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 2gya_1_I DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE VL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.169 176.117 0.087 0.000 1.063 2 I CA 0.000 61.341 61.300 0.068 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 Q N 4.768 124.604 119.800 0.060 0.000 2.873 3 Q HA 0.715 5.056 4.340 0.001 0.000 0.297 3 Q C -0.673 175.346 176.000 0.031 0.000 1.064 3 Q CA -1.024 54.817 55.803 0.062 0.000 0.816 3 Q CB 2.029 30.808 28.738 0.067 0.000 1.481 3 Q HN 0.557 nan 8.270 nan 0.000 0.488 4 E N -0.037 120.182 120.200 0.032 0.000 2.373 4 E HA -0.027 4.324 4.350 0.001 0.000 0.267 4 E C -0.351 176.259 176.600 0.017 0.000 1.032 4 E CA -0.068 56.343 56.400 0.019 0.000 0.889 4 E CB 0.897 30.610 29.700 0.022 0.000 0.984 4 E HN 0.775 nan 8.360 nan 0.000 0.425 5 Q N 0.115 119.921 119.800 0.010 0.000 2.466 5 Q HA -0.181 4.159 4.340 0.001 0.000 0.248 5 Q C -0.903 175.102 176.000 0.009 0.000 0.791 5 Q CA 0.974 56.782 55.803 0.009 0.000 1.225 5 Q CB -1.698 27.047 28.738 0.011 0.000 1.418 5 Q HN 0.880 nan 8.270 nan 0.000 0.662 6 T N -1.427 113.132 114.554 0.009 0.000 2.913 6 T HA 0.591 4.941 4.350 0.001 0.000 0.287 6 T C 0.219 174.922 174.700 0.004 0.000 1.008 6 T CA -0.857 61.249 62.100 0.009 0.000 1.067 6 T CB 1.685 70.560 68.868 0.012 0.000 0.996 6 T HN 0.285 nan 8.240 nan 0.000 0.513 7 M N 4.367 123.971 119.600 0.006 0.000 2.101 7 M HA 0.483 4.963 4.480 0.001 0.000 0.340 7 M C -1.297 175.005 176.300 0.005 0.000 1.057 7 M CA -1.366 53.937 55.300 0.005 0.000 0.984 7 M CB 0.108 32.712 32.600 0.007 0.000 1.560 7 M HN 0.872 nan 8.290 nan 0.000 0.435 8 L N 2.642 123.865 121.223 -0.000 0.000 2.333 8 L HA 0.740 5.080 4.340 0.001 0.000 0.263 8 L C -0.565 176.307 176.870 0.002 0.000 1.014 8 L CA -1.118 53.721 54.840 -0.001 0.000 0.820 8 L CB 1.741 43.792 42.059 -0.014 0.000 1.352 8 L HN 0.611 nan 8.230 nan 0.000 0.421 9 N N 0.061 118.767 118.700 0.010 0.000 2.493 9 N HA 0.487 5.228 4.740 0.001 0.000 0.275 9 N C -0.844 174.676 175.510 0.017 0.000 1.186 9 N CA -0.401 52.661 53.050 0.020 0.000 0.978 9 N CB 1.693 40.206 38.487 0.044 0.000 1.184 9 N HN 0.550 nan 8.380 nan 0.000 0.487 10 V N 0.876 120.803 119.914 0.022 0.000 2.743 10 V HA 0.576 4.696 4.120 0.001 0.000 0.301 10 V C 0.842 176.969 176.094 0.054 0.000 1.057 10 V CA -0.206 62.105 62.300 0.019 0.000 1.006 10 V CB 1.196 33.023 31.823 0.007 0.000 1.024 10 V HN 0.908 nan 8.190 nan 0.000 0.473 11 A N 1.705 124.554 122.820 0.049 0.000 2.469 11 A HA 0.363 4.684 4.320 0.001 0.000 0.245 11 A C 0.312 177.949 177.584 0.089 0.000 1.221 11 A CA 0.146 52.245 52.037 0.103 0.000 0.946 11 A CB -0.172 18.861 19.000 0.054 0.000 1.049 11 A HN 0.942 nan 8.150 nan 0.000 0.529 12 D N -0.530 119.892 120.400 0.037 0.000 2.340 12 D HA 0.287 4.927 4.640 0.001 0.000 0.240 12 D C -0.398 175.905 176.300 0.005 0.000 1.001 12 D CA -0.832 53.180 54.000 0.021 0.000 0.888 12 D CB 0.482 41.281 40.800 -0.002 0.000 1.310 12 D HN 0.078 nan 8.370 nan 0.000 0.474 13 N N 0.651 119.351 118.700 -0.001 0.000 3.245 13 N HA -0.015 4.725 4.740 0.001 0.000 0.296 13 N C -0.046 175.456 175.510 -0.014 0.000 1.254 13 N CA -0.363 52.679 53.050 -0.013 0.000 1.190 13 N CB 0.247 38.724 38.487 -0.017 0.000 1.460 13 N HN 0.438 nan 8.380 nan 0.000 0.538 14 S N -1.425 114.267 115.700 -0.014 0.000 2.535 14 S HA 0.323 4.793 4.470 0.001 0.000 0.214 14 S C 1.346 175.937 174.600 -0.015 0.000 0.980 14 S CA 0.300 58.492 58.200 -0.014 0.000 0.907 14 S CB 0.153 63.344 63.200 -0.015 0.000 0.790 14 S HN 0.603 nan 8.310 nan 0.000 0.510 15 G N 0.581 109.371 108.800 -0.016 0.000 2.211 15 G HA2 0.031 3.991 3.960 0.001 0.000 0.201 15 G HA3 0.031 3.991 3.960 0.001 0.000 0.201 15 G C 0.169 175.060 174.900 -0.015 0.000 0.997 15 G CA -0.244 44.847 45.100 -0.016 0.000 0.652 15 G HN 1.124 nan 8.290 nan 0.000 0.500 16 A N 0.063 122.874 122.820 -0.014 0.000 2.304 16 A HA 0.862 5.183 4.320 0.001 0.000 0.301 16 A C 1.201 178.778 177.584 -0.012 0.000 1.132 16 A CA 0.016 52.046 52.037 -0.012 0.000 0.819 16 A CB 0.779 19.773 19.000 -0.012 0.000 1.094 16 A HN 0.160 nan 8.150 nan 0.000 0.492 17 R N 0.414 120.908 120.500 -0.010 0.000 2.107 17 R HA 0.137 4.478 4.340 0.001 0.000 0.195 17 R C 0.585 176.884 176.300 -0.002 0.000 1.214 17 R CA 0.840 56.935 56.100 -0.009 0.000 1.129 17 R CB -0.300 29.994 30.300 -0.010 0.000 1.045 17 R HN 0.907 nan 8.270 nan 0.000 0.489 18 R N 0.478 120.976 120.500 -0.003 0.000 2.828 18 R HA 0.699 5.039 4.340 0.001 0.000 0.264 18 R C -0.772 175.526 176.300 -0.004 0.000 1.022 18 R CA -0.666 55.434 56.100 -0.000 0.000 1.021 18 R CB 1.695 31.995 30.300 0.001 0.000 1.163 18 R HN -0.191 nan 8.270 nan 0.000 0.494 19 V N 1.691 121.602 119.914 -0.004 0.000 2.925 19 V HA 0.425 4.545 4.120 0.001 0.000 0.311 19 V C -0.777 175.312 176.094 -0.007 0.000 1.104 19 V CA -0.942 61.353 62.300 -0.008 0.000 0.954 19 V CB 2.087 33.902 31.823 -0.013 0.000 1.022 19 V HN 0.842 nan 8.190 nan 0.000 0.427 20 M N 3.954 123.549 119.600 -0.007 0.000 2.078 20 M HA 0.475 4.956 4.480 0.001 0.000 0.320 20 M C -0.290 176.005 176.300 -0.008 0.000 0.969 20 M CA -0.243 55.054 55.300 -0.005 0.000 0.929 20 M CB 0.897 33.495 32.600 -0.003 0.000 1.504 20 M HN 0.898 nan 8.290 nan 0.000 0.419 21 C N 5.835 125.129 119.300 -0.010 0.000 2.665 21 C HA 0.133 4.594 4.460 0.001 0.000 0.416 21 C C 1.246 176.231 174.990 -0.007 0.000 1.305 21 C CA -0.187 58.823 59.018 -0.014 0.000 1.903 21 C CB -0.228 27.503 27.740 -0.016 0.000 2.704 21 C HN 0.966 nan 8.230 nan 0.000 0.629 22 I N 2.148 122.712 120.570 -0.009 0.000 3.746 22 I HA 0.311 4.482 4.170 0.001 0.000 0.262 22 I C 0.658 176.774 176.117 -0.001 0.000 1.153 22 I CA 0.733 62.031 61.300 -0.004 0.000 1.395 22 I CB -1.063 36.934 38.000 -0.004 0.000 1.589 22 I HN 0.650 nan 8.210 nan 0.000 0.441 23 K N -0.469 119.927 120.400 -0.007 0.000 2.548 23 K HA 0.589 4.909 4.320 0.001 0.000 0.282 23 K C -1.313 175.277 176.600 -0.017 0.000 1.006 23 K CA -0.452 55.833 56.287 -0.004 0.000 0.892 23 K CB 3.377 35.879 32.500 0.003 0.000 1.499 23 K HN -0.176 nan 8.250 nan 0.000 0.433 24 V N 1.904 121.809 119.914 -0.015 0.000 2.628 24 V HA 0.489 4.610 4.120 0.001 0.000 0.306 24 V C -1.358 174.730 176.094 -0.011 0.000 1.045 24 V CA -1.034 61.246 62.300 -0.034 0.000 0.905 24 V CB 1.626 33.409 31.823 -0.067 0.000 0.997 24 V HN 0.607 nan 8.190 nan 0.000 0.436 25 L N 6.729 127.943 121.223 -0.015 0.000 2.315 25 L HA 0.679 5.019 4.340 0.001 0.000 0.283 25 L C 0.917 177.793 176.870 0.011 0.000 1.089 25 L CA 1.507 56.347 54.840 0.001 0.000 0.833 25 L CB 0.394 42.453 42.059 0.001 0.000 1.170 25 L HN 1.147 nan 8.230 nan 0.000 0.442 26 G N 3.352 112.168 108.800 0.027 0.000 2.324 26 G HA2 -0.064 3.897 3.960 0.001 0.000 0.292 26 G HA3 -0.064 3.897 3.960 0.001 0.000 0.292 26 G C 0.256 175.201 174.900 0.075 0.000 1.079 26 G CA 0.072 45.199 45.100 0.044 0.000 1.026 26 G HN 1.280 nan 8.290 nan 0.000 0.506 27 G N -0.641 108.223 108.800 0.106 0.000 3.317 27 G HA2 0.533 4.493 3.960 0.001 0.000 0.308 27 G HA3 0.533 4.493 3.960 0.001 0.000 0.308 27 G C -0.049 175.048 174.900 0.328 0.000 1.535 27 G CA 0.322 45.550 45.100 0.212 0.000 0.788 27 G HN 0.793 nan 8.290 nan 0.000 0.478 28 S N 1.966 117.838 115.700 0.286 0.000 3.869 28 S HA 0.356 4.826 4.470 0.001 0.000 0.241 28 S C -0.232 174.328 174.600 -0.067 0.000 1.363 28 S CA -0.202 58.053 58.200 0.092 0.000 0.894 28 S CB -0.268 62.918 63.200 -0.024 0.000 1.519 28 S HN 0.686 nan 8.310 nan 0.000 0.470 29 H N 0.238 119.349 119.070 0.068 0.000 2.928 29 H HA 0.418 4.974 4.556 0.001 0.000 0.371 29 H C -0.218 175.151 175.328 0.068 0.000 1.186 29 H CA -1.040 55.051 56.048 0.072 0.000 1.134 29 H CB 0.768 30.602 29.762 0.119 0.000 1.824 29 H HN 0.231 nan 8.280 nan 0.000 0.554 30 R N 2.370 122.963 120.500 0.155 0.000 2.459 30 R HA 0.228 4.568 4.340 0.001 0.000 0.301 30 R C -0.435 175.935 176.300 0.117 0.000 1.286 30 R CA -0.176 55.984 56.100 0.099 0.000 1.046 30 R CB -0.417 29.916 30.300 0.055 0.000 1.071 30 R HN 0.574 nan 8.270 nan 0.000 0.512 31 R N 1.426 122.003 120.500 0.127 0.000 1.654 31 R HA -0.247 4.094 4.340 0.001 0.000 0.396 31 R C -1.239 175.195 176.300 0.224 0.000 1.258 31 R CA 0.502 56.680 56.100 0.130 0.000 1.036 31 R CB -1.074 29.279 30.300 0.088 0.000 3.126 31 R HN 0.628 nan 8.270 nan 0.000 0.490 32 Y N 0.622 120.932 120.300 0.017 0.000 2.598 32 Y HA 0.511 5.062 4.550 0.000 0.000 0.333 32 Y C -1.916 173.968 175.900 -0.027 0.000 1.196 32 Y CA -0.510 57.581 58.100 -0.013 0.000 1.145 32 Y CB 1.618 40.052 38.460 -0.043 0.000 1.349 32 Y HN 0.873 nan 8.280 nan 0.000 0.469 33 A N 3.021 125.436 122.820 -0.676 0.000 2.495 33 A HA 0.663 4.984 4.320 0.001 0.000 0.297 33 A C -0.902 176.318 177.584 -0.607 0.000 1.036 33 A CA -0.001 51.647 52.037 -0.649 0.000 0.982 33 A CB 0.092 18.942 19.000 -0.249 0.000 1.476 33 A HN 1.577 nan 8.150 nan 0.000 0.393 34 G N -0.089 108.282 108.800 -0.716 0.000 2.705 34 G HA2 0.593 4.553 3.960 0.001 0.000 0.299 34 G HA3 0.593 4.553 3.960 0.001 0.000 0.299 34 G C -0.318 174.493 174.900 -0.149 0.000 1.315 34 G CA -0.690 44.250 45.100 -0.266 0.000 1.045 34 G HN 1.169 nan 8.290 nan 0.000 0.517 35 V N 0.985 120.858 119.914 -0.069 0.000 2.458 35 V HA 0.412 4.533 4.120 0.001 0.000 0.287 35 V C 1.524 177.599 176.094 -0.030 0.000 1.009 35 V CA 1.810 64.073 62.300 -0.063 0.000 1.091 35 V CB 0.012 31.799 31.823 -0.060 0.000 0.960 35 V HN 1.777 nan 8.190 nan 0.000 0.476 36 G N 3.830 112.622 108.800 -0.014 0.000 2.253 36 G HA2 -0.162 3.799 3.960 0.001 0.000 0.209 36 G HA3 -0.162 3.799 3.960 0.001 0.000 0.209 36 G C -0.089 174.839 174.900 0.046 0.000 0.997 36 G CA -0.160 44.975 45.100 0.057 0.000 0.640 36 G HN 0.619 nan 8.290 nan 0.000 0.496 37 D N 2.376 122.752 120.400 -0.039 0.000 2.308 37 D HA 0.432 5.072 4.640 0.001 0.000 0.251 37 D C 1.111 177.380 176.300 -0.051 0.000 1.127 37 D CA -0.095 53.866 54.000 -0.064 0.000 0.876 37 D CB 1.403 42.100 40.800 -0.172 0.000 1.176 37 D HN 0.509 nan 8.370 nan 0.000 0.446 38 I N 1.288 121.846 120.570 -0.020 0.000 2.371 38 I HA 0.336 4.506 4.170 0.001 0.000 0.290 38 I C -0.218 175.875 176.117 -0.040 0.000 1.028 38 I CA -0.549 60.737 61.300 -0.023 0.000 1.345 38 I CB 0.581 38.585 38.000 0.007 0.000 1.407 38 I HN 0.125 nan 8.210 nan 0.000 0.501 39 I N 2.765 123.306 120.570 -0.048 0.000 2.689 39 I HA 0.556 4.727 4.170 0.001 0.000 0.299 39 I C -0.546 175.550 176.117 -0.034 0.000 1.059 39 I CA -1.153 60.119 61.300 -0.046 0.000 1.055 39 I CB 1.866 39.829 38.000 -0.062 0.000 1.243 39 I HN 0.718 nan 8.210 nan 0.000 0.425 40 K N 5.863 126.248 120.400 -0.025 0.000 2.322 40 K HA 0.640 4.960 4.320 0.001 0.000 0.283 40 K C -0.539 176.050 176.600 -0.019 0.000 1.042 40 K CA -0.366 55.910 56.287 -0.019 0.000 0.958 40 K CB 0.817 33.310 32.500 -0.012 0.000 0.984 40 K HN 0.767 nan 8.250 nan 0.000 0.473 41 I N -0.826 119.733 120.570 -0.018 0.000 3.343 41 I HA 0.504 4.674 4.170 0.001 0.000 0.315 41 I C -0.832 175.277 176.117 -0.013 0.000 1.153 41 I CA -0.881 60.409 61.300 -0.017 0.000 0.952 41 I CB 2.421 40.408 38.000 -0.021 0.000 1.287 41 I HN 0.487 nan 8.210 nan 0.000 0.472 42 T N 3.478 118.026 114.554 -0.011 0.000 3.160 42 T HA 0.413 4.763 4.350 0.001 0.000 0.344 42 T C -0.312 174.383 174.700 -0.008 0.000 0.981 42 T CA -0.612 61.483 62.100 -0.009 0.000 1.170 42 T CB -0.219 68.646 68.868 -0.006 0.000 1.016 42 T HN 0.651 nan 8.240 nan 0.000 0.492 43 I N 1.501 122.065 120.570 -0.010 0.000 2.993 43 I HA 0.227 4.397 4.170 0.001 0.000 0.301 43 I C 1.014 177.127 176.117 -0.007 0.000 1.229 43 I CA -0.121 61.174 61.300 -0.009 0.000 1.435 43 I CB 0.640 38.634 38.000 -0.010 0.000 1.328 43 I HN 0.394 nan 8.210 nan 0.000 0.584 44 K N 3.582 123.979 120.400 -0.005 0.000 2.274 44 K HA 0.172 4.493 4.320 0.001 0.000 0.219 44 K C 0.364 176.961 176.600 -0.004 0.000 1.058 44 K CA 0.545 56.829 56.287 -0.004 0.000 0.920 44 K CB 0.032 32.531 32.500 -0.002 0.000 1.124 44 K HN 0.793 nan 8.250 nan 0.000 0.464 45 E N 0.110 120.307 120.200 -0.005 0.000 2.227 45 E HA 0.507 4.857 4.350 0.001 0.000 0.282 45 E C -1.159 175.437 176.600 -0.008 0.000 1.015 45 E CA -0.182 56.214 56.400 -0.006 0.000 0.823 45 E CB 1.129 30.826 29.700 -0.005 0.000 1.081 45 E HN 0.401 nan 8.360 nan 0.000 0.396 46 A N 4.122 126.937 122.820 -0.008 0.000 2.696 46 A HA 0.243 4.563 4.320 0.001 0.000 0.296 46 A C -1.542 176.036 177.584 -0.010 0.000 1.043 46 A CA -0.807 51.224 52.037 -0.010 0.000 0.574 46 A CB 0.167 19.161 19.000 -0.010 0.000 1.509 46 A HN 0.658 nan 8.150 nan 0.000 0.670 47 I N 1.414 121.977 120.570 -0.011 0.000 2.291 47 I HA 0.410 4.580 4.170 0.001 0.000 0.292 47 I C -1.935 174.176 176.117 -0.009 0.000 1.064 47 I CA -2.334 58.960 61.300 -0.010 0.000 1.269 47 I CB 1.768 39.761 38.000 -0.011 0.000 1.418 47 I HN 0.308 nan 8.210 nan 0.000 0.485 48 P HA 0.017 nan 4.420 nan 0.000 0.242 48 P C -0.340 176.956 177.300 -0.006 0.000 1.198 48 P CA 1.002 64.099 63.100 -0.007 0.000 0.756 48 P CB 0.046 31.742 31.700 -0.006 0.000 0.911 49 R N -2.688 117.808 120.500 -0.007 0.000 3.018 49 R HA 0.591 4.931 4.340 0.001 0.000 0.243 49 R C 1.083 177.379 176.300 -0.007 0.000 1.315 49 R CA -0.291 55.805 56.100 -0.006 0.000 1.039 49 R CB 0.658 30.954 30.300 -0.006 0.000 1.315 49 R HN -0.024 nan 8.270 nan 0.000 0.492 50 G N 1.010 109.806 108.800 -0.006 0.000 4.886 50 G HA2 -0.358 3.602 3.960 0.001 0.000 0.305 50 G HA3 -0.358 3.602 3.960 0.001 0.000 0.305 50 G C -0.785 174.111 174.900 -0.006 0.000 1.483 50 G CA 0.768 45.864 45.100 -0.007 0.000 1.029 50 G HN 0.537 nan 8.290 nan 0.000 0.746 51 K N 0.117 120.513 120.400 -0.007 0.000 2.483 51 K HA 0.708 5.029 4.320 0.001 0.000 0.256 51 K C 0.054 176.650 176.600 -0.007 0.000 0.961 51 K CA -0.303 55.979 56.287 -0.007 0.000 0.873 51 K CB 2.042 34.537 32.500 -0.008 0.000 1.107 51 K HN 1.395 nan 8.250 nan 0.000 0.432 52 V N 4.379 124.290 119.914 -0.006 0.000 2.906 52 V HA -0.188 3.933 4.120 0.001 0.000 0.265 52 V C 0.688 176.778 176.094 -0.007 0.000 0.954 52 V CA 1.053 63.349 62.300 -0.006 0.000 1.161 52 V CB -0.650 31.169 31.823 -0.005 0.000 0.849 52 V HN 0.920 nan 8.190 nan 0.000 0.460 53 K N 5.056 125.451 120.400 -0.008 0.000 2.054 53 K HA 0.118 4.438 4.320 0.001 0.000 0.207 53 K C 1.114 177.709 176.600 -0.008 0.000 1.031 53 K CA 0.938 57.220 56.287 -0.009 0.000 0.952 53 K CB -0.134 32.360 32.500 -0.009 0.000 0.775 53 K HN 0.698 nan 8.250 nan 0.000 0.447 54 K N -0.013 120.383 120.400 -0.007 0.000 2.402 54 K HA 0.014 4.335 4.320 0.001 0.000 0.279 54 K C 0.098 176.695 176.600 -0.006 0.000 1.082 54 K CA 1.014 57.297 56.287 -0.006 0.000 1.080 54 K CB -0.367 32.129 32.500 -0.006 0.000 0.899 54 K HN 0.548 nan 8.250 nan 0.000 0.469 55 G N 3.704 112.501 108.800 -0.006 0.000 2.481 55 G HA2 -0.205 3.755 3.960 0.001 0.000 0.200 55 G HA3 -0.205 3.755 3.960 0.001 0.000 0.200 55 G C -0.421 174.476 174.900 -0.005 0.000 1.012 55 G CA -0.172 44.925 45.100 -0.005 0.000 0.676 55 G HN 0.672 nan 8.290 nan 0.000 0.488 56 D N 0.706 121.102 120.400 -0.006 0.000 2.362 56 D HA 0.467 5.107 4.640 0.001 0.000 0.242 56 D C 0.717 177.012 176.300 -0.008 0.000 1.132 56 D CA 0.682 54.678 54.000 -0.007 0.000 0.907 56 D CB 1.914 42.710 40.800 -0.008 0.000 1.195 56 D HN 0.895 nan 8.370 nan 0.000 0.429 57 V N 0.049 119.959 119.914 -0.008 0.000 2.398 57 V HA 0.709 4.829 4.120 0.001 0.000 0.286 57 V C -0.625 175.463 176.094 -0.010 0.000 1.026 57 V CA -0.626 61.669 62.300 -0.009 0.000 0.868 57 V CB 0.607 32.426 31.823 -0.007 0.000 0.982 57 V HN 0.307 nan 8.190 nan 0.000 0.443 58 L N 3.899 125.114 121.223 -0.013 0.000 2.161 58 L HA 0.766 5.106 4.340 0.001 0.000 0.248 58 L C 0.016 176.874 176.870 -0.019 0.000 1.088 58 L CA -0.815 54.016 54.840 -0.016 0.000 0.987 58 L CB 1.296 43.344 42.059 -0.018 0.000 1.563 58 L HN 0.495 nan 8.230 nan 0.000 0.472 59 K N 0.142 120.527 120.400 -0.024 0.000 2.221 59 K HA 0.945 5.266 4.320 0.001 0.000 0.243 59 K C -1.066 175.510 176.600 -0.040 0.000 0.968 59 K CA -0.629 55.641 56.287 -0.028 0.000 0.846 59 K CB 2.069 34.554 32.500 -0.025 0.000 1.141 59 K HN 0.723 nan 8.250 nan 0.000 0.434 60 A N 0.355 123.146 122.820 -0.047 0.000 2.599 60 A HA 0.658 4.979 4.320 0.001 0.000 0.290 60 A C -1.574 175.966 177.584 -0.073 0.000 1.101 60 A CA -0.646 51.354 52.037 -0.062 0.000 0.674 60 A CB 1.443 20.411 19.000 -0.054 0.000 1.277 60 A HN 0.245 nan 8.150 nan 0.000 0.419 61 V N 0.929 120.787 119.914 -0.094 0.000 2.483 61 V HA 0.416 4.536 4.120 0.001 0.000 0.297 61 V C -0.190 175.849 176.094 -0.092 0.000 1.027 61 V CA -0.663 61.578 62.300 -0.099 0.000 0.855 61 V CB 1.461 33.183 31.823 -0.168 0.000 0.995 61 V HN 0.723 nan 8.190 nan 0.000 0.424 62 V N 6.027 125.892 119.914 -0.083 0.000 2.572 62 V HA 0.106 4.227 4.120 0.001 0.000 0.291 62 V C 1.102 177.135 176.094 -0.101 0.000 1.039 62 V CA 0.763 63.007 62.300 -0.095 0.000 1.055 62 V CB 1.197 32.958 31.823 -0.104 0.000 0.969 62 V HN 0.858 nan 8.190 nan 0.000 0.482 63 V N 2.309 122.144 119.914 -0.131 0.000 3.013 63 V HA 0.424 4.544 4.120 0.001 0.000 0.238 63 V C 0.735 176.659 176.094 -0.283 0.000 1.161 63 V CA 0.096 62.300 62.300 -0.160 0.000 1.170 63 V CB -0.012 31.725 31.823 -0.143 0.000 0.917 63 V HN 0.726 nan 8.190 nan 0.000 0.478 64 R N 1.151 121.448 120.500 -0.339 0.000 2.686 64 R HA 0.741 5.081 4.340 0.001 0.000 0.286 64 R C -0.802 175.276 176.300 -0.369 0.000 0.969 64 R CA 0.330 56.064 56.100 -0.610 0.000 0.898 64 R CB 2.232 32.101 30.300 -0.718 0.000 1.183 64 R HN 0.607 nan 8.270 nan 0.000 0.456 65 T N -2.177 112.167 114.554 -0.351 0.000 2.841 65 T HA 0.341 4.691 4.350 0.001 0.000 0.296 65 T C 0.491 175.219 174.700 0.047 0.000 1.166 65 T CA -1.077 60.965 62.100 -0.095 0.000 1.007 65 T CB 2.225 71.068 68.868 -0.041 0.000 1.253 65 T HN 0.420 nan 8.240 nan 0.000 0.511 66 K N -0.019 120.426 120.400 0.076 0.000 2.044 66 K HA 0.100 4.421 4.320 0.001 0.000 0.204 66 K C 0.545 177.215 176.600 0.118 0.000 1.049 66 K CA 0.463 56.818 56.287 0.113 0.000 0.945 66 K CB -0.041 32.505 32.500 0.076 0.000 0.724 66 K HN 0.342 nan 8.250 nan 0.000 0.440 67 K N 1.591 122.046 120.400 0.091 0.000 2.561 67 K HA -0.026 4.295 4.320 0.001 0.000 0.280 67 K C 0.390 177.052 176.600 0.104 0.000 0.975 67 K CA 0.367 56.703 56.287 0.083 0.000 1.024 67 K CB 0.194 32.740 32.500 0.077 0.000 0.883 67 K HN 0.208 nan 8.250 nan 0.000 0.496 68 G N 0.912 109.760 108.800 0.079 0.000 2.338 68 G HA2 0.369 4.329 3.960 0.001 0.000 0.298 68 G HA3 0.369 4.329 3.960 0.001 0.000 0.298 68 G C -0.818 174.124 174.900 0.069 0.000 1.140 68 G CA -0.539 44.608 45.100 0.080 0.000 0.860 68 G HN 0.361 nan 8.290 nan 0.000 0.470 69 V N 3.748 123.713 119.914 0.084 0.000 2.435 69 V HA 0.636 4.757 4.120 0.001 0.000 0.290 69 V C 0.346 176.470 176.094 0.050 0.000 1.030 69 V CA -1.216 61.124 62.300 0.067 0.000 0.881 69 V CB 1.380 33.252 31.823 0.082 0.000 0.983 69 V HN 0.815 nan 8.190 nan 0.000 0.445 70 R N 5.892 126.412 120.500 0.034 0.000 2.410 70 R HA 0.552 4.892 4.340 0.001 0.000 0.288 70 R C -0.237 176.077 176.300 0.023 0.000 1.051 70 R CA -0.531 55.583 56.100 0.023 0.000 1.021 70 R CB 0.871 31.180 30.300 0.015 0.000 1.032 70 R HN 0.804 nan 8.270 nan 0.000 0.481 71 R N 3.524 124.035 120.500 0.018 0.000 2.758 71 R HA 0.263 4.603 4.340 0.001 0.000 0.265 71 R C -1.782 174.525 176.300 0.011 0.000 1.016 71 R CA -2.079 54.031 56.100 0.017 0.000 1.040 71 R CB 0.989 31.299 30.300 0.016 0.000 1.152 71 R HN 0.496 nan 8.270 nan 0.000 0.503 72 P HA -0.247 nan 4.420 nan 0.000 0.217 72 P C 0.490 177.792 177.300 0.004 0.000 1.148 72 P CA 1.479 64.583 63.100 0.006 0.000 0.834 72 P CB 0.105 31.809 31.700 0.006 0.000 0.783 73 D N -2.092 118.310 120.400 0.004 0.000 2.234 73 D HA -0.042 4.598 4.640 0.001 0.000 0.205 73 D C 1.509 177.810 176.300 0.001 0.000 0.962 73 D CA 1.473 55.474 54.000 0.002 0.000 0.855 73 D CB -0.615 40.185 40.800 0.000 0.000 0.951 73 D HN 0.279 nan 8.370 nan 0.000 0.500 74 G N 0.424 109.226 108.800 0.002 0.000 2.192 74 G HA2 -0.211 3.749 3.960 0.001 0.000 0.193 74 G HA3 -0.211 3.749 3.960 0.001 0.000 0.193 74 G C 0.213 175.113 174.900 0.000 0.000 0.999 74 G CA 0.245 45.345 45.100 0.002 0.000 0.659 74 G HN 0.737 nan 8.290 nan 0.000 0.503 75 S N -0.352 115.348 115.700 -0.000 0.000 2.525 75 S HA 0.751 5.222 4.470 0.001 0.000 0.278 75 S C 0.105 174.705 174.600 -0.001 0.000 1.234 75 S CA -0.128 58.070 58.200 -0.004 0.000 1.058 75 S CB 2.609 65.804 63.200 -0.009 0.000 0.983 75 S HN 1.472 nan 8.310 nan 0.000 0.495 76 V N 4.738 124.650 119.914 -0.003 0.000 2.612 76 V HA 0.667 4.788 4.120 0.001 0.000 0.301 76 V C -0.482 175.606 176.094 -0.010 0.000 1.046 76 V CA -1.144 61.158 62.300 0.004 0.000 0.946 76 V CB 1.363 33.191 31.823 0.007 0.000 1.003 76 V HN 1.002 nan 8.190 nan 0.000 0.459 77 I N 6.363 126.934 120.570 0.001 0.000 2.509 77 I HA 0.669 4.840 4.170 0.001 0.000 0.293 77 I C -0.564 175.546 176.117 -0.013 0.000 1.020 77 I CA -0.758 60.513 61.300 -0.049 0.000 1.088 77 I CB 1.443 39.408 38.000 -0.059 0.000 1.267 77 I HN 0.704 nan 8.210 nan 0.000 0.430 78 R N 5.749 126.182 120.500 -0.112 0.000 2.673 78 R HA 0.575 4.916 4.340 0.001 0.000 0.281 78 R C -1.691 174.522 176.300 -0.145 0.000 0.991 78 R CA -0.529 55.572 56.100 0.002 0.000 0.896 78 R CB 2.183 32.494 30.300 0.018 0.000 1.201 78 R HN 0.372 nan 8.270 nan 0.000 0.457 79 F N 0.112 120.062 119.950 -0.000 0.000 2.557 79 F HA 0.302 4.829 4.527 0.001 0.000 0.336 79 F C 1.458 177.260 175.800 0.003 0.000 1.058 79 F CA -0.761 57.237 58.000 -0.003 0.000 0.988 79 F CB 0.817 39.812 39.000 -0.008 0.000 1.275 79 F HN 0.448 nan 8.300 nan 0.000 0.488 80 D N 0.462 120.982 120.400 0.199 0.000 2.087 80 D HA 0.031 4.672 4.640 0.001 0.000 0.203 80 D C 1.151 177.517 176.300 0.110 0.000 0.976 80 D CA 1.386 55.456 54.000 0.116 0.000 0.865 80 D CB -0.551 40.305 40.800 0.094 0.000 1.005 80 D HN 0.616 nan 8.370 nan 0.000 0.449 81 G N -0.241 108.622 108.800 0.104 0.000 2.940 81 G HA2 0.343 4.304 3.960 0.001 0.000 0.164 81 G HA3 0.343 4.304 3.960 0.001 0.000 0.164 81 G C -0.208 174.720 174.900 0.046 0.000 1.326 81 G CA -0.334 44.807 45.100 0.068 0.000 1.020 81 G HN 0.090 nan 8.290 nan 0.000 0.586 82 N N -0.416 118.293 118.700 0.016 0.000 2.265 82 N HA 0.666 5.407 4.740 0.001 0.000 0.300 82 N C -0.809 174.683 175.510 -0.030 0.000 1.148 82 N CA -0.211 52.824 53.050 -0.025 0.000 0.772 82 N CB 2.303 40.779 38.487 -0.019 0.000 1.434 82 N HN 0.753 nan 8.380 nan 0.000 0.481 83 A N -0.073 122.707 122.820 -0.067 0.000 2.594 83 A HA 0.847 5.168 4.320 0.001 0.000 0.291 83 A C -0.745 176.798 177.584 -0.069 0.000 1.105 83 A CA -0.617 51.390 52.037 -0.050 0.000 0.694 83 A CB 0.837 19.810 19.000 -0.044 0.000 1.291 83 A HN 0.921 nan 8.150 nan 0.000 0.410 84 C N -1.043 118.228 119.300 -0.049 0.000 3.318 84 C HA 0.890 5.351 4.460 0.001 0.000 0.322 84 C C -1.141 173.819 174.990 -0.050 0.000 1.398 84 C CA -0.754 58.228 59.018 -0.060 0.000 1.339 84 C CB 0.801 28.507 27.740 -0.057 0.000 1.668 84 C HN 0.943 nan 8.230 nan 0.000 0.462 85 V N 1.952 121.826 119.914 -0.066 0.000 2.540 85 V HA 0.476 4.597 4.120 0.001 0.000 0.302 85 V C -0.077 175.975 176.094 -0.070 0.000 1.035 85 V CA -0.391 61.870 62.300 -0.065 0.000 0.873 85 V CB 1.586 33.358 31.823 -0.086 0.000 0.992 85 V HN 0.860 nan 8.190 nan 0.000 0.428 86 L N 5.641 126.832 121.223 -0.053 0.000 2.380 86 L HA 0.485 4.826 4.340 0.001 0.000 0.273 86 L C -0.397 176.437 176.870 -0.061 0.000 1.138 86 L CA -0.227 54.583 54.840 -0.050 0.000 0.832 86 L CB 0.806 42.844 42.059 -0.035 0.000 1.124 86 L HN 0.586 nan 8.230 nan 0.000 0.454 87 L N 0.773 121.960 121.223 -0.060 0.000 2.388 87 L HA 0.641 4.981 4.340 0.001 0.000 0.264 87 L C -0.530 176.314 176.870 -0.042 0.000 0.998 87 L CA -0.739 54.062 54.840 -0.064 0.000 0.817 87 L CB 1.594 43.601 42.059 -0.086 0.000 1.338 87 L HN 0.585 nan 8.230 nan 0.000 0.414 88 N N 0.290 118.968 118.700 -0.036 0.000 2.566 88 N HA 0.390 5.130 4.740 0.001 0.000 0.299 88 N C 0.281 175.780 175.510 -0.018 0.000 1.277 88 N CA -0.627 52.409 53.050 -0.024 0.000 0.965 88 N CB -0.015 38.460 38.487 -0.020 0.000 1.142 88 N HN 0.593 nan 8.380 nan 0.000 0.596 89 N N -0.618 118.075 118.700 -0.012 0.000 2.166 89 N HA -0.119 4.621 4.740 0.001 0.000 0.186 89 N C -0.502 175.006 175.510 -0.004 0.000 1.019 89 N CA 0.935 53.981 53.050 -0.007 0.000 0.856 89 N CB -0.894 37.591 38.487 -0.004 0.000 0.993 89 N HN 0.554 nan 8.380 nan 0.000 0.426 90 N N 1.833 120.530 118.700 -0.005 0.000 2.383 90 N HA -0.012 4.729 4.740 0.001 0.000 0.295 90 N C -0.637 174.873 175.510 0.001 0.000 1.281 90 N CA 0.252 53.301 53.050 -0.002 0.000 1.048 90 N CB -0.178 38.306 38.487 -0.004 0.000 1.455 90 N HN -0.041 nan 8.380 nan 0.000 0.488 91 S N 2.797 118.502 115.700 0.010 0.000 4.588 91 S HA -0.231 4.239 4.470 0.001 0.000 0.498 91 S C 0.165 174.780 174.600 0.026 0.000 0.720 91 S CA 0.509 58.722 58.200 0.023 0.000 1.257 91 S CB -0.767 62.452 63.200 0.032 0.000 1.968 91 S HN 0.670 nan 8.310 nan 0.000 0.362 92 E N 0.043 120.252 120.200 0.015 0.000 2.222 92 E HA -0.299 4.052 4.350 0.001 0.000 0.189 92 E C -0.122 176.435 176.600 -0.071 0.000 1.415 92 E CA 0.531 56.913 56.400 -0.029 0.000 0.689 92 E CB -0.929 28.820 29.700 0.081 0.000 1.107 92 E HN 0.748 nan 8.360 nan 0.000 0.350 93 Q N 0.750 120.510 119.800 -0.067 0.000 2.290 93 Q HA 0.345 4.686 4.340 0.001 0.000 0.269 93 Q C -2.745 173.213 176.000 -0.069 0.000 1.016 93 Q CA -2.572 53.194 55.803 -0.062 0.000 0.754 93 Q CB 1.906 30.625 28.738 -0.030 0.000 1.247 93 Q HN -0.115 nan 8.270 nan 0.000 0.451 94 P HA -0.001 nan 4.420 nan 0.000 0.266 94 P C 0.018 177.291 177.300 -0.045 0.000 1.195 94 P CA 0.304 63.362 63.100 -0.070 0.000 0.768 94 P CB 0.644 32.302 31.700 -0.070 0.000 0.838 95 I N 1.288 121.835 120.570 -0.039 0.000 3.226 95 I HA 0.123 4.293 4.170 0.001 0.000 0.277 95 I C 0.959 177.062 176.117 -0.022 0.000 1.243 95 I CA 0.583 61.867 61.300 -0.027 0.000 1.459 95 I CB -0.135 37.850 38.000 -0.025 0.000 1.093 95 I HN 0.361 nan 8.210 nan 0.000 0.453 96 G N -0.540 108.246 108.800 -0.023 0.000 2.557 96 G HA2 0.276 4.236 3.960 0.001 0.000 0.292 96 G HA3 0.276 4.236 3.960 0.001 0.000 0.292 96 G C 0.435 175.327 174.900 -0.013 0.000 1.237 96 G CA 0.038 45.128 45.100 -0.016 0.000 0.978 96 G HN 0.114 nan 8.290 nan 0.000 0.498 97 T N -0.877 113.672 114.554 -0.007 0.000 2.904 97 T HA 0.127 4.477 4.350 0.001 0.000 0.243 97 T C 1.220 175.921 174.700 0.001 0.000 1.024 97 T CA 0.512 62.609 62.100 -0.004 0.000 1.158 97 T CB 0.003 68.869 68.868 -0.003 0.000 0.867 97 T HN 0.392 nan 8.240 nan 0.000 0.429 98 R N 0.485 120.990 120.500 0.009 0.000 2.787 98 R HA 0.579 4.919 4.340 0.001 0.000 0.271 98 R C -1.361 174.961 176.300 0.037 0.000 0.993 98 R CA -0.676 55.437 56.100 0.023 0.000 0.993 98 R CB 1.040 31.358 30.300 0.030 0.000 1.155 98 R HN 0.153 nan 8.270 nan 0.000 0.486 99 I N 2.832 123.433 120.570 0.053 0.000 2.693 99 I HA 0.434 4.605 4.170 0.001 0.000 0.303 99 I C -1.571 174.638 176.117 0.153 0.000 1.025 99 I CA -0.818 60.525 61.300 0.071 0.000 1.086 99 I CB 1.816 39.828 38.000 0.020 0.000 1.268 99 I HN 0.631 nan 8.210 nan 0.000 0.440 100 F N 5.381 125.322 119.950 -0.014 0.000 2.507 100 F HA 0.751 5.278 4.527 0.000 0.000 0.325 100 F C 0.067 175.867 175.800 0.000 0.000 1.116 100 F CA 0.128 58.126 58.000 -0.004 0.000 0.930 100 F CB 1.405 40.403 39.000 -0.004 0.000 1.146 100 F HN 0.713 nan 8.300 nan 0.000 0.447 101 G N 5.550 113.902 108.800 -0.747 0.000 2.587 101 G HA2 0.050 4.011 3.960 0.001 0.000 0.686 101 G HA3 0.050 4.011 3.960 0.001 0.000 0.686 101 G C -3.305 171.449 174.900 -0.243 0.000 1.236 101 G CA -0.882 43.857 45.100 -0.602 0.000 0.820 101 G HN 0.584 nan 8.290 nan 0.000 0.645 102 P HA 0.635 nan 4.420 nan 0.000 0.276 102 P C 0.159 177.448 177.300 -0.019 0.000 1.261 102 P CA 0.086 63.166 63.100 -0.034 0.000 0.800 102 P CB 1.552 33.275 31.700 0.038 0.000 1.066 103 V N -3.578 116.341 119.914 0.009 0.000 3.160 103 V HA 0.695 4.815 4.120 0.001 0.000 0.310 103 V C 0.186 176.305 176.094 0.041 0.000 1.181 103 V CA -0.810 61.493 62.300 0.005 0.000 1.047 103 V CB 0.979 32.802 31.823 -0.000 0.000 1.068 103 V HN 0.771 nan 8.190 nan 0.000 0.441 104 T N -0.845 113.731 114.554 0.038 0.000 2.788 104 T HA 0.420 4.770 4.350 0.001 0.000 0.280 104 T C 0.845 175.571 174.700 0.043 0.000 0.984 104 T CA 0.325 62.457 62.100 0.052 0.000 0.972 104 T CB 1.437 70.333 68.868 0.046 0.000 1.039 104 T HN 0.975 nan 8.240 nan 0.000 0.530 105 R N 0.012 120.535 120.500 0.038 0.000 2.057 105 R HA -0.009 4.332 4.340 0.001 0.000 0.224 105 R C 1.971 178.285 176.300 0.023 0.000 1.136 105 R CA 0.918 57.035 56.100 0.028 0.000 0.968 105 R CB -0.367 29.947 30.300 0.023 0.000 0.863 105 R HN 0.713 nan 8.270 nan 0.000 0.433 106 E N 0.836 121.047 120.200 0.018 0.000 2.393 106 E HA -0.178 4.173 4.350 0.001 0.000 0.201 106 E C 1.181 177.780 176.600 -0.002 0.000 1.025 106 E CA 0.542 56.943 56.400 0.003 0.000 0.856 106 E CB -0.093 29.608 29.700 0.002 0.000 0.771 106 E HN 0.206 nan 8.360 nan 0.000 0.526 107 L N -0.289 120.952 121.223 0.031 0.000 2.611 107 L HA 0.155 4.495 4.340 0.001 0.000 0.229 107 L C 1.124 178.055 176.870 0.101 0.000 1.137 107 L CA 0.610 55.496 54.840 0.078 0.000 0.901 107 L CB 0.058 42.193 42.059 0.126 0.000 1.098 107 L HN -0.071 nan 8.230 nan 0.000 0.456 108 R N -2.114 118.415 120.500 0.048 0.000 1.835 108 R HA 0.179 4.519 4.340 0.001 0.000 0.162 108 R C 1.969 178.279 176.300 0.017 0.000 1.911 108 R CA 0.661 56.792 56.100 0.051 0.000 1.491 108 R CB -1.041 29.282 30.300 0.039 0.000 1.166 108 R HN 0.166 nan 8.270 nan 0.000 0.478 109 S N 1.322 117.024 115.700 0.003 0.000 2.427 109 S HA -0.312 4.159 4.470 0.001 0.000 0.231 109 S C 1.925 176.504 174.600 -0.035 0.000 1.045 109 S CA 2.227 60.421 58.200 -0.010 0.000 1.154 109 S CB -0.354 62.840 63.200 -0.010 0.000 1.093 109 S HN 0.434 nan 8.310 nan 0.000 0.422 110 E N -0.330 119.838 120.200 -0.054 0.000 2.110 110 E HA -0.168 4.182 4.350 0.001 0.000 0.193 110 E C 1.950 178.463 176.600 -0.146 0.000 0.988 110 E CA 1.270 57.621 56.400 -0.082 0.000 0.804 110 E CB -0.029 29.625 29.700 -0.076 0.000 0.745 110 E HN 0.320 nan 8.360 nan 0.000 0.458 111 K N -0.666 119.599 120.400 -0.224 0.000 2.312 111 K HA 0.145 4.465 4.320 0.001 0.000 0.230 111 K C -0.320 175.999 176.600 -0.467 0.000 1.048 111 K CA 0.514 56.515 56.287 -0.477 0.000 0.938 111 K CB -0.038 31.988 32.500 -0.790 0.000 1.139 111 K HN -0.093 nan 8.250 nan 0.000 0.461 112 F N 2.129 122.073 119.950 -0.010 0.000 2.410 112 F HA 0.270 4.797 4.527 0.000 0.000 0.349 112 F C 1.090 176.885 175.800 -0.007 0.000 1.117 112 F CA -0.593 57.401 58.000 -0.009 0.000 1.104 112 F CB 1.205 40.197 39.000 -0.013 0.000 1.122 112 F HN 0.174 nan 8.300 nan 0.000 0.483 113 M N 0.119 119.819 119.600 0.168 0.000 2.421 113 M HA 0.300 4.780 4.480 0.001 0.000 0.258 113 M C 0.788 177.137 176.300 0.081 0.000 1.122 113 M CA 0.753 56.108 55.300 0.093 0.000 1.078 113 M CB 0.189 32.822 32.600 0.055 0.000 1.380 113 M HN 0.401 nan 8.290 nan 0.000 0.499 114 K N 0.795 121.251 120.400 0.093 0.000 2.262 114 K HA 0.191 4.512 4.320 0.001 0.000 0.200 114 K C 1.800 178.416 176.600 0.027 0.000 1.049 114 K CA 0.461 56.777 56.287 0.049 0.000 0.979 114 K CB 0.342 32.864 32.500 0.037 0.000 0.773 114 K HN 0.256 nan 8.250 nan 0.000 0.474 115 I N 1.627 122.218 120.570 0.036 0.000 2.439 115 I HA -0.205 3.966 4.170 0.001 0.000 0.251 115 I C 2.283 178.410 176.117 0.016 0.000 1.139 115 I CA 0.949 62.241 61.300 -0.013 0.000 1.438 115 I CB -0.656 37.304 38.000 -0.067 0.000 1.085 115 I HN 0.190 nan 8.210 nan 0.000 0.427 116 I N 0.802 121.402 120.570 0.049 0.000 2.353 116 I HA -0.197 3.973 4.170 0.001 0.000 0.248 116 I C 2.279 178.411 176.117 0.025 0.000 1.119 116 I CA 1.209 62.533 61.300 0.039 0.000 1.417 116 I CB -0.216 37.813 38.000 0.049 0.000 1.078 116 I HN 0.093 nan 8.210 nan 0.000 0.421 117 S N 1.105 116.820 115.700 0.025 0.000 2.419 117 S HA -0.030 4.440 4.470 0.001 0.000 0.233 117 S C 1.624 176.232 174.600 0.012 0.000 1.016 117 S CA 0.741 58.952 58.200 0.018 0.000 0.974 117 S CB -0.008 63.203 63.200 0.018 0.000 0.786 117 S HN 0.367 nan 8.310 nan 0.000 0.492 118 L N 0.500 121.728 121.223 0.008 0.000 2.640 118 L HA 0.390 4.731 4.340 0.001 0.000 0.230 118 L C 0.787 177.660 176.870 0.006 0.000 1.123 118 L CA 0.162 55.005 54.840 0.005 0.000 0.900 118 L CB -1.302 40.755 42.059 -0.003 0.000 1.146 118 L HN 0.129 nan 8.230 nan 0.000 0.484 119 A N 1.634 124.458 122.820 0.006 0.000 2.309 119 A HA 0.497 4.818 4.320 0.001 0.000 0.290 119 A C -0.952 176.636 177.584 0.006 0.000 1.206 119 A CA -0.839 51.200 52.037 0.002 0.000 0.850 119 A CB 0.312 19.313 19.000 0.002 0.000 1.118 119 A HN 0.056 nan 8.150 nan 0.000 0.523 120 P HA 0.045 nan 4.420 nan 0.000 0.219 120 P C -0.029 177.273 177.300 0.003 0.000 1.154 120 P CA 1.005 64.111 63.100 0.011 0.000 0.826 120 P CB 0.491 32.205 31.700 0.024 0.000 0.795 121 E N -0.265 119.929 120.200 -0.010 0.000 2.277 121 E HA 0.531 4.882 4.350 0.001 0.000 0.266 121 E C -0.989 175.611 176.600 -0.000 0.000 0.901 121 E CA -0.902 55.493 56.400 -0.009 0.000 0.782 121 E CB 3.085 32.770 29.700 -0.025 0.000 1.228 121 E HN -0.222 nan 8.360 nan 0.000 0.424 122 V N 3.061 122.980 119.914 0.008 0.000 2.655 122 V HA 0.335 4.456 4.120 0.001 0.000 0.301 122 V C -0.013 176.094 176.094 0.021 0.000 1.082 122 V CA -0.611 61.700 62.300 0.018 0.000 0.899 122 V CB 1.581 33.415 31.823 0.017 0.000 1.014 122 V HN 0.500 nan 8.190 nan 0.000 0.429 123 L N 0.000 121.244 121.223 0.036 0.000 2.949 123 L HA 0.000 4.340 4.340 0.001 0.000 0.249 123 L CA 0.000 54.858 54.840 0.031 0.000 0.813 123 L CB 0.000 42.089 42.059 0.050 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502