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 3pyu_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 0.000 176.146 176.300 -0.257 0.000 2.045 5 D CA 0.000 53.877 54.000 -0.205 0.000 0.868 5 D CB 0.000 40.684 40.800 -0.193 0.000 0.688 6 F N 1.382 121.338 119.950 0.009 0.000 2.378 6 F HA 0.395 4.922 4.527 -0.000 0.000 0.319 6 F C 1.362 177.171 175.800 0.015 0.000 1.155 6 F CA -0.665 57.343 58.000 0.013 0.000 1.157 6 F CB 0.674 39.684 39.000 0.017 0.000 1.252 6 F HN -0.125 nan 8.300 nan 0.000 0.550 7 E N 1.606 121.935 120.200 0.214 0.000 2.398 7 E HA 0.081 4.431 4.350 -0.000 0.000 0.263 7 E C -0.882 175.790 176.600 0.121 0.000 1.046 7 E CA 0.012 56.487 56.400 0.125 0.000 0.908 7 E CB 0.550 30.308 29.700 0.096 0.000 0.963 7 E HN 0.558 nan 8.360 nan 0.000 0.431 8 E N 3.834 124.086 120.200 0.087 0.000 2.291 8 E HA 0.280 4.630 4.350 -0.000 0.000 0.276 8 E C -1.616 175.021 176.600 0.060 0.000 0.896 8 E CA -0.730 55.717 56.400 0.078 0.000 0.774 8 E CB 1.063 30.815 29.700 0.086 0.000 1.227 8 E HN 0.482 nan 8.360 nan 0.000 0.413 9 K N 5.796 126.230 120.400 0.057 0.000 2.553 9 K HA 0.237 4.557 4.320 -0.000 0.000 0.250 9 K C -0.288 176.345 176.600 0.055 0.000 0.953 9 K CA -0.824 55.493 56.287 0.050 0.000 0.800 9 K CB 1.176 33.701 32.500 0.042 0.000 1.243 9 K HN 0.534 nan 8.250 nan 0.000 0.435 10 M N 5.142 124.777 119.600 0.058 0.000 2.233 10 M HA 0.145 4.625 4.480 -0.000 0.000 0.350 10 M C -0.022 176.316 176.300 0.063 0.000 1.176 10 M CA -0.065 55.276 55.300 0.070 0.000 1.150 10 M CB 0.076 32.721 32.600 0.074 0.000 1.530 10 M HN 0.653 nan 8.290 nan 0.000 0.459 11 I N 2.926 123.538 120.570 0.071 0.000 2.330 11 I HA 0.079 4.249 4.170 -0.000 0.000 0.229 11 I C 0.994 177.144 176.117 0.055 0.000 1.063 11 I CA 0.909 62.241 61.300 0.054 0.000 1.367 11 I CB -0.790 37.237 38.000 0.045 0.000 1.158 11 I HN 0.764 nan 8.210 nan 0.000 0.411 12 L N -0.102 121.161 121.223 0.067 0.000 2.323 12 L HA 0.591 4.931 4.340 -0.000 0.000 0.265 12 L C -0.819 176.122 176.870 0.118 0.000 1.012 12 L CA -0.599 54.283 54.840 0.071 0.000 0.820 12 L CB 1.896 43.979 42.059 0.040 0.000 1.334 12 L HN 0.118 nan 8.230 nan 0.000 0.427 13 I N 3.089 123.728 120.570 0.115 0.000 2.493 13 I HA 0.406 4.576 4.170 -0.000 0.000 0.279 13 I C -0.139 176.073 176.117 0.159 0.000 1.045 13 I CA -0.407 60.983 61.300 0.151 0.000 1.106 13 I CB 1.377 39.452 38.000 0.125 0.000 1.216 13 I HN 0.798 nan 8.210 nan 0.000 0.459 14 R N 5.646 126.251 120.500 0.175 0.000 2.720 14 R HA 0.678 5.018 4.340 -0.000 0.000 0.272 14 R C -0.508 175.842 176.300 0.083 0.000 0.991 14 R CA -0.944 55.229 56.100 0.121 0.000 1.010 14 R CB 1.910 32.263 30.300 0.088 0.000 1.141 14 R HN 0.496 nan 8.270 nan 0.000 0.494 15 R N 2.205 122.681 120.500 -0.040 0.000 2.396 15 R HA 0.130 4.470 4.340 -0.000 0.000 0.292 15 R C -0.315 175.891 176.300 -0.157 0.000 1.240 15 R CA -0.301 55.616 56.100 -0.304 0.000 1.270 15 R CB 0.788 30.823 30.300 -0.441 0.000 1.108 15 R HN 0.937 nan 8.270 nan 0.000 0.573 16 T N 0.529 115.021 114.554 -0.104 0.000 2.750 16 T HA 0.619 4.969 4.350 -0.000 0.000 0.351 16 T C 0.127 174.792 174.700 -0.059 0.000 1.082 16 T CA 0.092 62.162 62.100 -0.050 0.000 1.022 16 T CB 1.105 69.962 68.868 -0.018 0.000 1.249 16 T HN 0.615 nan 8.240 nan 0.000 0.520 17 A N 0.653 123.415 122.820 -0.095 0.000 2.583 17 A HA 0.633 4.953 4.320 -0.000 0.000 0.298 17 A C -0.609 176.849 177.584 -0.211 0.000 1.055 17 A CA -1.231 50.669 52.037 -0.230 0.000 0.714 17 A CB 1.041 19.772 19.000 -0.447 0.000 1.277 17 A HN 1.122 nan 8.150 nan 0.000 0.406 18 R N 1.443 121.805 120.500 -0.231 0.000 2.875 18 R HA 0.924 5.264 4.340 -0.000 0.000 0.251 18 R C -0.327 175.858 176.300 -0.191 0.000 1.123 18 R CA -0.894 55.110 56.100 -0.161 0.000 1.064 18 R CB 0.815 31.055 30.300 -0.100 0.000 1.205 18 R HN 0.534 nan 8.270 nan 0.000 0.503 19 M N 0.388 119.911 119.600 -0.128 0.000 2.777 19 M HA 0.467 4.947 4.480 -0.000 0.000 0.307 19 M C -0.715 175.536 176.300 -0.082 0.000 1.228 19 M CA -0.569 54.662 55.300 -0.116 0.000 0.871 19 M CB 1.979 34.526 32.600 -0.088 0.000 1.721 19 M HN 0.641 nan 8.290 nan 0.000 0.487 20 Q N 0.127 119.886 119.800 -0.068 0.000 2.889 20 Q HA 0.381 4.721 4.340 -0.000 0.000 0.262 20 Q C -1.617 174.362 176.000 -0.036 0.000 0.966 20 Q CA -0.296 55.479 55.803 -0.046 0.000 0.858 20 Q CB 1.634 30.346 28.738 -0.044 0.000 1.845 20 Q HN 0.933 nan 8.270 nan 0.000 0.464 21 A N 0.599 123.404 122.820 -0.024 0.000 2.577 21 A HA 0.403 4.723 4.320 -0.000 0.000 0.233 21 A C 1.342 178.918 177.584 -0.013 0.000 1.076 21 A CA 2.031 54.058 52.037 -0.016 0.000 0.767 21 A CB -0.702 18.292 19.000 -0.011 0.000 1.017 21 A HN 1.770 nan 8.150 nan 0.000 0.511 22 G N -0.058 108.737 108.800 -0.008 0.000 2.855 22 G HA2 0.143 4.103 3.960 -0.000 0.000 0.231 22 G HA3 0.143 4.103 3.960 -0.000 0.000 0.231 22 G C 1.459 176.359 174.900 -0.001 0.000 1.242 22 G CA 1.296 46.396 45.100 -0.001 0.000 0.789 22 G HN 2.871 nan 8.290 nan 0.000 0.517 23 G N -1.089 107.704 108.800 -0.013 0.000 2.341 23 G HA2 0.673 4.633 3.960 -0.000 0.000 0.299 23 G HA3 0.673 4.633 3.960 -0.000 0.000 0.299 23 G C -0.880 173.980 174.900 -0.068 0.000 1.274 23 G CA 0.203 45.291 45.100 -0.021 0.000 0.853 23 G HN 1.199 nan 8.290 nan 0.000 0.493 24 R N -0.318 120.111 120.500 -0.119 0.000 2.532 24 R HA 0.857 5.197 4.340 -0.000 0.000 0.295 24 R C -0.832 175.243 176.300 -0.375 0.000 0.968 24 R CA -0.846 55.082 56.100 -0.285 0.000 0.916 24 R CB 1.794 31.838 30.300 -0.427 0.000 1.124 24 R HN 0.304 nan 8.270 nan 0.000 0.463 25 R N 1.766 122.052 120.500 -0.356 0.000 2.604 25 R HA 0.469 4.809 4.340 -0.000 0.000 0.287 25 R C -1.018 175.077 176.300 -0.342 0.000 0.970 25 R CA -0.353 55.626 56.100 -0.200 0.000 0.946 25 R CB 0.920 31.201 30.300 -0.032 0.000 1.127 25 R HN 0.475 nan 8.270 nan 0.000 0.473 26 F N 0.214 120.152 119.950 -0.021 0.000 2.557 26 F HA 0.694 5.221 4.527 -0.000 0.000 0.336 26 F C 0.678 176.441 175.800 -0.061 0.000 1.058 26 F CA -0.862 57.079 58.000 -0.098 0.000 0.988 26 F CB 1.212 40.092 39.000 -0.200 0.000 1.275 26 F HN 0.095 nan 8.300 nan 0.000 0.488 27 R N -0.366 120.148 120.500 0.023 0.000 2.810 27 R HA 0.688 5.028 4.340 -0.000 0.000 0.266 27 R C -2.042 174.166 176.300 -0.155 0.000 1.061 27 R CA -0.993 55.167 56.100 0.101 0.000 0.943 27 R CB 2.211 32.567 30.300 0.093 0.000 1.237 27 R HN 0.440 nan 8.270 nan 0.000 0.459 28 F N -0.995 118.986 119.950 0.052 0.000 2.599 28 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 28 F C 0.374 176.177 175.800 0.005 0.000 1.076 28 F CA -0.918 57.109 58.000 0.044 0.000 0.937 28 F CB 2.398 41.416 39.000 0.031 0.000 1.282 28 F HN 0.558 nan 8.300 nan 0.000 0.460 29 G N 0.225 109.159 108.800 0.224 0.000 2.566 29 G HA2 0.716 4.676 3.960 -0.000 0.000 0.311 29 G HA3 0.716 4.676 3.960 -0.000 0.000 0.311 29 G C -1.952 173.088 174.900 0.233 0.000 1.322 29 G CA -1.002 44.175 45.100 0.128 0.000 0.969 29 G HN 0.878 nan 8.290 nan 0.000 0.490 30 A N 2.657 125.537 122.820 0.100 0.000 2.357 30 A HA 0.671 4.991 4.320 -0.000 0.000 0.295 30 A C -0.639 177.157 177.584 0.352 0.000 1.121 30 A CA -0.526 51.630 52.037 0.199 0.000 0.742 30 A CB 1.158 20.210 19.000 0.086 0.000 1.181 30 A HN 0.784 nan 8.150 nan 0.000 0.454 31 L N 3.682 125.145 121.223 0.400 0.000 2.326 31 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 31 L C -1.168 175.816 176.870 0.189 0.000 1.092 31 L CA -0.385 54.659 54.840 0.339 0.000 0.810 31 L CB 1.346 43.497 42.059 0.153 0.000 1.153 31 L HN 0.473 nan 8.230 nan 0.000 0.439 32 V N 5.080 125.092 119.914 0.164 0.000 2.760 32 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 32 V C -0.161 175.986 176.094 0.088 0.000 1.077 32 V CA -0.669 61.698 62.300 0.112 0.000 0.910 32 V CB 2.192 34.080 31.823 0.108 0.000 1.008 32 V HN 0.503 nan 8.190 nan 0.000 0.424 33 V N 4.030 123.982 119.914 0.064 0.000 2.837 33 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 33 V C -0.305 175.812 176.094 0.039 0.000 1.059 33 V CA -0.559 61.766 62.300 0.042 0.000 1.004 33 V CB 2.040 33.882 31.823 0.031 0.000 1.045 33 V HN 0.610 nan 8.190 nan 0.000 0.465 34 V N 0.770 120.693 119.914 0.015 0.000 2.891 34 V HA 0.911 5.031 4.120 -0.000 0.000 0.304 34 V C -0.037 176.039 176.094 -0.030 0.000 1.171 34 V CA 0.317 62.624 62.300 0.012 0.000 0.943 34 V CB 2.162 33.990 31.823 0.008 0.000 1.037 34 V HN 1.194 nan 8.190 nan 0.000 0.427 35 G N 2.323 111.138 108.800 0.025 0.000 2.646 35 G HA2 0.456 4.415 3.960 -0.000 0.000 0.291 35 G HA3 0.456 4.415 3.960 -0.000 0.000 0.291 35 G C -0.014 175.008 174.900 0.203 0.000 1.445 35 G CA 0.290 45.409 45.100 0.031 0.000 0.814 35 G HN 0.662 nan 8.290 nan 0.000 0.495 36 D N -0.961 119.594 120.400 0.258 0.000 2.162 36 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 36 D C 0.850 177.239 176.300 0.148 0.000 0.964 36 D CA 0.371 54.562 54.000 0.318 0.000 0.847 36 D CB 0.359 41.363 40.800 0.340 0.000 0.988 36 D HN 0.580 nan 8.370 nan 0.000 0.480 37 R N -0.397 120.165 120.500 0.103 0.000 3.353 37 R HA -0.107 4.233 4.340 -0.000 0.000 0.317 37 R C 0.232 176.565 176.300 0.055 0.000 1.110 37 R CA 0.684 56.822 56.100 0.065 0.000 0.797 37 R CB -2.377 27.956 30.300 0.055 0.000 1.513 37 R HN 0.431 nan 8.270 nan 0.000 0.453 38 Q N -1.114 118.723 119.800 0.061 0.000 1.820 38 Q HA 0.177 4.517 4.340 -0.000 0.000 0.179 38 Q C 0.602 176.630 176.000 0.046 0.000 0.798 38 Q CA 0.772 56.605 55.803 0.049 0.000 0.887 38 Q CB 1.281 30.048 28.738 0.049 0.000 1.240 38 Q HN 0.484 nan 8.270 nan 0.000 0.394 39 G N 0.926 109.753 108.800 0.044 0.000 2.738 39 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.195 39 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.195 39 G C -0.270 174.638 174.900 0.014 0.000 1.001 39 G CA -0.694 44.423 45.100 0.028 0.000 0.759 39 G HN 0.029 nan 8.290 nan 0.000 0.494 40 R N 0.988 121.501 120.500 0.022 0.000 2.254 40 R HA 0.695 5.035 4.340 -0.000 0.000 0.318 40 R C 0.185 176.428 176.300 -0.096 0.000 1.031 40 R CA 0.183 56.256 56.100 -0.046 0.000 0.905 40 R CB 1.333 31.616 30.300 -0.030 0.000 1.050 40 R HN 1.035 nan 8.270 nan 0.000 0.456 41 V N -1.768 118.068 119.914 -0.130 0.000 3.232 41 V HA 0.988 5.108 4.120 -0.000 0.000 0.303 41 V C -0.422 175.593 176.094 -0.131 0.000 1.311 41 V CA -0.907 61.324 62.300 -0.115 0.000 1.061 41 V CB 2.411 34.201 31.823 -0.054 0.000 1.085 41 V HN 0.807 nan 8.190 nan 0.000 0.447 42 G N 1.569 110.310 108.800 -0.099 0.000 2.139 42 G HA2 0.557 4.517 3.960 -0.000 0.000 0.315 42 G HA3 0.557 4.517 3.960 -0.000 0.000 0.315 42 G C -1.481 173.398 174.900 -0.034 0.000 1.599 42 G CA -0.076 44.976 45.100 -0.080 0.000 0.960 42 G HN 1.808 nan 8.290 nan 0.000 0.615 43 L N 1.927 123.138 121.223 -0.021 0.000 2.352 43 L HA 1.046 5.386 4.340 -0.000 0.000 0.269 43 L C 0.162 177.052 176.870 0.032 0.000 1.034 43 L CA -0.591 54.262 54.840 0.020 0.000 0.806 43 L CB 2.348 44.423 42.059 0.028 0.000 1.244 43 L HN 0.874 nan 8.230 nan 0.000 0.447 44 G N 1.900 110.757 108.800 0.094 0.000 2.759 44 G HA2 0.480 4.440 3.960 -0.000 0.000 0.297 44 G HA3 0.480 4.440 3.960 -0.000 0.000 0.297 44 G C -2.288 172.721 174.900 0.183 0.000 1.434 44 G CA -0.430 44.740 45.100 0.118 0.000 0.980 44 G HN 0.557 nan 8.290 nan 0.000 0.531 45 F N 1.763 121.669 119.950 -0.075 0.000 2.458 45 F HA 0.822 5.349 4.527 -0.000 0.000 0.336 45 F C 0.270 175.900 175.800 -0.283 0.000 1.114 45 F CA -0.796 57.154 58.000 -0.083 0.000 0.987 45 F CB 2.163 41.183 39.000 0.035 0.000 1.130 45 F HN 0.705 nan 8.300 nan 0.000 0.458 46 G N 4.278 112.582 108.800 -0.828 0.000 2.667 46 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 46 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 46 G C -2.070 172.428 174.900 -0.670 0.000 1.377 46 G CA -1.020 43.640 45.100 -0.734 0.000 0.964 46 G HN 0.500 nan 8.290 nan 0.000 0.493 47 K N -0.125 120.008 120.400 -0.445 0.000 2.482 47 K HA 0.824 5.144 4.320 -0.000 0.000 0.251 47 K C -0.528 176.026 176.600 -0.076 0.000 0.936 47 K CA -0.391 55.746 56.287 -0.251 0.000 0.791 47 K CB 2.564 34.919 32.500 -0.243 0.000 1.213 47 K HN 0.922 nan 8.250 nan 0.000 0.428 48 A N 2.546 125.376 122.820 0.016 0.000 2.594 48 A HA 0.587 4.907 4.320 -0.000 0.000 0.295 48 A C -2.405 175.259 177.584 0.133 0.000 1.071 48 A CA -1.589 50.481 52.037 0.055 0.000 0.685 48 A CB 1.072 20.092 19.000 0.032 0.000 1.285 48 A HN 0.462 nan 8.150 nan 0.000 0.405 49 P HA -0.073 nan 4.420 nan 0.000 0.229 49 P C 0.018 177.435 177.300 0.196 0.000 1.147 49 P CA 1.778 64.994 63.100 0.194 0.000 0.766 49 P CB 0.301 32.072 31.700 0.119 0.000 0.775 50 E N -2.942 117.272 120.200 0.024 0.000 2.392 50 E HA 0.192 4.542 4.350 -0.000 0.000 0.279 50 E C 0.715 177.088 176.600 -0.378 0.000 0.964 50 E CA -0.588 55.632 56.400 -0.300 0.000 0.777 50 E CB 0.687 30.280 29.700 -0.178 0.000 1.249 50 E HN -0.365 nan 8.360 nan 0.000 0.449 51 V N 3.209 122.726 119.914 -0.662 0.000 2.215 51 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 51 V C -1.182 174.814 176.094 -0.164 0.000 1.047 51 V CA 2.240 64.306 62.300 -0.389 0.000 0.999 51 V CB -1.622 29.982 31.823 -0.365 0.000 0.635 51 V HN 0.674 nan 8.190 nan 0.000 0.450 52 P HA -0.203 nan 4.420 nan 0.000 0.216 52 P C 1.967 179.243 177.300 -0.039 0.000 1.167 52 P CA 1.899 64.957 63.100 -0.069 0.000 0.914 52 P CB -0.303 31.357 31.700 -0.066 0.000 0.793 53 L N -1.363 119.834 121.223 -0.043 0.000 1.997 53 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 53 L C 2.524 179.400 176.870 0.009 0.000 1.074 53 L CA 2.231 57.066 54.840 -0.008 0.000 0.763 53 L CB -2.065 39.989 42.059 -0.007 0.000 0.890 53 L HN -0.072 nan 8.230 nan 0.000 0.434 54 A N 0.534 123.347 122.820 -0.012 0.000 1.908 54 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 54 A C 2.369 179.955 177.584 0.005 0.000 1.181 54 A CA 2.293 54.325 52.037 -0.007 0.000 0.627 54 A CB -1.033 17.971 19.000 0.007 0.000 0.818 54 A HN 0.275 nan 8.150 nan 0.000 0.445 55 V N -0.513 119.409 119.914 0.013 0.000 2.295 55 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 55 V C 2.582 178.712 176.094 0.060 0.000 1.049 55 V CA 2.145 64.467 62.300 0.037 0.000 1.024 55 V CB -1.189 30.650 31.823 0.028 0.000 0.648 55 V HN 0.618 nan 8.190 nan 0.000 0.447 56 Q N 0.083 119.914 119.800 0.052 0.000 2.077 56 Q HA -0.267 4.072 4.340 -0.000 0.000 0.206 56 Q C 2.488 178.569 176.000 0.134 0.000 0.989 56 Q CA 1.908 57.755 55.803 0.073 0.000 0.853 56 Q CB -0.189 28.578 28.738 0.048 0.000 0.907 56 Q HN 0.592 nan 8.270 nan 0.000 0.418 57 K N -0.368 120.119 120.400 0.145 0.000 2.113 57 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 57 K C 1.981 178.807 176.600 0.378 0.000 1.047 57 K CA 1.137 57.584 56.287 0.266 0.000 0.928 57 K CB -0.143 32.467 32.500 0.183 0.000 0.716 57 K HN 0.184 nan 8.250 nan 0.000 0.446 58 A N 0.930 123.869 122.820 0.197 0.000 1.855 58 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 58 A C 2.420 180.147 177.584 0.239 0.000 1.191 58 A CA 1.907 54.060 52.037 0.193 0.000 0.613 58 A CB -1.296 17.771 19.000 0.112 0.000 0.829 58 A HN 0.429 nan 8.150 nan 0.000 0.442 59 G N -1.340 107.569 108.800 0.182 0.000 2.545 59 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.222 59 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.222 59 G C 1.539 176.567 174.900 0.214 0.000 1.126 59 G CA 1.568 46.764 45.100 0.159 0.000 0.754 59 G HN 0.529 nan 8.290 nan 0.000 0.583 60 Y N 0.886 121.228 120.300 0.070 0.000 2.109 60 Y HA -0.057 4.493 4.550 -0.000 0.000 0.281 60 Y C 2.666 178.537 175.900 -0.048 0.000 1.113 60 Y CA 0.920 58.997 58.100 -0.039 0.000 1.098 60 Y CB -1.132 37.227 38.460 -0.169 0.000 0.996 60 Y HN 0.362 nan 8.280 nan 0.000 0.485 61 Y N 0.379 120.685 120.300 0.011 0.000 2.315 61 Y HA -0.128 4.422 4.550 -0.000 0.000 0.288 61 Y C 2.649 178.540 175.900 -0.016 0.000 1.154 61 Y CA 0.840 58.869 58.100 -0.118 0.000 1.229 61 Y CB -0.903 37.476 38.460 -0.135 0.000 0.980 61 Y HN 0.196 nan 8.280 nan 0.000 0.540 62 A N 1.073 124.010 122.820 0.196 0.000 1.827 62 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 62 A C 2.215 179.829 177.584 0.050 0.000 1.212 62 A CA 2.139 54.242 52.037 0.109 0.000 0.624 62 A CB -0.869 18.198 19.000 0.111 0.000 0.853 62 A HN 0.389 nan 8.150 nan 0.000 0.450 63 R N -0.862 119.681 120.500 0.071 0.000 2.096 63 R HA -0.223 4.117 4.340 -0.000 0.000 0.240 63 R C 2.465 178.780 176.300 0.025 0.000 1.139 63 R CA 2.017 58.132 56.100 0.026 0.000 0.952 63 R CB -0.407 29.958 30.300 0.108 0.000 0.854 63 R HN 0.637 nan 8.270 nan 0.000 0.436 64 R N 1.767 122.325 120.500 0.096 0.000 2.154 64 R HA -0.185 4.154 4.340 -0.000 0.000 0.236 64 R C 0.604 176.900 176.300 -0.007 0.000 1.121 64 R CA 2.022 58.154 56.100 0.053 0.000 0.915 64 R CB -1.085 29.186 30.300 -0.050 0.000 0.856 64 R HN 0.121 nan 8.270 nan 0.000 0.431 65 N N 0.068 118.760 118.700 -0.012 0.000 2.416 65 N HA 0.154 4.894 4.740 -0.000 0.000 0.246 65 N C -0.541 174.929 175.510 -0.066 0.000 1.260 65 N CA 0.741 53.769 53.050 -0.038 0.000 0.897 65 N CB 0.427 38.892 38.487 -0.036 0.000 1.110 65 N HN 0.436 nan 8.380 nan 0.000 0.439 66 M N 0.562 120.115 119.600 -0.077 0.000 3.012 66 M HA 0.360 4.840 4.480 -0.000 0.000 0.272 66 M C -1.889 174.363 176.300 -0.080 0.000 1.187 66 M CA -0.894 54.344 55.300 -0.103 0.000 0.813 66 M CB 1.593 34.116 32.600 -0.129 0.000 1.626 66 M HN 0.295 nan 8.290 nan 0.000 0.507 67 V N 1.373 121.239 119.914 -0.081 0.000 3.036 67 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 67 V C -1.773 174.297 176.094 -0.041 0.000 1.497 67 V CA -0.543 61.725 62.300 -0.053 0.000 0.982 67 V CB 2.354 34.148 31.823 -0.047 0.000 1.171 67 V HN 0.900 nan 8.190 nan 0.000 0.444 68 E N 5.117 125.303 120.200 -0.023 0.000 2.324 68 E HA 0.491 4.841 4.350 -0.000 0.000 0.271 68 E C -1.025 175.573 176.600 -0.002 0.000 1.028 68 E CA -0.434 55.962 56.400 -0.008 0.000 0.890 68 E CB 1.611 31.311 29.700 -0.000 0.000 1.004 68 E HN 0.496 nan 8.360 nan 0.000 0.431 69 V N 5.873 125.789 119.914 0.003 0.000 2.293 69 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 69 V C -2.074 174.031 176.094 0.019 0.000 1.021 69 V CA -1.960 60.346 62.300 0.011 0.000 0.815 69 V CB 1.240 33.068 31.823 0.009 0.000 1.025 69 V HN 0.728 nan 8.190 nan 0.000 0.448 70 P HA 0.141 nan 4.420 nan 0.000 0.245 70 P C 0.118 177.435 177.300 0.029 0.000 1.670 70 P CA 0.160 63.275 63.100 0.025 0.000 1.146 70 P CB -0.094 31.623 31.700 0.028 0.000 1.954 71 L N 0.769 122.007 121.223 0.025 0.000 2.416 71 L HA 0.201 4.541 4.340 -0.000 0.000 0.212 71 L C 1.003 177.886 176.870 0.023 0.000 1.200 71 L CA 0.442 55.297 54.840 0.025 0.000 0.841 71 L CB -0.054 42.019 42.059 0.023 0.000 1.299 71 L HN 0.075 nan 8.230 nan 0.000 0.538 72 Q N 0.162 119.974 119.800 0.021 0.000 4.263 72 Q HA 0.150 4.490 4.340 -0.000 0.000 0.137 72 Q C -0.408 175.602 176.000 0.017 0.000 0.848 72 Q CA 0.083 55.897 55.803 0.018 0.000 0.805 72 Q CB -0.180 28.571 28.738 0.021 0.000 1.527 72 Q HN 0.615 nan 8.270 nan 0.000 0.464 73 N N 0.598 119.306 118.700 0.015 0.000 2.850 73 N HA -0.258 4.482 4.740 -0.000 0.000 0.249 73 N C 0.648 176.167 175.510 0.015 0.000 1.060 73 N CA 1.063 54.121 53.050 0.014 0.000 0.825 73 N CB -0.710 37.784 38.487 0.012 0.000 1.132 73 N HN 0.960 nan 8.380 nan 0.000 0.564 74 G N -2.410 106.401 108.800 0.017 0.000 2.195 74 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.224 74 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.224 74 G C 0.264 175.175 174.900 0.018 0.000 0.990 74 G CA 1.036 46.147 45.100 0.018 0.000 0.639 74 G HN 0.588 nan 8.290 nan 0.000 0.514 75 T N -0.771 113.795 114.554 0.020 0.000 3.030 75 T HA 0.820 5.170 4.350 -0.000 0.000 0.274 75 T C 0.145 174.863 174.700 0.030 0.000 1.187 75 T CA 0.376 62.489 62.100 0.023 0.000 0.949 75 T CB 0.753 69.635 68.868 0.022 0.000 2.268 75 T HN 0.532 nan 8.240 nan 0.000 0.554 76 I N 0.647 121.241 120.570 0.040 0.000 3.006 76 I HA 0.367 4.537 4.170 -0.000 0.000 0.306 76 I C -1.682 174.491 176.117 0.094 0.000 1.250 76 I CA -2.493 58.844 61.300 0.062 0.000 0.996 76 I CB 2.903 40.936 38.000 0.055 0.000 1.261 76 I HN 0.448 nan 8.210 nan 0.000 0.442 77 P HA -0.051 nan 4.420 nan 0.000 0.223 77 P C -0.640 176.796 177.300 0.228 0.000 1.151 77 P CA 1.468 64.640 63.100 0.120 0.000 0.787 77 P CB 0.029 31.750 31.700 0.035 0.000 0.788 78 H N -3.235 115.838 119.070 0.004 0.000 2.905 78 H HA 0.265 4.821 4.556 -0.000 0.000 0.260 78 H C -1.102 174.229 175.328 0.005 0.000 1.403 78 H CA -1.401 54.650 56.048 0.005 0.000 1.290 78 H CB -0.472 29.293 29.762 0.005 0.000 1.840 78 H HN -0.221 nan 8.280 nan 0.000 0.466 79 E N 2.470 122.615 120.200 -0.092 0.000 2.390 79 E HA 0.546 4.896 4.350 -0.000 0.000 0.261 79 E C 0.463 176.894 176.600 -0.282 0.000 1.076 79 E CA -0.425 55.883 56.400 -0.152 0.000 0.905 79 E CB 0.802 30.466 29.700 -0.061 0.000 0.984 79 E HN 0.673 nan 8.360 nan 0.000 0.427 80 I N -2.844 117.610 120.570 -0.194 0.000 2.607 80 I HA 0.455 4.625 4.170 -0.000 0.000 0.290 80 I C -0.819 175.251 176.117 -0.079 0.000 1.129 80 I CA -1.162 60.041 61.300 -0.162 0.000 1.042 80 I CB 2.120 40.010 38.000 -0.183 0.000 1.242 80 I HN 0.287 nan 8.210 nan 0.000 0.421 81 E N 4.922 125.090 120.200 -0.052 0.000 2.227 81 E HA 0.656 5.006 4.350 -0.000 0.000 0.282 81 E C -1.138 175.454 176.600 -0.012 0.000 1.015 81 E CA -0.875 55.511 56.400 -0.024 0.000 0.823 81 E CB 2.793 32.484 29.700 -0.015 0.000 1.081 81 E HN 0.431 nan 8.360 nan 0.000 0.396 82 V N 3.302 123.218 119.914 0.004 0.000 2.668 82 V HA 0.130 4.250 4.120 -0.000 0.000 0.304 82 V C -0.830 175.297 176.094 0.054 0.000 1.071 82 V CA -0.842 61.474 62.300 0.027 0.000 0.894 82 V CB 1.956 33.795 31.823 0.027 0.000 1.008 82 V HN 0.655 nan 8.190 nan 0.000 0.425 83 E N 4.198 124.436 120.200 0.062 0.000 2.109 83 E HA 0.296 4.646 4.350 -0.000 0.000 0.278 83 E C -0.892 175.789 176.600 0.136 0.000 0.954 83 E CA -0.613 55.831 56.400 0.072 0.000 0.779 83 E CB 1.608 31.324 29.700 0.027 0.000 1.093 83 E HN 0.540 nan 8.360 nan 0.000 0.401 84 F N 3.647 123.598 119.950 0.002 0.000 2.659 84 F HA 0.230 4.757 4.527 -0.000 0.000 0.360 84 F C 1.264 177.064 175.800 0.000 0.000 1.218 84 F CA 0.055 58.063 58.000 0.013 0.000 1.317 84 F CB -0.620 38.398 39.000 0.031 0.000 1.697 84 F HN 0.760 nan 8.300 nan 0.000 0.637 85 G N 2.539 111.198 108.800 -0.234 0.000 4.728 85 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.233 85 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.233 85 G C 1.350 176.144 174.900 -0.177 0.000 1.486 85 G CA 0.696 45.635 45.100 -0.267 0.000 1.349 85 G HN 1.022 nan 8.290 nan 0.000 0.779 86 A N -0.378 122.321 122.820 -0.202 0.000 1.901 86 A HA 0.648 4.967 4.320 -0.000 0.000 0.210 86 A C 1.562 179.118 177.584 -0.047 0.000 1.208 86 A CA 1.913 53.883 52.037 -0.112 0.000 0.644 86 A CB 0.026 18.953 19.000 -0.121 0.000 0.863 86 A HN 1.157 nan 8.150 nan 0.000 0.454 87 S N -0.172 115.526 115.700 -0.002 0.000 2.565 87 S HA 0.544 5.014 4.470 -0.000 0.000 0.290 87 S C -0.333 174.299 174.600 0.053 0.000 1.150 87 S CA -0.634 57.586 58.200 0.033 0.000 1.058 87 S CB 1.718 64.953 63.200 0.059 0.000 1.032 87 S HN 0.480 nan 8.310 nan 0.000 0.510 88 K N 1.400 121.819 120.400 0.031 0.000 2.295 88 K HA 0.803 5.123 4.320 -0.000 0.000 0.239 88 K C -1.422 175.193 176.600 0.024 0.000 0.991 88 K CA -0.855 55.450 56.287 0.030 0.000 0.845 88 K CB 1.319 33.827 32.500 0.013 0.000 1.197 88 K HN 0.679 nan 8.250 nan 0.000 0.441 89 I N 1.850 122.432 120.570 0.019 0.000 2.753 89 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 89 I C -1.974 174.141 176.117 -0.002 0.000 1.425 89 I CA -0.785 60.520 61.300 0.008 0.000 1.039 89 I CB 2.042 40.049 38.000 0.011 0.000 1.349 89 I HN 0.351 nan 8.210 nan 0.000 0.430 90 V N 7.727 127.636 119.914 -0.008 0.000 2.407 90 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 90 V C -0.312 175.770 176.094 -0.020 0.000 1.018 90 V CA -0.454 61.835 62.300 -0.017 0.000 0.842 90 V CB 1.521 33.335 31.823 -0.015 0.000 0.996 90 V HN 0.480 nan 8.190 nan 0.000 0.426 91 L N 4.824 126.027 121.223 -0.033 0.000 2.309 91 L HA 0.672 5.012 4.340 -0.000 0.000 0.282 91 L C -0.144 176.703 176.870 -0.038 0.000 1.036 91 L CA -0.315 54.505 54.840 -0.032 0.000 0.806 91 L CB 1.522 43.558 42.059 -0.038 0.000 1.220 91 L HN 0.526 nan 8.230 nan 0.000 0.429 92 K N 4.155 124.542 120.400 -0.021 0.000 2.468 92 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 92 K C -2.652 173.948 176.600 0.001 0.000 0.932 92 K CA -1.792 54.487 56.287 -0.014 0.000 0.794 92 K CB 2.483 34.978 32.500 -0.008 0.000 1.241 92 K HN 0.172 nan 8.250 nan 0.000 0.428 93 P HA 0.144 nan 4.420 nan 0.000 0.269 93 P C -1.410 175.900 177.300 0.017 0.000 1.215 93 P CA -0.296 62.817 63.100 0.022 0.000 0.780 93 P CB 1.199 32.922 31.700 0.039 0.000 0.898 94 A N 1.064 123.894 122.820 0.016 0.000 2.574 94 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 94 A C -0.552 177.040 177.584 0.013 0.000 1.062 94 A CA -0.670 51.375 52.037 0.013 0.000 0.686 94 A CB 1.206 20.212 19.000 0.010 0.000 1.285 94 A HN 0.563 nan 8.150 nan 0.000 0.403 95 A N 2.069 124.896 122.820 0.011 0.000 2.483 95 A HA 0.581 4.901 4.320 -0.000 0.000 0.238 95 A C -2.383 175.207 177.584 0.010 0.000 1.070 95 A CA -0.727 51.316 52.037 0.011 0.000 0.770 95 A CB -0.754 18.251 19.000 0.009 0.000 1.008 95 A HN 0.515 nan 8.150 nan 0.000 0.497 96 P HA 0.292 nan 4.420 nan 0.000 0.267 96 P C 0.945 178.250 177.300 0.008 0.000 1.200 96 P CA 1.676 64.782 63.100 0.009 0.000 0.772 96 P CB 0.595 32.300 31.700 0.009 0.000 0.855 97 G N 0.480 109.285 108.800 0.008 0.000 2.157 97 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.239 97 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.239 97 G C 0.855 175.759 174.900 0.007 0.000 0.982 97 G CA 0.550 45.654 45.100 0.007 0.000 0.650 97 G HN 0.505 nan 8.290 nan 0.000 0.527 98 T N -0.350 114.209 114.554 0.007 0.000 3.139 98 T HA 0.580 4.930 4.350 -0.000 0.000 0.226 98 T C 1.361 176.065 174.700 0.007 0.000 1.010 98 T CA 1.868 63.972 62.100 0.007 0.000 1.487 98 T CB 0.006 68.879 68.868 0.007 0.000 1.204 98 T HN 1.947 nan 8.240 nan 0.000 0.437 99 G N -0.461 108.344 108.800 0.008 0.000 2.359 99 G HA2 0.226 4.186 3.960 -0.000 0.000 0.293 99 G HA3 0.226 4.186 3.960 -0.000 0.000 0.293 99 G C -1.377 173.528 174.900 0.008 0.000 1.300 99 G CA -0.636 44.469 45.100 0.008 0.000 0.888 99 G HN 0.320 nan 8.290 nan 0.000 0.541 100 V N 1.738 121.657 119.914 0.008 0.000 2.008 100 V HA 0.249 4.369 4.120 -0.000 0.000 0.262 100 V C 1.110 177.208 176.094 0.006 0.000 1.580 100 V CA -0.043 62.261 62.300 0.008 0.000 1.515 100 V CB -0.708 31.121 31.823 0.009 0.000 1.474 100 V HN 0.670 nan 8.190 nan 0.000 0.504 101 I N 1.058 121.631 120.570 0.005 0.000 2.311 101 I HA 0.780 4.950 4.170 -0.000 0.000 0.297 101 I C 0.175 176.294 176.117 0.002 0.000 1.131 101 I CA 0.275 61.577 61.300 0.004 0.000 1.289 101 I CB 0.104 38.106 38.000 0.003 0.000 1.446 101 I HN 0.387 nan 8.210 nan 0.000 0.524 102 A N 4.218 127.039 122.820 0.002 0.000 2.540 102 A HA 0.774 5.094 4.320 -0.000 0.000 0.291 102 A C -0.253 177.332 177.584 0.001 0.000 1.083 102 A CA -0.280 51.757 52.037 0.001 0.000 0.650 102 A CB 0.402 19.402 19.000 0.001 0.000 1.292 102 A HN 0.810 nan 8.150 nan 0.000 0.435 103 G N -1.117 107.683 108.800 0.000 0.000 2.599 103 G HA2 0.605 4.565 3.960 -0.000 0.000 0.264 103 G HA3 0.605 4.565 3.960 -0.000 0.000 0.264 103 G C 1.217 176.118 174.900 0.001 0.000 1.200 103 G CA 0.514 45.614 45.100 -0.000 0.000 0.896 103 G HN 2.067 nan 8.290 nan 0.000 0.536 104 A N 0.074 122.895 122.820 0.001 0.000 1.883 104 A HA -0.212 4.108 4.320 -0.000 0.000 0.226 104 A C 2.566 180.152 177.584 0.004 0.000 1.512 104 A CA 2.936 54.975 52.037 0.003 0.000 0.738 104 A CB -1.224 17.777 19.000 0.002 0.000 0.848 104 A HN 0.796 nan 8.150 nan 0.000 0.477 105 V N 1.466 121.379 119.914 -0.001 0.000 2.216 105 V HA -0.160 3.960 4.120 -0.000 0.000 0.243 105 V C -0.000 176.094 176.094 0.001 0.000 1.044 105 V CA 2.524 64.823 62.300 -0.001 0.000 0.995 105 V CB -1.729 30.087 31.823 -0.012 0.000 0.633 105 V HN 0.582 nan 8.190 nan 0.000 0.446 106 P HA -0.208 nan 4.420 nan 0.000 0.223 106 P C 1.502 178.803 177.300 0.002 0.000 1.144 106 P CA 1.542 64.642 63.100 -0.001 0.000 0.783 106 P CB -0.101 31.597 31.700 -0.003 0.000 0.771 107 R N 0.892 121.394 120.500 0.004 0.000 2.126 107 R HA -0.153 4.187 4.340 -0.000 0.000 0.224 107 R C 2.329 178.634 176.300 0.010 0.000 1.128 107 R CA 2.142 58.246 56.100 0.007 0.000 0.895 107 R CB -1.311 28.994 30.300 0.008 0.000 0.817 107 R HN 0.018 nan 8.270 nan 0.000 0.435 108 A N 1.715 124.542 122.820 0.013 0.000 1.894 108 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 108 A C 2.310 179.903 177.584 0.015 0.000 1.237 108 A CA 2.155 54.202 52.037 0.017 0.000 0.660 108 A CB -0.992 18.021 19.000 0.021 0.000 0.835 108 A HN 0.537 nan 8.150 nan 0.000 0.461 109 I N -0.360 120.217 120.570 0.011 0.000 2.229 109 I HA -0.265 3.905 4.170 -0.000 0.000 0.250 109 I C 2.360 178.479 176.117 0.004 0.000 1.096 109 I CA 1.535 62.838 61.300 0.006 0.000 1.358 109 I CB -0.941 37.060 38.000 0.001 0.000 1.047 109 I HN 0.351 nan 8.210 nan 0.000 0.422 110 L N -0.571 120.656 121.223 0.006 0.000 2.202 110 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 110 L C 2.386 179.263 176.870 0.012 0.000 1.083 110 L CA 0.837 55.681 54.840 0.007 0.000 0.790 110 L CB -0.490 41.572 42.059 0.006 0.000 0.942 110 L HN 0.264 nan 8.230 nan 0.000 0.452 111 E N 0.899 121.107 120.200 0.014 0.000 2.028 111 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 111 E C 1.536 178.150 176.600 0.023 0.000 0.984 111 E CA 0.574 56.985 56.400 0.018 0.000 0.800 111 E CB 0.084 29.795 29.700 0.018 0.000 0.758 111 E HN 0.349 nan 8.360 nan 0.000 0.448 112 L N 0.459 121.697 121.223 0.025 0.000 2.994 112 L HA 0.102 4.442 4.340 -0.000 0.000 0.256 112 L C 0.795 177.680 176.870 0.026 0.000 1.315 112 L CA 0.183 55.043 54.840 0.032 0.000 1.143 112 L CB -0.277 41.803 42.059 0.035 0.000 1.530 112 L HN 0.171 nan 8.230 nan 0.000 0.422 113 A N -0.879 121.955 122.820 0.023 0.000 2.701 113 A HA 0.502 4.822 4.320 -0.000 0.000 0.241 113 A C 1.404 179.002 177.584 0.024 0.000 1.231 113 A CA 0.440 52.487 52.037 0.017 0.000 1.003 113 A CB 0.541 19.545 19.000 0.008 0.000 1.281 113 A HN 0.481 nan 8.150 nan 0.000 0.600 114 G N -0.536 108.281 108.800 0.027 0.000 2.157 114 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.248 114 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.248 114 G C 0.235 175.149 174.900 0.022 0.000 0.979 114 G CA 0.184 45.301 45.100 0.028 0.000 0.650 114 G HN 1.083 nan 8.290 nan 0.000 0.529 115 V N 0.436 120.362 119.914 0.019 0.000 2.834 115 V HA 0.727 4.846 4.120 -0.000 0.000 0.301 115 V C 1.293 177.397 176.094 0.016 0.000 1.066 115 V CA 0.904 63.214 62.300 0.017 0.000 1.052 115 V CB 1.463 33.295 31.823 0.014 0.000 1.021 115 V HN 0.836 nan 8.190 nan 0.000 0.480 116 T N -2.713 111.850 114.554 0.015 0.000 3.328 116 T HA 0.213 4.563 4.350 -0.000 0.000 0.297 116 T C -0.160 174.547 174.700 0.012 0.000 0.882 116 T CA -0.146 61.962 62.100 0.013 0.000 0.906 116 T CB 0.193 69.070 68.868 0.013 0.000 1.210 116 T HN 0.631 nan 8.240 nan 0.000 0.631 117 D N 1.105 121.512 120.400 0.012 0.000 2.381 117 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 117 D C -1.665 174.642 176.300 0.011 0.000 1.297 117 D CA -0.265 53.742 54.000 0.011 0.000 0.931 117 D CB 1.866 42.673 40.800 0.012 0.000 1.334 117 D HN 0.238 nan 8.370 nan 0.000 0.535 118 I N 1.445 122.020 120.570 0.009 0.000 2.569 118 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 118 I C -1.691 174.428 176.117 0.004 0.000 1.088 118 I CA -0.543 60.761 61.300 0.007 0.000 1.047 118 I CB 2.002 40.006 38.000 0.006 0.000 1.237 118 I HN 0.129 nan 8.210 nan 0.000 0.421 119 L N 6.878 128.102 121.223 0.002 0.000 2.265 119 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 119 L C -0.133 176.734 176.870 -0.003 0.000 1.033 119 L CA -0.293 54.547 54.840 0.000 0.000 0.814 119 L CB 1.381 43.441 42.059 0.001 0.000 1.203 119 L HN 0.685 nan 8.230 nan 0.000 0.423 120 T N 2.041 116.593 114.554 -0.003 0.000 2.956 120 T HA 0.618 4.968 4.350 -0.000 0.000 0.312 120 T C -1.108 173.590 174.700 -0.004 0.000 1.151 120 T CA -0.735 61.362 62.100 -0.005 0.000 1.024 120 T CB 2.117 70.982 68.868 -0.005 0.000 1.140 120 T HN 0.624 nan 8.240 nan 0.000 0.473 121 K N 2.444 122.841 120.400 -0.005 0.000 2.551 121 K HA 0.528 4.848 4.320 -0.000 0.000 0.269 121 K C -0.932 175.667 176.600 -0.003 0.000 0.949 121 K CA -0.696 55.589 56.287 -0.003 0.000 0.849 121 K CB 2.079 34.577 32.500 -0.003 0.000 1.411 121 K HN 0.771 nan 8.250 nan 0.000 0.432 122 E N 2.542 122.740 120.200 -0.002 0.000 2.314 122 E HA 0.501 4.851 4.350 -0.000 0.000 0.262 122 E C -0.490 176.109 176.600 -0.001 0.000 1.093 122 E CA -0.664 55.735 56.400 -0.000 0.000 0.908 122 E CB 1.137 30.835 29.700 -0.002 0.000 1.091 122 E HN 0.312 nan 8.360 nan 0.000 0.425 123 L N -0.265 120.958 121.223 0.000 0.000 2.502 123 L HA 0.540 4.880 4.340 -0.000 0.000 0.253 123 L C 0.607 177.475 176.870 -0.003 0.000 1.070 123 L CA -0.740 54.099 54.840 -0.002 0.000 0.871 123 L CB 1.618 43.676 42.059 -0.002 0.000 1.487 123 L HN 0.855 nan 8.230 nan 0.000 0.408 124 G N 0.757 109.552 108.800 -0.007 0.000 2.564 124 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.273 124 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.273 124 G C 0.002 174.894 174.900 -0.013 0.000 1.242 124 G CA 0.216 45.309 45.100 -0.012 0.000 0.951 124 G HN 0.790 nan 8.290 nan 0.000 0.564 125 S N -0.118 115.572 115.700 -0.017 0.000 2.549 125 S HA 0.373 4.843 4.470 -0.000 0.000 0.283 125 S C 1.356 175.947 174.600 -0.015 0.000 1.320 125 S CA 0.467 58.655 58.200 -0.020 0.000 1.058 125 S CB 0.381 63.563 63.200 -0.029 0.000 0.882 125 S HN 0.587 nan 8.310 nan 0.000 0.498 126 R N 2.841 123.330 120.500 -0.019 0.000 2.480 126 R HA 0.154 4.494 4.340 -0.000 0.000 0.277 126 R C 0.141 176.423 176.300 -0.029 0.000 1.008 126 R CA -0.337 55.752 56.100 -0.018 0.000 1.090 126 R CB -0.203 30.088 30.300 -0.016 0.000 1.234 126 R HN 0.543 nan 8.270 nan 0.000 0.549 127 N N 2.360 121.037 118.700 -0.037 0.000 2.374 127 N HA -0.044 4.696 4.740 -0.000 0.000 0.269 127 N C -1.798 173.665 175.510 -0.079 0.000 1.310 127 N CA -1.278 51.736 53.050 -0.061 0.000 0.877 127 N CB 1.076 39.519 38.487 -0.073 0.000 1.096 127 N HN -0.068 nan 8.380 nan 0.000 0.484 128 P HA -0.238 nan 4.420 nan 0.000 0.206 128 P C 1.622 178.828 177.300 -0.156 0.000 1.142 128 P CA 1.615 64.659 63.100 -0.093 0.000 0.946 128 P CB 0.057 31.703 31.700 -0.089 0.000 0.777 129 I N -1.389 119.031 120.570 -0.249 0.000 2.132 129 I HA -0.394 3.776 4.170 -0.000 0.000 0.238 129 I C 2.102 177.921 176.117 -0.497 0.000 1.012 129 I CA 2.261 63.292 61.300 -0.449 0.000 1.288 129 I CB -1.201 36.471 38.000 -0.546 0.000 0.997 129 I HN 0.029 nan 8.210 nan 0.000 0.402 130 N N 0.406 118.924 118.700 -0.303 0.000 2.188 130 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 130 N C 1.736 177.240 175.510 -0.009 0.000 1.018 130 N CA 0.964 53.951 53.050 -0.106 0.000 0.858 130 N CB -0.102 38.414 38.487 0.048 0.000 0.989 130 N HN 0.269 nan 8.380 nan 0.000 0.426 131 I N 0.606 121.150 120.570 -0.045 0.000 2.315 131 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 131 I C 2.076 178.174 176.117 -0.031 0.000 1.117 131 I CA 0.611 61.904 61.300 -0.011 0.000 1.404 131 I CB -1.289 36.699 38.000 -0.020 0.000 1.071 131 I HN 0.054 nan 8.210 nan 0.000 0.419 132 A N 1.016 123.796 122.820 -0.066 0.000 1.842 132 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 132 A C 2.165 179.770 177.584 0.035 0.000 1.206 132 A CA 1.742 53.771 52.037 -0.014 0.000 0.630 132 A CB -1.341 17.652 19.000 -0.011 0.000 0.839 132 A HN 0.342 nan 8.150 nan 0.000 0.447 133 Y N -0.110 120.013 120.300 -0.295 0.000 2.181 133 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 133 Y C 3.006 178.631 175.900 -0.457 0.000 1.179 133 Y CA 0.493 58.296 58.100 -0.495 0.000 1.179 133 Y CB -1.453 36.411 38.460 -0.994 0.000 0.973 133 Y HN 0.374 nan 8.280 nan 0.000 0.519 134 A N -0.401 122.329 122.820 -0.150 0.000 1.902 134 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 134 A C 2.350 179.922 177.584 -0.020 0.000 1.181 134 A CA 2.260 54.284 52.037 -0.022 0.000 0.623 134 A CB -1.123 17.936 19.000 0.098 0.000 0.818 134 A HN 0.453 nan 8.150 nan 0.000 0.443 135 T N 0.156 114.697 114.554 -0.022 0.000 2.777 135 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 135 T C 1.974 176.656 174.700 -0.030 0.000 1.040 135 T CA 1.497 63.586 62.100 -0.018 0.000 1.141 135 T CB -0.258 68.603 68.868 -0.012 0.000 0.868 135 T HN 0.292 nan 8.240 nan 0.000 0.444 136 M N 1.410 120.981 119.600 -0.048 0.000 2.200 136 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 136 M C 2.346 178.611 176.300 -0.059 0.000 1.074 136 M CA 1.442 56.704 55.300 -0.062 0.000 1.098 136 M CB -1.286 31.253 32.600 -0.102 0.000 1.268 136 M HN 0.092 nan 8.290 nan 0.000 0.432 137 E N 0.319 120.472 120.200 -0.079 0.000 2.333 137 E HA -0.108 4.242 4.350 -0.000 0.000 0.200 137 E C 1.848 178.436 176.600 -0.020 0.000 1.010 137 E CA 1.081 57.449 56.400 -0.053 0.000 0.841 137 E CB -0.092 29.574 29.700 -0.057 0.000 0.757 137 E HN 0.464 nan 8.360 nan 0.000 0.508 138 A N 0.679 123.487 122.820 -0.020 0.000 1.832 138 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 138 A C 2.377 179.951 177.584 -0.017 0.000 1.200 138 A CA 1.087 53.115 52.037 -0.015 0.000 0.610 138 A CB -0.806 18.183 19.000 -0.017 0.000 0.842 138 A HN 0.252 nan 8.150 nan 0.000 0.444 139 L N -0.754 120.459 121.223 -0.018 0.000 2.013 139 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 139 L C 2.594 179.464 176.870 0.000 0.000 1.073 139 L CA 1.786 56.621 54.840 -0.009 0.000 0.753 139 L CB -0.468 41.583 42.059 -0.013 0.000 0.890 139 L HN 0.443 nan 8.230 nan 0.000 0.432 140 R N 0.287 120.780 120.500 -0.010 0.000 2.425 140 R HA -0.151 4.189 4.340 -0.000 0.000 0.206 140 R C 1.232 177.538 176.300 0.010 0.000 1.117 140 R CA 0.755 56.852 56.100 -0.006 0.000 1.098 140 R CB 0.029 30.316 30.300 -0.022 0.000 0.843 140 R HN 0.560 nan 8.270 nan 0.000 0.480 141 Q N -0.686 119.128 119.800 0.023 0.000 2.126 141 Q HA 0.148 4.488 4.340 -0.000 0.000 0.233 141 Q C -0.476 175.580 176.000 0.094 0.000 0.788 141 Q CA -0.310 55.519 55.803 0.042 0.000 0.968 141 Q CB 0.766 29.521 28.738 0.028 0.000 1.163 141 Q HN 0.213 nan 8.270 nan 0.000 0.471 142 L N 2.823 124.114 121.223 0.113 0.000 2.534 142 L HA 0.029 4.369 4.340 -0.000 0.000 0.271 142 L C 0.103 177.082 176.870 0.182 0.000 1.178 142 L CA 0.446 55.449 54.840 0.271 0.000 0.907 142 L CB 0.107 42.283 42.059 0.195 0.000 1.164 142 L HN -0.115 nan 8.230 nan 0.000 0.482 143 R N 1.670 122.250 120.500 0.133 0.000 2.407 143 R HA 0.380 4.720 4.340 -0.000 0.000 0.303 143 R C 0.124 176.336 176.300 -0.146 0.000 0.981 143 R CA -0.568 55.509 56.100 -0.037 0.000 0.905 143 R CB 1.443 31.711 30.300 -0.053 0.000 1.099 143 R HN 0.674 nan 8.270 nan 0.000 0.459 144 T N -1.327 113.180 114.554 -0.077 0.000 2.899 144 T HA 0.100 4.450 4.350 -0.000 0.000 0.284 144 T C 1.296 175.943 174.700 -0.088 0.000 1.004 144 T CA -0.662 61.390 62.100 -0.080 0.000 1.043 144 T CB 1.203 70.051 68.868 -0.034 0.000 1.013 144 T HN 0.439 nan 8.240 nan 0.000 0.518 145 K N 1.758 122.109 120.400 -0.081 0.000 2.173 145 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 145 K C 2.096 178.670 176.600 -0.044 0.000 1.046 145 K CA 2.066 58.313 56.287 -0.065 0.000 0.929 145 K CB -1.130 31.341 32.500 -0.047 0.000 0.720 145 K HN 0.760 nan 8.250 nan 0.000 0.453 146 A N 0.900 123.699 122.820 -0.035 0.000 1.832 146 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 146 A C 1.827 179.397 177.584 -0.023 0.000 1.200 146 A CA 1.897 53.920 52.037 -0.023 0.000 0.610 146 A CB -1.049 17.942 19.000 -0.016 0.000 0.842 146 A HN 0.460 nan 8.150 nan 0.000 0.444 147 D N -0.263 120.122 120.400 -0.025 0.000 2.191 147 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 147 D C 1.841 178.127 176.300 -0.022 0.000 1.003 147 D CA 1.429 55.417 54.000 -0.020 0.000 0.867 147 D CB -0.410 40.379 40.800 -0.019 0.000 0.926 147 D HN 0.213 nan 8.370 nan 0.000 0.450 148 V N 1.505 121.397 119.914 -0.036 0.000 2.216 148 V HA -0.240 3.880 4.120 -0.000 0.000 0.243 148 V C 2.291 178.372 176.094 -0.022 0.000 1.044 148 V CA 2.188 64.467 62.300 -0.035 0.000 0.995 148 V CB -0.770 31.021 31.823 -0.053 0.000 0.633 148 V HN 0.392 nan 8.190 nan 0.000 0.446 149 E N 0.703 120.890 120.200 -0.022 0.000 2.472 149 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 149 E C 2.131 178.724 176.600 -0.011 0.000 1.046 149 E CA 0.738 57.129 56.400 -0.015 0.000 0.871 149 E CB -0.354 29.337 29.700 -0.015 0.000 0.806 149 E HN 0.513 nan 8.360 nan 0.000 0.533 150 R N 0.938 121.432 120.500 -0.011 0.000 2.276 150 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 150 R C 1.728 178.025 176.300 -0.005 0.000 1.017 150 R CA 0.446 56.541 56.100 -0.007 0.000 1.010 150 R CB 0.100 30.396 30.300 -0.007 0.000 0.900 150 R HN 0.283 nan 8.270 nan 0.000 0.469 151 L N -1.901 119.318 121.223 -0.006 0.000 2.445 151 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 151 L C 2.317 179.186 176.870 -0.003 0.000 1.053 151 L CA 0.024 54.862 54.840 -0.003 0.000 0.841 151 L CB -0.351 41.707 42.059 -0.002 0.000 1.074 151 L HN -0.058 nan 8.230 nan 0.000 0.479 152 R N 0.908 121.405 120.500 -0.005 0.000 2.237 152 R HA -0.132 4.208 4.340 -0.000 0.000 0.219 152 R C 2.188 178.486 176.300 -0.003 0.000 1.080 152 R CA 1.151 57.249 56.100 -0.004 0.000 0.995 152 R CB 0.124 30.420 30.300 -0.006 0.000 0.875 152 R HN 0.226 nan 8.270 nan 0.000 0.462 153 K N -1.203 119.194 120.400 -0.004 0.000 2.063 153 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 153 K C 1.158 177.757 176.600 -0.002 0.000 1.039 153 K CA 1.193 57.478 56.287 -0.003 0.000 0.957 153 K CB 0.029 32.527 32.500 -0.004 0.000 0.764 153 K HN 0.193 nan 8.250 nan 0.000 0.447 154 G N 2.040 110.839 108.800 -0.001 0.000 2.216 154 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 154 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 154 G C 0.109 175.009 174.900 -0.000 0.000 0.981 154 G CA 1.161 46.261 45.100 -0.001 0.000 0.658 154 G HN 0.615 nan 8.290 nan 0.000 0.539 155 E N 0.000 120.200 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 155 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440