 0.613 4.962 4.350 -0.000 0.000 0.287 122 T C -0.607 174.082 174.700 -0.019 0.000 1.003 122 T CA -0.661 61.410 62.100 -0.048 0.000 0.977 122 T CB 1.044 69.821 68.868 -0.151 0.000 0.996 122 T HN 0.458 nan 8.240 nan 0.000 0.448 123 I N 2.104 122.660 120.570 -0.023 0.000 2.359 123 I HA 0.476 4.646 4.170 -0.000 0.000 0.284 123 I C 0.440 176.499 176.117 -0.096 0.000 1.018 123 I CA -1.202 60.105 61.300 0.012 0.000 1.173 123 I CB 0.130 38.239 38.000 0.182 0.000 1.326 123 I HN 1.148 nan 8.210 nan 0.000 0.462 124 C N 9.646 128.892 119.300 -0.090 0.000 2.298 124 C HA 0.584 5.044 4.460 -0.000 0.000 0.323 124 C C -0.575 174.350 174.990 -0.108 0.000 1.284 124 C CA -1.733 57.204 59.018 -0.134 0.000 1.577 124 C CB 1.417 29.066 27.740 -0.151 0.000 2.249 124 C HN 0.732 nan 8.230 nan 0.000 0.497 125 P HA -0.083 nan 4.420 nan 0.000 0.216 125 P C 1.437 178.665 177.300 -0.121 0.000 1.153 125 P CA 2.453 65.502 63.100 -0.084 0.000 0.848 125 P CB 0.056 31.726 31.700 -0.050 0.000 0.787 126 A N 0.040 122.728 122.820 -0.220 0.000 1.908 126 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 126 A C 2.548 180.059 177.584 -0.122 0.000 1.181 126 A CA 1.901 53.817 52.037 -0.202 0.000 0.627 126 A CB -1.738 17.086 19.000 -0.294 0.000 0.818 126 A HN 0.122 nan 8.150 nan 0.000 0.445 127 V N -0.608 119.238 119.914 -0.113 0.000 2.515 127 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 127 V C 2.442 178.507 176.094 -0.047 0.000 1.058 127 V CA 1.976 64.233 62.300 -0.072 0.000 1.064 127 V CB -0.384 31.399 31.823 -0.067 0.000 0.675 127 V HN 0.551 nan 8.190 nan 0.000 0.461 128 L N -0.482 120.715 121.223 -0.044 0.000 2.156 128 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 128 L C 2.462 179.319 176.870 -0.020 0.000 1.095 128 L CA 2.241 57.068 54.840 -0.021 0.000 0.770 128 L CB -0.457 41.597 42.059 -0.008 0.000 0.914 128 L HN 0.552 nan 8.230 nan 0.000 0.439 129 M N -1.331 118.249 119.600 -0.033 0.000 2.156 129 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 129 M C 2.489 178.775 176.300 -0.023 0.000 1.067 129 M CA 2.211 57.496 55.300 -0.025 0.000 1.131 129 M CB -1.332 31.249 32.600 -0.032 0.000 1.368 129 M HN -0.021 nan 8.290 nan 0.000 0.416 130 I N 0.624 121.175 120.570 -0.031 0.000 2.399 130 I HA -0.253 3.917 4.170 -0.000 0.000 0.254 130 I C 2.189 178.297 176.117 -0.016 0.000 1.146 130 I CA 2.631 63.916 61.300 -0.025 0.000 1.412 130 I CB -1.673 36.310 38.000 -0.029 0.000 1.076 130 I HN 0.630 nan 8.210 nan 0.000 0.432 131 E N 0.736 120.927 120.200 -0.014 0.000 2.031 131 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 131 E C 2.683 179.280 176.600 -0.005 0.000 0.994 131 E CA 1.826 58.221 56.400 -0.008 0.000 0.800 131 E CB -0.268 29.429 29.700 -0.005 0.000 0.752 131 E HN 0.782 nan 8.360 nan 0.000 0.447 132 K N 0.911 121.308 120.400 -0.005 0.000 2.057 132 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 132 K C 2.223 178.821 176.600 -0.003 0.000 1.050 132 K CA 1.322 57.608 56.287 -0.002 0.000 0.935 132 K CB -1.602 30.898 32.500 -0.001 0.000 0.715 132 K HN 0.177 nan 8.250 nan 0.000 0.439 133 V N 0.870 120.781 119.914 -0.006 0.000 2.913 133 V HA -0.136 3.984 4.120 -0.000 0.000 0.260 133 V C 2.323 178.414 176.094 -0.005 0.000 1.098 133 V CA 2.607 64.903 62.300 -0.006 0.000 1.121 133 V CB -0.867 30.951 31.823 -0.009 0.000 0.714 133 V HN 0.421 nan 8.190 nan 0.000 0.487 134 K N -0.159 120.237 120.400 -0.005 0.000 2.103 134 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 134 K C 2.539 179.137 176.600 -0.003 0.000 1.052 134 K CA 2.044 58.328 56.287 -0.004 0.000 0.945 134 K CB -0.157 32.340 32.500 -0.005 0.000 0.722 134 K HN 0.958 nan 8.250 nan 0.000 0.443 135 E N -0.965 119.234 120.200 -0.002 0.000 2.077 135 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 135 E C 2.115 178.715 176.600 -0.000 0.000 0.989 135 E CA 1.903 58.302 56.400 -0.001 0.000 0.800 135 E CB -1.359 28.341 29.700 0.000 0.000 0.746 135 E HN 0.719 nan 8.360 nan 0.000 0.452 136 F N 1.396 121.346 119.950 -0.001 0.000 2.216 136 F HA 0.001 4.528 4.527 -0.000 0.000 0.300 136 F C 2.966 178.766 175.800 -0.000 0.000 1.085 136 F CA 2.613 60.612 58.000 -0.000 0.000 1.326 136 F CB -1.257 37.743 39.000 -0.000 0.000 1.027 136 F HN 0.453 nan 8.300 nan 0.000 0.497 137 I N -0.488 120.081 120.570 -0.001 0.000 2.439 137 I HA 0.266 4.436 4.170 -0.000 0.000 0.251 137 I C 1.621 177.738 176.117 -0.001 0.000 1.139 137 I CA -0.272 61.027 61.300 -0.001 0.000 1.438 137 I CB -2.549 35.450 38.000 -0.002 0.000 1.085 137 I HN 0.798 nan 8.210 nan 0.000 0.427 138 I N 0.000 120.570 120.570 -0.001 0.000 2.984 138 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 138 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 138 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494