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 3f6s_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.720 174.600 0.200 0.000 1.055 2 S CA 0.000 58.346 58.200 0.244 0.000 1.107 2 S CB 0.000 63.287 63.200 0.145 0.000 0.593 3 K N 1.827 122.305 120.400 0.130 0.000 2.248 3 K HA 0.580 4.899 4.320 -0.002 0.000 0.281 3 K C -1.045 175.699 176.600 0.240 0.000 1.054 3 K CA -0.475 55.910 56.287 0.163 0.000 0.903 3 K CB 1.282 33.835 32.500 0.088 0.000 1.077 3 K HN 0.427 nan 8.250 nan 0.000 0.474 4 V N 5.127 125.157 119.914 0.194 0.000 2.409 4 V HA 0.241 4.359 4.120 -0.002 0.000 0.291 4 V C -0.490 175.585 176.094 -0.031 0.000 1.020 4 V CA -1.060 61.280 62.300 0.066 0.000 0.848 4 V CB 1.367 33.175 31.823 -0.024 0.000 0.990 4 V HN 0.561 nan 8.190 nan 0.000 0.430 5 L N 6.914 127.898 121.223 -0.398 0.000 2.312 5 L HA 0.631 4.970 4.340 -0.002 0.000 0.281 5 L C -0.454 176.221 176.870 -0.324 0.000 1.070 5 L CA 0.286 54.727 54.840 -0.664 0.000 0.805 5 L CB 0.932 42.062 42.059 -1.550 0.000 1.174 5 L HN 0.555 nan 8.230 nan 0.000 0.434 6 I N 6.295 126.788 120.570 -0.128 0.000 2.420 6 I HA 0.335 4.504 4.170 -0.002 0.000 0.282 6 I C -0.876 175.338 176.117 0.163 0.000 1.019 6 I CA -0.836 60.505 61.300 0.068 0.000 1.130 6 I CB 1.531 39.631 38.000 0.166 0.000 1.262 6 I HN 0.279 nan 8.210 nan 0.000 0.454 7 V N 6.482 126.454 119.914 0.097 0.000 2.394 7 V HA 0.529 4.648 4.120 -0.002 0.000 0.282 7 V C -0.371 175.943 176.094 0.366 0.000 1.031 7 V CA -0.670 61.721 62.300 0.151 0.000 0.881 7 V CB 0.898 32.780 31.823 0.098 0.000 0.982 7 V HN 0.569 nan 8.190 nan 0.000 0.451 8 F N 1.363 121.459 119.950 0.243 0.000 2.576 8 F HA 0.956 5.481 4.527 -0.002 0.000 0.313 8 F C 0.170 176.107 175.800 0.228 0.000 1.078 8 F CA -1.094 57.023 58.000 0.195 0.000 0.921 8 F CB 1.956 41.072 39.000 0.193 0.000 1.232 8 F HN 0.625 nan 8.300 nan 0.000 0.459 9 G N 1.018 110.004 108.800 0.310 0.000 2.487 9 G HA2 0.510 4.469 3.960 -0.002 0.000 0.314 9 G HA3 0.510 4.469 3.960 -0.002 0.000 0.314 9 G C -1.644 173.418 174.900 0.270 0.000 1.267 9 G CA -0.802 44.449 45.100 0.251 0.000 0.937 9 G HN 0.818 nan 8.290 nan 0.000 0.481 10 S N 1.074 116.951 115.700 0.294 0.000 2.619 10 S HA 0.537 5.006 4.470 -0.002 0.000 0.280 10 S C 0.847 175.563 174.600 0.194 0.000 1.150 10 S CA -0.559 57.813 58.200 0.287 0.000 0.978 10 S CB 1.694 65.094 63.200 0.335 0.000 1.041 10 S HN 0.448 nan 8.310 nan 0.000 0.485 11 S N 2.056 117.869 115.700 0.189 0.000 2.427 11 S HA 0.010 4.479 4.470 -0.002 0.000 0.224 11 S C 1.568 176.208 174.600 0.066 0.000 1.047 11 S CA 0.953 59.145 58.200 -0.013 0.000 0.953 11 S CB -0.043 62.890 63.200 -0.445 0.000 0.824 11 S HN 0.910 nan 8.310 nan 0.000 0.502 12 T N -1.817 112.861 114.554 0.206 0.000 3.129 12 T HA 0.533 4.881 4.350 -0.002 0.000 0.267 12 T C 1.273 176.052 174.700 0.131 0.000 1.018 12 T CA 0.532 62.732 62.100 0.166 0.000 0.903 12 T CB 0.517 69.523 68.868 0.230 0.000 1.067 12 T HN 0.552 nan 8.240 nan 0.000 0.549 13 G N 2.021 110.902 108.800 0.134 0.000 2.176 13 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.253 13 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.253 13 G C 0.973 175.906 174.900 0.054 0.000 0.979 13 G CA 0.263 45.416 45.100 0.089 0.000 0.641 13 G HN 0.482 nan 8.290 nan 0.000 0.530 14 N N 0.438 119.182 118.700 0.073 0.000 2.135 14 N HA -0.048 4.691 4.740 -0.002 0.000 0.186 14 N C 2.206 177.733 175.510 0.028 0.000 1.027 14 N CA 1.898 54.972 53.050 0.039 0.000 0.849 14 N CB -0.606 37.901 38.487 0.033 0.000 1.002 14 N HN 0.428 nan 8.380 nan 0.000 0.425 15 T N 0.987 115.576 114.554 0.058 0.000 2.867 15 T HA -0.106 4.243 4.350 -0.002 0.000 0.268 15 T C 1.726 176.458 174.700 0.054 0.000 1.057 15 T CA 0.909 63.063 62.100 0.090 0.000 1.136 15 T CB 0.032 68.950 68.868 0.084 0.000 0.874 15 T HN 0.412 nan 8.240 nan 0.000 0.466 16 E N 0.798 120.958 120.200 -0.067 0.000 2.208 16 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 16 E C 2.306 178.700 176.600 -0.344 0.000 0.988 16 E CA 1.027 57.141 56.400 -0.476 0.000 0.828 16 E CB -0.095 29.414 29.700 -0.319 0.000 0.763 16 E HN 0.414 nan 8.360 nan 0.000 0.478 17 S N 0.191 115.803 115.700 -0.146 0.000 2.371 17 S HA -0.083 4.386 4.470 -0.002 0.000 0.224 17 S C 1.982 176.514 174.600 -0.113 0.000 1.029 17 S CA 0.840 58.976 58.200 -0.107 0.000 0.978 17 S CB -0.302 62.869 63.200 -0.049 0.000 0.833 17 S HN 0.382 nan 8.310 nan 0.000 0.466 18 I N 1.857 122.374 120.570 -0.088 0.000 2.286 18 I HA -0.126 4.043 4.170 -0.002 0.000 0.248 18 I C 2.890 178.857 176.117 -0.250 0.000 1.115 18 I CA 1.107 62.334 61.300 -0.121 0.000 1.392 18 I CB -0.571 37.407 38.000 -0.037 0.000 1.065 18 I HN 0.424 nan 8.210 nan 0.000 0.418 19 A N 0.365 123.055 122.820 -0.216 0.000 1.930 19 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 19 A C 2.250 179.704 177.584 -0.217 0.000 1.175 19 A CA 1.313 53.196 52.037 -0.257 0.000 0.627 19 A CB -0.503 18.366 19.000 -0.219 0.000 0.815 19 A HN 0.446 nan 8.150 nan 0.000 0.443 20 Q N -0.849 118.825 119.800 -0.209 0.000 2.124 20 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 20 Q C 2.088 178.029 176.000 -0.098 0.000 0.977 20 Q CA 1.750 57.475 55.803 -0.131 0.000 0.850 20 Q CB -0.127 28.544 28.738 -0.112 0.000 0.901 20 Q HN 0.500 nan 8.270 nan 0.000 0.429 21 K N 0.788 121.120 120.400 -0.113 0.000 2.137 21 K HA 0.003 4.322 4.320 -0.002 0.000 0.202 21 K C 1.678 178.224 176.600 -0.090 0.000 1.052 21 K CA 0.716 56.952 56.287 -0.085 0.000 0.961 21 K CB -0.049 32.405 32.500 -0.077 0.000 0.741 21 K HN 0.111 nan 8.250 nan 0.000 0.452 22 L N 0.619 121.756 121.223 -0.143 0.000 2.083 22 L HA -0.141 4.197 4.340 -0.002 0.000 0.209 22 L C 2.454 179.270 176.870 -0.089 0.000 1.083 22 L CA 1.611 56.368 54.840 -0.139 0.000 0.752 22 L CB -0.378 41.524 42.059 -0.262 0.000 0.899 22 L HN 0.390 nan 8.230 nan 0.000 0.433 23 E N 0.519 120.673 120.200 -0.076 0.000 2.047 23 E HA -0.290 4.059 4.350 -0.002 0.000 0.191 23 E C 2.079 178.670 176.600 -0.015 0.000 0.987 23 E CA 1.417 57.798 56.400 -0.031 0.000 0.799 23 E CB -0.002 29.689 29.700 -0.015 0.000 0.752 23 E HN 0.487 nan 8.360 nan 0.000 0.449 24 E N 0.582 120.768 120.200 -0.024 0.000 2.051 24 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 24 E C 2.320 178.916 176.600 -0.007 0.000 0.991 24 E CA 1.216 57.608 56.400 -0.012 0.000 0.799 24 E CB -0.159 29.530 29.700 -0.018 0.000 0.748 24 E HN 0.358 nan 8.360 nan 0.000 0.449 25 L N 0.592 121.805 121.223 -0.018 0.000 2.012 25 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 25 L C 2.725 179.597 176.870 0.003 0.000 1.073 25 L CA 1.204 56.037 54.840 -0.012 0.000 0.748 25 L CB -0.402 41.643 42.059 -0.024 0.000 0.891 25 L HN 0.290 nan 8.230 nan 0.000 0.431 26 I N -0.336 120.232 120.570 -0.003 0.000 2.353 26 I HA -0.216 3.952 4.170 -0.002 0.000 0.248 26 I C 2.665 178.843 176.117 0.102 0.000 1.119 26 I CA 0.996 62.308 61.300 0.021 0.000 1.417 26 I CB -0.280 37.699 38.000 -0.035 0.000 1.078 26 I HN 0.188 nan 8.210 nan 0.000 0.421 27 A N 0.508 123.369 122.820 0.068 0.000 2.014 27 A HA 0.028 4.347 4.320 -0.002 0.000 0.218 27 A C 2.465 180.073 177.584 0.041 0.000 1.163 27 A CA 1.204 53.283 52.037 0.071 0.000 0.652 27 A CB -0.521 18.506 19.000 0.045 0.000 0.808 27 A HN 0.393 nan 8.150 nan 0.000 0.449 28 A N -0.388 122.451 122.820 0.031 0.000 2.070 28 A HA 0.145 4.464 4.320 -0.002 0.000 0.220 28 A C 1.961 179.556 177.584 0.018 0.000 1.159 28 A CA 1.461 53.507 52.037 0.016 0.000 0.656 28 A CB -0.832 18.175 19.000 0.010 0.000 0.800 28 A HN 0.755 nan 8.150 nan 0.000 0.453 29 G N -1.947 106.886 108.800 0.055 0.000 3.314 29 G HA2 0.398 4.357 3.960 -0.002 0.000 0.238 29 G HA3 0.398 4.357 3.960 -0.002 0.000 0.238 29 G C 1.043 175.893 174.900 -0.083 0.000 1.184 29 G CA 0.377 45.514 45.100 0.062 0.000 0.806 29 G HN 1.525 nan 8.290 nan 0.000 0.536 30 G N -0.204 108.534 108.800 -0.103 0.000 2.143 30 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.249 30 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.249 30 G C 0.201 174.932 174.900 -0.282 0.000 0.981 30 G CA 0.060 45.040 45.100 -0.199 0.000 0.665 30 G HN 0.619 nan 8.290 nan 0.000 0.528 31 H N 0.680 119.750 119.070 -0.001 0.000 2.479 31 H HA 0.406 4.961 4.556 -0.003 0.000 0.335 31 H C 0.042 175.379 175.328 0.014 0.000 1.142 31 H CA -0.323 55.728 56.048 0.005 0.000 1.234 31 H CB 1.079 30.842 29.762 0.002 0.000 1.503 31 H HN 0.469 nan 8.280 nan 0.000 0.510 32 E N 2.130 122.423 120.200 0.154 0.000 2.130 32 E HA 0.318 4.667 4.350 -0.002 0.000 0.284 32 E C -0.462 176.213 176.600 0.126 0.000 1.018 32 E CA -0.530 55.934 56.400 0.107 0.000 0.817 32 E CB 1.330 31.078 29.700 0.079 0.000 1.078 32 E HN 0.201 nan 8.360 nan 0.000 0.396 33 V N 2.068 122.045 119.914 0.105 0.000 2.769 33 V HA 0.497 4.616 4.120 -0.002 0.000 0.312 33 V C 0.156 176.317 176.094 0.112 0.000 1.058 33 V CA -0.864 61.495 62.300 0.098 0.000 0.952 33 V CB 2.011 33.870 31.823 0.060 0.000 1.019 33 V HN 0.596 nan 8.190 nan 0.000 0.445 34 T N 4.132 118.756 114.554 0.116 0.000 2.848 34 T HA 0.596 4.945 4.350 -0.002 0.000 0.285 34 T C -1.065 173.687 174.700 0.086 0.000 0.995 34 T CA -0.296 61.878 62.100 0.124 0.000 0.970 34 T CB 1.409 70.410 68.868 0.222 0.000 0.976 34 T HN 0.358 nan 8.240 nan 0.000 0.441 35 L N 3.825 125.120 121.223 0.120 0.000 2.309 35 L HA 0.723 5.062 4.340 -0.002 0.000 0.282 35 L C -0.853 176.137 176.870 0.199 0.000 1.036 35 L CA -0.953 54.004 54.840 0.195 0.000 0.806 35 L CB 1.348 43.528 42.059 0.202 0.000 1.220 35 L HN 0.619 nan 8.230 nan 0.000 0.429 36 L N 4.928 126.285 121.223 0.223 0.000 2.611 36 L HA 0.366 4.705 4.340 -0.002 0.000 0.263 36 L C -0.751 175.914 176.870 -0.341 0.000 0.969 36 L CA -0.367 54.478 54.840 0.008 0.000 0.894 36 L CB 1.183 43.230 42.059 -0.019 0.000 1.229 36 L HN 0.637 nan 8.230 nan 0.000 0.416 37 N N 3.038 121.411 118.700 -0.546 0.000 2.454 37 N HA 0.073 4.812 4.740 -0.002 0.000 0.260 37 N C 1.001 176.234 175.510 -0.462 0.000 1.218 37 N CA 0.955 53.410 53.050 -0.992 0.000 0.904 37 N CB 2.013 40.209 38.487 -0.486 0.000 1.065 37 N HN 0.830 nan 8.380 nan 0.000 0.462 38 A N 4.659 127.244 122.820 -0.392 0.000 1.927 38 A HA -0.190 4.128 4.320 -0.002 0.000 0.220 38 A C 2.072 179.593 177.584 -0.105 0.000 1.185 38 A CA 2.184 54.140 52.037 -0.135 0.000 0.639 38 A CB -1.018 17.991 19.000 0.014 0.000 0.820 38 A HN 0.839 nan 8.150 nan 0.000 0.451 39 A N -0.932 121.825 122.820 -0.104 0.000 2.186 39 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 39 A C 1.343 178.893 177.584 -0.057 0.000 1.159 39 A CA 1.684 53.683 52.037 -0.064 0.000 0.680 39 A CB -0.306 18.664 19.000 -0.050 0.000 0.787 39 A HN 0.520 nan 8.150 nan 0.000 0.467 40 D N -0.938 119.419 120.400 -0.073 0.000 2.433 40 D HA 0.324 4.962 4.640 -0.002 0.000 0.211 40 D C 0.607 176.884 176.300 -0.038 0.000 1.114 40 D CA 0.581 54.553 54.000 -0.047 0.000 0.837 40 D CB 0.256 41.029 40.800 -0.044 0.000 0.984 40 D HN 0.390 nan 8.370 nan 0.000 0.505 41 A N 0.582 123.373 122.820 -0.048 0.000 2.340 41 A HA 0.500 4.819 4.320 -0.002 0.000 0.268 41 A C 0.284 177.856 177.584 -0.021 0.000 1.100 41 A CA -0.167 51.851 52.037 -0.031 0.000 0.803 41 A CB 0.739 19.717 19.000 -0.037 0.000 1.043 41 A HN -0.058 nan 8.150 nan 0.000 0.488 42 S N 0.947 116.642 115.700 -0.008 0.000 2.433 42 S HA 0.462 4.930 4.470 -0.002 0.000 0.310 42 S C 1.231 175.830 174.600 -0.002 0.000 1.097 42 S CA -0.022 58.174 58.200 -0.006 0.000 1.103 42 S CB 1.598 64.798 63.200 -0.000 0.000 0.992 42 S HN 1.056 nan 8.310 nan 0.000 0.469 43 A N 2.455 125.270 122.820 -0.008 0.000 1.933 43 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 43 A C 1.067 178.649 177.584 -0.004 0.000 1.175 43 A CA 0.933 52.966 52.037 -0.006 0.000 0.628 43 A CB -0.429 18.565 19.000 -0.010 0.000 0.814 43 A HN 0.703 nan 8.150 nan 0.000 0.444 44 E N 1.433 121.631 120.200 -0.003 0.000 2.614 44 E HA -0.014 4.335 4.350 -0.002 0.000 0.245 44 E C 0.086 176.690 176.600 0.007 0.000 1.039 44 E CA 0.478 56.877 56.400 -0.002 0.000 0.948 44 E CB -0.638 29.060 29.700 -0.003 0.000 0.937 44 E HN 0.368 nan 8.360 nan 0.000 0.498 45 N N 2.755 121.460 118.700 0.008 0.000 2.713 45 N HA -0.262 4.477 4.740 -0.002 0.000 0.251 45 N C 0.724 176.260 175.510 0.043 0.000 1.117 45 N CA 0.855 53.916 53.050 0.018 0.000 0.770 45 N CB -1.142 37.352 38.487 0.012 0.000 1.137 45 N HN 0.468 nan 8.380 nan 0.000 0.566 46 L N 0.613 121.862 121.223 0.042 0.000 2.051 46 L HA -0.121 4.218 4.340 -0.002 0.000 0.214 46 L C 2.179 179.137 176.870 0.148 0.000 1.076 46 L CA 2.708 57.592 54.840 0.073 0.000 0.758 46 L CB -0.647 41.430 42.059 0.030 0.000 0.890 46 L HN 0.356 nan 8.230 nan 0.000 0.433 47 A N -1.870 121.016 122.820 0.110 0.000 2.208 47 A HA 0.017 4.336 4.320 -0.002 0.000 0.209 47 A C 0.553 178.270 177.584 0.221 0.000 1.161 47 A CA 0.002 52.141 52.037 0.171 0.000 0.782 47 A CB -0.770 18.269 19.000 0.064 0.000 0.816 47 A HN 0.436 nan 8.150 nan 0.000 0.477 48 D N -0.256 120.216 120.400 0.120 0.000 2.493 48 D HA 0.379 5.018 4.640 -0.002 0.000 0.240 48 D C 1.361 177.628 176.300 -0.055 0.000 1.142 48 D CA 1.755 55.776 54.000 0.035 0.000 0.872 48 D CB 0.441 41.244 40.800 0.006 0.000 1.173 48 D HN 0.411 nan 8.370 nan 0.000 0.467 49 G N 1.445 110.191 108.800 -0.089 0.000 2.179 49 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.260 49 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.260 49 G C -0.076 174.654 174.900 -0.283 0.000 0.977 49 G CA -0.009 44.968 45.100 -0.206 0.000 0.641 49 G HN 0.493 nan 8.290 nan 0.000 0.533 50 Y N 0.708 121.001 120.300 -0.013 0.000 2.360 50 Y HA 0.442 4.992 4.550 -0.000 0.000 0.337 50 Y C 1.271 177.161 175.900 -0.017 0.000 1.039 50 Y CA -0.631 57.459 58.100 -0.017 0.000 1.109 50 Y CB 1.323 39.763 38.460 -0.033 0.000 1.201 50 Y HN 0.005 nan 8.280 nan 0.000 0.458 51 D N 1.880 122.371 120.400 0.151 0.000 2.137 51 D HA 0.043 4.682 4.640 -0.002 0.000 0.202 51 D C 0.223 176.556 176.300 0.055 0.000 0.970 51 D CA 0.955 55.000 54.000 0.076 0.000 0.837 51 D CB 0.363 41.194 40.800 0.052 0.000 0.981 51 D HN 0.507 nan 8.370 nan 0.000 0.475 52 A N 0.447 123.293 122.820 0.044 0.000 2.435 52 A HA 0.558 4.877 4.320 -0.002 0.000 0.304 52 A C -0.914 176.627 177.584 -0.072 0.000 1.064 52 A CA -0.519 51.511 52.037 -0.011 0.000 0.727 52 A CB 2.249 21.221 19.000 -0.047 0.000 1.284 52 A HN -0.078 nan 8.150 nan 0.000 0.415 53 V N 2.733 122.577 119.914 -0.117 0.000 2.407 53 V HA 0.372 4.490 4.120 -0.002 0.000 0.291 53 V C -0.530 175.407 176.094 -0.261 0.000 1.018 53 V CA -0.254 61.860 62.300 -0.311 0.000 0.842 53 V CB 1.207 32.750 31.823 -0.467 0.000 0.996 53 V HN 0.726 nan 8.190 nan 0.000 0.426 54 L N 5.336 126.452 121.223 -0.179 0.000 2.257 54 L HA 0.562 4.901 4.340 -0.002 0.000 0.290 54 L C -0.809 176.100 176.870 0.065 0.000 1.044 54 L CA -0.120 54.794 54.840 0.125 0.000 0.810 54 L CB 0.770 43.038 42.059 0.348 0.000 1.193 54 L HN 0.459 nan 8.230 nan 0.000 0.425 55 F N 1.236 121.339 119.950 0.255 0.000 2.410 55 F HA 0.576 5.101 4.527 -0.002 0.000 0.349 55 F C 0.973 176.434 175.800 -0.565 0.000 1.117 55 F CA -0.465 57.606 58.000 0.118 0.000 1.104 55 F CB 1.778 40.995 39.000 0.361 0.000 1.122 55 F HN 0.421 nan 8.300 nan 0.000 0.483 56 G N 1.560 109.925 108.800 -0.725 0.000 2.461 56 G HA2 0.540 4.499 3.960 -0.002 0.000 0.323 56 G HA3 0.540 4.499 3.960 -0.002 0.000 0.323 56 G C -1.988 172.454 174.900 -0.765 0.000 1.229 56 G CA -0.687 43.513 45.100 -1.499 0.000 0.941 56 G HN 0.882 nan 8.290 nan 0.000 0.477 57 C N 2.548 121.402 119.300 -0.743 0.000 2.989 57 C HA 0.719 5.177 4.460 -0.002 0.000 0.397 57 C C 0.272 175.021 174.990 -0.401 0.000 1.022 57 C CA -0.500 58.150 59.018 -0.612 0.000 1.232 57 C CB 0.394 27.398 27.740 -1.228 0.000 1.638 57 C HN 1.110 nan 8.230 nan 0.000 0.534 58 S N 4.434 120.014 115.700 -0.200 0.000 2.652 58 S HA 0.860 5.329 4.470 -0.002 0.000 0.270 58 S C 0.004 174.461 174.600 -0.238 0.000 1.243 58 S CA -0.015 58.043 58.200 -0.237 0.000 0.999 58 S CB 1.603 64.707 63.200 -0.160 0.000 0.973 58 S HN 1.899 nan 8.310 nan 0.000 0.544 59 A N 0.001 122.554 122.820 -0.445 0.000 2.340 59 A HA 0.711 5.030 4.320 -0.002 0.000 0.331 59 A C -0.976 176.242 177.584 -0.610 0.000 1.140 59 A CA -0.948 50.878 52.037 -0.352 0.000 0.801 59 A CB 0.420 19.243 19.000 -0.295 0.000 1.234 59 A HN 1.008 nan 8.150 nan 0.000 0.469 60 W N 1.356 122.553 121.300 -0.172 0.000 2.036 60 W HA 0.367 5.026 4.660 -0.002 0.000 0.298 60 W C 0.926 177.372 176.519 -0.122 0.000 0.885 60 W CA -0.036 57.207 57.345 -0.170 0.000 1.488 60 W CB 0.491 29.881 29.460 -0.118 0.000 1.079 60 W HN 0.924 nan 8.180 nan 0.000 0.506 61 G N 0.827 109.650 108.800 0.040 0.000 2.415 61 G HA2 0.359 4.318 3.960 -0.002 0.000 0.269 61 G HA3 0.359 4.318 3.960 -0.002 0.000 0.269 61 G C 0.329 175.281 174.900 0.087 0.000 1.209 61 G CA -0.278 44.854 45.100 0.052 0.000 0.835 61 G HN -0.013 nan 8.290 nan 0.000 0.534 62 M N 1.067 120.740 119.600 0.122 0.000 2.095 62 M HA 0.106 4.585 4.480 -0.002 0.000 0.257 62 M C 2.400 178.808 176.300 0.180 0.000 1.089 62 M CA 1.695 57.100 55.300 0.176 0.000 1.138 62 M CB -0.154 32.533 32.600 0.144 0.000 1.303 62 M HN 0.702 nan 8.290 nan 0.000 0.422 63 E N -0.307 119.975 120.200 0.136 0.000 2.021 63 E HA -0.046 4.303 4.350 -0.002 0.000 0.189 63 E C -0.175 176.559 176.600 0.223 0.000 0.980 63 E CA 0.865 57.351 56.400 0.143 0.000 0.803 63 E CB -0.053 29.702 29.700 0.093 0.000 0.766 63 E HN 0.412 nan 8.360 nan 0.000 0.449 64 D N 0.278 120.744 120.400 0.111 0.000 2.326 64 D HA 0.141 4.780 4.640 -0.002 0.000 0.251 64 D C -0.360 175.781 176.300 -0.265 0.000 1.023 64 D CA -0.631 53.348 54.000 -0.036 0.000 0.966 64 D CB 0.886 41.656 40.800 -0.050 0.000 1.156 64 D HN -0.077 nan 8.370 nan 0.000 0.494 65 L N 1.406 122.216 121.223 -0.689 0.000 2.562 65 L HA 0.120 4.459 4.340 -0.002 0.000 0.271 65 L C -0.138 176.580 176.870 -0.255 0.000 1.167 65 L CA 0.761 55.273 54.840 -0.547 0.000 0.917 65 L CB -0.453 41.268 42.059 -0.565 0.000 1.187 65 L HN 0.497 nan 8.230 nan 0.000 0.482 66 E N 5.896 125.999 120.200 -0.161 0.000 2.244 66 E HA 0.286 4.635 4.350 -0.002 0.000 0.260 66 E C -0.824 175.746 176.600 -0.051 0.000 0.884 66 E CA -0.724 55.628 56.400 -0.079 0.000 0.777 66 E CB 1.422 31.116 29.700 -0.010 0.000 1.197 66 E HN 0.699 nan 8.360 nan 0.000 0.416 67 M N 2.244 121.802 119.600 -0.070 0.000 2.232 67 M HA 0.046 4.525 4.480 -0.002 0.000 0.321 67 M C 0.585 176.946 176.300 0.103 0.000 1.101 67 M CA 0.140 55.415 55.300 -0.041 0.000 1.181 67 M CB 0.600 33.163 32.600 -0.062 0.000 1.432 67 M HN 0.454 nan 8.290 nan 0.000 0.457 68 Q N 1.879 121.787 119.800 0.180 0.000 2.349 68 Q HA -0.120 4.219 4.340 -0.002 0.000 0.287 68 Q C 0.118 176.185 176.000 0.110 0.000 1.044 68 Q CA 0.528 56.471 55.803 0.233 0.000 0.918 68 Q CB 0.723 29.623 28.738 0.270 0.000 1.242 68 Q HN 0.776 nan 8.270 nan 0.000 0.405 69 D N 2.714 123.118 120.400 0.007 0.000 2.133 69 D HA -0.210 4.428 4.640 -0.002 0.000 0.195 69 D C 0.680 176.992 176.300 0.021 0.000 0.997 69 D CA 1.949 55.944 54.000 -0.008 0.000 0.840 69 D CB 0.373 41.130 40.800 -0.070 0.000 0.947 69 D HN 0.558 nan 8.370 nan 0.000 0.452 70 D N -0.808 119.613 120.400 0.035 0.000 2.097 70 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 70 D C 1.819 178.161 176.300 0.071 0.000 0.984 70 D CA 0.571 54.591 54.000 0.033 0.000 0.826 70 D CB -0.566 40.246 40.800 0.021 0.000 0.973 70 D HN 0.298 nan 8.370 nan 0.000 0.460 71 F N 1.316 121.268 119.950 0.003 0.000 2.186 71 F HA -0.150 4.376 4.527 -0.002 0.000 0.299 71 F C 2.096 177.919 175.800 0.037 0.000 1.090 71 F CA 0.481 58.499 58.000 0.029 0.000 1.307 71 F CB -0.054 38.952 39.000 0.010 0.000 1.019 71 F HN -0.128 nan 8.300 nan 0.000 0.489 72 L N 0.171 121.499 121.223 0.174 0.000 1.990 72 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 72 L C 2.408 179.300 176.870 0.035 0.000 1.072 72 L CA 2.273 57.178 54.840 0.110 0.000 0.755 72 L CB -1.438 40.664 42.059 0.071 0.000 0.889 72 L HN 0.103 nan 8.230 nan 0.000 0.432 73 S N -0.575 115.122 115.700 -0.004 0.000 2.383 73 S HA -0.191 4.278 4.470 -0.002 0.000 0.229 73 S C 1.810 176.372 174.600 -0.062 0.000 1.030 73 S CA 1.605 59.787 58.200 -0.030 0.000 1.002 73 S CB -0.514 62.668 63.200 -0.030 0.000 0.829 73 S HN 0.465 nan 8.310 nan 0.000 0.467 74 L N 0.216 121.365 121.223 -0.124 0.000 2.270 74 L HA 0.289 4.628 4.340 -0.002 0.000 0.210 74 L C 1.732 178.539 176.870 -0.105 0.000 1.104 74 L CA 1.106 55.860 54.840 -0.144 0.000 0.804 74 L CB -0.514 41.394 42.059 -0.252 0.000 0.937 74 L HN 0.277 nan 8.230 nan 0.000 0.450 75 F N 0.499 120.189 119.950 -0.433 0.000 2.325 75 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 75 F C 2.097 177.667 175.800 -0.384 0.000 1.090 75 F CA 1.330 58.934 58.000 -0.660 0.000 1.392 75 F CB -0.043 38.620 39.000 -0.563 0.000 1.053 75 F HN 0.195 nan 8.300 nan 0.000 0.521 76 E N -0.161 119.892 120.200 -0.246 0.000 2.427 76 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 76 E C 0.965 177.456 176.600 -0.183 0.000 1.028 76 E CA 0.760 57.018 56.400 -0.237 0.000 0.864 76 E CB -0.069 29.576 29.700 -0.091 0.000 0.813 76 E HN 0.564 nan 8.360 nan 0.000 0.514 77 E N -0.342 119.792 120.200 -0.109 0.000 2.569 77 E HA 0.050 4.399 4.350 -0.002 0.000 0.205 77 E C 0.357 176.978 176.600 0.035 0.000 1.006 77 E CA -0.285 56.090 56.400 -0.041 0.000 0.985 77 E CB 0.260 29.945 29.700 -0.026 0.000 1.060 77 E HN 0.149 nan 8.360 nan 0.000 0.460 78 F N 2.855 122.627 119.950 -0.297 0.000 2.250 78 F HA -0.194 4.332 4.527 -0.001 0.000 0.301 78 F C 2.101 177.803 175.800 -0.162 0.000 1.077 78 F CA 1.437 59.278 58.000 -0.266 0.000 1.348 78 F CB -0.161 38.588 39.000 -0.419 0.000 1.040 78 F HN 0.191 nan 8.300 nan 0.000 0.509 79 D N -0.299 120.105 120.400 0.007 0.000 2.264 79 D HA -0.173 4.466 4.640 -0.002 0.000 0.208 79 D C 1.743 178.030 176.300 -0.023 0.000 0.966 79 D CA 0.913 54.902 54.000 -0.019 0.000 0.864 79 D CB -0.602 40.177 40.800 -0.035 0.000 0.933 79 D HN 0.309 nan 8.370 nan 0.000 0.499 80 R N 0.051 120.537 120.500 -0.024 0.000 2.254 80 R HA 0.285 4.624 4.340 -0.002 0.000 0.195 80 R C 2.436 178.722 176.300 -0.023 0.000 0.957 80 R CA -0.024 56.063 56.100 -0.021 0.000 1.024 80 R CB 0.108 30.397 30.300 -0.018 0.000 0.952 80 R HN 0.253 nan 8.270 nan 0.000 0.484 81 I N 0.866 121.410 120.570 -0.043 0.000 2.286 81 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 81 I C 0.956 177.060 176.117 -0.020 0.000 1.115 81 I CA 1.285 62.558 61.300 -0.045 0.000 1.392 81 I CB -0.451 37.480 38.000 -0.115 0.000 1.065 81 I HN 0.354 nan 8.210 nan 0.000 0.418 82 G N 1.436 110.221 108.800 -0.024 0.000 2.638 82 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.269 82 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.269 82 G C 0.257 175.157 174.900 0.001 0.000 1.141 82 G CA -0.328 44.769 45.100 -0.005 0.000 1.081 82 G HN 0.302 nan 8.290 nan 0.000 0.527 83 L N -0.135 121.083 121.223 -0.009 0.000 2.567 83 L HA 0.370 4.708 4.340 -0.002 0.000 0.225 83 L C 2.039 178.923 176.870 0.024 0.000 1.119 83 L CA 0.465 55.310 54.840 0.009 0.000 0.871 83 L CB 0.082 42.134 42.059 -0.011 0.000 1.036 83 L HN 0.676 nan 8.230 nan 0.000 0.459 84 A N 0.737 123.568 122.820 0.017 0.000 2.537 84 A HA 0.344 4.663 4.320 -0.002 0.000 0.260 84 A C 1.459 179.058 177.584 0.024 0.000 1.082 84 A CA 0.855 52.905 52.037 0.021 0.000 0.765 84 A CB -0.561 18.448 19.000 0.014 0.000 1.019 84 A HN 0.610 nan 8.150 nan 0.000 0.507 85 G N 2.426 111.243 108.800 0.029 0.000 2.176 85 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 85 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 85 G C 0.373 175.292 174.900 0.033 0.000 0.979 85 G CA 0.555 45.672 45.100 0.028 0.000 0.641 85 G HN 0.908 nan 8.290 nan 0.000 0.530 86 R N 0.731 121.255 120.500 0.040 0.000 2.368 86 R HA 0.471 4.810 4.340 -0.002 0.000 0.302 86 R C 0.391 176.722 176.300 0.053 0.000 1.002 86 R CA -0.660 55.467 56.100 0.045 0.000 0.929 86 R CB 0.867 31.196 30.300 0.049 0.000 1.073 86 R HN 0.231 nan 8.270 nan 0.000 0.464 87 K N 1.641 122.067 120.400 0.043 0.000 2.382 87 K HA 0.208 4.527 4.320 -0.002 0.000 0.275 87 K C -0.476 176.161 176.600 0.062 0.000 1.009 87 K CA -0.026 56.287 56.287 0.043 0.000 0.970 87 K CB 0.744 33.255 32.500 0.017 0.000 0.934 87 K HN 0.167 nan 8.250 nan 0.000 0.479 88 V N 0.779 120.752 119.914 0.099 0.000 2.971 88 V HA 0.724 4.843 4.120 -0.002 0.000 0.309 88 V C -0.972 175.240 176.094 0.197 0.000 1.130 88 V CA -0.962 61.439 62.300 0.168 0.000 0.964 88 V CB 1.972 33.956 31.823 0.268 0.000 1.029 88 V HN 0.967 nan 8.190 nan 0.000 0.427 89 A N 2.125 125.110 122.820 0.275 0.000 2.594 89 A HA 1.057 5.376 4.320 -0.002 0.000 0.291 89 A C -0.894 176.996 177.584 0.509 0.000 1.105 89 A CA -0.199 52.070 52.037 0.386 0.000 0.694 89 A CB 2.050 21.264 19.000 0.357 0.000 1.291 89 A HN 1.878 nan 8.150 nan 0.000 0.410 90 A N 0.282 123.389 122.820 0.478 0.000 2.414 90 A HA 0.935 5.254 4.320 -0.002 0.000 0.306 90 A C -0.803 176.788 177.584 0.012 0.000 1.054 90 A CA -0.448 51.730 52.037 0.235 0.000 0.724 90 A CB 0.689 19.755 19.000 0.110 0.000 1.267 90 A HN 1.964 nan 8.150 nan 0.000 0.418 91 F N -0.770 119.042 119.950 -0.231 0.000 2.692 91 F HA 0.975 5.500 4.527 -0.003 0.000 0.320 91 F C -0.281 175.343 175.800 -0.293 0.000 1.123 91 F CA -0.928 56.812 58.000 -0.432 0.000 0.961 91 F CB 1.436 40.109 39.000 -0.545 0.000 1.383 91 F HN 1.389 nan 8.300 nan 0.000 0.483 92 A N 0.696 123.413 122.820 -0.171 0.000 2.586 92 A HA 0.565 4.884 4.320 -0.002 0.000 0.298 92 A C -1.569 175.887 177.584 -0.214 0.000 1.013 92 A CA -0.307 51.572 52.037 -0.264 0.000 0.707 92 A CB 0.776 19.542 19.000 -0.391 0.000 1.276 92 A HN 1.221 nan 8.150 nan 0.000 0.414 93 S N -0.299 115.287 115.700 -0.190 0.000 2.578 93 S HA 0.875 5.343 4.470 -0.002 0.000 0.283 93 S C 0.321 174.737 174.600 -0.306 0.000 1.195 93 S CA 0.488 58.576 58.200 -0.186 0.000 1.050 93 S CB 1.292 64.438 63.200 -0.089 0.000 1.012 93 S HN 2.275 nan 8.310 nan 0.000 0.511 94 G N 1.695 110.326 108.800 -0.281 0.000 2.606 94 G HA2 0.440 4.398 3.960 -0.002 0.000 0.300 94 G HA3 0.440 4.398 3.960 -0.002 0.000 0.300 94 G C -2.179 172.763 174.900 0.068 0.000 1.360 94 G CA -0.472 44.456 45.100 -0.287 0.000 0.783 94 G HN 0.585 nan 8.290 nan 0.000 0.484 95 D N -0.562 119.956 120.400 0.197 0.000 2.502 95 D HA 0.320 4.959 4.640 -0.002 0.000 0.249 95 D C 1.061 177.606 176.300 0.410 0.000 1.092 95 D CA -0.410 53.786 54.000 0.326 0.000 0.839 95 D CB 2.460 43.486 40.800 0.376 0.000 1.264 95 D HN 0.366 nan 8.370 nan 0.000 0.511 96 Q N 1.606 121.473 119.800 0.111 0.000 2.226 96 Q HA -0.106 4.233 4.340 -0.002 0.000 0.204 96 Q C 0.751 176.707 176.000 -0.072 0.000 0.975 96 Q CA 0.943 56.621 55.803 -0.209 0.000 0.866 96 Q CB 0.392 28.870 28.738 -0.433 0.000 0.915 96 Q HN 0.584 nan 8.270 nan 0.000 0.440 97 E N -0.356 119.819 120.200 -0.041 0.000 2.516 97 E HA -0.071 4.278 4.350 -0.002 0.000 0.199 97 E C -0.532 175.908 176.600 -0.266 0.000 1.069 97 E CA 0.264 56.571 56.400 -0.155 0.000 0.876 97 E CB 0.190 29.770 29.700 -0.199 0.000 0.843 97 E HN 0.292 nan 8.360 nan 0.000 0.530 98 Y N 0.233 120.526 120.300 -0.011 0.000 2.457 98 Y HA 0.103 4.652 4.550 -0.002 0.000 0.333 98 Y C 1.387 177.276 175.900 -0.018 0.000 1.119 98 Y CA -0.566 57.529 58.100 -0.008 0.000 1.143 98 Y CB 1.196 39.654 38.460 -0.005 0.000 1.230 98 Y HN -0.158 nan 8.280 nan 0.000 0.469 99 E N 0.304 120.556 120.200 0.086 0.000 2.347 99 E HA -0.120 4.229 4.350 -0.002 0.000 0.196 99 E C -0.183 176.257 176.600 -0.266 0.000 1.008 99 E CA 0.640 56.962 56.400 -0.130 0.000 0.852 99 E CB 0.155 29.715 29.700 -0.234 0.000 0.783 99 E HN 0.610 nan 8.360 nan 0.000 0.505 100 H N -0.174 118.951 119.070 0.092 0.000 2.412 100 H HA 0.045 4.600 4.556 -0.002 0.000 0.239 100 H C -0.868 174.485 175.328 0.042 0.000 1.388 100 H CA -0.567 55.507 56.048 0.042 0.000 1.148 100 H CB -0.631 29.121 29.762 -0.017 0.000 1.637 100 H HN 0.090 nan 8.280 nan 0.000 0.542 101 F N 1.717 121.676 119.950 0.015 0.000 2.477 101 F HA -0.101 4.425 4.527 -0.002 0.000 0.392 101 F C 0.834 176.604 175.800 -0.050 0.000 1.028 101 F CA 0.104 58.090 58.000 -0.023 0.000 1.069 101 F CB -0.217 38.766 39.000 -0.027 0.000 0.970 101 F HN 0.542 nan 8.300 nan 0.000 0.540 102 C N 4.071 123.029 119.300 -0.570 0.000 4.268 102 C HA -0.222 4.237 4.460 -0.002 0.000 0.299 102 C C 2.155 176.964 174.990 -0.302 0.000 1.429 102 C CA 0.624 59.320 59.018 -0.536 0.000 2.018 102 C CB -2.559 24.745 27.740 -0.726 0.000 1.277 102 C HN 1.167 nan 8.230 nan 0.000 0.767 103 G N -0.229 108.457 108.800 -0.189 0.000 2.535 103 G HA2 0.108 4.067 3.960 -0.002 0.000 0.218 103 G HA3 0.108 4.067 3.960 -0.002 0.000 0.218 103 G C 1.501 176.269 174.900 -0.219 0.000 1.122 103 G CA 0.884 45.906 45.100 -0.131 0.000 0.769 103 G HN 1.078 nan 8.290 nan 0.000 0.549 104 A N 0.023 122.662 122.820 -0.302 0.000 2.015 104 A HA 0.142 4.461 4.320 -0.002 0.000 0.219 104 A C 2.532 179.896 177.584 -0.366 0.000 1.163 104 A CA 1.457 53.254 52.037 -0.400 0.000 0.646 104 A CB -0.298 18.417 19.000 -0.475 0.000 0.806 104 A HN 0.232 nan 8.150 nan 0.000 0.448 105 V N 1.044 120.787 119.914 -0.285 0.000 2.307 105 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 105 V C -0.192 175.840 176.094 -0.103 0.000 1.045 105 V CA 2.383 64.564 62.300 -0.198 0.000 1.024 105 V CB -1.256 30.459 31.823 -0.180 0.000 0.651 105 V HN 0.435 nan 8.190 nan 0.000 0.449 106 P HA -0.115 nan 4.420 nan 0.000 0.219 106 P C 1.591 178.870 177.300 -0.036 0.000 1.150 106 P CA 1.989 65.069 63.100 -0.032 0.000 0.814 106 P CB -0.060 31.627 31.700 -0.022 0.000 0.787 107 A N 0.031 122.781 122.820 -0.117 0.000 1.933 107 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 107 A C 2.334 179.880 177.584 -0.063 0.000 1.175 107 A CA 1.355 53.306 52.037 -0.142 0.000 0.628 107 A CB -1.548 17.231 19.000 -0.368 0.000 0.814 107 A HN 0.119 nan 8.150 nan 0.000 0.444 108 I N -0.631 119.864 120.570 -0.125 0.000 2.252 108 I HA -0.234 3.935 4.170 -0.002 0.000 0.245 108 I C 2.491 178.740 176.117 0.221 0.000 1.102 108 I CA 1.534 62.880 61.300 0.076 0.000 1.385 108 I CB -0.386 37.629 38.000 0.025 0.000 1.064 108 I HN 0.403 nan 8.210 nan 0.000 0.414 109 E N 0.531 120.815 120.200 0.140 0.000 2.077 109 E HA -0.242 4.106 4.350 -0.002 0.000 0.193 109 E C 2.073 178.760 176.600 0.145 0.000 0.989 109 E CA 1.188 57.682 56.400 0.157 0.000 0.800 109 E CB 0.002 29.772 29.700 0.117 0.000 0.746 109 E HN 0.372 nan 8.360 nan 0.000 0.452 110 E N 0.330 120.600 120.200 0.117 0.000 2.072 110 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 110 E C 1.953 178.627 176.600 0.123 0.000 0.985 110 E CA 0.825 57.287 56.400 0.103 0.000 0.801 110 E CB 0.037 29.783 29.700 0.076 0.000 0.750 110 E HN -0.070 nan 8.360 nan 0.000 0.452 111 R N 0.282 120.886 120.500 0.173 0.000 2.148 111 R HA 0.079 4.418 4.340 -0.002 0.000 0.223 111 R C 1.791 178.214 176.300 0.204 0.000 1.088 111 R CA 1.294 57.483 56.100 0.148 0.000 0.985 111 R CB -0.481 29.866 30.300 0.077 0.000 0.880 111 R HN 0.174 nan 8.270 nan 0.000 0.451 112 A N 0.485 123.464 122.820 0.265 0.000 1.897 112 A HA -0.103 4.215 4.320 -0.002 0.000 0.215 112 A C 1.883 179.547 177.584 0.133 0.000 1.181 112 A CA 1.432 53.597 52.037 0.214 0.000 0.620 112 A CB -0.288 18.858 19.000 0.244 0.000 0.821 112 A HN 0.335 nan 8.150 nan 0.000 0.443 113 K N -0.045 120.428 120.400 0.121 0.000 2.025 113 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 113 K C 1.832 178.471 176.600 0.066 0.000 1.049 113 K CA 1.581 57.920 56.287 0.087 0.000 0.933 113 K CB -0.226 32.321 32.500 0.079 0.000 0.714 113 K HN 0.602 nan 8.250 nan 0.000 0.438 114 E N 0.740 120.978 120.200 0.064 0.000 2.209 114 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 114 E C 1.489 178.111 176.600 0.037 0.000 0.993 114 E CA 0.826 57.253 56.400 0.044 0.000 0.819 114 E CB -0.054 29.668 29.700 0.036 0.000 0.745 114 E HN 0.274 nan 8.360 nan 0.000 0.477 115 L N -0.812 120.439 121.223 0.047 0.000 2.607 115 L HA 0.208 4.547 4.340 -0.002 0.000 0.228 115 L C 1.223 178.111 176.870 0.030 0.000 1.123 115 L CA 0.273 55.132 54.840 0.033 0.000 0.890 115 L CB 0.487 42.567 42.059 0.035 0.000 1.103 115 L HN 0.313 nan 8.230 nan 0.000 0.468 116 G N -0.188 108.635 108.800 0.038 0.000 2.184 116 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.206 116 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.206 116 G C 0.321 175.247 174.900 0.043 0.000 0.995 116 G CA -0.146 44.975 45.100 0.035 0.000 0.651 116 G HN 0.401 nan 8.290 nan 0.000 0.511 117 A N 0.323 123.178 122.820 0.058 0.000 2.388 117 A HA 0.696 5.015 4.320 -0.002 0.000 0.257 117 A C 0.600 178.227 177.584 0.072 0.000 1.095 117 A CA 0.887 52.967 52.037 0.072 0.000 0.791 117 A CB 0.474 19.535 19.000 0.101 0.000 1.029 117 A HN 0.693 nan 8.150 nan 0.000 0.489 118 T N 3.898 118.492 114.554 0.067 0.000 2.728 118 T HA 0.358 4.706 4.350 -0.002 0.000 0.296 118 T C 0.136 174.882 174.700 0.076 0.000 0.940 118 T CA -0.120 62.017 62.100 0.061 0.000 1.013 118 T CB -0.030 68.865 68.868 0.044 0.000 0.912 118 T HN 0.366 nan 8.240 nan 0.000 0.484 119 I N 5.385 126.005 120.570 0.083 0.000 2.396 119 I HA 0.199 4.368 4.170 -0.002 0.000 0.289 119 I C 1.323 177.483 176.117 0.072 0.000 1.056 119 I CA -0.583 60.776 61.300 0.099 0.000 1.365 119 I CB 0.446 38.512 38.000 0.110 0.000 1.407 119 I HN 0.713 nan 8.210 nan 0.000 0.509 120 I N 2.795 123.402 120.570 0.061 0.000 4.025 120 I HA 0.701 4.870 4.170 -0.002 0.000 0.336 120 I C 0.361 176.474 176.117 -0.007 0.000 1.390 120 I CA -0.153 61.157 61.300 0.017 0.000 1.099 120 I CB 0.469 38.463 38.000 -0.012 0.000 1.049 120 I HN 0.479 nan 8.210 nan 0.000 0.394 121 A N 0.996 123.838 122.820 0.037 0.000 2.594 121 A HA 0.349 4.668 4.320 -0.002 0.000 0.296 121 A C -0.878 176.805 177.584 0.166 0.000 1.056 121 A CA -0.559 51.501 52.037 0.037 0.000 0.693 121 A CB 0.859 19.773 19.000 -0.145 0.000 1.278 121 A HN 0.306 nan 8.150 nan 0.000 0.408 122 E N 1.290 121.588 120.200 0.164 0.000 2.480 122 E HA 0.292 4.640 4.350 -0.002 0.000 0.258 122 E C 0.884 177.676 176.600 0.320 0.000 0.984 122 E CA 0.504 57.020 56.400 0.193 0.000 0.930 122 E CB 0.484 30.271 29.700 0.145 0.000 0.936 122 E HN 0.989 nan 8.360 nan 0.000 0.466 123 G N 3.730 112.667 108.800 0.227 0.000 2.484 123 G HA2 0.096 4.054 3.960 -0.002 0.000 0.235 123 G HA3 0.096 4.054 3.960 -0.002 0.000 0.235 123 G C -0.443 174.439 174.900 -0.030 0.000 1.282 123 G CA -0.567 44.619 45.100 0.144 0.000 0.857 123 G HN 0.461 nan 8.290 nan 0.000 0.571 124 L N 0.828 121.819 121.223 -0.387 0.000 2.290 124 L HA 0.495 4.833 4.340 -0.002 0.000 0.284 124 L C 0.134 176.865 176.870 -0.232 0.000 1.078 124 L CA -0.143 54.449 54.840 -0.414 0.000 0.815 124 L CB 0.776 42.326 42.059 -0.848 0.000 1.162 124 L HN 0.472 nan 8.230 nan 0.000 0.435 125 K N 7.755 128.083 120.400 -0.120 0.000 2.656 125 K HA 0.477 4.796 4.320 -0.002 0.000 0.241 125 K C -0.794 175.832 176.600 0.043 0.000 0.967 125 K CA -0.325 55.880 56.287 -0.137 0.000 0.946 125 K CB 1.401 33.883 32.500 -0.030 0.000 1.164 125 K HN 0.790 nan 8.250 nan 0.000 0.459 126 M N -0.690 118.889 119.600 -0.036 0.000 2.970 126 M HA 0.558 5.036 4.480 -0.002 0.000 0.284 126 M C -1.256 175.144 176.300 0.166 0.000 1.254 126 M CA -0.879 54.508 55.300 0.146 0.000 0.744 126 M CB 1.763 34.394 32.600 0.052 0.000 1.758 126 M HN 0.114 nan 8.290 nan 0.000 0.428 127 E N -0.249 120.044 120.200 0.154 0.000 2.378 127 E HA 0.681 5.029 4.350 -0.002 0.000 0.265 127 E C -0.273 176.356 176.600 0.048 0.000 0.932 127 E CA -0.544 55.926 56.400 0.117 0.000 0.795 127 E CB 2.049 31.843 29.700 0.156 0.000 1.296 127 E HN 1.068 nan 8.360 nan 0.000 0.438 128 G N 1.564 110.382 108.800 0.031 0.000 2.682 128 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.256 128 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.256 128 G C -0.247 174.661 174.900 0.012 0.000 1.333 128 G CA 0.306 45.419 45.100 0.022 0.000 0.904 128 G HN 0.726 nan 8.290 nan 0.000 0.569 129 D N -0.507 119.900 120.400 0.012 0.000 2.398 129 D HA 0.577 5.215 4.640 -0.002 0.000 0.264 129 D C 1.773 178.069 176.300 -0.006 0.000 1.263 129 D CA 0.766 54.767 54.000 0.002 0.000 1.037 129 D CB -0.265 40.537 40.800 0.003 0.000 1.101 129 D HN 1.209 nan 8.370 nan 0.000 0.551 130 A N -0.312 122.496 122.820 -0.019 0.000 1.933 130 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 130 A C 2.138 179.714 177.584 -0.014 0.000 1.175 130 A CA 2.581 54.602 52.037 -0.027 0.000 0.628 130 A CB -1.254 17.719 19.000 -0.044 0.000 0.814 130 A HN 0.621 nan 8.150 nan 0.000 0.444 131 S N 0.319 116.014 115.700 -0.009 0.000 2.402 131 S HA -0.194 4.275 4.470 -0.002 0.000 0.229 131 S C 1.687 176.288 174.600 0.002 0.000 1.021 131 S CA 1.384 59.581 58.200 -0.003 0.000 0.974 131 S CB -0.752 62.447 63.200 -0.002 0.000 0.800 131 S HN 0.600 nan 8.310 nan 0.000 0.484 132 N N 2.119 120.822 118.700 0.005 0.000 2.430 132 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 132 N C -0.211 175.306 175.510 0.013 0.000 1.032 132 N CA 1.445 54.502 53.050 0.011 0.000 0.893 132 N CB -0.120 38.377 38.487 0.016 0.000 0.957 132 N HN 0.450 nan 8.380 nan 0.000 0.442 133 D N -1.904 118.502 120.400 0.010 0.000 3.250 133 D HA 0.134 4.773 4.640 -0.002 0.000 0.252 133 D C -2.212 174.094 176.300 0.010 0.000 1.342 133 D CA -1.054 52.954 54.000 0.014 0.000 0.807 133 D CB 0.715 41.529 40.800 0.024 0.000 1.449 133 D HN 0.070 nan 8.370 nan 0.000 0.610 134 P HA -0.103 nan 4.420 nan 0.000 0.220 134 P C 0.974 178.280 177.300 0.011 0.000 1.148 134 P CA 0.868 63.970 63.100 0.004 0.000 0.803 134 P CB 0.659 32.361 31.700 0.002 0.000 0.782 135 E N -0.232 119.977 120.200 0.015 0.000 2.216 135 E HA 0.011 4.360 4.350 -0.002 0.000 0.192 135 E C 2.139 178.760 176.600 0.034 0.000 0.988 135 E CA 0.725 57.138 56.400 0.021 0.000 0.834 135 E CB -0.229 29.483 29.700 0.019 0.000 0.772 135 E HN 0.207 nan 8.360 nan 0.000 0.479 136 A N 1.036 123.877 122.820 0.035 0.000 1.898 136 A HA -0.069 4.250 4.320 -0.002 0.000 0.214 136 A C 2.469 180.093 177.584 0.067 0.000 1.183 136 A CA 0.651 52.718 52.037 0.051 0.000 0.622 136 A CB -0.423 18.602 19.000 0.042 0.000 0.824 136 A HN 0.076 nan 8.150 nan 0.000 0.444 137 V N 0.192 120.129 119.914 0.038 0.000 2.295 137 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 137 V C 3.047 179.183 176.094 0.070 0.000 1.049 137 V CA 1.973 64.297 62.300 0.040 0.000 1.024 137 V CB -1.404 30.413 31.823 -0.011 0.000 0.648 137 V HN 0.580 nan 8.190 nan 0.000 0.447 138 A N -0.497 122.347 122.820 0.041 0.000 1.902 138 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 138 A C 2.568 180.176 177.584 0.040 0.000 1.181 138 A CA 2.306 54.360 52.037 0.029 0.000 0.623 138 A CB -0.896 18.114 19.000 0.017 0.000 0.818 138 A HN 0.475 nan 8.150 nan 0.000 0.443 139 S N -1.535 114.202 115.700 0.062 0.000 2.359 139 S HA -0.195 4.274 4.470 -0.002 0.000 0.224 139 S C 1.760 176.417 174.600 0.096 0.000 1.035 139 S CA 1.816 60.058 58.200 0.070 0.000 1.018 139 S CB -0.512 62.737 63.200 0.082 0.000 0.876 139 S HN 0.592 nan 8.310 nan 0.000 0.448 140 F N 2.109 122.050 119.950 -0.014 0.000 2.186 140 F HA 0.099 4.625 4.527 -0.002 0.000 0.299 140 F C 2.228 178.008 175.800 -0.033 0.000 1.090 140 F CA 1.067 59.058 58.000 -0.015 0.000 1.307 140 F CB -0.834 38.155 39.000 -0.018 0.000 1.019 140 F HN 0.264 nan 8.300 nan 0.000 0.489 141 A N -0.030 122.757 122.820 -0.055 0.000 1.873 141 A HA -0.217 4.102 4.320 -0.002 0.000 0.215 141 A C 2.231 179.723 177.584 -0.154 0.000 1.186 141 A CA 1.634 53.584 52.037 -0.145 0.000 0.616 141 A CB -1.067 17.902 19.000 -0.052 0.000 0.823 141 A HN 0.543 nan 8.150 nan 0.000 0.442 142 E N 0.010 120.158 120.200 -0.086 0.000 2.049 142 E HA -0.302 4.047 4.350 -0.002 0.000 0.198 142 E C 1.374 177.912 176.600 -0.103 0.000 1.007 142 E CA 1.792 58.151 56.400 -0.068 0.000 0.809 142 E CB -0.219 29.463 29.700 -0.030 0.000 0.749 142 E HN 0.548 nan 8.360 nan 0.000 0.450 143 D N -0.070 120.248 120.400 -0.137 0.000 2.123 143 D HA -0.149 4.489 4.640 -0.002 0.000 0.196 143 D C 2.084 178.259 176.300 -0.208 0.000 0.992 143 D CA 1.236 55.146 54.000 -0.151 0.000 0.833 143 D CB -0.307 40.404 40.800 -0.148 0.000 0.954 143 D HN 0.139 nan 8.370 nan 0.000 0.455 144 V N 0.845 120.554 119.914 -0.341 0.000 2.358 144 V HA -0.173 3.946 4.120 -0.002 0.000 0.246 144 V C 2.624 178.588 176.094 -0.217 0.000 1.047 144 V CA 0.935 63.042 62.300 -0.322 0.000 1.035 144 V CB -0.466 31.090 31.823 -0.445 0.000 0.658 144 V HN 0.188 nan 8.190 nan 0.000 0.452 145 L N -0.180 120.931 121.223 -0.186 0.000 2.081 145 L HA -0.193 4.145 4.340 -0.002 0.000 0.212 145 L C 2.530 179.354 176.870 -0.077 0.000 1.080 145 L CA 1.325 56.089 54.840 -0.126 0.000 0.754 145 L CB -0.524 41.500 42.059 -0.059 0.000 0.893 145 L HN 0.272 nan 8.230 nan 0.000 0.433 146 K N -0.441 119.915 120.400 -0.074 0.000 2.365 146 K HA -0.043 4.276 4.320 -0.002 0.000 0.199 146 K C 1.509 178.085 176.600 -0.040 0.000 1.045 146 K CA 0.749 57.012 56.287 -0.041 0.000 0.962 146 K CB -0.041 32.437 32.500 -0.037 0.000 0.759 146 K HN 0.343 nan 8.250 nan 0.000 0.469 147 Q N 0.122 119.883 119.800 -0.066 0.000 2.198 147 Q HA 0.268 4.607 4.340 -0.002 0.000 0.209 147 Q C 0.617 176.581 176.000 -0.059 0.000 0.848 147 Q CA -0.042 55.730 55.803 -0.052 0.000 0.974 147 Q CB 0.543 29.249 28.738 -0.054 0.000 1.115 147 Q HN 0.233 nan 8.270 nan 0.000 0.494 148 L N 0.000 121.174 121.223 -0.081 0.000 2.949 148 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 148 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 148 L CB 0.000 41.831 42.059 -0.380 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502