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 2qnd_1_A DATA FIRST_RESID 4 DATA SEQUENCE FHEQFIVRED LXGLAIGTHG ANIQQARKVP GVTAIDLDED TCTFHIYGED DATA SEQUENCE QDAVKKARSF LEFAEDVIQV PRNLVGKVIG KNGKLIQEIV DKSGVVRVRI DATA SEQUENCE EAENEKNVPQ EEGXVPFVFV GTKDSIANAT VLLDYHLNYL K 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.927 175.800 0.211 0.000 0.967 4 F CA 0.000 58.088 58.000 0.146 0.000 1.383 4 F CB 0.000 39.058 39.000 0.097 0.000 1.145 5 H N 3.074 122.273 119.070 0.215 0.000 2.782 5 H HA 0.575 5.132 4.556 0.001 0.000 0.347 5 H C -1.560 173.791 175.328 0.037 0.000 1.038 5 H CA -0.502 55.572 56.048 0.042 0.000 1.255 5 H CB 1.936 31.733 29.762 0.059 0.000 1.623 5 H HN 0.794 nan 8.280 nan 0.000 0.525 6 E N 3.121 123.198 120.200 -0.204 0.000 2.336 6 E HA 0.240 4.590 4.350 0.001 0.000 0.267 6 E C -1.180 175.268 176.600 -0.252 0.000 0.906 6 E CA -0.956 55.306 56.400 -0.229 0.000 0.781 6 E CB 3.023 32.725 29.700 0.003 0.000 1.261 6 E HN 0.632 nan 8.360 nan 0.000 0.436 7 Q N 1.369 121.064 119.800 -0.175 0.000 2.340 7 Q HA 0.656 4.997 4.340 0.001 0.000 0.276 7 Q C -1.331 174.670 176.000 0.002 0.000 1.048 7 Q CA -0.976 54.688 55.803 -0.231 0.000 0.832 7 Q CB 1.510 29.993 28.738 -0.425 0.000 1.373 7 Q HN 0.502 nan 8.270 nan 0.000 0.409 8 F N -0.932 118.966 119.950 -0.087 0.000 2.668 8 F HA 0.736 5.264 4.527 0.001 0.000 0.309 8 F C -1.552 174.277 175.800 0.048 0.000 1.117 8 F CA -1.401 56.592 58.000 -0.013 0.000 0.951 8 F CB 1.213 40.218 39.000 0.008 0.000 1.323 8 F HN 0.455 nan 8.300 nan 0.000 0.451 9 I N 2.425 123.100 120.570 0.174 0.000 2.392 9 I HA 0.564 4.734 4.170 0.001 0.000 0.295 9 I C -0.889 175.382 176.117 0.256 0.000 0.985 9 I CA -1.219 60.144 61.300 0.106 0.000 1.221 9 I CB 1.954 39.993 38.000 0.066 0.000 1.366 9 I HN 0.470 nan 8.210 nan 0.000 0.467 10 V N 6.490 126.553 119.914 0.249 0.000 2.409 10 V HA 0.361 4.482 4.120 0.001 0.000 0.291 10 V C 0.308 176.508 176.094 0.177 0.000 1.020 10 V CA -0.799 61.686 62.300 0.308 0.000 0.848 10 V CB 1.552 33.670 31.823 0.492 0.000 0.990 10 V HN 0.676 nan 8.190 nan 0.000 0.430 11 R N 2.413 123.003 120.500 0.150 0.000 2.638 11 R HA -0.038 4.302 4.340 0.001 0.000 0.268 11 R C 1.412 177.758 176.300 0.077 0.000 1.006 11 R CA 0.413 56.570 56.100 0.095 0.000 1.088 11 R CB 0.411 30.765 30.300 0.089 0.000 0.950 11 R HN 0.887 nan 8.270 nan 0.000 0.419 12 E N 1.745 121.971 120.200 0.044 0.000 2.153 12 E HA -0.221 4.130 4.350 0.001 0.000 0.194 12 E C 0.737 177.349 176.600 0.020 0.000 0.988 12 E CA 1.778 58.193 56.400 0.026 0.000 0.811 12 E CB 0.125 29.831 29.700 0.009 0.000 0.746 12 E HN 0.762 nan 8.360 nan 0.000 0.466 13 D N -0.325 120.088 120.400 0.021 0.000 2.348 13 D HA -0.085 4.555 4.640 0.001 0.000 0.216 13 D C 0.820 177.120 176.300 -0.000 0.000 0.970 13 D CA 0.523 54.529 54.000 0.009 0.000 0.889 13 D CB -0.117 40.690 40.800 0.011 0.000 0.912 13 D HN 0.210 nan 8.370 nan 0.000 0.524 17 L N 1.274 122.296 121.223 -0.335 0.000 2.044 17 L HA 0.128 4.469 4.340 0.001 0.000 0.205 17 L C 3.278 179.753 176.870 -0.659 0.000 1.075 17 L CA 1.602 56.036 54.840 -0.677 0.000 0.747 17 L CB -0.508 40.794 42.059 -1.263 0.000 0.903 17 L HN 0.259 nan 8.230 nan 0.000 0.435 18 A N 0.296 122.845 122.820 -0.451 0.000 1.908 18 A HA -0.189 4.131 4.320 0.001 0.000 0.218 18 A C 2.182 179.834 177.584 0.113 0.000 1.181 18 A CA 1.652 53.733 52.037 0.073 0.000 0.627 18 A CB -0.481 18.684 19.000 0.274 0.000 0.818 18 A HN 0.310 nan 8.150 nan 0.000 0.445 19 I N -1.563 119.055 120.570 0.080 0.000 2.339 19 I HA 0.167 4.338 4.170 0.001 0.000 0.245 19 I C 1.502 177.644 176.117 0.040 0.000 1.096 19 I CA 1.569 62.925 61.300 0.093 0.000 1.408 19 I CB -2.096 35.958 38.000 0.090 0.000 1.092 19 I HN 0.515 nan 8.210 nan 0.000 0.423 20 G N 1.442 110.234 108.800 -0.012 0.000 2.730 20 G HA2 -0.186 3.774 3.960 0.001 0.000 0.686 20 G HA3 -0.186 3.774 3.960 0.001 0.000 0.686 20 G C 0.226 175.104 174.900 -0.037 0.000 1.343 20 G CA -0.235 44.853 45.100 -0.019 0.000 0.826 20 G HN 0.435 nan 8.290 nan 0.000 0.582 21 T N -0.876 113.648 114.554 -0.050 0.000 2.765 21 T HA 0.359 4.709 4.350 0.001 0.000 0.284 21 T C 0.888 175.556 174.700 -0.052 0.000 0.946 21 T CA 0.900 62.925 62.100 -0.125 0.000 1.185 21 T CB 0.080 68.897 68.868 -0.086 0.000 0.887 21 T HN 1.836 nan 8.240 nan 0.000 0.532 22 H N 2.129 121.204 119.070 0.009 0.000 2.791 22 H HA -0.236 4.321 4.556 0.001 0.000 0.302 22 H C 1.543 176.879 175.328 0.014 0.000 1.198 22 H CA 1.218 57.272 56.048 0.011 0.000 1.145 22 H CB -1.780 27.987 29.762 0.008 0.000 1.385 22 H HN 1.522 nan 8.280 nan 0.000 0.409 23 G N -1.612 107.237 108.800 0.082 0.000 2.159 23 G HA2 -0.282 3.678 3.960 0.001 0.000 0.256 23 G HA3 -0.282 3.678 3.960 0.001 0.000 0.256 23 G C 1.397 176.326 174.900 0.049 0.000 0.977 23 G CA 1.300 46.441 45.100 0.067 0.000 0.652 23 G HN 1.054 nan 8.290 nan 0.000 0.531 24 A N 0.420 123.270 122.820 0.050 0.000 1.917 24 A HA -0.136 4.184 4.320 0.001 0.000 0.219 24 A C 2.068 179.655 177.584 0.005 0.000 1.182 24 A CA 2.581 54.638 52.037 0.033 0.000 0.633 24 A CB -0.487 18.540 19.000 0.045 0.000 0.819 24 A HN 0.824 nan 8.150 nan 0.000 0.448 25 N N -0.524 118.192 118.700 0.026 0.000 2.207 25 N HA -0.032 4.708 4.740 0.001 0.000 0.182 25 N C 1.563 177.051 175.510 -0.037 0.000 1.020 25 N CA 1.389 54.457 53.050 0.029 0.000 0.858 25 N CB -0.304 38.261 38.487 0.130 0.000 0.991 25 N HN 0.485 nan 8.380 nan 0.000 0.427 26 I N 0.357 120.933 120.570 0.010 0.000 2.394 26 I HA -0.255 3.915 4.170 0.001 0.000 0.251 26 I C 1.879 177.971 176.117 -0.041 0.000 1.136 26 I CA 1.059 62.363 61.300 0.007 0.000 1.425 26 I CB -0.088 37.967 38.000 0.092 0.000 1.079 26 I HN 0.295 nan 8.210 nan 0.000 0.425 27 Q N 0.138 119.913 119.800 -0.041 0.000 2.061 27 Q HA -0.301 4.039 4.340 0.001 0.000 0.204 27 Q C 2.225 178.139 176.000 -0.143 0.000 0.984 27 Q CA 2.071 57.839 55.803 -0.058 0.000 0.846 27 Q CB -0.196 28.524 28.738 -0.030 0.000 0.902 27 Q HN 0.619 nan 8.270 nan 0.000 0.421 28 Q N -0.240 119.408 119.800 -0.253 0.000 2.061 28 Q HA -0.192 4.148 4.340 0.001 0.000 0.204 28 Q C 2.142 177.755 176.000 -0.645 0.000 0.984 28 Q CA 1.398 56.903 55.803 -0.496 0.000 0.846 28 Q CB -0.239 28.038 28.738 -0.768 0.000 0.902 28 Q HN 0.410 nan 8.270 nan 0.000 0.421 29 A N 1.030 123.499 122.820 -0.584 0.000 1.972 29 A HA -0.183 4.138 4.320 0.001 0.000 0.219 29 A C 1.967 179.493 177.584 -0.098 0.000 1.169 29 A CA 1.196 53.056 52.037 -0.294 0.000 0.635 29 A CB -0.338 18.619 19.000 -0.072 0.000 0.810 29 A HN 0.213 nan 8.150 nan 0.000 0.446 30 R N 0.002 120.456 120.500 -0.078 0.000 2.092 30 R HA -0.099 4.242 4.340 0.001 0.000 0.231 30 R C 1.802 178.093 176.300 -0.014 0.000 1.119 30 R CA 1.504 57.599 56.100 -0.008 0.000 0.970 30 R CB -0.242 30.065 30.300 0.012 0.000 0.864 30 R HN 0.736 nan 8.270 nan 0.000 0.440 31 K N 0.490 120.857 120.400 -0.056 0.000 2.522 31 K HA 0.102 4.422 4.320 0.001 0.000 0.194 31 K C -0.126 176.465 176.600 -0.015 0.000 1.026 31 K CA 0.093 56.360 56.287 -0.033 0.000 1.119 31 K CB 0.380 32.852 32.500 -0.046 0.000 0.856 31 K HN -0.145 nan 8.250 nan 0.000 0.513 32 V N 4.015 123.927 119.914 -0.003 0.000 2.479 32 V HA 0.092 4.213 4.120 0.001 0.000 0.281 32 V C -2.104 174.016 176.094 0.045 0.000 1.031 32 V CA -1.597 60.730 62.300 0.044 0.000 1.038 32 V CB 0.462 32.341 31.823 0.093 0.000 0.981 32 V HN 0.285 nan 8.190 nan 0.000 0.478 33 P HA 0.282 nan 4.420 nan 0.000 0.267 33 P C 0.933 178.259 177.300 0.043 0.000 1.205 33 P CA 1.071 64.193 63.100 0.037 0.000 0.765 33 P CB 0.749 32.467 31.700 0.029 0.000 0.828 34 G N 1.458 110.287 108.800 0.050 0.000 2.254 34 G HA2 -0.212 3.749 3.960 0.001 0.000 0.225 34 G HA3 -0.212 3.749 3.960 0.001 0.000 0.225 34 G C -0.020 174.931 174.900 0.085 0.000 1.003 34 G CA -0.183 44.954 45.100 0.062 0.000 0.622 34 G HN 0.528 nan 8.290 nan 0.000 0.507 35 V N 2.512 122.477 119.914 0.085 0.000 2.470 35 V HA 0.399 4.519 4.120 0.001 0.000 0.276 35 V C 1.657 177.820 176.094 0.114 0.000 1.040 35 V CA 1.137 63.504 62.300 0.111 0.000 1.008 35 V CB 1.117 33.002 31.823 0.103 0.000 0.990 35 V HN 0.357 nan 8.190 nan 0.000 0.477 36 T N 3.327 117.970 114.554 0.148 0.000 2.894 36 T HA 0.355 4.705 4.350 0.001 0.000 0.258 36 T C 0.549 175.330 174.700 0.136 0.000 1.043 36 T CA 1.123 63.301 62.100 0.130 0.000 1.141 36 T CB 0.270 69.224 68.868 0.142 0.000 0.873 36 T HN 0.914 nan 8.240 nan 0.000 0.449 37 A N 0.379 123.324 122.820 0.209 0.000 2.594 37 A HA 0.680 5.001 4.320 0.001 0.000 0.296 37 A C -1.919 175.848 177.584 0.305 0.000 1.056 37 A CA -0.786 51.386 52.037 0.225 0.000 0.693 37 A CB 0.964 20.080 19.000 0.193 0.000 1.278 37 A HN 0.265 nan 8.150 nan 0.000 0.408 38 I N 1.999 122.720 120.570 0.252 0.000 2.478 38 I HA 0.395 4.565 4.170 0.001 0.000 0.287 38 I C -1.405 174.879 176.117 0.279 0.000 1.042 38 I CA -0.577 60.889 61.300 0.277 0.000 1.067 38 I CB 2.148 40.290 38.000 0.235 0.000 1.233 38 I HN 0.527 nan 8.210 nan 0.000 0.431 39 D N 6.207 126.796 120.400 0.314 0.000 2.646 39 D HA 0.426 5.066 4.640 0.001 0.000 0.245 39 D C -0.999 175.392 176.300 0.152 0.000 1.099 39 D CA -0.427 53.708 54.000 0.226 0.000 0.849 39 D CB 3.436 44.367 40.800 0.218 0.000 1.448 39 D HN 0.233 nan 8.370 nan 0.000 0.489 40 L N 2.105 123.322 121.223 -0.011 0.000 2.265 40 L HA 0.303 4.644 4.340 0.001 0.000 0.289 40 L C -0.461 176.322 176.870 -0.146 0.000 1.033 40 L CA -0.487 54.174 54.840 -0.299 0.000 0.814 40 L CB 1.191 42.954 42.059 -0.493 0.000 1.203 40 L HN 0.138 nan 8.230 nan 0.000 0.423 41 D N 3.207 123.543 120.400 -0.106 0.000 2.435 41 D HA 0.040 4.681 4.640 0.001 0.000 0.230 41 D C 1.112 177.347 176.300 -0.109 0.000 1.215 41 D CA 0.122 54.093 54.000 -0.048 0.000 0.947 41 D CB 0.832 41.667 40.800 0.059 0.000 1.048 41 D HN 0.754 nan 8.370 nan 0.000 0.512 42 E N 1.866 122.007 120.200 -0.099 0.000 2.268 42 E HA -0.190 4.160 4.350 0.001 0.000 0.195 42 E C 0.450 177.012 176.600 -0.063 0.000 0.995 42 E CA 0.733 57.075 56.400 -0.097 0.000 0.836 42 E CB 0.080 29.738 29.700 -0.069 0.000 0.763 42 E HN 0.342 nan 8.360 nan 0.000 0.491 43 D N 0.802 121.176 120.400 -0.043 0.000 2.355 43 D HA -0.046 4.595 4.640 0.001 0.000 0.218 43 D C 1.306 177.591 176.300 -0.024 0.000 1.004 43 D CA 1.533 55.517 54.000 -0.027 0.000 0.880 43 D CB 0.585 41.375 40.800 -0.016 0.000 0.911 43 D HN 0.444 nan 8.370 nan 0.000 0.528 44 T N -3.778 110.755 114.554 -0.035 0.000 3.058 44 T HA 0.088 4.439 4.350 0.001 0.000 0.278 44 T C 1.099 175.761 174.700 -0.062 0.000 0.974 44 T CA -0.182 61.899 62.100 -0.031 0.000 0.893 44 T CB -0.641 68.222 68.868 -0.009 0.000 1.138 44 T HN 0.080 nan 8.240 nan 0.000 0.529 45 C N 1.968 121.206 119.300 -0.103 0.000 4.274 45 C HA -0.132 4.329 4.460 0.001 0.000 0.297 45 C C 0.590 175.441 174.990 -0.232 0.000 1.446 45 C CA 0.761 59.685 59.018 -0.155 0.000 2.016 45 C CB -3.286 24.418 27.740 -0.060 0.000 1.273 45 C HN 0.748 nan 8.230 nan 0.000 0.782 46 T N 0.787 115.173 114.554 -0.279 0.000 2.758 46 T HA 0.550 4.901 4.350 0.001 0.000 0.285 46 T C -0.192 174.178 174.700 -0.551 0.000 0.981 46 T CA -0.023 61.864 62.100 -0.355 0.000 0.965 46 T CB 0.483 69.198 68.868 -0.256 0.000 0.927 46 T HN 0.183 nan 8.240 nan 0.000 0.448 47 F N 3.181 122.755 119.950 -0.626 0.000 2.412 47 F HA 0.297 4.825 4.527 0.001 0.000 0.348 47 F C 1.360 176.745 175.800 -0.692 0.000 1.102 47 F CA -0.428 57.205 58.000 -0.612 0.000 1.196 47 F CB 0.740 39.197 39.000 -0.905 0.000 1.144 47 F HN 0.468 nan 8.300 nan 0.000 0.541 48 H N 4.742 123.820 119.070 0.013 0.000 2.505 48 H HA 0.496 5.053 4.556 0.001 0.000 0.338 48 H C -0.582 174.721 175.328 -0.042 0.000 1.057 48 H CA -0.526 55.529 56.048 0.011 0.000 1.202 48 H CB 2.006 31.829 29.762 0.101 0.000 1.466 48 H HN 0.433 nan 8.280 nan 0.000 0.499 49 I N 3.982 124.553 120.570 0.002 0.000 2.406 49 I HA 0.223 4.394 4.170 0.001 0.000 0.290 49 I C -0.935 175.128 176.117 -0.089 0.000 0.999 49 I CA -0.694 60.641 61.300 0.057 0.000 1.124 49 I CB 1.237 39.340 38.000 0.171 0.000 1.289 49 I HN 0.409 nan 8.210 nan 0.000 0.441 50 Y N 3.713 124.159 120.300 0.242 0.000 2.429 50 Y HA 0.829 5.380 4.550 0.001 0.000 0.342 50 Y C 0.616 176.619 175.900 0.171 0.000 1.004 50 Y CA -0.660 57.560 58.100 0.200 0.000 1.075 50 Y CB 2.348 40.865 38.460 0.096 0.000 1.214 50 Y HN 0.631 nan 8.280 nan 0.000 0.455 51 G N 0.997 109.998 108.800 0.335 0.000 2.451 51 G HA2 0.246 4.206 3.960 0.001 0.000 0.292 51 G HA3 0.246 4.206 3.960 0.001 0.000 0.292 51 G C -0.562 174.508 174.900 0.282 0.000 1.427 51 G CA -0.813 44.438 45.100 0.250 0.000 0.792 51 G HN 0.559 nan 8.290 nan 0.000 0.498 52 E N -0.516 119.811 120.200 0.211 0.000 2.152 52 E HA 0.041 4.391 4.350 0.001 0.000 0.192 52 E C 0.447 177.217 176.600 0.284 0.000 0.983 52 E CA 1.322 57.855 56.400 0.222 0.000 0.818 52 E CB 0.096 29.875 29.700 0.132 0.000 0.758 52 E HN 0.640 nan 8.360 nan 0.000 0.467 53 D N -0.996 119.466 120.400 0.104 0.000 2.531 53 D HA 0.047 4.687 4.640 0.001 0.000 0.244 53 D C 0.466 176.490 176.300 -0.461 0.000 1.090 53 D CA -0.536 53.333 54.000 -0.218 0.000 0.989 53 D CB 1.600 42.310 40.800 -0.150 0.000 1.433 53 D HN -0.235 nan 8.370 nan 0.000 0.492 54 Q N 0.219 119.481 119.800 -0.897 0.000 2.046 54 Q HA -0.173 4.168 4.340 0.001 0.000 0.200 54 Q C 1.410 177.256 176.000 -0.258 0.000 0.975 54 Q CA 2.243 57.686 55.803 -0.599 0.000 0.836 54 Q CB -0.260 28.121 28.738 -0.596 0.000 0.896 54 Q HN 0.610 nan 8.270 nan 0.000 0.428 55 D N -0.706 119.563 120.400 -0.218 0.000 2.123 55 D HA -0.189 4.452 4.640 0.001 0.000 0.196 55 D C 1.623 177.876 176.300 -0.078 0.000 0.992 55 D CA 1.658 55.582 54.000 -0.126 0.000 0.833 55 D CB -0.249 40.488 40.800 -0.105 0.000 0.954 55 D HN 0.370 nan 8.370 nan 0.000 0.455 56 A N -0.236 122.548 122.820 -0.060 0.000 1.877 56 A HA -0.100 4.221 4.320 0.001 0.000 0.216 56 A C 2.533 180.131 177.584 0.024 0.000 1.186 56 A CA 1.625 53.660 52.037 -0.003 0.000 0.620 56 A CB -0.825 18.186 19.000 0.019 0.000 0.822 56 A HN 0.224 nan 8.150 nan 0.000 0.443 57 V N 0.039 119.963 119.914 0.017 0.000 2.427 57 V HA -0.225 3.896 4.120 0.001 0.000 0.248 57 V C 2.466 178.574 176.094 0.023 0.000 1.051 57 V CA 2.182 64.515 62.300 0.055 0.000 1.048 57 V CB -0.577 31.295 31.823 0.082 0.000 0.666 57 V HN 0.506 nan 8.190 nan 0.000 0.456 58 K N 0.015 120.396 120.400 -0.031 0.000 2.057 58 K HA -0.199 4.122 4.320 0.001 0.000 0.206 58 K C 2.305 178.856 176.600 -0.081 0.000 1.050 58 K CA 1.429 57.672 56.287 -0.073 0.000 0.935 58 K CB -0.169 32.272 32.500 -0.098 0.000 0.715 58 K HN 0.314 nan 8.250 nan 0.000 0.439 59 K N 0.599 120.971 120.400 -0.047 0.000 2.063 59 K HA -0.172 4.149 4.320 0.001 0.000 0.208 59 K C 1.987 178.639 176.600 0.087 0.000 1.048 59 K CA 1.430 57.700 56.287 -0.028 0.000 0.928 59 K CB -0.087 32.426 32.500 0.022 0.000 0.713 59 K HN 0.132 nan 8.250 nan 0.000 0.442 60 A N 1.135 124.039 122.820 0.141 0.000 1.898 60 A HA -0.170 4.150 4.320 0.001 0.000 0.216 60 A C 2.089 179.762 177.584 0.149 0.000 1.181 60 A CA 1.554 53.726 52.037 0.226 0.000 0.620 60 A CB -0.558 18.533 19.000 0.152 0.000 0.819 60 A HN 0.390 nan 8.150 nan 0.000 0.442 61 R N -0.277 120.231 120.500 0.014 0.000 2.091 61 R HA -0.152 4.189 4.340 0.001 0.000 0.238 61 R C 2.397 178.503 176.300 -0.323 0.000 1.136 61 R CA 1.831 57.804 56.100 -0.211 0.000 0.959 61 R CB -0.440 29.671 30.300 -0.315 0.000 0.856 61 R HN 0.461 nan 8.270 nan 0.000 0.437 62 S N -0.478 115.067 115.700 -0.258 0.000 2.387 62 S HA -0.174 4.296 4.470 0.001 0.000 0.230 62 S C 1.588 175.953 174.600 -0.392 0.000 1.035 62 S CA 1.532 59.513 58.200 -0.365 0.000 1.014 62 S CB -0.310 62.643 63.200 -0.411 0.000 0.836 62 S HN 0.453 nan 8.310 nan 0.000 0.466 63 F N 0.701 120.536 119.950 -0.192 0.000 2.259 63 F HA 0.189 4.716 4.527 0.001 0.000 0.298 63 F C 1.871 177.588 175.800 -0.139 0.000 1.088 63 F CA 0.719 58.633 58.000 -0.142 0.000 1.358 63 F CB -0.053 38.917 39.000 -0.050 0.000 1.040 63 F HN 0.180 nan 8.300 nan 0.000 0.505 64 L N -1.018 120.214 121.223 0.015 0.000 2.513 64 L HA 0.076 4.417 4.340 0.001 0.000 0.222 64 L C 0.950 177.862 176.870 0.070 0.000 1.096 64 L CA 0.222 55.088 54.840 0.044 0.000 0.857 64 L CB -0.136 41.813 42.059 -0.185 0.000 1.026 64 L HN -0.051 nan 8.230 nan 0.000 0.469 65 E N 1.244 121.267 120.200 -0.296 0.000 2.148 65 E HA 0.067 4.418 4.350 0.001 0.000 0.308 65 E C -0.564 175.916 176.600 -0.200 0.000 1.278 65 E CA -0.418 55.790 56.400 -0.321 0.000 1.368 65 E CB -0.144 29.147 29.700 -0.681 0.000 1.229 65 E HN 0.066 nan 8.360 nan 0.000 0.494 66 F N 1.327 121.295 119.950 0.029 0.000 2.471 66 F HA 0.342 4.870 4.527 0.001 0.000 0.353 66 F C 0.801 176.640 175.800 0.066 0.000 1.113 66 F CA 0.068 58.096 58.000 0.048 0.000 1.262 66 F CB 1.158 40.204 39.000 0.076 0.000 1.146 66 F HN 0.248 nan 8.300 nan 0.000 0.578 67 A N 2.380 125.329 122.820 0.215 0.000 2.587 67 A HA 0.560 4.881 4.320 0.001 0.000 0.293 67 A C -1.247 176.435 177.584 0.164 0.000 1.087 67 A CA -0.768 51.364 52.037 0.158 0.000 0.692 67 A CB 1.546 20.596 19.000 0.082 0.000 1.291 67 A HN 0.681 nan 8.150 nan 0.000 0.407 68 E N 1.500 121.782 120.200 0.137 0.000 2.101 68 E HA 0.399 4.750 4.350 0.001 0.000 0.260 68 E C -1.423 175.251 176.600 0.123 0.000 0.897 68 E CA -0.484 55.996 56.400 0.133 0.000 0.744 68 E CB 0.576 30.339 29.700 0.105 0.000 1.140 68 E HN 0.545 nan 8.360 nan 0.000 0.419 69 D N 3.287 123.779 120.400 0.153 0.000 2.362 69 D HA 0.229 4.869 4.640 0.001 0.000 0.247 69 D C -0.503 175.920 176.300 0.204 0.000 1.050 69 D CA -0.532 53.551 54.000 0.140 0.000 0.839 69 D CB 2.324 43.180 40.800 0.092 0.000 1.283 69 D HN 0.164 nan 8.370 nan 0.000 0.477 70 V N 3.119 123.127 119.914 0.157 0.000 2.406 70 V HA 0.324 4.444 4.120 0.001 0.000 0.272 70 V C 0.531 176.733 176.094 0.179 0.000 1.043 70 V CA -0.467 61.938 62.300 0.175 0.000 0.915 70 V CB 0.758 32.650 31.823 0.115 0.000 0.988 70 V HN 0.377 nan 8.190 nan 0.000 0.466 71 I N 4.693 125.420 120.570 0.262 0.000 2.377 71 I HA 0.351 4.522 4.170 0.001 0.000 0.293 71 I C -0.058 176.159 176.117 0.167 0.000 0.987 71 I CA -0.429 60.987 61.300 0.193 0.000 1.185 71 I CB 1.675 39.808 38.000 0.221 0.000 1.341 71 I HN 0.502 nan 8.210 nan 0.000 0.455 72 Q N 5.918 125.771 119.800 0.087 0.000 2.303 72 Q HA 0.410 4.750 4.340 0.001 0.000 0.257 72 Q C -0.856 175.147 176.000 0.004 0.000 0.941 72 Q CA -0.489 55.356 55.803 0.070 0.000 0.931 72 Q CB 2.209 30.979 28.738 0.053 0.000 1.215 72 Q HN 0.353 nan 8.270 nan 0.000 0.437 73 V N 5.183 125.084 119.914 -0.020 0.000 2.398 73 V HA 0.288 4.408 4.120 0.001 0.000 0.286 73 V C -2.158 173.916 176.094 -0.033 0.000 1.026 73 V CA -2.119 60.098 62.300 -0.138 0.000 0.868 73 V CB 1.525 33.043 31.823 -0.508 0.000 0.982 73 V HN 0.577 nan 8.190 nan 0.000 0.443 74 P HA 0.108 nan 4.420 nan 0.000 0.262 74 P C 0.724 178.034 177.300 0.016 0.000 1.182 74 P CA 0.157 63.256 63.100 -0.003 0.000 0.761 74 P CB 0.594 32.288 31.700 -0.011 0.000 0.795 75 R N 4.283 124.803 120.500 0.034 0.000 2.091 75 R HA -0.199 4.142 4.340 0.001 0.000 0.238 75 R C 1.747 178.068 176.300 0.035 0.000 1.136 75 R CA 1.901 58.029 56.100 0.047 0.000 0.959 75 R CB -0.394 29.930 30.300 0.041 0.000 0.856 75 R HN 0.543 nan 8.270 nan 0.000 0.437 76 N N 0.673 119.386 118.700 0.021 0.000 2.519 76 N HA -0.174 4.567 4.740 0.001 0.000 0.186 76 N C 1.144 176.661 175.510 0.012 0.000 1.062 76 N CA 1.218 54.277 53.050 0.014 0.000 0.910 76 N CB -0.166 38.325 38.487 0.007 0.000 0.958 76 N HN 0.390 nan 8.380 nan 0.000 0.445 77 L N -0.653 120.577 121.223 0.012 0.000 2.858 77 L HA 0.265 4.606 4.340 0.001 0.000 0.251 77 L C 1.885 178.767 176.870 0.020 0.000 1.149 77 L CA -0.147 54.697 54.840 0.007 0.000 0.955 77 L CB 0.469 42.523 42.059 -0.009 0.000 1.289 77 L HN -0.101 nan 8.230 nan 0.000 0.542 78 V N 1.077 121.018 119.914 0.045 0.000 2.392 78 V HA -0.230 3.891 4.120 0.001 0.000 0.249 78 V C 2.319 178.477 176.094 0.107 0.000 1.059 78 V CA 2.491 64.850 62.300 0.097 0.000 1.051 78 V CB -0.330 31.596 31.823 0.171 0.000 0.658 78 V HN 0.553 nan 8.190 nan 0.000 0.455 79 G N -0.852 107.991 108.800 0.071 0.000 2.470 79 G HA2 -0.241 3.720 3.960 0.001 0.000 0.220 79 G HA3 -0.241 3.720 3.960 0.001 0.000 0.220 79 G C 1.559 176.488 174.900 0.047 0.000 1.121 79 G CA 0.795 45.930 45.100 0.058 0.000 0.766 79 G HN 0.559 nan 8.290 nan 0.000 0.553 80 K N -0.264 120.162 120.400 0.042 0.000 2.211 80 K HA 0.076 4.397 4.320 0.001 0.000 0.203 80 K C 2.159 178.782 176.600 0.038 0.000 1.050 80 K CA 0.558 56.870 56.287 0.042 0.000 0.945 80 K CB 0.072 32.599 32.500 0.045 0.000 0.732 80 K HN 0.241 nan 8.250 nan 0.000 0.451 81 V N 0.723 120.666 119.914 0.048 0.000 3.307 81 V HA -0.025 4.095 4.120 0.001 0.000 0.253 81 V C 1.713 177.856 176.094 0.081 0.000 1.149 81 V CA 0.805 63.134 62.300 0.050 0.000 1.112 81 V CB -0.026 31.814 31.823 0.028 0.000 0.777 81 V HN 0.196 nan 8.190 nan 0.000 0.464 82 I N -0.240 120.390 120.570 0.101 0.000 2.400 82 I HA 0.334 4.505 4.170 0.001 0.000 0.248 82 I C 1.371 177.503 176.117 0.024 0.000 1.109 82 I CA 1.171 62.522 61.300 0.085 0.000 1.425 82 I CB -0.287 37.765 38.000 0.088 0.000 1.094 82 I HN 0.433 nan 8.210 nan 0.000 0.425 83 G N 1.238 110.044 108.800 0.010 0.000 2.796 83 G HA2 -0.202 3.759 3.960 0.001 0.000 0.571 83 G HA3 -0.202 3.759 3.960 0.001 0.000 0.571 83 G C -0.460 174.442 174.900 0.004 0.000 1.370 83 G CA -0.786 44.310 45.100 -0.006 0.000 0.856 83 G HN 0.191 nan 8.290 nan 0.000 0.538 84 K N 0.216 120.617 120.400 0.003 0.000 2.319 84 K HA 0.279 4.599 4.320 0.001 0.000 0.265 84 K C 1.056 177.657 176.600 0.002 0.000 1.000 84 K CA 0.495 56.785 56.287 0.004 0.000 0.943 84 K CB 0.187 32.691 32.500 0.006 0.000 0.950 84 K HN 0.885 nan 8.250 nan 0.000 0.485 85 N N 0.791 119.492 118.700 0.001 0.000 2.716 85 N HA -0.214 4.527 4.740 0.001 0.000 0.250 85 N C 0.374 175.882 175.510 -0.002 0.000 1.033 85 N CA 0.506 53.556 53.050 -0.001 0.000 0.727 85 N CB -1.009 37.478 38.487 0.001 0.000 0.950 85 N HN 0.936 nan 8.380 nan 0.000 0.541 86 G N -0.141 108.657 108.800 -0.003 0.000 2.453 86 G HA2 -0.407 3.554 3.960 0.001 0.000 0.313 86 G HA3 -0.407 3.554 3.960 0.001 0.000 0.313 86 G C 0.917 175.816 174.900 -0.003 0.000 0.948 86 G CA 1.218 46.315 45.100 -0.005 0.000 0.846 86 G HN 0.667 nan 8.290 nan 0.000 0.512 87 K N -1.316 119.083 120.400 -0.002 0.000 2.211 87 K HA 0.196 4.517 4.320 0.001 0.000 0.201 87 K C 2.382 178.979 176.600 -0.005 0.000 1.052 87 K CA 0.664 56.950 56.287 -0.001 0.000 0.973 87 K CB -0.085 32.415 32.500 0.001 0.000 0.766 87 K HN 0.292 nan 8.250 nan 0.000 0.466 88 L N 1.419 122.630 121.223 -0.020 0.000 2.023 88 L HA -0.087 4.254 4.340 0.001 0.000 0.205 88 L C 1.990 178.848 176.870 -0.021 0.000 1.073 88 L CA 1.303 56.108 54.840 -0.057 0.000 0.745 88 L CB -0.625 41.356 42.059 -0.131 0.000 0.900 88 L HN 0.134 nan 8.230 nan 0.000 0.435 89 I N -0.330 120.251 120.570 0.018 0.000 2.264 89 I HA -0.297 3.873 4.170 0.001 0.000 0.248 89 I C 2.470 178.622 176.117 0.058 0.000 1.111 89 I CA 1.535 62.879 61.300 0.073 0.000 1.382 89 I CB -0.534 37.521 38.000 0.092 0.000 1.060 89 I HN 0.491 nan 8.210 nan 0.000 0.418 90 Q N 0.719 120.536 119.800 0.028 0.000 2.084 90 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 90 Q C 2.243 178.265 176.000 0.037 0.000 0.978 90 Q CA 2.238 58.056 55.803 0.026 0.000 0.844 90 Q CB -0.433 28.312 28.738 0.012 0.000 0.898 90 Q HN 0.660 nan 8.270 nan 0.000 0.426 91 E N -0.535 119.683 120.200 0.030 0.000 2.110 91 E HA -0.174 4.176 4.350 0.001 0.000 0.193 91 E C 1.843 178.475 176.600 0.053 0.000 0.988 91 E CA 1.225 57.646 56.400 0.034 0.000 0.804 91 E CB -0.183 29.532 29.700 0.025 0.000 0.745 91 E HN 0.519 nan 8.360 nan 0.000 0.458 92 I N 0.242 120.854 120.570 0.070 0.000 2.179 92 I HA -0.246 3.924 4.170 0.001 0.000 0.242 92 I C 2.324 178.518 176.117 0.128 0.000 1.088 92 I CA 0.679 62.044 61.300 0.108 0.000 1.357 92 I CB -0.131 37.960 38.000 0.152 0.000 1.051 92 I HN 0.086 nan 8.210 nan 0.000 0.409 93 V N 0.745 120.741 119.914 0.136 0.000 2.295 93 V HA -0.291 3.830 4.120 0.001 0.000 0.246 93 V C 2.058 178.207 176.094 0.092 0.000 1.049 93 V CA 1.971 64.355 62.300 0.140 0.000 1.024 93 V CB -0.613 31.272 31.823 0.103 0.000 0.648 93 V HN 0.400 nan 8.190 nan 0.000 0.447 94 D N -0.293 120.146 120.400 0.065 0.000 2.117 94 D HA -0.102 4.538 4.640 0.001 0.000 0.198 94 D C 2.285 178.608 176.300 0.038 0.000 0.982 94 D CA 0.929 54.957 54.000 0.047 0.000 0.828 94 D CB -0.158 40.664 40.800 0.036 0.000 0.967 94 D HN 0.311 nan 8.370 nan 0.000 0.464 95 K N 0.839 121.260 120.400 0.036 0.000 2.062 95 K HA -0.030 4.290 4.320 0.001 0.000 0.205 95 K C 2.254 178.859 176.600 0.008 0.000 1.051 95 K CA 0.767 57.065 56.287 0.018 0.000 0.941 95 K CB -0.548 31.961 32.500 0.014 0.000 0.719 95 K HN 0.170 nan 8.250 nan 0.000 0.440 96 S N -0.303 115.410 115.700 0.020 0.000 2.399 96 S HA -0.056 4.414 4.470 0.001 0.000 0.231 96 S C 1.610 176.203 174.600 -0.012 0.000 1.022 96 S CA 1.326 59.525 58.200 -0.003 0.000 0.983 96 S CB -0.390 62.821 63.200 0.018 0.000 0.803 96 S HN 0.448 nan 8.310 nan 0.000 0.480 97 G N 0.603 109.413 108.800 0.018 0.000 2.157 97 G HA2 -0.235 3.725 3.960 0.001 0.000 0.239 97 G HA3 -0.235 3.725 3.960 0.001 0.000 0.239 97 G C 0.219 175.146 174.900 0.045 0.000 0.982 97 G CA 0.189 45.300 45.100 0.018 0.000 0.650 97 G HN 1.570 nan 8.290 nan 0.000 0.527 98 V N -1.719 118.244 119.914 0.081 0.000 3.319 98 V HA 0.640 4.760 4.120 0.001 0.000 0.303 98 V C 1.733 177.917 176.094 0.149 0.000 1.094 98 V CA 0.305 62.685 62.300 0.134 0.000 1.106 98 V CB 1.275 33.242 31.823 0.239 0.000 1.099 98 V HN 0.353 nan 8.190 nan 0.000 0.476 99 V N 1.004 121.027 119.914 0.182 0.000 2.488 99 V HA 0.186 4.307 4.120 0.001 0.000 0.246 99 V C 1.177 177.329 176.094 0.098 0.000 1.046 99 V CA 1.926 64.315 62.300 0.149 0.000 1.053 99 V CB -0.657 31.269 31.823 0.171 0.000 0.679 99 V HN 1.069 nan 8.190 nan 0.000 0.458 100 R N -1.264 119.295 120.500 0.099 0.000 2.664 100 R HA 0.499 4.840 4.340 0.001 0.000 0.260 100 R C -2.415 173.866 176.300 -0.030 0.000 1.062 100 R CA -0.390 55.726 56.100 0.026 0.000 0.902 100 R CB 2.164 32.471 30.300 0.011 0.000 1.258 100 R HN -0.061 nan 8.270 nan 0.000 0.465 101 V N 3.868 123.686 119.914 -0.160 0.000 2.604 101 V HA 0.643 4.764 4.120 0.001 0.000 0.305 101 V C -0.936 174.970 176.094 -0.314 0.000 1.043 101 V CA -0.737 61.315 62.300 -0.413 0.000 0.888 101 V CB 1.873 33.282 31.823 -0.691 0.000 0.995 101 V HN 0.750 nan 8.190 nan 0.000 0.429 102 R N 6.771 127.082 120.500 -0.315 0.000 2.343 102 R HA 0.597 4.938 4.340 0.001 0.000 0.320 102 R C -1.042 175.037 176.300 -0.369 0.000 0.956 102 R CA -0.575 55.367 56.100 -0.263 0.000 0.836 102 R CB 1.790 31.995 30.300 -0.158 0.000 1.151 102 R HN 0.618 nan 8.270 nan 0.000 0.450 103 I N 2.711 123.016 120.570 -0.441 0.000 2.315 103 I HA 0.176 4.346 4.170 0.001 0.000 0.291 103 I C 0.213 176.162 176.117 -0.280 0.000 1.006 103 I CA -0.309 60.653 61.300 -0.563 0.000 1.265 103 I CB 1.201 38.730 38.000 -0.785 0.000 1.387 103 I HN 0.406 nan 8.210 nan 0.000 0.475 104 E N 5.911 126.004 120.200 -0.178 0.000 2.145 104 E HA 0.600 4.951 4.350 0.001 0.000 0.270 104 E C -0.795 175.776 176.600 -0.050 0.000 0.906 104 E CA -0.785 55.562 56.400 -0.090 0.000 0.761 104 E CB 2.215 31.884 29.700 -0.052 0.000 1.116 104 E HN 0.671 nan 8.360 nan 0.000 0.408 105 A N 4.191 126.985 122.820 -0.044 0.000 2.256 105 A HA 0.296 4.616 4.320 0.001 0.000 0.317 105 A C -0.217 177.359 177.584 -0.014 0.000 1.318 105 A CA -0.795 51.230 52.037 -0.020 0.000 0.894 105 A CB 0.552 19.539 19.000 -0.021 0.000 1.165 105 A HN 0.475 nan 8.150 nan 0.000 0.525 106 E N 1.955 122.153 120.200 -0.003 0.000 2.242 106 E HA 0.125 4.476 4.350 0.001 0.000 0.275 106 E C -0.419 176.181 176.600 0.001 0.000 1.002 106 E CA -0.859 55.540 56.400 -0.001 0.000 0.841 106 E CB 1.138 30.841 29.700 0.005 0.000 1.109 106 E HN 0.690 nan 8.360 nan 0.000 0.394 107 N N 2.206 120.905 118.700 -0.000 0.000 2.458 107 N HA -0.103 4.638 4.740 0.001 0.000 0.258 107 N C 1.059 176.571 175.510 0.003 0.000 1.219 107 N CA 0.340 53.390 53.050 0.001 0.000 0.902 107 N CB 0.714 39.200 38.487 -0.001 0.000 1.076 107 N HN 0.531 nan 8.380 nan 0.000 0.455 108 E N 3.180 123.383 120.200 0.004 0.000 2.273 108 E HA -0.248 4.102 4.350 0.001 0.000 0.198 108 E C 0.658 177.261 176.600 0.006 0.000 1.002 108 E CA 1.300 57.703 56.400 0.006 0.000 0.828 108 E CB -0.041 29.662 29.700 0.005 0.000 0.747 108 E HN 0.601 nan 8.360 nan 0.000 0.491 109 K N 0.522 120.925 120.400 0.004 0.000 2.155 109 K HA 0.003 4.324 4.320 0.001 0.000 0.203 109 K C 0.163 176.766 176.600 0.005 0.000 1.052 109 K CA 0.369 56.659 56.287 0.004 0.000 0.948 109 K CB -0.126 32.376 32.500 0.003 0.000 0.728 109 K HN 0.074 nan 8.250 nan 0.000 0.448 110 N N 1.554 120.257 118.700 0.005 0.000 2.417 110 N HA -0.058 4.683 4.740 0.001 0.000 0.272 110 N C 0.899 176.414 175.510 0.009 0.000 1.304 110 N CA 0.081 53.135 53.050 0.007 0.000 0.906 110 N CB 0.903 39.394 38.487 0.007 0.000 1.135 110 N HN -0.170 nan 8.380 nan 0.000 0.483 111 V N 3.271 123.191 119.914 0.009 0.000 2.323 111 V HA -0.068 4.053 4.120 0.001 0.000 0.244 111 V C -1.262 174.839 176.094 0.012 0.000 1.041 111 V CA 1.148 63.454 62.300 0.009 0.000 1.025 111 V CB -1.262 30.566 31.823 0.009 0.000 0.656 111 V HN 0.681 nan 8.190 nan 0.000 0.451 112 P HA 0.249 nan 4.420 nan 0.000 0.268 112 P C -0.813 176.498 177.300 0.018 0.000 1.485 112 P CA 0.510 63.619 63.100 0.015 0.000 1.102 112 P CB -0.060 31.649 31.700 0.015 0.000 1.501 113 Q N 1.120 120.931 119.800 0.019 0.000 2.268 113 Q HA 0.245 4.586 4.340 0.001 0.000 0.266 113 Q C -0.539 175.475 176.000 0.024 0.000 1.006 113 Q CA -0.661 55.156 55.803 0.024 0.000 0.824 113 Q CB 2.417 31.169 28.738 0.022 0.000 1.306 113 Q HN 0.389 nan 8.270 nan 0.000 0.424 114 E N 1.789 122.006 120.200 0.028 0.000 2.558 114 E HA -0.093 4.258 4.350 0.001 0.000 0.255 114 E C -0.441 176.174 176.600 0.025 0.000 0.968 114 E CA 0.437 56.853 56.400 0.026 0.000 0.939 114 E CB 0.629 30.348 29.700 0.030 0.000 0.921 114 E HN 0.352 nan 8.360 nan 0.000 0.477 115 E N 1.992 122.204 120.200 0.020 0.000 2.366 115 E HA 0.243 4.594 4.350 0.001 0.000 0.266 115 E C 0.189 176.800 176.600 0.019 0.000 1.015 115 E CA 1.041 57.452 56.400 0.018 0.000 0.906 115 E CB 0.526 30.234 29.700 0.014 0.000 0.979 115 E HN 0.665 nan 8.360 nan 0.000 0.443 119 P HA 0.381 nan 4.420 nan 0.000 0.271 119 P C -1.014 176.447 177.300 0.268 0.000 1.226 119 P CA 0.113 63.332 63.100 0.198 0.000 0.765 119 P CB 0.091 31.849 31.700 0.095 0.000 0.835 120 F N 2.804 122.763 119.950 0.016 0.000 2.361 120 F HA 0.236 4.763 4.527 0.001 0.000 0.364 120 F C 0.113 175.879 175.800 -0.057 0.000 1.117 120 F CA -0.868 57.091 58.000 -0.069 0.000 1.071 120 F CB 1.034 40.034 39.000 -0.001 0.000 1.188 120 F HN -0.017 nan 8.300 nan 0.000 0.464 121 V N 5.511 125.396 119.914 -0.048 0.000 2.318 121 V HA 0.290 4.411 4.120 0.001 0.000 0.271 121 V C -0.224 175.815 176.094 -0.093 0.000 1.030 121 V CA -0.759 61.551 62.300 0.018 0.000 0.844 121 V CB 0.073 31.897 31.823 0.002 0.000 1.015 121 V HN 0.366 nan 8.190 nan 0.000 0.460 122 F N 3.451 123.452 119.950 0.084 0.000 2.385 122 F HA 0.596 5.124 4.527 0.001 0.000 0.336 122 F C 0.298 176.141 175.800 0.071 0.000 1.100 122 F CA -0.586 57.459 58.000 0.075 0.000 1.116 122 F CB 1.677 40.721 39.000 0.073 0.000 1.166 122 F HN 0.167 nan 8.300 nan 0.000 0.511 123 V N 2.081 122.138 119.914 0.238 0.000 2.448 123 V HA 0.927 5.048 4.120 0.001 0.000 0.295 123 V C 0.085 176.332 176.094 0.255 0.000 1.025 123 V CA -0.431 61.998 62.300 0.213 0.000 0.859 123 V CB 1.064 32.977 31.823 0.149 0.000 0.988 123 V HN 1.001 nan 8.190 nan 0.000 0.431 124 G N 2.441 111.399 108.800 0.263 0.000 2.349 124 G HA2 0.495 4.456 3.960 0.001 0.000 0.294 124 G HA3 0.495 4.456 3.960 0.001 0.000 0.294 124 G C -0.464 174.360 174.900 -0.127 0.000 1.380 124 G CA -0.034 45.175 45.100 0.182 0.000 0.811 124 G HN 0.822 nan 8.290 nan 0.000 0.519 125 T N -0.365 113.854 114.554 -0.558 0.000 2.903 125 T HA 0.244 4.595 4.350 0.001 0.000 0.314 125 T C 1.334 175.830 174.700 -0.341 0.000 1.078 125 T CA 0.160 61.845 62.100 -0.693 0.000 1.114 125 T CB 1.224 69.664 68.868 -0.713 0.000 0.987 125 T HN 0.451 nan 8.240 nan 0.000 0.548 126 K N 1.425 121.643 120.400 -0.305 0.000 2.074 126 K HA -0.137 4.183 4.320 0.001 0.000 0.209 126 K C 1.789 178.261 176.600 -0.214 0.000 1.048 126 K CA 1.682 57.840 56.287 -0.215 0.000 0.926 126 K CB -0.561 31.813 32.500 -0.210 0.000 0.713 126 K HN 0.684 nan 8.250 nan 0.000 0.444 127 D N 0.328 120.578 120.400 -0.250 0.000 2.117 127 D HA -0.114 4.527 4.640 0.001 0.000 0.197 127 D C 1.985 178.166 176.300 -0.200 0.000 0.987 127 D CA 1.604 55.470 54.000 -0.224 0.000 0.829 127 D CB -0.212 40.437 40.800 -0.252 0.000 0.961 127 D HN 0.250 nan 8.370 nan 0.000 0.460 128 S N 0.229 115.805 115.700 -0.206 0.000 2.382 128 S HA -0.111 4.360 4.470 0.001 0.000 0.228 128 S C 2.215 176.725 174.600 -0.150 0.000 1.027 128 S CA 0.596 58.706 58.200 -0.151 0.000 0.991 128 S CB -0.602 62.526 63.200 -0.119 0.000 0.823 128 S HN 0.266 nan 8.310 nan 0.000 0.469 129 I N 2.251 122.716 120.570 -0.175 0.000 2.353 129 I HA -0.057 4.114 4.170 0.001 0.000 0.248 129 I C 3.086 179.033 176.117 -0.284 0.000 1.119 129 I CA 0.926 62.073 61.300 -0.255 0.000 1.417 129 I CB -0.697 37.186 38.000 -0.195 0.000 1.078 129 I HN 0.417 nan 8.210 nan 0.000 0.421 130 A N 1.116 123.813 122.820 -0.206 0.000 1.908 130 A HA -0.271 4.049 4.320 0.001 0.000 0.218 130 A C 2.215 179.700 177.584 -0.165 0.000 1.181 130 A CA 2.150 54.082 52.037 -0.175 0.000 0.627 130 A CB -0.835 18.074 19.000 -0.151 0.000 0.818 130 A HN 0.476 nan 8.150 nan 0.000 0.445 131 N N 0.517 119.124 118.700 -0.155 0.000 2.084 131 N HA -0.150 4.590 4.740 0.001 0.000 0.190 131 N C 1.912 177.349 175.510 -0.122 0.000 1.030 131 N CA 1.834 54.809 53.050 -0.125 0.000 0.849 131 N CB -0.398 38.026 38.487 -0.106 0.000 1.012 131 N HN 0.367 nan 8.380 nan 0.000 0.423 132 A N -0.010 122.711 122.820 -0.165 0.000 1.940 132 A HA -0.117 4.203 4.320 0.001 0.000 0.219 132 A C 2.341 179.800 177.584 -0.208 0.000 1.176 132 A CA 2.158 54.088 52.037 -0.179 0.000 0.631 132 A CB -1.094 17.693 19.000 -0.355 0.000 0.814 132 A HN 0.459 nan 8.150 nan 0.000 0.446 133 T N 0.019 114.408 114.554 -0.274 0.000 2.746 133 T HA -0.151 4.200 4.350 0.001 0.000 0.267 133 T C 2.022 176.668 174.700 -0.090 0.000 1.039 133 T CA 1.971 63.952 62.100 -0.199 0.000 1.142 133 T CB -0.894 67.854 68.868 -0.200 0.000 0.866 133 T HN 0.712 nan 8.240 nan 0.000 0.444 134 V N 0.877 120.742 119.914 -0.082 0.000 2.343 134 V HA -0.100 4.020 4.120 0.001 0.000 0.247 134 V C 2.260 178.363 176.094 0.015 0.000 1.051 134 V CA 1.540 63.813 62.300 -0.044 0.000 1.036 134 V CB -1.164 30.615 31.823 -0.074 0.000 0.654 134 V HN 0.466 nan 8.190 nan 0.000 0.451 135 L N -1.014 120.223 121.223 0.023 0.000 2.093 135 L HA -0.079 4.262 4.340 0.001 0.000 0.208 135 L C 2.681 179.708 176.870 0.262 0.000 1.085 135 L CA 1.187 56.108 54.840 0.133 0.000 0.755 135 L CB -0.681 41.457 42.059 0.132 0.000 0.904 135 L HN 0.332 nan 8.230 nan 0.000 0.435 136 L N 0.178 121.488 121.223 0.145 0.000 1.970 136 L HA -0.266 4.075 4.340 0.001 0.000 0.212 136 L C 2.259 179.190 176.870 0.102 0.000 1.071 136 L CA 1.911 56.818 54.840 0.111 0.000 0.751 136 L CB -0.860 41.205 42.059 0.011 0.000 0.889 136 L HN 0.228 nan 8.230 nan 0.000 0.432 137 D N -2.122 118.315 120.400 0.061 0.000 2.144 137 D HA -0.256 4.385 4.640 0.001 0.000 0.199 137 D C 2.077 178.432 176.300 0.091 0.000 0.984 137 D CA 1.192 55.222 54.000 0.049 0.000 0.834 137 D CB -0.282 40.529 40.800 0.018 0.000 0.955 137 D HN 0.381 nan 8.370 nan 0.000 0.465 138 Y N 1.253 121.542 120.300 -0.019 0.000 2.128 138 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 138 Y C 2.421 178.280 175.900 -0.067 0.000 1.154 138 Y CA 1.872 59.943 58.100 -0.049 0.000 1.149 138 Y CB -0.211 38.147 38.460 -0.170 0.000 0.976 138 Y HN 0.162 nan 8.280 nan 0.000 0.505 139 H N -0.619 118.546 119.070 0.158 0.000 2.436 139 H HA -0.049 4.507 4.556 0.001 0.000 0.294 139 H C 2.355 177.669 175.328 -0.023 0.000 1.048 139 H CA 1.579 57.655 56.048 0.047 0.000 1.353 139 H CB -0.163 29.672 29.762 0.121 0.000 1.414 139 H HN 0.386 nan 8.280 nan 0.000 0.536 140 L N 0.534 121.810 121.223 0.088 0.000 1.988 140 L HA -0.153 4.188 4.340 0.001 0.000 0.207 140 L C 1.882 178.744 176.870 -0.015 0.000 1.071 140 L CA 1.244 56.097 54.840 0.022 0.000 0.744 140 L CB -0.135 41.923 42.059 -0.002 0.000 0.893 140 L HN 0.225 nan 8.230 nan 0.000 0.433 141 N N -2.308 116.385 118.700 -0.012 0.000 2.407 141 N HA -0.070 4.671 4.740 0.001 0.000 0.182 141 N C 1.542 177.042 175.510 -0.016 0.000 1.079 141 N CA 0.433 53.476 53.050 -0.011 0.000 0.882 141 N CB 0.254 38.748 38.487 0.011 0.000 1.106 141 N HN 0.227 nan 8.380 nan 0.000 0.461 142 Y N 1.400 121.588 120.300 -0.187 0.000 2.301 142 Y HA 0.302 4.852 4.550 0.001 0.000 0.295 142 Y C 0.417 176.135 175.900 -0.303 0.000 1.126 142 Y CA -0.030 57.921 58.100 -0.248 0.000 1.154 142 Y CB -0.204 38.059 38.460 -0.329 0.000 1.075 142 Y HN -0.147 nan 8.280 nan 0.000 0.534 143 L N 3.204 124.088 121.223 -0.565 0.000 2.360 143 L HA 0.236 4.577 4.340 0.001 0.000 0.276 143 L C -0.481 176.169 176.870 -0.366 0.000 1.121 143 L CA 0.164 54.640 54.840 -0.607 0.000 0.845 143 L CB 0.230 41.996 42.059 -0.488 0.000 1.143 143 L HN 0.136 nan 8.230 nan 0.000 0.452 144 K N 0.000 120.187 120.400 -0.355 0.000 2.780 144 K HA 0.000 4.321 4.320 0.001 0.000 0.191 144 K CA 0.000 56.154 56.287 -0.221 0.000 0.838 144 K CB 0.000 32.359 32.500 -0.234 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543