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 1ww5_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTSAVNIYNI SAGASVDLAA PVTTGDIVTF FSSALNLSAG AGSPNNTALN DATA SEQUENCE LLSENGAYLL HIAFRLQENV IVFNSRQPNA PWLVEQRVSN VANQFIGSGG DATA SEQUENCE KAMVTVFDHG DKYQVVINEK TVIQYTKQIS GTTSSLSYNS TEGTSIFSTV DATA SEQUENCE VEAVTYTGLA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.112 62.100 0.021 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 T N 1.335 115.904 114.554 0.026 0.000 3.585 3 T HA 0.649 4.999 4.350 0.000 0.000 0.252 3 T C -0.021 174.699 174.700 0.034 0.000 1.382 3 T CA -0.364 61.751 62.100 0.026 0.000 1.584 3 T CB 0.630 69.510 68.868 0.021 0.000 0.892 3 T HN 0.247 nan 8.240 nan 0.000 0.671 4 S N 1.623 117.348 115.700 0.042 0.000 2.580 4 S HA 0.671 5.141 4.470 0.000 0.000 0.266 4 S C 0.523 175.158 174.600 0.057 0.000 1.354 4 S CA -0.445 57.790 58.200 0.059 0.000 1.008 4 S CB 0.534 63.779 63.200 0.074 0.000 0.898 4 S HN 1.086 nan 8.310 nan 0.000 0.555 5 A N 0.976 123.836 122.820 0.066 0.000 2.475 5 A HA 0.696 5.016 4.320 0.000 0.000 0.301 5 A C -1.198 176.402 177.584 0.026 0.000 1.059 5 A CA -0.650 51.410 52.037 0.039 0.000 0.710 5 A CB 1.291 20.303 19.000 0.020 0.000 1.288 5 A HN 0.557 nan 8.150 nan 0.000 0.408 6 V N 2.891 122.792 119.914 -0.021 0.000 2.448 6 V HA 0.473 4.593 4.120 0.000 0.000 0.295 6 V C -0.510 175.482 176.094 -0.170 0.000 1.025 6 V CA -0.803 61.427 62.300 -0.117 0.000 0.859 6 V CB 1.574 33.348 31.823 -0.081 0.000 0.988 6 V HN 0.853 nan 8.190 nan 0.000 0.431 7 N N 4.377 122.929 118.700 -0.246 0.000 2.258 7 N HA 0.633 5.373 4.740 0.000 0.000 0.299 7 N C -1.244 173.957 175.510 -0.514 0.000 1.047 7 N CA -0.410 52.426 53.050 -0.357 0.000 0.814 7 N CB 2.900 41.223 38.487 -0.273 0.000 1.413 7 N HN 0.514 nan 8.380 nan 0.000 0.478 8 I N 2.421 122.615 120.570 -0.626 0.000 2.433 8 I HA 0.401 4.571 4.170 0.000 0.000 0.292 8 I C -1.100 174.623 176.117 -0.657 0.000 1.001 8 I CA -0.690 60.312 61.300 -0.497 0.000 1.119 8 I CB 0.996 38.830 38.000 -0.278 0.000 1.289 8 I HN 0.347 nan 8.210 nan 0.000 0.438 9 Y N 3.756 124.017 120.300 -0.065 0.000 2.477 9 Y HA 0.415 4.965 4.550 0.000 0.000 0.347 9 Y C -0.133 175.762 175.900 -0.009 0.000 0.981 9 Y CA -1.067 57.014 58.100 -0.033 0.000 1.033 9 Y CB 1.537 39.979 38.460 -0.030 0.000 1.245 9 Y HN 0.414 nan 8.280 nan 0.000 0.455 10 N N 3.433 122.233 118.700 0.167 0.000 2.444 10 N HA 0.441 5.182 4.740 0.000 0.000 0.262 10 N C -1.219 174.376 175.510 0.142 0.000 0.974 10 N CA -0.263 52.856 53.050 0.116 0.000 0.933 10 N CB 1.453 39.984 38.487 0.073 0.000 1.137 10 N HN 0.591 nan 8.380 nan 0.000 0.498 11 I N 1.528 122.193 120.570 0.157 0.000 2.330 11 I HA 0.168 4.338 4.170 0.000 0.000 0.286 11 I C 0.418 176.687 176.117 0.255 0.000 1.025 11 I CA -0.411 61.005 61.300 0.192 0.000 1.197 11 I CB 0.978 39.114 38.000 0.226 0.000 1.358 11 I HN 0.149 nan 8.210 nan 0.000 0.467 12 S N 4.356 120.172 115.700 0.194 0.000 2.580 12 S HA 0.437 4.907 4.470 0.000 0.000 0.274 12 S C 0.554 175.249 174.600 0.159 0.000 1.329 12 S CA -0.722 57.584 58.200 0.177 0.000 1.036 12 S CB 1.241 64.495 63.200 0.090 0.000 0.919 12 S HN 0.717 nan 8.310 nan 0.000 0.515 13 A N 1.717 124.564 122.820 0.045 0.000 2.546 13 A HA 0.478 4.798 4.320 0.000 0.000 0.243 13 A C 1.494 178.948 177.584 -0.216 0.000 1.063 13 A CA 0.358 52.153 52.037 -0.403 0.000 0.757 13 A CB -0.998 17.745 19.000 -0.429 0.000 0.991 13 A HN 1.746 nan 8.150 nan 0.000 0.503 14 G N 0.454 109.111 108.800 -0.239 0.000 2.194 14 G HA2 0.198 4.158 3.960 0.000 0.000 0.236 14 G HA3 0.198 4.158 3.960 0.000 0.000 0.236 14 G C 0.452 175.332 174.900 -0.034 0.000 0.987 14 G CA 0.540 45.576 45.100 -0.107 0.000 0.635 14 G HN 2.174 nan 8.290 nan 0.000 0.520 15 A N -0.438 122.381 122.820 -0.003 0.000 2.309 15 A HA 0.991 5.311 4.320 0.000 0.000 0.317 15 A C 0.308 177.924 177.584 0.055 0.000 1.134 15 A CA 0.547 52.604 52.037 0.033 0.000 0.866 15 A CB 1.484 20.512 19.000 0.046 0.000 1.329 15 A HN 1.888 nan 8.150 nan 0.000 0.477 16 S N -0.803 114.918 115.700 0.036 0.000 2.541 16 S HA 0.709 5.179 4.470 0.000 0.000 0.280 16 S C -0.659 173.941 174.600 -0.000 0.000 1.112 16 S CA -0.200 58.012 58.200 0.020 0.000 0.925 16 S CB 0.911 64.109 63.200 -0.003 0.000 1.067 16 S HN 1.982 nan 8.310 nan 0.000 0.479 17 V N -1.122 118.771 119.914 -0.035 0.000 2.680 17 V HA 0.651 4.771 4.120 0.000 0.000 0.309 17 V C -1.099 174.914 176.094 -0.135 0.000 1.052 17 V CA -0.866 61.390 62.300 -0.073 0.000 0.908 17 V CB 1.716 33.478 31.823 -0.102 0.000 1.001 17 V HN 0.884 nan 8.190 nan 0.000 0.431 18 D N 4.060 124.403 120.400 -0.096 0.000 2.277 18 D HA 0.405 5.045 4.640 0.000 0.000 0.249 18 D C -0.035 176.185 176.300 -0.134 0.000 1.134 18 D CA 0.065 54.011 54.000 -0.090 0.000 0.863 18 D CB 2.006 42.788 40.800 -0.030 0.000 1.143 18 D HN 0.550 nan 8.370 nan 0.000 0.458 19 L N 1.855 122.976 121.223 -0.170 0.000 2.410 19 L HA 0.128 4.468 4.340 0.000 0.000 0.273 19 L C 1.678 178.580 176.870 0.054 0.000 1.152 19 L CA -0.459 54.291 54.840 -0.151 0.000 0.855 19 L CB 0.885 42.863 42.059 -0.135 0.000 1.129 19 L HN 0.447 nan 8.230 nan 0.000 0.463 20 A N 3.457 126.407 122.820 0.216 0.000 1.969 20 A HA 0.185 4.505 4.320 0.000 0.000 0.218 20 A C 1.056 178.698 177.584 0.095 0.000 1.169 20 A CA 1.369 53.493 52.037 0.145 0.000 0.635 20 A CB -0.116 18.971 19.000 0.144 0.000 0.810 20 A HN 0.748 nan 8.150 nan 0.000 0.445 21 A N 0.417 123.305 122.820 0.113 0.000 2.353 21 A HA 0.642 4.962 4.320 0.000 0.000 0.299 21 A C -2.893 174.725 177.584 0.057 0.000 1.089 21 A CA -1.759 50.320 52.037 0.071 0.000 0.736 21 A CB 0.966 20.004 19.000 0.063 0.000 1.195 21 A HN 0.155 nan 8.150 nan 0.000 0.447 22 P HA 0.265 nan 4.420 nan 0.000 0.272 22 P C -0.461 176.865 177.300 0.043 0.000 1.223 22 P CA -0.037 63.082 63.100 0.033 0.000 0.784 22 P CB 1.058 32.778 31.700 0.032 0.000 0.923 23 V N 2.149 122.090 119.914 0.045 0.000 2.370 23 V HA 0.388 4.508 4.120 0.000 0.000 0.279 23 V C 0.904 177.050 176.094 0.087 0.000 1.029 23 V CA 0.207 62.545 62.300 0.064 0.000 0.870 23 V CB 0.866 32.724 31.823 0.058 0.000 0.984 23 V HN 0.755 nan 8.190 nan 0.000 0.451 24 T N 2.533 117.138 114.554 0.085 0.000 2.693 24 T HA 0.339 4.689 4.350 0.000 0.000 0.278 24 T C 0.066 174.816 174.700 0.084 0.000 0.994 24 T CA -0.348 61.802 62.100 0.082 0.000 1.033 24 T CB 1.760 70.665 68.868 0.062 0.000 1.342 24 T HN 0.604 nan 8.240 nan 0.000 0.538 25 T N 1.696 116.289 114.554 0.065 0.000 2.800 25 T HA 0.375 4.725 4.350 0.000 0.000 0.283 25 T C 1.350 176.103 174.700 0.089 0.000 0.999 25 T CA 1.534 63.673 62.100 0.066 0.000 1.176 25 T CB -0.442 68.454 68.868 0.047 0.000 0.973 25 T HN 1.251 nan 8.240 nan 0.000 0.519 26 G N 3.643 112.515 108.800 0.120 0.000 2.234 26 G HA2 -0.196 3.764 3.960 0.000 0.000 0.235 26 G HA3 -0.196 3.764 3.960 0.000 0.000 0.235 26 G C -0.002 174.984 174.900 0.145 0.000 0.997 26 G CA -0.152 45.033 45.100 0.142 0.000 0.623 26 G HN 0.663 nan 8.290 nan 0.000 0.514 27 D N 0.288 120.762 120.400 0.124 0.000 2.411 27 D HA 0.665 5.305 4.640 0.000 0.000 0.251 27 D C 0.777 177.139 176.300 0.104 0.000 1.201 27 D CA 0.238 54.310 54.000 0.119 0.000 0.996 27 D CB 1.239 42.098 40.800 0.099 0.000 1.101 27 D HN 0.371 nan 8.370 nan 0.000 0.504 28 I N -0.291 120.333 120.570 0.089 0.000 2.730 28 I HA 0.349 4.519 4.170 0.000 0.000 0.298 28 I C -0.829 175.262 176.117 -0.043 0.000 1.089 28 I CA -0.985 60.306 61.300 -0.015 0.000 1.041 28 I CB 2.477 40.464 38.000 -0.022 0.000 1.235 28 I HN -0.089 nan 8.210 nan 0.000 0.423 29 V N 2.847 122.660 119.914 -0.168 0.000 2.569 29 V HA 0.511 4.631 4.120 0.000 0.000 0.301 29 V C -0.538 175.329 176.094 -0.379 0.000 1.044 29 V CA -0.408 61.727 62.300 -0.274 0.000 0.874 29 V CB 1.941 33.598 31.823 -0.276 0.000 1.002 29 V HN 0.779 nan 8.190 nan 0.000 0.424 30 T N 5.004 119.283 114.554 -0.459 0.000 2.824 30 T HA 0.708 5.058 4.350 0.000 0.000 0.282 30 T C -0.887 173.391 174.700 -0.704 0.000 0.993 30 T CA -0.217 61.580 62.100 -0.505 0.000 0.967 30 T CB 1.070 69.675 68.868 -0.437 0.000 0.960 30 T HN 0.292 nan 8.240 nan 0.000 0.441 31 F N 2.292 121.983 119.950 -0.432 0.000 2.436 31 F HA 0.643 5.170 4.527 0.000 0.000 0.340 31 F C -0.370 175.080 175.800 -0.583 0.000 1.113 31 F CA -1.092 56.683 58.000 -0.375 0.000 1.022 31 F CB 1.030 39.855 39.000 -0.292 0.000 1.128 31 F HN 0.446 nan 8.300 nan 0.000 0.466 32 F N 1.481 121.380 119.950 -0.086 0.000 2.467 32 F HA 0.454 4.981 4.527 0.000 0.000 0.336 32 F C 0.177 175.811 175.800 -0.277 0.000 1.123 32 F CA -0.685 57.220 58.000 -0.159 0.000 0.964 32 F CB 2.012 40.948 39.000 -0.105 0.000 1.136 32 F HN 0.283 nan 8.300 nan 0.000 0.447 33 S N 1.032 116.596 115.700 -0.227 0.000 2.478 33 S HA 0.319 4.789 4.470 0.000 0.000 0.312 33 S C 0.504 175.030 174.600 -0.124 0.000 1.094 33 S CA -0.557 57.435 58.200 -0.347 0.000 1.081 33 S CB 0.879 63.561 63.200 -0.863 0.000 1.007 33 S HN 0.671 nan 8.310 nan 0.000 0.475 34 S N 3.168 118.831 115.700 -0.063 0.000 2.701 34 S HA 0.577 5.047 4.470 0.000 0.000 0.220 34 S C 0.405 174.999 174.600 -0.011 0.000 0.954 34 S CA -0.016 58.171 58.200 -0.022 0.000 0.936 34 S CB -0.250 62.941 63.200 -0.015 0.000 0.777 34 S HN 1.049 nan 8.310 nan 0.000 0.518 35 A N 0.303 123.115 122.820 -0.012 0.000 2.612 35 A HA 0.761 5.081 4.320 0.000 0.000 0.293 35 A C -1.860 175.732 177.584 0.013 0.000 1.075 35 A CA -0.755 51.285 52.037 0.004 0.000 0.680 35 A CB 1.309 20.319 19.000 0.017 0.000 1.279 35 A HN 0.494 nan 8.150 nan 0.000 0.411 36 L N 1.042 122.251 121.223 -0.023 0.000 2.476 36 L HA 0.551 4.891 4.340 0.000 0.000 0.269 36 L C -1.262 175.545 176.870 -0.105 0.000 0.965 36 L CA -0.167 54.619 54.840 -0.091 0.000 0.845 36 L CB 1.551 43.532 42.059 -0.131 0.000 1.259 36 L HN 0.718 nan 8.230 nan 0.000 0.403 37 N N 6.062 124.676 118.700 -0.143 0.000 2.851 37 N HA 0.303 5.043 4.740 0.000 0.000 0.248 37 N C 0.432 175.858 175.510 -0.140 0.000 1.221 37 N CA -0.343 52.640 53.050 -0.112 0.000 0.847 37 N CB 0.965 39.403 38.487 -0.082 0.000 1.150 37 N HN 0.568 nan 8.380 nan 0.000 0.507 38 L N 0.472 121.620 121.223 -0.124 0.000 2.622 38 L HA 0.014 4.354 4.340 0.000 0.000 0.233 38 L C 0.645 177.485 176.870 -0.051 0.000 1.156 38 L CA 0.635 55.418 54.840 -0.096 0.000 0.866 38 L CB -0.345 41.681 42.059 -0.056 0.000 0.980 38 L HN 0.434 nan 8.230 nan 0.000 0.448 39 S N -2.139 113.532 115.700 -0.049 0.000 2.407 39 S HA 0.503 4.973 4.470 0.000 0.000 0.166 39 S C 0.380 174.959 174.600 -0.035 0.000 1.445 39 S CA -0.097 58.084 58.200 -0.032 0.000 1.260 39 S CB 1.116 64.305 63.200 -0.019 0.000 1.401 39 S HN 0.109 nan 8.310 nan 0.000 0.379 40 A N 0.892 123.685 122.820 -0.045 0.000 2.140 40 A HA 0.832 5.152 4.320 0.000 0.000 0.209 40 A C 1.282 178.845 177.584 -0.034 0.000 1.181 40 A CA 0.441 52.453 52.037 -0.042 0.000 0.824 40 A CB -0.010 18.956 19.000 -0.055 0.000 0.879 40 A HN 1.774 nan 8.150 nan 0.000 0.480 41 G N -2.030 106.750 108.800 -0.033 0.000 2.340 41 G HA2 0.535 4.495 3.960 0.000 0.000 0.282 41 G HA3 0.535 4.495 3.960 0.000 0.000 0.282 41 G C -0.682 174.201 174.900 -0.027 0.000 1.312 41 G CA -0.191 44.893 45.100 -0.027 0.000 0.942 41 G HN 1.251 nan 8.290 nan 0.000 0.495 42 A N -0.749 122.057 122.820 -0.024 0.000 2.312 42 A HA 0.898 5.218 4.320 0.000 0.000 0.326 42 A C 0.667 178.236 177.584 -0.025 0.000 1.172 42 A CA 0.543 52.566 52.037 -0.023 0.000 0.821 42 A CB 1.111 20.100 19.000 -0.018 0.000 1.166 42 A HN 2.212 nan 8.150 nan 0.000 0.493 43 G N -0.106 108.678 108.800 -0.026 0.000 2.425 43 G HA2 0.475 4.435 3.960 0.000 0.000 0.302 43 G HA3 0.475 4.435 3.960 0.000 0.000 0.302 43 G C -0.041 174.846 174.900 -0.022 0.000 1.159 43 G CA -0.270 44.813 45.100 -0.027 0.000 0.865 43 G HN 0.679 nan 8.290 nan 0.000 0.515 44 S N 1.818 117.507 115.700 -0.019 0.000 2.694 44 S HA 0.248 4.718 4.470 0.000 0.000 0.211 44 S C -1.091 173.504 174.600 -0.009 0.000 1.328 44 S CA -0.731 57.461 58.200 -0.014 0.000 1.236 44 S CB 0.926 64.119 63.200 -0.012 0.000 1.121 44 S HN 0.665 nan 8.310 nan 0.000 0.517 45 P HA 0.122 nan 4.420 nan 0.000 0.252 45 P C -0.472 176.810 177.300 -0.030 0.000 1.211 45 P CA 0.030 63.116 63.100 -0.024 0.000 0.824 45 P CB 0.146 31.827 31.700 -0.032 0.000 1.077 46 N N 1.216 119.902 118.700 -0.024 0.000 2.411 46 N HA 0.074 4.814 4.740 0.000 0.000 0.259 46 N C 0.589 176.085 175.510 -0.023 0.000 1.103 46 N CA -0.326 52.709 53.050 -0.025 0.000 0.954 46 N CB 0.400 38.883 38.487 -0.006 0.000 1.085 46 N HN -0.036 nan 8.380 nan 0.000 0.485 47 N N 0.282 118.966 118.700 -0.027 0.000 2.084 47 N HA -0.103 4.637 4.740 0.000 0.000 0.190 47 N C 0.426 175.902 175.510 -0.058 0.000 1.030 47 N CA 1.020 54.041 53.050 -0.048 0.000 0.849 47 N CB 0.223 38.670 38.487 -0.066 0.000 1.012 47 N HN 0.609 nan 8.380 nan 0.000 0.423 48 T N -2.396 112.134 114.554 -0.039 0.000 2.982 48 T HA 0.761 5.111 4.350 0.000 0.000 0.321 48 T C -1.876 172.865 174.700 0.067 0.000 1.229 48 T CA -0.917 61.179 62.100 -0.006 0.000 1.044 48 T CB 1.694 70.510 68.868 -0.087 0.000 1.184 48 T HN 0.085 nan 8.240 nan 0.000 0.477 49 A N 3.765 126.642 122.820 0.095 0.000 2.393 49 A HA 0.827 5.147 4.320 0.000 0.000 0.306 49 A C -1.128 176.507 177.584 0.086 0.000 1.050 49 A CA -0.870 51.187 52.037 0.035 0.000 0.724 49 A CB 1.329 20.362 19.000 0.056 0.000 1.248 49 A HN 0.934 nan 8.150 nan 0.000 0.424 50 L N 2.125 123.319 121.223 -0.048 0.000 2.341 50 L HA 0.486 4.826 4.340 0.000 0.000 0.278 50 L C -0.637 176.187 176.870 -0.076 0.000 1.005 50 L CA -0.549 54.203 54.840 -0.146 0.000 0.818 50 L CB 1.988 43.775 42.059 -0.453 0.000 1.259 50 L HN 0.862 nan 8.230 nan 0.000 0.418 51 N N 3.335 122.049 118.700 0.024 0.000 2.249 51 N HA 0.650 5.390 4.740 0.000 0.000 0.296 51 N C -1.561 173.973 175.510 0.039 0.000 1.051 51 N CA -0.697 52.411 53.050 0.097 0.000 0.815 51 N CB 2.419 41.032 38.487 0.211 0.000 1.487 51 N HN 0.250 nan 8.380 nan 0.000 0.475 52 L N 2.314 123.543 121.223 0.011 0.000 2.280 52 L HA 0.523 4.863 4.340 0.000 0.000 0.287 52 L C -1.006 175.837 176.870 -0.045 0.000 1.023 52 L CA -0.268 54.562 54.840 -0.016 0.000 0.819 52 L CB 0.926 42.939 42.059 -0.076 0.000 1.212 52 L HN 0.407 nan 8.230 nan 0.000 0.420 53 L N 1.862 123.034 121.223 -0.085 0.000 2.342 53 L HA 0.694 5.034 4.340 0.000 0.000 0.271 53 L C 0.496 177.333 176.870 -0.054 0.000 1.008 53 L CA -0.557 54.202 54.840 -0.136 0.000 0.818 53 L CB 2.085 43.990 42.059 -0.257 0.000 1.296 53 L HN 0.669 nan 8.230 nan 0.000 0.427 54 S N -0.443 115.241 115.700 -0.028 0.000 2.655 54 S HA 0.160 4.630 4.470 0.000 0.000 0.265 54 S C 0.752 175.344 174.600 -0.013 0.000 1.240 54 S CA -0.474 57.730 58.200 0.007 0.000 0.986 54 S CB 1.139 64.361 63.200 0.037 0.000 0.985 54 S HN 0.779 nan 8.310 nan 0.000 0.562 55 E N 0.012 120.213 120.200 0.001 0.000 2.338 55 E HA -0.155 4.195 4.350 0.000 0.000 0.197 55 E C 1.149 177.745 176.600 -0.006 0.000 1.007 55 E CA 0.733 57.130 56.400 -0.004 0.000 0.849 55 E CB -0.156 29.547 29.700 0.005 0.000 0.774 55 E HN 0.716 nan 8.360 nan 0.000 0.506 56 N N -0.965 117.734 118.700 -0.001 0.000 2.280 56 N HA 0.032 4.772 4.740 0.000 0.000 0.192 56 N C 0.671 176.177 175.510 -0.006 0.000 1.109 56 N CA 0.879 53.930 53.050 0.001 0.000 0.855 56 N CB 0.784 39.278 38.487 0.012 0.000 0.974 56 N HN 0.206 nan 8.380 nan 0.000 0.482 57 G N -1.106 107.679 108.800 -0.025 0.000 2.175 57 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 57 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 57 G C 0.257 175.131 174.900 -0.044 0.000 0.982 57 G CA 0.144 45.214 45.100 -0.049 0.000 0.641 57 G HN 0.618 nan 8.290 nan 0.000 0.527 58 A N -0.403 122.418 122.820 0.002 0.000 2.425 58 A HA 0.602 4.922 4.320 0.000 0.000 0.242 58 A C -0.025 177.596 177.584 0.061 0.000 1.077 58 A CA -0.005 52.076 52.037 0.074 0.000 0.781 58 A CB 0.251 19.301 19.000 0.084 0.000 1.020 58 A HN 0.701 nan 8.150 nan 0.000 0.494 59 Y N 2.839 123.163 120.300 0.040 0.000 2.714 59 Y HA 0.190 4.740 4.550 0.000 0.000 0.333 59 Y C 1.196 177.204 175.900 0.180 0.000 1.220 59 Y CA -0.207 57.965 58.100 0.120 0.000 1.513 59 Y CB 0.170 38.733 38.460 0.172 0.000 1.435 59 Y HN 0.633 nan 8.280 nan 0.000 0.489 60 L N 1.604 122.965 121.223 0.230 0.000 1.990 60 L HA -0.190 4.150 4.340 0.000 0.000 0.213 60 L C 0.230 177.273 176.870 0.288 0.000 1.072 60 L CA 1.326 56.336 54.840 0.282 0.000 0.755 60 L CB -0.158 42.060 42.059 0.266 0.000 0.889 60 L HN 0.400 nan 8.230 nan 0.000 0.432 61 L N -1.372 119.920 121.223 0.114 0.000 2.470 61 L HA 0.395 4.735 4.340 0.000 0.000 0.268 61 L C -0.933 175.989 176.870 0.088 0.000 0.964 61 L CA -0.417 54.398 54.840 -0.041 0.000 0.839 61 L CB 1.571 43.360 42.059 -0.450 0.000 1.276 61 L HN 0.008 nan 8.230 nan 0.000 0.403 62 H N 4.953 124.014 119.070 -0.014 0.000 2.539 62 H HA 0.712 5.268 4.556 0.000 0.000 0.332 62 H C -1.422 173.758 175.328 -0.247 0.000 1.031 62 H CA -0.510 55.531 56.048 -0.013 0.000 1.206 62 H CB 1.108 30.880 29.762 0.016 0.000 1.446 62 H HN 0.594 nan 8.280 nan 0.000 0.496 63 I N 4.779 124.951 120.570 -0.664 0.000 2.382 63 I HA 0.544 4.714 4.170 0.000 0.000 0.286 63 I C -0.583 175.031 176.117 -0.838 0.000 1.002 63 I CA -0.807 60.001 61.300 -0.820 0.000 1.135 63 I CB 1.558 39.266 38.000 -0.487 0.000 1.288 63 I HN 0.704 nan 8.210 nan 0.000 0.448 64 A N 6.650 128.882 122.820 -0.979 0.000 2.330 64 A HA 0.810 5.130 4.320 0.000 0.000 0.313 64 A C -1.157 176.063 177.584 -0.607 0.000 1.124 64 A CA -0.336 51.327 52.037 -0.623 0.000 0.774 64 A CB 0.594 19.293 19.000 -0.502 0.000 1.198 64 A HN 0.502 nan 8.150 nan 0.000 0.465 65 F N 2.220 121.993 119.950 -0.294 0.000 2.385 65 F HA 0.480 5.007 4.527 0.000 0.000 0.360 65 F C 0.900 176.599 175.800 -0.168 0.000 1.122 65 F CA -0.262 57.607 58.000 -0.218 0.000 1.090 65 F CB 1.538 40.397 39.000 -0.235 0.000 1.150 65 F HN 0.466 nan 8.300 nan 0.000 0.472 66 R N 4.621 125.109 120.500 -0.019 0.000 2.310 66 R HA 0.293 4.633 4.340 0.000 0.000 0.316 66 R C 0.205 176.503 176.300 -0.004 0.000 1.004 66 R CA -0.665 55.420 56.100 -0.025 0.000 0.900 66 R CB 1.398 31.662 30.300 -0.059 0.000 1.152 66 R HN 0.596 nan 8.270 nan 0.000 0.513 67 L N 2.946 124.170 121.223 0.000 0.000 1.976 67 L HA -0.280 4.060 4.340 0.000 0.000 0.209 67 L C 2.866 179.734 176.870 -0.003 0.000 1.071 67 L CA 1.933 56.774 54.840 0.002 0.000 0.746 67 L CB -0.569 41.481 42.059 -0.015 0.000 0.890 67 L HN 0.601 nan 8.230 nan 0.000 0.432 68 Q N 0.225 120.018 119.800 -0.011 0.000 2.173 68 Q HA -0.277 4.063 4.340 0.000 0.000 0.208 68 Q C 1.452 177.446 176.000 -0.010 0.000 0.989 68 Q CA 2.255 58.051 55.803 -0.011 0.000 0.872 68 Q CB -0.674 28.055 28.738 -0.015 0.000 0.909 68 Q HN 0.648 nan 8.270 nan 0.000 0.420 69 E N 0.430 120.621 120.200 -0.015 0.000 2.474 69 E HA 0.047 4.397 4.350 0.000 0.000 0.195 69 E C -0.333 176.260 176.600 -0.012 0.000 1.039 69 E CA -0.068 56.321 56.400 -0.017 0.000 0.881 69 E CB -0.062 29.620 29.700 -0.030 0.000 0.970 69 E HN 0.478 nan 8.360 nan 0.000 0.486 70 N N 0.671 119.370 118.700 -0.002 0.000 2.699 70 N HA -0.193 4.547 4.740 0.000 0.000 0.256 70 N C -1.583 173.930 175.510 0.005 0.000 0.993 70 N CA 0.318 53.376 53.050 0.012 0.000 0.759 70 N CB -0.526 37.971 38.487 0.017 0.000 0.906 70 N HN -0.070 nan 8.380 nan 0.000 0.541 71 V N 0.529 120.432 119.914 -0.019 0.000 3.216 71 V HA 0.548 4.668 4.120 0.000 0.000 0.302 71 V C -0.109 175.903 176.094 -0.136 0.000 1.286 71 V CA -0.897 61.374 62.300 -0.049 0.000 1.048 71 V CB 2.170 33.963 31.823 -0.049 0.000 1.081 71 V HN 0.102 nan 8.190 nan 0.000 0.442 72 I N 1.555 122.012 120.570 -0.189 0.000 2.418 72 I HA 0.569 4.739 4.170 0.000 0.000 0.287 72 I C -0.928 174.936 176.117 -0.422 0.000 1.008 72 I CA -0.831 60.189 61.300 -0.466 0.000 1.104 72 I CB 1.970 39.669 38.000 -0.501 0.000 1.264 72 I HN 0.226 nan 8.210 nan 0.000 0.438 73 V N 6.442 125.986 119.914 -0.617 0.000 2.483 73 V HA 0.470 4.590 4.120 0.000 0.000 0.295 73 V C -0.738 174.922 176.094 -0.723 0.000 1.035 73 V CA -0.511 61.528 62.300 -0.436 0.000 0.896 73 V CB 1.707 33.349 31.823 -0.302 0.000 0.986 73 V HN 0.370 nan 8.190 nan 0.000 0.447 74 F N 3.715 123.552 119.950 -0.188 0.000 2.477 74 F HA 0.652 5.179 4.527 -0.000 0.000 0.335 74 F C 0.241 175.999 175.800 -0.070 0.000 1.130 74 F CA -0.406 57.463 58.000 -0.219 0.000 0.948 74 F CB 1.626 40.497 39.000 -0.216 0.000 1.154 74 F HN 0.463 nan 8.300 nan 0.000 0.439 75 N N 0.339 119.074 118.700 0.058 0.000 3.243 75 N HA 0.681 5.421 4.740 0.000 0.000 0.280 75 N C -1.506 174.209 175.510 0.342 0.000 1.545 75 N CA -0.557 52.611 53.050 0.198 0.000 0.854 75 N CB 2.326 40.785 38.487 -0.047 0.000 1.612 75 N HN 0.467 nan 8.380 nan 0.000 0.577 76 S N -0.818 115.196 115.700 0.523 0.000 2.656 76 S HA 0.836 5.306 4.470 0.000 0.000 0.273 76 S C -1.500 173.403 174.600 0.504 0.000 1.168 76 S CA -0.838 57.700 58.200 0.564 0.000 0.817 76 S CB 2.630 66.111 63.200 0.468 0.000 1.146 76 S HN 0.809 nan 8.310 nan 0.000 0.475 77 R N -0.015 120.647 120.500 0.270 0.000 3.197 77 R HA 0.320 4.660 4.340 0.000 0.000 0.261 77 R C -1.955 174.355 176.300 0.017 0.000 1.015 77 R CA -0.894 55.214 56.100 0.013 0.000 0.949 77 R CB 0.409 30.447 30.300 -0.436 0.000 1.256 77 R HN 0.455 nan 8.270 nan 0.000 0.514 78 Q N 1.089 120.881 119.800 -0.012 0.000 2.318 78 Q HA 0.407 4.747 4.340 0.000 0.000 0.222 78 Q C -2.162 173.817 176.000 -0.035 0.000 1.003 78 Q CA -1.766 54.042 55.803 0.008 0.000 0.936 78 Q CB 0.890 29.631 28.738 0.005 0.000 1.204 78 Q HN 0.457 nan 8.270 nan 0.000 0.524 79 P HA 0.037 nan 4.420 nan 0.000 0.271 79 P C -0.834 176.432 177.300 -0.057 0.000 1.218 79 P CA -0.072 63.016 63.100 -0.020 0.000 0.780 79 P CB 0.382 32.083 31.700 0.002 0.000 0.901 80 N N -0.471 118.179 118.700 -0.083 0.000 2.688 80 N HA -0.140 4.600 4.740 0.000 0.000 0.258 80 N C -0.521 174.933 175.510 -0.093 0.000 1.016 80 N CA 1.380 54.379 53.050 -0.085 0.000 0.747 80 N CB -1.411 37.046 38.487 -0.050 0.000 0.895 80 N HN 0.591 nan 8.380 nan 0.000 0.543 81 A N -0.267 122.466 122.820 -0.145 0.000 2.612 81 A HA 0.798 5.118 4.320 0.000 0.000 0.293 81 A C -2.506 174.954 177.584 -0.206 0.000 1.075 81 A CA -1.010 50.948 52.037 -0.131 0.000 0.680 81 A CB 1.797 20.739 19.000 -0.095 0.000 1.279 81 A HN 0.057 nan 8.150 nan 0.000 0.411 82 P HA 0.243 nan 4.420 nan 0.000 0.274 82 P C -0.784 176.437 177.300 -0.131 0.000 1.256 82 P CA -0.278 62.741 63.100 -0.134 0.000 0.795 82 P CB 0.449 32.131 31.700 -0.030 0.000 1.038 83 W N 0.336 121.597 121.300 -0.065 0.000 2.216 83 W HA 0.145 4.805 4.660 -0.000 0.000 0.326 83 W C 0.996 177.507 176.519 -0.014 0.000 1.319 83 W CA -0.613 56.692 57.345 -0.067 0.000 1.213 83 W CB 0.234 29.637 29.460 -0.095 0.000 1.171 83 W HN 0.196 nan 8.180 nan 0.000 0.557 84 L N 2.461 123.899 121.223 0.358 0.000 2.895 84 L HA 0.264 4.604 4.340 0.000 0.000 0.168 84 L C 0.282 177.270 176.870 0.197 0.000 1.252 84 L CA -1.045 53.932 54.840 0.228 0.000 1.305 84 L CB -0.761 41.426 42.059 0.215 0.000 2.208 84 L HN -0.010 nan 8.230 nan 0.000 0.503 85 V N 0.806 120.815 119.914 0.158 0.000 2.446 85 V HA 0.020 4.140 4.120 0.000 0.000 0.276 85 V C 0.131 176.319 176.094 0.157 0.000 1.030 85 V CA -0.228 62.146 62.300 0.123 0.000 1.033 85 V CB -0.126 31.747 31.823 0.084 0.000 0.993 85 V HN 0.671 nan 8.190 nan 0.000 0.477 86 E N 5.211 125.483 120.200 0.120 0.000 2.191 86 E HA 0.515 4.865 4.350 0.000 0.000 0.278 86 E C -0.972 175.710 176.600 0.136 0.000 0.972 86 E CA -1.015 55.463 56.400 0.129 0.000 0.804 86 E CB 1.436 31.150 29.700 0.024 0.000 1.110 86 E HN 0.519 nan 8.360 nan 0.000 0.394 87 Q N 2.810 122.745 119.800 0.224 0.000 2.256 87 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 87 Q C -0.278 175.865 176.000 0.237 0.000 0.936 87 Q CA -0.535 55.388 55.803 0.200 0.000 0.903 87 Q CB 2.002 30.878 28.738 0.229 0.000 1.263 87 Q HN 0.649 nan 8.270 nan 0.000 0.440 88 R N -0.263 120.328 120.500 0.151 0.000 2.854 88 R HA 0.821 5.161 4.340 0.000 0.000 0.271 88 R C -0.873 175.499 176.300 0.121 0.000 0.994 88 R CA -1.035 55.150 56.100 0.141 0.000 0.945 88 R CB 1.066 31.393 30.300 0.045 0.000 1.194 88 R HN 0.237 nan 8.270 nan 0.000 0.476 89 V N 1.329 121.318 119.914 0.125 0.000 2.525 89 V HA 0.253 4.373 4.120 0.000 0.000 0.299 89 V C -0.229 175.889 176.094 0.040 0.000 1.034 89 V CA -0.713 61.638 62.300 0.085 0.000 0.863 89 V CB 2.100 34.004 31.823 0.135 0.000 0.999 89 V HN 0.899 nan 8.190 nan 0.000 0.423 90 S N 3.561 119.277 115.700 0.027 0.000 2.632 90 S HA 0.454 4.924 4.470 0.000 0.000 0.267 90 S C -0.001 174.616 174.600 0.028 0.000 1.276 90 S CA -0.557 57.655 58.200 0.020 0.000 0.998 90 S CB 0.271 63.480 63.200 0.016 0.000 0.953 90 S HN 0.942 nan 8.310 nan 0.000 0.547 91 N N -0.497 118.223 118.700 0.034 0.000 2.411 91 N HA -0.126 4.614 4.740 0.000 0.000 0.286 91 N C 0.232 175.788 175.510 0.078 0.000 1.382 91 N CA -0.088 52.991 53.050 0.049 0.000 0.630 91 N CB -1.004 37.507 38.487 0.041 0.000 0.904 91 N HN 0.277 nan 8.380 nan 0.000 0.516 92 V N 1.353 121.334 119.914 0.111 0.000 2.239 92 V HA -0.230 3.890 4.120 0.000 0.000 0.242 92 V C 2.466 178.731 176.094 0.285 0.000 1.038 92 V CA 2.404 64.831 62.300 0.211 0.000 1.002 92 V CB -0.757 31.207 31.823 0.236 0.000 0.641 92 V HN 0.852 nan 8.190 nan 0.000 0.449 93 A N 0.657 123.615 122.820 0.231 0.000 1.927 93 A HA -0.330 3.990 4.320 0.000 0.000 0.220 93 A C 1.942 179.643 177.584 0.196 0.000 1.185 93 A CA 2.598 54.776 52.037 0.234 0.000 0.639 93 A CB -1.066 18.013 19.000 0.132 0.000 0.820 93 A HN 0.638 nan 8.150 nan 0.000 0.451 94 N N -0.163 118.610 118.700 0.122 0.000 2.334 94 N HA -0.143 4.597 4.740 0.000 0.000 0.187 94 N C 1.661 177.201 175.510 0.050 0.000 1.016 94 N CA 1.464 54.560 53.050 0.077 0.000 0.879 94 N CB -0.128 38.390 38.487 0.052 0.000 0.965 94 N HN 0.555 nan 8.380 nan 0.000 0.438 95 Q N -1.102 118.714 119.800 0.026 0.000 2.302 95 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 95 Q C 0.651 176.517 176.000 -0.223 0.000 0.936 95 Q CA 0.598 56.327 55.803 -0.124 0.000 0.886 95 Q CB -0.052 28.549 28.738 -0.228 0.000 0.986 95 Q HN 0.436 nan 8.270 nan 0.000 0.487 96 F N 0.585 120.593 119.950 0.097 0.000 2.692 96 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 96 F C 0.691 176.531 175.800 0.067 0.000 1.114 96 F CA -0.507 57.546 58.000 0.089 0.000 1.361 96 F CB 0.031 39.084 39.000 0.087 0.000 1.063 96 F HN -0.114 nan 8.300 nan 0.000 0.550 97 I N 0.890 121.556 120.570 0.159 0.000 2.662 97 I HA 0.151 4.321 4.170 0.000 0.000 0.285 97 I C 1.289 177.467 176.117 0.102 0.000 1.161 97 I CA 0.739 62.109 61.300 0.116 0.000 1.415 97 I CB -0.268 37.777 38.000 0.076 0.000 1.385 97 I HN 0.443 nan 8.210 nan 0.000 0.552 98 G N 3.411 112.271 108.800 0.100 0.000 2.131 98 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 98 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 98 G C 0.544 175.507 174.900 0.104 0.000 1.000 98 G CA 0.278 45.429 45.100 0.086 0.000 0.680 98 G HN 0.577 nan 8.290 nan 0.000 0.514 99 S N -0.599 115.181 115.700 0.133 0.000 2.291 99 S HA 0.486 4.956 4.470 0.000 0.000 0.185 99 S C 1.794 176.450 174.600 0.092 0.000 0.996 99 S CA 1.717 60.003 58.200 0.144 0.000 0.997 99 S CB -0.231 63.086 63.200 0.194 0.000 0.899 99 S HN 2.265 nan 8.310 nan 0.000 0.493 100 G N -0.060 108.784 108.800 0.073 0.000 2.742 100 G HA2 0.258 4.218 3.960 0.000 0.000 0.257 100 G HA3 0.258 4.218 3.960 0.000 0.000 0.257 100 G C 0.792 175.713 174.900 0.036 0.000 1.143 100 G CA 0.292 45.421 45.100 0.048 0.000 1.064 100 G HN 1.495 nan 8.290 nan 0.000 0.529 101 G N -0.656 108.159 108.800 0.025 0.000 2.176 101 G HA2 0.030 3.990 3.960 0.000 0.000 0.253 101 G HA3 0.030 3.990 3.960 0.000 0.000 0.253 101 G C 0.302 175.210 174.900 0.013 0.000 0.979 101 G CA 1.445 46.553 45.100 0.013 0.000 0.641 101 G HN 2.221 nan 8.290 nan 0.000 0.530 102 K N -1.780 118.636 120.400 0.027 0.000 2.607 102 K HA 0.841 5.161 4.320 0.000 0.000 0.287 102 K C -0.733 175.905 176.600 0.063 0.000 0.996 102 K CA -0.528 55.775 56.287 0.026 0.000 0.876 102 K CB 1.220 33.741 32.500 0.035 0.000 1.496 102 K HN 1.528 nan 8.250 nan 0.000 0.415 103 A N 1.580 124.420 122.820 0.033 0.000 2.602 103 A HA 0.827 5.147 4.320 0.000 0.000 0.290 103 A C -1.433 176.143 177.584 -0.012 0.000 1.114 103 A CA -1.072 51.032 52.037 0.112 0.000 0.683 103 A CB 1.754 20.932 19.000 0.298 0.000 1.281 103 A HN 0.895 nan 8.150 nan 0.000 0.416 104 M N 0.016 119.624 119.600 0.013 0.000 2.371 104 M HA 0.763 5.243 4.480 0.000 0.000 0.287 104 M C -1.983 174.272 176.300 -0.075 0.000 1.149 104 M CA -0.732 54.463 55.300 -0.175 0.000 0.929 104 M CB 1.887 34.303 32.600 -0.306 0.000 1.683 104 M HN 0.318 nan 8.290 nan 0.000 0.470 105 V N 1.881 121.746 119.914 -0.082 0.000 2.487 105 V HA 0.649 4.769 4.120 0.000 0.000 0.298 105 V C -0.295 175.813 176.094 0.024 0.000 1.028 105 V CA -0.256 62.087 62.300 0.072 0.000 0.860 105 V CB 1.975 33.927 31.823 0.215 0.000 0.991 105 V HN 1.021 nan 8.190 nan 0.000 0.427 106 T N 3.936 118.489 114.554 -0.002 0.000 2.856 106 T HA 0.682 5.032 4.350 0.000 0.000 0.283 106 T C -0.650 174.008 174.700 -0.070 0.000 1.008 106 T CA -0.464 61.560 62.100 -0.127 0.000 0.997 106 T CB 1.933 70.660 68.868 -0.236 0.000 0.992 106 T HN 0.354 nan 8.240 nan 0.000 0.454 107 V N 3.555 123.371 119.914 -0.164 0.000 2.483 107 V HA 0.493 4.613 4.120 0.000 0.000 0.297 107 V C -1.140 174.853 176.094 -0.167 0.000 1.027 107 V CA -0.868 61.406 62.300 -0.045 0.000 0.855 107 V CB 1.034 32.871 31.823 0.022 0.000 0.995 107 V HN 0.796 nan 8.190 nan 0.000 0.424 108 F N 2.488 122.427 119.950 -0.018 0.000 2.420 108 F HA 0.433 4.960 4.527 -0.000 0.000 0.342 108 F C 0.503 176.200 175.800 -0.172 0.000 1.113 108 F CA -0.536 57.367 58.000 -0.163 0.000 1.059 108 F CB 1.301 40.049 39.000 -0.420 0.000 1.128 108 F HN 0.413 nan 8.300 nan 0.000 0.475 109 D N 2.755 123.217 120.400 0.104 0.000 2.479 109 D HA 0.066 4.706 4.640 0.000 0.000 0.218 109 D C 0.223 176.539 176.300 0.027 0.000 1.131 109 D CA -0.170 53.891 54.000 0.101 0.000 0.916 109 D CB -0.002 40.904 40.800 0.176 0.000 1.022 109 D HN 0.415 nan 8.370 nan 0.000 0.515 110 H N 3.144 122.259 119.070 0.074 0.000 2.842 110 H HA 0.224 4.780 4.556 -0.000 0.000 0.312 110 H C 1.812 177.120 175.328 -0.033 0.000 1.137 110 H CA 0.392 56.456 56.048 0.028 0.000 1.176 110 H CB -0.126 29.648 29.762 0.021 0.000 1.361 110 H HN 0.718 nan 8.280 nan 0.000 0.557 111 G N 1.949 110.773 108.800 0.040 0.000 4.843 111 G HA2 -0.442 3.518 3.960 0.000 0.000 0.229 111 G HA3 -0.442 3.518 3.960 0.000 0.000 0.229 111 G C 1.205 176.067 174.900 -0.063 0.000 1.384 111 G CA 0.822 45.916 45.100 -0.009 0.000 1.133 111 G HN 0.575 nan 8.290 nan 0.000 0.741 112 D N 1.217 121.596 120.400 -0.035 0.000 2.349 112 D HA 0.267 4.907 4.640 0.000 0.000 0.214 112 D C 0.853 177.113 176.300 -0.067 0.000 1.063 112 D CA 0.685 54.654 54.000 -0.051 0.000 0.847 112 D CB 0.481 41.264 40.800 -0.029 0.000 0.933 112 D HN 0.579 nan 8.370 nan 0.000 0.513 113 K N -0.866 119.493 120.400 -0.069 0.000 2.548 113 K HA 0.373 4.693 4.320 0.000 0.000 0.282 113 K C -1.841 174.728 176.600 -0.053 0.000 1.006 113 K CA -0.765 55.510 56.287 -0.020 0.000 0.892 113 K CB 1.952 34.501 32.500 0.082 0.000 1.499 113 K HN -0.189 nan 8.250 nan 0.000 0.433 114 Y N 1.387 121.828 120.300 0.236 0.000 2.326 114 Y HA 0.243 4.793 4.550 -0.000 0.000 0.331 114 Y C -0.337 175.665 175.900 0.169 0.000 0.962 114 Y CA -0.595 57.615 58.100 0.184 0.000 1.167 114 Y CB 2.023 40.617 38.460 0.223 0.000 1.148 114 Y HN 0.371 nan 8.280 nan 0.000 0.463 115 Q N 3.303 123.269 119.800 0.276 0.000 2.303 115 Q HA 0.595 4.935 4.340 0.000 0.000 0.257 115 Q C -1.560 174.615 176.000 0.291 0.000 0.941 115 Q CA -0.562 55.400 55.803 0.265 0.000 0.931 115 Q CB 1.020 29.919 28.738 0.267 0.000 1.215 115 Q HN 0.552 nan 8.270 nan 0.000 0.437 116 V N 5.040 125.070 119.914 0.193 0.000 2.370 116 V HA 0.394 4.514 4.120 0.000 0.000 0.283 116 V C -0.376 175.820 176.094 0.170 0.000 1.023 116 V CA -0.588 61.823 62.300 0.184 0.000 0.857 116 V CB 1.591 33.525 31.823 0.185 0.000 0.985 116 V HN 0.580 nan 8.190 nan 0.000 0.443 117 V N 6.372 126.398 119.914 0.186 0.000 2.540 117 V HA 0.520 4.640 4.120 0.000 0.000 0.302 117 V C -0.236 175.914 176.094 0.093 0.000 1.035 117 V CA -0.513 61.877 62.300 0.150 0.000 0.873 117 V CB 2.140 34.100 31.823 0.227 0.000 0.992 117 V HN 0.673 nan 8.190 nan 0.000 0.428 118 I N 4.852 125.446 120.570 0.040 0.000 2.359 118 I HA 0.396 4.566 4.170 0.000 0.000 0.284 118 I C 0.702 176.813 176.117 -0.010 0.000 1.018 118 I CA 0.074 61.361 61.300 -0.021 0.000 1.173 118 I CB 0.406 38.285 38.000 -0.201 0.000 1.326 118 I HN 0.929 nan 8.210 nan 0.000 0.462 119 N N 4.127 122.845 118.700 0.030 0.000 2.213 119 N HA -0.285 4.455 4.740 0.000 0.000 0.179 119 N C 0.483 176.027 175.510 0.056 0.000 0.626 119 N CA 1.728 54.809 53.050 0.052 0.000 1.436 119 N CB -0.442 38.085 38.487 0.067 0.000 1.439 119 N HN 0.675 nan 8.380 nan 0.000 0.407 120 E N 1.040 121.271 120.200 0.052 0.000 2.526 120 E HA 0.146 4.496 4.350 0.000 0.000 0.208 120 E C -0.306 176.323 176.600 0.049 0.000 0.997 120 E CA -0.005 56.430 56.400 0.058 0.000 0.961 120 E CB 0.677 30.408 29.700 0.052 0.000 1.030 120 E HN 0.199 nan 8.360 nan 0.000 0.483 121 K N 1.965 122.385 120.400 0.033 0.000 2.234 121 K HA 0.185 4.505 4.320 0.000 0.000 0.277 121 K C -0.704 175.914 176.600 0.029 0.000 1.038 121 K CA -0.109 56.190 56.287 0.020 0.000 0.888 121 K CB 1.112 33.610 32.500 -0.003 0.000 1.091 121 K HN -0.213 nan 8.250 nan 0.000 0.467 122 T N 3.507 118.081 114.554 0.033 0.000 2.752 122 T HA 0.030 4.380 4.350 0.000 0.000 0.295 122 T C 1.340 176.047 174.700 0.012 0.000 0.923 122 T CA -0.417 61.707 62.100 0.041 0.000 1.112 122 T CB 0.742 69.629 68.868 0.030 0.000 0.884 122 T HN 0.545 nan 8.240 nan 0.000 0.525 123 V N 2.917 122.836 119.914 0.008 0.000 2.992 123 V HA 0.529 4.649 4.120 0.000 0.000 0.250 123 V C 0.636 176.677 176.094 -0.088 0.000 1.090 123 V CA 0.438 62.726 62.300 -0.020 0.000 1.101 123 V CB -0.274 31.563 31.823 0.024 0.000 0.743 123 V HN 0.784 nan 8.190 nan 0.000 0.468 124 I N -0.385 120.111 120.570 -0.123 0.000 2.842 124 I HA 0.356 4.526 4.170 0.000 0.000 0.296 124 I C -1.934 174.127 176.117 -0.094 0.000 1.538 124 I CA -0.511 60.677 61.300 -0.188 0.000 0.994 124 I CB 2.183 39.891 38.000 -0.487 0.000 1.372 124 I HN 0.007 nan 8.210 nan 0.000 0.478 125 Q N 5.399 125.173 119.800 -0.044 0.000 2.431 125 Q HA 0.264 4.604 4.340 0.000 0.000 0.249 125 Q C -1.487 174.547 176.000 0.056 0.000 1.025 125 Q CA -0.375 55.453 55.803 0.041 0.000 0.835 125 Q CB 1.552 30.305 28.738 0.025 0.000 1.207 125 Q HN 0.513 nan 8.270 nan 0.000 0.490 126 Y N 1.755 122.048 120.300 -0.012 0.000 2.316 126 Y HA 0.170 4.720 4.550 -0.000 0.000 0.331 126 Y C -0.088 175.859 175.900 0.079 0.000 1.083 126 Y CA -0.021 58.092 58.100 0.022 0.000 1.206 126 Y CB 1.076 39.588 38.460 0.085 0.000 1.195 126 Y HN 0.293 nan 8.280 nan 0.000 0.497 127 T N 7.144 121.399 114.554 -0.498 0.000 2.743 127 T HA 0.224 4.574 4.350 0.000 0.000 0.293 127 T C -0.442 173.990 174.700 -0.448 0.000 0.945 127 T CA -0.803 61.089 62.100 -0.346 0.000 1.030 127 T CB 0.193 68.900 68.868 -0.268 0.000 0.912 127 T HN 0.481 nan 8.240 nan 0.000 0.483 128 K N 3.287 123.622 120.400 -0.108 0.000 2.436 128 K HA 0.014 4.334 4.320 0.000 0.000 0.282 128 K C 1.183 177.804 176.600 0.035 0.000 1.044 128 K CA 0.166 56.493 56.287 0.067 0.000 1.028 128 K CB 0.600 33.104 32.500 0.006 0.000 0.919 128 K HN 0.666 nan 8.250 nan 0.000 0.474 129 Q N 1.692 121.578 119.800 0.145 0.000 2.376 129 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 129 Q C 0.204 176.284 176.000 0.133 0.000 0.921 129 Q CA 0.625 56.497 55.803 0.114 0.000 0.911 129 Q CB 0.431 29.273 28.738 0.173 0.000 1.032 129 Q HN 0.542 nan 8.270 nan 0.000 0.510 130 I N -0.109 120.572 120.570 0.184 0.000 2.686 130 I HA 0.255 4.425 4.170 0.000 0.000 0.295 130 I C -0.540 175.667 176.117 0.150 0.000 1.114 130 I CA -0.600 60.793 61.300 0.155 0.000 1.038 130 I CB 2.485 40.594 38.000 0.181 0.000 1.238 130 I HN -0.142 nan 8.210 nan 0.000 0.420 131 S N 2.157 117.916 115.700 0.099 0.000 2.747 131 S HA 0.971 5.441 4.470 0.000 0.000 0.300 131 S C -0.010 174.642 174.600 0.087 0.000 1.121 131 S CA -0.323 57.922 58.200 0.075 0.000 0.995 131 S CB 1.997 65.220 63.200 0.039 0.000 1.113 131 S HN 1.110 nan 8.310 nan 0.000 0.547 132 G N 0.635 109.479 108.800 0.073 0.000 2.357 132 G HA2 0.220 4.180 3.960 0.000 0.000 0.643 132 G HA3 0.220 4.180 3.960 0.000 0.000 0.643 132 G C -0.545 174.412 174.900 0.094 0.000 1.358 132 G CA -0.506 44.639 45.100 0.076 0.000 0.986 132 G HN 0.973 nan 8.290 nan 0.000 0.620 133 T N -1.360 113.240 114.554 0.077 0.000 2.913 133 T HA 0.646 4.996 4.350 0.000 0.000 0.287 133 T C 0.413 175.163 174.700 0.083 0.000 1.008 133 T CA 0.191 62.340 62.100 0.081 0.000 1.067 133 T CB 1.588 70.490 68.868 0.057 0.000 0.996 133 T HN 0.842 nan 8.240 nan 0.000 0.513 134 T N 2.365 116.972 114.554 0.088 0.000 2.743 134 T HA 0.393 4.743 4.350 0.000 0.000 0.293 134 T C 1.267 175.977 174.700 0.017 0.000 0.945 134 T CA -0.521 61.614 62.100 0.058 0.000 1.030 134 T CB 0.992 69.900 68.868 0.066 0.000 0.912 134 T HN 0.846 nan 8.240 nan 0.000 0.483 135 S N 1.130 116.826 115.700 -0.006 0.000 2.559 135 S HA 0.309 4.779 4.470 0.000 0.000 0.226 135 S C 0.629 175.193 174.600 -0.060 0.000 1.030 135 S CA -0.371 57.815 58.200 -0.024 0.000 0.956 135 S CB 0.243 63.435 63.200 -0.012 0.000 0.900 135 S HN 0.720 nan 8.310 nan 0.000 0.510 136 S N 0.500 116.157 115.700 -0.072 0.000 2.547 136 S HA 0.757 5.227 4.470 0.000 0.000 0.270 136 S C -1.417 173.132 174.600 -0.086 0.000 1.150 136 S CA -1.000 57.141 58.200 -0.100 0.000 0.850 136 S CB 1.191 64.341 63.200 -0.083 0.000 1.118 136 S HN 0.279 nan 8.310 nan 0.000 0.461 137 L N 1.979 123.153 121.223 -0.081 0.000 2.370 137 L HA 0.837 5.177 4.340 0.000 0.000 0.266 137 L C -0.400 176.490 176.870 0.034 0.000 1.002 137 L CA -0.739 54.103 54.840 0.002 0.000 0.818 137 L CB 2.501 44.597 42.059 0.061 0.000 1.325 137 L HN 1.012 nan 8.230 nan 0.000 0.418 138 S N 0.573 116.315 115.700 0.070 0.000 2.548 138 S HA 0.619 5.089 4.470 0.000 0.000 0.286 138 S C -1.432 173.273 174.600 0.175 0.000 1.098 138 S CA -0.694 57.567 58.200 0.102 0.000 0.930 138 S CB 2.147 65.386 63.200 0.064 0.000 1.070 138 S HN 0.495 nan 8.310 nan 0.000 0.480 139 Y N 2.289 122.608 120.300 0.032 0.000 2.363 139 Y HA 0.513 5.063 4.550 0.000 0.000 0.325 139 Y C -1.140 174.781 175.900 0.035 0.000 0.984 139 Y CA -1.504 56.606 58.100 0.016 0.000 1.248 139 Y CB 0.518 38.999 38.460 0.034 0.000 1.116 139 Y HN 0.907 nan 8.280 nan 0.000 0.470 140 N N 3.404 122.083 118.700 -0.034 0.000 2.370 140 N HA 0.712 5.452 4.740 0.000 0.000 0.303 140 N C -1.097 174.290 175.510 -0.205 0.000 1.103 140 N CA -0.685 52.283 53.050 -0.137 0.000 0.848 140 N CB 1.717 40.220 38.487 0.027 0.000 1.235 140 N HN 0.431 nan 8.380 nan 0.000 0.496 141 S N -0.275 115.288 115.700 -0.227 0.000 2.661 141 S HA 0.432 4.902 4.470 0.000 0.000 0.285 141 S C -0.803 173.739 174.600 -0.097 0.000 1.138 141 S CA -0.675 57.422 58.200 -0.172 0.000 0.855 141 S CB 2.064 65.115 63.200 -0.249 0.000 1.136 141 S HN 0.356 nan 8.310 nan 0.000 0.484 142 T N 2.213 116.725 114.554 -0.070 0.000 2.767 142 T HA 0.282 4.632 4.350 0.000 0.000 0.288 142 T C -0.171 174.497 174.700 -0.053 0.000 0.963 142 T CA -0.294 61.777 62.100 -0.049 0.000 1.019 142 T CB 0.795 69.640 68.868 -0.037 0.000 0.923 142 T HN 0.557 nan 8.240 nan 0.000 0.468 143 E N 2.163 122.336 120.200 -0.046 0.000 2.868 143 E HA 0.170 4.520 4.350 0.000 0.000 0.246 143 E C 1.402 177.981 176.600 -0.034 0.000 0.962 143 E CA 1.495 57.870 56.400 -0.041 0.000 0.955 143 E CB -0.592 29.090 29.700 -0.031 0.000 0.903 143 E HN 0.901 nan 8.360 nan 0.000 0.524 144 G N 3.287 112.067 108.800 -0.033 0.000 2.189 144 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 144 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 144 G C 0.711 175.593 174.900 -0.029 0.000 0.975 144 G CA 0.980 46.064 45.100 -0.026 0.000 0.644 144 G HN 1.005 nan 8.290 nan 0.000 0.537 145 T N -2.337 112.194 114.554 -0.038 0.000 3.296 145 T HA 0.627 4.977 4.350 0.000 0.000 0.285 145 T C 0.462 175.125 174.700 -0.062 0.000 1.014 145 T CA 0.898 62.971 62.100 -0.044 0.000 0.920 145 T CB 0.832 69.676 68.868 -0.041 0.000 1.143 145 T HN 0.870 nan 8.240 nan 0.000 0.522 146 S N 1.521 117.188 115.700 -0.056 0.000 2.565 146 S HA 0.381 4.851 4.470 0.000 0.000 0.276 146 S C 1.400 175.934 174.600 -0.111 0.000 1.326 146 S CA -0.876 57.283 58.200 -0.069 0.000 1.045 146 S CB 0.004 63.209 63.200 0.008 0.000 0.918 146 S HN 0.578 nan 8.310 nan 0.000 0.505 147 I N 1.243 121.653 120.570 -0.268 0.000 3.564 147 I HA 0.337 4.507 4.170 0.000 0.000 0.294 147 I C -0.701 175.266 176.117 -0.251 0.000 1.289 147 I CA 0.047 61.131 61.300 -0.360 0.000 1.325 147 I CB -0.129 37.510 38.000 -0.602 0.000 1.039 147 I HN 0.253 nan 8.210 nan 0.000 0.474 148 F N 1.392 121.254 119.950 -0.145 0.000 2.594 148 F HA 0.512 5.039 4.527 0.000 0.000 0.335 148 F C 0.952 176.743 175.800 -0.015 0.000 1.058 148 F CA -2.105 55.815 58.000 -0.134 0.000 0.981 148 F CB 1.259 40.130 39.000 -0.215 0.000 1.289 148 F HN -0.073 nan 8.300 nan 0.000 0.490 149 S N -1.145 114.664 115.700 0.183 0.000 2.576 149 S HA 0.095 4.565 4.470 0.000 0.000 0.272 149 S C 1.189 175.919 174.600 0.216 0.000 1.352 149 S CA 0.096 58.371 58.200 0.125 0.000 1.021 149 S CB 0.511 63.741 63.200 0.050 0.000 0.887 149 S HN 0.778 nan 8.310 nan 0.000 0.542 150 T N -1.521 113.132 114.554 0.166 0.000 2.881 150 T HA -0.023 4.327 4.350 0.000 0.000 0.270 150 T C 0.547 175.404 174.700 0.263 0.000 1.068 150 T CA 0.707 62.921 62.100 0.190 0.000 1.131 150 T CB -0.482 68.442 68.868 0.093 0.000 0.871 150 T HN 0.439 nan 8.240 nan 0.000 0.479 151 V N 1.617 121.641 119.914 0.182 0.000 2.448 151 V HA 0.576 4.696 4.120 0.000 0.000 0.295 151 V C -0.462 175.681 176.094 0.081 0.000 1.025 151 V CA -0.986 61.408 62.300 0.158 0.000 0.859 151 V CB 1.939 33.818 31.823 0.093 0.000 0.988 151 V HN 0.199 nan 8.190 nan 0.000 0.431 152 V N 4.562 124.499 119.914 0.039 0.000 2.459 152 V HA 0.418 4.538 4.120 0.000 0.000 0.295 152 V C 0.039 176.155 176.094 0.038 0.000 1.029 152 V CA -0.677 61.570 62.300 -0.088 0.000 0.874 152 V CB 1.959 33.542 31.823 -0.400 0.000 0.985 152 V HN 0.904 nan 8.190 nan 0.000 0.438 153 E N 2.884 123.123 120.200 0.066 0.000 2.301 153 E HA 0.691 5.041 4.350 0.000 0.000 0.275 153 E C -0.388 176.302 176.600 0.150 0.000 1.030 153 E CA -0.410 56.057 56.400 0.111 0.000 0.852 153 E CB 1.875 31.626 29.700 0.084 0.000 1.060 153 E HN 0.774 nan 8.360 nan 0.000 0.401 154 A N 2.539 125.418 122.820 0.099 0.000 2.374 154 A HA 0.531 4.851 4.320 0.000 0.000 0.305 154 A C -0.994 176.584 177.584 -0.009 0.000 1.053 154 A CA -0.615 51.384 52.037 -0.063 0.000 0.726 154 A CB 1.298 20.201 19.000 -0.161 0.000 1.229 154 A HN 0.356 nan 8.150 nan 0.000 0.431 155 V N 2.439 122.286 119.914 -0.111 0.000 2.487 155 V HA 0.688 4.808 4.120 0.000 0.000 0.298 155 V C 0.223 176.104 176.094 -0.355 0.000 1.028 155 V CA -0.166 62.012 62.300 -0.204 0.000 0.860 155 V CB 1.950 33.685 31.823 -0.146 0.000 0.991 155 V HN 1.091 nan 8.190 nan 0.000 0.427 156 T N 1.479 115.828 114.554 -0.342 0.000 2.856 156 T HA 0.727 5.077 4.350 0.000 0.000 0.283 156 T C -1.159 173.294 174.700 -0.412 0.000 1.008 156 T CA -0.589 61.343 62.100 -0.279 0.000 0.997 156 T CB 1.334 70.172 68.868 -0.050 0.000 0.992 156 T HN 0.338 nan 8.240 nan 0.000 0.454 157 Y N 1.849 122.135 120.300 -0.023 0.000 2.388 157 Y HA 0.531 5.080 4.550 -0.000 0.000 0.328 157 Y C 0.985 176.891 175.900 0.009 0.000 0.963 157 Y CA -0.752 57.344 58.100 -0.006 0.000 1.240 157 Y CB 1.481 39.936 38.460 -0.010 0.000 1.118 157 Y HN 1.027 nan 8.280 nan 0.000 0.484 158 T N -1.735 112.895 114.554 0.127 0.000 2.926 158 T HA 0.665 5.015 4.350 0.000 0.000 0.289 158 T C 0.732 175.484 174.700 0.086 0.000 1.054 158 T CA -0.601 61.556 62.100 0.095 0.000 1.015 158 T CB 1.708 70.615 68.868 0.065 0.000 1.167 158 T HN 1.103 nan 8.240 nan 0.000 0.526 159 G N 0.407 109.251 108.800 0.073 0.000 2.225 159 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 159 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 159 G C 0.155 175.094 174.900 0.064 0.000 1.060 159 G CA 0.522 45.658 45.100 0.061 0.000 0.833 159 G HN 0.774 nan 8.290 nan 0.000 0.498 160 L N -0.192 121.075 121.223 0.074 0.000 2.511 160 L HA 0.636 4.976 4.340 0.000 0.000 0.184 160 L C 2.270 179.176 176.870 0.059 0.000 1.382 160 L CA 0.058 54.941 54.840 0.071 0.000 3.034 160 L CB -1.145 40.966 42.059 0.087 0.000 2.913 160 L HN 0.392 nan 8.230 nan 0.000 1.071 161 A N 0.000 122.858 122.820 0.064 0.000 2.254 161 A HA 0.000 4.320 4.320 0.000 0.000 0.244 161 A CA 0.000 52.069 52.037 0.053 0.000 0.836 161 A CB 0.000 19.036 19.000 0.060 0.000 0.831 161 A HN 0.000 nan 8.150 nan 0.000 0.486