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 2xuy_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 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 0.000 175.661 176.300 -1.066 0.000 2.045 5 D CA 0.000 53.699 54.000 -0.501 0.000 0.868 5 D CB 0.000 40.631 40.800 -0.282 0.000 0.688 6 F N 1.378 121.340 119.950 0.019 0.000 1.987 6 F HA 0.303 4.830 4.527 -0.000 0.000 0.218 6 F C 1.776 177.585 175.800 0.014 0.000 1.287 6 F CA -0.289 57.721 58.000 0.016 0.000 1.209 6 F CB 0.007 39.018 39.000 0.018 0.000 2.027 6 F HN 0.505 nan 8.300 nan 0.000 0.109 7 E N 0.285 120.652 120.200 0.279 0.000 2.378 7 E HA 0.162 4.512 4.350 -0.000 0.000 0.200 7 E C -0.636 176.033 176.600 0.116 0.000 0.882 7 E CA 0.528 57.013 56.400 0.141 0.000 1.061 7 E CB 0.528 30.291 29.700 0.105 0.000 1.049 7 E HN 0.297 nan 8.360 nan 0.000 0.494 8 E N 0.820 121.090 120.200 0.116 0.000 5.041 8 E HA -0.214 4.136 4.350 -0.000 0.000 0.185 8 E C -1.323 175.311 176.600 0.057 0.000 1.775 8 E CA 0.428 56.878 56.400 0.083 0.000 1.128 8 E CB -0.382 29.377 29.700 0.098 0.000 1.025 8 E HN 0.153 nan 8.360 nan 0.000 0.332 9 K N 4.891 125.316 120.400 0.042 0.000 2.413 9 K HA 0.363 4.683 4.320 -0.000 0.000 0.257 9 K C -0.255 176.362 176.600 0.029 0.000 0.946 9 K CA -0.735 55.571 56.287 0.032 0.000 0.823 9 K CB 1.171 33.685 32.500 0.024 0.000 1.109 9 K HN 0.453 nan 8.250 nan 0.000 0.427 10 M N 6.976 126.595 119.600 0.031 0.000 2.209 10 M HA 0.225 4.705 4.480 -0.000 0.000 0.355 10 M C -0.289 176.028 176.300 0.028 0.000 1.171 10 M CA -0.230 55.090 55.300 0.034 0.000 1.069 10 M CB 0.908 33.532 32.600 0.039 0.000 1.622 10 M HN 0.739 nan 8.290 nan 0.000 0.459 11 I N 3.612 124.199 120.570 0.029 0.000 4.809 11 I HA 0.008 4.178 4.170 -0.000 0.000 0.209 11 I C 0.561 176.698 176.117 0.033 0.000 0.969 11 I CA -0.148 61.164 61.300 0.021 0.000 1.498 11 I CB -0.151 37.852 38.000 0.005 0.000 1.359 11 I HN 0.597 nan 8.210 nan 0.000 0.433 12 L N 0.187 121.438 121.223 0.046 0.000 2.376 12 L HA 0.635 4.975 4.340 -0.000 0.000 0.267 12 L C -0.577 176.349 176.870 0.094 0.000 1.035 12 L CA -0.987 53.890 54.840 0.061 0.000 0.800 12 L CB 0.679 42.770 42.059 0.053 0.000 1.290 12 L HN 0.218 nan 8.230 nan 0.000 0.462 13 I N 0.471 121.099 120.570 0.097 0.000 2.686 13 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 13 I C -0.404 175.791 176.117 0.130 0.000 1.114 13 I CA -0.672 60.700 61.300 0.120 0.000 1.038 13 I CB 2.485 40.549 38.000 0.107 0.000 1.238 13 I HN 0.869 nan 8.210 nan 0.000 0.420 14 R N 4.039 124.630 120.500 0.152 0.000 2.799 14 R HA 0.662 5.002 4.340 -0.000 0.000 0.270 14 R C -1.354 175.005 176.300 0.099 0.000 1.010 14 R CA -1.099 55.072 56.100 0.119 0.000 0.916 14 R CB 2.345 32.708 30.300 0.105 0.000 1.228 14 R HN 0.572 nan 8.270 nan 0.000 0.469 15 R N 1.904 122.396 120.500 -0.014 0.000 2.371 15 R HA 0.219 4.559 4.340 -0.000 0.000 0.312 15 R C -0.846 175.347 176.300 -0.180 0.000 0.980 15 R CA -0.251 55.674 56.100 -0.292 0.000 0.867 15 R CB 1.514 31.515 30.300 -0.499 0.000 1.163 15 R HN 0.927 nan 8.270 nan 0.000 0.492 16 T N 0.509 114.974 114.554 -0.148 0.000 2.847 16 T HA 0.786 5.136 4.350 -0.000 0.000 0.279 16 T C -0.025 174.620 174.700 -0.092 0.000 0.984 16 T CA -0.548 61.511 62.100 -0.069 0.000 0.988 16 T CB 1.769 70.616 68.868 -0.035 0.000 1.040 16 T HN 0.585 nan 8.240 nan 0.000 0.528 17 A N 1.180 123.932 122.820 -0.114 0.000 2.589 17 A HA 0.720 5.040 4.320 -0.000 0.000 0.296 17 A C -0.428 177.029 177.584 -0.210 0.000 1.062 17 A CA -1.272 50.613 52.037 -0.254 0.000 0.686 17 A CB 1.429 20.197 19.000 -0.387 0.000 1.282 17 A HN 1.211 nan 8.150 nan 0.000 0.404 18 R N 1.457 121.812 120.500 -0.241 0.000 2.919 18 R HA 0.881 5.221 4.340 -0.000 0.000 0.260 18 R C -1.035 175.150 176.300 -0.192 0.000 1.067 18 R CA -0.857 55.143 56.100 -0.166 0.000 1.003 18 R CB 1.134 31.363 30.300 -0.119 0.000 1.192 18 R HN 0.545 nan 8.270 nan 0.000 0.488 19 M N 1.201 120.724 119.600 -0.128 0.000 2.598 19 M HA 0.373 4.853 4.480 -0.000 0.000 0.317 19 M C -0.609 175.642 176.300 -0.081 0.000 1.201 19 M CA -0.490 54.744 55.300 -0.110 0.000 0.971 19 M CB 1.630 34.183 32.600 -0.077 0.000 1.657 19 M HN 0.727 nan 8.290 nan 0.000 0.470 20 Q N 1.201 120.960 119.800 -0.068 0.000 2.327 20 Q HA 0.501 4.841 4.340 -0.000 0.000 0.265 20 Q C -1.577 174.403 176.000 -0.034 0.000 0.993 20 Q CA -0.422 55.354 55.803 -0.044 0.000 0.885 20 Q CB 2.209 30.922 28.738 -0.042 0.000 1.379 20 Q HN 0.901 nan 8.270 nan 0.000 0.408 21 A N 1.516 124.322 122.820 -0.023 0.000 2.592 21 A HA 0.340 4.660 4.320 -0.000 0.000 0.250 21 A C 1.193 178.770 177.584 -0.011 0.000 1.017 21 A CA 1.807 53.834 52.037 -0.015 0.000 0.794 21 A CB -0.833 18.161 19.000 -0.010 0.000 0.917 21 A HN 1.591 nan 8.150 nan 0.000 0.515 22 G N 1.041 109.836 108.800 -0.008 0.000 2.428 22 G HA2 0.433 4.393 3.960 -0.000 0.000 0.199 22 G HA3 0.433 4.393 3.960 -0.000 0.000 0.199 22 G C 1.182 176.083 174.900 0.002 0.000 1.005 22 G CA 0.686 45.786 45.100 -0.001 0.000 0.671 22 G HN 2.960 nan 8.290 nan 0.000 0.485 23 G N -0.377 108.417 108.800 -0.011 0.000 2.339 23 G HA2 0.559 4.519 3.960 -0.000 0.000 0.275 23 G HA3 0.559 4.519 3.960 -0.000 0.000 0.275 23 G C -0.836 174.027 174.900 -0.062 0.000 1.323 23 G CA 0.214 45.307 45.100 -0.011 0.000 0.927 23 G HN 1.105 nan 8.290 nan 0.000 0.486 24 R N -0.514 119.925 120.500 -0.101 0.000 2.668 24 R HA 0.856 5.196 4.340 -0.000 0.000 0.279 24 R C -0.469 175.552 176.300 -0.464 0.000 0.976 24 R CA -0.931 54.988 56.100 -0.302 0.000 0.978 24 R CB 2.189 32.229 30.300 -0.434 0.000 1.133 24 R HN 0.586 nan 8.270 nan 0.000 0.484 25 R N 1.575 121.751 120.500 -0.539 0.000 2.494 25 R HA 0.379 4.719 4.340 -0.000 0.000 0.305 25 R C -1.029 174.888 176.300 -0.637 0.000 0.959 25 R CA -0.423 55.449 56.100 -0.380 0.000 0.864 25 R CB 0.990 31.195 30.300 -0.158 0.000 1.159 25 R HN 0.514 nan 8.270 nan 0.000 0.446 26 F N 1.904 121.826 119.950 -0.046 0.000 2.272 26 F HA 0.627 5.154 4.527 -0.000 0.000 0.316 26 F C 0.447 176.179 175.800 -0.112 0.000 1.068 26 F CA -0.527 57.397 58.000 -0.126 0.000 1.114 26 F CB 0.605 39.489 39.000 -0.194 0.000 1.611 26 F HN 0.348 nan 8.300 nan 0.000 0.519 27 R N -0.376 120.105 120.500 -0.033 0.000 3.197 27 R HA 0.363 4.703 4.340 -0.000 0.000 0.261 27 R C -2.410 173.771 176.300 -0.198 0.000 1.015 27 R CA -0.542 55.558 56.100 -0.001 0.000 0.949 27 R CB 0.537 30.833 30.300 -0.006 0.000 1.256 27 R HN 0.440 nan 8.270 nan 0.000 0.514 28 F N 0.557 120.526 119.950 0.031 0.000 2.575 28 F HA 0.847 5.374 4.527 -0.000 0.000 0.330 28 F C 0.759 176.518 175.800 -0.069 0.000 1.056 28 F CA -0.356 57.647 58.000 0.006 0.000 0.964 28 F CB 2.697 41.700 39.000 0.004 0.000 1.258 28 F HN 0.578 nan 8.300 nan 0.000 0.484 29 G N 0.079 108.922 108.800 0.071 0.000 2.740 29 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 29 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 29 G C -2.181 172.649 174.900 -0.116 0.000 1.439 29 G CA -0.770 44.211 45.100 -0.198 0.000 1.066 29 G HN 0.829 nan 8.290 nan 0.000 0.527 30 A N 2.328 125.012 122.820 -0.227 0.000 2.386 30 A HA 0.775 5.095 4.320 -0.000 0.000 0.311 30 A C -1.005 176.659 177.584 0.135 0.000 1.068 30 A CA -0.680 51.365 52.037 0.014 0.000 0.743 30 A CB 1.901 20.918 19.000 0.027 0.000 1.258 30 A HN 1.000 nan 8.150 nan 0.000 0.429 31 L N 4.215 125.605 121.223 0.278 0.000 2.283 31 L HA 0.562 4.902 4.340 -0.000 0.000 0.281 31 L C -1.234 175.718 176.870 0.138 0.000 1.033 31 L CA -0.218 54.818 54.840 0.326 0.000 0.848 31 L CB 0.626 42.811 42.059 0.208 0.000 1.226 31 L HN 0.471 nan 8.230 nan 0.000 0.429 32 V N 5.638 125.622 119.914 0.117 0.000 2.532 32 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 32 V C 0.378 176.504 176.094 0.053 0.000 1.041 32 V CA -0.624 61.721 62.300 0.074 0.000 0.926 32 V CB 2.130 34.000 31.823 0.079 0.000 0.992 32 V HN 0.504 nan 8.190 nan 0.000 0.457 33 V N 4.232 124.164 119.914 0.030 0.000 2.975 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.318 33 V C -0.265 175.832 176.094 0.005 0.000 1.077 33 V CA -0.529 61.775 62.300 0.006 0.000 1.000 33 V CB 2.089 33.909 31.823 -0.006 0.000 1.066 33 V HN 0.657 nan 8.190 nan 0.000 0.452 34 V N 0.833 120.730 119.914 -0.029 0.000 3.000 34 V HA 0.957 5.077 4.120 -0.000 0.000 0.300 34 V C -0.350 175.681 176.094 -0.106 0.000 1.251 34 V CA 0.696 62.974 62.300 -0.036 0.000 0.972 34 V CB 1.844 33.642 31.823 -0.040 0.000 1.065 34 V HN 1.284 nan 8.190 nan 0.000 0.431 35 G N 3.686 112.460 108.800 -0.043 0.000 2.495 35 G HA2 0.546 4.506 3.960 -0.000 0.000 0.294 35 G HA3 0.546 4.506 3.960 -0.000 0.000 0.294 35 G C -0.895 174.072 174.900 0.110 0.000 1.397 35 G CA 0.332 45.403 45.100 -0.049 0.000 0.790 35 G HN 1.022 nan 8.290 nan 0.000 0.486 36 D N -2.527 117.951 120.400 0.129 0.000 2.480 36 D HA 0.175 4.815 4.640 -0.000 0.000 0.243 36 D C 1.048 177.404 176.300 0.093 0.000 1.120 36 D CA -0.157 53.949 54.000 0.175 0.000 0.835 36 D CB 0.434 41.393 40.800 0.265 0.000 1.204 36 D HN 0.567 nan 8.370 nan 0.000 0.513 37 R N -0.954 119.583 120.500 0.062 0.000 3.862 37 R HA -0.125 4.215 4.340 -0.000 0.000 0.398 37 R C 0.033 176.354 176.300 0.034 0.000 1.110 37 R CA 0.702 56.824 56.100 0.037 0.000 1.010 37 R CB -1.904 28.416 30.300 0.034 0.000 1.613 37 R HN 0.143 nan 8.270 nan 0.000 0.530 38 Q N -0.310 119.517 119.800 0.044 0.000 2.135 38 Q HA 0.267 4.607 4.340 -0.000 0.000 0.222 38 Q C 0.821 176.839 176.000 0.029 0.000 0.808 38 Q CA 0.937 56.761 55.803 0.035 0.000 1.049 38 Q CB 1.839 30.604 28.738 0.045 0.000 1.168 38 Q HN 0.537 nan 8.270 nan 0.000 0.483 39 G N 1.256 110.070 108.800 0.023 0.000 2.155 39 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.135 39 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.135 39 G C -0.182 174.720 174.900 0.003 0.000 1.023 39 G CA -0.685 44.420 45.100 0.009 0.000 0.688 39 G HN 0.105 nan 8.290 nan 0.000 0.499 40 R N -0.044 120.455 120.500 -0.001 0.000 2.539 40 R HA 0.553 4.892 4.340 -0.000 0.000 0.295 40 R C -0.263 175.974 176.300 -0.105 0.000 1.138 40 R CA -0.506 55.568 56.100 -0.043 0.000 0.936 40 R CB 2.314 32.599 30.300 -0.024 0.000 1.182 40 R HN 0.436 nan 8.270 nan 0.000 0.459 41 V N -0.462 119.387 119.914 -0.108 0.000 2.769 41 V HA 0.983 5.103 4.120 -0.000 0.000 0.312 41 V C 0.236 176.249 176.094 -0.135 0.000 1.061 41 V CA -0.903 61.325 62.300 -0.119 0.000 0.931 41 V CB 1.988 33.768 31.823 -0.071 0.000 1.010 41 V HN 0.749 nan 8.190 nan 0.000 0.433 42 G N 1.666 110.381 108.800 -0.141 0.000 2.619 42 G HA2 0.709 4.669 3.960 -0.000 0.000 0.296 42 G HA3 0.709 4.669 3.960 -0.000 0.000 0.296 42 G C -2.110 172.759 174.900 -0.053 0.000 1.334 42 G CA -0.822 44.214 45.100 -0.106 0.000 0.934 42 G HN 0.918 nan 8.290 nan 0.000 0.476 43 L N 0.774 121.990 121.223 -0.010 0.000 2.438 43 L HA 0.861 5.201 4.340 -0.000 0.000 0.270 43 L C 0.007 176.929 176.870 0.086 0.000 0.972 43 L CA -0.538 54.320 54.840 0.030 0.000 0.831 43 L CB 1.765 43.842 42.059 0.030 0.000 1.273 43 L HN 0.899 nan 8.230 nan 0.000 0.405 44 G N 3.372 112.235 108.800 0.106 0.000 2.617 44 G HA2 0.557 4.517 3.960 -0.000 0.000 0.306 44 G HA3 0.557 4.517 3.960 -0.000 0.000 0.306 44 G C -2.149 172.871 174.900 0.200 0.000 1.360 44 G CA -0.399 44.794 45.100 0.155 0.000 0.983 44 G HN 0.402 nan 8.290 nan 0.000 0.496 45 F N 2.550 122.475 119.950 -0.041 0.000 2.445 45 F HA 0.707 5.234 4.527 -0.000 0.000 0.348 45 F C 0.298 176.023 175.800 -0.126 0.000 1.125 45 F CA -1.002 56.962 58.000 -0.060 0.000 0.983 45 F CB 1.770 40.740 39.000 -0.049 0.000 1.198 45 F HN 0.630 nan 8.300 nan 0.000 0.436 46 G N 4.476 113.064 108.800 -0.354 0.000 2.400 46 G HA2 0.607 4.567 3.960 -0.000 0.000 0.333 46 G HA3 0.607 4.567 3.960 -0.000 0.000 0.333 46 G C -1.606 173.028 174.900 -0.444 0.000 1.143 46 G CA -0.852 44.077 45.100 -0.285 0.000 0.914 46 G HN 0.521 nan 8.290 nan 0.000 0.480 47 K N 0.031 120.272 120.400 -0.265 0.000 2.397 47 K HA 0.754 5.074 4.320 -0.000 0.000 0.253 47 K C -0.475 176.114 176.600 -0.019 0.000 0.932 47 K CA -0.305 55.876 56.287 -0.177 0.000 0.795 47 K CB 2.463 34.854 32.500 -0.181 0.000 1.159 47 K HN 0.780 nan 8.250 nan 0.000 0.424 48 A N 2.976 125.825 122.820 0.048 0.000 2.574 48 A HA 0.533 4.852 4.320 -0.000 0.000 0.297 48 A C -2.490 175.195 177.584 0.168 0.000 1.062 48 A CA -1.481 50.609 52.037 0.088 0.000 0.686 48 A CB 1.135 20.179 19.000 0.072 0.000 1.285 48 A HN 0.471 nan 8.150 nan 0.000 0.403 49 P HA -0.047 nan 4.420 nan 0.000 0.227 49 P C 0.016 177.490 177.300 0.289 0.000 1.145 49 P CA 1.539 64.790 63.100 0.250 0.000 0.769 49 P CB 0.362 32.156 31.700 0.156 0.000 0.769 50 E N -1.745 118.531 120.200 0.126 0.000 2.246 50 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 50 E C 0.868 177.337 176.600 -0.219 0.000 0.880 50 E CA -0.655 55.684 56.400 -0.102 0.000 0.762 50 E CB 0.996 30.650 29.700 -0.077 0.000 1.180 50 E HN -0.349 nan 8.360 nan 0.000 0.416 51 V N 5.884 125.445 119.914 -0.587 0.000 2.223 51 V HA -0.277 3.843 4.120 -0.000 0.000 0.253 51 V C -1.016 174.980 176.094 -0.163 0.000 1.061 51 V CA 2.499 64.569 62.300 -0.383 0.000 1.035 51 V CB -1.632 29.904 31.823 -0.479 0.000 0.653 51 V HN 0.680 nan 8.190 nan 0.000 0.454 52 P HA -0.205 nan 4.420 nan 0.000 0.216 52 P C 1.980 179.254 177.300 -0.043 0.000 1.167 52 P CA 1.817 64.869 63.100 -0.080 0.000 0.914 52 P CB -0.191 31.461 31.700 -0.080 0.000 0.793 53 L N -1.402 119.799 121.223 -0.037 0.000 1.989 53 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 53 L C 2.526 179.408 176.870 0.019 0.000 1.071 53 L CA 2.046 56.886 54.840 -0.000 0.000 0.749 53 L CB -1.737 40.329 42.059 0.012 0.000 0.890 53 L HN -0.018 nan 8.230 nan 0.000 0.431 54 A N 0.408 123.236 122.820 0.012 0.000 1.869 54 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 54 A C 2.313 179.910 177.584 0.022 0.000 1.203 54 A CA 2.512 54.562 52.037 0.021 0.000 0.638 54 A CB -1.156 17.862 19.000 0.030 0.000 0.831 54 A HN 0.244 nan 8.150 nan 0.000 0.450 55 V N -0.086 119.834 119.914 0.011 0.000 2.568 55 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 55 V C 2.696 178.819 176.094 0.049 0.000 1.072 55 V CA 2.176 64.490 62.300 0.024 0.000 1.084 55 V CB -0.801 31.025 31.823 0.006 0.000 0.676 55 V HN 0.603 nan 8.190 nan 0.000 0.469 56 Q N 0.833 120.660 119.800 0.045 0.000 1.946 56 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 56 Q C 2.335 178.399 176.000 0.106 0.000 0.979 56 Q CA 1.693 57.530 55.803 0.058 0.000 0.834 56 Q CB -0.301 28.456 28.738 0.033 0.000 0.899 56 Q HN 0.591 nan 8.270 nan 0.000 0.431 57 K N 0.320 120.795 120.400 0.126 0.000 2.077 57 K HA -0.216 4.103 4.320 -0.000 0.000 0.213 57 K C 2.057 178.859 176.600 0.335 0.000 1.051 57 K CA 1.614 58.031 56.287 0.218 0.000 0.929 57 K CB -0.385 32.282 32.500 0.279 0.000 0.715 57 K HN 0.265 nan 8.250 nan 0.000 0.451 58 A N 1.198 124.175 122.820 0.262 0.000 1.927 58 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 58 A C 2.445 180.183 177.584 0.256 0.000 1.185 58 A CA 2.238 54.430 52.037 0.258 0.000 0.639 58 A CB -1.378 17.698 19.000 0.127 0.000 0.820 58 A HN 0.504 nan 8.150 nan 0.000 0.451 59 G N -2.576 106.338 108.800 0.190 0.000 2.471 59 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 59 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 59 G C 1.464 176.483 174.900 0.200 0.000 1.125 59 G CA 1.231 46.429 45.100 0.163 0.000 0.775 59 G HN 0.591 nan 8.290 nan 0.000 0.548 60 Y N 0.544 120.858 120.300 0.025 0.000 2.269 60 Y HA 0.097 4.647 4.550 -0.000 0.000 0.294 60 Y C 2.309 178.161 175.900 -0.081 0.000 1.120 60 Y CA 0.147 58.204 58.100 -0.071 0.000 1.159 60 Y CB -0.385 37.961 38.460 -0.190 0.000 1.024 60 Y HN 0.273 nan 8.280 nan 0.000 0.532 61 Y N 0.001 120.215 120.300 -0.142 0.000 2.293 61 Y HA -0.072 4.478 4.550 -0.000 0.000 0.291 61 Y C 2.663 178.491 175.900 -0.120 0.000 1.137 61 Y CA 1.054 59.022 58.100 -0.220 0.000 1.202 61 Y CB -1.045 37.362 38.460 -0.089 0.000 0.990 61 Y HN 0.184 nan 8.280 nan 0.000 0.537 62 A N 1.128 124.020 122.820 0.121 0.000 1.834 62 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 62 A C 2.260 179.844 177.584 -0.001 0.000 1.203 62 A CA 2.160 54.236 52.037 0.066 0.000 0.621 62 A CB -0.809 18.236 19.000 0.076 0.000 0.841 62 A HN 0.431 nan 8.150 nan 0.000 0.446 63 R N -0.790 119.730 120.500 0.033 0.000 2.139 63 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 63 R C 2.444 178.750 176.300 0.009 0.000 1.145 63 R CA 1.569 57.697 56.100 0.046 0.000 0.976 63 R CB -0.407 30.026 30.300 0.221 0.000 0.866 63 R HN 0.669 nan 8.270 nan 0.000 0.449 64 R N 1.640 122.105 120.500 -0.058 0.000 2.080 64 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 64 R C 0.439 176.708 176.300 -0.052 0.000 1.137 64 R CA 1.853 57.896 56.100 -0.095 0.000 0.943 64 R CB -0.162 29.969 30.300 -0.281 0.000 0.846 64 R HN 0.103 nan 8.270 nan 0.000 0.431 65 N N 0.419 119.093 118.700 -0.043 0.000 2.485 65 N HA 0.237 4.977 4.740 -0.000 0.000 0.243 65 N C -1.146 174.332 175.510 -0.054 0.000 0.987 65 N CA -0.270 52.760 53.050 -0.033 0.000 0.940 65 N CB 0.798 39.279 38.487 -0.010 0.000 1.122 65 N HN 0.161 nan 8.380 nan 0.000 0.509 66 M N 1.954 121.515 119.600 -0.065 0.000 2.948 66 M HA 0.542 5.022 4.480 -0.000 0.000 0.278 66 M C -1.529 174.732 176.300 -0.065 0.000 1.293 66 M CA -1.248 53.997 55.300 -0.092 0.000 0.777 66 M CB 2.245 34.752 32.600 -0.156 0.000 1.713 66 M HN 0.228 nan 8.290 nan 0.000 0.444 67 V N 1.356 121.228 119.914 -0.070 0.000 2.852 67 V HA 0.327 4.447 4.120 -0.000 0.000 0.300 67 V C -1.524 174.546 176.094 -0.039 0.000 1.205 67 V CA -0.572 61.700 62.300 -0.047 0.000 0.940 67 V CB 2.231 34.027 31.823 -0.045 0.000 1.047 67 V HN 0.891 nan 8.190 nan 0.000 0.429 68 E N 5.232 125.419 120.200 -0.023 0.000 2.452 68 E HA 0.447 4.797 4.350 -0.000 0.000 0.261 68 E C -0.864 175.725 176.600 -0.020 0.000 0.987 68 E CA -0.304 56.087 56.400 -0.014 0.000 0.926 68 E CB 1.356 31.054 29.700 -0.004 0.000 0.934 68 E HN 0.505 nan 8.360 nan 0.000 0.452 69 V N 5.182 125.085 119.914 -0.019 0.000 2.443 69 V HA 0.256 4.376 4.120 -0.000 0.000 0.293 69 V C -1.980 174.100 176.094 -0.023 0.000 1.021 69 V CA -1.796 60.489 62.300 -0.025 0.000 0.848 69 V CB 1.809 33.614 31.823 -0.030 0.000 0.998 69 V HN 0.791 nan 8.190 nan 0.000 0.424 70 P HA 0.111 nan 4.420 nan 0.000 0.245 70 P C 0.217 177.496 177.300 -0.035 0.000 1.670 70 P CA 0.089 63.172 63.100 -0.028 0.000 1.146 70 P CB 0.165 31.845 31.700 -0.033 0.000 1.954 71 L N 1.033 122.241 121.223 -0.024 0.000 2.371 71 L HA 0.054 4.394 4.340 -0.000 0.000 0.234 71 L C 1.179 178.037 176.870 -0.020 0.000 1.230 71 L CA 0.642 55.468 54.840 -0.023 0.000 0.825 71 L CB -0.096 41.955 42.059 -0.013 0.000 1.157 71 L HN 0.274 nan 8.230 nan 0.000 0.565 72 Q N 0.798 120.589 119.800 -0.016 0.000 4.091 72 Q HA 0.119 4.459 4.340 -0.000 0.000 0.152 72 Q C -0.997 174.999 176.000 -0.007 0.000 0.856 72 Q CA -0.154 55.642 55.803 -0.011 0.000 0.802 72 Q CB 0.079 28.809 28.738 -0.014 0.000 1.506 72 Q HN 0.707 nan 8.270 nan 0.000 0.468 73 N N 0.915 119.612 118.700 -0.004 0.000 2.780 73 N HA -0.207 4.533 4.740 -0.000 0.000 0.248 73 N C 0.201 175.709 175.510 -0.003 0.000 1.102 73 N CA 0.602 53.651 53.050 -0.002 0.000 0.697 73 N CB -0.710 37.777 38.487 -0.000 0.000 1.028 73 N HN 0.927 nan 8.380 nan 0.000 0.554 74 G N -0.740 108.057 108.800 -0.005 0.000 2.182 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 74 G C -0.126 174.768 174.900 -0.010 0.000 1.042 74 G CA 0.826 45.922 45.100 -0.006 0.000 0.775 74 G HN 0.526 nan 8.290 nan 0.000 0.501 75 T N -0.740 113.805 114.554 -0.015 0.000 2.885 75 T HA 0.540 4.890 4.350 -0.000 0.000 0.322 75 T C 0.067 174.746 174.700 -0.035 0.000 1.387 75 T CA -0.144 61.944 62.100 -0.021 0.000 1.041 75 T CB 1.594 70.454 68.868 -0.014 0.000 1.287 75 T HN 0.917 nan 8.240 nan 0.000 0.491 76 I N 5.493 126.033 120.570 -0.050 0.000 2.692 76 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 76 I C -0.973 175.086 176.117 -0.096 0.000 1.159 76 I CA -2.041 59.203 61.300 -0.093 0.000 1.423 76 I CB 1.614 39.547 38.000 -0.111 0.000 1.380 76 I HN 0.529 nan 8.210 nan 0.000 0.580 77 P HA -0.190 nan 4.420 nan 0.000 0.214 77 P C -0.132 177.152 177.300 -0.025 0.000 1.163 77 P CA 1.904 64.953 63.100 -0.085 0.000 0.889 77 P CB 0.073 31.711 31.700 -0.103 0.000 0.790 78 H N -1.258 117.812 119.070 0.001 0.000 4.179 78 H HA 0.686 5.242 4.556 -0.000 0.000 0.413 78 H C -0.696 174.633 175.328 0.002 0.000 1.368 78 H CA -0.852 55.197 56.048 0.002 0.000 1.046 78 H CB -0.119 29.644 29.762 0.002 0.000 0.902 78 H HN -0.107 nan 8.280 nan 0.000 0.774 79 E N 0.350 120.771 120.200 0.368 0.000 2.304 79 E HA 0.540 4.890 4.350 -0.000 0.000 0.277 79 E C -1.071 175.681 176.600 0.254 0.000 0.898 79 E CA -0.719 55.797 56.400 0.194 0.000 0.764 79 E CB 2.511 32.273 29.700 0.104 0.000 1.216 79 E HN 0.770 nan 8.360 nan 0.000 0.419 80 I N -2.293 118.366 120.570 0.148 0.000 3.264 80 I HA 0.764 4.934 4.170 -0.000 0.000 0.315 80 I C -1.044 175.114 176.117 0.068 0.000 1.154 80 I CA -1.116 60.261 61.300 0.128 0.000 0.962 80 I CB 2.667 40.753 38.000 0.143 0.000 1.265 80 I HN 0.410 nan 8.210 nan 0.000 0.463 81 E N 1.349 121.584 120.200 0.058 0.000 2.307 81 E HA 0.604 4.954 4.350 -0.000 0.000 0.280 81 E C -1.816 174.811 176.600 0.046 0.000 0.900 81 E CA -0.602 55.824 56.400 0.043 0.000 0.790 81 E CB 3.104 32.825 29.700 0.035 0.000 1.261 81 E HN 0.448 nan 8.360 nan 0.000 0.405 82 V N 2.914 122.857 119.914 0.048 0.000 2.638 82 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 82 V C -0.566 175.576 176.094 0.079 0.000 1.052 82 V CA -0.693 61.643 62.300 0.061 0.000 0.885 82 V CB 2.134 33.992 31.823 0.059 0.000 0.999 82 V HN 0.612 nan 8.190 nan 0.000 0.424 83 E N 3.180 123.434 120.200 0.089 0.000 2.191 83 E HA 0.544 4.894 4.350 -0.000 0.000 0.274 83 E C -1.652 175.059 176.600 0.186 0.000 0.948 83 E CA -0.584 55.878 56.400 0.102 0.000 0.802 83 E CB 2.637 32.368 29.700 0.051 0.000 1.137 83 E HN 0.503 nan 8.360 nan 0.000 0.397 84 F N 2.407 122.365 119.950 0.013 0.000 3.090 84 F HA 0.406 4.933 4.527 -0.000 0.000 0.381 84 F C 0.219 176.030 175.800 0.018 0.000 1.231 84 F CA 0.353 58.365 58.000 0.019 0.000 1.177 84 F CB 0.429 39.457 39.000 0.047 0.000 1.598 84 F HN 0.698 nan 8.300 nan 0.000 0.589 85 G N 3.443 111.974 108.800 -0.449 0.000 2.527 85 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.262 85 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.262 85 G C 0.675 175.483 174.900 -0.153 0.000 1.153 85 G CA 0.072 44.946 45.100 -0.378 0.000 0.954 85 G HN 1.537 nan 8.290 nan 0.000 0.552 86 A N -0.176 122.584 122.820 -0.101 0.000 2.275 86 A HA 0.653 4.973 4.320 -0.000 0.000 0.212 86 A C 1.184 178.765 177.584 -0.005 0.000 1.201 86 A CA 1.623 53.633 52.037 -0.045 0.000 0.843 86 A CB -0.105 18.870 19.000 -0.041 0.000 0.873 86 A HN 1.436 nan 8.150 nan 0.000 0.492 87 S N 0.496 116.214 115.700 0.029 0.000 2.499 87 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 87 S C -0.231 174.416 174.600 0.077 0.000 1.219 87 S CA -0.495 57.744 58.200 0.065 0.000 1.062 87 S CB 1.296 64.572 63.200 0.127 0.000 0.978 87 S HN 0.454 nan 8.310 nan 0.000 0.489 88 K N 3.054 123.486 120.400 0.053 0.000 2.426 88 K HA 0.578 4.898 4.320 -0.000 0.000 0.254 88 K C -1.548 175.077 176.600 0.042 0.000 0.936 88 K CA -0.529 55.789 56.287 0.051 0.000 0.801 88 K CB 1.150 33.670 32.500 0.033 0.000 1.139 88 K HN 0.647 nan 8.250 nan 0.000 0.424 89 I N 4.701 125.298 120.570 0.046 0.000 2.433 89 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 89 I C -1.277 174.856 176.117 0.027 0.000 1.001 89 I CA -1.012 60.307 61.300 0.032 0.000 1.119 89 I CB 1.764 39.782 38.000 0.029 0.000 1.289 89 I HN 0.358 nan 8.210 nan 0.000 0.438 90 V N 7.806 127.732 119.914 0.021 0.000 2.495 90 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 90 V C -0.471 175.633 176.094 0.016 0.000 1.031 90 V CA -0.665 61.647 62.300 0.021 0.000 0.871 90 V CB 1.840 33.674 31.823 0.019 0.000 0.988 90 V HN 0.446 nan 8.190 nan 0.000 0.432 91 L N 4.457 125.691 121.223 0.020 0.000 2.365 91 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 91 L C -0.365 176.517 176.870 0.021 0.000 1.000 91 L CA -0.514 54.333 54.840 0.012 0.000 0.819 91 L CB 1.976 44.035 42.059 -0.000 0.000 1.284 91 L HN 0.629 nan 8.230 nan 0.000 0.418 92 K N 5.373 125.782 120.400 0.014 0.000 2.604 92 K HA 0.388 4.708 4.320 -0.000 0.000 0.247 92 K C -2.475 174.130 176.600 0.010 0.000 0.956 92 K CA -1.606 54.692 56.287 0.018 0.000 0.896 92 K CB 2.172 34.682 32.500 0.018 0.000 1.131 92 K HN 0.264 nan 8.250 nan 0.000 0.440 93 P HA -0.106 nan 4.420 nan 0.000 0.266 93 P C -1.022 176.280 177.300 0.004 0.000 1.180 93 P CA 0.191 63.292 63.100 0.001 0.000 0.765 93 P CB 0.879 32.582 31.700 0.005 0.000 0.806 94 A N 2.295 125.115 122.820 0.000 0.000 2.413 94 A HA 0.704 5.024 4.320 -0.000 0.000 0.307 94 A C -0.306 177.279 177.584 0.002 0.000 1.087 94 A CA -0.675 51.363 52.037 0.002 0.000 0.750 94 A CB 1.508 20.509 19.000 0.001 0.000 1.296 94 A HN 0.595 nan 8.150 nan 0.000 0.423 95 A N 1.991 124.813 122.820 0.003 0.000 2.388 95 A HA 0.634 4.954 4.320 -0.000 0.000 0.257 95 A C -2.372 175.214 177.584 0.002 0.000 1.095 95 A CA -1.253 50.786 52.037 0.003 0.000 0.791 95 A CB -0.713 18.289 19.000 0.004 0.000 1.029 95 A HN 0.571 nan 8.150 nan 0.000 0.489 96 P HA 0.032 nan 4.420 nan 0.000 0.266 96 P C 0.886 178.187 177.300 0.002 0.000 1.162 96 P CA 2.359 65.460 63.100 0.002 0.000 0.758 96 P CB 0.255 31.956 31.700 0.002 0.000 0.774 97 G N 1.954 110.755 108.800 0.002 0.000 2.371 97 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 97 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 97 G C 0.705 175.606 174.900 0.002 0.000 1.014 97 G CA 0.555 45.656 45.100 0.002 0.000 1.097 97 G HN 0.517 nan 8.290 nan 0.000 0.512 98 T N -0.770 113.784 114.554 0.001 0.000 3.114 98 T HA 0.548 4.898 4.350 -0.000 0.000 0.240 98 T C 1.433 176.134 174.700 0.001 0.000 0.983 98 T CA 1.506 63.606 62.100 0.001 0.000 1.151 98 T CB 0.334 69.203 68.868 0.001 0.000 0.974 98 T HN 2.220 nan 8.240 nan 0.000 0.442 99 G N 1.289 110.089 108.800 0.000 0.000 2.619 99 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 99 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 99 G C -0.409 174.491 174.900 -0.001 0.000 1.256 99 G CA -0.618 44.482 45.100 0.000 0.000 0.826 99 G HN 0.994 nan 8.290 nan 0.000 0.619 100 V N 0.103 120.017 119.914 -0.001 0.000 2.415 100 V HA 0.635 4.755 4.120 -0.000 0.000 0.267 100 V C 0.870 176.963 176.094 -0.001 0.000 1.042 100 V CA -0.559 61.740 62.300 -0.002 0.000 1.000 100 V CB 0.785 32.606 31.823 -0.003 0.000 1.015 100 V HN 1.652 nan 8.190 nan 0.000 0.478 101 I N 3.632 124.201 120.570 -0.001 0.000 2.355 101 I HA 1.001 5.171 4.170 -0.000 0.000 0.288 101 I C -0.225 175.891 176.117 -0.001 0.000 0.999 101 I CA -0.458 60.842 61.300 -0.000 0.000 1.163 101 I CB 0.509 38.509 38.000 0.001 0.000 1.316 101 I HN 1.054 nan 8.210 nan 0.000 0.454 102 A N 4.115 126.934 122.820 -0.002 0.000 2.456 102 A HA 0.747 5.067 4.320 -0.000 0.000 0.294 102 A C -0.125 177.457 177.584 -0.003 0.000 1.057 102 A CA -0.280 51.755 52.037 -0.002 0.000 0.623 102 A CB 0.205 19.202 19.000 -0.004 0.000 1.338 102 A HN 1.171 nan 8.150 nan 0.000 0.464 103 G N -1.326 107.472 108.800 -0.004 0.000 2.683 103 G HA2 0.557 4.517 3.960 -0.000 0.000 0.260 103 G HA3 0.557 4.517 3.960 -0.000 0.000 0.260 103 G C 1.152 176.048 174.900 -0.006 0.000 1.238 103 G CA 0.521 45.618 45.100 -0.005 0.000 0.934 103 G HN 1.952 nan 8.290 nan 0.000 0.534 104 A N -0.929 121.887 122.820 -0.006 0.000 1.968 104 A HA 0.107 4.427 4.320 -0.000 0.000 0.217 104 A C 2.442 180.020 177.584 -0.010 0.000 1.169 104 A CA 1.644 53.677 52.037 -0.006 0.000 0.638 104 A CB -0.367 18.631 19.000 -0.003 0.000 0.812 104 A HN 0.440 nan 8.150 nan 0.000 0.446 105 V N 1.150 121.055 119.914 -0.016 0.000 2.239 105 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 105 V C -0.039 176.039 176.094 -0.028 0.000 1.038 105 V CA 2.102 64.386 62.300 -0.026 0.000 1.002 105 V CB -1.359 30.442 31.823 -0.037 0.000 0.641 105 V HN 0.415 nan 8.190 nan 0.000 0.449 106 P HA -0.269 nan 4.420 nan 0.000 0.217 106 P C 1.622 178.911 177.300 -0.019 0.000 1.151 106 P CA 1.965 65.051 63.100 -0.023 0.000 0.849 106 P CB -0.165 31.525 31.700 -0.016 0.000 0.787 107 R N 0.732 121.223 120.500 -0.014 0.000 2.088 107 R HA -0.163 4.176 4.340 -0.000 0.000 0.232 107 R C 2.392 178.686 176.300 -0.011 0.000 1.136 107 R CA 2.215 58.308 56.100 -0.011 0.000 0.926 107 R CB -1.343 28.953 30.300 -0.007 0.000 0.837 107 R HN 0.030 nan 8.270 nan 0.000 0.429 108 A N 1.381 124.194 122.820 -0.011 0.000 1.929 108 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 108 A C 2.301 179.877 177.584 -0.013 0.000 1.211 108 A CA 2.265 54.296 52.037 -0.009 0.000 0.657 108 A CB -0.826 18.168 19.000 -0.010 0.000 0.827 108 A HN 0.522 nan 8.150 nan 0.000 0.462 109 I N -0.798 119.759 120.570 -0.021 0.000 2.163 109 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 109 I C 2.478 178.581 176.117 -0.023 0.000 1.081 109 I CA 1.273 62.557 61.300 -0.027 0.000 1.353 109 I CB -0.482 37.497 38.000 -0.035 0.000 1.054 109 I HN 0.316 nan 8.210 nan 0.000 0.407 110 L N 0.437 121.648 121.223 -0.020 0.000 2.017 110 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 110 L C 2.548 179.411 176.870 -0.012 0.000 1.073 110 L CA 1.557 56.387 54.840 -0.018 0.000 0.745 110 L CB -0.759 41.291 42.059 -0.016 0.000 0.894 110 L HN 0.275 nan 8.230 nan 0.000 0.432 111 E N 0.354 120.549 120.200 -0.007 0.000 2.058 111 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 111 E C 2.276 178.878 176.600 0.002 0.000 0.997 111 E CA 1.175 57.574 56.400 -0.001 0.000 0.801 111 E CB -0.192 29.509 29.700 0.002 0.000 0.746 111 E HN 0.479 nan 8.360 nan 0.000 0.450 112 L N 0.193 121.416 121.223 0.000 0.000 2.362 112 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 112 L C 2.317 179.185 176.870 -0.003 0.000 1.134 112 L CA 0.431 55.274 54.840 0.004 0.000 0.807 112 L CB -0.307 41.752 42.059 -0.000 0.000 0.927 112 L HN 0.135 nan 8.230 nan 0.000 0.447 113 A N -0.359 122.454 122.820 -0.011 0.000 2.072 113 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 113 A C 1.673 179.254 177.584 -0.004 0.000 1.156 113 A CA 0.934 52.961 52.037 -0.016 0.000 0.701 113 A CB -0.116 18.870 19.000 -0.024 0.000 0.816 113 A HN 0.476 nan 8.150 nan 0.000 0.458 114 G N -1.322 107.478 108.800 0.000 0.000 2.151 114 G HA2 -0.085 3.874 3.960 -0.000 0.000 0.156 114 G HA3 -0.085 3.874 3.960 -0.000 0.000 0.156 114 G C -0.076 174.823 174.900 -0.001 0.000 1.017 114 G CA -0.152 44.951 45.100 0.005 0.000 0.686 114 G HN 0.778 nan 8.290 nan 0.000 0.503 115 V N 0.537 120.447 119.914 -0.006 0.000 2.607 115 V HA 0.615 4.735 4.120 -0.000 0.000 0.289 115 V C 1.384 177.475 176.094 -0.005 0.000 1.053 115 V CA 0.679 62.974 62.300 -0.009 0.000 0.996 115 V CB 1.314 33.129 31.823 -0.013 0.000 0.995 115 V HN 0.354 nan 8.190 nan 0.000 0.476 116 T N 1.224 115.775 114.554 -0.005 0.000 3.234 116 T HA 0.144 4.493 4.350 -0.000 0.000 0.235 116 T C 0.040 174.738 174.700 -0.003 0.000 0.971 116 T CA 0.267 62.366 62.100 -0.002 0.000 1.292 116 T CB 0.222 69.090 68.868 -0.001 0.000 0.994 116 T HN 0.789 nan 8.240 nan 0.000 0.412 117 D N 0.845 121.242 120.400 -0.004 0.000 2.505 117 D HA 0.628 5.267 4.640 -0.000 0.000 0.249 117 D C -1.218 175.079 176.300 -0.005 0.000 1.082 117 D CA -0.381 53.617 54.000 -0.003 0.000 0.839 117 D CB 2.839 43.638 40.800 -0.002 0.000 1.317 117 D HN 0.201 nan 8.370 nan 0.000 0.497 118 I N 0.945 121.512 120.570 -0.004 0.000 2.758 118 I HA 0.118 4.288 4.170 -0.000 0.000 0.283 118 I C -2.127 173.988 176.117 -0.002 0.000 1.566 118 I CA -0.336 60.961 61.300 -0.006 0.000 1.084 118 I CB 1.255 39.248 38.000 -0.011 0.000 1.469 118 I HN 0.345 nan 8.210 nan 0.000 0.422 119 L N 7.080 128.304 121.223 0.000 0.000 2.276 119 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 119 L C -0.044 176.828 176.870 0.003 0.000 1.061 119 L CA -0.368 54.473 54.840 0.003 0.000 0.807 119 L CB 1.261 43.323 42.059 0.005 0.000 1.177 119 L HN 0.772 nan 8.230 nan 0.000 0.429 120 T N 0.163 114.719 114.554 0.003 0.000 2.900 120 T HA 0.677 5.027 4.350 -0.000 0.000 0.303 120 T C -0.792 173.911 174.700 0.004 0.000 1.142 120 T CA -0.998 61.104 62.100 0.004 0.000 1.007 120 T CB 2.953 71.821 68.868 0.000 0.000 1.156 120 T HN 0.360 nan 8.240 nan 0.000 0.490 121 K N 0.566 120.970 120.400 0.007 0.000 2.498 121 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 121 K C -1.196 175.409 176.600 0.008 0.000 0.933 121 K CA -0.461 55.830 56.287 0.007 0.000 0.806 121 K CB 2.059 34.564 32.500 0.008 0.000 1.301 121 K HN 0.754 nan 8.250 nan 0.000 0.432 122 E N 3.431 123.635 120.200 0.007 0.000 2.227 122 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 122 E C -0.617 175.989 176.600 0.010 0.000 1.015 122 E CA -0.613 55.792 56.400 0.009 0.000 0.823 122 E CB 1.188 30.891 29.700 0.005 0.000 1.081 122 E HN 0.350 nan 8.360 nan 0.000 0.396 123 L N 1.599 122.831 121.223 0.014 0.000 2.409 123 L HA 0.595 4.935 4.340 -0.000 0.000 0.262 123 L C 0.395 177.273 176.870 0.013 0.000 0.992 123 L CA -0.611 54.236 54.840 0.012 0.000 0.817 123 L CB 2.049 44.115 42.059 0.013 0.000 1.350 123 L HN 0.863 nan 8.230 nan 0.000 0.411 124 G N 1.181 109.986 108.800 0.008 0.000 2.693 124 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.226 124 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.226 124 G C -0.139 174.764 174.900 0.005 0.000 1.354 124 G CA -0.131 44.972 45.100 0.006 0.000 0.873 124 G HN 0.862 nan 8.290 nan 0.000 0.562 125 S N -0.246 115.455 115.700 0.002 0.000 2.931 125 S HA 0.047 4.517 4.470 -0.000 0.000 0.342 125 S C 1.573 176.177 174.600 0.007 0.000 1.220 125 S CA 1.207 59.407 58.200 0.001 0.000 1.045 125 S CB 0.022 63.219 63.200 -0.004 0.000 0.758 125 S HN 0.706 nan 8.310 nan 0.000 0.508 126 R N 3.253 123.754 120.500 0.001 0.000 2.363 126 R HA 0.103 4.443 4.340 -0.000 0.000 0.236 126 R C 0.487 176.782 176.300 -0.008 0.000 0.966 126 R CA -0.264 55.835 56.100 -0.001 0.000 1.100 126 R CB -0.302 29.997 30.300 -0.002 0.000 1.125 126 R HN 0.585 nan 8.270 nan 0.000 0.514 127 N N 2.552 121.247 118.700 -0.008 0.000 2.417 127 N HA -0.035 4.705 4.740 -0.000 0.000 0.272 127 N C -1.827 173.657 175.510 -0.043 0.000 1.304 127 N CA -1.205 51.832 53.050 -0.022 0.000 0.906 127 N CB 1.176 39.653 38.487 -0.018 0.000 1.135 127 N HN -0.078 nan 8.380 nan 0.000 0.483 128 P HA -0.202 nan 4.420 nan 0.000 0.214 128 P C 1.644 178.840 177.300 -0.174 0.000 1.169 128 P CA 1.348 64.392 63.100 -0.092 0.000 0.908 128 P CB 0.215 31.870 31.700 -0.076 0.000 0.791 129 I N -0.926 119.499 120.570 -0.241 0.000 2.094 129 I HA -0.402 3.768 4.170 -0.000 0.000 0.236 129 I C 2.093 177.935 176.117 -0.459 0.000 1.016 129 I CA 1.994 63.021 61.300 -0.455 0.000 1.294 129 I CB -0.988 36.742 38.000 -0.450 0.000 1.006 129 I HN 0.026 nan 8.210 nan 0.000 0.397 130 N N 0.761 119.380 118.700 -0.134 0.000 2.058 130 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 130 N C 1.794 177.357 175.510 0.089 0.000 1.037 130 N CA 1.360 54.509 53.050 0.164 0.000 0.848 130 N CB -0.430 38.217 38.487 0.266 0.000 1.021 130 N HN 0.247 nan 8.380 nan 0.000 0.422 131 I N 1.620 122.194 120.570 0.006 0.000 2.151 131 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 131 I C 2.342 178.423 176.117 -0.060 0.000 1.080 131 I CA 0.912 62.209 61.300 -0.005 0.000 1.339 131 I CB -1.668 36.317 38.000 -0.025 0.000 1.039 131 I HN 0.039 nan 8.210 nan 0.000 0.409 132 A N 0.289 123.016 122.820 -0.155 0.000 1.865 132 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 132 A C 2.272 179.761 177.584 -0.158 0.000 1.191 132 A CA 1.563 53.486 52.037 -0.191 0.000 0.623 132 A CB -1.102 17.715 19.000 -0.306 0.000 0.826 132 A HN 0.339 nan 8.150 nan 0.000 0.444 133 Y N -0.097 120.047 120.300 -0.260 0.000 2.081 133 Y HA -0.188 4.362 4.550 -0.000 0.000 0.280 133 Y C 3.064 178.715 175.900 -0.414 0.000 1.163 133 Y CA 0.483 58.307 58.100 -0.459 0.000 1.135 133 Y CB -1.363 36.501 38.460 -0.993 0.000 0.970 133 Y HN 0.346 nan 8.280 nan 0.000 0.498 134 A N -0.350 122.400 122.820 -0.118 0.000 1.940 134 A HA -0.289 4.030 4.320 -0.000 0.000 0.221 134 A C 2.351 179.924 177.584 -0.018 0.000 1.190 134 A CA 2.797 54.831 52.037 -0.005 0.000 0.647 134 A CB -1.339 17.729 19.000 0.113 0.000 0.821 134 A HN 0.499 nan 8.150 nan 0.000 0.457 135 T N -0.080 114.456 114.554 -0.029 0.000 2.777 135 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 135 T C 1.962 176.640 174.700 -0.036 0.000 1.040 135 T CA 1.536 63.619 62.100 -0.027 0.000 1.141 135 T CB -0.263 68.584 68.868 -0.035 0.000 0.868 135 T HN 0.325 nan 8.240 nan 0.000 0.444 136 M N 1.479 121.052 119.600 -0.044 0.000 2.443 136 M HA -0.071 4.409 4.480 -0.000 0.000 0.267 136 M C 2.315 178.583 176.300 -0.054 0.000 1.069 136 M CA 1.496 56.767 55.300 -0.047 0.000 1.085 136 M CB -1.504 31.070 32.600 -0.043 0.000 1.243 136 M HN 0.065 nan 8.290 nan 0.000 0.464 137 E N 0.315 120.467 120.200 -0.079 0.000 2.271 137 E HA -0.220 4.130 4.350 -0.000 0.000 0.209 137 E C 1.916 178.503 176.600 -0.022 0.000 1.046 137 E CA 1.689 58.054 56.400 -0.059 0.000 0.840 137 E CB -0.520 29.141 29.700 -0.065 0.000 0.738 137 E HN 0.541 nan 8.360 nan 0.000 0.470 138 A N 0.796 123.607 122.820 -0.016 0.000 1.829 138 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 138 A C 2.475 180.052 177.584 -0.011 0.000 1.207 138 A CA 1.717 53.754 52.037 -0.000 0.000 0.622 138 A CB -1.068 17.929 19.000 -0.004 0.000 0.846 138 A HN 0.254 nan 8.150 nan 0.000 0.447 139 L N -1.028 120.178 121.223 -0.027 0.000 2.034 139 L HA -0.262 4.078 4.340 -0.000 0.000 0.217 139 L C 2.714 179.565 176.870 -0.031 0.000 1.077 139 L CA 2.036 56.852 54.840 -0.039 0.000 0.769 139 L CB -0.562 41.473 42.059 -0.041 0.000 0.890 139 L HN 0.435 nan 8.230 nan 0.000 0.435 140 R N 0.037 120.521 120.500 -0.028 0.000 2.417 140 R HA -0.172 4.168 4.340 -0.000 0.000 0.220 140 R C 1.419 177.714 176.300 -0.007 0.000 1.128 140 R CA 0.921 57.007 56.100 -0.023 0.000 1.048 140 R CB 0.026 30.307 30.300 -0.031 0.000 0.835 140 R HN 0.514 nan 8.270 nan 0.000 0.483 141 Q N -0.594 119.208 119.800 0.003 0.000 2.171 141 Q HA 0.223 4.563 4.340 -0.000 0.000 0.218 141 Q C -0.558 175.475 176.000 0.056 0.000 0.822 141 Q CA -0.305 55.516 55.803 0.030 0.000 0.987 141 Q CB 0.901 29.664 28.738 0.041 0.000 1.144 141 Q HN 0.227 nan 8.270 nan 0.000 0.494 142 L N 1.335 122.564 121.223 0.010 0.000 2.418 142 L HA 0.392 4.732 4.340 -0.000 0.000 0.265 142 L C 0.194 177.092 176.870 0.046 0.000 1.143 142 L CA -0.358 54.463 54.840 -0.031 0.000 0.809 142 L CB 0.498 42.459 42.059 -0.163 0.000 1.124 142 L HN 0.018 nan 8.230 nan 0.000 0.456 143 R N 0.391 120.981 120.500 0.149 0.000 2.808 143 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 143 R C -1.003 175.382 176.300 0.140 0.000 0.995 143 R CA -0.788 55.403 56.100 0.152 0.000 0.917 143 R CB 2.023 32.426 30.300 0.172 0.000 1.217 143 R HN 0.679 nan 8.270 nan 0.000 0.471 144 T N -2.361 112.242 114.554 0.083 0.000 2.893 144 T HA 0.296 4.646 4.350 -0.000 0.000 0.291 144 T C 0.985 175.717 174.700 0.053 0.000 1.028 144 T CA -1.028 61.111 62.100 0.064 0.000 0.995 144 T CB 2.713 71.600 68.868 0.031 0.000 1.051 144 T HN 0.579 nan 8.240 nan 0.000 0.470 145 K N 1.146 121.574 120.400 0.048 0.000 2.163 145 K HA -0.292 4.028 4.320 -0.000 0.000 0.210 145 K C 2.098 178.712 176.600 0.024 0.000 1.048 145 K CA 2.004 58.310 56.287 0.032 0.000 0.928 145 K CB -0.686 31.829 32.500 0.025 0.000 0.716 145 K HN 0.732 nan 8.250 nan 0.000 0.459 146 A N 2.195 125.028 122.820 0.022 0.000 1.821 146 A HA -0.203 4.116 4.320 -0.000 0.000 0.215 146 A C 1.601 179.195 177.584 0.017 0.000 1.216 146 A CA 2.058 54.105 52.037 0.017 0.000 0.615 146 A CB -1.050 17.959 19.000 0.015 0.000 0.862 146 A HN 0.696 nan 8.150 nan 0.000 0.450 147 D N -0.324 120.088 120.400 0.020 0.000 2.403 147 D HA -0.018 4.622 4.640 -0.000 0.000 0.227 147 D C 1.290 177.602 176.300 0.019 0.000 0.995 147 D CA 0.920 54.931 54.000 0.018 0.000 0.928 147 D CB -0.463 40.349 40.800 0.020 0.000 0.887 147 D HN 0.182 nan 8.370 nan 0.000 0.529 148 V N 1.235 121.162 119.914 0.021 0.000 2.341 148 V HA -0.141 3.978 4.120 -0.000 0.000 0.240 148 V C 2.359 178.459 176.094 0.010 0.000 1.035 148 V CA 1.558 63.868 62.300 0.017 0.000 1.033 148 V CB -0.442 31.392 31.823 0.017 0.000 0.678 148 V HN 0.338 nan 8.190 nan 0.000 0.464 149 E N 1.086 121.292 120.200 0.010 0.000 2.515 149 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 149 E C 2.004 178.608 176.600 0.006 0.000 1.071 149 E CA 0.779 57.182 56.400 0.006 0.000 0.880 149 E CB -0.288 29.416 29.700 0.006 0.000 0.828 149 E HN 0.544 nan 8.360 nan 0.000 0.540 150 R N 0.992 121.496 120.500 0.008 0.000 2.300 150 R HA 0.122 4.461 4.340 -0.000 0.000 0.199 150 R C 1.433 177.737 176.300 0.006 0.000 0.920 150 R CA 0.048 56.152 56.100 0.007 0.000 1.046 150 R CB 0.202 30.506 30.300 0.008 0.000 0.984 150 R HN 0.237 nan 8.270 nan 0.000 0.493 151 L N 0.159 121.385 121.223 0.006 0.000 2.693 151 L HA 0.294 4.634 4.340 -0.000 0.000 0.235 151 L C 0.080 176.951 176.870 0.002 0.000 1.127 151 L CA -0.009 54.833 54.840 0.004 0.000 0.914 151 L CB 0.351 42.412 42.059 0.005 0.000 1.193 151 L HN -0.019 nan 8.230 nan 0.000 0.502 152 R N 0.357 120.858 120.500 0.002 0.000 2.337 152 R HA 0.336 4.676 4.340 -0.000 0.000 0.319 152 R C 0.023 176.323 176.300 0.001 0.000 0.954 152 R CA -0.416 55.685 56.100 0.001 0.000 0.840 152 R CB 1.602 31.901 30.300 -0.001 0.000 1.164 152 R HN -0.146 nan 8.270 nan 0.000 0.472 153 K N 0.788 121.189 120.400 0.001 0.000 2.625 153 K HA 0.388 4.708 4.320 -0.000 0.000 0.202 153 K C 0.671 177.272 176.600 0.001 0.000 1.412 153 K CA 0.636 56.924 56.287 0.001 0.000 0.989 153 K CB 1.218 33.719 32.500 0.002 0.000 1.682 153 K HN 0.747 nan 8.250 nan 0.000 0.496 154 G N 0.000 108.800 108.800 0.001 0.000 5.446 154 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 154 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 154 G CA 0.000 45.100 45.100 0.000 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925