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 1qvg_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.862 175.800 0.104 0.000 0.967 10 F CA 0.000 58.066 58.000 0.110 0.000 1.383 10 F CB 0.000 39.074 39.000 0.123 0.000 1.145 11 H N 2.247 120.483 119.070 -1.390 0.000 2.190 11 H HA 0.274 4.830 4.556 -0.000 0.000 0.357 11 H C 1.200 176.299 175.328 -0.382 0.000 1.993 11 H CA 0.997 56.568 56.048 -0.795 0.000 1.395 11 H CB 0.071 29.224 29.762 -1.014 0.000 1.620 11 H HN 0.765 nan 8.280 nan 0.000 0.530 12 E N -1.833 118.053 120.200 -0.524 0.000 5.052 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.167 12 E C 0.760 177.232 176.600 -0.214 0.000 1.146 12 E CA 1.606 57.757 56.400 -0.415 0.000 2.262 12 E CB -0.812 28.504 29.700 -0.639 0.000 1.785 12 E HN 0.570 nan 8.360 nan 0.000 0.455 13 M N -0.279 119.208 119.600 -0.187 0.000 2.475 13 M HA 0.250 4.730 4.480 -0.000 0.000 0.283 13 M C 1.205 177.511 176.300 0.009 0.000 1.165 13 M CA 0.391 55.654 55.300 -0.061 0.000 0.976 13 M CB 0.632 33.213 32.600 -0.031 0.000 1.428 13 M HN 0.107 nan 8.290 nan 0.000 0.495 14 R N 0.670 121.149 120.500 -0.034 0.000 2.576 14 R HA 0.145 4.485 4.340 -0.000 0.000 0.237 14 R C 0.033 176.293 176.300 -0.066 0.000 0.917 14 R CA 0.171 56.259 56.100 -0.019 0.000 1.002 14 R CB 0.910 31.254 30.300 0.072 0.000 1.428 14 R HN 0.540 nan 8.270 nan 0.000 0.603 15 E N 3.103 123.267 120.200 -0.060 0.000 2.324 15 E HA 0.220 4.570 4.350 -0.000 0.000 0.271 15 E C -2.325 174.166 176.600 -0.182 0.000 1.028 15 E CA -1.960 54.402 56.400 -0.064 0.000 0.890 15 E CB 0.284 29.984 29.700 -0.001 0.000 1.004 15 E HN -0.161 nan 8.360 nan 0.000 0.431 16 P HA -0.160 nan 4.420 nan 0.000 0.275 16 P C -0.690 176.124 177.300 -0.810 0.000 1.255 16 P CA 0.515 63.251 63.100 -0.606 0.000 0.843 16 P CB 0.321 31.535 31.700 -0.810 0.000 0.948 17 R N -1.390 118.606 120.500 -0.841 0.000 2.825 17 R HA 0.426 4.766 4.340 -0.000 0.000 0.274 17 R C -1.701 174.449 176.300 -0.249 0.000 1.026 17 R CA -0.819 54.988 56.100 -0.488 0.000 0.867 17 R CB 0.175 30.345 30.300 -0.216 0.000 1.268 17 R HN 0.183 nan 8.270 nan 0.000 0.491 18 I N 1.582 122.147 120.570 -0.009 0.000 2.342 18 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 18 I C -0.103 176.010 176.117 -0.007 0.000 1.010 18 I CA -0.148 61.185 61.300 0.055 0.000 1.308 18 I CB 1.469 39.565 38.000 0.161 0.000 1.400 18 I HN 0.572 nan 8.210 nan 0.000 0.488 19 E N 9.165 129.335 120.200 -0.049 0.000 2.207 19 E HA 0.243 4.593 4.350 -0.000 0.000 0.250 19 E C -1.094 175.475 176.600 -0.052 0.000 0.890 19 E CA -0.701 55.661 56.400 -0.063 0.000 0.749 19 E CB 0.882 30.503 29.700 -0.133 0.000 1.193 19 E HN 0.611 nan 8.360 nan 0.000 0.423 20 K N -0.144 120.236 120.400 -0.033 0.000 7.487 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.616 20 K C -1.837 174.723 176.600 -0.066 0.000 2.591 20 K CA 0.369 56.627 56.287 -0.048 0.000 1.991 20 K CB -1.004 31.466 32.500 -0.050 0.000 2.106 20 K HN 0.154 nan 8.250 nan 0.000 0.261 21 V N 3.288 123.144 119.914 -0.097 0.000 2.447 21 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 21 V C -0.278 175.689 176.094 -0.212 0.000 1.021 21 V CA -0.944 61.274 62.300 -0.137 0.000 0.850 21 V CB 1.789 33.554 31.823 -0.096 0.000 1.005 21 V HN 0.546 nan 8.190 nan 0.000 0.426 22 V N 5.824 125.618 119.914 -0.200 0.000 2.406 22 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 22 V C 0.096 176.056 176.094 -0.223 0.000 1.043 22 V CA -0.475 61.708 62.300 -0.195 0.000 0.915 22 V CB 1.728 33.461 31.823 -0.150 0.000 0.988 22 V HN 0.748 nan 8.190 nan 0.000 0.466 23 V N 3.410 123.182 119.914 -0.236 0.000 2.350 23 V HA 0.674 4.794 4.120 -0.000 0.000 0.285 23 V C -0.451 175.600 176.094 -0.071 0.000 1.014 23 V CA -0.296 61.879 62.300 -0.209 0.000 0.831 23 V CB 1.183 32.799 31.823 -0.345 0.000 1.000 23 V HN 1.014 nan 8.190 nan 0.000 0.433 24 H N 5.888 124.867 119.070 -0.152 0.000 2.851 24 H HA 0.642 5.198 4.556 -0.000 0.000 0.372 24 H C -1.818 173.452 175.328 -0.096 0.000 1.158 24 H CA -1.502 54.478 56.048 -0.114 0.000 1.159 24 H CB 2.373 32.072 29.762 -0.106 0.000 1.757 24 H HN 0.707 nan 8.280 nan 0.000 0.546 25 M N 3.267 122.410 119.600 -0.762 0.000 2.044 25 M HA 0.256 4.736 4.480 -0.000 0.000 0.333 25 M C 0.581 176.343 176.300 -0.896 0.000 1.004 25 M CA -0.754 54.142 55.300 -0.673 0.000 0.954 25 M CB 1.698 34.116 32.600 -0.304 0.000 1.468 25 M HN 0.839 nan 8.290 nan 0.000 0.414 26 G N 5.371 113.648 108.800 -0.872 0.000 2.916 26 G HA2 0.374 4.334 3.960 -0.000 0.000 0.280 26 G HA3 0.374 4.334 3.960 -0.000 0.000 0.280 26 G C 0.209 175.001 174.900 -0.179 0.000 0.758 26 G CA -0.290 44.637 45.100 -0.288 0.000 1.993 26 G HN 0.658 nan 8.290 nan 0.000 0.564 27 I N 0.334 120.775 120.570 -0.215 0.000 3.418 27 I HA 0.358 4.528 4.170 -0.000 0.000 0.279 27 I C 1.501 177.444 176.117 -0.290 0.000 1.143 27 I CA -0.462 60.684 61.300 -0.255 0.000 0.983 27 I CB 1.042 38.874 38.000 -0.281 0.000 1.558 27 I HN 0.287 nan 8.210 nan 0.000 0.766 28 G N 0.228 108.703 108.800 -0.543 0.000 3.899 28 G HA2 0.482 4.442 3.960 -0.000 0.000 0.293 28 G HA3 0.482 4.442 3.960 -0.000 0.000 0.293 28 G C -0.465 174.187 174.900 -0.413 0.000 1.054 28 G CA 0.080 44.942 45.100 -0.398 0.000 0.846 28 G HN 0.873 nan 8.290 nan 0.000 0.525 36 N N 0.276 118.982 118.700 0.009 0.000 2.396 36 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 36 N C 1.378 176.885 175.510 -0.005 0.000 1.015 36 N CA 2.104 55.155 53.050 0.002 0.000 0.893 36 N CB -0.489 38.002 38.487 0.006 0.000 0.956 36 N HN 1.099 nan 8.380 nan 0.000 0.445 37 A N 0.750 123.563 122.820 -0.012 0.000 2.066 37 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 37 A C 2.107 179.673 177.584 -0.029 0.000 1.157 37 A CA 0.847 52.868 52.037 -0.026 0.000 0.670 37 A CB -0.450 18.521 19.000 -0.048 0.000 0.804 37 A HN 0.414 nan 8.150 nan 0.000 0.453 38 E N 0.485 120.669 120.200 -0.026 0.000 2.086 38 E HA -0.246 4.104 4.350 -0.000 0.000 0.200 38 E C 1.349 177.938 176.600 -0.018 0.000 1.012 38 E CA 1.386 57.770 56.400 -0.025 0.000 0.812 38 E CB -0.284 29.404 29.700 -0.020 0.000 0.743 38 E HN 0.596 nan 8.360 nan 0.000 0.453 39 D N 0.897 121.290 120.400 -0.012 0.000 2.204 39 D HA -0.241 4.399 4.640 -0.000 0.000 0.189 39 D C 2.204 178.503 176.300 -0.002 0.000 1.006 39 D CA 1.906 55.902 54.000 -0.006 0.000 0.855 39 D CB -0.613 40.185 40.800 -0.004 0.000 0.946 39 D HN 0.403 nan 8.370 nan 0.000 0.448 40 I N -1.264 119.304 120.570 -0.002 0.000 2.264 40 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 40 I C 2.543 178.668 176.117 0.013 0.000 1.111 40 I CA 1.163 62.466 61.300 0.006 0.000 1.382 40 I CB -0.579 37.423 38.000 0.003 0.000 1.060 40 I HN -0.052 nan 8.210 nan 0.000 0.418 41 L N 1.530 122.751 121.223 -0.003 0.000 2.141 41 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 41 L C 2.816 179.684 176.870 -0.004 0.000 1.094 41 L CA 1.449 56.284 54.840 -0.008 0.000 0.763 41 L CB -0.884 41.152 42.059 -0.039 0.000 0.908 41 L HN 0.440 nan 8.230 nan 0.000 0.437 42 G N -0.503 108.295 108.800 -0.004 0.000 2.408 42 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 42 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 42 G C 1.407 176.316 174.900 0.015 0.000 1.150 42 G CA 0.462 45.561 45.100 -0.002 0.000 0.776 42 G HN 0.413 nan 8.290 nan 0.000 0.542 43 E N -0.198 120.016 120.200 0.023 0.000 2.051 43 E HA 0.081 4.431 4.350 -0.000 0.000 0.189 43 E C 2.309 178.946 176.600 0.063 0.000 0.979 43 E CA 0.186 56.606 56.400 0.034 0.000 0.803 43 E CB -0.125 29.590 29.700 0.026 0.000 0.761 43 E HN 0.391 nan 8.360 nan 0.000 0.451 44 I N 1.686 122.305 120.570 0.083 0.000 2.657 44 I HA -0.233 3.937 4.170 -0.000 0.000 0.261 44 I C 1.938 178.218 176.117 0.272 0.000 1.212 44 I CA 1.468 62.865 61.300 0.161 0.000 1.453 44 I CB 0.009 38.121 38.000 0.187 0.000 1.092 44 I HN 0.265 nan 8.210 nan 0.000 0.452 45 T N -4.073 110.567 114.554 0.143 0.000 3.182 45 T HA 0.389 4.739 4.350 -0.000 0.000 0.244 45 T C 1.357 176.099 174.700 0.070 0.000 0.981 45 T CA 0.559 62.719 62.100 0.099 0.000 1.182 45 T CB 0.758 69.575 68.868 -0.084 0.000 1.043 45 T HN 0.273 nan 8.240 nan 0.000 0.424 46 G N 1.531 110.351 108.800 0.032 0.000 2.198 46 G HA2 0.024 3.984 3.960 -0.000 0.000 0.156 46 G HA3 0.024 3.984 3.960 -0.000 0.000 0.156 46 G C -0.235 174.667 174.900 0.004 0.000 1.012 46 G CA 0.071 45.185 45.100 0.024 0.000 0.692 46 G HN 1.027 nan 8.290 nan 0.000 0.492 47 Q N -0.440 119.353 119.800 -0.011 0.000 2.482 47 Q HA 0.745 5.085 4.340 -0.000 0.000 0.286 47 Q C -0.043 175.942 176.000 -0.024 0.000 1.007 47 Q CA -1.282 54.510 55.803 -0.018 0.000 0.801 47 Q CB 0.950 29.673 28.738 -0.024 0.000 1.455 47 Q HN 0.170 nan 8.270 nan 0.000 0.398 48 M N 1.914 121.502 119.600 -0.020 0.000 2.235 48 M HA 0.112 4.592 4.480 -0.000 0.000 0.336 48 M C -2.033 174.249 176.300 -0.029 0.000 1.146 48 M CA -0.489 54.799 55.300 -0.021 0.000 1.018 48 M CB -0.295 32.295 32.600 -0.017 0.000 1.694 48 M HN 0.520 nan 8.290 nan 0.000 0.451 49 P HA 0.487 nan 4.420 nan 0.000 0.281 49 P C -1.237 176.047 177.300 -0.026 0.000 1.281 49 P CA -0.656 62.425 63.100 -0.033 0.000 0.811 49 P CB 0.952 32.633 31.700 -0.032 0.000 1.154 50 V N 1.066 120.966 119.914 -0.023 0.000 2.656 50 V HA 0.342 4.462 4.120 -0.000 0.000 0.307 50 V C 0.154 176.242 176.094 -0.010 0.000 1.051 50 V CA -0.909 61.381 62.300 -0.017 0.000 0.893 50 V CB 1.928 33.739 31.823 -0.020 0.000 0.999 50 V HN 0.451 nan 8.190 nan 0.000 0.426 51 R N 2.075 122.570 120.500 -0.010 0.000 2.756 51 R HA 0.239 4.579 4.340 -0.000 0.000 0.264 51 R C -0.143 176.157 176.300 0.001 0.000 1.026 51 R CA 0.107 56.204 56.100 -0.006 0.000 1.121 51 R CB 0.089 30.384 30.300 -0.008 0.000 0.999 51 R HN 0.667 nan 8.270 nan 0.000 0.449 52 T N 3.488 118.046 114.554 0.007 0.000 3.150 52 T HA 0.219 4.569 4.350 -0.000 0.000 0.383 52 T C 0.026 174.729 174.700 0.005 0.000 1.313 52 T CA -0.609 61.501 62.100 0.016 0.000 1.235 52 T CB 0.659 69.564 68.868 0.060 0.000 1.088 52 T HN 0.220 nan 8.240 nan 0.000 0.556 53 K N 1.622 122.020 120.400 -0.003 0.000 2.230 53 K HA 0.660 4.980 4.320 -0.000 0.000 0.253 53 K C 0.248 176.846 176.600 -0.005 0.000 1.008 53 K CA -0.460 55.824 56.287 -0.005 0.000 0.910 53 K CB 0.586 33.082 32.500 -0.007 0.000 0.994 53 K HN 0.557 nan 8.250 nan 0.000 0.495 54 A N 1.591 124.408 122.820 -0.004 0.000 2.386 54 A HA 0.527 4.847 4.320 -0.000 0.000 0.308 54 A C -1.024 176.559 177.584 -0.001 0.000 1.128 54 A CA -0.801 51.234 52.037 -0.003 0.000 0.789 54 A CB 1.096 20.096 19.000 0.000 0.000 1.325 54 A HN 0.621 nan 8.150 nan 0.000 0.437 55 K N 0.615 121.015 120.400 -0.001 0.000 2.267 55 K HA 0.730 5.050 4.320 -0.000 0.000 0.246 55 K C -1.016 175.587 176.600 0.006 0.000 0.954 55 K CA -0.708 55.579 56.287 0.001 0.000 0.824 55 K CB 1.719 34.218 32.500 -0.003 0.000 1.167 55 K HN 0.784 nan 8.250 nan 0.000 0.431 56 R N -0.229 120.276 120.500 0.008 0.000 0.993 56 R HA -0.113 4.227 4.340 -0.000 0.000 0.431 56 R C -1.092 175.220 176.300 0.020 0.000 1.365 56 R CA 0.257 56.364 56.100 0.013 0.000 1.251 56 R CB -0.966 29.340 30.300 0.011 0.000 3.538 56 R HN 0.663 nan 8.270 nan 0.000 0.512 57 T N 2.637 117.206 114.554 0.025 0.000 2.767 57 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 57 T C -0.121 174.603 174.700 0.040 0.000 0.963 57 T CA -0.545 61.577 62.100 0.037 0.000 1.019 57 T CB 1.249 70.140 68.868 0.038 0.000 0.923 57 T HN 0.290 nan 8.240 nan 0.000 0.468 58 V N 1.957 121.903 119.914 0.054 0.000 3.130 58 V HA 0.565 4.685 4.120 -0.000 0.000 0.310 58 V C 1.479 177.614 176.094 0.069 0.000 1.158 58 V CA -0.826 61.505 62.300 0.051 0.000 1.029 58 V CB 1.995 33.843 31.823 0.042 0.000 1.057 58 V HN 0.894 nan 8.190 nan 0.000 0.436 59 G N 0.440 109.269 108.800 0.049 0.000 2.432 59 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.219 59 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.219 59 G C 0.640 175.583 174.900 0.071 0.000 1.135 59 G CA 0.843 45.968 45.100 0.041 0.000 0.767 59 G HN 0.930 nan 8.290 nan 0.000 0.550 60 E N 0.050 120.302 120.200 0.087 0.000 3.187 60 E HA 0.114 4.464 4.350 -0.000 0.000 0.297 60 E C 0.275 177.005 176.600 0.218 0.000 1.515 60 E CA -0.788 55.683 56.400 0.118 0.000 1.641 60 E CB -1.248 28.503 29.700 0.084 0.000 1.314 60 E HN 0.424 nan 8.360 nan 0.000 0.462 61 F N 1.019 120.984 119.950 0.024 0.000 3.081 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.270 61 F C -0.214 175.604 175.800 0.030 0.000 0.934 61 F CA 0.325 58.340 58.000 0.025 0.000 0.907 61 F CB -0.261 38.755 39.000 0.027 0.000 0.920 61 F HN 0.318 nan 8.300 nan 0.000 0.667 62 D N 1.543 122.078 120.400 0.225 0.000 2.514 62 D HA 0.268 4.908 4.640 -0.000 0.000 0.267 62 D C 0.876 177.236 176.300 0.100 0.000 1.165 62 D CA -0.254 53.809 54.000 0.105 0.000 0.958 62 D CB -0.140 40.702 40.800 0.070 0.000 0.992 62 D HN 0.432 nan 8.370 nan 0.000 0.506 63 I N -0.792 119.847 120.570 0.115 0.000 3.526 63 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 63 I C 1.124 177.271 176.117 0.051 0.000 1.229 63 I CA -0.541 60.816 61.300 0.094 0.000 1.408 63 I CB 0.035 38.116 38.000 0.135 0.000 1.127 63 I HN -0.062 nan 8.210 nan 0.000 0.439 64 R N 2.964 123.481 120.500 0.029 0.000 2.480 64 R HA -0.069 4.271 4.340 -0.000 0.000 0.303 64 R C 1.163 177.468 176.300 0.007 0.000 0.985 64 R CA 0.391 56.496 56.100 0.008 0.000 1.051 64 R CB 0.619 30.907 30.300 -0.020 0.000 0.935 64 R HN 0.470 nan 8.270 nan 0.000 0.410 65 E N 3.253 123.457 120.200 0.007 0.000 2.004 65 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 65 E C 0.263 176.863 176.600 -0.001 0.000 0.985 65 E CA 1.076 57.479 56.400 0.005 0.000 0.832 65 E CB -0.256 29.447 29.700 0.005 0.000 0.787 65 E HN 0.760 nan 8.360 nan 0.000 0.466 66 G N 1.336 110.134 108.800 -0.003 0.000 2.356 66 G HA2 0.309 4.269 3.960 -0.000 0.000 0.273 66 G HA3 0.309 4.269 3.960 -0.000 0.000 0.273 66 G C -1.214 173.681 174.900 -0.009 0.000 1.213 66 G CA 0.211 45.308 45.100 -0.006 0.000 0.955 66 G HN 0.471 nan 8.290 nan 0.000 0.454 67 D N 1.518 121.912 120.400 -0.009 0.000 2.746 67 D HA 0.208 4.848 4.640 -0.000 0.000 0.211 67 D C -3.313 172.981 176.300 -0.010 0.000 1.242 67 D CA -1.662 52.330 54.000 -0.013 0.000 0.790 67 D CB 0.887 41.676 40.800 -0.017 0.000 1.744 67 D HN 0.090 nan 8.370 nan 0.000 0.520 68 P HA 0.320 nan 4.420 nan 0.000 0.266 68 P C 0.091 177.387 177.300 -0.008 0.000 1.215 68 P CA -0.020 63.076 63.100 -0.007 0.000 0.763 68 P CB 0.465 32.162 31.700 -0.005 0.000 0.806 69 I N 2.674 123.234 120.570 -0.017 0.000 3.297 69 I HA 0.405 4.575 4.170 -0.000 0.000 0.321 69 I C 0.524 176.609 176.117 -0.052 0.000 1.503 69 I CA -0.157 61.118 61.300 -0.043 0.000 0.929 69 I CB 0.645 38.625 38.000 -0.033 0.000 1.531 69 I HN 0.541 nan 8.210 nan 0.000 0.599 70 G N 1.362 110.135 108.800 -0.044 0.000 2.359 70 G HA2 0.527 4.487 3.960 -0.000 0.000 0.314 70 G HA3 0.527 4.487 3.960 -0.000 0.000 0.314 70 G C -1.899 172.992 174.900 -0.015 0.000 1.364 70 G CA -0.076 44.988 45.100 -0.059 0.000 0.978 70 G HN 0.365 nan 8.290 nan 0.000 0.615 71 A N -0.287 122.517 122.820 -0.028 0.000 2.569 71 A HA 1.051 5.371 4.320 -0.000 0.000 0.290 71 A C -0.395 177.212 177.584 0.038 0.000 1.136 71 A CA 0.236 52.273 52.037 0.001 0.000 0.710 71 A CB 2.099 21.081 19.000 -0.031 0.000 1.303 71 A HN 1.874 nan 8.150 nan 0.000 0.413 72 K N -0.967 119.448 120.400 0.023 0.000 2.522 72 K HA 0.799 5.119 4.320 -0.000 0.000 0.275 72 K C -1.916 174.660 176.600 -0.040 0.000 1.006 72 K CA -0.820 55.480 56.287 0.021 0.000 0.890 72 K CB 2.083 34.599 32.500 0.026 0.000 1.475 72 K HN 0.645 nan 8.250 nan 0.000 0.441 73 V N 1.042 120.908 119.914 -0.080 0.000 2.610 73 V HA 0.300 4.420 4.120 -0.000 0.000 0.298 73 V C -0.838 175.171 176.094 -0.142 0.000 1.067 73 V CA -0.748 61.486 62.300 -0.110 0.000 0.894 73 V CB 1.648 33.387 31.823 -0.140 0.000 1.015 73 V HN 0.948 nan 8.190 nan 0.000 0.432 74 T N 3.581 118.071 114.554 -0.108 0.000 2.762 74 T HA 0.741 5.091 4.350 -0.000 0.000 0.303 74 T C -0.480 174.158 174.700 -0.102 0.000 0.977 74 T CA -0.393 61.643 62.100 -0.105 0.000 0.961 74 T CB 0.415 69.241 68.868 -0.071 0.000 0.944 74 T HN 0.382 nan 8.240 nan 0.000 0.481 75 L N 3.769 124.913 121.223 -0.131 0.000 2.295 75 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 75 L C 0.702 177.537 176.870 -0.059 0.000 1.035 75 L CA -0.907 53.870 54.840 -0.105 0.000 0.806 75 L CB 1.378 43.341 42.059 -0.160 0.000 1.214 75 L HN 0.535 nan 8.230 nan 0.000 0.426 76 R N 2.012 122.494 120.500 -0.030 0.000 2.744 76 R HA 0.442 4.782 4.340 -0.000 0.000 0.279 76 R C -0.863 175.441 176.300 0.006 0.000 0.977 76 R CA -0.805 55.289 56.100 -0.010 0.000 0.906 76 R CB 1.965 32.260 30.300 -0.009 0.000 1.197 76 R HN 0.713 nan 8.270 nan 0.000 0.463 77 D N 0.891 121.301 120.400 0.017 0.000 3.497 77 D HA -0.247 4.393 4.640 -0.000 0.000 0.178 77 D C 0.803 177.124 176.300 0.035 0.000 1.185 77 D CA 1.488 55.504 54.000 0.026 0.000 1.091 77 D CB -0.196 40.615 40.800 0.019 0.000 0.574 77 D HN 0.734 nan 8.370 nan 0.000 0.650 78 E N -0.017 120.201 120.200 0.031 0.000 2.118 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 78 E C 2.134 178.760 176.600 0.044 0.000 0.992 78 E CA 1.290 57.710 56.400 0.034 0.000 0.804 78 E CB -0.147 29.569 29.700 0.026 0.000 0.741 78 E HN 0.329 nan 8.360 nan 0.000 0.458 79 M N 0.273 119.894 119.600 0.036 0.000 2.195 79 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 79 M C 2.344 178.686 176.300 0.070 0.000 1.066 79 M CA 1.312 56.637 55.300 0.042 0.000 1.089 79 M CB -0.871 31.737 32.600 0.012 0.000 1.377 79 M HN 0.158 nan 8.290 nan 0.000 0.411 80 A N -0.186 122.671 122.820 0.062 0.000 1.903 80 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 80 A C 2.066 179.749 177.584 0.165 0.000 1.185 80 A CA 1.045 53.137 52.037 0.091 0.000 0.628 80 A CB -0.386 18.646 19.000 0.053 0.000 0.830 80 A HN 0.515 nan 8.150 nan 0.000 0.446 81 E N 0.206 120.473 120.200 0.111 0.000 2.006 81 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 81 E C 1.791 178.436 176.600 0.075 0.000 0.993 81 E CA 1.257 57.707 56.400 0.083 0.000 0.808 81 E CB -0.340 29.382 29.700 0.037 0.000 0.764 81 E HN 0.656 nan 8.360 nan 0.000 0.449 82 E N -0.064 120.174 120.200 0.064 0.000 2.339 82 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 82 E C 1.674 178.324 176.600 0.084 0.000 1.015 82 E CA 0.872 57.301 56.400 0.048 0.000 0.841 82 E CB -0.171 29.559 29.700 0.050 0.000 0.754 82 E HN 0.233 nan 8.360 nan 0.000 0.508 83 F N 0.393 120.345 119.950 0.004 0.000 2.274 83 F HA 0.064 4.591 4.527 -0.000 0.000 0.288 83 F C 1.839 177.662 175.800 0.039 0.000 1.069 83 F CA 0.525 58.535 58.000 0.017 0.000 1.343 83 F CB -0.020 38.989 39.000 0.015 0.000 1.089 83 F HN -0.149 nan 8.300 nan 0.000 0.517 84 L N 0.443 121.771 121.223 0.174 0.000 2.265 84 L HA -0.182 4.158 4.340 -0.000 0.000 0.215 84 L C 1.658 178.498 176.870 -0.049 0.000 1.117 84 L CA 0.981 55.879 54.840 0.097 0.000 0.782 84 L CB -0.673 41.504 42.059 0.197 0.000 0.914 84 L HN 0.266 nan 8.230 nan 0.000 0.441 85 Q N -0.538 119.211 119.800 -0.084 0.000 2.452 85 Q HA -0.059 4.281 4.340 -0.000 0.000 0.214 85 Q C 1.098 177.022 176.000 -0.126 0.000 0.966 85 Q CA 1.132 56.858 55.803 -0.128 0.000 0.964 85 Q CB -0.002 28.653 28.738 -0.137 0.000 0.992 85 Q HN 0.637 nan 8.270 nan 0.000 0.517 86 T N -6.616 107.837 114.554 -0.169 0.000 3.265 86 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 86 T C 1.619 176.205 174.700 -0.190 0.000 0.862 86 T CA 0.249 62.245 62.100 -0.173 0.000 0.900 86 T CB -0.324 68.421 68.868 -0.206 0.000 1.260 86 T HN 0.119 nan 8.240 nan 0.000 0.547 87 A N 2.493 125.137 122.820 -0.293 0.000 1.825 87 A HA 0.277 4.597 4.320 -0.000 0.000 0.214 87 A C 2.193 179.828 177.584 0.085 0.000 1.206 87 A CA 1.502 53.465 52.037 -0.124 0.000 0.609 87 A CB -1.202 17.717 19.000 -0.134 0.000 0.851 87 A HN 0.416 nan 8.150 nan 0.000 0.445 88 L N -0.252 120.984 121.223 0.022 0.000 1.991 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.221 88 L C -0.299 176.496 176.870 -0.125 0.000 1.079 88 L CA 2.270 57.015 54.840 -0.159 0.000 0.778 88 L CB -1.890 40.125 42.059 -0.074 0.000 0.893 88 L HN 0.246 nan 8.230 nan 0.000 0.437 89 P HA -0.200 nan 4.420 nan 0.000 0.217 89 P C 1.580 178.866 177.300 -0.024 0.000 1.148 89 P CA 1.439 64.517 63.100 -0.037 0.000 0.834 89 P CB -0.035 31.649 31.700 -0.027 0.000 0.783 90 L N -2.854 118.368 121.223 -0.002 0.000 2.599 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 90 L C 1.061 177.969 176.870 0.064 0.000 1.141 90 L CA -0.341 54.523 54.840 0.038 0.000 0.877 90 L CB -0.578 41.520 42.059 0.064 0.000 1.009 90 L HN -0.065 nan 8.230 nan 0.000 0.447 91 A N -0.142 122.671 122.820 -0.012 0.000 2.354 91 A HA 0.598 4.918 4.320 -0.000 0.000 0.321 91 A C 0.245 177.791 177.584 -0.063 0.000 1.125 91 A CA -0.489 51.522 52.037 -0.042 0.000 0.799 91 A CB 1.464 20.260 19.000 -0.341 0.000 1.293 91 A HN 0.212 nan 8.150 nan 0.000 0.452 92 E N 0.546 120.732 120.200 -0.024 0.000 2.629 92 E HA 0.235 4.585 4.350 -0.000 0.000 0.197 92 E C 0.019 176.613 176.600 -0.011 0.000 0.955 92 E CA -0.497 55.893 56.400 -0.018 0.000 1.191 92 E CB -0.341 29.364 29.700 0.007 0.000 1.175 92 E HN 0.577 nan 8.360 nan 0.000 0.501 93 L N 1.391 122.630 121.223 0.027 0.000 2.550 93 L HA -0.083 4.257 4.340 -0.000 0.000 0.322 93 L C 0.196 177.112 176.870 0.077 0.000 1.324 93 L CA 0.695 55.572 54.840 0.061 0.000 0.835 93 L CB -0.127 41.994 42.059 0.103 0.000 1.040 93 L HN 0.401 nan 8.230 nan 0.000 0.585 94 A N -0.309 122.592 122.820 0.136 0.000 2.452 94 A HA 0.545 4.865 4.320 -0.000 0.000 0.294 94 A C -0.366 177.335 177.584 0.196 0.000 1.010 94 A CA -0.231 51.947 52.037 0.234 0.000 0.613 94 A CB 0.231 19.262 19.000 0.052 0.000 1.363 94 A HN 1.114 nan 8.150 nan 0.000 0.463 95 T N -1.598 113.040 114.554 0.141 0.000 0.541 95 T HA 0.258 4.608 4.350 -0.000 0.000 0.774 95 T C 1.361 176.169 174.700 0.181 0.000 0.992 95 T CA 1.763 63.903 62.100 0.066 0.000 4.077 95 T CB -1.904 66.952 68.868 -0.020 0.000 2.303 95 T HN 3.075 nan 8.240 nan 0.000 0.398 96 S N 0.276 116.065 115.700 0.150 0.000 1.980 96 S HA -0.495 3.975 4.470 -0.000 0.000 0.219 96 S C 1.279 175.993 174.600 0.189 0.000 1.055 96 S CA 2.278 60.562 58.200 0.138 0.000 1.668 96 S CB -1.862 61.395 63.200 0.095 0.000 2.236 96 S HN 1.755 nan 8.310 nan 0.000 0.569 97 Q N 0.558 120.503 119.800 0.242 0.000 2.387 97 Q HA 0.364 4.704 4.340 -0.000 0.000 0.211 97 Q C -0.551 175.560 176.000 0.185 0.000 0.952 97 Q CA -0.040 55.884 55.803 0.201 0.000 0.957 97 Q CB -0.111 28.738 28.738 0.185 0.000 1.002 97 Q HN 0.668 nan 8.270 nan 0.000 0.502 98 F N -0.267 119.747 119.950 0.106 0.000 2.470 98 F HA 0.278 4.805 4.527 -0.000 0.000 0.329 98 F C 0.543 176.410 175.800 0.110 0.000 1.072 98 F CA -1.164 56.916 58.000 0.132 0.000 0.989 98 F CB 1.321 40.363 39.000 0.071 0.000 1.193 98 F HN -0.044 nan 8.300 nan 0.000 0.481 99 D N 0.345 120.890 120.400 0.243 0.000 2.384 99 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 99 D C 0.120 176.520 176.300 0.168 0.000 1.251 99 D CA 0.351 54.448 54.000 0.161 0.000 0.961 99 D CB 0.687 41.560 40.800 0.123 0.000 1.116 99 D HN 0.489 nan 8.370 nan 0.000 0.484 100 D N -1.353 119.115 120.400 0.113 0.000 2.360 100 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 100 D C 0.484 176.837 176.300 0.088 0.000 1.047 100 D CA 0.488 54.544 54.000 0.094 0.000 0.854 100 D CB 0.440 41.282 40.800 0.069 0.000 0.936 100 D HN 0.186 nan 8.370 nan 0.000 0.514 101 T N -0.993 113.618 114.554 0.094 0.000 3.092 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.258 101 T C 1.359 176.116 174.700 0.095 0.000 1.031 101 T CA 0.163 62.311 62.100 0.079 0.000 0.925 101 T CB 0.812 69.719 68.868 0.065 0.000 1.036 101 T HN 0.210 nan 8.240 nan 0.000 0.544 102 G N 2.150 111.044 108.800 0.157 0.000 2.142 102 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.225 102 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.225 102 G C -0.221 174.860 174.900 0.301 0.000 1.015 102 G CA -0.414 44.827 45.100 0.234 0.000 0.716 102 G HN 0.570 nan 8.290 nan 0.000 0.508 103 N N -0.851 117.992 118.700 0.239 0.000 2.518 103 N HA 0.888 5.628 4.740 -0.000 0.000 0.284 103 N C -0.475 175.120 175.510 0.142 0.000 1.230 103 N CA -0.438 52.722 53.050 0.182 0.000 0.941 103 N CB 1.223 39.738 38.487 0.045 0.000 1.219 103 N HN 0.626 nan 8.380 nan 0.000 0.560 104 F N -2.352 117.450 119.950 -0.247 0.000 2.708 104 F HA 0.509 5.036 4.527 -0.000 0.000 0.309 104 F C -1.337 174.378 175.800 -0.142 0.000 1.120 104 F CA -0.963 56.785 58.000 -0.420 0.000 0.978 104 F CB 1.311 39.599 39.000 -1.188 0.000 1.283 104 F HN 0.280 nan 8.300 nan 0.000 0.439 105 S N 3.130 118.753 115.700 -0.129 0.000 2.532 105 S HA 0.854 5.324 4.470 -0.000 0.000 0.299 105 S C -1.216 173.446 174.600 0.104 0.000 1.105 105 S CA -0.528 57.593 58.200 -0.131 0.000 1.018 105 S CB 0.839 63.960 63.200 -0.131 0.000 1.021 105 S HN 0.899 nan 8.310 nan 0.000 0.483 106 F N 1.993 121.910 119.950 -0.056 0.000 2.640 106 F HA 1.007 5.534 4.527 -0.000 0.000 0.324 106 F C 0.329 176.146 175.800 0.028 0.000 1.077 106 F CA -0.297 57.723 58.000 0.033 0.000 0.965 106 F CB 0.793 39.858 39.000 0.108 0.000 1.351 106 F HN 1.010 nan 8.300 nan 0.000 0.487 129 D N 4.059 124.412 120.400 -0.079 0.000 2.198 129 D HA 0.643 5.283 4.640 -0.000 0.000 0.247 129 D C -0.914 175.263 176.300 -0.205 0.000 1.010 129 D CA -0.239 53.693 54.000 -0.113 0.000 0.880 129 D CB 3.113 43.915 40.800 0.003 0.000 1.209 129 D HN 0.242 nan 8.370 nan 0.000 0.451 130 V N 1.830 121.489 119.914 -0.425 0.000 2.488 130 V HA 0.270 4.390 4.120 -0.000 0.000 0.293 130 V C -0.238 175.517 176.094 -0.564 0.000 1.027 130 V CA -0.532 61.464 62.300 -0.508 0.000 0.862 130 V CB 1.841 33.257 31.823 -0.678 0.000 1.008 130 V HN 0.572 nan 8.190 nan 0.000 0.428 131 T N 3.479 117.818 114.554 -0.357 0.000 2.925 131 T HA 0.757 5.107 4.350 -0.000 0.000 0.285 131 T C -0.443 174.060 174.700 -0.330 0.000 1.021 131 T CA -0.713 61.176 62.100 -0.351 0.000 1.042 131 T CB 2.257 70.976 68.868 -0.249 0.000 1.037 131 T HN 0.287 nan 8.240 nan 0.000 0.481 132 V N 2.449 122.086 119.914 -0.462 0.000 2.483 132 V HA 0.409 4.529 4.120 -0.000 0.000 0.297 132 V C -0.142 175.846 176.094 -0.175 0.000 1.027 132 V CA -0.952 61.160 62.300 -0.315 0.000 0.855 132 V CB 1.458 33.035 31.823 -0.409 0.000 0.995 132 V HN 0.916 nan 8.190 nan 0.000 0.424 133 N N 4.685 123.330 118.700 -0.091 0.000 2.422 133 N HA 0.665 5.405 4.740 -0.000 0.000 0.266 133 N C -1.324 174.154 175.510 -0.053 0.000 1.007 133 N CA -0.532 52.475 53.050 -0.072 0.000 0.941 133 N CB 1.025 39.454 38.487 -0.095 0.000 1.115 133 N HN 0.567 nan 8.380 nan 0.000 0.492 134 L N 3.253 124.455 121.223 -0.035 0.000 2.362 134 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 134 L C -0.449 176.316 176.870 -0.174 0.000 1.002 134 L CA -0.795 54.007 54.840 -0.064 0.000 0.818 134 L CB 1.897 43.996 42.059 0.067 0.000 1.298 134 L HN 0.266 nan 8.230 nan 0.000 0.420 135 V N 2.210 121.970 119.914 -0.256 0.000 3.279 135 V HA 0.521 4.641 4.120 -0.000 0.000 0.296 135 V C -1.482 174.460 176.094 -0.254 0.000 1.470 135 V CA -0.773 61.352 62.300 -0.292 0.000 1.065 135 V CB 2.925 34.417 31.823 -0.551 0.000 1.124 135 V HN 0.859 nan 8.190 nan 0.000 0.461 136 R N 2.425 122.802 120.500 -0.205 0.000 2.540 136 R HA 0.529 4.869 4.340 -0.000 0.000 0.287 136 R C -2.144 174.136 176.300 -0.033 0.000 0.980 136 R CA -1.486 54.507 56.100 -0.179 0.000 0.966 136 R CB 0.463 30.568 30.300 -0.324 0.000 1.106 136 R HN 0.447 nan 8.270 nan 0.000 0.480 137 P HA -0.279 nan 4.420 nan 0.000 0.230 137 P C 0.758 178.129 177.300 0.118 0.000 1.153 137 P CA 2.220 65.349 63.100 0.047 0.000 0.891 137 P CB -0.021 31.695 31.700 0.027 0.000 0.773 138 G N -3.297 105.634 108.800 0.218 0.000 3.814 138 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.293 138 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.293 138 G C 0.571 175.594 174.900 0.206 0.000 1.243 138 G CA -0.266 44.941 45.100 0.177 0.000 1.053 138 G HN 0.175 nan 8.290 nan 0.000 0.562 139 Y N 1.018 121.353 120.300 0.059 0.000 2.314 139 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 139 Y C 2.663 178.576 175.900 0.022 0.000 1.129 139 Y CA 1.126 59.250 58.100 0.041 0.000 1.201 139 Y CB 0.088 38.559 38.460 0.019 0.000 0.999 139 Y HN 0.331 nan 8.280 nan 0.000 0.541 140 R N -0.270 120.285 120.500 0.092 0.000 2.170 140 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 140 R C 1.691 177.946 176.300 -0.075 0.000 1.145 140 R CA 1.689 57.788 56.100 -0.002 0.000 0.984 140 R CB -0.571 29.745 30.300 0.027 0.000 0.869 140 R HN 0.296 nan 8.270 nan 0.000 0.455 141 V N 0.849 120.725 119.914 -0.063 0.000 2.546 141 V HA -0.226 3.894 4.120 -0.000 0.000 0.254 141 V C 2.228 178.246 176.094 -0.127 0.000 1.076 141 V CA 1.968 64.223 62.300 -0.074 0.000 1.087 141 V CB -0.516 31.277 31.823 -0.050 0.000 0.674 141 V HN 0.579 nan 8.190 nan 0.000 0.470 142 A N -1.710 120.966 122.820 -0.239 0.000 2.267 142 A HA 0.138 4.457 4.320 -0.000 0.000 0.213 142 A C 1.938 179.349 177.584 -0.288 0.000 1.192 142 A CA 0.220 52.082 52.037 -0.291 0.000 0.851 142 A CB 0.065 18.802 19.000 -0.439 0.000 0.881 142 A HN 0.334 nan 8.150 nan 0.000 0.494 143 K N 0.290 120.536 120.400 -0.256 0.000 2.380 143 K HA 0.114 4.434 4.320 -0.000 0.000 0.198 143 K C 0.737 177.288 176.600 -0.083 0.000 1.070 143 K CA 0.061 56.252 56.287 -0.159 0.000 1.040 143 K CB 0.382 32.807 32.500 -0.125 0.000 0.903 143 K HN 0.748 nan 8.250 nan 0.000 0.549 144 R N 0.528 120.983 120.500 -0.075 0.000 2.668 144 R HA 0.193 4.533 4.340 -0.000 0.000 0.268 144 R C 0.207 176.482 176.300 -0.043 0.000 1.232 144 R CA -0.263 55.809 56.100 -0.046 0.000 1.166 144 R CB 0.321 30.598 30.300 -0.039 0.000 1.179 144 R HN -0.297 nan 8.270 nan 0.000 0.606 145 D N -0.234 120.147 120.400 -0.031 0.000 2.320 145 D HA 0.022 4.662 4.640 -0.000 0.000 0.228 145 D C -0.193 176.091 176.300 -0.027 0.000 0.978 145 D CA 1.016 55.000 54.000 -0.027 0.000 0.905 145 D CB 0.085 40.873 40.800 -0.021 0.000 1.051 145 D HN 0.364 nan 8.370 nan 0.000 0.471 146 K N 0.693 121.079 120.400 -0.023 0.000 2.270 146 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 146 K C 0.598 177.183 176.600 -0.025 0.000 1.023 146 K CA 0.230 56.504 56.287 -0.022 0.000 0.955 146 K CB 0.983 33.472 32.500 -0.018 0.000 0.975 146 K HN 0.056 nan 8.250 nan 0.000 0.471 147 A N 1.207 124.013 122.820 -0.024 0.000 2.739 147 A HA -0.247 4.072 4.320 -0.000 0.000 0.295 147 A C 0.651 178.216 177.584 -0.033 0.000 1.477 147 A CA 1.171 53.193 52.037 -0.025 0.000 0.931 147 A CB -2.541 16.445 19.000 -0.023 0.000 0.959 147 A HN 0.882 nan 8.150 nan 0.000 0.555 148 S N -1.545 114.132 115.700 -0.038 0.000 2.563 148 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 148 S C 0.158 174.728 174.600 -0.050 0.000 1.364 148 S CA 0.768 58.937 58.200 -0.052 0.000 1.010 148 S CB 0.912 64.076 63.200 -0.059 0.000 0.877 148 S HN 1.137 nan 8.310 nan 0.000 0.549 149 R N -0.467 119.996 120.500 -0.063 0.000 2.663 149 R HA 0.479 4.819 4.340 -0.000 0.000 0.267 149 R C -1.168 175.094 176.300 -0.063 0.000 1.038 149 R CA -0.237 55.832 56.100 -0.052 0.000 0.886 149 R CB 2.044 32.319 30.300 -0.042 0.000 1.249 149 R HN 0.821 nan 8.270 nan 0.000 0.463 150 S N 3.034 118.708 115.700 -0.043 0.000 2.562 150 S HA 0.379 4.849 4.470 -0.000 0.000 0.275 150 S C 0.236 174.831 174.600 -0.008 0.000 1.281 150 S CA -0.706 57.473 58.200 -0.036 0.000 1.045 150 S CB 0.388 63.579 63.200 -0.015 0.000 0.962 150 S HN 0.397 nan 8.310 nan 0.000 0.503 151 I N 5.541 126.120 120.570 0.016 0.000 2.683 151 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 151 I C -1.956 174.214 176.117 0.088 0.000 1.175 151 I CA -2.189 59.161 61.300 0.083 0.000 1.429 151 I CB -0.420 37.685 38.000 0.176 0.000 1.371 151 I HN 0.476 nan 8.210 nan 0.000 0.569 152 P HA 0.092 nan 4.420 nan 0.000 0.271 152 P C 1.138 178.501 177.300 0.105 0.000 1.216 152 P CA -0.113 63.034 63.100 0.078 0.000 0.771 152 P CB 0.469 32.205 31.700 0.060 0.000 0.864 153 T N 0.848 115.447 114.554 0.075 0.000 2.714 153 T HA -0.288 4.062 4.350 -0.000 0.000 0.268 153 T C 1.288 176.035 174.700 0.079 0.000 1.036 153 T CA 1.570 63.712 62.100 0.071 0.000 1.148 153 T CB -0.617 68.282 68.868 0.052 0.000 0.856 153 T HN 0.243 nan 8.240 nan 0.000 0.462 154 K N 0.438 120.892 120.400 0.089 0.000 2.097 154 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 154 K C 2.140 178.820 176.600 0.134 0.000 1.050 154 K CA 1.360 57.705 56.287 0.096 0.000 0.938 154 K CB -0.607 31.949 32.500 0.093 0.000 0.718 154 K HN 0.564 nan 8.250 nan 0.000 0.442 155 H N 0.464 119.561 119.070 0.044 0.000 2.539 155 H HA 0.195 4.751 4.556 -0.000 0.000 0.267 155 H C -0.061 175.300 175.328 0.055 0.000 0.982 155 H CA -0.089 55.989 56.048 0.049 0.000 1.146 155 H CB 0.272 30.064 29.762 0.050 0.000 1.382 155 H HN -0.100 nan 8.280 nan 0.000 0.577 156 R N 0.151 120.688 120.500 0.062 0.000 2.649 156 R HA 0.174 4.514 4.340 -0.000 0.000 0.270 156 R C -0.637 175.652 176.300 -0.019 0.000 1.105 156 R CA -0.879 55.240 56.100 0.032 0.000 1.193 156 R CB 0.550 30.888 30.300 0.063 0.000 1.120 156 R HN 0.136 nan 8.270 nan 0.000 0.561 157 L N 1.785 123.000 121.223 -0.013 0.000 2.295 157 L HA 0.310 4.650 4.340 -0.000 0.000 0.285 157 L C -0.614 176.273 176.870 0.027 0.000 1.035 157 L CA -0.259 54.572 54.840 -0.015 0.000 0.806 157 L CB 1.043 43.084 42.059 -0.031 0.000 1.214 157 L HN 0.450 nan 8.230 nan 0.000 0.426 158 N N 5.144 123.860 118.700 0.028 0.000 2.476 158 N HA 0.453 5.193 4.740 -0.000 0.000 0.275 158 N C -1.998 173.545 175.510 0.055 0.000 1.190 158 N CA -1.250 51.824 53.050 0.040 0.000 0.977 158 N CB 0.497 38.999 38.487 0.025 0.000 1.200 158 N HN 0.370 nan 8.380 nan 0.000 0.515 159 P HA -0.137 nan 4.420 nan 0.000 0.215 159 P C 0.497 177.764 177.300 -0.055 0.000 1.153 159 P CA 1.405 64.542 63.100 0.061 0.000 0.853 159 P CB 0.163 31.899 31.700 0.059 0.000 0.788 160 A N 0.401 123.192 122.820 -0.049 0.000 1.835 160 A HA -0.214 4.106 4.320 -0.000 0.000 0.215 160 A C 1.984 179.539 177.584 -0.050 0.000 1.199 160 A CA 1.980 53.972 52.037 -0.076 0.000 0.615 160 A CB -1.614 17.360 19.000 -0.044 0.000 0.838 160 A HN 0.110 nan 8.150 nan 0.000 0.444 161 D N 0.165 120.561 120.400 -0.005 0.000 2.362 161 D HA -0.111 4.529 4.640 -0.000 0.000 0.215 161 D C 1.879 178.214 176.300 0.058 0.000 0.978 161 D CA 1.285 55.299 54.000 0.023 0.000 0.921 161 D CB -0.128 40.684 40.800 0.021 0.000 0.895 161 D HN 0.488 nan 8.370 nan 0.000 0.494 162 A N 0.505 123.357 122.820 0.054 0.000 1.862 162 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 162 A C 2.530 180.163 177.584 0.081 0.000 1.220 162 A CA 0.367 52.488 52.037 0.139 0.000 0.616 162 A CB -0.633 18.498 19.000 0.218 0.000 0.878 162 A HN 0.088 nan 8.150 nan 0.000 0.453 163 V N 0.684 120.503 119.914 -0.159 0.000 2.277 163 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 163 V C 3.043 179.059 176.094 -0.129 0.000 1.067 163 V CA 2.318 64.428 62.300 -0.317 0.000 1.047 163 V CB -1.536 30.023 31.823 -0.441 0.000 0.649 163 V HN 0.624 nan 8.190 nan 0.000 0.447 164 A N -0.093 122.691 122.820 -0.060 0.000 1.849 164 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 164 A C 2.108 179.715 177.584 0.038 0.000 1.202 164 A CA 2.404 54.435 52.037 -0.009 0.000 0.629 164 A CB -0.943 18.072 19.000 0.024 0.000 0.834 164 A HN 0.543 nan 8.150 nan 0.000 0.447 165 F N 0.847 120.789 119.950 -0.014 0.000 2.063 165 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 165 F C 2.016 177.832 175.800 0.028 0.000 1.109 165 F CA 2.125 60.134 58.000 0.016 0.000 1.212 165 F CB -0.444 38.575 39.000 0.032 0.000 0.973 165 F HN 0.236 nan 8.300 nan 0.000 0.480 166 I N 0.068 120.529 120.570 -0.182 0.000 2.133 166 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 166 I C 2.491 178.490 176.117 -0.197 0.000 1.074 166 I CA 1.737 62.883 61.300 -0.256 0.000 1.342 166 I CB -0.942 37.038 38.000 -0.032 0.000 1.053 166 I HN 0.225 nan 8.210 nan 0.000 0.404 167 E N 0.866 120.984 120.200 -0.137 0.000 2.169 167 E HA -0.314 4.036 4.350 -0.000 0.000 0.202 167 E C 1.727 178.263 176.600 -0.107 0.000 1.016 167 E CA 1.615 57.946 56.400 -0.116 0.000 0.817 167 E CB -0.073 29.558 29.700 -0.116 0.000 0.736 167 E HN 0.292 nan 8.360 nan 0.000 0.462 168 S N -0.288 115.335 115.700 -0.128 0.000 2.967 168 S HA 0.021 4.491 4.470 -0.000 0.000 0.254 168 S C -0.661 173.867 174.600 -0.120 0.000 1.089 168 S CA 0.344 58.477 58.200 -0.112 0.000 1.183 168 S CB -0.232 62.916 63.200 -0.087 0.000 0.848 168 S HN 0.189 nan 8.310 nan 0.000 0.477 169 T N 2.170 116.680 114.554 -0.075 0.000 3.751 169 T HA 0.232 4.582 4.350 -0.000 0.000 0.240 169 T C -1.510 173.384 174.700 0.324 0.000 1.004 169 T CA -0.464 61.693 62.100 0.095 0.000 1.645 169 T CB -0.208 68.579 68.868 -0.136 0.000 0.763 169 T HN 0.301 nan 8.240 nan 0.000 0.625 170 Y N 0.902 121.142 120.300 -0.099 0.000 3.347 170 Y HA -0.145 4.405 4.550 -0.000 0.000 0.206 170 Y C 0.379 176.233 175.900 -0.076 0.000 1.614 170 Y CA 0.615 58.670 58.100 -0.075 0.000 1.485 170 Y CB -2.216 36.207 38.460 -0.062 0.000 1.540 170 Y HN 0.934 nan 8.280 nan 0.000 0.530 171 D N -3.543 116.860 120.400 0.006 0.000 3.227 171 D HA 0.609 5.249 4.640 -0.000 0.000 0.351 171 D C -1.484 174.783 176.300 -0.054 0.000 1.479 171 D CA -0.561 53.424 54.000 -0.024 0.000 0.799 171 D CB 0.707 41.492 40.800 -0.025 0.000 1.400 171 D HN 0.029 nan 8.370 nan 0.000 0.491 172 V N 0.272 120.150 119.914 -0.060 0.000 3.007 172 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 172 V C 0.766 176.811 176.094 -0.081 0.000 1.120 172 V CA -0.448 61.810 62.300 -0.069 0.000 0.980 172 V CB 1.415 33.204 31.823 -0.057 0.000 1.033 172 V HN 0.858 nan 8.190 nan 0.000 0.429 173 E N 2.077 122.219 120.200 -0.097 0.000 4.410 173 E HA 0.055 4.405 4.350 -0.000 0.000 0.581 173 E C 0.462 177.012 176.600 -0.084 0.000 0.467 173 E CA -0.265 56.061 56.400 -0.123 0.000 3.898 173 E CB -0.326 29.284 29.700 -0.151 0.000 2.325 173 E HN 0.263 nan 8.360 nan 0.000 0.307 174 V N 0.000 119.864 119.914 -0.084 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556