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 3bk9_1_C DATA FIRST_RESID 7 DATA SEQUENCE LRDLEPGIHT DLEGRLTYGG YLRLDQLLSA QQPLSEPAHH DEMLFIIQAQ DATA SEQUENCE TSELWLKLLA HELRAAIVHL QRDEVWQCRK VLARSKQVLR QLTEQWSVLE DATA SEQUENCE TLTPSEYMGF RDVLGPSSGF QSLQYRYIEF LLGNKNPQML QVFAYDPAGQ DATA SEQUENCE ARLREVLEAP SLYEEFLRYL ARFGHAIPQQ XXXXDWTAAH VADDTLRPVF DATA SEQUENCE ERIYENTDRY WREYSLCEDL VDVETQFQLW RFRHMRTVMR VIGFKRGTGG DATA SEQUENCE SSGVGFLQQA LALTFFPELF DVRTSV 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.865 176.870 -0.008 0.000 1.165 7 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 7 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 8 R N 1.286 121.781 120.500 -0.010 0.000 2.229 8 R HA 0.339 4.689 4.340 0.016 0.000 0.332 8 R C -0.573 175.719 176.300 -0.013 0.000 0.989 8 R CA -0.509 55.584 56.100 -0.012 0.000 0.842 8 R CB 1.010 31.302 30.300 -0.014 0.000 1.119 8 R HN 0.442 nan 8.270 nan 0.000 0.456 9 D N 3.791 124.183 120.400 -0.013 0.000 2.414 9 D HA 0.034 4.684 4.640 0.016 0.000 0.242 9 D C 0.113 176.403 176.300 -0.017 0.000 1.129 9 D CA 0.089 54.081 54.000 -0.013 0.000 0.885 9 D CB 0.952 41.744 40.800 -0.012 0.000 1.198 9 D HN 0.459 nan 8.370 nan 0.000 0.437 10 L N 2.875 124.088 121.223 -0.017 0.000 2.462 10 L HA 0.027 4.376 4.340 0.016 0.000 0.272 10 L C 1.011 177.867 176.870 -0.023 0.000 1.166 10 L CA 0.109 54.936 54.840 -0.022 0.000 0.880 10 L CB 0.485 42.533 42.059 -0.019 0.000 1.142 10 L HN 0.291 nan 8.230 nan 0.000 0.473 11 E N 5.192 125.374 120.200 -0.031 0.000 2.373 11 E HA 0.146 4.506 4.350 0.016 0.000 0.267 11 E C -2.099 174.482 176.600 -0.033 0.000 1.032 11 E CA -1.544 54.836 56.400 -0.033 0.000 0.889 11 E CB 0.599 30.274 29.700 -0.042 0.000 0.984 11 E HN 0.356 nan 8.360 nan 0.000 0.425 12 P HA 0.148 nan 4.420 nan 0.000 0.279 12 P C 0.412 177.692 177.300 -0.033 0.000 1.239 12 P CA 0.030 63.118 63.100 -0.021 0.000 0.789 12 P CB 1.231 32.924 31.700 -0.012 0.000 0.933 13 G N 1.913 110.692 108.800 -0.035 0.000 2.352 13 G HA2 -0.176 3.793 3.960 0.016 0.000 0.204 13 G HA3 -0.176 3.793 3.960 0.016 0.000 0.204 13 G C 0.036 174.835 174.900 -0.167 0.000 1.004 13 G CA -0.427 44.633 45.100 -0.066 0.000 0.648 13 G HN 0.496 nan 8.290 nan 0.000 0.491 14 I N 3.740 124.222 120.570 -0.147 0.000 2.471 14 I HA 0.242 4.422 4.170 0.016 0.000 0.286 14 I C 0.418 176.466 176.117 -0.116 0.000 1.079 14 I CA -0.847 60.330 61.300 -0.206 0.000 1.398 14 I CB 0.537 38.470 38.000 -0.112 0.000 1.403 14 I HN 0.119 nan 8.210 nan 0.000 0.530 15 H N 5.396 124.460 119.070 -0.009 0.000 3.026 15 H HA 0.055 4.621 4.556 0.016 0.000 0.289 15 H C 1.073 176.397 175.328 -0.006 0.000 1.022 15 H CA 0.017 56.061 56.048 -0.006 0.000 1.477 15 H CB 0.292 30.051 29.762 -0.005 0.000 1.510 15 H HN 0.655 nan 8.280 nan 0.000 0.535 16 T N -1.500 113.120 114.554 0.110 0.000 3.003 16 T HA 0.038 4.398 4.350 0.016 0.000 0.261 16 T C 0.421 175.148 174.700 0.044 0.000 1.003 16 T CA -0.278 61.856 62.100 0.056 0.000 0.917 16 T CB 0.542 69.428 68.868 0.030 0.000 1.084 16 T HN 0.280 nan 8.240 nan 0.000 0.522 17 D N 1.591 122.019 120.400 0.046 0.000 2.485 17 D HA 0.389 5.039 4.640 0.016 0.000 0.229 17 D C 0.377 176.685 176.300 0.014 0.000 1.101 17 D CA -0.201 53.814 54.000 0.025 0.000 0.906 17 D CB 1.263 42.072 40.800 0.015 0.000 1.019 17 D HN 0.337 nan 8.370 nan 0.000 0.516 18 L N 1.580 122.815 121.223 0.019 0.000 2.653 18 L HA 0.188 4.538 4.340 0.016 0.000 0.231 18 L C 1.863 178.739 176.870 0.010 0.000 1.153 18 L CA -0.056 54.793 54.840 0.015 0.000 0.933 18 L CB 0.178 42.256 42.059 0.032 0.000 1.175 18 L HN 0.163 nan 8.230 nan 0.000 0.473 19 E N 1.199 121.404 120.200 0.008 0.000 2.284 19 E HA -0.187 4.173 4.350 0.016 0.000 0.200 19 E C 1.743 178.345 176.600 0.003 0.000 1.008 19 E CA 1.211 57.615 56.400 0.006 0.000 0.829 19 E CB 0.057 29.760 29.700 0.004 0.000 0.744 19 E HN 0.583 nan 8.360 nan 0.000 0.491 20 G N -0.481 108.318 108.800 -0.002 0.000 3.581 20 G HA2 0.129 4.099 3.960 0.016 0.000 0.248 20 G HA3 0.129 4.099 3.960 0.016 0.000 0.248 20 G C 0.056 174.952 174.900 -0.005 0.000 1.037 20 G CA -0.498 44.600 45.100 -0.003 0.000 0.902 20 G HN -0.074 nan 8.290 nan 0.000 0.512 21 R N -0.239 120.257 120.500 -0.007 0.000 2.674 21 R HA 0.525 4.875 4.340 0.016 0.000 0.266 21 R C -0.533 175.771 176.300 0.006 0.000 1.016 21 R CA -0.992 55.101 56.100 -0.012 0.000 1.062 21 R CB 1.508 31.790 30.300 -0.031 0.000 1.142 21 R HN 0.078 nan 8.270 nan 0.000 0.517 22 L N 2.185 123.411 121.223 0.005 0.000 2.737 22 L HA -0.031 4.319 4.340 0.016 0.000 0.275 22 L C -0.062 176.832 176.870 0.040 0.000 1.179 22 L CA 1.101 55.955 54.840 0.023 0.000 0.970 22 L CB -0.374 41.686 42.059 0.001 0.000 1.268 22 L HN 0.785 nan 8.230 nan 0.000 0.485 23 T N 1.448 116.047 114.554 0.074 0.000 2.948 23 T HA 0.238 4.598 4.350 0.016 0.000 0.285 23 T C 0.987 175.795 174.700 0.180 0.000 1.019 23 T CA -0.038 62.130 62.100 0.114 0.000 1.013 23 T CB 0.536 69.467 68.868 0.105 0.000 1.117 23 T HN 0.557 nan 8.240 nan 0.000 0.533 24 Y N 1.884 122.225 120.300 0.068 0.000 2.040 24 Y HA -0.116 4.444 4.550 0.016 0.000 0.275 24 Y C 2.546 178.507 175.900 0.102 0.000 1.171 24 Y CA 2.502 60.661 58.100 0.098 0.000 1.123 24 Y CB -0.947 37.547 38.460 0.058 0.000 0.963 24 Y HN 0.832 nan 8.280 nan 0.000 0.493 25 G N -1.044 107.856 108.800 0.167 0.000 2.432 25 G HA2 -0.207 3.763 3.960 0.016 0.000 0.219 25 G HA3 -0.207 3.763 3.960 0.016 0.000 0.219 25 G C 1.748 176.646 174.900 -0.005 0.000 1.135 25 G CA 0.751 45.873 45.100 0.038 0.000 0.767 25 G HN 0.647 nan 8.290 nan 0.000 0.550 26 G N -0.251 108.575 108.800 0.044 0.000 2.394 26 G HA2 -0.185 3.785 3.960 0.016 0.000 0.214 26 G HA3 -0.185 3.785 3.960 0.016 0.000 0.214 26 G C 1.603 176.521 174.900 0.030 0.000 1.176 26 G CA 0.939 46.057 45.100 0.031 0.000 0.786 26 G HN 0.374 nan 8.290 nan 0.000 0.533 27 Y N 1.299 121.555 120.300 -0.073 0.000 2.165 27 Y HA -0.029 4.531 4.550 0.016 0.000 0.286 27 Y C 2.371 178.183 175.900 -0.147 0.000 1.155 27 Y CA 1.377 59.419 58.100 -0.097 0.000 1.164 27 Y CB -0.201 38.211 38.460 -0.081 0.000 0.978 27 Y HN 0.093 nan 8.280 nan 0.000 0.513 28 L N -0.036 120.971 121.223 -0.360 0.000 2.478 28 L HA 0.014 4.364 4.340 0.016 0.000 0.223 28 L C 0.635 177.318 176.870 -0.311 0.000 1.140 28 L CA 0.610 55.179 54.840 -0.453 0.000 0.842 28 L CB -0.281 41.492 42.059 -0.477 0.000 0.953 28 L HN 0.114 nan 8.230 nan 0.000 0.452 29 R N -0.358 120.012 120.500 -0.216 0.000 3.332 29 R HA -0.174 4.176 4.340 0.016 0.000 0.263 29 R C 0.965 177.188 176.300 -0.128 0.000 1.053 29 R CA 0.009 56.020 56.100 -0.148 0.000 0.705 29 R CB -2.037 28.170 30.300 -0.155 0.000 1.166 29 R HN 0.361 nan 8.270 nan 0.000 0.427 30 L N -0.497 120.658 121.223 -0.113 0.000 2.141 30 L HA -0.163 4.187 4.340 0.016 0.000 0.209 30 L C 1.817 178.654 176.870 -0.054 0.000 1.094 30 L CA 1.402 56.190 54.840 -0.087 0.000 0.763 30 L CB -0.243 41.783 42.059 -0.055 0.000 0.908 30 L HN 0.225 nan 8.230 nan 0.000 0.437 31 D N -0.091 120.284 120.400 -0.041 0.000 2.133 31 D HA -0.287 4.363 4.640 0.016 0.000 0.192 31 D C 2.147 178.422 176.300 -0.040 0.000 1.001 31 D CA 1.438 55.419 54.000 -0.031 0.000 0.844 31 D CB -0.005 40.781 40.800 -0.024 0.000 0.944 31 D HN 0.346 nan 8.370 nan 0.000 0.447 32 Q N -0.619 119.148 119.800 -0.054 0.000 2.212 32 Q HA -0.029 4.320 4.340 0.016 0.000 0.199 32 Q C 2.087 178.049 176.000 -0.064 0.000 0.950 32 Q CA 0.232 56.002 55.803 -0.055 0.000 0.863 32 Q CB -0.011 28.689 28.738 -0.062 0.000 0.944 32 Q HN 0.196 nan 8.270 nan 0.000 0.465 33 L N 0.565 121.740 121.223 -0.081 0.000 2.027 33 L HA -0.085 4.265 4.340 0.016 0.000 0.206 33 L C 1.836 178.665 176.870 -0.068 0.000 1.074 33 L CA 1.471 56.258 54.840 -0.088 0.000 0.745 33 L CB -0.099 41.891 42.059 -0.114 0.000 0.898 33 L HN 0.265 nan 8.230 nan 0.000 0.433 34 L N -0.959 120.231 121.223 -0.055 0.000 2.599 34 L HA 0.049 4.399 4.340 0.016 0.000 0.230 34 L C 1.636 178.487 176.870 -0.031 0.000 1.141 34 L CA 0.665 55.482 54.840 -0.039 0.000 0.877 34 L CB -0.564 41.479 42.059 -0.027 0.000 1.009 34 L HN 0.381 nan 8.230 nan 0.000 0.447 35 S N -1.515 114.166 115.700 -0.032 0.000 2.539 35 S HA 0.221 4.701 4.470 0.016 0.000 0.221 35 S C 1.507 176.093 174.600 -0.023 0.000 0.987 35 S CA 0.192 58.377 58.200 -0.024 0.000 0.929 35 S CB 0.531 63.719 63.200 -0.021 0.000 0.832 35 S HN 0.227 nan 8.310 nan 0.000 0.492 36 A N 0.500 123.302 122.820 -0.030 0.000 2.278 36 A HA 0.354 4.684 4.320 0.016 0.000 0.212 36 A C 0.383 177.954 177.584 -0.023 0.000 1.213 36 A CA -0.115 51.905 52.037 -0.028 0.000 0.840 36 A CB -0.138 18.838 19.000 -0.039 0.000 0.866 36 A HN 0.457 nan 8.150 nan 0.000 0.489 37 Q N 0.781 120.568 119.800 -0.023 0.000 2.430 37 Q HA 0.401 4.750 4.340 0.016 0.000 0.245 37 Q C -0.729 175.263 176.000 -0.013 0.000 1.021 37 Q CA 0.356 56.148 55.803 -0.019 0.000 0.867 37 Q CB 0.981 29.702 28.738 -0.028 0.000 1.210 37 Q HN 0.464 nan 8.270 nan 0.000 0.487 38 Q N 3.054 122.852 119.800 -0.003 0.000 2.851 38 Q HA 0.275 4.625 4.340 0.016 0.000 0.331 38 Q C -2.118 173.886 176.000 0.007 0.000 0.979 38 Q CA -1.734 54.070 55.803 0.002 0.000 0.955 38 Q CB 0.826 29.568 28.738 0.006 0.000 1.298 38 Q HN 0.467 nan 8.270 nan 0.000 0.432 39 P HA -0.053 nan 4.420 nan 0.000 0.265 39 P C 0.155 177.453 177.300 -0.004 0.000 1.187 39 P CA 0.360 63.449 63.100 -0.019 0.000 0.766 39 P CB 1.121 32.789 31.700 -0.054 0.000 0.820 40 L N 0.278 121.505 121.223 0.006 0.000 2.616 40 L HA 0.070 4.420 4.340 0.016 0.000 0.229 40 L C 0.903 177.786 176.870 0.021 0.000 1.110 40 L CA 0.107 54.959 54.840 0.020 0.000 0.884 40 L CB -0.107 41.974 42.059 0.037 0.000 1.115 40 L HN 0.264 nan 8.230 nan 0.000 0.481 41 S N 0.794 116.503 115.700 0.015 0.000 2.549 41 S HA 0.156 4.635 4.470 0.016 0.000 0.283 41 S C 0.061 174.681 174.600 0.033 0.000 1.320 41 S CA -0.006 58.219 58.200 0.041 0.000 1.058 41 S CB 0.915 64.155 63.200 0.067 0.000 0.882 41 S HN 0.171 nan 8.310 nan 0.000 0.498 42 E N 2.691 122.913 120.200 0.037 0.000 2.325 42 E HA 0.316 4.676 4.350 0.016 0.000 0.248 42 E C -1.995 174.622 176.600 0.029 0.000 0.912 42 E CA -1.386 55.030 56.400 0.026 0.000 0.782 42 E CB 0.866 30.577 29.700 0.019 0.000 1.264 42 E HN 0.484 nan 8.360 nan 0.000 0.417 43 P HA 0.244 nan 4.420 nan 0.000 0.273 43 P C -0.573 176.744 177.300 0.029 0.000 1.250 43 P CA -0.635 62.476 63.100 0.019 0.000 0.793 43 P CB 0.685 32.390 31.700 0.009 0.000 1.011 44 A N 0.704 123.536 122.820 0.019 0.000 2.561 44 A HA 0.009 4.339 4.320 0.016 0.000 0.234 44 A C 0.136 177.746 177.584 0.042 0.000 1.055 44 A CA 0.282 52.332 52.037 0.021 0.000 0.756 44 A CB -0.770 18.234 19.000 0.007 0.000 0.986 44 A HN 0.796 nan 8.150 nan 0.000 0.505 45 H N 0.019 119.058 119.070 -0.053 0.000 2.481 45 H HA 0.376 4.942 4.556 0.016 0.000 0.333 45 H C 0.906 176.194 175.328 -0.067 0.000 1.066 45 H CA -0.328 55.701 56.048 -0.033 0.000 1.209 45 H CB 0.846 30.580 29.762 -0.046 0.000 1.445 45 H HN 0.930 nan 8.280 nan 0.000 0.488 46 H N 3.027 122.120 119.070 0.039 0.000 2.457 46 H HA -0.133 4.433 4.556 0.016 0.000 0.297 46 H C 0.787 176.188 175.328 0.121 0.000 1.092 46 H CA 2.288 58.372 56.048 0.060 0.000 1.309 46 H CB 0.439 30.210 29.762 0.015 0.000 1.382 46 H HN 0.717 nan 8.280 nan 0.000 0.535 47 D N -0.187 120.397 120.400 0.305 0.000 2.347 47 D HA -0.096 4.554 4.640 0.016 0.000 0.213 47 D C 1.684 177.825 176.300 -0.265 0.000 0.985 47 D CA 0.399 54.454 54.000 0.092 0.000 0.879 47 D CB -0.022 40.984 40.800 0.343 0.000 0.919 47 D HN 0.635 nan 8.370 nan 0.000 0.526 48 E N 0.298 120.137 120.200 -0.600 0.000 2.204 48 E HA -0.178 4.182 4.350 0.016 0.000 0.195 48 E C 1.886 178.346 176.600 -0.234 0.000 0.990 48 E CA 0.564 56.496 56.400 -0.779 0.000 0.821 48 E CB 0.110 29.322 29.700 -0.813 0.000 0.750 48 E HN 0.010 nan 8.360 nan 0.000 0.477 49 M N 0.403 119.889 119.600 -0.190 0.000 2.156 49 M HA -0.070 4.420 4.480 0.016 0.000 0.264 49 M C 1.960 178.230 176.300 -0.050 0.000 1.067 49 M CA 0.948 56.180 55.300 -0.114 0.000 1.131 49 M CB -0.309 32.202 32.600 -0.148 0.000 1.368 49 M HN 0.276 nan 8.290 nan 0.000 0.416 50 L N -0.192 121.010 121.223 -0.036 0.000 1.989 50 L HA -0.173 4.177 4.340 0.016 0.000 0.211 50 L C 2.112 179.035 176.870 0.089 0.000 1.071 50 L CA 2.051 56.911 54.840 0.033 0.000 0.749 50 L CB -1.380 40.725 42.059 0.077 0.000 0.890 50 L HN 0.396 nan 8.230 nan 0.000 0.431 51 F N 0.107 120.052 119.950 -0.008 0.000 2.065 51 F HA -0.264 4.273 4.527 0.017 0.000 0.298 51 F C 2.280 178.103 175.800 0.037 0.000 1.112 51 F CA 2.182 60.224 58.000 0.071 0.000 1.212 51 F CB -0.350 38.776 39.000 0.211 0.000 0.975 51 F HN 0.109 nan 8.300 nan 0.000 0.476 52 I N -0.124 120.500 120.570 0.089 0.000 2.127 52 I HA -0.348 3.832 4.170 0.016 0.000 0.241 52 I C 2.387 178.464 176.117 -0.066 0.000 1.075 52 I CA 1.754 63.051 61.300 -0.005 0.000 1.334 52 I CB -0.506 37.510 38.000 0.026 0.000 1.040 52 I HN 0.132 nan 8.210 nan 0.000 0.405 53 I N 0.171 120.708 120.570 -0.053 0.000 2.394 53 I HA -0.302 3.878 4.170 0.016 0.000 0.251 53 I C 2.613 178.678 176.117 -0.088 0.000 1.136 53 I CA 1.140 62.401 61.300 -0.065 0.000 1.425 53 I CB -0.227 37.745 38.000 -0.048 0.000 1.079 53 I HN 0.291 nan 8.210 nan 0.000 0.425 54 Q N 1.130 120.866 119.800 -0.108 0.000 2.050 54 Q HA -0.187 4.162 4.340 0.016 0.000 0.202 54 Q C 2.242 178.136 176.000 -0.176 0.000 0.980 54 Q CA 2.179 57.894 55.803 -0.148 0.000 0.840 54 Q CB -0.204 28.432 28.738 -0.169 0.000 0.898 54 Q HN 0.491 nan 8.270 nan 0.000 0.424 55 A N 0.096 122.795 122.820 -0.202 0.000 1.933 55 A HA -0.226 4.104 4.320 0.016 0.000 0.218 55 A C 2.002 179.526 177.584 -0.100 0.000 1.175 55 A CA 1.633 53.573 52.037 -0.162 0.000 0.628 55 A CB -0.525 18.352 19.000 -0.205 0.000 0.814 55 A HN 0.560 nan 8.150 nan 0.000 0.444 56 Q N -0.704 119.036 119.800 -0.100 0.000 2.083 56 Q HA -0.120 4.230 4.340 0.016 0.000 0.198 56 Q C 2.374 178.303 176.000 -0.118 0.000 0.969 56 Q CA 1.923 57.670 55.803 -0.094 0.000 0.838 56 Q CB -0.405 28.280 28.738 -0.089 0.000 0.900 56 Q HN 0.893 nan 8.270 nan 0.000 0.436 57 T N -1.596 112.888 114.554 -0.118 0.000 2.788 57 T HA -0.108 4.252 4.350 0.016 0.000 0.268 57 T C 2.110 176.761 174.700 -0.081 0.000 1.044 57 T CA 1.517 63.520 62.100 -0.162 0.000 1.139 57 T CB -0.298 68.525 68.868 -0.075 0.000 0.867 57 T HN 0.000 nan 8.240 nan 0.000 0.454 58 S N 1.103 116.811 115.700 0.013 0.000 2.368 58 S HA -0.088 4.392 4.470 0.016 0.000 0.225 58 S C 2.198 176.825 174.600 0.046 0.000 1.030 58 S CA 1.005 59.257 58.200 0.088 0.000 0.999 58 S CB -0.364 62.845 63.200 0.014 0.000 0.844 58 S HN 0.508 nan 8.310 nan 0.000 0.459 59 E N 1.132 121.319 120.200 -0.022 0.000 2.110 59 E HA -0.074 4.286 4.350 0.016 0.000 0.193 59 E C 2.067 178.622 176.600 -0.075 0.000 0.988 59 E CA 0.651 57.029 56.400 -0.037 0.000 0.804 59 E CB -0.364 29.308 29.700 -0.047 0.000 0.745 59 E HN 0.468 nan 8.360 nan 0.000 0.458 60 L N -1.056 120.077 121.223 -0.149 0.000 2.027 60 L HA -0.138 4.212 4.340 0.016 0.000 0.206 60 L C 2.452 179.206 176.870 -0.194 0.000 1.074 60 L CA 1.189 55.883 54.840 -0.243 0.000 0.745 60 L CB -0.497 41.319 42.059 -0.404 0.000 0.898 60 L HN 0.218 nan 8.230 nan 0.000 0.433 61 W N 0.170 121.419 121.300 -0.085 0.000 2.335 61 W HA -0.211 4.460 4.660 0.019 0.000 0.311 61 W C 2.424 178.890 176.519 -0.089 0.000 1.213 61 W CA 0.240 57.537 57.345 -0.079 0.000 1.274 61 W CB -0.456 28.961 29.460 -0.071 0.000 1.148 61 W HN 0.033 nan 8.180 nan 0.000 0.498 62 L N 0.619 121.917 121.223 0.125 0.000 2.043 62 L HA -0.299 4.050 4.340 0.016 0.000 0.212 62 L C 2.509 179.362 176.870 -0.028 0.000 1.075 62 L CA 1.717 56.565 54.840 0.013 0.000 0.752 62 L CB -0.972 41.077 42.059 -0.017 0.000 0.891 62 L HN 0.011 nan 8.230 nan 0.000 0.432 63 K N 0.293 120.661 120.400 -0.054 0.000 2.032 63 K HA -0.248 4.082 4.320 0.016 0.000 0.209 63 K C 2.178 178.738 176.600 -0.067 0.000 1.048 63 K CA 1.616 57.841 56.287 -0.103 0.000 0.927 63 K CB -0.188 32.230 32.500 -0.136 0.000 0.712 63 K HN 0.095 nan 8.250 nan 0.000 0.441 64 L N 1.292 122.508 121.223 -0.011 0.000 2.083 64 L HA -0.122 4.228 4.340 0.016 0.000 0.209 64 L C 2.075 179.006 176.870 0.102 0.000 1.083 64 L CA 1.332 56.199 54.840 0.045 0.000 0.752 64 L CB -0.573 41.563 42.059 0.128 0.000 0.899 64 L HN 0.283 nan 8.230 nan 0.000 0.433 65 L N -0.289 120.981 121.223 0.080 0.000 2.083 65 L HA -0.053 4.297 4.340 0.016 0.000 0.209 65 L C 2.488 179.370 176.870 0.020 0.000 1.083 65 L CA 1.945 56.815 54.840 0.050 0.000 0.752 65 L CB -1.000 41.075 42.059 0.027 0.000 0.899 65 L HN 0.287 nan 8.230 nan 0.000 0.433 66 A N -1.270 121.533 122.820 -0.029 0.000 1.877 66 A HA -0.315 4.015 4.320 0.016 0.000 0.216 66 A C 2.280 179.836 177.584 -0.047 0.000 1.186 66 A CA 1.809 53.785 52.037 -0.101 0.000 0.620 66 A CB -1.113 17.664 19.000 -0.371 0.000 0.822 66 A HN 0.700 nan 8.150 nan 0.000 0.443 67 H N -0.261 118.733 119.070 -0.127 0.000 2.353 67 H HA -0.130 4.436 4.556 0.016 0.000 0.298 67 H C 1.949 177.246 175.328 -0.051 0.000 1.103 67 H CA 2.102 58.097 56.048 -0.087 0.000 1.293 67 H CB 0.138 29.855 29.762 -0.075 0.000 1.372 67 H HN 0.423 nan 8.280 nan 0.000 0.501 68 E N 0.232 120.451 120.200 0.032 0.000 2.076 68 E HA -0.081 4.279 4.350 0.016 0.000 0.190 68 E C 2.631 179.195 176.600 -0.059 0.000 0.979 68 E CA 0.667 57.048 56.400 -0.031 0.000 0.807 68 E CB -0.249 29.478 29.700 0.044 0.000 0.761 68 E HN 0.517 nan 8.360 nan 0.000 0.454 69 L N 0.649 121.854 121.223 -0.030 0.000 2.083 69 L HA -0.168 4.182 4.340 0.016 0.000 0.209 69 L C 2.653 179.494 176.870 -0.049 0.000 1.083 69 L CA 1.144 55.965 54.840 -0.031 0.000 0.752 69 L CB -0.351 41.707 42.059 -0.003 0.000 0.899 69 L HN 0.057 nan 8.230 nan 0.000 0.433 70 R N -0.117 120.349 120.500 -0.057 0.000 2.091 70 R HA -0.173 4.176 4.340 0.016 0.000 0.238 70 R C 2.372 178.585 176.300 -0.146 0.000 1.136 70 R CA 1.462 57.516 56.100 -0.078 0.000 0.959 70 R CB -0.491 29.764 30.300 -0.076 0.000 0.856 70 R HN 0.371 nan 8.270 nan 0.000 0.437 71 A N 1.051 123.751 122.820 -0.199 0.000 1.968 71 A HA -0.002 4.328 4.320 0.016 0.000 0.217 71 A C 2.343 179.820 177.584 -0.178 0.000 1.169 71 A CA 1.330 53.208 52.037 -0.264 0.000 0.638 71 A CB -0.417 18.417 19.000 -0.277 0.000 0.812 71 A HN 0.379 nan 8.150 nan 0.000 0.446 72 A N 0.181 122.959 122.820 -0.070 0.000 1.902 72 A HA -0.100 4.230 4.320 0.016 0.000 0.217 72 A C 2.077 179.624 177.584 -0.061 0.000 1.181 72 A CA 1.522 53.545 52.037 -0.023 0.000 0.623 72 A CB -0.605 18.366 19.000 -0.049 0.000 0.818 72 A HN 0.480 nan 8.150 nan 0.000 0.443 73 I N -0.508 120.011 120.570 -0.085 0.000 2.099 73 I HA -0.268 3.912 4.170 0.016 0.000 0.239 73 I C 2.417 178.472 176.117 -0.104 0.000 1.066 73 I CA 1.527 62.776 61.300 -0.085 0.000 1.324 73 I CB -0.432 37.519 38.000 -0.083 0.000 1.037 73 I HN 0.173 nan 8.210 nan 0.000 0.401 74 V N 0.514 120.331 119.914 -0.163 0.000 2.252 74 V HA -0.365 3.764 4.120 0.016 0.000 0.249 74 V C 2.518 178.493 176.094 -0.199 0.000 1.056 74 V CA 2.111 64.288 62.300 -0.205 0.000 1.022 74 V CB -1.055 30.597 31.823 -0.285 0.000 0.641 74 V HN 0.441 nan 8.190 nan 0.000 0.445 75 H N -0.773 118.218 119.070 -0.131 0.000 2.387 75 H HA -0.108 4.458 4.556 0.017 0.000 0.299 75 H C 2.367 177.610 175.328 -0.142 0.000 1.099 75 H CA 1.654 57.606 56.048 -0.159 0.000 1.315 75 H CB -0.335 29.295 29.762 -0.221 0.000 1.380 75 H HN 0.321 nan 8.280 nan 0.000 0.513 76 L N 0.594 121.809 121.223 -0.014 0.000 2.017 76 L HA -0.221 4.129 4.340 0.016 0.000 0.208 76 L C 2.493 179.380 176.870 0.029 0.000 1.073 76 L CA 1.211 56.019 54.840 -0.053 0.000 0.745 76 L CB -0.296 41.730 42.059 -0.054 0.000 0.894 76 L HN 0.283 nan 8.230 nan 0.000 0.432 77 Q N -0.660 119.146 119.800 0.011 0.000 2.234 77 Q HA -0.234 4.116 4.340 0.016 0.000 0.206 77 Q C 1.931 177.969 176.000 0.062 0.000 0.980 77 Q CA 1.423 57.244 55.803 0.030 0.000 0.869 77 Q CB 0.015 28.741 28.738 -0.020 0.000 0.912 77 Q HN 0.357 nan 8.270 nan 0.000 0.436 78 R N -0.180 120.351 120.500 0.051 0.000 2.334 78 R HA -0.009 4.340 4.340 0.016 0.000 0.216 78 R C -0.521 175.852 176.300 0.122 0.000 0.905 78 R CA 0.289 56.430 56.100 0.069 0.000 1.064 78 R CB 0.724 31.046 30.300 0.035 0.000 1.046 78 R HN 0.112 nan 8.270 nan 0.000 0.508 79 D N 0.063 120.559 120.400 0.161 0.000 3.091 79 D HA -0.155 4.495 4.640 0.016 0.000 0.216 79 D C -0.928 175.405 176.300 0.054 0.000 1.129 79 D CA 0.950 55.099 54.000 0.248 0.000 0.913 79 D CB -1.260 39.817 40.800 0.462 0.000 1.101 79 D HN 0.391 nan 8.370 nan 0.000 0.426 80 E N 0.410 120.585 120.200 -0.041 0.000 2.069 80 E HA 0.265 4.624 4.350 0.016 0.000 0.254 80 E C 1.366 177.790 176.600 -0.294 0.000 1.088 80 E CA -0.346 55.959 56.400 -0.158 0.000 1.017 80 E CB 0.906 30.522 29.700 -0.140 0.000 1.226 80 E HN -0.016 nan 8.360 nan 0.000 0.458 81 V N 2.967 122.731 119.914 -0.249 0.000 2.307 81 V HA -0.219 3.910 4.120 0.016 0.000 0.245 81 V C 2.094 178.083 176.094 -0.175 0.000 1.045 81 V CA 1.652 63.797 62.300 -0.259 0.000 1.024 81 V CB -0.580 31.092 31.823 -0.252 0.000 0.651 81 V HN 0.819 nan 8.190 nan 0.000 0.449 82 W N 1.035 122.274 121.300 -0.102 0.000 2.338 82 W HA -0.277 4.392 4.660 0.015 0.000 0.304 82 W C 1.868 178.301 176.519 -0.143 0.000 1.212 82 W CA 1.542 58.843 57.345 -0.074 0.000 1.264 82 W CB -1.080 28.372 29.460 -0.013 0.000 1.142 82 W HN 0.276 nan 8.180 nan 0.000 0.512 83 Q N 0.624 119.810 119.800 -1.024 0.000 2.123 83 Q HA -0.122 4.227 4.340 0.016 0.000 0.199 83 Q C 2.639 178.179 176.000 -0.767 0.000 0.966 83 Q CA 2.335 57.416 55.803 -1.204 0.000 0.845 83 Q CB -0.891 26.795 28.738 -1.752 0.000 0.907 83 Q HN 0.362 nan 8.270 nan 0.000 0.439 84 C N 1.092 120.057 119.300 -0.557 0.000 2.413 84 C HA -0.152 4.318 4.460 0.016 0.000 0.277 84 C C 2.466 177.343 174.990 -0.187 0.000 1.228 84 C CA 1.009 59.871 59.018 -0.261 0.000 1.731 84 C CB -0.613 27.001 27.740 -0.211 0.000 2.042 84 C HN 0.461 nan 8.230 nan 0.000 0.468 85 R N 0.536 120.939 120.500 -0.161 0.000 2.096 85 R HA -0.138 4.212 4.340 0.016 0.000 0.235 85 R C 2.427 178.697 176.300 -0.051 0.000 1.127 85 R CA 1.565 57.610 56.100 -0.090 0.000 0.968 85 R CB -0.510 29.766 30.300 -0.039 0.000 0.861 85 R HN 0.625 nan 8.270 nan 0.000 0.440 86 K N 1.064 121.441 120.400 -0.039 0.000 2.063 86 K HA -0.131 4.199 4.320 0.016 0.000 0.208 86 K C 1.894 178.479 176.600 -0.025 0.000 1.048 86 K CA 1.364 57.652 56.287 0.002 0.000 0.928 86 K CB 0.075 32.612 32.500 0.063 0.000 0.713 86 K HN 0.006 nan 8.250 nan 0.000 0.442 87 V N 1.551 121.426 119.914 -0.066 0.000 2.548 87 V HA -0.187 3.943 4.120 0.016 0.000 0.249 87 V C 2.166 178.242 176.094 -0.030 0.000 1.055 87 V CA 1.278 63.561 62.300 -0.029 0.000 1.065 87 V CB -0.259 31.563 31.823 -0.002 0.000 0.681 87 V HN 0.327 nan 8.190 nan 0.000 0.462 88 L N 0.077 121.267 121.223 -0.054 0.000 2.201 88 L HA -0.104 4.246 4.340 0.016 0.000 0.212 88 L C 2.681 179.528 176.870 -0.038 0.000 1.105 88 L CA 1.207 56.013 54.840 -0.057 0.000 0.775 88 L CB -0.751 41.251 42.059 -0.095 0.000 0.913 88 L HN 0.367 nan 8.230 nan 0.000 0.440 89 A N 0.319 123.122 122.820 -0.028 0.000 1.902 89 A HA -0.234 4.096 4.320 0.016 0.000 0.217 89 A C 2.475 180.054 177.584 -0.008 0.000 1.181 89 A CA 1.678 53.706 52.037 -0.014 0.000 0.623 89 A CB -0.496 18.502 19.000 -0.003 0.000 0.818 89 A HN 0.352 nan 8.150 nan 0.000 0.443 90 R N -0.339 120.162 120.500 0.002 0.000 2.090 90 R HA -0.063 4.286 4.340 0.016 0.000 0.228 90 R C 2.234 178.533 176.300 -0.003 0.000 1.110 90 R CA 1.523 57.629 56.100 0.010 0.000 0.973 90 R CB -0.275 30.047 30.300 0.037 0.000 0.869 90 R HN 0.469 nan 8.270 nan 0.000 0.440 91 S N 1.091 116.790 115.700 -0.001 0.000 2.359 91 S HA -0.148 4.332 4.470 0.016 0.000 0.224 91 S C 1.658 176.248 174.600 -0.017 0.000 1.035 91 S CA 1.571 59.769 58.200 -0.004 0.000 1.018 91 S CB -0.138 63.059 63.200 -0.006 0.000 0.876 91 S HN 0.395 nan 8.310 nan 0.000 0.448 92 K N 0.748 121.138 120.400 -0.016 0.000 2.103 92 K HA -0.119 4.210 4.320 0.016 0.000 0.207 92 K C 2.388 178.963 176.600 -0.041 0.000 1.048 92 K CA 1.114 57.393 56.287 -0.013 0.000 0.930 92 K CB -0.156 32.340 32.500 -0.008 0.000 0.716 92 K HN 0.347 nan 8.250 nan 0.000 0.444 93 Q N 0.346 120.109 119.800 -0.062 0.000 2.083 93 Q HA -0.069 4.281 4.340 0.016 0.000 0.198 93 Q C 2.389 178.260 176.000 -0.216 0.000 0.969 93 Q CA 0.950 56.689 55.803 -0.108 0.000 0.838 93 Q CB -0.293 28.395 28.738 -0.084 0.000 0.900 93 Q HN 0.139 nan 8.270 nan 0.000 0.436 94 V N 1.731 121.518 119.914 -0.212 0.000 2.255 94 V HA -0.274 3.856 4.120 0.016 0.000 0.247 94 V C 2.517 178.433 176.094 -0.296 0.000 1.051 94 V CA 1.605 63.701 62.300 -0.340 0.000 1.018 94 V CB -0.794 30.965 31.823 -0.107 0.000 0.641 94 V HN 0.249 nan 8.190 nan 0.000 0.445 95 L N -0.488 120.653 121.223 -0.137 0.000 2.129 95 L HA -0.256 4.094 4.340 0.016 0.000 0.212 95 L C 2.702 179.536 176.870 -0.061 0.000 1.087 95 L CA 1.932 56.723 54.840 -0.081 0.000 0.757 95 L CB -0.605 41.457 42.059 0.006 0.000 0.896 95 L HN 0.252 nan 8.230 nan 0.000 0.434 96 R N -0.667 119.778 120.500 -0.093 0.000 2.092 96 R HA -0.159 4.191 4.340 0.016 0.000 0.231 96 R C 2.428 178.649 176.300 -0.131 0.000 1.119 96 R CA 1.029 57.088 56.100 -0.069 0.000 0.970 96 R CB 0.061 30.328 30.300 -0.056 0.000 0.864 96 R HN 0.309 nan 8.270 nan 0.000 0.440 97 Q N 0.555 120.164 119.800 -0.317 0.000 2.084 97 Q HA -0.135 4.215 4.340 0.016 0.000 0.202 97 Q C 2.207 178.037 176.000 -0.283 0.000 0.978 97 Q CA 1.257 56.813 55.803 -0.411 0.000 0.844 97 Q CB -0.349 27.814 28.738 -0.959 0.000 0.898 97 Q HN 0.377 nan 8.270 nan 0.000 0.426 98 L N 0.224 121.290 121.223 -0.263 0.000 2.012 98 L HA -0.223 4.127 4.340 0.016 0.000 0.210 98 L C 2.345 179.321 176.870 0.178 0.000 1.073 98 L CA 1.707 56.534 54.840 -0.022 0.000 0.748 98 L CB -0.880 41.185 42.059 0.009 0.000 0.891 98 L HN 0.227 nan 8.230 nan 0.000 0.431 99 T N -1.070 113.633 114.554 0.248 0.000 2.684 99 T HA -0.169 4.191 4.350 0.016 0.000 0.267 99 T C 1.748 176.591 174.700 0.237 0.000 1.036 99 T CA 1.280 63.579 62.100 0.331 0.000 1.148 99 T CB -0.203 68.826 68.868 0.268 0.000 0.863 99 T HN 0.324 nan 8.240 nan 0.000 0.436 100 E N 1.945 122.198 120.200 0.088 0.000 2.077 100 E HA -0.183 4.176 4.350 0.016 0.000 0.193 100 E C 2.433 179.053 176.600 0.032 0.000 0.989 100 E CA 1.212 57.647 56.400 0.057 0.000 0.800 100 E CB -0.478 29.226 29.700 0.006 0.000 0.746 100 E HN 0.789 nan 8.360 nan 0.000 0.452 101 Q N -0.288 119.474 119.800 -0.063 0.000 2.364 101 Q HA -0.137 4.213 4.340 0.016 0.000 0.207 101 Q C 1.755 177.668 176.000 -0.146 0.000 0.970 101 Q CA 0.815 56.552 55.803 -0.111 0.000 0.888 101 Q CB -0.765 27.889 28.738 -0.141 0.000 0.951 101 Q HN 0.318 nan 8.270 nan 0.000 0.469 102 W N 1.931 123.230 121.300 -0.002 0.000 2.321 102 W HA -0.202 4.467 4.660 0.015 0.000 0.285 102 W C 2.272 178.770 176.519 -0.035 0.000 1.213 102 W CA 1.204 58.521 57.345 -0.046 0.000 1.205 102 W CB -0.153 29.244 29.460 -0.103 0.000 1.134 102 W HN 0.154 nan 8.180 nan 0.000 0.549 103 S N -0.020 115.777 115.700 0.162 0.000 2.447 103 S HA -0.138 4.342 4.470 0.016 0.000 0.233 103 S C 1.754 176.398 174.600 0.075 0.000 1.006 103 S CA 1.232 59.493 58.200 0.102 0.000 0.957 103 S CB -0.576 62.670 63.200 0.076 0.000 0.773 103 S HN 0.126 nan 8.310 nan 0.000 0.507 104 V N 1.442 121.391 119.914 0.057 0.000 2.283 104 V HA -0.032 4.097 4.120 0.016 0.000 0.243 104 V C 2.117 178.250 176.094 0.065 0.000 1.039 104 V CA 1.163 63.492 62.300 0.048 0.000 1.016 104 V CB -0.651 31.185 31.823 0.021 0.000 0.650 104 V HN 0.372 nan 8.190 nan 0.000 0.449 105 L N 0.298 121.565 121.223 0.072 0.000 2.456 105 L HA -0.060 4.290 4.340 0.016 0.000 0.224 105 L C 2.147 179.077 176.870 0.101 0.000 1.148 105 L CA 1.585 56.486 54.840 0.101 0.000 0.825 105 L CB -0.762 41.376 42.059 0.132 0.000 0.937 105 L HN 0.375 nan 8.230 nan 0.000 0.450 106 E N -1.328 118.929 120.200 0.095 0.000 2.511 106 E HA -0.089 4.271 4.350 0.016 0.000 0.196 106 E C 1.411 178.039 176.600 0.047 0.000 1.066 106 E CA 0.981 57.415 56.400 0.056 0.000 0.871 106 E CB -0.007 29.723 29.700 0.049 0.000 0.863 106 E HN 0.642 nan 8.360 nan 0.000 0.520 107 T N -0.950 113.642 114.554 0.062 0.000 3.129 107 T HA 0.083 4.443 4.350 0.016 0.000 0.251 107 T C 0.497 175.247 174.700 0.083 0.000 1.117 107 T CA -0.254 61.886 62.100 0.067 0.000 1.034 107 T CB -0.061 68.851 68.868 0.075 0.000 0.968 107 T HN -0.092 nan 8.240 nan 0.000 0.526 108 L N 3.871 125.143 121.223 0.082 0.000 2.257 108 L HA 0.491 4.841 4.340 0.016 0.000 0.290 108 L C 0.366 177.274 176.870 0.063 0.000 1.044 108 L CA -0.187 54.711 54.840 0.098 0.000 0.810 108 L CB 0.929 43.052 42.059 0.106 0.000 1.193 108 L HN 0.348 nan 8.230 nan 0.000 0.425 109 T N 2.704 117.308 114.554 0.085 0.000 2.874 109 T HA 0.482 4.842 4.350 0.016 0.000 0.281 109 T C -1.819 172.926 174.700 0.075 0.000 0.994 109 T CA -1.564 60.573 62.100 0.062 0.000 1.015 109 T CB 1.171 70.075 68.868 0.059 0.000 1.028 109 T HN 0.545 nan 8.240 nan 0.000 0.523 110 P HA -0.032 nan 4.420 nan 0.000 0.223 110 P C 1.457 178.791 177.300 0.056 0.000 1.151 110 P CA 0.779 63.917 63.100 0.064 0.000 0.787 110 P CB -0.099 31.617 31.700 0.027 0.000 0.788 111 S N -0.610 115.124 115.700 0.056 0.000 2.458 111 S HA -0.003 4.476 4.470 0.016 0.000 0.223 111 S C 1.907 176.566 174.600 0.098 0.000 1.019 111 S CA 0.249 58.481 58.200 0.053 0.000 0.937 111 S CB -0.824 62.405 63.200 0.047 0.000 0.788 111 S HN 0.140 nan 8.310 nan 0.000 0.511 112 E N 0.740 121.028 120.200 0.146 0.000 2.038 112 E HA -0.181 4.179 4.350 0.016 0.000 0.195 112 E C 1.772 178.454 176.600 0.137 0.000 1.000 112 E CA 1.574 58.124 56.400 0.249 0.000 0.803 112 E CB -0.353 29.506 29.700 0.265 0.000 0.750 112 E HN 0.737 nan 8.360 nan 0.000 0.448 113 Y N 0.294 120.502 120.300 -0.153 0.000 2.293 113 Y HA -0.193 4.367 4.550 0.017 0.000 0.291 113 Y C 2.133 177.679 175.900 -0.590 0.000 1.137 113 Y CA 0.618 58.417 58.100 -0.501 0.000 1.202 113 Y CB 0.215 38.452 38.460 -0.373 0.000 0.990 113 Y HN 0.034 nan 8.280 nan 0.000 0.537 114 M N -0.392 118.999 119.600 -0.350 0.000 2.460 114 M HA -0.072 4.418 4.480 0.016 0.000 0.263 114 M C 2.285 178.441 176.300 -0.241 0.000 1.071 114 M CA 1.122 56.219 55.300 -0.338 0.000 1.096 114 M CB -1.659 30.850 32.600 -0.152 0.000 1.408 114 M HN 0.422 nan 8.290 nan 0.000 0.463 115 G N -0.229 108.511 108.800 -0.100 0.000 2.470 115 G HA2 -0.172 3.798 3.960 0.016 0.000 0.220 115 G HA3 -0.172 3.798 3.960 0.016 0.000 0.220 115 G C 1.018 175.973 174.900 0.090 0.000 1.121 115 G CA 0.774 45.949 45.100 0.124 0.000 0.766 115 G HN 0.607 nan 8.290 nan 0.000 0.553 116 F N -3.014 116.730 119.950 -0.343 0.000 3.031 116 F HA 0.471 5.008 4.527 0.016 0.000 0.365 116 F C 1.511 177.063 175.800 -0.414 0.000 1.128 116 F CA -0.549 57.258 58.000 -0.322 0.000 1.068 116 F CB 0.074 38.868 39.000 -0.344 0.000 1.280 116 F HN -0.053 nan 8.300 nan 0.000 0.529 117 R N 1.910 121.754 120.500 -1.094 0.000 2.154 117 R HA -0.219 4.130 4.340 0.016 0.000 0.248 117 R C 1.499 177.535 176.300 -0.441 0.000 1.155 117 R CA 2.669 58.128 56.100 -1.069 0.000 0.979 117 R CB -0.448 29.086 30.300 -1.275 0.000 0.869 117 R HN 0.585 nan 8.270 nan 0.000 0.452 118 D N -0.140 120.086 120.400 -0.291 0.000 2.234 118 D HA -0.136 4.514 4.640 0.016 0.000 0.205 118 D C 1.869 178.125 176.300 -0.073 0.000 0.962 118 D CA 1.050 54.959 54.000 -0.152 0.000 0.855 118 D CB -0.749 39.977 40.800 -0.123 0.000 0.951 118 D HN 0.247 nan 8.370 nan 0.000 0.500 119 V N -0.628 119.264 119.914 -0.036 0.000 2.794 119 V HA -0.181 3.949 4.120 0.016 0.000 0.260 119 V C 1.881 177.995 176.094 0.033 0.000 1.103 119 V CA 1.353 63.664 62.300 0.019 0.000 1.125 119 V CB -0.893 30.968 31.823 0.064 0.000 0.702 119 V HN 0.244 nan 8.190 nan 0.000 0.494 120 L N 0.436 121.672 121.223 0.021 0.000 2.554 120 L HA 0.521 4.871 4.340 0.016 0.000 0.225 120 L C 1.845 178.743 176.870 0.047 0.000 1.104 120 L CA 0.516 55.399 54.840 0.072 0.000 0.866 120 L CB -0.651 41.473 42.059 0.109 0.000 1.047 120 L HN 0.643 nan 8.230 nan 0.000 0.468 121 G N 1.637 110.442 108.800 0.009 0.000 2.574 121 G HA2 -0.310 3.660 3.960 0.016 0.000 0.286 121 G HA3 -0.310 3.660 3.960 0.016 0.000 0.286 121 G C -1.652 173.249 174.900 0.002 0.000 1.212 121 G CA 0.191 45.290 45.100 -0.002 0.000 0.979 121 G HN 0.233 nan 8.290 nan 0.000 0.557 122 P HA 0.207 nan 4.420 nan 0.000 0.257 122 P C 0.746 178.063 177.300 0.028 0.000 1.281 122 P CA 0.966 64.067 63.100 0.003 0.000 0.826 122 P CB -0.198 31.491 31.700 -0.018 0.000 1.237 123 S N -0.592 115.136 115.700 0.047 0.000 2.564 123 S HA 0.433 4.913 4.470 0.016 0.000 0.278 123 S C 0.162 174.844 174.600 0.136 0.000 1.333 123 S CA -0.265 57.980 58.200 0.076 0.000 1.048 123 S CB 0.690 63.938 63.200 0.081 0.000 0.900 123 S HN 0.111 nan 8.310 nan 0.000 0.505 124 S N 0.907 116.698 115.700 0.152 0.000 2.547 124 S HA 0.605 5.085 4.470 0.016 0.000 0.270 124 S C 0.965 175.683 174.600 0.196 0.000 1.150 124 S CA -0.240 58.080 58.200 0.199 0.000 0.850 124 S CB 0.951 64.290 63.200 0.232 0.000 1.118 124 S HN 1.063 nan 8.310 nan 0.000 0.461 125 G N 1.547 110.459 108.800 0.186 0.000 2.498 125 G HA2 -0.103 3.867 3.960 0.016 0.000 0.219 125 G HA3 -0.103 3.867 3.960 0.016 0.000 0.219 125 G C 1.057 176.051 174.900 0.156 0.000 1.119 125 G CA 0.703 45.880 45.100 0.129 0.000 0.766 125 G HN 0.693 nan 8.290 nan 0.000 0.552 126 F N 1.950 121.965 119.950 0.108 0.000 2.192 126 F HA -0.158 4.379 4.527 0.016 0.000 0.301 126 F C 2.503 178.387 175.800 0.140 0.000 1.079 126 F CA 1.860 59.949 58.000 0.147 0.000 1.303 126 F CB 0.158 39.254 39.000 0.161 0.000 1.024 126 F HN 0.382 nan 8.300 nan 0.000 0.494 127 Q N 0.592 120.400 119.800 0.014 0.000 2.217 127 Q HA 0.095 4.445 4.340 0.016 0.000 0.226 127 Q C 0.206 176.396 176.000 0.316 0.000 0.875 127 Q CA 0.161 55.948 55.803 -0.027 0.000 0.974 127 Q CB -0.477 28.211 28.738 -0.085 0.000 1.079 127 Q HN 0.295 nan 8.270 nan 0.000 0.463 128 S N 1.380 117.230 115.700 0.250 0.000 2.414 128 S HA 0.087 4.566 4.470 0.016 0.000 0.290 128 S C 0.942 175.701 174.600 0.264 0.000 1.160 128 S CA -0.599 57.746 58.200 0.242 0.000 1.069 128 S CB 0.253 63.557 63.200 0.173 0.000 1.012 128 S HN 0.506 nan 8.310 nan 0.000 0.510 129 L N 5.878 127.197 121.223 0.158 0.000 2.042 129 L HA -0.107 4.243 4.340 0.016 0.000 0.210 129 L C 2.501 179.301 176.870 -0.116 0.000 1.076 129 L CA 1.912 56.623 54.840 -0.215 0.000 0.749 129 L CB -0.889 41.004 42.059 -0.278 0.000 0.893 129 L HN 0.772 nan 8.230 nan 0.000 0.432 130 Q N -1.819 117.963 119.800 -0.029 0.000 2.046 130 Q HA -0.267 4.083 4.340 0.016 0.000 0.200 130 Q C 2.218 178.224 176.000 0.010 0.000 0.975 130 Q CA 1.891 57.675 55.803 -0.033 0.000 0.836 130 Q CB -0.815 27.890 28.738 -0.055 0.000 0.896 130 Q HN 0.576 nan 8.270 nan 0.000 0.428 131 Y N 2.054 122.321 120.300 -0.055 0.000 2.069 131 Y HA -0.333 4.227 4.550 0.016 0.000 0.278 131 Y C 2.647 178.535 175.900 -0.021 0.000 1.175 131 Y CA 2.352 60.417 58.100 -0.058 0.000 1.134 131 Y CB -0.141 38.283 38.460 -0.059 0.000 0.965 131 Y HN -0.040 nan 8.280 nan 0.000 0.498 132 R N -0.644 119.836 120.500 -0.032 0.000 2.092 132 R HA -0.172 4.178 4.340 0.016 0.000 0.231 132 R C 2.231 178.252 176.300 -0.465 0.000 1.119 132 R CA 1.694 57.632 56.100 -0.270 0.000 0.970 132 R CB -1.329 28.801 30.300 -0.283 0.000 0.864 132 R HN 0.615 nan 8.270 nan 0.000 0.440 133 Y N 0.295 120.345 120.300 -0.416 0.000 2.081 133 Y HA -0.305 4.254 4.550 0.016 0.000 0.280 133 Y C 1.767 177.548 175.900 -0.197 0.000 1.163 133 Y CA 1.989 59.911 58.100 -0.297 0.000 1.135 133 Y CB -0.050 38.283 38.460 -0.212 0.000 0.970 133 Y HN 0.007 nan 8.280 nan 0.000 0.498 134 I N 0.336 120.950 120.570 0.074 0.000 2.163 134 I HA -0.292 3.888 4.170 0.016 0.000 0.243 134 I C 2.291 178.337 176.117 -0.118 0.000 1.085 134 I CA 1.596 62.893 61.300 -0.005 0.000 1.347 134 I CB -1.297 36.680 38.000 -0.038 0.000 1.044 134 I HN 0.383 nan 8.210 nan 0.000 0.408 135 E N 0.548 120.627 120.200 -0.203 0.000 2.114 135 E HA -0.235 4.125 4.350 0.016 0.000 0.199 135 E C 2.197 178.906 176.600 0.182 0.000 1.008 135 E CA 1.481 57.854 56.400 -0.046 0.000 0.810 135 E CB -0.260 29.430 29.700 -0.016 0.000 0.739 135 E HN 0.375 nan 8.360 nan 0.000 0.456 136 F N 0.576 120.469 119.950 -0.095 0.000 2.187 136 F HA -0.021 4.515 4.527 0.016 0.000 0.295 136 F C 2.437 178.172 175.800 -0.108 0.000 1.091 136 F CA 0.265 58.210 58.000 -0.090 0.000 1.308 136 F CB -1.006 37.891 39.000 -0.172 0.000 1.030 136 F HN -0.023 nan 8.300 nan 0.000 0.487 137 L N -0.410 120.841 121.223 0.047 0.000 2.013 137 L HA -0.260 4.090 4.340 0.016 0.000 0.212 137 L C 2.147 178.999 176.870 -0.031 0.000 1.073 137 L CA 1.433 56.267 54.840 -0.010 0.000 0.753 137 L CB -0.686 41.391 42.059 0.031 0.000 0.890 137 L HN 0.134 nan 8.230 nan 0.000 0.432 138 L N -1.175 119.959 121.223 -0.148 0.000 2.599 138 L HA 0.058 4.408 4.340 0.016 0.000 0.230 138 L C 1.455 178.293 176.870 -0.052 0.000 1.141 138 L CA 0.675 55.328 54.840 -0.311 0.000 0.877 138 L CB -0.197 41.173 42.059 -1.147 0.000 1.009 138 L HN 0.542 nan 8.230 nan 0.000 0.447 139 G N -0.000 108.858 108.800 0.097 0.000 2.201 139 G HA2 -0.276 3.694 3.960 0.016 0.000 0.212 139 G HA3 -0.276 3.694 3.960 0.016 0.000 0.212 139 G C 0.281 175.307 174.900 0.210 0.000 0.994 139 G CA -0.050 45.169 45.100 0.199 0.000 0.644 139 G HN 0.338 nan 8.290 nan 0.000 0.508 140 N N 1.621 120.488 118.700 0.278 0.000 3.050 140 N HA 0.237 4.986 4.740 0.016 0.000 0.289 140 N C 0.119 175.734 175.510 0.175 0.000 1.209 140 N CA 0.072 53.236 53.050 0.189 0.000 1.154 140 N CB -0.050 38.517 38.487 0.135 0.000 1.444 140 N HN 0.246 nan 8.380 nan 0.000 0.529 141 K N 1.857 122.245 120.400 -0.021 0.000 2.285 141 K HA 0.134 4.463 4.320 0.016 0.000 0.286 141 K C -0.489 175.990 176.600 -0.201 0.000 1.072 141 K CA -0.360 55.682 56.287 -0.408 0.000 0.913 141 K CB 0.507 32.794 32.500 -0.356 0.000 1.067 141 K HN 0.323 nan 8.250 nan 0.000 0.479 142 N N 4.704 123.345 118.700 -0.099 0.000 2.623 142 N HA 0.220 4.970 4.740 0.016 0.000 0.256 142 N C -2.219 173.377 175.510 0.142 0.000 1.045 142 N CA -2.177 50.929 53.050 0.093 0.000 0.863 142 N CB 1.488 40.108 38.487 0.223 0.000 1.182 142 N HN 0.072 nan 8.380 nan 0.000 0.523 143 P HA -0.166 nan 4.420 nan 0.000 0.218 143 P C 0.796 178.203 177.300 0.179 0.000 1.146 143 P CA 1.336 64.496 63.100 0.100 0.000 0.820 143 P CB 0.365 32.093 31.700 0.048 0.000 0.778 144 Q N -1.831 118.079 119.800 0.184 0.000 2.297 144 Q HA -0.134 4.216 4.340 0.016 0.000 0.208 144 Q C 1.841 177.991 176.000 0.250 0.000 0.981 144 Q CA 0.999 56.922 55.803 0.199 0.000 0.876 144 Q CB -0.449 28.408 28.738 0.198 0.000 0.921 144 Q HN 0.281 nan 8.270 nan 0.000 0.446 145 M N -0.013 119.783 119.600 0.327 0.000 2.200 145 M HA -0.082 4.408 4.480 0.016 0.000 0.265 145 M C 2.086 178.593 176.300 0.344 0.000 1.066 145 M CA 1.188 56.689 55.300 0.335 0.000 1.127 145 M CB -0.772 32.088 32.600 0.432 0.000 1.379 145 M HN 0.257 nan 8.290 nan 0.000 0.420 146 L N 0.224 121.676 121.223 0.381 0.000 2.103 146 L HA -0.318 4.032 4.340 0.016 0.000 0.215 146 L C 2.460 179.496 176.870 0.276 0.000 1.080 146 L CA 1.539 56.593 54.840 0.356 0.000 0.764 146 L CB -0.922 41.290 42.059 0.254 0.000 0.890 146 L HN 0.413 nan 8.230 nan 0.000 0.435 147 Q N -0.655 119.255 119.800 0.183 0.000 2.181 147 Q HA -0.193 4.156 4.340 0.016 0.000 0.205 147 Q C 2.306 178.346 176.000 0.067 0.000 0.980 147 Q CA 1.723 57.599 55.803 0.123 0.000 0.862 147 Q CB -0.411 28.394 28.738 0.111 0.000 0.905 147 Q HN 0.615 nan 8.270 nan 0.000 0.429 148 V N -1.311 118.563 119.914 -0.066 0.000 3.217 148 V HA -0.073 4.057 4.120 0.016 0.000 0.264 148 V C 0.711 176.596 176.094 -0.347 0.000 1.135 148 V CA 1.095 63.229 62.300 -0.276 0.000 1.142 148 V CB -0.313 31.237 31.823 -0.455 0.000 0.754 148 V HN 0.252 nan 8.190 nan 0.000 0.484 149 F N 0.358 120.389 119.950 0.135 0.000 2.708 149 F HA 0.682 5.219 4.527 0.016 0.000 0.300 149 F C 1.994 177.750 175.800 -0.074 0.000 1.118 149 F CA 0.289 58.313 58.000 0.040 0.000 1.307 149 F CB -0.316 38.649 39.000 -0.058 0.000 0.986 149 F HN 0.180 nan 8.300 nan 0.000 0.522 150 A N -0.086 122.828 122.820 0.156 0.000 2.066 150 A HA -0.182 4.148 4.320 0.016 0.000 0.218 150 A C 1.952 179.578 177.584 0.069 0.000 1.157 150 A CA 1.148 53.245 52.037 0.101 0.000 0.670 150 A CB -1.174 17.891 19.000 0.109 0.000 0.804 150 A HN 0.633 nan 8.150 nan 0.000 0.453 151 Y N -0.010 120.338 120.300 0.081 0.000 2.465 151 Y HA 0.014 4.574 4.550 0.016 0.000 0.289 151 Y C 0.358 176.309 175.900 0.084 0.000 1.150 151 Y CA 0.923 59.066 58.100 0.071 0.000 1.293 151 Y CB -0.298 38.196 38.460 0.057 0.000 0.977 151 Y HN 0.286 nan 8.280 nan 0.000 0.556 152 D N 0.328 120.298 120.400 -0.716 0.000 2.405 152 D HA 0.285 4.935 4.640 0.016 0.000 0.264 152 D C -2.439 173.719 176.300 -0.236 0.000 1.240 152 D CA -2.602 51.065 54.000 -0.555 0.000 0.893 152 D CB 1.268 41.558 40.800 -0.851 0.000 1.198 152 D HN -0.040 nan 8.370 nan 0.000 0.514 153 P HA 0.013 nan 4.420 nan 0.000 0.221 153 P C 1.215 178.485 177.300 -0.050 0.000 1.150 153 P CA 0.709 63.777 63.100 -0.054 0.000 0.800 153 P CB 0.323 32.010 31.700 -0.022 0.000 0.787 154 A N 0.242 123.026 122.820 -0.060 0.000 1.877 154 A HA -0.076 4.254 4.320 0.016 0.000 0.216 154 A C 2.474 180.019 177.584 -0.064 0.000 1.186 154 A CA 2.138 54.145 52.037 -0.049 0.000 0.620 154 A CB -1.860 17.113 19.000 -0.045 0.000 0.822 154 A HN 0.279 nan 8.150 nan 0.000 0.443 155 G N -1.201 107.538 108.800 -0.101 0.000 2.394 155 G HA2 -0.213 3.757 3.960 0.016 0.000 0.214 155 G HA3 -0.213 3.757 3.960 0.016 0.000 0.214 155 G C 1.608 176.404 174.900 -0.175 0.000 1.176 155 G CA 1.000 46.012 45.100 -0.147 0.000 0.786 155 G HN 0.608 nan 8.290 nan 0.000 0.533 156 Q N 0.258 119.988 119.800 -0.117 0.000 2.029 156 Q HA -0.207 4.143 4.340 0.016 0.000 0.209 156 Q C 2.773 178.762 176.000 -0.017 0.000 0.999 156 Q CA 2.180 57.964 55.803 -0.032 0.000 0.857 156 Q CB -0.392 28.376 28.738 0.051 0.000 0.926 156 Q HN 0.395 nan 8.270 nan 0.000 0.415 157 A N 0.556 123.368 122.820 -0.013 0.000 1.933 157 A HA -0.185 4.145 4.320 0.016 0.000 0.218 157 A C 2.041 179.625 177.584 -0.001 0.000 1.175 157 A CA 1.495 53.534 52.037 0.003 0.000 0.628 157 A CB -0.469 18.532 19.000 0.002 0.000 0.814 157 A HN 0.395 nan 8.150 nan 0.000 0.444 158 R N -1.309 119.181 120.500 -0.017 0.000 2.081 158 R HA -0.086 4.264 4.340 0.016 0.000 0.235 158 R C 2.062 178.359 176.300 -0.005 0.000 1.131 158 R CA 1.384 57.488 56.100 0.007 0.000 0.960 158 R CB -0.488 29.822 30.300 0.016 0.000 0.856 158 R HN 0.468 nan 8.270 nan 0.000 0.436 159 L N 1.188 122.373 121.223 -0.064 0.000 2.083 159 L HA -0.173 4.177 4.340 0.016 0.000 0.209 159 L C 2.397 179.297 176.870 0.050 0.000 1.083 159 L CA 1.689 56.470 54.840 -0.099 0.000 0.752 159 L CB -0.330 41.584 42.059 -0.241 0.000 0.899 159 L HN 0.045 nan 8.230 nan 0.000 0.433 160 R N -0.677 119.859 120.500 0.060 0.000 2.115 160 R HA -0.176 4.174 4.340 0.016 0.000 0.230 160 R C 2.239 178.567 176.300 0.046 0.000 1.111 160 R CA 1.403 57.555 56.100 0.086 0.000 0.976 160 R CB -0.280 30.062 30.300 0.070 0.000 0.870 160 R HN 0.518 nan 8.270 nan 0.000 0.445 161 E N 0.113 120.324 120.200 0.019 0.000 2.085 161 E HA -0.178 4.181 4.350 0.016 0.000 0.194 161 E C 1.833 178.412 176.600 -0.035 0.000 0.994 161 E CA 1.365 57.766 56.400 0.002 0.000 0.801 161 E CB 0.024 29.729 29.700 0.008 0.000 0.743 161 E HN 0.251 nan 8.360 nan 0.000 0.453 162 V N 1.023 120.880 119.914 -0.095 0.000 2.407 162 V HA -0.215 3.915 4.120 0.016 0.000 0.248 162 V C 2.364 178.427 176.094 -0.052 0.000 1.055 162 V CA 1.493 63.681 62.300 -0.186 0.000 1.049 162 V CB -0.228 31.228 31.823 -0.612 0.000 0.662 162 V HN 0.309 nan 8.190 nan 0.000 0.455 163 L N 1.020 122.259 121.223 0.028 0.000 2.131 163 L HA -0.113 4.237 4.340 0.016 0.000 0.210 163 L C 2.202 179.042 176.870 -0.050 0.000 1.092 163 L CA 2.214 56.974 54.840 -0.133 0.000 0.759 163 L CB -0.599 41.374 42.059 -0.143 0.000 0.903 163 L HN 0.585 nan 8.230 nan 0.000 0.435 164 E N -0.565 119.642 120.200 0.012 0.000 2.444 164 E HA 0.343 4.703 4.350 0.016 0.000 0.191 164 E C 0.436 177.091 176.600 0.091 0.000 1.041 164 E CA 0.250 56.705 56.400 0.092 0.000 0.883 164 E CB 0.192 29.943 29.700 0.085 0.000 1.024 164 E HN 0.457 nan 8.360 nan 0.000 0.470 165 A N 2.466 125.259 122.820 -0.046 0.000 2.320 165 A HA 0.555 4.885 4.320 0.016 0.000 0.334 165 A C -2.603 174.706 177.584 -0.458 0.000 1.147 165 A CA -1.951 49.935 52.037 -0.251 0.000 0.820 165 A CB 0.643 19.531 19.000 -0.187 0.000 1.218 165 A HN -0.143 nan 8.150 nan 0.000 0.482 166 P HA 0.118 nan 4.420 nan 0.000 0.266 166 P C 0.219 177.317 177.300 -0.337 0.000 1.195 166 P CA 0.109 62.634 63.100 -0.958 0.000 0.768 166 P CB 0.590 31.506 31.700 -1.307 0.000 0.838 167 S N 2.613 118.252 115.700 -0.103 0.000 2.624 167 S HA 0.077 4.557 4.470 0.016 0.000 0.263 167 S C 1.276 175.883 174.600 0.012 0.000 1.287 167 S CA -0.561 57.645 58.200 0.010 0.000 0.990 167 S CB -0.061 63.225 63.200 0.144 0.000 0.950 167 S HN 0.351 nan 8.310 nan 0.000 0.561 168 L N 0.951 122.195 121.223 0.035 0.000 2.054 168 L HA -0.206 4.144 4.340 0.016 0.000 0.220 168 L C 2.124 179.064 176.870 0.117 0.000 1.081 168 L CA 2.141 57.004 54.840 0.038 0.000 0.780 168 L CB -1.240 40.831 42.059 0.021 0.000 0.893 168 L HN 0.893 nan 8.230 nan 0.000 0.438 169 Y N -0.276 120.062 120.300 0.063 0.000 2.224 169 Y HA -0.258 4.302 4.550 0.015 0.000 0.289 169 Y C 2.444 178.431 175.900 0.145 0.000 1.146 169 Y CA 1.630 59.784 58.100 0.089 0.000 1.182 169 Y CB 0.134 38.734 38.460 0.233 0.000 0.983 169 Y HN 0.377 nan 8.280 nan 0.000 0.524 170 E N -0.231 120.022 120.200 0.090 0.000 2.152 170 E HA -0.175 4.184 4.350 0.016 0.000 0.192 170 E C 1.993 178.589 176.600 -0.006 0.000 0.983 170 E CA 1.041 57.468 56.400 0.046 0.000 0.818 170 E CB 0.054 29.852 29.700 0.162 0.000 0.758 170 E HN 0.508 nan 8.360 nan 0.000 0.467 171 E N 0.199 120.390 120.200 -0.015 0.000 2.107 171 E HA -0.149 4.211 4.350 0.016 0.000 0.191 171 E C 1.860 178.534 176.600 0.124 0.000 0.982 171 E CA 0.453 56.858 56.400 0.009 0.000 0.809 171 E CB -0.222 29.458 29.700 -0.034 0.000 0.756 171 E HN 0.201 nan 8.360 nan 0.000 0.459 172 F N 2.255 122.188 119.950 -0.028 0.000 2.043 172 F HA -0.220 4.316 4.527 0.015 0.000 0.297 172 F C 2.199 178.034 175.800 0.059 0.000 1.121 172 F CA 1.350 59.362 58.000 0.019 0.000 1.199 172 F CB -0.681 38.303 39.000 -0.026 0.000 0.968 172 F HN -0.092 nan 8.300 nan 0.000 0.478 173 L N -0.346 120.751 121.223 -0.209 0.000 2.043 173 L HA -0.269 4.081 4.340 0.016 0.000 0.212 173 L C 2.660 179.438 176.870 -0.154 0.000 1.075 173 L CA 1.730 56.395 54.840 -0.293 0.000 0.752 173 L CB -0.680 41.234 42.059 -0.243 0.000 0.891 173 L HN 0.100 nan 8.230 nan 0.000 0.432 174 R N -1.323 119.156 120.500 -0.036 0.000 2.115 174 R HA -0.196 4.154 4.340 0.016 0.000 0.230 174 R C 2.249 178.574 176.300 0.042 0.000 1.111 174 R CA 1.362 57.471 56.100 0.014 0.000 0.976 174 R CB -0.370 29.958 30.300 0.047 0.000 0.870 174 R HN 0.314 nan 8.270 nan 0.000 0.445 175 Y N 1.124 121.413 120.300 -0.018 0.000 2.114 175 Y HA -0.191 4.368 4.550 0.015 0.000 0.284 175 Y C 1.670 177.630 175.900 0.100 0.000 1.143 175 Y CA 1.554 59.697 58.100 0.073 0.000 1.135 175 Y CB -0.367 38.132 38.460 0.066 0.000 0.980 175 Y HN -0.065 nan 8.280 nan 0.000 0.499 176 L N 0.319 121.366 121.223 -0.294 0.000 2.043 176 L HA -0.296 4.054 4.340 0.016 0.000 0.212 176 L C 2.836 179.645 176.870 -0.101 0.000 1.075 176 L CA 1.341 55.980 54.840 -0.336 0.000 0.752 176 L CB -1.220 40.524 42.059 -0.525 0.000 0.891 176 L HN 0.405 nan 8.230 nan 0.000 0.432 177 A N 0.118 122.867 122.820 -0.119 0.000 1.940 177 A HA -0.220 4.110 4.320 0.016 0.000 0.219 177 A C 2.375 179.876 177.584 -0.138 0.000 1.176 177 A CA 1.650 53.628 52.037 -0.098 0.000 0.631 177 A CB -0.496 18.458 19.000 -0.076 0.000 0.814 177 A HN 0.372 nan 8.150 nan 0.000 0.446 178 R N -2.158 118.237 120.500 -0.174 0.000 2.276 178 R HA 0.053 4.403 4.340 0.016 0.000 0.203 178 R C 0.137 176.013 176.300 -0.706 0.000 1.017 178 R CA 0.659 56.538 56.100 -0.367 0.000 1.010 178 R CB -0.124 29.964 30.300 -0.354 0.000 0.900 178 R HN 0.562 nan 8.270 nan 0.000 0.469 179 F N -0.458 119.327 119.950 -0.275 0.000 2.684 179 F HA 0.301 4.839 4.527 0.019 0.000 0.298 179 F C 1.224 176.848 175.800 -0.294 0.000 1.120 179 F CA 0.059 57.910 58.000 -0.248 0.000 1.332 179 F CB 1.092 39.907 39.000 -0.308 0.000 0.986 179 F HN 0.092 nan 8.300 nan 0.000 0.524 180 G N -0.161 108.508 108.800 -0.218 0.000 2.132 180 G HA2 -0.239 3.731 3.960 0.016 0.000 0.234 180 G HA3 -0.239 3.731 3.960 0.016 0.000 0.234 180 G C 0.039 174.685 174.900 -0.423 0.000 0.989 180 G CA -0.453 44.482 45.100 -0.275 0.000 0.676 180 G HN 0.393 nan 8.290 nan 0.000 0.522 181 H N 0.040 119.003 119.070 -0.177 0.000 2.525 181 H HA 0.522 5.088 4.556 0.016 0.000 0.339 181 H C 0.914 176.123 175.328 -0.197 0.000 1.109 181 H CA 0.312 56.220 56.048 -0.233 0.000 1.352 181 H CB 1.545 31.120 29.762 -0.310 0.000 1.461 181 H HN 0.402 nan 8.280 nan 0.000 0.533 182 A N 5.584 128.348 122.820 -0.093 0.000 3.048 182 A HA 0.117 4.447 4.320 0.016 0.000 0.264 182 A C 0.440 177.965 177.584 -0.098 0.000 1.796 182 A CA -0.343 51.638 52.037 -0.094 0.000 1.445 182 A CB -1.238 17.711 19.000 -0.084 0.000 1.074 182 A HN 0.380 nan 8.150 nan 0.000 0.621 183 I N 1.546 122.058 120.570 -0.097 0.000 2.441 183 I HA 0.209 4.389 4.170 0.016 0.000 0.287 183 I C -1.931 174.148 176.117 -0.064 0.000 1.049 183 I CA -2.396 58.845 61.300 -0.098 0.000 1.381 183 I CB 0.143 38.081 38.000 -0.103 0.000 1.409 183 I HN 0.246 nan 8.210 nan 0.000 0.523 184 P HA -0.002 nan 4.420 nan 0.000 0.264 184 P C 0.587 177.868 177.300 -0.031 0.000 1.179 184 P CA 0.016 63.096 63.100 -0.034 0.000 0.763 184 P CB 0.628 32.315 31.700 -0.022 0.000 0.806 185 Q N 1.512 121.293 119.800 -0.033 0.000 2.170 185 Q HA -0.180 4.170 4.340 0.016 0.000 0.203 185 Q C 1.131 177.113 176.000 -0.029 0.000 0.976 185 Q CA 1.202 56.987 55.803 -0.030 0.000 0.858 185 Q CB -0.244 28.474 28.738 -0.032 0.000 0.907 185 Q HN 0.536 nan 8.270 nan 0.000 0.433 192 W N 1.299 122.590 121.300 -0.015 0.000 2.737 192 W HA -0.034 4.636 4.660 0.016 0.000 0.262 192 W C 2.575 179.064 176.519 -0.050 0.000 1.282 192 W CA 0.865 58.201 57.345 -0.015 0.000 1.386 192 W CB -0.013 29.439 29.460 -0.012 0.000 1.099 192 W HN 0.452 nan 8.180 nan 0.000 0.621 193 T N -0.533 114.090 114.554 0.115 0.000 2.822 193 T HA -0.102 4.258 4.350 0.016 0.000 0.270 193 T C 1.119 175.791 174.700 -0.047 0.000 1.064 193 T CA 1.004 63.095 62.100 -0.014 0.000 1.131 193 T CB -0.574 68.282 68.868 -0.021 0.000 0.858 193 T HN 0.022 nan 8.240 nan 0.000 0.483 194 A N 1.346 124.159 122.820 -0.012 0.000 2.407 194 A HA 0.711 5.041 4.320 0.016 0.000 0.248 194 A C 0.814 178.414 177.584 0.025 0.000 1.082 194 A CA -0.255 51.776 52.037 -0.010 0.000 0.785 194 A CB -0.117 18.869 19.000 -0.023 0.000 1.020 194 A HN 0.926 nan 8.150 nan 0.000 0.489 195 A N 0.922 123.759 122.820 0.028 0.000 2.483 195 A HA 0.378 4.707 4.320 0.016 0.000 0.238 195 A C 0.380 178.043 177.584 0.131 0.000 1.070 195 A CA 0.210 52.297 52.037 0.085 0.000 0.770 195 A CB -0.467 18.573 19.000 0.066 0.000 1.008 195 A HN 1.235 nan 8.150 nan 0.000 0.497 196 H N 1.495 120.643 119.070 0.130 0.000 2.975 196 H HA 0.358 4.925 4.556 0.017 0.000 0.303 196 H C -0.479 174.929 175.328 0.134 0.000 1.023 196 H CA -0.139 56.009 56.048 0.166 0.000 1.473 196 H CB 0.249 30.186 29.762 0.291 0.000 1.498 196 H HN 0.306 nan 8.280 nan 0.000 0.549 197 V N 5.626 125.355 119.914 -0.308 0.000 2.455 197 V HA 0.265 4.394 4.120 0.016 0.000 0.273 197 V C 0.904 176.724 176.094 -0.456 0.000 1.045 197 V CA -0.256 61.901 62.300 -0.238 0.000 0.976 197 V CB 0.192 31.931 31.823 -0.140 0.000 0.993 197 V HN 1.136 nan 8.190 nan 0.000 0.475 198 A N 4.069 126.831 122.820 -0.097 0.000 2.632 198 A HA 0.072 4.401 4.320 0.016 0.000 0.231 198 A C 0.315 177.931 177.584 0.053 0.000 1.027 198 A CA 0.642 52.749 52.037 0.115 0.000 0.759 198 A CB -0.120 18.972 19.000 0.154 0.000 0.939 198 A HN 0.893 nan 8.150 nan 0.000 0.505 199 D N 0.918 121.408 120.400 0.151 0.000 2.386 199 D HA 0.272 4.922 4.640 0.016 0.000 0.247 199 D C -0.075 176.302 176.300 0.130 0.000 1.336 199 D CA -0.382 53.683 54.000 0.108 0.000 0.976 199 D CB 1.183 42.059 40.800 0.126 0.000 1.257 199 D HN 0.518 nan 8.370 nan 0.000 0.570 200 D N 0.976 121.429 120.400 0.089 0.000 2.378 200 D HA -0.098 4.552 4.640 0.016 0.000 0.222 200 D C 1.798 178.139 176.300 0.069 0.000 0.980 200 D CA 1.237 55.289 54.000 0.087 0.000 0.907 200 D CB 0.537 41.377 40.800 0.065 0.000 0.899 200 D HN 0.436 nan 8.370 nan 0.000 0.527 201 T N -2.709 111.876 114.554 0.053 0.000 3.100 201 T HA 0.060 4.419 4.350 0.016 0.000 0.253 201 T C 1.781 176.487 174.700 0.011 0.000 1.118 201 T CA 0.069 62.184 62.100 0.025 0.000 1.058 201 T CB -0.138 68.734 68.868 0.007 0.000 0.953 201 T HN 0.133 nan 8.240 nan 0.000 0.515 202 L N 0.087 121.339 121.223 0.048 0.000 2.270 202 L HA 0.245 4.595 4.340 0.016 0.000 0.210 202 L C 2.974 179.866 176.870 0.037 0.000 1.104 202 L CA 0.372 55.211 54.840 -0.002 0.000 0.804 202 L CB -0.474 41.656 42.059 0.118 0.000 0.937 202 L HN 0.244 nan 8.230 nan 0.000 0.450 203 R N 1.381 121.958 120.500 0.130 0.000 2.162 203 R HA -0.218 4.132 4.340 0.016 0.000 0.245 203 R C -0.594 175.759 176.300 0.088 0.000 1.129 203 R CA 2.582 58.768 56.100 0.144 0.000 0.940 203 R CB -1.404 28.964 30.300 0.114 0.000 0.875 203 R HN 0.211 nan 8.270 nan 0.000 0.437 204 P HA -0.071 nan 4.420 nan 0.000 0.226 204 P C 1.359 178.643 177.300 -0.027 0.000 1.153 204 P CA 0.928 64.039 63.100 0.017 0.000 0.777 204 P CB 0.046 31.748 31.700 0.004 0.000 0.794 205 V N -0.527 119.307 119.914 -0.133 0.000 2.270 205 V HA -0.211 3.919 4.120 0.016 0.000 0.245 205 V C 2.423 178.360 176.094 -0.262 0.000 1.043 205 V CA 1.826 63.956 62.300 -0.283 0.000 1.014 205 V CB -1.466 30.042 31.823 -0.525 0.000 0.645 205 V HN -0.079 nan 8.190 nan 0.000 0.447 206 F N 0.656 120.652 119.950 0.077 0.000 2.171 206 F HA -0.134 4.402 4.527 0.015 0.000 0.300 206 F C 2.439 178.370 175.800 0.219 0.000 1.090 206 F CA 1.422 59.525 58.000 0.172 0.000 1.293 206 F CB -0.823 38.292 39.000 0.193 0.000 1.013 206 F HN 0.220 nan 8.300 nan 0.000 0.486 207 E N -0.247 120.110 120.200 0.262 0.000 2.110 207 E HA -0.218 4.141 4.350 0.016 0.000 0.193 207 E C 2.370 179.086 176.600 0.193 0.000 0.988 207 E CA 0.933 57.453 56.400 0.200 0.000 0.804 207 E CB -0.137 29.635 29.700 0.121 0.000 0.745 207 E HN 0.288 nan 8.360 nan 0.000 0.458 208 R N 0.603 121.183 120.500 0.134 0.000 2.066 208 R HA -0.109 4.241 4.340 0.016 0.000 0.232 208 R C 2.303 178.713 176.300 0.184 0.000 1.131 208 R CA 1.036 57.209 56.100 0.122 0.000 0.955 208 R CB -0.164 30.153 30.300 0.029 0.000 0.851 208 R HN 0.114 nan 8.270 nan 0.000 0.432 209 I N -0.343 120.306 120.570 0.131 0.000 2.118 209 I HA -0.347 3.832 4.170 0.016 0.000 0.241 209 I C 1.755 177.970 176.117 0.162 0.000 1.070 209 I CA 1.669 63.078 61.300 0.182 0.000 1.327 209 I CB -0.346 37.734 38.000 0.134 0.000 1.034 209 I HN 0.247 nan 8.210 nan 0.000 0.405 210 Y N 0.484 120.864 120.300 0.132 0.000 2.457 210 Y HA -0.098 4.459 4.550 0.012 0.000 0.292 210 Y C 2.274 178.153 175.900 -0.036 0.000 1.125 210 Y CA 0.833 58.948 58.100 0.025 0.000 1.254 210 Y CB -0.063 38.461 38.460 0.107 0.000 1.012 210 Y HN 0.197 nan 8.280 nan 0.000 0.555 211 E N -0.592 119.715 120.200 0.179 0.000 2.481 211 E HA -0.060 4.300 4.350 0.016 0.000 0.195 211 E C 0.185 176.828 176.600 0.071 0.000 1.047 211 E CA 0.234 56.699 56.400 0.109 0.000 0.867 211 E CB 0.182 29.952 29.700 0.117 0.000 0.858 211 E HN 0.100 nan 8.360 nan 0.000 0.513 212 N N 0.290 119.043 118.700 0.088 0.000 2.726 212 N HA -0.003 4.747 4.740 0.016 0.000 0.253 212 N C 0.425 175.928 175.510 -0.012 0.000 1.530 212 N CA 0.061 53.133 53.050 0.036 0.000 0.772 212 N CB 0.621 39.136 38.487 0.047 0.000 1.220 212 N HN -0.015 nan 8.380 nan 0.000 0.508 213 T N -2.014 112.458 114.554 -0.138 0.000 2.849 213 T HA -0.137 4.223 4.350 0.016 0.000 0.270 213 T C 0.885 175.606 174.700 0.036 0.000 1.066 213 T CA 1.255 63.231 62.100 -0.207 0.000 1.130 213 T CB 0.062 68.622 68.868 -0.514 0.000 0.864 213 T HN 0.201 nan 8.240 nan 0.000 0.481 214 D N 0.623 121.033 120.400 0.017 0.000 2.234 214 D HA 0.002 4.652 4.640 0.016 0.000 0.205 214 D C 2.325 178.697 176.300 0.120 0.000 0.962 214 D CA 0.512 54.566 54.000 0.089 0.000 0.855 214 D CB -0.191 40.622 40.800 0.022 0.000 0.951 214 D HN 0.218 nan 8.370 nan 0.000 0.500 215 R N 0.497 120.923 120.500 -0.123 0.000 2.062 215 R HA -0.052 4.298 4.340 0.016 0.000 0.226 215 R C 0.661 176.697 176.300 -0.440 0.000 1.125 215 R CA 0.901 56.761 56.100 -0.401 0.000 0.966 215 R CB -0.678 29.118 30.300 -0.840 0.000 0.861 215 R HN 0.192 nan 8.270 nan 0.000 0.433 216 Y N 1.247 121.600 120.300 0.088 0.000 2.801 216 Y HA 0.112 4.671 4.550 0.016 0.000 0.318 216 Y C 1.185 177.136 175.900 0.085 0.000 1.073 216 Y CA -1.211 56.913 58.100 0.041 0.000 1.360 216 Y CB -0.969 37.546 38.460 0.091 0.000 1.220 216 Y HN 0.219 nan 8.280 nan 0.000 0.536 217 W N 0.359 121.751 121.300 0.154 0.000 2.321 217 W HA -0.231 4.442 4.660 0.021 0.000 0.306 217 W C 1.160 177.788 176.519 0.183 0.000 1.217 217 W CA 1.243 58.706 57.345 0.197 0.000 1.257 217 W CB -0.880 28.652 29.460 0.119 0.000 1.145 217 W HN 0.150 nan 8.180 nan 0.000 0.509 218 R N 1.022 121.321 120.500 -0.335 0.000 2.103 218 R HA -0.183 4.167 4.340 0.016 0.000 0.242 218 R C 2.152 178.453 176.300 0.001 0.000 1.142 218 R CA 2.524 58.460 56.100 -0.274 0.000 0.960 218 R CB -0.350 29.622 30.300 -0.546 0.000 0.858 218 R HN 0.218 nan 8.270 nan 0.000 0.439 219 E N -0.468 119.794 120.200 0.104 0.000 2.076 219 E HA -0.171 4.189 4.350 0.016 0.000 0.190 219 E C 1.597 178.335 176.600 0.230 0.000 0.979 219 E CA 0.831 57.370 56.400 0.232 0.000 0.807 219 E CB -0.379 29.392 29.700 0.118 0.000 0.761 219 E HN 0.297 nan 8.360 nan 0.000 0.454 220 Y N 1.845 122.154 120.300 0.015 0.000 2.081 220 Y HA -0.304 4.248 4.550 0.004 0.000 0.280 220 Y C 2.187 178.020 175.900 -0.112 0.000 1.163 220 Y CA 1.781 59.791 58.100 -0.150 0.000 1.135 220 Y CB -0.679 37.721 38.460 -0.101 0.000 0.970 220 Y HN -0.055 nan 8.280 nan 0.000 0.498 221 S N 0.612 116.217 115.700 -0.157 0.000 2.359 221 S HA -0.241 4.239 4.470 0.016 0.000 0.223 221 S C 2.119 176.590 174.600 -0.215 0.000 1.039 221 S CA 1.891 59.960 58.200 -0.218 0.000 1.042 221 S CB -0.838 62.351 63.200 -0.019 0.000 0.915 221 S HN 0.476 nan 8.310 nan 0.000 0.439 222 L N 0.631 121.756 121.223 -0.163 0.000 2.083 222 L HA -0.130 4.220 4.340 0.016 0.000 0.209 222 L C 2.597 179.200 176.870 -0.444 0.000 1.083 222 L CA 0.802 55.463 54.840 -0.298 0.000 0.752 222 L CB -0.644 41.223 42.059 -0.320 0.000 0.899 222 L HN 0.402 nan 8.230 nan 0.000 0.433 223 C N -0.510 118.623 119.300 -0.278 0.000 2.429 223 C HA -0.112 4.358 4.460 0.016 0.000 0.277 223 C C 2.767 177.619 174.990 -0.229 0.000 1.262 223 C CA 0.497 59.377 59.018 -0.230 0.000 1.733 223 C CB -0.631 27.134 27.740 0.043 0.000 2.010 223 C HN 0.491 nan 8.230 nan 0.000 0.483 224 E N 1.044 121.105 120.200 -0.232 0.000 2.106 224 E HA -0.130 4.230 4.350 0.016 0.000 0.192 224 E C 1.617 178.109 176.600 -0.180 0.000 0.984 224 E CA 1.150 57.430 56.400 -0.200 0.000 0.806 224 E CB -0.572 28.952 29.700 -0.293 0.000 0.750 224 E HN 0.607 nan 8.360 nan 0.000 0.458 225 D N 0.884 121.157 120.400 -0.211 0.000 2.133 225 D HA -0.159 4.491 4.640 0.016 0.000 0.195 225 D C 2.162 178.345 176.300 -0.196 0.000 0.997 225 D CA 0.801 54.690 54.000 -0.185 0.000 0.840 225 D CB -0.340 40.335 40.800 -0.207 0.000 0.947 225 D HN 0.177 nan 8.370 nan 0.000 0.452 226 L N 0.147 121.172 121.223 -0.330 0.000 2.056 226 L HA -0.110 4.240 4.340 0.016 0.000 0.207 226 L C 2.531 179.382 176.870 -0.032 0.000 1.078 226 L CA 0.449 55.062 54.840 -0.378 0.000 0.749 226 L CB -0.429 41.062 42.059 -0.947 0.000 0.901 226 L HN -0.046 nan 8.230 nan 0.000 0.433 227 V N 0.138 120.002 119.914 -0.083 0.000 2.282 227 V HA -0.341 3.789 4.120 0.016 0.000 0.249 227 V C 2.208 178.382 176.094 0.133 0.000 1.057 227 V CA 2.074 64.373 62.300 -0.003 0.000 1.032 227 V CB -0.538 31.155 31.823 -0.216 0.000 0.645 227 V HN 0.451 nan 8.190 nan 0.000 0.447 228 D N -0.093 120.342 120.400 0.058 0.000 2.104 228 D HA -0.144 4.506 4.640 0.016 0.000 0.194 228 D C 2.176 178.559 176.300 0.139 0.000 0.994 228 D CA 1.500 55.549 54.000 0.082 0.000 0.830 228 D CB -0.443 40.369 40.800 0.021 0.000 0.959 228 D HN 0.333 nan 8.370 nan 0.000 0.452 229 V N 0.870 120.868 119.914 0.140 0.000 2.343 229 V HA -0.249 3.880 4.120 0.016 0.000 0.247 229 V C 2.470 178.735 176.094 0.285 0.000 1.051 229 V CA 2.052 64.460 62.300 0.180 0.000 1.036 229 V CB -0.497 31.405 31.823 0.132 0.000 0.654 229 V HN 0.217 nan 8.190 nan 0.000 0.451 230 E N 0.129 120.550 120.200 0.369 0.000 2.051 230 E HA -0.210 4.150 4.350 0.016 0.000 0.192 230 E C 2.189 179.008 176.600 0.365 0.000 0.991 230 E CA 1.976 58.602 56.400 0.376 0.000 0.799 230 E CB -0.311 29.648 29.700 0.433 0.000 0.748 230 E HN 0.577 nan 8.360 nan 0.000 0.449 231 T N 0.404 115.159 114.554 0.335 0.000 2.635 231 T HA -0.256 4.103 4.350 0.016 0.000 0.267 231 T C 1.829 176.672 174.700 0.237 0.000 1.040 231 T CA 1.695 63.948 62.100 0.255 0.000 1.156 231 T CB -0.410 68.595 68.868 0.228 0.000 0.863 231 T HN 0.189 nan 8.240 nan 0.000 0.430 232 Q N 0.021 119.961 119.800 0.233 0.000 2.124 232 Q HA -0.053 4.297 4.340 0.016 0.000 0.202 232 Q C 1.845 178.029 176.000 0.306 0.000 0.977 232 Q CA 1.439 57.373 55.803 0.219 0.000 0.850 232 Q CB -0.613 28.224 28.738 0.165 0.000 0.901 232 Q HN 0.546 nan 8.270 nan 0.000 0.429 233 F N 0.411 120.496 119.950 0.225 0.000 2.113 233 F HA -0.174 4.362 4.527 0.015 0.000 0.297 233 F C 2.057 178.085 175.800 0.380 0.000 1.103 233 F CA 1.505 59.686 58.000 0.302 0.000 1.248 233 F CB -0.160 39.013 39.000 0.288 0.000 0.999 233 F HN 0.127 nan 8.300 nan 0.000 0.475 234 Q N 0.283 120.413 119.800 0.550 0.000 2.135 234 Q HA -0.228 4.121 4.340 0.016 0.000 0.204 234 Q C 2.541 178.721 176.000 0.299 0.000 0.981 234 Q CA 1.592 57.614 55.803 0.366 0.000 0.856 234 Q CB -0.943 27.900 28.738 0.176 0.000 0.902 234 Q HN 0.494 nan 8.270 nan 0.000 0.425 235 L N -0.659 120.721 121.223 0.262 0.000 1.994 235 L HA -0.201 4.149 4.340 0.016 0.000 0.208 235 L C 2.271 179.291 176.870 0.250 0.000 1.071 235 L CA 1.503 56.476 54.840 0.221 0.000 0.745 235 L CB -0.425 41.743 42.059 0.182 0.000 0.892 235 L HN 0.319 nan 8.230 nan 0.000 0.431 236 W N 1.173 122.549 121.300 0.126 0.000 2.301 236 W HA -0.313 4.356 4.660 0.015 0.000 0.325 236 W C 2.740 179.313 176.519 0.090 0.000 1.250 236 W CA 2.157 59.578 57.345 0.127 0.000 1.261 236 W CB -0.223 29.223 29.460 -0.024 0.000 1.157 236 W HN 0.011 nan 8.180 nan 0.000 0.473 237 R N -0.996 119.726 120.500 0.369 0.000 2.105 237 R HA -0.211 4.139 4.340 0.016 0.000 0.239 237 R C 2.275 178.511 176.300 -0.107 0.000 1.135 237 R CA 1.783 57.995 56.100 0.186 0.000 0.967 237 R CB -1.355 29.199 30.300 0.424 0.000 0.861 237 R HN 0.325 nan 8.270 nan 0.000 0.442 238 F N 1.939 121.794 119.950 -0.158 0.000 2.113 238 F HA -0.107 4.431 4.527 0.018 0.000 0.297 238 F C 2.486 178.047 175.800 -0.398 0.000 1.103 238 F CA 1.342 59.211 58.000 -0.217 0.000 1.248 238 F CB -0.015 38.917 39.000 -0.114 0.000 0.999 238 F HN -0.204 nan 8.300 nan 0.000 0.475 239 R N -0.474 119.748 120.500 -0.464 0.000 2.081 239 R HA -0.216 4.134 4.340 0.016 0.000 0.235 239 R C 2.425 177.833 176.300 -1.487 0.000 1.131 239 R CA 1.647 57.261 56.100 -0.809 0.000 0.960 239 R CB -1.578 28.397 30.300 -0.541 0.000 0.856 239 R HN 0.545 nan 8.270 nan 0.000 0.436 240 H N 0.374 118.223 119.070 -2.035 0.000 2.321 240 H HA -0.090 4.475 4.556 0.016 0.000 0.300 240 H C 2.031 176.675 175.328 -1.140 0.000 1.087 240 H CA 1.630 56.380 56.048 -2.163 0.000 1.319 240 H CB 0.079 28.730 29.762 -1.852 0.000 1.379 240 H HN 0.032 nan 8.280 nan 0.000 0.501 241 M N 0.705 119.688 119.600 -1.029 0.000 2.159 241 M HA -0.143 4.347 4.480 0.016 0.000 0.263 241 M C 1.948 177.779 176.300 -0.781 0.000 1.063 241 M CA 1.298 56.106 55.300 -0.820 0.000 1.110 241 M CB -0.466 31.820 32.600 -0.524 0.000 1.374 241 M HN 0.218 nan 8.290 nan 0.000 0.411 242 R N -0.503 119.472 120.500 -0.874 0.000 2.148 242 R HA -0.006 4.344 4.340 0.016 0.000 0.223 242 R C 1.995 177.970 176.300 -0.541 0.000 1.088 242 R CA 1.560 57.236 56.100 -0.706 0.000 0.985 242 R CB -1.358 28.488 30.300 -0.758 0.000 0.880 242 R HN 0.438 nan 8.270 nan 0.000 0.451 243 T N 0.862 115.044 114.554 -0.620 0.000 2.770 243 T HA -0.048 4.312 4.350 0.016 0.000 0.263 243 T C 2.066 176.522 174.700 -0.408 0.000 1.039 243 T CA 1.171 63.004 62.100 -0.446 0.000 1.142 243 T CB -0.215 68.401 68.868 -0.420 0.000 0.868 243 T HN -0.069 nan 8.240 nan 0.000 0.435 244 V N 1.897 121.480 119.914 -0.551 0.000 2.317 244 V HA -0.283 3.846 4.120 0.016 0.000 0.251 244 V C 2.462 178.318 176.094 -0.397 0.000 1.065 244 V CA 1.921 63.949 62.300 -0.454 0.000 1.049 244 V CB -0.691 30.797 31.823 -0.558 0.000 0.651 244 V HN 0.503 nan 8.190 nan 0.000 0.450 245 M N -0.205 119.123 119.600 -0.453 0.000 2.254 245 M HA -0.118 4.372 4.480 0.016 0.000 0.265 245 M C 2.358 178.478 176.300 -0.300 0.000 1.066 245 M CA 1.700 56.729 55.300 -0.452 0.000 1.123 245 M CB -0.433 31.887 32.600 -0.467 0.000 1.388 245 M HN 0.420 nan 8.290 nan 0.000 0.425 246 R N -0.207 120.141 120.500 -0.253 0.000 2.148 246 R HA -0.019 4.331 4.340 0.016 0.000 0.223 246 R C 1.417 177.643 176.300 -0.124 0.000 1.088 246 R CA 1.232 57.235 56.100 -0.162 0.000 0.985 246 R CB -0.460 29.760 30.300 -0.133 0.000 0.880 246 R HN 0.229 nan 8.270 nan 0.000 0.451 247 V N 1.492 121.317 119.914 -0.148 0.000 2.788 247 V HA 0.055 4.185 4.120 0.016 0.000 0.241 247 V C 1.966 178.034 176.094 -0.045 0.000 1.083 247 V CA 1.019 63.255 62.300 -0.107 0.000 1.103 247 V CB 0.252 31.954 31.823 -0.201 0.000 0.800 247 V HN 0.496 nan 8.190 nan 0.000 0.476 248 I N -2.520 118.000 120.570 -0.083 0.000 4.081 248 I HA 0.685 4.865 4.170 0.016 0.000 0.333 248 I C 1.199 177.261 176.117 -0.092 0.000 1.413 248 I CA 0.415 61.694 61.300 -0.036 0.000 1.110 248 I CB 0.051 38.061 38.000 0.017 0.000 1.082 248 I HN 0.242 nan 8.210 nan 0.000 0.402 249 G N 2.787 111.482 108.800 -0.176 0.000 2.634 249 G HA2 -0.364 3.606 3.960 0.016 0.000 0.309 249 G HA3 -0.364 3.606 3.960 0.016 0.000 0.309 249 G C 0.032 174.693 174.900 -0.398 0.000 1.265 249 G CA 0.993 45.938 45.100 -0.258 0.000 0.998 249 G HN 0.410 nan 8.290 nan 0.000 0.551 250 F N 2.306 122.230 119.950 -0.045 0.000 2.664 250 F HA 0.366 4.903 4.527 0.016 0.000 0.301 250 F C 1.569 177.349 175.800 -0.033 0.000 1.126 250 F CA 0.273 58.249 58.000 -0.040 0.000 1.373 250 F CB 0.173 39.152 39.000 -0.036 0.000 1.042 250 F HN 0.140 nan 8.300 nan 0.000 0.535 251 K N 0.971 121.411 120.400 0.067 0.000 2.494 251 K HA 0.059 4.389 4.320 0.016 0.000 0.273 251 K C 0.725 177.338 176.600 0.020 0.000 0.970 251 K CA -0.063 56.244 56.287 0.032 0.000 0.963 251 K CB 0.450 32.952 32.500 0.002 0.000 0.913 251 K HN 0.145 nan 8.250 nan 0.000 0.502 252 R N 0.826 121.329 120.500 0.006 0.000 2.679 252 R HA 0.015 4.365 4.340 0.016 0.000 0.268 252 R C 0.527 176.816 176.300 -0.019 0.000 1.044 252 R CA 0.124 56.216 56.100 -0.014 0.000 1.105 252 R CB 0.391 30.671 30.300 -0.033 0.000 0.989 252 R HN 0.770 nan 8.270 nan 0.000 0.447 253 G N 0.117 108.901 108.800 -0.027 0.000 2.527 253 G HA2 -0.012 3.958 3.960 0.016 0.000 0.248 253 G HA3 -0.012 3.958 3.960 0.016 0.000 0.248 253 G C 1.238 176.131 174.900 -0.011 0.000 1.231 253 G CA -0.251 44.846 45.100 -0.005 0.000 0.838 253 G HN 0.727 nan 8.290 nan 0.000 0.570 254 T N -0.817 113.754 114.554 0.027 0.000 2.803 254 T HA -0.103 4.257 4.350 0.016 0.000 0.269 254 T C 2.294 177.000 174.700 0.009 0.000 1.052 254 T CA 1.440 63.551 62.100 0.020 0.000 1.136 254 T CB -0.379 68.524 68.868 0.059 0.000 0.864 254 T HN 0.671 nan 8.240 nan 0.000 0.467 255 G N 0.557 109.369 108.800 0.020 0.000 2.807 255 G HA2 0.344 4.314 3.960 0.016 0.000 0.207 255 G HA3 0.344 4.314 3.960 0.016 0.000 0.207 255 G C 1.286 176.120 174.900 -0.110 0.000 1.151 255 G CA 0.061 45.157 45.100 -0.006 0.000 0.800 255 G HN 1.290 nan 8.290 nan 0.000 0.523 256 G N -0.657 108.075 108.800 -0.114 0.000 2.179 256 G HA2 -0.241 3.728 3.960 0.016 0.000 0.260 256 G HA3 -0.241 3.728 3.960 0.016 0.000 0.260 256 G C 0.763 175.519 174.900 -0.240 0.000 0.977 256 G CA 1.002 46.009 45.100 -0.154 0.000 0.641 256 G HN 1.537 nan 8.290 nan 0.000 0.533 257 S N -0.108 115.396 115.700 -0.327 0.000 2.645 257 S HA 0.617 5.096 4.470 0.016 0.000 0.266 257 S C 1.895 176.372 174.600 -0.204 0.000 1.258 257 S CA 0.911 58.849 58.200 -0.435 0.000 0.990 257 S CB 1.518 64.282 63.200 -0.728 0.000 0.967 257 S HN 1.581 nan 8.310 nan 0.000 0.556 258 S N 1.114 116.723 115.700 -0.150 0.000 2.507 258 S HA 0.328 4.807 4.470 0.016 0.000 0.235 258 S C 1.411 176.039 174.600 0.046 0.000 0.988 258 S CA 0.653 58.844 58.200 -0.015 0.000 0.944 258 S CB -1.533 61.690 63.200 0.038 0.000 0.762 258 S HN 2.101 nan 8.310 nan 0.000 0.526 259 G N 0.517 109.353 108.800 0.060 0.000 2.709 259 G HA2 -0.274 3.696 3.960 0.016 0.000 0.228 259 G HA3 -0.274 3.696 3.960 0.016 0.000 0.228 259 G C 0.518 175.448 174.900 0.051 0.000 1.215 259 G CA -0.154 44.972 45.100 0.042 0.000 1.003 259 G HN 0.657 nan 8.290 nan 0.000 0.584 260 V N 2.444 122.332 119.914 -0.043 0.000 2.324 260 V HA -0.081 4.049 4.120 0.016 0.000 0.250 260 V C 3.257 179.376 176.094 0.041 0.000 1.060 260 V CA 3.606 65.852 62.300 -0.090 0.000 1.042 260 V CB -1.350 30.301 31.823 -0.287 0.000 0.650 260 V HN 1.573 nan 8.190 nan 0.000 0.450 261 G N -1.128 107.754 108.800 0.137 0.000 2.476 261 G HA2 -0.358 3.612 3.960 0.016 0.000 0.218 261 G HA3 -0.358 3.612 3.960 0.016 0.000 0.218 261 G C 1.604 176.594 174.900 0.149 0.000 1.164 261 G CA 1.184 46.370 45.100 0.144 0.000 0.768 261 G HN 0.534 nan 8.290 nan 0.000 0.560 262 F N 0.835 120.793 119.950 0.014 0.000 2.234 262 F HA 0.077 4.615 4.527 0.017 0.000 0.299 262 F C 2.388 178.216 175.800 0.047 0.000 1.087 262 F CA 0.849 58.857 58.000 0.013 0.000 1.340 262 F CB 0.071 39.055 39.000 -0.027 0.000 1.031 262 F HN 0.058 nan 8.300 nan 0.000 0.500 263 L N -0.223 121.006 121.223 0.010 0.000 2.109 263 L HA -0.169 4.180 4.340 0.016 0.000 0.207 263 L C 2.429 179.276 176.870 -0.039 0.000 1.086 263 L CA 0.696 55.517 54.840 -0.031 0.000 0.760 263 L CB -0.829 41.230 42.059 -0.001 0.000 0.910 263 L HN 0.119 nan 8.230 nan 0.000 0.437 264 Q N 0.158 119.946 119.800 -0.019 0.000 2.297 264 Q HA -0.252 4.098 4.340 0.016 0.000 0.208 264 Q C 1.981 177.966 176.000 -0.026 0.000 0.981 264 Q CA 1.312 57.114 55.803 -0.002 0.000 0.876 264 Q CB -0.214 28.541 28.738 0.027 0.000 0.921 264 Q HN 0.649 nan 8.270 nan 0.000 0.446 265 Q N -0.416 119.343 119.800 -0.069 0.000 2.311 265 Q HA 0.029 4.379 4.340 0.016 0.000 0.203 265 Q C 1.892 177.827 176.000 -0.108 0.000 0.954 265 Q CA 0.797 56.550 55.803 -0.083 0.000 0.885 265 Q CB 0.133 28.809 28.738 -0.103 0.000 0.963 265 Q HN 0.361 nan 8.270 nan 0.000 0.471 266 A N 0.547 123.294 122.820 -0.121 0.000 1.898 266 A HA -0.068 4.262 4.320 0.016 0.000 0.214 266 A C 1.963 179.521 177.584 -0.044 0.000 1.183 266 A CA 0.540 52.532 52.037 -0.075 0.000 0.622 266 A CB -0.495 18.497 19.000 -0.012 0.000 0.824 266 A HN 0.267 nan 8.150 nan 0.000 0.444 267 L N -0.430 120.795 121.223 0.002 0.000 2.081 267 L HA -0.258 4.092 4.340 0.016 0.000 0.212 267 L C 2.835 179.665 176.870 -0.066 0.000 1.080 267 L CA 1.210 56.054 54.840 0.007 0.000 0.754 267 L CB -0.329 41.763 42.059 0.054 0.000 0.893 267 L HN 0.443 nan 8.230 nan 0.000 0.433 268 A N -0.795 121.980 122.820 -0.076 0.000 2.206 268 A HA 0.135 4.465 4.320 0.016 0.000 0.211 268 A C 1.094 178.594 177.584 -0.140 0.000 1.158 268 A CA 0.146 52.125 52.037 -0.096 0.000 0.761 268 A CB -0.338 18.625 19.000 -0.063 0.000 0.801 268 A HN 0.240 nan 8.150 nan 0.000 0.473 269 L N -0.500 120.616 121.223 -0.179 0.000 2.436 269 L HA 0.336 4.685 4.340 0.016 0.000 0.265 269 L C 0.512 177.167 176.870 -0.358 0.000 1.168 269 L CA -0.169 54.524 54.840 -0.244 0.000 0.815 269 L CB 1.171 43.066 42.059 -0.273 0.000 1.109 269 L HN 0.099 nan 8.230 nan 0.000 0.462 270 T N 0.306 114.652 114.554 -0.348 0.000 2.840 270 T HA 0.383 4.742 4.350 0.016 0.000 0.287 270 T C 0.687 175.145 174.700 -0.403 0.000 0.991 270 T CA -0.432 61.435 62.100 -0.388 0.000 0.964 270 T CB 0.495 69.207 68.868 -0.260 0.000 0.954 270 T HN 0.311 nan 8.240 nan 0.000 0.438 271 F N 3.417 123.069 119.950 -0.497 0.000 2.113 271 F HA 0.234 4.770 4.527 0.015 0.000 0.297 271 F C 0.803 176.144 175.800 -0.766 0.000 1.103 271 F CA 0.785 58.325 58.000 -0.766 0.000 1.248 271 F CB -0.057 38.090 39.000 -1.423 0.000 0.999 271 F HN 0.551 nan 8.300 nan 0.000 0.475 272 F N -0.054 119.855 119.950 -0.067 0.000 2.389 272 F HA 0.409 4.946 4.527 0.016 0.000 0.327 272 F C -1.977 173.777 175.800 -0.076 0.000 1.204 272 F CA -3.520 54.184 58.000 -0.494 0.000 1.209 272 F CB -0.501 38.071 39.000 -0.712 0.000 1.460 272 F HN -0.209 nan 8.300 nan 0.000 0.537 273 P HA -0.181 nan 4.420 nan 0.000 0.216 273 P C 1.065 178.525 177.300 0.265 0.000 1.153 273 P CA 1.637 64.867 63.100 0.217 0.000 0.858 273 P CB 0.377 32.217 31.700 0.233 0.000 0.789 274 E N -0.947 119.444 120.200 0.318 0.000 2.347 274 E HA -0.027 4.333 4.350 0.016 0.000 0.196 274 E C 2.027 178.696 176.600 0.116 0.000 1.008 274 E CA 0.399 56.991 56.400 0.321 0.000 0.852 274 E CB -0.787 29.246 29.700 0.554 0.000 0.783 274 E HN 0.210 nan 8.360 nan 0.000 0.505 275 L N -0.534 120.653 121.223 -0.060 0.000 2.017 275 L HA -0.140 4.210 4.340 0.016 0.000 0.208 275 L C 1.783 178.450 176.870 -0.338 0.000 1.073 275 L CA 1.185 55.823 54.840 -0.336 0.000 0.745 275 L CB -0.291 41.531 42.059 -0.396 0.000 0.894 275 L HN 0.182 nan 8.230 nan 0.000 0.432 276 F N 0.076 120.004 119.950 -0.036 0.000 2.163 276 F HA -0.173 4.365 4.527 0.018 0.000 0.297 276 F C 2.327 178.115 175.800 -0.020 0.000 1.094 276 F CA 0.994 58.977 58.000 -0.028 0.000 1.290 276 F CB -0.433 38.558 39.000 -0.014 0.000 1.017 276 F HN 0.082 nan 8.300 nan 0.000 0.483 277 D N -0.119 120.389 120.400 0.180 0.000 2.182 277 D HA -0.167 4.482 4.640 0.016 0.000 0.201 277 D C 2.390 178.736 176.300 0.076 0.000 0.986 277 D CA 1.007 55.084 54.000 0.129 0.000 0.847 277 D CB -0.616 40.275 40.800 0.151 0.000 0.942 277 D HN 0.162 nan 8.370 nan 0.000 0.467 278 V N 0.373 120.308 119.914 0.034 0.000 3.141 278 V HA -0.147 3.983 4.120 0.016 0.000 0.265 278 V C 1.934 177.984 176.094 -0.073 0.000 1.126 278 V CA 1.139 63.442 62.300 0.006 0.000 1.141 278 V CB -0.202 31.627 31.823 0.011 0.000 0.743 278 V HN -0.021 nan 8.190 nan 0.000 0.492 279 R N 0.574 121.020 120.500 -0.090 0.000 2.148 279 R HA -0.082 4.268 4.340 0.016 0.000 0.227 279 R C 2.359 178.645 176.300 -0.023 0.000 1.103 279 R CA 1.650 57.698 56.100 -0.088 0.000 0.983 279 R CB -0.823 29.447 30.300 -0.051 0.000 0.874 279 R HN 0.757 nan 8.270 nan 0.000 0.451 280 T N -2.793 111.765 114.554 0.007 0.000 2.995 280 T HA -0.051 4.309 4.350 0.016 0.000 0.269 280 T C 1.601 176.313 174.700 0.021 0.000 1.091 280 T CA 1.267 63.380 62.100 0.021 0.000 1.128 280 T CB -0.079 68.809 68.868 0.034 0.000 0.891 280 T HN 0.234 nan 8.240 nan 0.000 0.492 281 S N 0.685 116.397 115.700 0.020 0.000 2.520 281 S HA 0.348 4.828 4.470 0.016 0.000 0.219 281 S C 0.958 175.574 174.600 0.028 0.000 1.028 281 S CA -0.005 58.212 58.200 0.028 0.000 0.921 281 S CB -0.561 62.664 63.200 0.042 0.000 0.844 281 S HN 0.619 nan 8.310 nan 0.000 0.495 282 V N 0.000 119.919 119.914 0.009 0.000 2.409 282 V HA 0.000 4.130 4.120 0.016 0.000 0.244 282 V CA 0.000 62.313 62.300 0.021 0.000 1.235 282 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 282 V HN 0.000 nan 8.190 nan 0.000 0.556