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 3knh_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 0.000 176.308 176.300 0.014 0.000 2.045 5 D CA 0.000 53.934 54.000 -0.111 0.000 0.868 5 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 6 F N 2.163 122.118 119.950 0.008 0.000 2.650 6 F HA -0.022 4.505 4.527 -0.000 0.000 0.355 6 F C 2.282 178.087 175.800 0.008 0.000 1.163 6 F CA 0.128 58.133 58.000 0.009 0.000 1.374 6 F CB 0.732 39.739 39.000 0.011 0.000 1.065 6 F HN -0.046 nan 8.300 nan 0.000 0.616 7 E N 1.663 121.997 120.200 0.224 0.000 2.017 7 E HA -0.285 4.065 4.350 -0.000 0.000 0.220 7 E C 0.071 176.723 176.600 0.087 0.000 1.032 7 E CA 2.049 58.512 56.400 0.106 0.000 0.888 7 E CB -0.194 29.536 29.700 0.049 0.000 0.801 7 E HN 0.578 nan 8.360 nan 0.000 0.503 8 E N -0.796 119.446 120.200 0.071 0.000 7.832 8 E HA -0.236 4.114 4.350 -0.000 0.000 0.464 8 E C -1.070 175.552 176.600 0.036 0.000 0.594 8 E CA 0.939 57.375 56.400 0.059 0.000 1.043 8 E CB -0.388 29.358 29.700 0.075 0.000 0.978 8 E HN 0.258 nan 8.360 nan 0.000 0.263 9 K N 3.938 124.355 120.400 0.028 0.000 2.663 9 K HA 0.193 4.513 4.320 -0.000 0.000 0.267 9 K C -0.919 175.689 176.600 0.014 0.000 1.004 9 K CA -0.366 55.931 56.287 0.017 0.000 0.947 9 K CB 0.761 33.268 32.500 0.013 0.000 1.372 9 K HN 0.504 nan 8.250 nan 0.000 0.411 10 M N 5.600 125.204 119.600 0.007 0.000 2.444 10 M HA 0.344 4.824 4.480 -0.000 0.000 0.319 10 M C -0.353 175.947 176.300 0.001 0.000 1.183 10 M CA 0.074 55.375 55.300 0.001 0.000 1.032 10 M CB 0.723 33.315 32.600 -0.013 0.000 1.569 10 M HN 0.796 nan 8.290 nan 0.000 0.468 11 I N 0.978 121.549 120.570 0.002 0.000 2.947 11 I HA 0.184 4.354 4.170 -0.000 0.000 0.263 11 I C 0.531 176.650 176.117 0.003 0.000 1.130 11 I CA 0.209 61.513 61.300 0.006 0.000 1.448 11 I CB 0.263 38.271 38.000 0.014 0.000 1.222 11 I HN 0.566 nan 8.210 nan 0.000 0.453 12 L N 1.995 123.216 121.223 -0.004 0.000 2.386 12 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 12 L C -1.368 175.484 176.870 -0.030 0.000 0.993 12 L CA -0.398 54.441 54.840 -0.003 0.000 0.819 12 L CB 2.323 44.395 42.059 0.021 0.000 1.294 12 L HN 0.015 nan 8.230 nan 0.000 0.414 13 I N 5.733 126.299 120.570 -0.006 0.000 2.420 13 I HA 0.427 4.597 4.170 -0.000 0.000 0.282 13 I C -0.121 176.026 176.117 0.049 0.000 1.019 13 I CA -0.501 60.801 61.300 0.002 0.000 1.130 13 I CB 1.484 39.490 38.000 0.009 0.000 1.262 13 I HN 0.618 nan 8.210 nan 0.000 0.454 14 R N 6.322 126.861 120.500 0.065 0.000 2.854 14 R HA 0.707 5.047 4.340 -0.000 0.000 0.271 14 R C -0.899 175.490 176.300 0.148 0.000 0.996 14 R CA -0.984 55.178 56.100 0.102 0.000 0.961 14 R CB 2.223 32.582 30.300 0.098 0.000 1.182 14 R HN 0.537 nan 8.270 nan 0.000 0.479 15 R N 2.400 122.967 120.500 0.112 0.000 2.472 15 R HA 0.148 4.488 4.340 -0.000 0.000 0.294 15 R C -0.201 176.117 176.300 0.029 0.000 1.243 15 R CA -0.249 55.866 56.100 0.025 0.000 1.023 15 R CB 1.243 31.556 30.300 0.022 0.000 1.157 15 R HN 1.020 nan 8.270 nan 0.000 0.530 16 T N 0.862 115.411 114.554 -0.009 0.000 3.568 16 T HA 0.630 4.980 4.350 -0.000 0.000 0.406 16 T C 0.422 175.052 174.700 -0.117 0.000 1.191 16 T CA 0.258 62.341 62.100 -0.029 0.000 1.041 16 T CB 0.660 69.519 68.868 -0.016 0.000 1.593 16 T HN 0.641 nan 8.240 nan 0.000 0.529 17 A N -0.132 122.566 122.820 -0.203 0.000 2.549 17 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 17 A C -1.018 176.400 177.584 -0.275 0.000 1.034 17 A CA -1.061 50.722 52.037 -0.424 0.000 0.655 17 A CB 0.739 19.361 19.000 -0.629 0.000 1.299 17 A HN 1.253 nan 8.150 nan 0.000 0.427 18 R N -0.172 120.150 120.500 -0.297 0.000 2.781 18 R HA 0.860 5.200 4.340 -0.000 0.000 0.269 18 R C -1.383 174.818 176.300 -0.166 0.000 1.025 18 R CA -0.968 55.027 56.100 -0.175 0.000 0.914 18 R CB 1.115 31.346 30.300 -0.115 0.000 1.236 18 R HN 0.482 nan 8.270 nan 0.000 0.465 19 M N 2.375 121.911 119.600 -0.107 0.000 2.125 19 M HA 0.295 4.775 4.480 -0.000 0.000 0.321 19 M C -1.078 175.189 176.300 -0.055 0.000 0.983 19 M CA -0.187 55.062 55.300 -0.085 0.000 0.934 19 M CB 1.560 34.118 32.600 -0.070 0.000 1.542 19 M HN 0.723 nan 8.290 nan 0.000 0.424 20 Q N 3.036 122.807 119.800 -0.047 0.000 2.331 20 Q HA 0.741 5.080 4.340 -0.000 0.000 0.272 20 Q C -1.079 174.908 176.000 -0.020 0.000 1.062 20 Q CA -0.516 55.271 55.803 -0.027 0.000 0.806 20 Q CB 2.589 31.315 28.738 -0.020 0.000 1.312 20 Q HN 0.812 nan 8.270 nan 0.000 0.431 21 A N 1.690 124.502 122.820 -0.013 0.000 2.599 21 A HA 0.337 4.657 4.320 -0.000 0.000 0.240 21 A C 1.270 178.852 177.584 -0.003 0.000 1.109 21 A CA 1.586 53.618 52.037 -0.008 0.000 0.798 21 A CB -0.885 18.112 19.000 -0.005 0.000 1.050 21 A HN 1.752 nan 8.150 nan 0.000 0.518 22 G N -0.767 108.033 108.800 0.000 0.000 2.708 22 G HA2 0.240 4.200 3.960 -0.000 0.000 0.229 22 G HA3 0.240 4.200 3.960 -0.000 0.000 0.229 22 G C 1.451 176.356 174.900 0.008 0.000 1.236 22 G CA 1.066 46.170 45.100 0.006 0.000 0.749 22 G HN 2.977 nan 8.290 nan 0.000 0.515 23 G N -0.897 107.905 108.800 0.003 0.000 2.320 23 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 23 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 23 G C -0.586 174.301 174.900 -0.020 0.000 1.306 23 G CA 0.148 45.249 45.100 0.002 0.000 0.836 23 G HN 1.101 nan 8.290 nan 0.000 0.517 24 R N -0.114 120.365 120.500 -0.035 0.000 2.539 24 R HA 0.726 5.066 4.340 -0.000 0.000 0.275 24 R C -0.572 175.660 176.300 -0.113 0.000 1.077 24 R CA -0.298 55.719 56.100 -0.138 0.000 1.097 24 R CB 1.065 31.237 30.300 -0.213 0.000 1.018 24 R HN 0.494 nan 8.270 nan 0.000 0.483 25 R N 1.817 122.176 120.500 -0.235 0.000 2.564 25 R HA 0.320 4.660 4.340 -0.000 0.000 0.284 25 R C -0.847 175.316 176.300 -0.228 0.000 1.031 25 R CA -0.595 55.464 56.100 -0.069 0.000 0.904 25 R CB 1.349 31.652 30.300 0.005 0.000 1.199 25 R HN 0.417 nan 8.270 nan 0.000 0.443 26 F N 1.242 121.122 119.950 -0.115 0.000 2.213 26 F HA 0.584 5.111 4.527 -0.000 0.000 0.297 26 F C 0.629 176.284 175.800 -0.242 0.000 1.094 26 F CA -0.611 57.252 58.000 -0.228 0.000 1.121 26 F CB 0.465 39.238 39.000 -0.378 0.000 1.622 26 F HN 0.271 nan 8.300 nan 0.000 0.521 27 R N -0.333 120.036 120.500 -0.217 0.000 3.964 27 R HA 0.310 4.650 4.340 -0.000 0.000 0.244 27 R C -2.425 173.698 176.300 -0.295 0.000 1.004 27 R CA -0.533 55.479 56.100 -0.147 0.000 1.148 27 R CB 0.390 30.682 30.300 -0.013 0.000 1.234 27 R HN 0.393 nan 8.270 nan 0.000 0.567 28 F N 1.146 121.148 119.950 0.088 0.000 2.470 28 F HA 0.733 5.260 4.527 -0.000 0.000 0.329 28 F C 1.016 176.828 175.800 0.021 0.000 1.072 28 F CA -0.690 57.343 58.000 0.056 0.000 0.989 28 F CB 2.287 41.302 39.000 0.024 0.000 1.193 28 F HN 0.535 nan 8.300 nan 0.000 0.481 29 G N 0.431 109.329 108.800 0.165 0.000 2.626 29 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 29 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 29 G C -1.361 173.377 174.900 -0.270 0.000 1.385 29 G CA -0.701 44.353 45.100 -0.078 0.000 0.957 29 G HN 0.903 nan 8.290 nan 0.000 0.504 30 A N 2.225 124.794 122.820 -0.418 0.000 2.261 30 A HA 0.905 5.225 4.320 -0.000 0.000 0.323 30 A C -0.671 176.603 177.584 -0.518 0.000 1.107 30 A CA -0.804 51.036 52.037 -0.328 0.000 0.883 30 A CB 1.445 20.346 19.000 -0.165 0.000 1.251 30 A HN 0.793 nan 8.150 nan 0.000 0.502 31 L N 1.564 122.646 121.223 -0.236 0.000 2.573 31 L HA 0.373 4.713 4.340 -0.000 0.000 0.260 31 L C -1.537 175.321 176.870 -0.020 0.000 0.997 31 L CA -0.254 54.516 54.840 -0.116 0.000 0.890 31 L CB 1.315 43.355 42.059 -0.032 0.000 1.179 31 L HN 0.487 nan 8.230 nan 0.000 0.439 32 V N 4.353 124.277 119.914 0.017 0.000 2.483 32 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 32 V C -0.136 175.994 176.094 0.060 0.000 1.035 32 V CA -0.580 61.744 62.300 0.041 0.000 0.896 32 V CB 2.445 34.303 31.823 0.057 0.000 0.986 32 V HN 0.393 nan 8.190 nan 0.000 0.447 33 V N 5.609 125.549 119.914 0.044 0.000 2.447 33 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 33 V C -0.138 175.972 176.094 0.027 0.000 1.021 33 V CA -0.324 61.997 62.300 0.035 0.000 0.850 33 V CB 2.099 33.937 31.823 0.025 0.000 1.005 33 V HN 0.657 nan 8.190 nan 0.000 0.426 34 V N 3.953 123.885 119.914 0.030 0.000 3.036 34 V HA 0.938 5.058 4.120 -0.000 0.000 0.308 34 V C 0.748 176.816 176.094 -0.043 0.000 1.070 34 V CA 0.260 62.580 62.300 0.034 0.000 1.056 34 V CB 1.867 33.745 31.823 0.092 0.000 1.084 34 V HN 0.986 nan 8.190 nan 0.000 0.471 35 G N 0.735 109.485 108.800 -0.083 0.000 2.702 35 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 35 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 35 G C -0.649 174.084 174.900 -0.277 0.000 1.463 35 G CA 0.072 45.056 45.100 -0.193 0.000 0.890 35 G HN 0.671 nan 8.290 nan 0.000 0.534 36 D N -0.431 119.716 120.400 -0.420 0.000 2.417 36 D HA 0.028 4.668 4.640 -0.000 0.000 0.207 36 D C 1.020 177.239 176.300 -0.134 0.000 1.075 36 D CA -0.388 53.408 54.000 -0.341 0.000 0.851 36 D CB 0.052 40.500 40.800 -0.586 0.000 0.976 36 D HN 0.570 nan 8.370 nan 0.000 0.505 37 R N -0.182 120.243 120.500 -0.125 0.000 3.336 37 R HA -0.160 4.180 4.340 -0.000 0.000 0.260 37 R C 0.041 176.312 176.300 -0.049 0.000 1.032 37 R CA 0.656 56.717 56.100 -0.065 0.000 0.693 37 R CB -1.830 28.450 30.300 -0.033 0.000 1.134 37 R HN 0.301 nan 8.270 nan 0.000 0.433 38 Q N -2.183 117.578 119.800 -0.065 0.000 1.892 38 Q HA 0.134 4.474 4.340 -0.000 0.000 0.200 38 Q C 1.035 177.011 176.000 -0.040 0.000 0.726 38 Q CA 0.932 56.713 55.803 -0.038 0.000 0.853 38 Q CB 2.010 30.736 28.738 -0.021 0.000 1.211 38 Q HN 0.561 nan 8.270 nan 0.000 0.420 39 G N 1.338 110.099 108.800 -0.065 0.000 3.288 39 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.219 39 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.219 39 G C -0.125 174.729 174.900 -0.076 0.000 0.944 39 G CA -0.654 44.414 45.100 -0.053 0.000 0.854 39 G HN -0.008 nan 8.290 nan 0.000 0.632 40 R N 0.627 121.043 120.500 -0.139 0.000 2.521 40 R HA 0.593 4.933 4.340 -0.000 0.000 0.295 40 R C -0.648 175.507 176.300 -0.242 0.000 1.183 40 R CA -0.445 55.550 56.100 -0.176 0.000 0.957 40 R CB 2.361 32.537 30.300 -0.207 0.000 1.171 40 R HN 0.541 nan 8.270 nan 0.000 0.494 41 V N -1.414 118.412 119.914 -0.146 0.000 2.962 41 V HA 1.021 5.141 4.120 -0.000 0.000 0.313 41 V C -0.179 175.876 176.094 -0.066 0.000 1.099 41 V CA -0.789 61.437 62.300 -0.124 0.000 0.971 41 V CB 2.190 33.959 31.823 -0.089 0.000 1.028 41 V HN 0.705 nan 8.190 nan 0.000 0.430 42 G N 1.652 110.430 108.800 -0.037 0.000 2.690 42 G HA2 0.659 4.619 3.960 -0.000 0.000 0.291 42 G HA3 0.659 4.619 3.960 -0.000 0.000 0.291 42 G C -2.241 172.669 174.900 0.018 0.000 1.403 42 G CA -0.875 44.220 45.100 -0.008 0.000 0.864 42 G HN 0.840 nan 8.290 nan 0.000 0.480 43 L N 0.918 122.154 121.223 0.022 0.000 2.313 43 L HA 0.848 5.188 4.340 -0.000 0.000 0.283 43 L C 0.401 177.316 176.870 0.075 0.000 1.013 43 L CA -0.779 54.096 54.840 0.058 0.000 0.816 43 L CB 1.089 43.194 42.059 0.076 0.000 1.236 43 L HN 0.793 nan 8.230 nan 0.000 0.419 44 G N 3.431 112.307 108.800 0.126 0.000 2.566 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.311 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.311 44 G C -1.955 173.067 174.900 0.202 0.000 1.322 44 G CA -0.334 44.871 45.100 0.174 0.000 0.969 44 G HN 0.362 nan 8.290 nan 0.000 0.490 45 F N 2.092 122.072 119.950 0.050 0.000 2.449 45 F HA 0.684 5.211 4.527 -0.000 0.000 0.342 45 F C 0.348 176.127 175.800 -0.035 0.000 1.127 45 F CA -0.727 57.298 58.000 0.043 0.000 0.975 45 F CB 2.278 41.328 39.000 0.083 0.000 1.146 45 F HN 0.595 nan 8.300 nan 0.000 0.444 46 G N 5.651 114.310 108.800 -0.235 0.000 2.605 46 G HA2 0.431 4.391 3.960 -0.000 0.000 0.304 46 G HA3 0.431 4.391 3.960 -0.000 0.000 0.304 46 G C -1.506 173.352 174.900 -0.069 0.000 1.333 46 G CA -0.805 44.255 45.100 -0.066 0.000 0.973 46 G HN 0.560 nan 8.290 nan 0.000 0.507 47 K N 1.280 121.735 120.400 0.092 0.000 2.240 47 K HA 0.704 5.024 4.320 -0.000 0.000 0.271 47 K C -0.125 176.560 176.600 0.142 0.000 1.018 47 K CA -0.250 56.126 56.287 0.150 0.000 0.874 47 K CB 2.047 34.675 32.500 0.213 0.000 1.098 47 K HN 0.599 nan 8.250 nan 0.000 0.458 48 A N 3.671 126.596 122.820 0.175 0.000 2.587 48 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 48 A C -2.492 175.264 177.584 0.285 0.000 1.087 48 A CA -1.465 50.681 52.037 0.180 0.000 0.692 48 A CB 1.222 20.298 19.000 0.127 0.000 1.291 48 A HN 0.420 nan 8.150 nan 0.000 0.407 49 P HA 0.035 nan 4.420 nan 0.000 0.236 49 P C -0.117 177.412 177.300 0.383 0.000 1.172 49 P CA 1.489 64.766 63.100 0.296 0.000 0.759 49 P CB 0.356 32.157 31.700 0.169 0.000 0.843 50 E N -2.584 117.722 120.200 0.176 0.000 2.392 50 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 50 E C 0.717 177.029 176.600 -0.479 0.000 0.964 50 E CA -0.554 55.678 56.400 -0.280 0.000 0.777 50 E CB 0.698 30.312 29.700 -0.143 0.000 1.249 50 E HN -0.381 nan 8.360 nan 0.000 0.449 51 V N 3.366 122.778 119.914 -0.836 0.000 2.252 51 V HA -0.146 3.973 4.120 -0.000 0.000 0.249 51 V C -1.192 174.758 176.094 -0.239 0.000 1.056 51 V CA 2.282 64.271 62.300 -0.518 0.000 1.022 51 V CB -1.489 30.057 31.823 -0.461 0.000 0.641 51 V HN 0.641 nan 8.190 nan 0.000 0.445 52 P HA -0.153 nan 4.420 nan 0.000 0.212 52 P C 1.872 179.125 177.300 -0.079 0.000 1.178 52 P CA 1.403 64.435 63.100 -0.114 0.000 0.915 52 P CB -0.171 31.468 31.700 -0.101 0.000 0.788 53 L N -0.441 120.740 121.223 -0.070 0.000 1.990 53 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 53 L C 2.560 179.434 176.870 0.007 0.000 1.072 53 L CA 2.512 57.338 54.840 -0.024 0.000 0.755 53 L CB -2.027 40.030 42.059 -0.003 0.000 0.889 53 L HN -0.075 nan 8.230 nan 0.000 0.432 54 A N -1.116 121.706 122.820 0.003 0.000 1.940 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 54 A C 2.435 180.020 177.584 0.002 0.000 1.176 54 A CA 1.884 53.936 52.037 0.025 0.000 0.631 54 A CB -0.956 18.064 19.000 0.032 0.000 0.814 54 A HN 0.218 nan 8.150 nan 0.000 0.446 55 V N -0.071 119.828 119.914 -0.025 0.000 2.223 55 V HA -0.333 3.787 4.120 -0.000 0.000 0.244 55 V C 2.757 178.860 176.094 0.016 0.000 1.045 55 V CA 2.442 64.730 62.300 -0.020 0.000 1.000 55 V CB -0.778 31.023 31.823 -0.037 0.000 0.635 55 V HN 0.808 nan 8.190 nan 0.000 0.445 56 Q N 0.137 119.943 119.800 0.010 0.000 2.002 56 Q HA -0.323 4.017 4.340 -0.000 0.000 0.204 56 Q C 2.401 178.443 176.000 0.070 0.000 0.988 56 Q CA 2.527 58.343 55.803 0.020 0.000 0.843 56 Q CB -0.299 28.429 28.738 -0.017 0.000 0.908 56 Q HN 0.566 nan 8.270 nan 0.000 0.420 57 K N -0.281 120.172 120.400 0.088 0.000 2.127 57 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 57 K C 1.930 178.763 176.600 0.388 0.000 1.050 57 K CA 1.722 58.136 56.287 0.211 0.000 0.929 57 K CB -0.351 32.301 32.500 0.253 0.000 0.715 57 K HN 0.371 nan 8.250 nan 0.000 0.457 58 A N 0.296 123.278 122.820 0.271 0.000 1.902 58 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 58 A C 2.361 180.101 177.584 0.260 0.000 1.181 58 A CA 1.956 54.156 52.037 0.273 0.000 0.623 58 A CB -1.201 17.852 19.000 0.088 0.000 0.818 58 A HN 0.567 nan 8.150 nan 0.000 0.443 59 G N -1.923 106.983 108.800 0.177 0.000 2.462 59 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 59 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 59 G C 1.436 176.452 174.900 0.193 0.000 1.121 59 G CA 1.254 46.445 45.100 0.151 0.000 0.758 59 G HN 0.504 nan 8.290 nan 0.000 0.559 60 Y N 0.939 121.246 120.300 0.011 0.000 2.062 60 Y HA -0.111 4.439 4.550 -0.000 0.000 0.272 60 Y C 2.680 178.514 175.900 -0.111 0.000 1.117 60 Y CA 0.949 58.980 58.100 -0.116 0.000 1.095 60 Y CB -1.063 37.223 38.460 -0.289 0.000 0.985 60 Y HN 0.276 nan 8.280 nan 0.000 0.479 61 Y N 0.230 120.596 120.300 0.110 0.000 2.219 61 Y HA -0.326 4.224 4.550 -0.000 0.000 0.283 61 Y C 2.652 178.547 175.900 -0.008 0.000 1.191 61 Y CA 1.429 59.520 58.100 -0.015 0.000 1.199 61 Y CB -1.358 37.135 38.460 0.056 0.000 0.972 61 Y HN 0.257 nan 8.280 nan 0.000 0.527 62 A N 0.921 123.845 122.820 0.174 0.000 1.842 62 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 62 A C 2.133 179.758 177.584 0.067 0.000 1.206 62 A CA 2.191 54.296 52.037 0.115 0.000 0.630 62 A CB -0.816 18.256 19.000 0.120 0.000 0.839 62 A HN 0.480 nan 8.150 nan 0.000 0.447 63 R N -1.051 119.491 120.500 0.069 0.000 2.357 63 R HA 0.034 4.374 4.340 -0.000 0.000 0.202 63 R C 1.796 178.090 176.300 -0.009 0.000 1.047 63 R CA 0.983 57.122 56.100 0.065 0.000 1.034 63 R CB -0.199 30.163 30.300 0.103 0.000 0.875 63 R HN 0.421 nan 8.270 nan 0.000 0.473 64 R N 0.569 121.035 120.500 -0.056 0.000 2.290 64 R HA 0.091 4.431 4.340 -0.000 0.000 0.197 64 R C -0.525 175.751 176.300 -0.039 0.000 0.913 64 R CA 0.278 56.317 56.100 -0.102 0.000 1.040 64 R CB 0.310 30.496 30.300 -0.190 0.000 0.992 64 R HN 0.109 nan 8.270 nan 0.000 0.500 65 N N -0.645 118.049 118.700 -0.010 0.000 2.493 65 N HA 0.291 5.031 4.740 -0.000 0.000 0.279 65 N C -0.985 174.520 175.510 -0.007 0.000 1.082 65 N CA -0.473 52.571 53.050 -0.011 0.000 0.963 65 N CB 1.084 39.559 38.487 -0.020 0.000 1.627 65 N HN -0.094 nan 8.380 nan 0.000 0.499 66 M N 1.133 120.726 119.600 -0.011 0.000 2.492 66 M HA 0.594 5.074 4.480 -0.000 0.000 0.526 66 M C -1.272 175.018 176.300 -0.017 0.000 2.145 66 M CA -0.924 54.366 55.300 -0.017 0.000 0.677 66 M CB 0.860 33.447 32.600 -0.022 0.000 3.933 66 M HN 0.232 nan 8.290 nan 0.000 0.554 67 V N 0.984 120.884 119.914 -0.022 0.000 3.106 67 V HA 0.194 4.314 4.120 -0.000 0.000 0.280 67 V C -1.728 174.354 176.094 -0.019 0.000 1.525 67 V CA -0.544 61.747 62.300 -0.015 0.000 0.999 67 V CB 2.341 34.158 31.823 -0.011 0.000 1.186 67 V HN 0.835 nan 8.190 nan 0.000 0.448 68 E N 4.312 124.507 120.200 -0.008 0.000 2.392 68 E HA 0.340 4.690 4.350 -0.000 0.000 0.307 68 E C -0.347 176.252 176.600 -0.002 0.000 1.505 68 E CA -0.390 56.006 56.400 -0.006 0.000 1.716 68 E CB 0.511 30.212 29.700 0.002 0.000 1.450 68 E HN 0.502 nan 8.360 nan 0.000 0.484 69 V N 2.539 122.446 119.914 -0.011 0.000 2.441 69 V HA 0.010 4.130 4.120 -0.000 0.000 0.279 69 V C -1.884 174.210 176.094 0.001 0.000 0.990 69 V CA -1.030 61.268 62.300 -0.005 0.000 1.116 69 V CB -0.444 31.369 31.823 -0.018 0.000 0.977 69 V HN 0.470 nan 8.190 nan 0.000 0.470 70 P HA 0.221 nan 4.420 nan 0.000 0.256 70 P C -0.078 177.233 177.300 0.019 0.000 1.688 70 P CA 0.009 63.121 63.100 0.020 0.000 1.162 70 P CB 0.012 31.733 31.700 0.035 0.000 1.870 71 L N 2.733 123.961 121.223 0.008 0.000 2.423 71 L HA 0.108 4.448 4.340 -0.000 0.000 0.249 71 L C 0.905 177.781 176.870 0.009 0.000 1.276 71 L CA -0.110 54.734 54.840 0.006 0.000 1.199 71 L CB -0.355 41.703 42.059 -0.002 0.000 1.407 71 L HN 0.188 nan 8.230 nan 0.000 0.410 72 Q N 3.686 123.495 119.800 0.014 0.000 2.388 72 Q HA -0.023 4.317 4.340 -0.000 0.000 0.246 72 Q C -0.064 175.942 176.000 0.011 0.000 1.246 72 Q CA 0.113 55.924 55.803 0.013 0.000 0.895 72 Q CB -0.095 28.654 28.738 0.018 0.000 1.510 72 Q HN 0.554 nan 8.270 nan 0.000 0.503 73 N N 1.245 119.949 118.700 0.008 0.000 2.408 73 N HA -0.276 4.464 4.740 -0.000 0.000 0.293 73 N C 0.923 176.436 175.510 0.005 0.000 1.433 73 N CA 0.114 53.167 53.050 0.006 0.000 0.637 73 N CB -0.270 38.221 38.487 0.007 0.000 0.941 73 N HN 0.909 nan 8.380 nan 0.000 0.499 74 G N 1.647 110.448 108.800 0.003 0.000 3.403 74 G HA2 -0.478 3.482 3.960 -0.000 0.000 0.226 74 G HA3 -0.478 3.482 3.960 -0.000 0.000 0.226 74 G C 0.579 175.479 174.900 0.001 0.000 1.312 74 G CA 2.058 47.159 45.100 0.001 0.000 1.060 74 G HN 0.996 nan 8.290 nan 0.000 0.574 75 T N -0.537 114.019 114.554 0.004 0.000 2.946 75 T HA 0.667 5.017 4.350 -0.000 0.000 0.295 75 T C 0.416 175.121 174.700 0.008 0.000 1.143 75 T CA 0.192 62.294 62.100 0.004 0.000 0.944 75 T CB 0.967 69.838 68.868 0.005 0.000 1.800 75 T HN 0.939 nan 8.240 nan 0.000 0.590 76 I N 1.189 121.765 120.570 0.010 0.000 2.646 76 I HA 0.461 4.631 4.170 -0.000 0.000 0.299 76 I C -1.524 174.624 176.117 0.050 0.000 1.036 76 I CA -2.913 58.400 61.300 0.021 0.000 1.074 76 I CB 2.542 40.538 38.000 -0.006 0.000 1.258 76 I HN 0.496 nan 8.210 nan 0.000 0.430 77 P HA -0.177 nan 4.420 nan 0.000 0.211 77 P C -0.299 177.138 177.300 0.227 0.000 1.181 77 P CA 1.704 64.906 63.100 0.170 0.000 0.929 77 P CB -0.113 31.720 31.700 0.223 0.000 0.789 78 H N -1.799 117.273 119.070 0.003 0.000 2.906 78 H HA 0.593 5.149 4.556 -0.000 0.000 0.337 78 H C -0.571 174.760 175.328 0.005 0.000 1.257 78 H CA -1.240 54.810 56.048 0.004 0.000 1.192 78 H CB 0.169 29.934 29.762 0.005 0.000 1.912 78 H HN -0.094 nan 8.280 nan 0.000 0.573 79 E N 0.824 120.987 120.200 -0.062 0.000 2.301 79 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 79 E C -0.030 176.442 176.600 -0.213 0.000 1.030 79 E CA -0.496 55.829 56.400 -0.126 0.000 0.852 79 E CB 1.306 30.987 29.700 -0.032 0.000 1.060 79 E HN 0.571 nan 8.360 nan 0.000 0.401 80 I N -2.088 118.360 120.570 -0.202 0.000 2.827 80 I HA 0.572 4.742 4.170 -0.000 0.000 0.298 80 I C -0.954 175.122 176.117 -0.068 0.000 1.235 80 I CA -1.144 60.070 61.300 -0.143 0.000 1.021 80 I CB 2.356 40.235 38.000 -0.202 0.000 1.259 80 I HN 0.298 nan 8.210 nan 0.000 0.427 81 E N 3.408 123.592 120.200 -0.026 0.000 2.248 81 E HA 0.742 5.092 4.350 -0.000 0.000 0.267 81 E C -1.506 175.102 176.600 0.013 0.000 0.877 81 E CA -0.908 55.488 56.400 -0.006 0.000 0.759 81 E CB 3.376 33.076 29.700 0.001 0.000 1.182 81 E HN 0.417 nan 8.360 nan 0.000 0.418 82 V N 2.593 122.522 119.914 0.026 0.000 2.686 82 V HA 0.252 4.372 4.120 -0.000 0.000 0.306 82 V C -0.831 175.308 176.094 0.074 0.000 1.065 82 V CA -0.760 61.572 62.300 0.054 0.000 0.894 82 V CB 2.088 33.950 31.823 0.065 0.000 1.004 82 V HN 0.652 nan 8.190 nan 0.000 0.424 83 E N 3.464 123.713 120.200 0.081 0.000 2.156 83 E HA 0.455 4.805 4.350 -0.000 0.000 0.279 83 E C -1.536 175.149 176.600 0.142 0.000 0.965 83 E CA -0.442 56.010 56.400 0.087 0.000 0.789 83 E CB 2.102 31.825 29.700 0.039 0.000 1.098 83 E HN 0.503 nan 8.360 nan 0.000 0.397 84 F N 2.998 122.948 119.950 -0.001 0.000 2.430 84 F HA 0.375 4.902 4.527 -0.000 0.000 0.362 84 F C 0.971 176.762 175.800 -0.014 0.000 1.103 84 F CA 0.215 58.215 58.000 0.001 0.000 1.045 84 F CB 0.646 39.646 39.000 -0.000 0.000 1.276 84 F HN 0.705 nan 8.300 nan 0.000 0.444 85 G N 3.957 112.590 108.800 -0.279 0.000 4.230 85 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.340 85 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.340 85 G C 0.967 175.831 174.900 -0.059 0.000 1.315 85 G CA 0.697 45.688 45.100 -0.183 0.000 1.033 85 G HN 1.402 nan 8.290 nan 0.000 0.741 86 A N -0.584 122.233 122.820 -0.005 0.000 2.287 86 A HA 0.716 5.036 4.320 -0.000 0.000 0.214 86 A C 1.299 178.903 177.584 0.033 0.000 1.228 86 A CA 1.467 53.508 52.037 0.007 0.000 0.939 86 A CB 0.308 19.309 19.000 0.001 0.000 0.992 86 A HN 1.211 nan 8.150 nan 0.000 0.502 87 S N 0.529 116.273 115.700 0.074 0.000 2.592 87 S HA 0.478 4.948 4.470 -0.000 0.000 0.271 87 S C -0.144 174.504 174.600 0.080 0.000 1.326 87 S CA -0.155 58.092 58.200 0.079 0.000 1.024 87 S CB 1.095 64.359 63.200 0.107 0.000 0.921 87 S HN 0.445 nan 8.310 nan 0.000 0.527 88 K N 1.260 121.690 120.400 0.050 0.000 2.525 88 K HA 0.648 4.968 4.320 -0.000 0.000 0.254 88 K C -1.849 174.767 176.600 0.026 0.000 0.934 88 K CA -0.515 55.797 56.287 0.042 0.000 0.802 88 K CB 1.545 34.061 32.500 0.028 0.000 1.295 88 K HN 0.667 nan 8.250 nan 0.000 0.433 89 I N 4.161 124.745 120.570 0.023 0.000 2.607 89 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 89 I C -1.309 174.807 176.117 -0.001 0.000 1.129 89 I CA -0.934 60.371 61.300 0.007 0.000 1.042 89 I CB 1.850 39.851 38.000 0.002 0.000 1.242 89 I HN 0.449 nan 8.210 nan 0.000 0.421 90 V N 6.349 126.257 119.914 -0.009 0.000 2.483 90 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 90 V C -1.577 174.500 176.094 -0.029 0.000 1.035 90 V CA -0.458 61.831 62.300 -0.019 0.000 0.896 90 V CB 1.659 33.473 31.823 -0.014 0.000 0.986 90 V HN 0.572 nan 8.190 nan 0.000 0.447 91 L N 5.312 126.505 121.223 -0.049 0.000 2.372 91 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 91 L C 0.030 176.859 176.870 -0.067 0.000 0.989 91 L CA -0.335 54.470 54.840 -0.059 0.000 0.841 91 L CB 1.473 43.486 42.059 -0.077 0.000 1.225 91 L HN 0.773 nan 8.230 nan 0.000 0.414 92 K N 5.320 125.694 120.400 -0.043 0.000 2.244 92 K HA 0.528 4.848 4.320 -0.000 0.000 0.260 92 K C -2.494 174.091 176.600 -0.025 0.000 0.951 92 K CA -1.675 54.592 56.287 -0.033 0.000 0.826 92 K CB 2.228 34.717 32.500 -0.019 0.000 1.108 92 K HN 0.251 nan 8.250 nan 0.000 0.433 93 P HA 0.097 nan 4.420 nan 0.000 0.276 93 P C -1.088 176.211 177.300 -0.002 0.000 1.235 93 P CA -0.231 62.865 63.100 -0.007 0.000 0.772 93 P CB 1.196 32.900 31.700 0.006 0.000 0.871 94 A N 3.510 126.329 122.820 -0.002 0.000 2.294 94 A HA 0.698 5.018 4.320 -0.000 0.000 0.330 94 A C 0.224 177.809 177.584 0.002 0.000 1.133 94 A CA -0.648 51.388 52.037 -0.001 0.000 0.836 94 A CB 0.693 19.691 19.000 -0.003 0.000 1.190 94 A HN 0.589 nan 8.150 nan 0.000 0.492 95 A N 1.343 124.164 122.820 0.002 0.000 2.332 95 A HA 0.642 4.962 4.320 -0.000 0.000 0.258 95 A C -2.488 175.098 177.584 0.002 0.000 1.087 95 A CA -1.321 50.717 52.037 0.003 0.000 0.802 95 A CB -0.575 18.427 19.000 0.003 0.000 1.042 95 A HN 0.577 nan 8.150 nan 0.000 0.489 96 P HA 0.362 nan 4.420 nan 0.000 0.271 96 P C 0.995 178.296 177.300 0.002 0.000 1.218 96 P CA 1.513 64.615 63.100 0.002 0.000 0.780 96 P CB 0.885 32.587 31.700 0.003 0.000 0.901 97 G N 0.779 109.580 108.800 0.001 0.000 2.317 97 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.227 97 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.227 97 G C 1.312 176.213 174.900 0.000 0.000 1.042 97 G CA 0.596 45.697 45.100 0.001 0.000 0.623 97 G HN 0.473 nan 8.290 nan 0.000 0.509 98 T N 0.492 115.046 114.554 0.000 0.000 2.502 98 T HA 0.312 4.662 4.350 -0.000 0.000 0.258 98 T C 2.056 176.756 174.700 -0.001 0.000 1.146 98 T CA 3.587 65.687 62.100 -0.000 0.000 1.208 98 T CB -0.716 68.151 68.868 -0.001 0.000 0.864 98 T HN 2.257 nan 8.240 nan 0.000 0.402 99 G N -0.802 107.997 108.800 -0.001 0.000 2.178 99 G HA2 0.137 4.097 3.960 -0.000 0.000 0.147 99 G HA3 0.137 4.097 3.960 -0.000 0.000 0.147 99 G C -1.412 173.486 174.900 -0.003 0.000 1.245 99 G CA -0.270 44.829 45.100 -0.002 0.000 1.275 99 G HN 0.668 nan 8.290 nan 0.000 0.491 100 V N 1.760 121.672 119.914 -0.003 0.000 2.610 100 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 100 V C -0.699 175.392 176.094 -0.005 0.000 1.067 100 V CA -0.478 61.819 62.300 -0.005 0.000 0.894 100 V CB 1.620 33.440 31.823 -0.006 0.000 1.015 100 V HN 1.150 nan 8.190 nan 0.000 0.432 101 I N 2.742 123.308 120.570 -0.006 0.000 2.502 101 I HA 0.947 5.117 4.170 -0.000 0.000 0.276 101 I C -0.147 175.966 176.117 -0.006 0.000 1.057 101 I CA -0.620 60.677 61.300 -0.005 0.000 1.163 101 I CB 0.844 38.841 38.000 -0.004 0.000 1.288 101 I HN 0.569 nan 8.210 nan 0.000 0.479 102 A N 3.512 126.328 122.820 -0.006 0.000 2.539 102 A HA 0.883 5.203 4.320 -0.000 0.000 0.296 102 A C 0.416 177.996 177.584 -0.005 0.000 1.073 102 A CA -0.140 51.892 52.037 -0.007 0.000 0.700 102 A CB 1.296 20.291 19.000 -0.009 0.000 1.296 102 A HN 0.777 nan 8.150 nan 0.000 0.405 103 G N 0.113 108.910 108.800 -0.005 0.000 2.326 103 G HA2 0.414 4.374 3.960 -0.000 0.000 0.232 103 G HA3 0.414 4.374 3.960 -0.000 0.000 0.232 103 G C 1.187 176.085 174.900 -0.003 0.000 1.559 103 G CA 1.064 46.162 45.100 -0.004 0.000 1.031 103 G HN 1.595 nan 8.290 nan 0.000 0.498 104 A N -1.868 120.951 122.820 -0.002 0.000 1.908 104 A HA 0.299 4.619 4.320 -0.000 0.000 0.217 104 A C 2.535 180.118 177.584 -0.002 0.000 1.378 104 A CA 1.491 53.528 52.037 -0.001 0.000 0.613 104 A CB -1.008 17.993 19.000 0.001 0.000 1.053 104 A HN 0.590 nan 8.150 nan 0.000 0.484 105 V N 1.910 121.823 119.914 -0.002 0.000 2.226 105 V HA -0.258 3.862 4.120 -0.000 0.000 0.254 105 V C 0.079 176.170 176.094 -0.005 0.000 1.065 105 V CA 3.065 65.364 62.300 -0.002 0.000 1.039 105 V CB -1.660 30.158 31.823 -0.008 0.000 0.653 105 V HN 0.570 nan 8.190 nan 0.000 0.450 106 P HA -0.252 nan 4.420 nan 0.000 0.211 106 P C 1.688 178.983 177.300 -0.008 0.000 1.179 106 P CA 2.179 65.273 63.100 -0.011 0.000 0.910 106 P CB -0.310 31.383 31.700 -0.012 0.000 0.785 107 R N 0.814 121.309 120.500 -0.008 0.000 2.162 107 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 107 R C 2.340 178.636 176.300 -0.006 0.000 1.129 107 R CA 2.712 58.808 56.100 -0.007 0.000 0.940 107 R CB -1.428 28.868 30.300 -0.005 0.000 0.875 107 R HN 0.089 nan 8.270 nan 0.000 0.437 108 A N 0.403 123.221 122.820 -0.003 0.000 2.104 108 A HA -0.186 4.134 4.320 -0.000 0.000 0.223 108 A C 2.130 179.712 177.584 -0.003 0.000 1.164 108 A CA 1.881 53.917 52.037 -0.001 0.000 0.659 108 A CB -0.467 18.535 19.000 0.003 0.000 0.808 108 A HN 0.539 nan 8.150 nan 0.000 0.465 109 I N -1.623 118.944 120.570 -0.005 0.000 3.039 109 I HA -0.044 4.126 4.170 -0.000 0.000 0.270 109 I C 2.225 178.332 176.117 -0.017 0.000 1.150 109 I CA 0.264 61.558 61.300 -0.010 0.000 1.448 109 I CB -0.179 37.817 38.000 -0.006 0.000 1.197 109 I HN 0.269 nan 8.210 nan 0.000 0.450 110 L N 0.849 122.063 121.223 -0.015 0.000 1.955 110 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 110 L C 2.477 179.336 176.870 -0.018 0.000 1.072 110 L CA 1.824 56.654 54.840 -0.017 0.000 0.755 110 L CB -0.784 41.266 42.059 -0.015 0.000 0.888 110 L HN 0.249 nan 8.230 nan 0.000 0.432 111 E N 0.207 120.399 120.200 -0.014 0.000 2.065 111 E HA -0.277 4.073 4.350 -0.000 0.000 0.201 111 E C 2.264 178.853 176.600 -0.019 0.000 1.016 111 E CA 1.488 57.881 56.400 -0.013 0.000 0.818 111 E CB -0.286 29.409 29.700 -0.008 0.000 0.749 111 E HN 0.449 nan 8.360 nan 0.000 0.453 112 L N 0.282 121.492 121.223 -0.022 0.000 2.131 112 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 112 L C 2.497 179.336 176.870 -0.053 0.000 1.092 112 L CA 0.735 55.555 54.840 -0.034 0.000 0.759 112 L CB -0.521 41.519 42.059 -0.031 0.000 0.903 112 L HN 0.146 nan 8.230 nan 0.000 0.435 113 A N -0.129 122.664 122.820 -0.044 0.000 2.178 113 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 113 A C 1.852 179.408 177.584 -0.047 0.000 1.157 113 A CA 1.177 53.184 52.037 -0.050 0.000 0.689 113 A CB -0.590 18.389 19.000 -0.035 0.000 0.787 113 A HN 0.597 nan 8.150 nan 0.000 0.465 114 G N -2.402 106.375 108.800 -0.038 0.000 2.159 114 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.227 114 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.227 114 G C 0.150 175.039 174.900 -0.019 0.000 0.986 114 G CA 0.022 45.104 45.100 -0.030 0.000 0.651 114 G HN 0.759 nan 8.290 nan 0.000 0.523 115 V N 0.874 120.777 119.914 -0.018 0.000 2.614 115 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 115 V C 1.422 177.511 176.094 -0.009 0.000 1.049 115 V CA 1.174 63.466 62.300 -0.012 0.000 1.038 115 V CB 1.455 33.270 31.823 -0.014 0.000 0.980 115 V HN 0.313 nan 8.190 nan 0.000 0.481 116 T N 1.311 115.861 114.554 -0.006 0.000 3.026 116 T HA 0.143 4.493 4.350 -0.000 0.000 0.245 116 T C 0.071 174.769 174.700 -0.004 0.000 1.004 116 T CA 0.265 62.362 62.100 -0.004 0.000 1.069 116 T CB 0.278 69.144 68.868 -0.002 0.000 1.005 116 T HN 0.694 nan 8.240 nan 0.000 0.472 117 D N 1.164 121.562 120.400 -0.004 0.000 2.473 117 D HA 0.558 5.198 4.640 -0.000 0.000 0.253 117 D C -1.209 175.088 176.300 -0.005 0.000 1.233 117 D CA -0.265 53.733 54.000 -0.003 0.000 0.908 117 D CB 2.172 42.971 40.800 -0.001 0.000 1.170 117 D HN 0.198 nan 8.370 nan 0.000 0.558 118 I N 0.997 121.563 120.570 -0.008 0.000 2.913 118 I HA 0.460 4.630 4.170 -0.000 0.000 0.302 118 I C -2.172 173.939 176.117 -0.011 0.000 1.246 118 I CA -0.659 60.634 61.300 -0.011 0.000 1.010 118 I CB 2.462 40.453 38.000 -0.015 0.000 1.259 118 I HN 0.255 nan 8.210 nan 0.000 0.434 119 L N 5.863 127.078 121.223 -0.014 0.000 2.372 119 L HA 0.665 5.005 4.340 -0.000 0.000 0.273 119 L C -0.542 176.319 176.870 -0.015 0.000 0.989 119 L CA -0.216 54.617 54.840 -0.012 0.000 0.841 119 L CB 1.804 43.857 42.059 -0.009 0.000 1.225 119 L HN 0.850 nan 8.230 nan 0.000 0.414 120 T N 0.043 114.589 114.554 -0.013 0.000 2.888 120 T HA 0.843 5.193 4.350 -0.000 0.000 0.288 120 T C -0.832 173.863 174.700 -0.009 0.000 1.063 120 T CA -0.802 61.290 62.100 -0.014 0.000 1.010 120 T CB 2.643 71.502 68.868 -0.014 0.000 1.214 120 T HN 0.320 nan 8.240 nan 0.000 0.533 121 K N 0.281 120.675 120.400 -0.008 0.000 2.583 121 K HA 0.320 4.640 4.320 -0.000 0.000 0.260 121 K C -1.925 174.672 176.600 -0.004 0.000 0.931 121 K CA -0.294 55.990 56.287 -0.005 0.000 0.849 121 K CB 1.601 34.099 32.500 -0.004 0.000 1.347 121 K HN 0.785 nan 8.250 nan 0.000 0.425 122 E N 5.419 125.618 120.200 -0.002 0.000 2.042 122 E HA 0.290 4.640 4.350 -0.000 0.000 0.260 122 E C 0.046 176.647 176.600 0.002 0.000 0.975 122 E CA -0.461 55.939 56.400 -0.000 0.000 0.799 122 E CB 0.661 30.359 29.700 -0.002 0.000 1.131 122 E HN 0.366 nan 8.360 nan 0.000 0.423 123 L N 1.102 122.328 121.223 0.005 0.000 2.859 123 L HA 0.434 4.774 4.340 -0.000 0.000 0.181 123 L C 1.455 178.330 176.870 0.009 0.000 1.196 123 L CA -0.103 54.740 54.840 0.006 0.000 1.062 123 L CB -0.455 41.608 42.059 0.006 0.000 1.961 123 L HN 0.769 nan 8.230 nan 0.000 0.507 124 G N 0.048 108.853 108.800 0.009 0.000 2.574 124 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 124 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 124 G C 0.066 174.971 174.900 0.009 0.000 1.300 124 G CA 0.211 45.318 45.100 0.011 0.000 0.944 124 G HN 0.797 nan 8.290 nan 0.000 0.551 125 S N -0.377 115.331 115.700 0.012 0.000 2.548 125 S HA 0.418 4.888 4.470 -0.000 0.000 0.277 125 S C 1.499 176.104 174.600 0.008 0.000 1.315 125 S CA 0.427 58.633 58.200 0.009 0.000 1.050 125 S CB 0.971 64.177 63.200 0.010 0.000 0.918 125 S HN 0.627 nan 8.310 nan 0.000 0.497 126 R N 2.462 122.964 120.500 0.003 0.000 2.276 126 R HA 0.092 4.432 4.340 -0.000 0.000 0.196 126 R C 0.641 176.937 176.300 -0.006 0.000 0.961 126 R CA -0.100 55.999 56.100 -0.001 0.000 1.024 126 R CB -0.237 30.062 30.300 -0.000 0.000 0.940 126 R HN 0.694 nan 8.270 nan 0.000 0.480 127 N N 2.412 121.108 118.700 -0.007 0.000 2.223 127 N HA -0.087 4.653 4.740 -0.000 0.000 0.271 127 N C -1.853 173.639 175.510 -0.030 0.000 1.315 127 N CA -0.571 52.471 53.050 -0.014 0.000 0.835 127 N CB 1.028 39.506 38.487 -0.016 0.000 1.066 127 N HN -0.109 nan 8.380 nan 0.000 0.486 128 P HA -0.241 nan 4.420 nan 0.000 0.218 128 P C 1.436 178.700 177.300 -0.060 0.000 1.165 128 P CA 1.454 64.541 63.100 -0.022 0.000 0.922 128 P CB 0.181 31.885 31.700 0.006 0.000 0.794 129 I N -1.133 119.391 120.570 -0.077 0.000 2.874 129 I HA -0.314 3.856 4.170 -0.000 0.000 0.093 129 I C 2.159 178.049 176.117 -0.378 0.000 0.944 129 I CA 1.347 62.525 61.300 -0.204 0.000 1.278 129 I CB -0.982 36.887 38.000 -0.219 0.000 1.100 129 I HN 0.041 nan 8.210 nan 0.000 0.456 130 N N 0.813 119.184 118.700 -0.549 0.000 1.887 130 N HA -0.313 4.427 4.740 -0.000 0.000 0.138 130 N C 1.557 176.803 175.510 -0.440 0.000 0.562 130 N CA 2.385 55.108 53.050 -0.545 0.000 0.831 130 N CB -0.787 37.703 38.487 0.005 0.000 0.819 130 N HN 0.391 nan 8.380 nan 0.000 1.287 131 I N 1.312 121.764 120.570 -0.196 0.000 2.290 131 I HA -0.290 3.880 4.170 -0.000 0.000 0.253 131 I C 2.443 178.474 176.117 -0.143 0.000 1.112 131 I CA 1.391 62.623 61.300 -0.113 0.000 1.377 131 I CB -1.557 36.404 38.000 -0.064 0.000 1.060 131 I HN 0.215 nan 8.210 nan 0.000 0.428 132 A N 0.431 123.132 122.820 -0.198 0.000 1.824 132 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 132 A C 2.045 179.569 177.584 -0.100 0.000 1.244 132 A CA 0.876 52.852 52.037 -0.100 0.000 0.604 132 A CB -1.225 17.766 19.000 -0.015 0.000 0.900 132 A HN 0.313 nan 8.150 nan 0.000 0.455 133 Y N 0.460 120.480 120.300 -0.466 0.000 2.425 133 Y HA -0.166 4.384 4.550 -0.000 0.000 0.285 133 Y C 2.725 178.268 175.900 -0.595 0.000 1.170 133 Y CA 0.255 57.990 58.100 -0.608 0.000 1.304 133 Y CB -1.634 36.215 38.460 -1.018 0.000 0.972 133 Y HN 0.360 nan 8.280 nan 0.000 0.558 134 A N -0.389 122.181 122.820 -0.416 0.000 1.855 134 A HA -0.107 4.213 4.320 -0.000 0.000 0.213 134 A C 2.411 179.984 177.584 -0.018 0.000 1.195 134 A CA 1.836 53.817 52.037 -0.094 0.000 0.610 134 A CB -1.048 17.942 19.000 -0.017 0.000 0.837 134 A HN 0.358 nan 8.150 nan 0.000 0.444 135 T N 0.304 114.832 114.554 -0.043 0.000 2.708 135 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 135 T C 1.980 176.676 174.700 -0.008 0.000 1.037 135 T CA 1.670 63.759 62.100 -0.019 0.000 1.146 135 T CB -0.280 68.574 68.868 -0.022 0.000 0.865 135 T HN 0.219 nan 8.240 nan 0.000 0.435 136 M N 1.135 120.730 119.600 -0.008 0.000 2.144 136 M HA -0.049 4.431 4.480 -0.000 0.000 0.260 136 M C 2.184 178.490 176.300 0.011 0.000 1.067 136 M CA 1.282 56.582 55.300 -0.000 0.000 1.095 136 M CB -0.995 31.602 32.600 -0.004 0.000 1.365 136 M HN 0.160 nan 8.290 nan 0.000 0.406 137 E N -0.339 119.879 120.200 0.029 0.000 2.299 137 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 137 E C 1.935 178.566 176.600 0.051 0.000 0.998 137 E CA 0.869 57.305 56.400 0.060 0.000 0.851 137 E CB 0.132 29.906 29.700 0.123 0.000 0.795 137 E HN 0.419 nan 8.360 nan 0.000 0.492 138 A N 1.156 123.997 122.820 0.033 0.000 1.840 138 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 138 A C 2.328 179.920 177.584 0.013 0.000 1.198 138 A CA 0.871 52.919 52.037 0.018 0.000 0.608 138 A CB -0.757 18.240 19.000 -0.005 0.000 0.839 138 A HN 0.225 nan 8.150 nan 0.000 0.443 139 L N -0.848 120.378 121.223 0.005 0.000 2.043 139 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 139 L C 2.237 179.122 176.870 0.025 0.000 1.075 139 L CA 1.381 56.226 54.840 0.008 0.000 0.752 139 L CB -0.527 41.532 42.059 -0.001 0.000 0.891 139 L HN 0.369 nan 8.230 nan 0.000 0.432 140 R N 0.694 121.210 120.500 0.025 0.000 4.739 140 R HA -0.028 4.312 4.340 -0.000 0.000 0.203 140 R C 0.348 176.675 176.300 0.045 0.000 2.125 140 R CA 0.307 56.425 56.100 0.031 0.000 1.743 140 R CB -0.108 30.209 30.300 0.028 0.000 1.271 140 R HN 0.421 nan 8.270 nan 0.000 0.746 141 Q N 0.373 120.209 119.800 0.060 0.000 1.576 141 Q HA 0.062 4.402 4.340 -0.000 0.000 0.149 141 Q C -1.280 174.811 176.000 0.151 0.000 0.767 141 Q CA -0.069 55.784 55.803 0.083 0.000 0.736 141 Q CB 0.338 29.124 28.738 0.079 0.000 1.231 141 Q HN 0.320 nan 8.270 nan 0.000 0.343 142 L N 1.894 123.211 121.223 0.156 0.000 2.334 142 L HA 0.566 4.906 4.340 -0.000 0.000 0.277 142 L C 0.051 177.025 176.870 0.173 0.000 1.075 142 L CA -0.270 54.763 54.840 0.323 0.000 0.804 142 L CB 0.731 42.906 42.059 0.193 0.000 1.174 142 L HN -0.062 nan 8.230 nan 0.000 0.438 143 R N 0.956 121.493 120.500 0.062 0.000 2.808 143 R HA 0.635 4.974 4.340 -0.000 0.000 0.272 143 R C -0.867 175.365 176.300 -0.112 0.000 0.995 143 R CA -0.782 55.273 56.100 -0.074 0.000 0.917 143 R CB 1.999 32.220 30.300 -0.132 0.000 1.217 143 R HN 0.646 nan 8.270 nan 0.000 0.471 144 T N -1.481 113.035 114.554 -0.063 0.000 2.950 144 T HA 0.298 4.648 4.350 -0.000 0.000 0.288 144 T C 1.048 175.716 174.700 -0.055 0.000 1.035 144 T CA -0.961 61.111 62.100 -0.048 0.000 1.028 144 T CB 2.033 70.892 68.868 -0.015 0.000 1.109 144 T HN 0.221 nan 8.240 nan 0.000 0.514 145 K N 0.688 121.063 120.400 -0.043 0.000 2.144 145 K HA -0.199 4.120 4.320 -0.000 0.000 0.209 145 K C 2.187 178.770 176.600 -0.029 0.000 1.047 145 K CA 1.836 58.102 56.287 -0.036 0.000 0.927 145 K CB -1.175 31.312 32.500 -0.022 0.000 0.716 145 K HN 0.786 nan 8.250 nan 0.000 0.454 146 A N 1.742 124.549 122.820 -0.023 0.000 1.827 146 A HA -0.230 4.090 4.320 -0.000 0.000 0.215 146 A C 1.817 179.388 177.584 -0.022 0.000 1.212 146 A CA 2.334 54.361 52.037 -0.017 0.000 0.624 146 A CB -1.103 17.890 19.000 -0.011 0.000 0.853 146 A HN 0.351 nan 8.150 nan 0.000 0.450 147 D N -0.712 119.674 120.400 -0.024 0.000 2.220 147 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 147 D C 1.761 178.041 176.300 -0.034 0.000 1.001 147 D CA 1.284 55.268 54.000 -0.026 0.000 0.875 147 D CB -0.409 40.374 40.800 -0.030 0.000 0.921 147 D HN 0.162 nan 8.370 nan 0.000 0.454 148 V N 0.684 120.572 119.914 -0.044 0.000 2.223 148 V HA -0.214 3.906 4.120 -0.000 0.000 0.244 148 V C 2.363 178.440 176.094 -0.029 0.000 1.045 148 V CA 1.645 63.918 62.300 -0.045 0.000 1.000 148 V CB -0.310 31.480 31.823 -0.054 0.000 0.635 148 V HN 0.125 nan 8.190 nan 0.000 0.445 149 E N 0.083 120.269 120.200 -0.024 0.000 2.023 149 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 149 E C 2.284 178.876 176.600 -0.013 0.000 1.003 149 E CA 1.300 57.690 56.400 -0.017 0.000 0.809 149 E CB -0.598 29.093 29.700 -0.013 0.000 0.755 149 E HN 0.390 nan 8.360 nan 0.000 0.449 150 R N 0.243 120.735 120.500 -0.012 0.000 2.316 150 R HA -0.165 4.175 4.340 -0.000 0.000 0.257 150 R C 2.141 178.436 176.300 -0.009 0.000 1.198 150 R CA 0.884 56.978 56.100 -0.009 0.000 1.026 150 R CB -0.215 30.080 30.300 -0.008 0.000 0.872 150 R HN 0.171 nan 8.270 nan 0.000 0.482 151 L N -0.794 120.423 121.223 -0.011 0.000 2.513 151 L HA 0.086 4.426 4.340 -0.000 0.000 0.222 151 L C 0.644 177.508 176.870 -0.009 0.000 1.096 151 L CA 0.313 55.147 54.840 -0.010 0.000 0.857 151 L CB 0.324 42.376 42.059 -0.012 0.000 1.026 151 L HN -0.012 nan 8.230 nan 0.000 0.469 152 R N -0.216 120.279 120.500 -0.010 0.000 3.472 152 R HA 0.157 4.497 4.340 -0.000 0.000 0.322 152 R C 0.372 176.668 176.300 -0.007 0.000 1.330 152 R CA -0.335 55.760 56.100 -0.008 0.000 1.387 152 R CB 0.513 30.807 30.300 -0.010 0.000 1.446 152 R HN -0.006 nan 8.270 nan 0.000 0.628 153 K N 0.172 120.568 120.400 -0.006 0.000 2.103 153 K HA 0.226 4.546 4.320 -0.000 0.000 0.215 153 K C 1.220 177.818 176.600 -0.004 0.000 1.027 153 K CA 0.871 57.155 56.287 -0.004 0.000 0.953 153 K CB 0.024 32.522 32.500 -0.004 0.000 0.904 153 K HN 0.451 nan 8.250 nan 0.000 0.454 154 G N 0.246 109.045 108.800 -0.003 0.000 2.761 154 G HA2 0.358 4.318 3.960 -0.000 0.000 0.230 154 G HA3 0.358 4.318 3.960 -0.000 0.000 0.230 154 G C -0.310 174.589 174.900 -0.002 0.000 1.659 154 G CA 0.423 45.522 45.100 -0.003 0.000 0.998 154 G HN 0.546 nan 8.290 nan 0.000 0.506 155 E N 0.000 120.199 120.200 -0.002 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440