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 3huy_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 0.000 176.306 176.300 0.009 0.000 2.045 5 D CA 0.000 54.019 54.000 0.032 0.000 0.868 5 D CB 0.000 40.742 40.800 -0.096 0.000 0.688 6 F N 2.135 122.084 119.950 -0.002 0.000 2.188 6 F HA 0.316 4.843 4.527 0.000 0.000 0.279 6 F C 2.404 178.204 175.800 -0.000 0.000 1.210 6 F CA -0.095 57.904 58.000 -0.002 0.000 1.200 6 F CB 0.208 39.206 39.000 -0.003 0.000 1.552 6 F HN -0.214 nan 8.300 nan 0.000 0.507 7 E N 0.464 120.814 120.200 0.250 0.000 2.051 7 E HA -0.133 4.217 4.350 0.000 0.000 0.189 7 E C -0.116 176.542 176.600 0.097 0.000 0.979 7 E CA 1.135 57.611 56.400 0.127 0.000 0.803 7 E CB -0.098 29.663 29.700 0.101 0.000 0.761 7 E HN 0.442 nan 8.360 nan 0.000 0.451 8 E N -0.166 120.088 120.200 0.090 0.000 3.117 8 E HA -0.242 4.108 4.350 0.000 0.000 0.156 8 E C -1.130 175.492 176.600 0.037 0.000 1.699 8 E CA 0.236 56.665 56.400 0.048 0.000 0.728 8 E CB -0.779 28.952 29.700 0.052 0.000 1.091 8 E HN 0.017 nan 8.360 nan 0.000 0.369 9 K N 3.348 123.767 120.400 0.031 0.000 2.095 9 K HA 0.565 4.885 4.320 0.000 0.000 0.252 9 K C -0.316 176.302 176.600 0.030 0.000 0.977 9 K CA -0.649 55.656 56.287 0.029 0.000 0.900 9 K CB 1.204 33.721 32.500 0.028 0.000 1.060 9 K HN 0.403 nan 8.250 nan 0.000 0.449 10 M N 6.498 126.118 119.600 0.033 0.000 2.165 10 M HA 0.307 4.787 4.480 0.000 0.000 0.283 10 M C -1.273 175.055 176.300 0.048 0.000 0.978 10 M CA -0.659 54.666 55.300 0.043 0.000 0.948 10 M CB 0.664 33.287 32.600 0.039 0.000 1.599 10 M HN 0.731 nan 8.290 nan 0.000 0.450 11 I N 1.448 122.054 120.570 0.058 0.000 3.842 11 I HA 0.481 4.651 4.170 0.000 0.000 0.273 11 I C 0.467 176.633 176.117 0.081 0.000 1.348 11 I CA -1.256 60.080 61.300 0.059 0.000 0.948 11 I CB 0.228 38.260 38.000 0.053 0.000 1.534 11 I HN 0.606 nan 8.210 nan 0.000 0.656 12 L N 1.473 122.745 121.223 0.081 0.000 4.673 12 L HA -0.188 4.152 4.340 0.000 0.000 0.582 12 L C -0.729 176.224 176.870 0.139 0.000 1.028 12 L CA 1.547 56.450 54.840 0.105 0.000 0.457 12 L CB -0.785 41.341 42.059 0.113 0.000 0.356 12 L HN 0.546 nan 8.230 nan 0.000 1.168 13 I N 5.732 126.382 120.570 0.135 0.000 2.608 13 I HA 0.229 4.399 4.170 0.000 0.000 0.280 13 I C 0.124 176.337 176.117 0.159 0.000 1.186 13 I CA -0.575 60.817 61.300 0.153 0.000 1.081 13 I CB 1.283 39.354 38.000 0.119 0.000 1.272 13 I HN 0.704 nan 8.210 nan 0.000 0.460 14 R N 4.993 125.601 120.500 0.180 0.000 2.944 14 R HA 0.773 5.113 4.340 0.000 0.000 0.233 14 R C -0.524 175.817 176.300 0.067 0.000 1.346 14 R CA -1.045 55.131 56.100 0.126 0.000 1.082 14 R CB 1.799 32.165 30.300 0.110 0.000 1.434 14 R HN 0.444 nan 8.270 nan 0.000 0.510 15 R N 1.153 121.628 120.500 -0.041 0.000 2.472 15 R HA 0.164 4.504 4.340 0.000 0.000 0.294 15 R C -1.313 174.929 176.300 -0.097 0.000 1.243 15 R CA -0.290 55.655 56.100 -0.259 0.000 1.023 15 R CB 1.424 31.533 30.300 -0.318 0.000 1.157 15 R HN 0.873 nan 8.270 nan 0.000 0.530 16 T N 1.085 115.593 114.554 -0.078 0.000 2.762 16 T HA 0.584 4.934 4.350 0.000 0.000 0.303 16 T C 0.140 174.825 174.700 -0.024 0.000 0.977 16 T CA -0.620 61.471 62.100 -0.014 0.000 0.961 16 T CB 1.418 70.299 68.868 0.022 0.000 0.944 16 T HN 0.468 nan 8.240 nan 0.000 0.481 17 A N 4.848 127.643 122.820 -0.042 0.000 2.309 17 A HA 0.728 5.048 4.320 0.000 0.000 0.298 17 A C 0.571 178.045 177.584 -0.185 0.000 1.165 17 A CA -1.164 50.749 52.037 -0.206 0.000 0.821 17 A CB 0.545 19.261 19.000 -0.475 0.000 1.102 17 A HN 1.040 nan 8.150 nan 0.000 0.500 18 R N 1.808 122.192 120.500 -0.192 0.000 2.782 18 R HA 0.797 5.137 4.340 0.000 0.000 0.258 18 R C -0.835 175.370 176.300 -0.158 0.000 1.055 18 R CA -0.912 55.111 56.100 -0.129 0.000 1.065 18 R CB 0.733 30.986 30.300 -0.078 0.000 1.172 18 R HN 0.454 nan 8.270 nan 0.000 0.510 19 M N 1.577 121.112 119.600 -0.108 0.000 2.268 19 M HA 0.334 4.814 4.480 0.000 0.000 0.344 19 M C -0.729 175.527 176.300 -0.073 0.000 1.106 19 M CA -0.442 54.798 55.300 -0.100 0.000 1.010 19 M CB 1.445 33.998 32.600 -0.078 0.000 1.649 19 M HN 0.628 nan 8.290 nan 0.000 0.443 20 Q N 1.945 121.701 119.800 -0.072 0.000 2.284 20 Q HA 0.593 4.933 4.340 0.000 0.000 0.269 20 Q C -1.268 174.707 176.000 -0.041 0.000 1.026 20 Q CA -0.406 55.368 55.803 -0.048 0.000 0.831 20 Q CB 2.381 31.092 28.738 -0.044 0.000 1.322 20 Q HN 0.894 nan 8.270 nan 0.000 0.419 21 A N 1.493 124.296 122.820 -0.029 0.000 2.610 21 A HA 0.277 4.597 4.320 0.000 0.000 0.250 21 A C 1.243 178.814 177.584 -0.021 0.000 0.978 21 A CA 1.836 53.859 52.037 -0.022 0.000 0.827 21 A CB -0.792 18.198 19.000 -0.015 0.000 0.867 21 A HN 1.712 nan 8.150 nan 0.000 0.495 22 G N 0.909 109.697 108.800 -0.019 0.000 2.175 22 G HA2 0.322 4.282 3.960 0.000 0.000 0.244 22 G HA3 0.322 4.282 3.960 0.000 0.000 0.244 22 G C 1.393 176.280 174.900 -0.020 0.000 0.982 22 G CA 0.751 45.842 45.100 -0.014 0.000 0.641 22 G HN 3.178 nan 8.290 nan 0.000 0.527 23 G N -0.818 107.959 108.800 -0.038 0.000 2.302 23 G HA2 0.554 4.514 3.960 0.000 0.000 0.264 23 G HA3 0.554 4.514 3.960 0.000 0.000 0.264 23 G C -0.607 174.229 174.900 -0.107 0.000 1.335 23 G CA 0.328 45.394 45.100 -0.057 0.000 0.982 23 G HN 1.436 nan 8.290 nan 0.000 0.473 24 R N -0.317 120.077 120.500 -0.176 0.000 2.740 24 R HA 0.831 5.171 4.340 0.000 0.000 0.282 24 R C -0.841 175.198 176.300 -0.435 0.000 0.969 24 R CA -1.039 54.865 56.100 -0.328 0.000 0.918 24 R CB 2.048 32.068 30.300 -0.465 0.000 1.175 24 R HN 0.550 nan 8.270 nan 0.000 0.464 25 R N 2.672 122.939 120.500 -0.388 0.000 2.435 25 R HA 0.266 4.606 4.340 0.000 0.000 0.308 25 R C -0.358 175.786 176.300 -0.261 0.000 0.975 25 R CA -0.546 55.417 56.100 -0.228 0.000 0.867 25 R CB 0.866 31.133 30.300 -0.055 0.000 1.171 25 R HN 0.458 nan 8.270 nan 0.000 0.470 26 F N 1.757 121.674 119.950 -0.054 0.000 2.052 26 F HA 0.255 4.782 4.527 0.000 0.000 0.276 26 F C 1.171 176.899 175.800 -0.120 0.000 1.364 26 F CA 0.155 58.077 58.000 -0.131 0.000 1.127 26 F CB -0.157 38.692 39.000 -0.252 0.000 1.266 26 F HN 0.448 nan 8.300 nan 0.000 0.560 27 R N -2.050 118.480 120.500 0.050 0.000 4.011 27 R HA 0.172 4.512 4.340 0.000 0.000 0.240 27 R C -2.566 173.593 176.300 -0.235 0.000 0.887 27 R CA -0.781 55.351 56.100 0.053 0.000 0.782 27 R CB -0.643 29.691 30.300 0.057 0.000 1.409 27 R HN 0.276 nan 8.270 nan 0.000 0.498 28 F N -0.106 119.872 119.950 0.046 0.000 2.569 28 F HA 0.646 5.173 4.527 0.000 0.000 0.312 28 F C 0.660 176.439 175.800 -0.035 0.000 1.109 28 F CA 0.069 58.081 58.000 0.020 0.000 0.919 28 F CB 2.645 41.642 39.000 -0.005 0.000 1.211 28 F HN 0.610 nan 8.300 nan 0.000 0.446 29 G N 0.845 109.732 108.800 0.145 0.000 2.420 29 G HA2 0.767 4.728 3.960 0.000 0.000 0.331 29 G HA3 0.767 4.728 3.960 0.000 0.000 0.331 29 G C -1.735 173.190 174.900 0.040 0.000 1.168 29 G CA -0.906 44.185 45.100 -0.015 0.000 0.936 29 G HN 0.916 nan 8.290 nan 0.000 0.479 30 A N 1.763 124.472 122.820 -0.185 0.000 2.465 30 A HA 0.592 4.912 4.320 0.000 0.000 0.292 30 A C -1.473 176.208 177.584 0.161 0.000 1.041 30 A CA -0.482 51.581 52.037 0.042 0.000 0.718 30 A CB 1.739 20.739 19.000 -0.001 0.000 1.266 30 A HN 0.806 nan 8.150 nan 0.000 0.403 31 L N 4.064 125.486 121.223 0.330 0.000 2.287 31 L HA 0.760 5.100 4.340 0.000 0.000 0.287 31 L C -0.927 176.055 176.870 0.186 0.000 1.022 31 L CA -0.201 54.861 54.840 0.369 0.000 0.814 31 L CB 1.125 43.376 42.059 0.321 0.000 1.217 31 L HN 0.524 nan 8.230 nan 0.000 0.420 32 V N 5.083 125.087 119.914 0.150 0.000 3.046 32 V HA 0.671 4.791 4.120 0.000 0.000 0.316 32 V C -0.457 175.669 176.094 0.052 0.000 1.104 32 V CA -0.761 61.590 62.300 0.083 0.000 1.006 32 V CB 2.683 34.543 31.823 0.061 0.000 1.058 32 V HN 0.482 nan 8.190 nan 0.000 0.440 33 V N 1.957 121.884 119.914 0.022 0.000 2.686 33 V HA 0.557 4.677 4.120 0.000 0.000 0.306 33 V C -0.786 175.287 176.094 -0.035 0.000 1.065 33 V CA -0.505 61.788 62.300 -0.012 0.000 0.894 33 V CB 2.180 34.001 31.823 -0.003 0.000 1.004 33 V HN 0.591 nan 8.190 nan 0.000 0.424 34 V N 3.501 123.354 119.914 -0.101 0.000 2.555 34 V HA 1.010 5.130 4.120 0.000 0.000 0.302 34 V C 0.523 176.506 176.094 -0.184 0.000 1.038 34 V CA 0.317 62.522 62.300 -0.158 0.000 0.887 34 V CB 1.597 33.230 31.823 -0.318 0.000 0.991 34 V HN 1.087 nan 8.190 nan 0.000 0.434 35 G N 2.649 111.446 108.800 -0.004 0.000 2.706 35 G HA2 0.615 4.575 3.960 0.000 0.000 0.307 35 G HA3 0.615 4.575 3.960 0.000 0.000 0.307 35 G C -0.800 174.336 174.900 0.392 0.000 1.307 35 G CA 0.268 45.450 45.100 0.138 0.000 0.790 35 G HN 0.626 nan 8.290 nan 0.000 0.503 36 D N -2.785 117.773 120.400 0.265 0.000 2.345 36 D HA 0.081 4.721 4.640 0.000 0.000 0.290 36 D C 0.966 177.313 176.300 0.079 0.000 1.107 36 D CA -0.071 54.028 54.000 0.165 0.000 0.836 36 D CB 0.195 41.068 40.800 0.120 0.000 1.406 36 D HN 0.605 nan 8.370 nan 0.000 0.532 37 R N -0.354 120.190 120.500 0.074 0.000 3.854 37 R HA -0.128 4.212 4.340 0.000 0.000 0.352 37 R C 0.305 176.624 176.300 0.031 0.000 1.156 37 R CA 0.885 57.010 56.100 0.042 0.000 0.917 37 R CB -2.024 28.295 30.300 0.032 0.000 1.471 37 R HN 0.219 nan 8.270 nan 0.000 0.521 38 Q N -0.845 118.978 119.800 0.039 0.000 2.245 38 Q HA 0.214 4.554 4.340 0.000 0.000 0.236 38 Q C 1.270 177.287 176.000 0.028 0.000 0.842 38 Q CA 1.209 57.027 55.803 0.025 0.000 0.945 38 Q CB 1.948 30.696 28.738 0.017 0.000 1.122 38 Q HN 0.573 nan 8.270 nan 0.000 0.506 39 G N 1.188 110.011 108.800 0.040 0.000 2.507 39 G HA2 -0.103 3.857 3.960 0.000 0.000 0.205 39 G HA3 -0.103 3.857 3.960 0.000 0.000 0.205 39 G C -0.149 174.775 174.900 0.040 0.000 0.996 39 G CA -0.722 44.396 45.100 0.030 0.000 0.776 39 G HN 0.054 nan 8.290 nan 0.000 0.532 40 R N 0.095 120.638 120.500 0.071 0.000 2.538 40 R HA 0.683 5.023 4.340 0.000 0.000 0.292 40 R C -0.664 175.660 176.300 0.041 0.000 1.008 40 R CA -0.605 55.538 56.100 0.072 0.000 0.896 40 R CB 2.837 33.226 30.300 0.149 0.000 1.187 40 R HN 0.573 nan 8.270 nan 0.000 0.440 41 V N -1.560 118.335 119.914 -0.032 0.000 3.007 41 V HA 0.961 5.081 4.120 0.000 0.000 0.311 41 V C -0.243 175.772 176.094 -0.132 0.000 1.120 41 V CA -0.995 61.257 62.300 -0.081 0.000 0.980 41 V CB 2.267 34.063 31.823 -0.045 0.000 1.033 41 V HN 0.848 nan 8.190 nan 0.000 0.429 42 G N 2.342 111.040 108.800 -0.171 0.000 2.744 42 G HA2 0.602 4.562 3.960 0.000 0.000 0.286 42 G HA3 0.602 4.562 3.960 0.000 0.000 0.286 42 G C -1.617 173.212 174.900 -0.119 0.000 1.497 42 G CA -0.671 44.329 45.100 -0.168 0.000 1.070 42 G HN 0.927 nan 8.290 nan 0.000 0.539 43 L N 2.358 123.521 121.223 -0.100 0.000 2.350 43 L HA 0.832 5.172 4.340 0.000 0.000 0.275 43 L C 0.538 177.402 176.870 -0.011 0.000 1.099 43 L CA 0.054 54.863 54.840 -0.052 0.000 0.808 43 L CB 1.554 43.559 42.059 -0.089 0.000 1.149 43 L HN 0.610 nan 8.230 nan 0.000 0.442 44 G N 3.768 112.616 108.800 0.081 0.000 2.733 44 G HA2 0.369 4.329 3.960 0.000 0.000 0.289 44 G HA3 0.369 4.329 3.960 0.000 0.000 0.289 44 G C -1.924 173.140 174.900 0.275 0.000 1.473 44 G CA -0.394 44.804 45.100 0.164 0.000 1.123 44 G HN 0.383 nan 8.290 nan 0.000 0.544 45 F N 3.367 123.409 119.950 0.153 0.000 2.361 45 F HA 0.706 5.233 4.527 0.000 0.000 0.364 45 F C 0.450 176.364 175.800 0.190 0.000 1.120 45 F CA -0.993 57.096 58.000 0.149 0.000 1.102 45 F CB 1.559 40.641 39.000 0.135 0.000 1.183 45 F HN 0.528 nan 8.300 nan 0.000 0.476 46 G N 5.234 113.880 108.800 -0.257 0.000 2.415 46 G HA2 0.595 4.555 3.960 0.000 0.000 0.327 46 G HA3 0.595 4.555 3.960 0.000 0.000 0.327 46 G C -1.464 173.205 174.900 -0.385 0.000 1.182 46 G CA -0.819 44.203 45.100 -0.131 0.000 0.924 46 G HN 0.507 nan 8.290 nan 0.000 0.470 47 K N 0.164 120.431 120.400 -0.221 0.000 2.295 47 K HA 0.946 5.266 4.320 0.000 0.000 0.239 47 K C -0.123 176.474 176.600 -0.005 0.000 0.991 47 K CA -0.440 55.752 56.287 -0.159 0.000 0.845 47 K CB 2.418 34.851 32.500 -0.111 0.000 1.197 47 K HN 1.121 nan 8.250 nan 0.000 0.441 48 A N 0.271 123.125 122.820 0.056 0.000 2.519 48 A HA 0.334 4.654 4.320 0.000 0.000 0.298 48 A C -2.515 175.168 177.584 0.165 0.000 0.963 48 A CA -1.016 51.070 52.037 0.082 0.000 0.624 48 A CB -0.329 18.696 19.000 0.041 0.000 1.356 48 A HN 0.444 nan 8.150 nan 0.000 0.441 49 P HA -0.071 nan 4.420 nan 0.000 0.217 49 P C 0.379 177.821 177.300 0.236 0.000 1.148 49 P CA 2.035 65.253 63.100 0.196 0.000 0.828 49 P CB 0.355 32.120 31.700 0.108 0.000 0.783 50 E N -2.356 117.867 120.200 0.038 0.000 2.336 50 E HA 0.226 4.576 4.350 0.000 0.000 0.267 50 E C 0.813 177.183 176.600 -0.383 0.000 0.906 50 E CA -0.669 55.578 56.400 -0.254 0.000 0.781 50 E CB 1.045 30.635 29.700 -0.183 0.000 1.261 50 E HN -0.359 nan 8.360 nan 0.000 0.436 51 V N 3.809 123.283 119.914 -0.733 0.000 2.233 51 V HA -0.129 3.991 4.120 0.000 0.000 0.247 51 V C -1.241 174.725 176.094 -0.213 0.000 1.050 51 V CA 2.206 64.230 62.300 -0.460 0.000 1.010 51 V CB -1.378 30.165 31.823 -0.466 0.000 0.637 51 V HN 0.670 nan 8.190 nan 0.000 0.444 52 P HA -0.201 nan 4.420 nan 0.000 0.216 52 P C 1.773 179.020 177.300 -0.089 0.000 1.167 52 P CA 1.662 64.692 63.100 -0.117 0.000 0.914 52 P CB -0.146 31.487 31.700 -0.111 0.000 0.793 53 L N -0.943 120.226 121.223 -0.090 0.000 2.017 53 L HA -0.166 4.174 4.340 0.000 0.000 0.208 53 L C 2.570 179.408 176.870 -0.054 0.000 1.073 53 L CA 2.289 57.088 54.840 -0.067 0.000 0.745 53 L CB -1.956 40.070 42.059 -0.057 0.000 0.894 53 L HN -0.093 nan 8.230 nan 0.000 0.432 54 A N -0.402 122.388 122.820 -0.051 0.000 1.917 54 A HA -0.188 4.132 4.320 0.000 0.000 0.219 54 A C 2.346 179.908 177.584 -0.036 0.000 1.182 54 A CA 2.333 54.349 52.037 -0.036 0.000 0.633 54 A CB -1.093 17.900 19.000 -0.011 0.000 0.819 54 A HN 0.244 nan 8.150 nan 0.000 0.448 55 V N -0.289 119.603 119.914 -0.036 0.000 2.427 55 V HA -0.236 3.884 4.120 0.000 0.000 0.248 55 V C 2.668 178.754 176.094 -0.013 0.000 1.051 55 V CA 1.962 64.252 62.300 -0.017 0.000 1.048 55 V CB -0.835 30.975 31.823 -0.021 0.000 0.666 55 V HN 0.646 nan 8.190 nan 0.000 0.456 56 Q N 0.887 120.670 119.800 -0.029 0.000 2.016 56 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 56 Q C 2.396 178.377 176.000 -0.033 0.000 0.978 56 Q CA 2.100 57.885 55.803 -0.031 0.000 0.833 56 Q CB -0.125 28.583 28.738 -0.050 0.000 0.895 56 Q HN 0.651 nan 8.270 nan 0.000 0.427 57 K N -0.293 120.076 120.400 -0.052 0.000 2.097 57 K HA -0.114 4.206 4.320 0.000 0.000 0.206 57 K C 1.979 178.549 176.600 -0.049 0.000 1.049 57 K CA 1.128 57.362 56.287 -0.088 0.000 0.933 57 K CB -0.140 32.337 32.500 -0.038 0.000 0.717 57 K HN 0.202 nan 8.250 nan 0.000 0.442 58 A N 0.788 123.635 122.820 0.044 0.000 1.858 58 A HA -0.092 4.228 4.320 0.000 0.000 0.216 58 A C 2.403 180.034 177.584 0.079 0.000 1.190 58 A CA 1.955 54.066 52.037 0.125 0.000 0.617 58 A CB -1.495 17.543 19.000 0.064 0.000 0.827 58 A HN 0.533 nan 8.150 nan 0.000 0.443 59 G N -1.546 107.273 108.800 0.032 0.000 2.469 59 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 59 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 59 G C 1.493 176.391 174.900 -0.002 0.000 1.136 59 G CA 1.479 46.588 45.100 0.015 0.000 0.759 59 G HN 0.581 nan 8.290 nan 0.000 0.562 60 Y N 1.068 121.258 120.300 -0.183 0.000 2.014 60 Y HA -0.235 4.315 4.550 0.000 0.000 0.270 60 Y C 2.689 178.451 175.900 -0.230 0.000 1.145 60 Y CA 1.602 59.537 58.100 -0.274 0.000 1.106 60 Y CB -0.900 37.270 38.460 -0.483 0.000 0.968 60 Y HN 0.281 nan 8.280 nan 0.000 0.484 61 Y N 0.272 120.461 120.300 -0.186 0.000 2.256 61 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 61 Y C 2.710 178.482 175.900 -0.212 0.000 1.155 61 Y CA 0.882 58.826 58.100 -0.260 0.000 1.203 61 Y CB -1.572 36.845 38.460 -0.072 0.000 0.980 61 Y HN 0.281 nan 8.280 nan 0.000 0.530 62 A N 1.055 123.865 122.820 -0.018 0.000 1.881 62 A HA -0.346 3.974 4.320 0.000 0.000 0.219 62 A C 2.321 179.797 177.584 -0.181 0.000 1.215 62 A CA 2.687 54.673 52.037 -0.085 0.000 0.648 62 A CB -0.859 18.083 19.000 -0.097 0.000 0.832 62 A HN 0.512 nan 8.150 nan 0.000 0.455 63 R N -1.342 119.017 120.500 -0.235 0.000 2.120 63 R HA -0.088 4.252 4.340 0.000 0.000 0.234 63 R C 2.078 178.257 176.300 -0.201 0.000 1.123 63 R CA 1.398 57.338 56.100 -0.266 0.000 0.975 63 R CB -0.270 29.909 30.300 -0.202 0.000 0.866 63 R HN 0.403 nan 8.270 nan 0.000 0.446 64 R N 1.440 121.809 120.500 -0.218 0.000 2.343 64 R HA -0.010 4.330 4.340 0.000 0.000 0.202 64 R C -0.676 175.562 176.300 -0.103 0.000 1.023 64 R CA 0.467 56.466 56.100 -0.170 0.000 1.084 64 R CB -0.323 29.855 30.300 -0.202 0.000 0.956 64 R HN 0.113 nan 8.270 nan 0.000 0.478 65 N N -0.539 118.091 118.700 -0.117 0.000 3.111 65 N HA 0.071 4.811 4.740 0.000 0.000 0.200 65 N C -1.052 174.382 175.510 -0.126 0.000 1.464 65 N CA -0.253 52.732 53.050 -0.109 0.000 0.758 65 N CB 0.236 38.658 38.487 -0.109 0.000 1.548 65 N HN -0.151 nan 8.380 nan 0.000 0.595 66 M N 0.232 119.765 119.600 -0.113 0.000 2.365 66 M HA 0.658 5.138 4.480 0.000 0.000 0.222 66 M C -0.180 176.074 176.300 -0.077 0.000 0.878 66 M CA -1.086 54.147 55.300 -0.112 0.000 1.637 66 M CB 0.022 32.560 32.600 -0.103 0.000 1.178 66 M HN 0.082 nan 8.290 nan 0.000 0.828 67 V N 0.089 119.972 119.914 -0.051 0.000 2.946 67 V HA 0.174 4.294 4.120 0.000 0.000 0.258 67 V C -1.413 174.673 176.094 -0.014 0.000 1.726 67 V CA -0.812 61.467 62.300 -0.034 0.000 0.940 67 V CB 2.114 33.911 31.823 -0.044 0.000 1.309 67 V HN 0.915 nan 8.190 nan 0.000 0.458 68 E N 4.695 124.890 120.200 -0.008 0.000 2.410 68 E HA 0.608 4.958 4.350 0.000 0.000 0.255 68 E C -0.958 175.640 176.600 -0.005 0.000 1.194 68 E CA -0.478 55.922 56.400 -0.001 0.000 0.955 68 E CB 1.401 31.100 29.700 -0.003 0.000 0.988 68 E HN 0.647 nan 8.360 nan 0.000 0.461 69 V N 2.358 122.270 119.914 -0.004 0.000 2.614 69 V HA 0.159 4.279 4.120 0.000 0.000 0.281 69 V C -2.259 173.824 176.094 -0.017 0.000 1.031 69 V CA -1.254 61.040 62.300 -0.010 0.000 0.899 69 V CB 1.651 33.472 31.823 -0.003 0.000 1.037 69 V HN 0.667 nan 8.190 nan 0.000 0.456 70 P HA 0.041 nan 4.420 nan 0.000 0.278 70 P C 0.628 177.901 177.300 -0.045 0.000 1.366 70 P CA 0.297 63.370 63.100 -0.044 0.000 0.750 70 P CB -0.073 31.583 31.700 -0.073 0.000 1.271 71 L N 0.291 121.496 121.223 -0.030 0.000 2.795 71 L HA -0.188 4.152 4.340 0.000 0.000 0.290 71 L C 0.843 177.698 176.870 -0.026 0.000 1.206 71 L CA 1.092 55.918 54.840 -0.024 0.000 0.919 71 L CB -0.101 41.952 42.059 -0.010 0.000 1.227 71 L HN 0.166 nan 8.230 nan 0.000 0.483 72 Q N 5.318 125.101 119.800 -0.028 0.000 2.788 72 Q HA 0.173 4.513 4.340 0.000 0.000 0.261 72 Q C -0.301 175.689 176.000 -0.015 0.000 1.029 72 Q CA -0.257 55.531 55.803 -0.025 0.000 0.848 72 Q CB 0.610 29.327 28.738 -0.035 0.000 1.185 72 Q HN 0.675 nan 8.270 nan 0.000 0.482 73 N N 1.008 119.702 118.700 -0.010 0.000 2.681 73 N HA -0.204 4.536 4.740 0.000 0.000 0.265 73 N C 0.580 176.087 175.510 -0.004 0.000 1.157 73 N CA 0.198 53.244 53.050 -0.006 0.000 0.674 73 N CB -0.630 37.854 38.487 -0.005 0.000 0.887 73 N HN 0.923 nan 8.380 nan 0.000 0.557 74 G N 0.276 109.075 108.800 -0.002 0.000 2.249 74 G HA2 -0.424 3.536 3.960 0.000 0.000 0.269 74 G HA3 -0.424 3.536 3.960 0.000 0.000 0.269 74 G C 0.529 175.430 174.900 0.000 0.000 0.979 74 G CA 2.095 47.195 45.100 0.000 0.000 0.644 74 G HN 0.815 nan 8.290 nan 0.000 0.546 75 T N -1.470 113.082 114.554 -0.003 0.000 1.878 75 T HA 0.756 5.106 4.350 0.000 0.000 0.182 75 T C 0.220 174.915 174.700 -0.008 0.000 0.686 75 T CA 0.653 62.752 62.100 -0.002 0.000 1.483 75 T CB 0.536 69.404 68.868 0.000 0.000 3.294 75 T HN 0.723 nan 8.240 nan 0.000 0.405 76 I N 0.809 121.369 120.570 -0.015 0.000 2.882 76 I HA 0.357 4.527 4.170 0.000 0.000 0.298 76 I C -1.914 174.163 176.117 -0.068 0.000 1.462 76 I CA -2.285 58.995 61.300 -0.034 0.000 1.000 76 I CB 2.731 40.729 38.000 -0.004 0.000 1.340 76 I HN 0.352 nan 8.210 nan 0.000 0.462 77 P HA -0.075 nan 4.420 nan 0.000 0.222 77 P C -0.393 176.790 177.300 -0.196 0.000 1.147 77 P CA 1.449 64.397 63.100 -0.252 0.000 0.790 77 P CB 0.087 31.526 31.700 -0.434 0.000 0.780 78 H N -3.115 115.958 119.070 0.005 0.000 2.883 78 H HA 0.323 4.879 4.556 0.000 0.000 0.266 78 H C -1.288 174.043 175.328 0.006 0.000 1.446 78 H CA -1.154 54.898 56.048 0.005 0.000 1.179 78 H CB 0.081 29.846 29.762 0.005 0.000 1.806 78 H HN -0.161 nan 8.280 nan 0.000 0.467 79 E N 2.034 122.361 120.200 0.212 0.000 2.318 79 E HA 0.612 4.962 4.350 0.000 0.000 0.265 79 E C 0.199 176.825 176.600 0.044 0.000 1.069 79 E CA -0.621 55.846 56.400 0.111 0.000 0.893 79 E CB 1.683 31.411 29.700 0.047 0.000 1.076 79 E HN 0.718 nan 8.360 nan 0.000 0.414 80 I N -3.434 117.164 120.570 0.047 0.000 3.181 80 I HA 0.661 4.831 4.170 0.000 0.000 0.311 80 I C -1.470 174.658 176.117 0.019 0.000 1.287 80 I CA -1.245 60.062 61.300 0.012 0.000 0.958 80 I CB 2.594 40.622 38.000 0.047 0.000 1.294 80 I HN 0.489 nan 8.210 nan 0.000 0.467 81 E N 2.243 122.450 120.200 0.012 0.000 2.317 81 E HA 0.521 4.871 4.350 0.000 0.000 0.270 81 E C -1.650 174.967 176.600 0.029 0.000 0.899 81 E CA -0.605 55.807 56.400 0.020 0.000 0.814 81 E CB 2.741 32.448 29.700 0.011 0.000 1.296 81 E HN 0.449 nan 8.360 nan 0.000 0.404 82 V N 2.796 122.738 119.914 0.045 0.000 2.417 82 V HA 0.254 4.374 4.120 0.000 0.000 0.291 82 V C -0.102 176.042 176.094 0.084 0.000 1.024 82 V CA -0.632 61.707 62.300 0.066 0.000 0.861 82 V CB 1.627 33.499 31.823 0.082 0.000 0.985 82 V HN 0.659 nan 8.190 nan 0.000 0.436 83 E N 3.661 123.908 120.200 0.078 0.000 2.028 83 E HA 0.235 4.585 4.350 0.000 0.000 0.266 83 E C -0.804 175.860 176.600 0.107 0.000 0.962 83 E CA -0.492 55.954 56.400 0.077 0.000 0.784 83 E CB 0.719 30.436 29.700 0.029 0.000 1.114 83 E HN 0.605 nan 8.360 nan 0.000 0.414 84 F N 3.477 123.436 119.950 0.015 0.000 2.662 84 F HA 0.176 4.703 4.527 0.000 0.000 0.365 84 F C 1.182 176.982 175.800 0.001 0.000 1.222 84 F CA 0.844 58.856 58.000 0.021 0.000 1.315 84 F CB -0.448 38.579 39.000 0.045 0.000 1.711 84 F HN 0.710 nan 8.300 nan 0.000 0.651 85 G N 2.128 110.795 108.800 -0.221 0.000 5.155 85 G HA2 -0.383 3.577 3.960 0.000 0.000 0.239 85 G HA3 -0.383 3.577 3.960 0.000 0.000 0.239 85 G C 1.014 175.862 174.900 -0.086 0.000 1.409 85 G CA 0.153 45.125 45.100 -0.213 0.000 0.927 85 G HN 1.102 nan 8.290 nan 0.000 0.710 86 A N -0.628 122.171 122.820 -0.035 0.000 2.066 86 A HA 0.718 5.038 4.320 0.000 0.000 0.198 86 A C 1.244 178.840 177.584 0.020 0.000 1.405 86 A CA 1.622 53.653 52.037 -0.011 0.000 0.973 86 A CB 0.255 19.246 19.000 -0.015 0.000 1.026 86 A HN 1.204 nan 8.150 nan 0.000 0.474 87 S N 1.049 116.783 115.700 0.057 0.000 2.513 87 S HA 0.451 4.921 4.470 0.000 0.000 0.276 87 S C -0.134 174.513 174.600 0.078 0.000 1.254 87 S CA -0.360 57.880 58.200 0.067 0.000 1.053 87 S CB 1.244 64.497 63.200 0.087 0.000 0.958 87 S HN 0.495 nan 8.310 nan 0.000 0.491 88 K N 2.125 122.556 120.400 0.052 0.000 2.313 88 K HA 0.774 5.095 4.320 0.000 0.000 0.235 88 K C -1.291 175.336 176.600 0.044 0.000 1.035 88 K CA -0.872 55.445 56.287 0.049 0.000 0.868 88 K CB 1.324 33.843 32.500 0.030 0.000 1.232 88 K HN 0.660 nan 8.250 nan 0.000 0.459 89 I N 1.633 122.227 120.570 0.040 0.000 2.752 89 I HA 0.212 4.382 4.170 0.000 0.000 0.290 89 I C -1.583 174.551 176.117 0.029 0.000 1.507 89 I CA -0.863 60.457 61.300 0.033 0.000 1.038 89 I CB 1.837 39.859 38.000 0.036 0.000 1.390 89 I HN 0.465 nan 8.210 nan 0.000 0.435 90 V N 4.890 124.818 119.914 0.023 0.000 2.630 90 V HA 0.766 4.886 4.120 0.000 0.000 0.305 90 V C -1.328 174.781 176.094 0.024 0.000 1.046 90 V CA -0.606 61.707 62.300 0.021 0.000 0.934 90 V CB 1.771 33.604 31.823 0.016 0.000 1.003 90 V HN 0.586 nan 8.190 nan 0.000 0.451 91 L N 3.661 124.901 121.223 0.029 0.000 2.518 91 L HA 0.606 4.946 4.340 0.000 0.000 0.262 91 L C -0.180 176.715 176.870 0.042 0.000 0.982 91 L CA -0.033 54.828 54.840 0.035 0.000 0.873 91 L CB 1.375 43.459 42.059 0.042 0.000 1.198 91 L HN 0.848 nan 8.230 nan 0.000 0.427 92 K N 4.576 124.997 120.400 0.035 0.000 2.221 92 K HA 0.717 5.037 4.320 0.000 0.000 0.243 92 K C -2.545 174.076 176.600 0.035 0.000 0.968 92 K CA -1.753 54.557 56.287 0.037 0.000 0.846 92 K CB 2.205 34.721 32.500 0.027 0.000 1.141 92 K HN 0.237 nan 8.250 nan 0.000 0.434 93 P HA 0.350 nan 4.420 nan 0.000 0.280 93 P C -1.652 175.661 177.300 0.021 0.000 1.272 93 P CA -0.501 62.616 63.100 0.028 0.000 0.819 93 P CB 1.633 33.352 31.700 0.032 0.000 1.122 94 A N 0.097 122.926 122.820 0.016 0.000 2.556 94 A HA 0.714 5.034 4.320 0.000 0.000 0.294 94 A C -0.923 176.667 177.584 0.010 0.000 1.091 94 A CA -0.781 51.264 52.037 0.013 0.000 0.704 94 A CB 1.217 20.224 19.000 0.012 0.000 1.300 94 A HN 0.532 nan 8.150 nan 0.000 0.406 95 A N 1.750 124.576 122.820 0.009 0.000 2.366 95 A HA 0.692 5.012 4.320 0.000 0.000 0.272 95 A C -2.443 175.145 177.584 0.006 0.000 1.135 95 A CA -1.442 50.599 52.037 0.007 0.000 0.804 95 A CB -0.598 18.406 19.000 0.007 0.000 1.064 95 A HN 0.539 nan 8.150 nan 0.000 0.499 96 P HA -0.007 nan 4.420 nan 0.000 0.267 96 P C 1.187 178.490 177.300 0.005 0.000 1.158 96 P CA 2.499 65.602 63.100 0.004 0.000 0.756 96 P CB 0.338 32.041 31.700 0.003 0.000 0.766 97 G N 1.194 109.997 108.800 0.005 0.000 2.199 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.254 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.254 97 G C 1.236 176.139 174.900 0.006 0.000 0.982 97 G CA 0.677 45.780 45.100 0.005 0.000 0.632 97 G HN 0.511 nan 8.290 nan 0.000 0.529 98 T N 0.256 114.814 114.554 0.006 0.000 2.668 98 T HA 0.395 4.745 4.350 0.000 0.000 0.262 98 T C 1.614 176.318 174.700 0.007 0.000 1.045 98 T CA 2.645 64.749 62.100 0.007 0.000 1.152 98 T CB -0.443 68.429 68.868 0.008 0.000 0.864 98 T HN 2.255 nan 8.240 nan 0.000 0.419 99 G N -0.512 108.293 108.800 0.008 0.000 2.459 99 G HA2 -0.024 3.936 3.960 0.000 0.000 0.685 99 G HA3 -0.024 3.936 3.960 0.000 0.000 0.685 99 G C -0.816 174.089 174.900 0.009 0.000 1.303 99 G CA -0.691 44.414 45.100 0.008 0.000 0.907 99 G HN 0.299 nan 8.290 nan 0.000 0.632 100 V N 1.711 121.631 119.914 0.010 0.000 2.125 100 V HA 0.267 4.387 4.120 0.000 0.000 0.263 100 V C 1.200 177.301 176.094 0.011 0.000 1.365 100 V CA -0.168 62.138 62.300 0.011 0.000 1.276 100 V CB -0.262 31.567 31.823 0.011 0.000 1.350 100 V HN 0.654 nan 8.190 nan 0.000 0.487 101 I N 1.847 122.423 120.570 0.011 0.000 2.453 101 I HA 0.640 4.810 4.170 0.000 0.000 0.300 101 I C 0.514 176.638 176.117 0.011 0.000 1.159 101 I CA 0.439 61.746 61.300 0.011 0.000 1.379 101 I CB -0.340 37.666 38.000 0.010 0.000 1.460 101 I HN 0.452 nan 8.210 nan 0.000 0.601 102 A N 4.372 127.199 122.820 0.012 0.000 2.567 102 A HA 0.881 5.201 4.320 0.000 0.000 0.289 102 A C -0.125 177.466 177.584 0.012 0.000 1.177 102 A CA -0.431 51.614 52.037 0.012 0.000 0.694 102 A CB 0.787 19.795 19.000 0.013 0.000 1.292 102 A HN 0.656 nan 8.150 nan 0.000 0.425 103 G N -1.181 107.626 108.800 0.012 0.000 2.476 103 G HA2 0.565 4.525 3.960 0.000 0.000 0.269 103 G HA3 0.565 4.525 3.960 0.000 0.000 0.269 103 G C 1.045 175.953 174.900 0.013 0.000 1.195 103 G CA 0.387 45.494 45.100 0.012 0.000 0.843 103 G HN 1.781 nan 8.290 nan 0.000 0.545 104 A N 1.282 124.110 122.820 0.014 0.000 2.093 104 A HA -0.065 4.255 4.320 0.000 0.000 0.222 104 A C 2.236 179.830 177.584 0.018 0.000 1.162 104 A CA 2.042 54.089 52.037 0.016 0.000 0.655 104 A CB -0.265 18.745 19.000 0.018 0.000 0.805 104 A HN 0.516 nan 8.150 nan 0.000 0.461 105 V N 0.424 120.347 119.914 0.016 0.000 2.391 105 V HA -0.041 4.079 4.120 0.000 0.000 0.237 105 V C -0.187 175.915 176.094 0.013 0.000 1.046 105 V CA 1.459 63.769 62.300 0.016 0.000 1.053 105 V CB -1.049 30.780 31.823 0.011 0.000 0.704 105 V HN 0.367 nan 8.190 nan 0.000 0.475 106 P HA -0.255 nan 4.420 nan 0.000 0.216 106 P C 1.586 178.892 177.300 0.010 0.000 1.150 106 P CA 1.921 65.027 63.100 0.010 0.000 0.843 106 P CB -0.108 31.599 31.700 0.011 0.000 0.787 107 R N 1.014 121.522 120.500 0.012 0.000 2.088 107 R HA -0.136 4.204 4.340 0.000 0.000 0.232 107 R C 2.406 178.714 176.300 0.014 0.000 1.136 107 R CA 2.307 58.414 56.100 0.013 0.000 0.926 107 R CB -1.498 28.810 30.300 0.014 0.000 0.837 107 R HN 0.019 nan 8.270 nan 0.000 0.429 108 A N 0.422 123.251 122.820 0.016 0.000 2.104 108 A HA -0.173 4.147 4.320 0.000 0.000 0.223 108 A C 2.024 179.616 177.584 0.014 0.000 1.164 108 A CA 1.900 53.947 52.037 0.018 0.000 0.659 108 A CB -0.576 18.438 19.000 0.022 0.000 0.808 108 A HN 0.515 nan 8.150 nan 0.000 0.465 109 I N -1.724 118.852 120.570 0.010 0.000 3.313 109 I HA -0.033 4.137 4.170 0.000 0.000 0.233 109 I C 2.079 178.200 176.117 0.006 0.000 1.050 109 I CA 0.314 61.616 61.300 0.003 0.000 1.499 109 I CB -0.569 37.429 38.000 -0.003 0.000 1.373 109 I HN 0.161 nan 8.210 nan 0.000 0.458 110 L N 0.992 122.218 121.223 0.007 0.000 2.230 110 L HA -0.306 4.034 4.340 0.000 0.000 0.217 110 L C 2.427 179.303 176.870 0.011 0.000 1.090 110 L CA 1.550 56.395 54.840 0.008 0.000 0.771 110 L CB -0.605 41.461 42.059 0.010 0.000 0.892 110 L HN 0.379 nan 8.230 nan 0.000 0.438 111 E N -0.470 119.738 120.200 0.013 0.000 2.016 111 E HA -0.164 4.186 4.350 0.000 0.000 0.190 111 E C 2.275 178.888 176.600 0.021 0.000 0.985 111 E CA 0.697 57.107 56.400 0.017 0.000 0.802 111 E CB -0.069 29.641 29.700 0.018 0.000 0.762 111 E HN 0.342 nan 8.360 nan 0.000 0.448 112 L N 0.841 122.078 121.223 0.024 0.000 2.081 112 L HA -0.206 4.134 4.340 0.000 0.000 0.212 112 L C 2.529 179.421 176.870 0.036 0.000 1.080 112 L CA 1.429 56.290 54.840 0.035 0.000 0.754 112 L CB -1.134 40.942 42.059 0.029 0.000 0.893 112 L HN 0.158 nan 8.230 nan 0.000 0.433 113 A N -0.565 122.268 122.820 0.021 0.000 1.978 113 A HA -0.026 4.294 4.320 0.000 0.000 0.220 113 A C 1.807 179.406 177.584 0.024 0.000 1.170 113 A CA 1.739 53.787 52.037 0.019 0.000 0.636 113 A CB -0.525 18.479 19.000 0.007 0.000 0.810 113 A HN 0.608 nan 8.150 nan 0.000 0.448 114 G N -2.493 106.320 108.800 0.022 0.000 2.141 114 G HA2 -0.079 3.881 3.960 0.000 0.000 0.164 114 G HA3 -0.079 3.881 3.960 0.000 0.000 0.164 114 G C 0.006 174.913 174.900 0.012 0.000 1.009 114 G CA -0.100 45.011 45.100 0.019 0.000 0.677 114 G HN 0.838 nan 8.290 nan 0.000 0.508 115 V N 0.279 120.200 119.914 0.011 0.000 2.775 115 V HA 0.647 4.767 4.120 0.000 0.000 0.299 115 V C 1.272 177.371 176.094 0.009 0.000 1.062 115 V CA 1.058 63.362 62.300 0.008 0.000 1.063 115 V CB 1.474 33.302 31.823 0.008 0.000 0.994 115 V HN 0.306 nan 8.190 nan 0.000 0.483 116 T N 0.336 114.895 114.554 0.007 0.000 3.010 116 T HA 0.144 4.494 4.350 0.000 0.000 0.253 116 T C -0.119 174.585 174.700 0.008 0.000 0.939 116 T CA 0.043 62.147 62.100 0.008 0.000 0.910 116 T CB 0.362 69.233 68.868 0.006 0.000 1.226 116 T HN 0.719 nan 8.240 nan 0.000 0.508 117 D N 1.439 121.844 120.400 0.007 0.000 2.420 117 D HA 0.525 5.165 4.640 0.000 0.000 0.255 117 D C -1.082 175.224 176.300 0.010 0.000 1.185 117 D CA -0.108 53.897 54.000 0.008 0.000 0.904 117 D CB 1.914 42.718 40.800 0.007 0.000 1.102 117 D HN 0.318 nan 8.370 nan 0.000 0.534 118 I N 1.105 121.682 120.570 0.011 0.000 2.827 118 I HA 0.387 4.557 4.170 0.000 0.000 0.298 118 I C -1.786 174.340 176.117 0.015 0.000 1.235 118 I CA -0.817 60.492 61.300 0.014 0.000 1.021 118 I CB 2.403 40.411 38.000 0.014 0.000 1.259 118 I HN 0.099 nan 8.210 nan 0.000 0.427 119 L N 5.892 127.125 121.223 0.017 0.000 2.333 119 L HA 0.663 5.003 4.340 0.000 0.000 0.280 119 L C -0.426 176.454 176.870 0.017 0.000 1.004 119 L CA -0.324 54.526 54.840 0.016 0.000 0.820 119 L CB 1.935 44.003 42.059 0.016 0.000 1.247 119 L HN 0.676 nan 8.230 nan 0.000 0.416 120 T N -0.334 114.230 114.554 0.016 0.000 2.841 120 T HA 0.798 5.148 4.350 0.000 0.000 0.296 120 T C -0.990 173.719 174.700 0.015 0.000 1.166 120 T CA -0.917 61.193 62.100 0.017 0.000 1.007 120 T CB 2.689 71.567 68.868 0.017 0.000 1.253 120 T HN 0.344 nan 8.240 nan 0.000 0.511 121 K N 0.519 120.929 120.400 0.015 0.000 2.571 121 K HA 0.311 4.631 4.320 0.000 0.000 0.252 121 K C -1.445 175.165 176.600 0.016 0.000 0.956 121 K CA -0.269 56.026 56.287 0.014 0.000 0.822 121 K CB 1.781 34.289 32.500 0.012 0.000 1.286 121 K HN 0.736 nan 8.250 nan 0.000 0.439 122 E N 4.996 125.205 120.200 0.015 0.000 1.893 122 E HA 0.176 4.526 4.350 0.000 0.000 0.269 122 E C -0.177 176.432 176.600 0.015 0.000 1.129 122 E CA -0.240 56.170 56.400 0.016 0.000 0.904 122 E CB 0.447 30.155 29.700 0.014 0.000 1.077 122 E HN 0.386 nan 8.360 nan 0.000 0.407 123 L N 1.210 122.443 121.223 0.017 0.000 2.431 123 L HA 0.415 4.755 4.340 0.000 0.000 0.260 123 L C 1.372 178.251 176.870 0.015 0.000 1.098 123 L CA 0.031 54.880 54.840 0.014 0.000 0.800 123 L CB 0.872 42.938 42.059 0.013 0.000 1.210 123 L HN 0.794 nan 8.230 nan 0.000 0.465 124 G N 0.896 109.702 108.800 0.011 0.000 2.561 124 G HA2 -0.327 3.633 3.960 0.000 0.000 0.289 124 G HA3 -0.327 3.633 3.960 0.000 0.000 0.289 124 G C 0.112 175.018 174.900 0.009 0.000 1.169 124 G CA 0.224 45.329 45.100 0.009 0.000 0.980 124 G HN 0.804 nan 8.290 nan 0.000 0.550 125 S N -0.050 115.657 115.700 0.011 0.000 2.645 125 S HA 0.672 5.142 4.470 0.000 0.000 0.266 125 S C 0.768 175.375 174.600 0.012 0.000 1.258 125 S CA 0.560 58.765 58.200 0.009 0.000 0.990 125 S CB 1.008 64.213 63.200 0.009 0.000 0.967 125 S HN 0.755 nan 8.310 nan 0.000 0.556 126 R N 1.550 122.054 120.500 0.006 0.000 2.688 126 R HA 0.261 4.601 4.340 0.000 0.000 0.396 126 R C -0.726 175.572 176.300 -0.004 0.000 1.081 126 R CA -0.416 55.687 56.100 0.004 0.000 1.093 126 R CB 0.094 30.396 30.300 0.005 0.000 1.338 126 R HN 0.548 nan 8.270 nan 0.000 0.613 127 N N 1.923 120.617 118.700 -0.010 0.000 2.431 127 N HA 0.052 4.792 4.740 0.000 0.000 0.265 127 N C -1.818 173.667 175.510 -0.042 0.000 1.184 127 N CA -1.733 51.299 53.050 -0.030 0.000 0.943 127 N CB 1.377 39.838 38.487 -0.042 0.000 1.080 127 N HN -0.068 nan 8.380 nan 0.000 0.477 128 P HA -0.230 nan 4.420 nan 0.000 0.214 128 P C 1.477 178.735 177.300 -0.070 0.000 1.164 128 P CA 1.667 64.747 63.100 -0.033 0.000 0.942 128 P CB 0.201 31.891 31.700 -0.017 0.000 0.791 129 I N -0.861 119.627 120.570 -0.135 0.000 2.044 129 I HA -0.361 3.809 4.170 0.000 0.000 0.234 129 I C 2.179 178.122 176.117 -0.289 0.000 1.031 129 I CA 1.943 63.084 61.300 -0.265 0.000 1.305 129 I CB -1.164 36.569 38.000 -0.446 0.000 1.026 129 I HN 0.000 nan 8.210 nan 0.000 0.392 130 N N 0.909 119.454 118.700 -0.259 0.000 2.132 130 N HA -0.202 4.538 4.740 0.000 0.000 0.191 130 N C 1.856 177.314 175.510 -0.087 0.000 1.015 130 N CA 1.480 54.435 53.050 -0.157 0.000 0.864 130 N CB -0.341 38.172 38.487 0.042 0.000 1.006 130 N HN 0.319 nan 8.380 nan 0.000 0.430 131 I N 1.676 122.217 120.570 -0.048 0.000 2.127 131 I HA -0.248 3.922 4.170 0.000 0.000 0.241 131 I C 2.485 178.587 176.117 -0.026 0.000 1.075 131 I CA 0.886 62.179 61.300 -0.013 0.000 1.334 131 I CB -1.445 36.551 38.000 -0.007 0.000 1.040 131 I HN 0.042 nan 8.210 nan 0.000 0.405 132 A N 0.484 123.289 122.820 -0.026 0.000 1.852 132 A HA -0.302 4.018 4.320 0.000 0.000 0.217 132 A C 2.225 179.801 177.584 -0.013 0.000 1.215 132 A CA 2.022 54.063 52.037 0.007 0.000 0.641 132 A CB -1.498 17.539 19.000 0.062 0.000 0.838 132 A HN 0.394 nan 8.150 nan 0.000 0.450 133 Y N -0.184 119.892 120.300 -0.374 0.000 2.173 133 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 133 Y C 2.957 178.560 175.900 -0.495 0.000 1.192 133 Y CA 0.896 58.630 58.100 -0.609 0.000 1.176 133 Y CB -1.012 36.657 38.460 -1.318 0.000 0.969 133 Y HN 0.368 nan 8.280 nan 0.000 0.519 134 A N -1.098 121.615 122.820 -0.178 0.000 1.929 134 A HA -0.131 4.189 4.320 0.000 0.000 0.216 134 A C 2.328 179.921 177.584 0.015 0.000 1.176 134 A CA 1.948 54.002 52.037 0.029 0.000 0.628 134 A CB -1.034 18.043 19.000 0.129 0.000 0.816 134 A HN 0.422 nan 8.150 nan 0.000 0.444 135 T N 0.247 114.795 114.554 -0.010 0.000 2.701 135 T HA -0.140 4.210 4.350 0.000 0.000 0.263 135 T C 2.005 176.692 174.700 -0.022 0.000 1.040 135 T CA 1.616 63.713 62.100 -0.005 0.000 1.147 135 T CB -0.284 68.580 68.868 -0.006 0.000 0.865 135 T HN 0.250 nan 8.240 nan 0.000 0.426 136 M N 1.243 120.808 119.600 -0.059 0.000 2.108 136 M HA -0.107 4.373 4.480 0.000 0.000 0.257 136 M C 2.331 178.595 176.300 -0.061 0.000 1.071 136 M CA 1.420 56.670 55.300 -0.084 0.000 1.093 136 M CB -1.160 31.342 32.600 -0.164 0.000 1.345 136 M HN 0.168 nan 8.290 nan 0.000 0.403 137 E N 0.249 120.420 120.200 -0.049 0.000 2.058 137 E HA -0.117 4.233 4.350 0.000 0.000 0.194 137 E C 1.997 178.610 176.600 0.022 0.000 0.997 137 E CA 1.625 58.027 56.400 0.005 0.000 0.801 137 E CB -0.238 29.505 29.700 0.073 0.000 0.746 137 E HN 0.433 nan 8.360 nan 0.000 0.450 138 A N 1.353 124.188 122.820 0.025 0.000 1.849 138 A HA -0.213 4.107 4.320 0.000 0.000 0.217 138 A C 2.541 180.143 177.584 0.030 0.000 1.202 138 A CA 1.943 54.001 52.037 0.034 0.000 0.629 138 A CB -1.102 17.917 19.000 0.032 0.000 0.834 138 A HN 0.310 nan 8.150 nan 0.000 0.447 139 L N -1.139 120.092 121.223 0.013 0.000 1.997 139 L HA -0.263 4.077 4.340 0.000 0.000 0.216 139 L C 2.785 179.659 176.870 0.008 0.000 1.074 139 L CA 2.119 56.963 54.840 0.007 0.000 0.763 139 L CB -0.631 41.422 42.059 -0.009 0.000 0.890 139 L HN 0.475 nan 8.230 nan 0.000 0.434 140 R N -0.248 120.251 120.500 -0.002 0.000 2.303 140 R HA -0.171 4.169 4.340 0.000 0.000 0.225 140 R C 2.134 178.445 176.300 0.018 0.000 1.114 140 R CA 0.989 57.089 56.100 -0.001 0.000 1.007 140 R CB 0.095 30.387 30.300 -0.014 0.000 0.861 140 R HN 0.511 nan 8.270 nan 0.000 0.471 141 Q N 0.028 119.849 119.800 0.035 0.000 2.259 141 Q HA 0.069 4.409 4.340 0.000 0.000 0.201 141 Q C 0.765 176.817 176.000 0.087 0.000 0.938 141 Q CA 0.189 56.025 55.803 0.055 0.000 0.872 141 Q CB 0.099 28.873 28.738 0.059 0.000 0.971 141 Q HN 0.282 nan 8.270 nan 0.000 0.494 142 L N 1.775 123.057 121.223 0.098 0.000 2.510 142 L HA -0.115 4.225 4.340 0.000 0.000 0.300 142 L C 0.556 177.456 176.870 0.049 0.000 1.283 142 L CA 0.821 55.730 54.840 0.116 0.000 0.834 142 L CB -0.048 42.013 42.059 0.003 0.000 1.085 142 L HN 0.005 nan 8.230 nan 0.000 0.545 143 R N -0.555 119.923 120.500 -0.036 0.000 2.692 143 R HA 0.522 4.862 4.340 0.000 0.000 0.269 143 R C -1.054 175.164 176.300 -0.137 0.000 1.030 143 R CA -0.717 55.369 56.100 -0.024 0.000 0.882 143 R CB 2.028 32.383 30.300 0.091 0.000 1.250 143 R HN 0.765 nan 8.270 nan 0.000 0.465 144 T N -1.545 112.967 114.554 -0.071 0.000 2.924 144 T HA 0.370 4.720 4.350 0.000 0.000 0.291 144 T C 1.077 175.765 174.700 -0.021 0.000 1.045 144 T CA -0.954 61.102 62.100 -0.073 0.000 1.015 144 T CB 2.277 71.106 68.868 -0.063 0.000 1.103 144 T HN 0.215 nan 8.240 nan 0.000 0.496 145 K N 1.160 121.552 120.400 -0.012 0.000 2.023 145 K HA -0.306 4.014 4.320 0.000 0.000 0.227 145 K C 2.437 179.040 176.600 0.005 0.000 1.054 145 K CA 2.274 58.565 56.287 0.006 0.000 0.977 145 K CB -1.429 31.072 32.500 0.003 0.000 0.733 145 K HN 0.880 nan 8.250 nan 0.000 0.451 146 A N 2.443 125.262 122.820 -0.002 0.000 1.906 146 A HA -0.345 3.975 4.320 0.000 0.000 0.236 146 A C 1.824 179.410 177.584 0.003 0.000 1.793 146 A CA 3.623 55.660 52.037 -0.001 0.000 0.813 146 A CB -1.507 17.490 19.000 -0.005 0.000 0.841 146 A HN 0.650 nan 8.150 nan 0.000 0.491 147 D N -0.510 119.892 120.400 0.003 0.000 2.144 147 D HA -0.084 4.556 4.640 0.000 0.000 0.199 147 D C 1.585 177.893 176.300 0.014 0.000 0.984 147 D CA 1.555 55.559 54.000 0.007 0.000 0.834 147 D CB -1.195 39.609 40.800 0.006 0.000 0.955 147 D HN 0.284 nan 8.370 nan 0.000 0.465 148 V N 0.799 120.725 119.914 0.019 0.000 2.759 148 V HA -0.155 3.965 4.120 0.000 0.000 0.256 148 V C 2.357 178.463 176.094 0.021 0.000 1.080 148 V CA 1.481 63.798 62.300 0.028 0.000 1.101 148 V CB -0.423 31.427 31.823 0.044 0.000 0.698 148 V HN 0.102 nan 8.190 nan 0.000 0.477 149 E N 0.347 120.557 120.200 0.016 0.000 2.046 149 E HA -0.167 4.183 4.350 0.000 0.000 0.190 149 E C 2.220 178.826 176.600 0.010 0.000 0.982 149 E CA 0.980 57.387 56.400 0.012 0.000 0.800 149 E CB -0.373 29.332 29.700 0.009 0.000 0.756 149 E HN 0.549 nan 8.360 nan 0.000 0.449 150 R N 1.132 121.637 120.500 0.009 0.000 2.132 150 R HA -0.173 4.167 4.340 0.000 0.000 0.233 150 R C 2.563 178.868 176.300 0.008 0.000 1.125 150 R CA 1.900 58.005 56.100 0.008 0.000 0.914 150 R CB -0.650 29.654 30.300 0.007 0.000 0.845 150 R HN 0.139 nan 8.270 nan 0.000 0.431 151 L N 0.355 121.583 121.223 0.010 0.000 2.211 151 L HA -0.209 4.131 4.340 0.000 0.000 0.216 151 L C 0.986 177.862 176.870 0.009 0.000 1.092 151 L CA 1.378 56.224 54.840 0.010 0.000 0.767 151 L CB -0.612 41.455 42.059 0.013 0.000 0.894 151 L HN 0.240 nan 8.230 nan 0.000 0.437 152 R N 1.132 121.637 120.500 0.009 0.000 2.825 152 R HA 0.298 4.638 4.340 0.000 0.000 0.261 152 R C -0.104 176.200 176.300 0.007 0.000 1.341 152 R CA -0.118 55.986 56.100 0.008 0.000 1.353 152 R CB 0.508 30.814 30.300 0.010 0.000 1.191 152 R HN 0.179 nan 8.270 nan 0.000 0.590 153 K N 0.097 120.500 120.400 0.006 0.000 1.998 153 K HA 0.668 4.988 4.320 0.000 0.000 0.250 153 K C -0.433 176.170 176.600 0.004 0.000 0.935 153 K CA -1.054 55.236 56.287 0.005 0.000 0.795 153 K CB 2.087 34.590 32.500 0.005 0.000 1.581 153 K HN 0.470 nan 8.250 nan 0.000 0.493 154 G N -0.272 108.530 108.800 0.004 0.000 2.177 154 G HA2 0.413 4.373 3.960 0.000 0.000 0.202 154 G HA3 0.413 4.373 3.960 0.000 0.000 0.202 154 G C -0.994 173.908 174.900 0.003 0.000 1.581 154 G CA 0.250 45.352 45.100 0.003 0.000 0.983 154 G HN 0.730 nan 8.290 nan 0.000 0.689 155 E N 0.000 120.202 120.200 0.003 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