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 1xff_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGIVGAIAQR DVAEILLEGL RRLEYRGYDS AGLAVVDAEG HMTRLRRLGK DATA SEQUENCE VQMLAQAAEE HPLHGGTGIA HTRWATHGEP SEVNAHPHVS EHIVVVHNGI DATA SEQUENCE IENHEPLREE LKARGYTFVS ETDTEVIAHL VNWELKQGGT LREAVLRAIP DATA SEQUENCE QLRGAYGTVI MDSRHPDTLL AARSGSPLVI GLGMGENFIA SDQLALLPVT DATA SEQUENCE RRFIFLEEGD IAEITRRSVN IFDKTGAEVK RQDIESNL 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.882 174.990 -0.181 0.000 1.270 1 C CA 0.000 58.937 59.018 -0.135 0.000 1.963 1 C CB 0.000 27.739 27.740 -0.002 0.000 2.134 2 G N 1.392 110.007 108.800 -0.309 0.000 2.461 2 G HA2 0.735 4.694 3.960 -0.001 0.000 0.323 2 G HA3 0.735 4.694 3.960 -0.001 0.000 0.323 2 G C -1.349 173.454 174.900 -0.160 0.000 1.229 2 G CA -0.170 44.804 45.100 -0.210 0.000 0.941 2 G HN 0.468 nan 8.290 nan 0.000 0.477 3 I N 1.374 121.933 120.570 -0.019 0.000 2.545 3 I HA 0.490 4.660 4.170 -0.001 0.000 0.292 3 I C -0.688 175.464 176.117 0.058 0.000 1.040 3 I CA -0.989 60.358 61.300 0.077 0.000 1.068 3 I CB 2.562 40.646 38.000 0.140 0.000 1.251 3 I HN 0.130 nan 8.210 nan 0.000 0.424 4 V N 3.958 123.916 119.914 0.073 0.000 2.841 4 V HA 0.881 5.000 4.120 -0.001 0.000 0.310 4 V C -0.013 176.147 176.094 0.110 0.000 1.090 4 V CA -0.493 61.857 62.300 0.083 0.000 0.930 4 V CB 1.940 33.798 31.823 0.058 0.000 1.014 4 V HN 0.915 nan 8.190 nan 0.000 0.425 5 G N 1.531 110.415 108.800 0.141 0.000 2.672 5 G HA2 0.945 4.905 3.960 -0.001 0.000 0.292 5 G HA3 0.945 4.905 3.960 -0.001 0.000 0.292 5 G C -1.358 173.650 174.900 0.179 0.000 1.375 5 G CA -0.208 44.972 45.100 0.133 0.000 0.890 5 G HN 1.308 nan 8.290 nan 0.000 0.476 6 A N -0.148 122.739 122.820 0.113 0.000 2.574 6 A HA 0.786 5.106 4.320 -0.001 0.000 0.297 6 A C -1.628 175.907 177.584 -0.081 0.000 1.062 6 A CA -0.508 51.554 52.037 0.042 0.000 0.686 6 A CB 1.630 20.764 19.000 0.223 0.000 1.285 6 A HN 1.549 nan 8.150 nan 0.000 0.403 7 I N 1.127 121.551 120.570 -0.244 0.000 2.529 7 I HA 0.721 4.891 4.170 -0.001 0.000 0.284 7 I C -0.398 175.586 176.117 -0.222 0.000 1.088 7 I CA -0.091 61.113 61.300 -0.159 0.000 1.062 7 I CB 1.240 39.175 38.000 -0.109 0.000 1.218 7 I HN 1.195 nan 8.210 nan 0.000 0.442 8 A N 5.283 128.025 122.820 -0.130 0.000 2.583 8 A HA 0.415 4.735 4.320 -0.001 0.000 0.289 8 A C -0.088 177.472 177.584 -0.040 0.000 1.151 8 A CA -0.521 51.450 52.037 -0.109 0.000 0.695 8 A CB 1.899 20.858 19.000 -0.068 0.000 1.290 8 A HN 0.717 nan 8.150 nan 0.000 0.419 9 Q N -0.261 119.527 119.800 -0.021 0.000 2.163 9 Q HA -0.000 4.339 4.340 -0.001 0.000 0.198 9 Q C 0.877 176.890 176.000 0.022 0.000 0.954 9 Q CA 0.720 56.523 55.803 -0.000 0.000 0.851 9 Q CB -0.035 28.703 28.738 -0.001 0.000 0.928 9 Q HN 0.719 nan 8.270 nan 0.000 0.459 10 R N 0.888 121.410 120.500 0.035 0.000 2.637 10 R HA 0.213 4.553 4.340 -0.001 0.000 0.269 10 R C -0.615 175.728 176.300 0.071 0.000 1.089 10 R CA -0.623 55.510 56.100 0.056 0.000 1.177 10 R CB 0.215 30.555 30.300 0.066 0.000 1.091 10 R HN -0.121 nan 8.270 nan 0.000 0.540 11 D N 0.900 121.354 120.400 0.089 0.000 2.455 11 D HA 0.011 4.651 4.640 -0.001 0.000 0.241 11 D C 0.970 177.324 176.300 0.090 0.000 1.138 11 D CA -0.011 54.049 54.000 0.100 0.000 0.877 11 D CB 1.553 42.428 40.800 0.126 0.000 1.187 11 D HN 0.516 nan 8.370 nan 0.000 0.451 12 V N -0.075 119.890 119.914 0.085 0.000 3.643 12 V HA 0.261 4.380 4.120 -0.001 0.000 0.280 12 V C 1.751 177.893 176.094 0.081 0.000 1.351 12 V CA 0.603 62.966 62.300 0.105 0.000 1.073 12 V CB 0.080 31.976 31.823 0.121 0.000 0.863 12 V HN 0.473 nan 8.190 nan 0.000 0.436 13 A N 1.050 123.900 122.820 0.051 0.000 1.917 13 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 13 A C 2.227 179.828 177.584 0.029 0.000 1.182 13 A CA 2.345 54.401 52.037 0.030 0.000 0.633 13 A CB -0.588 18.412 19.000 -0.001 0.000 0.819 13 A HN 0.675 nan 8.150 nan 0.000 0.448 14 E N -0.375 119.842 120.200 0.029 0.000 2.110 14 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 14 E C 1.897 178.511 176.600 0.022 0.000 0.988 14 E CA 1.196 57.609 56.400 0.022 0.000 0.804 14 E CB -0.190 29.524 29.700 0.022 0.000 0.745 14 E HN 0.695 nan 8.360 nan 0.000 0.458 15 I N 0.852 121.445 120.570 0.039 0.000 2.315 15 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 15 I C 2.365 178.498 176.117 0.026 0.000 1.117 15 I CA 0.700 62.015 61.300 0.026 0.000 1.404 15 I CB -0.134 37.908 38.000 0.071 0.000 1.071 15 I HN 0.177 nan 8.210 nan 0.000 0.419 16 L N 0.075 121.330 121.223 0.052 0.000 2.046 16 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 16 L C 2.520 179.398 176.870 0.013 0.000 1.077 16 L CA 1.363 56.230 54.840 0.044 0.000 0.747 16 L CB -0.534 41.557 42.059 0.053 0.000 0.896 16 L HN 0.263 nan 8.230 nan 0.000 0.432 17 L N -0.368 120.860 121.223 0.008 0.000 2.083 17 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 17 L C 2.624 179.485 176.870 -0.014 0.000 1.083 17 L CA 1.029 55.865 54.840 -0.006 0.000 0.752 17 L CB -0.355 41.705 42.059 0.001 0.000 0.899 17 L HN 0.253 nan 8.230 nan 0.000 0.433 18 E N 0.466 120.660 120.200 -0.010 0.000 2.106 18 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 18 E C 2.095 178.682 176.600 -0.021 0.000 0.984 18 E CA 1.357 57.748 56.400 -0.015 0.000 0.806 18 E CB -0.314 29.375 29.700 -0.018 0.000 0.750 18 E HN 0.323 nan 8.360 nan 0.000 0.458 19 G N 0.802 109.588 108.800 -0.023 0.000 2.418 19 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 19 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 19 G C 1.584 176.462 174.900 -0.037 0.000 1.158 19 G CA 0.911 45.998 45.100 -0.022 0.000 0.771 19 G HN 0.304 nan 8.290 nan 0.000 0.545 20 L N -0.197 120.992 121.223 -0.057 0.000 2.083 20 L HA -0.070 4.269 4.340 -0.001 0.000 0.209 20 L C 3.184 179.977 176.870 -0.127 0.000 1.083 20 L CA 0.992 55.759 54.840 -0.121 0.000 0.752 20 L CB -0.393 41.581 42.059 -0.141 0.000 0.899 20 L HN 0.184 nan 8.230 nan 0.000 0.433 21 R N 0.083 120.542 120.500 -0.068 0.000 2.105 21 R HA -0.167 4.173 4.340 -0.001 0.000 0.239 21 R C 2.312 178.615 176.300 0.005 0.000 1.135 21 R CA 1.302 57.383 56.100 -0.032 0.000 0.967 21 R CB -0.308 29.988 30.300 -0.006 0.000 0.861 21 R HN 0.369 nan 8.270 nan 0.000 0.442 22 R N 0.323 120.831 120.500 0.014 0.000 2.235 22 R HA 0.005 4.345 4.340 -0.001 0.000 0.213 22 R C 1.701 178.094 176.300 0.156 0.000 1.059 22 R CA 0.695 56.836 56.100 0.069 0.000 0.997 22 R CB 0.051 30.375 30.300 0.039 0.000 0.884 22 R HN 0.220 nan 8.270 nan 0.000 0.462 23 L N -0.238 121.005 121.223 0.033 0.000 2.616 23 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 23 L C 1.486 178.240 176.870 -0.193 0.000 1.110 23 L CA 0.177 54.974 54.840 -0.072 0.000 0.884 23 L CB 0.078 42.046 42.059 -0.152 0.000 1.115 23 L HN 0.126 nan 8.230 nan 0.000 0.481 24 E N 0.449 120.597 120.200 -0.087 0.000 2.153 24 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 24 E C 1.909 178.561 176.600 0.088 0.000 0.988 24 E CA 1.581 57.962 56.400 -0.031 0.000 0.811 24 E CB -0.142 29.626 29.700 0.113 0.000 0.746 24 E HN 0.669 nan 8.360 nan 0.000 0.466 25 Y N 0.602 120.942 120.300 0.067 0.000 2.384 25 Y HA -0.113 4.436 4.550 -0.002 0.000 0.289 25 Y C 1.701 177.663 175.900 0.104 0.000 1.152 25 Y CA 0.814 58.958 58.100 0.074 0.000 1.258 25 Y CB -0.435 38.050 38.460 0.042 0.000 0.979 25 Y HN -0.163 nan 8.280 nan 0.000 0.549 26 R N 1.198 121.315 120.500 -0.638 0.000 2.235 26 R HA 0.224 4.564 4.340 -0.001 0.000 0.213 26 R C 0.850 177.212 176.300 0.104 0.000 1.059 26 R CA 0.611 56.516 56.100 -0.326 0.000 0.997 26 R CB -0.348 29.722 30.300 -0.384 0.000 0.884 26 R HN 0.580 nan 8.270 nan 0.000 0.462 27 G N 0.392 109.260 108.800 0.113 0.000 2.692 27 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 27 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 27 G C -0.995 173.991 174.900 0.142 0.000 1.243 27 G CA -0.422 44.710 45.100 0.053 0.000 0.782 27 G HN 0.320 nan 8.290 nan 0.000 0.625 28 Y N -2.048 118.056 120.300 -0.326 0.000 2.841 28 Y HA 0.567 5.116 4.550 -0.002 0.000 0.373 28 Y C 0.089 175.822 175.900 -0.278 0.000 1.170 28 Y CA -0.404 57.538 58.100 -0.263 0.000 1.196 28 Y CB 0.147 38.515 38.460 -0.154 0.000 1.433 28 Y HN 0.703 nan 8.280 nan 0.000 0.479 29 D N -0.179 120.089 120.400 -0.220 0.000 2.479 29 D HA 0.417 5.056 4.640 -0.001 0.000 0.221 29 D C -0.184 176.075 176.300 -0.069 0.000 1.104 29 D CA 0.672 54.527 54.000 -0.241 0.000 0.849 29 D CB 0.811 41.505 40.800 -0.177 0.000 1.072 29 D HN 0.715 nan 8.370 nan 0.000 0.502 30 S N -1.227 114.547 115.700 0.124 0.000 2.615 30 S HA 0.846 5.316 4.470 -0.001 0.000 0.269 30 S C -1.263 173.458 174.600 0.201 0.000 1.161 30 S CA -0.742 57.547 58.200 0.150 0.000 0.817 30 S CB 1.691 64.949 63.200 0.097 0.000 1.131 30 S HN 0.541 nan 8.310 nan 0.000 0.467 31 A N -0.533 122.366 122.820 0.131 0.000 2.610 31 A HA 1.022 5.342 4.320 -0.001 0.000 0.291 31 A C -0.300 177.321 177.584 0.062 0.000 1.086 31 A CA -0.327 51.748 52.037 0.063 0.000 0.677 31 A CB 1.135 20.138 19.000 0.005 0.000 1.278 31 A HN 2.194 nan 8.150 nan 0.000 0.414 32 G N -0.748 108.086 108.800 0.057 0.000 2.601 32 G HA2 0.744 4.704 3.960 -0.001 0.000 0.291 32 G HA3 0.744 4.704 3.960 -0.001 0.000 0.291 32 G C -1.297 173.629 174.900 0.044 0.000 1.456 32 G CA 0.112 45.237 45.100 0.043 0.000 0.804 32 G HN 1.967 nan 8.290 nan 0.000 0.499 33 L N -1.903 119.334 121.223 0.024 0.000 2.479 33 L HA 1.031 5.370 4.340 -0.001 0.000 0.255 33 L C -0.701 176.177 176.870 0.014 0.000 1.026 33 L CA -1.347 53.510 54.840 0.028 0.000 0.842 33 L CB 2.026 44.100 42.059 0.026 0.000 1.444 33 L HN 1.373 nan 8.230 nan 0.000 0.409 34 A N 1.426 124.259 122.820 0.022 0.000 2.455 34 A HA 0.827 5.146 4.320 -0.001 0.000 0.300 34 A C -0.907 176.694 177.584 0.028 0.000 1.040 34 A CA -0.253 51.793 52.037 0.016 0.000 0.697 34 A CB 1.905 20.911 19.000 0.010 0.000 1.265 34 A HN 1.483 nan 8.150 nan 0.000 0.407 35 V N -0.373 119.559 119.914 0.030 0.000 2.876 35 V HA 0.944 5.063 4.120 -0.001 0.000 0.312 35 V C -0.808 175.315 176.094 0.048 0.000 1.085 35 V CA -0.818 61.506 62.300 0.040 0.000 0.945 35 V CB 1.504 33.352 31.823 0.041 0.000 1.017 35 V HN 0.851 nan 8.190 nan 0.000 0.428 36 V N 3.166 123.109 119.914 0.049 0.000 2.638 36 V HA 0.523 4.642 4.120 -0.001 0.000 0.306 36 V C -0.564 175.560 176.094 0.050 0.000 1.052 36 V CA -0.353 61.977 62.300 0.049 0.000 0.885 36 V CB 1.730 33.571 31.823 0.031 0.000 0.999 36 V HN 1.229 nan 8.190 nan 0.000 0.424 37 D N 3.852 124.289 120.400 0.062 0.000 2.478 37 D HA 0.445 5.084 4.640 -0.001 0.000 0.269 37 D C 1.227 177.519 176.300 -0.013 0.000 1.232 37 D CA 0.002 54.033 54.000 0.052 0.000 1.059 37 D CB 1.224 42.091 40.800 0.112 0.000 1.104 37 D HN 0.507 nan 8.370 nan 0.000 0.566 38 A N -0.534 122.278 122.820 -0.013 0.000 2.070 38 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 38 A C 1.627 179.157 177.584 -0.090 0.000 1.159 38 A CA 1.342 53.358 52.037 -0.035 0.000 0.656 38 A CB -0.744 18.246 19.000 -0.018 0.000 0.800 38 A HN 0.618 nan 8.150 nan 0.000 0.453 39 E N -1.526 118.571 120.200 -0.172 0.000 2.465 39 E HA 0.346 4.695 4.350 -0.001 0.000 0.191 39 E C 1.066 177.397 176.600 -0.449 0.000 1.053 39 E CA 0.550 56.753 56.400 -0.328 0.000 0.869 39 E CB 0.081 29.501 29.700 -0.465 0.000 0.977 39 E HN 0.669 nan 8.360 nan 0.000 0.483 40 G N 1.050 109.679 108.800 -0.286 0.000 2.157 40 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.248 40 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.248 40 G C -0.356 174.459 174.900 -0.142 0.000 0.979 40 G CA -0.102 44.879 45.100 -0.198 0.000 0.650 40 G HN 0.504 nan 8.290 nan 0.000 0.529 41 H N 0.014 119.088 119.070 0.008 0.000 2.878 41 H HA 0.502 5.057 4.556 -0.001 0.000 0.290 41 H C 0.693 176.034 175.328 0.022 0.000 1.065 41 H CA -0.225 55.833 56.048 0.016 0.000 1.477 41 H CB 0.832 30.609 29.762 0.025 0.000 1.484 41 H HN 0.186 nan 8.280 nan 0.000 0.504 42 M N 3.165 122.845 119.600 0.133 0.000 2.238 42 M HA 0.227 4.707 4.480 -0.001 0.000 0.350 42 M C -0.807 175.531 176.300 0.063 0.000 1.138 42 M CA -0.204 55.142 55.300 0.078 0.000 1.040 42 M CB 1.136 33.767 32.600 0.053 0.000 1.639 42 M HN 0.548 nan 8.290 nan 0.000 0.451 43 T N 5.526 120.107 114.554 0.046 0.000 2.792 43 T HA 0.529 4.878 4.350 -0.001 0.000 0.280 43 T C -0.592 174.107 174.700 -0.001 0.000 0.990 43 T CA -0.615 61.496 62.100 0.019 0.000 0.960 43 T CB 1.645 70.525 68.868 0.021 0.000 0.939 43 T HN 0.693 nan 8.240 nan 0.000 0.439 44 R N 2.861 123.347 120.500 -0.023 0.000 2.599 44 R HA 0.737 5.077 4.340 -0.001 0.000 0.295 44 R C -1.894 174.370 176.300 -0.061 0.000 0.963 44 R CA -0.842 55.238 56.100 -0.033 0.000 0.883 44 R CB 0.922 31.202 30.300 -0.033 0.000 1.171 44 R HN 0.394 nan 8.270 nan 0.000 0.450 45 L N 3.720 124.911 121.223 -0.053 0.000 2.436 45 L HA 0.583 4.922 4.340 -0.001 0.000 0.268 45 L C -1.228 175.620 176.870 -0.036 0.000 0.974 45 L CA -0.315 54.483 54.840 -0.071 0.000 0.826 45 L CB 1.915 43.931 42.059 -0.072 0.000 1.291 45 L HN 0.709 nan 8.230 nan 0.000 0.406 46 R N 4.160 124.640 120.500 -0.034 0.000 2.771 46 R HA 0.783 5.123 4.340 -0.001 0.000 0.274 46 R C -1.156 175.148 176.300 0.007 0.000 0.987 46 R CA -1.139 54.958 56.100 -0.007 0.000 0.908 46 R CB 2.456 32.746 30.300 -0.017 0.000 1.213 46 R HN 0.376 nan 8.270 nan 0.000 0.468 47 R N 1.592 122.110 120.500 0.029 0.000 2.604 47 R HA 0.296 4.635 4.340 -0.001 0.000 0.281 47 R C -1.280 175.047 176.300 0.045 0.000 1.020 47 R CA -1.191 54.929 56.100 0.034 0.000 0.899 47 R CB 1.824 32.148 30.300 0.039 0.000 1.205 47 R HN 0.414 nan 8.270 nan 0.000 0.450 48 L N 2.016 123.259 121.223 0.033 0.000 2.418 48 L HA 0.501 4.840 4.340 -0.001 0.000 0.274 48 L C 0.655 177.532 176.870 0.011 0.000 1.135 48 L CA 1.452 56.306 54.840 0.024 0.000 0.870 48 L CB 0.423 42.490 42.059 0.013 0.000 1.154 48 L HN 0.924 nan 8.230 nan 0.000 0.462 49 G N 3.937 112.736 108.800 -0.002 0.000 2.255 49 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.216 49 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.216 49 G C -1.184 173.731 174.900 0.026 0.000 1.307 49 G CA -0.751 44.331 45.100 -0.030 0.000 1.162 49 G HN 0.612 nan 8.290 nan 0.000 0.494 50 K N 0.141 120.569 120.400 0.047 0.000 2.087 50 K HA 0.579 4.898 4.320 -0.001 0.000 0.255 50 K C 1.725 178.455 176.600 0.217 0.000 0.988 50 K CA -0.285 56.103 56.287 0.168 0.000 0.915 50 K CB 1.481 34.029 32.500 0.080 0.000 1.043 50 K HN 0.380 nan 8.250 nan 0.000 0.457 51 V N 1.315 121.393 119.914 0.274 0.000 2.469 51 V HA -0.276 3.844 4.120 -0.001 0.000 0.251 51 V C 2.448 178.580 176.094 0.064 0.000 1.064 51 V CA 1.974 64.323 62.300 0.082 0.000 1.066 51 V CB -0.481 31.325 31.823 -0.029 0.000 0.667 51 V HN 0.714 nan 8.190 nan 0.000 0.461 52 Q N -0.180 119.665 119.800 0.075 0.000 2.124 52 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 52 Q C 2.086 178.111 176.000 0.042 0.000 0.977 52 Q CA 2.095 57.927 55.803 0.047 0.000 0.850 52 Q CB -0.469 28.294 28.738 0.042 0.000 0.901 52 Q HN 0.628 nan 8.270 nan 0.000 0.429 53 M N -1.013 118.616 119.600 0.049 0.000 2.117 53 M HA -0.131 4.348 4.480 -0.001 0.000 0.262 53 M C 1.635 177.962 176.300 0.046 0.000 1.065 53 M CA 1.224 56.550 55.300 0.042 0.000 1.114 53 M CB -0.090 32.534 32.600 0.040 0.000 1.361 53 M HN 0.425 nan 8.290 nan 0.000 0.408 54 L N 0.320 121.573 121.223 0.049 0.000 2.093 54 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 54 L C 2.379 179.273 176.870 0.041 0.000 1.085 54 L CA 2.070 56.935 54.840 0.043 0.000 0.755 54 L CB -0.888 41.192 42.059 0.034 0.000 0.904 54 L HN 0.292 nan 8.230 nan 0.000 0.435 55 A N -1.183 121.656 122.820 0.033 0.000 1.930 55 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 55 A C 2.170 179.772 177.584 0.030 0.000 1.175 55 A CA 1.642 53.695 52.037 0.026 0.000 0.627 55 A CB -0.499 18.513 19.000 0.019 0.000 0.815 55 A HN 0.633 nan 8.150 nan 0.000 0.443 56 Q N -0.549 119.270 119.800 0.032 0.000 2.084 56 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 56 Q C 2.406 178.431 176.000 0.041 0.000 0.978 56 Q CA 1.443 57.263 55.803 0.027 0.000 0.844 56 Q CB -0.400 28.352 28.738 0.024 0.000 0.898 56 Q HN 0.675 nan 8.270 nan 0.000 0.426 57 A N 1.056 123.921 122.820 0.076 0.000 1.933 57 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 57 A C 2.275 179.996 177.584 0.228 0.000 1.175 57 A CA 1.484 53.618 52.037 0.161 0.000 0.628 57 A CB -0.697 18.404 19.000 0.170 0.000 0.814 57 A HN 0.394 nan 8.150 nan 0.000 0.444 58 A N -0.540 122.356 122.820 0.126 0.000 2.015 58 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 58 A C 1.822 179.435 177.584 0.048 0.000 1.163 58 A CA 1.820 53.917 52.037 0.100 0.000 0.646 58 A CB -0.361 18.665 19.000 0.043 0.000 0.806 58 A HN 0.450 nan 8.150 nan 0.000 0.448 59 E N 0.084 120.294 120.200 0.018 0.000 2.338 59 E HA -0.093 4.257 4.350 -0.001 0.000 0.197 59 E C 1.686 178.249 176.600 -0.061 0.000 1.007 59 E CA 1.148 57.537 56.400 -0.017 0.000 0.849 59 E CB -0.063 29.630 29.700 -0.013 0.000 0.774 59 E HN 0.789 nan 8.360 nan 0.000 0.506 60 E N -1.298 118.828 120.200 -0.125 0.000 2.364 60 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 60 E C 0.018 176.378 176.600 -0.401 0.000 0.990 60 E CA 0.314 56.539 56.400 -0.291 0.000 0.886 60 E CB 0.277 29.720 29.700 -0.429 0.000 0.866 60 E HN 0.376 nan 8.360 nan 0.000 0.493 61 H N 0.414 119.472 119.070 -0.019 0.000 2.412 61 H HA 0.235 4.791 4.556 -0.000 0.000 0.239 61 H C -2.550 172.744 175.328 -0.058 0.000 1.388 61 H CA -2.185 53.848 56.048 -0.024 0.000 1.148 61 H CB -0.074 29.678 29.762 -0.017 0.000 1.637 61 H HN -0.048 nan 8.280 nan 0.000 0.542 62 P HA -0.111 nan 4.420 nan 0.000 0.255 62 P C -0.537 176.596 177.300 -0.279 0.000 1.173 62 P CA 0.290 63.307 63.100 -0.139 0.000 0.780 62 P CB 0.352 31.969 31.700 -0.138 0.000 0.758 63 L N 5.547 126.630 121.223 -0.233 0.000 2.278 63 L HA 0.230 4.569 4.340 -0.001 0.000 0.287 63 L C 0.971 177.673 176.870 -0.280 0.000 1.072 63 L CA 0.176 54.910 54.840 -0.178 0.000 0.819 63 L CB -0.065 41.960 42.059 -0.057 0.000 1.176 63 L HN 0.407 nan 8.230 nan 0.000 0.435 64 H N 2.376 121.478 119.070 0.052 0.000 2.463 64 H HA 0.844 5.400 4.556 -0.001 0.000 0.332 64 H C 0.310 175.670 175.328 0.054 0.000 1.127 64 H CA -0.437 55.641 56.048 0.050 0.000 1.238 64 H CB 2.110 31.902 29.762 0.049 0.000 1.478 64 H HN 0.710 nan 8.280 nan 0.000 0.499 65 G N -0.189 108.715 108.800 0.173 0.000 2.318 65 G HA2 0.152 4.111 3.960 -0.001 0.000 0.302 65 G HA3 0.152 4.111 3.960 -0.001 0.000 0.302 65 G C 0.332 175.279 174.900 0.079 0.000 1.633 65 G CA -0.244 44.922 45.100 0.110 0.000 0.965 65 G HN 0.714 nan 8.290 nan 0.000 0.698 66 G N -0.715 108.118 108.800 0.055 0.000 3.088 66 G HA2 0.444 4.403 3.960 -0.001 0.000 0.217 66 G HA3 0.444 4.403 3.960 -0.001 0.000 0.217 66 G C 0.418 175.330 174.900 0.019 0.000 1.159 66 G CA 1.038 46.160 45.100 0.036 0.000 0.760 66 G HN 0.873 nan 8.290 nan 0.000 0.550 67 T N 0.001 114.571 114.554 0.026 0.000 2.841 67 T HA 0.665 5.014 4.350 -0.001 0.000 0.285 67 T C -0.145 174.576 174.700 0.035 0.000 0.991 67 T CA -0.104 62.007 62.100 0.019 0.000 0.966 67 T CB 2.004 70.882 68.868 0.016 0.000 0.962 67 T HN 0.368 nan 8.240 nan 0.000 0.438 68 G N 2.003 110.828 108.800 0.042 0.000 2.646 68 G HA2 0.718 4.678 3.960 -0.001 0.000 0.291 68 G HA3 0.718 4.678 3.960 -0.001 0.000 0.291 68 G C -1.638 173.299 174.900 0.062 0.000 1.445 68 G CA -0.850 44.281 45.100 0.051 0.000 0.814 68 G HN 0.920 nan 8.290 nan 0.000 0.495 69 I N -2.208 118.400 120.570 0.062 0.000 2.865 69 I HA 0.959 5.129 4.170 -0.001 0.000 0.302 69 I C -0.291 175.873 176.117 0.077 0.000 1.140 69 I CA -1.446 59.900 61.300 0.077 0.000 1.021 69 I CB 2.210 40.257 38.000 0.078 0.000 1.233 69 I HN 1.035 nan 8.210 nan 0.000 0.427 70 A N 2.633 125.510 122.820 0.095 0.000 2.594 70 A HA 0.821 5.141 4.320 -0.001 0.000 0.291 70 A C -1.699 175.972 177.584 0.145 0.000 1.105 70 A CA -0.441 51.651 52.037 0.092 0.000 0.694 70 A CB 1.902 20.932 19.000 0.050 0.000 1.291 70 A HN 1.010 nan 8.150 nan 0.000 0.410 71 H N 0.320 119.373 119.070 -0.028 0.000 3.085 71 H HA 0.541 5.096 4.556 -0.001 0.000 0.356 71 H C -1.490 173.767 175.328 -0.119 0.000 1.178 71 H CA 0.401 56.411 56.048 -0.064 0.000 1.214 71 H CB 2.018 31.752 29.762 -0.046 0.000 1.881 71 H HN 0.924 nan 8.280 nan 0.000 0.538 72 T N 2.232 116.436 114.554 -0.585 0.000 2.823 72 T HA 0.469 4.819 4.350 -0.001 0.000 0.279 72 T C 0.113 174.382 174.700 -0.718 0.000 0.998 72 T CA -1.015 60.779 62.100 -0.510 0.000 0.994 72 T CB 2.201 70.720 68.868 -0.582 0.000 0.960 72 T HN 0.526 nan 8.240 nan 0.000 0.448 73 R N 1.944 122.297 120.500 -0.245 0.000 2.474 73 R HA 0.431 4.771 4.340 -0.001 0.000 0.295 73 R C -1.426 174.951 176.300 0.127 0.000 0.980 73 R CA -0.924 55.133 56.100 -0.071 0.000 0.934 73 R CB 0.995 31.362 30.300 0.112 0.000 1.101 73 R HN 0.768 nan 8.270 nan 0.000 0.469 74 W N 4.821 126.101 121.300 -0.034 0.000 2.391 74 W HA 0.453 5.114 4.660 0.001 0.000 0.312 74 W C -1.196 175.343 176.519 0.033 0.000 1.003 74 W CA -1.233 56.114 57.345 0.003 0.000 1.375 74 W CB 0.873 30.322 29.460 -0.018 0.000 1.253 74 W HN 0.745 nan 8.180 nan 0.000 0.416 75 A N 3.614 126.645 122.820 0.351 0.000 2.546 75 A HA 0.309 4.628 4.320 -0.001 0.000 0.243 75 A C 1.129 178.898 177.584 0.308 0.000 1.063 75 A CA 1.237 53.443 52.037 0.280 0.000 0.757 75 A CB 0.302 19.401 19.000 0.166 0.000 0.991 75 A HN 0.748 nan 8.150 nan 0.000 0.503 76 T N -0.677 114.032 114.554 0.258 0.000 2.989 76 T HA 0.225 4.575 4.350 -0.001 0.000 0.250 76 T C 0.218 174.924 174.700 0.011 0.000 0.981 76 T CA 0.532 62.741 62.100 0.182 0.000 0.980 76 T CB -0.078 68.950 68.868 0.267 0.000 1.133 76 T HN 0.641 nan 8.240 nan 0.000 0.489 77 H N 1.023 120.119 119.070 0.044 0.000 2.887 77 H HA 0.665 5.221 4.556 -0.001 0.000 0.300 77 H C 0.366 175.702 175.328 0.013 0.000 1.038 77 H CA 0.003 56.039 56.048 -0.020 0.000 1.352 77 H CB 0.947 30.622 29.762 -0.144 0.000 1.473 77 H HN 0.794 nan 8.280 nan 0.000 0.503 78 G N 2.510 111.353 108.800 0.071 0.000 2.911 78 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.686 78 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.686 78 G C -0.277 174.672 174.900 0.081 0.000 1.136 78 G CA -0.686 44.461 45.100 0.078 0.000 0.764 78 G HN 0.741 nan 8.290 nan 0.000 0.626 79 E N 1.934 122.171 120.200 0.061 0.000 2.408 79 E HA 0.434 4.784 4.350 -0.001 0.000 0.259 79 E C -2.303 174.337 176.600 0.065 0.000 1.110 79 E CA -1.537 54.894 56.400 0.051 0.000 0.929 79 E CB 0.664 30.385 29.700 0.034 0.000 0.971 79 E HN 0.222 nan 8.360 nan 0.000 0.438 80 P HA -0.010 nan 4.420 nan 0.000 0.262 80 P C -1.059 176.267 177.300 0.043 0.000 1.199 80 P CA 0.498 63.625 63.100 0.045 0.000 0.763 80 P CB 0.660 32.360 31.700 -0.001 0.000 0.790 81 S N 0.654 116.392 115.700 0.063 0.000 2.595 81 S HA 0.213 4.682 4.470 -0.001 0.000 0.270 81 S C 0.763 175.402 174.600 0.065 0.000 1.145 81 S CA -0.790 57.442 58.200 0.054 0.000 0.825 81 S CB 1.282 64.516 63.200 0.058 0.000 1.107 81 S HN 0.378 nan 8.310 nan 0.000 0.461 82 E N 0.305 120.534 120.200 0.048 0.000 2.106 82 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 82 E C 1.529 178.158 176.600 0.049 0.000 0.984 82 E CA 1.450 57.874 56.400 0.041 0.000 0.806 82 E CB -0.191 29.524 29.700 0.025 0.000 0.750 82 E HN 0.515 nan 8.360 nan 0.000 0.458 83 V N 1.879 121.832 119.914 0.065 0.000 2.392 83 V HA -0.237 3.883 4.120 -0.001 0.000 0.249 83 V C 1.716 177.908 176.094 0.164 0.000 1.059 83 V CA 1.792 64.145 62.300 0.090 0.000 1.051 83 V CB -0.450 31.426 31.823 0.089 0.000 0.658 83 V HN 0.330 nan 8.190 nan 0.000 0.455 84 N N -0.223 118.585 118.700 0.181 0.000 2.422 84 N HA 0.179 4.918 4.740 -0.001 0.000 0.181 84 N C 0.705 176.422 175.510 0.345 0.000 1.080 84 N CA 0.630 53.855 53.050 0.292 0.000 0.893 84 N CB -0.044 38.571 38.487 0.213 0.000 0.973 84 N HN 0.479 nan 8.380 nan 0.000 0.456 85 A N 0.634 123.560 122.820 0.176 0.000 2.466 85 A HA 0.128 4.447 4.320 -0.001 0.000 0.238 85 A C -0.062 177.520 177.584 -0.003 0.000 1.074 85 A CA 0.027 52.164 52.037 0.167 0.000 0.774 85 A CB -0.030 19.023 19.000 0.090 0.000 1.015 85 A HN 0.345 nan 8.150 nan 0.000 0.498 86 H N 0.694 119.669 119.070 -0.157 0.000 2.502 86 H HA 0.391 4.946 4.556 -0.001 0.000 0.338 86 H C -2.437 172.790 175.328 -0.170 0.000 1.155 86 H CA -2.121 53.726 56.048 -0.335 0.000 1.237 86 H CB 1.166 30.677 29.762 -0.418 0.000 1.534 86 H HN 0.417 nan 8.280 nan 0.000 0.523 87 P HA 0.115 nan 4.420 nan 0.000 0.286 87 P C -0.558 176.559 177.300 -0.305 0.000 1.261 87 P CA -0.215 62.834 63.100 -0.086 0.000 0.821 87 P CB 0.957 32.633 31.700 -0.039 0.000 1.013 88 H N -0.087 118.886 119.070 -0.162 0.000 2.483 88 H HA 0.471 5.027 4.556 -0.000 0.000 0.338 88 H C -0.033 175.182 175.328 -0.189 0.000 1.152 88 H CA -0.469 55.462 56.048 -0.196 0.000 1.264 88 H CB 1.595 31.176 29.762 -0.302 0.000 1.510 88 H HN 0.170 nan 8.280 nan 0.000 0.530 89 V N -0.746 119.131 119.914 -0.062 0.000 3.001 89 V HA 0.621 4.741 4.120 -0.001 0.000 0.314 89 V C -0.091 175.897 176.094 -0.176 0.000 1.099 89 V CA -0.816 61.422 62.300 -0.104 0.000 0.989 89 V CB 2.114 33.904 31.823 -0.055 0.000 1.040 89 V HN 0.662 nan 8.190 nan 0.000 0.434 90 S N 1.274 116.877 115.700 -0.161 0.000 2.383 90 S HA 0.450 4.920 4.470 -0.001 0.000 0.196 90 S C 0.017 174.553 174.600 -0.108 0.000 1.364 90 S CA 0.271 58.426 58.200 -0.076 0.000 1.212 90 S CB -0.423 62.721 63.200 -0.093 0.000 1.171 90 S HN 1.155 nan 8.310 nan 0.000 0.456 91 E N 1.895 122.078 120.200 -0.030 0.000 3.171 91 E HA -0.313 4.037 4.350 -0.001 0.000 0.412 91 E C 0.207 176.780 176.600 -0.044 0.000 1.516 91 E CA 2.121 58.511 56.400 -0.017 0.000 1.196 91 E CB -1.194 28.512 29.700 0.011 0.000 1.522 91 E HN 0.947 nan 8.360 nan 0.000 0.487 92 H N 0.686 119.771 119.070 0.024 0.000 2.553 92 H HA 0.253 4.808 4.556 -0.001 0.000 0.265 92 H C 0.919 176.248 175.328 0.001 0.000 0.964 92 H CA 0.192 56.240 56.048 0.001 0.000 1.156 92 H CB 0.229 29.979 29.762 -0.020 0.000 1.411 92 H HN 0.082 nan 8.280 nan 0.000 0.558 93 I N 2.845 123.254 120.570 -0.269 0.000 2.395 93 I HA 0.150 4.319 4.170 -0.001 0.000 0.289 93 I C 0.048 176.109 176.117 -0.094 0.000 1.023 93 I CA -0.672 60.549 61.300 -0.131 0.000 1.350 93 I CB 1.646 39.536 38.000 -0.183 0.000 1.409 93 I HN -0.115 nan 8.210 nan 0.000 0.507 94 V N 7.113 127.001 119.914 -0.045 0.000 2.638 94 V HA 0.566 4.686 4.120 -0.001 0.000 0.306 94 V C -0.201 175.876 176.094 -0.029 0.000 1.052 94 V CA -0.655 61.621 62.300 -0.039 0.000 0.885 94 V CB 2.593 34.410 31.823 -0.010 0.000 0.999 94 V HN 0.450 nan 8.190 nan 0.000 0.424 95 V N 4.590 124.479 119.914 -0.041 0.000 2.789 95 V HA 0.720 4.840 4.120 -0.001 0.000 0.311 95 V C -0.465 175.628 176.094 -0.001 0.000 1.073 95 V CA -0.697 61.588 62.300 -0.025 0.000 0.921 95 V CB 2.390 34.166 31.823 -0.079 0.000 1.009 95 V HN 0.797 nan 8.190 nan 0.000 0.426 96 V N 0.460 120.414 119.914 0.066 0.000 2.864 96 V HA 0.755 4.874 4.120 -0.001 0.000 0.314 96 V C -0.684 175.556 176.094 0.244 0.000 1.073 96 V CA -0.483 61.895 62.300 0.129 0.000 0.956 96 V CB 1.905 33.814 31.823 0.144 0.000 1.023 96 V HN 1.097 nan 8.190 nan 0.000 0.435 97 H N 2.323 121.506 119.070 0.188 0.000 3.026 97 H HA 0.510 5.066 4.556 -0.001 0.000 0.352 97 H C -1.742 173.785 175.328 0.331 0.000 1.090 97 H CA -0.690 55.488 56.048 0.216 0.000 1.268 97 H CB 2.261 32.086 29.762 0.105 0.000 1.816 97 H HN 0.794 nan 8.280 nan 0.000 0.518 98 N N 2.032 120.755 118.700 0.037 0.000 2.399 98 N HA 0.519 5.258 4.740 -0.001 0.000 0.295 98 N C 0.394 175.766 175.510 -0.231 0.000 1.048 98 N CA 0.979 53.981 53.050 -0.080 0.000 0.886 98 N CB 1.956 40.467 38.487 0.041 0.000 1.185 98 N HN 1.074 nan 8.380 nan 0.000 0.487 99 G N 0.680 109.337 108.800 -0.237 0.000 2.428 99 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.202 99 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.202 99 G C -1.225 173.666 174.900 -0.016 0.000 1.247 99 G CA -0.750 44.324 45.100 -0.045 0.000 1.020 99 G HN 0.487 nan 8.290 nan 0.000 0.529 100 I N 0.342 121.035 120.570 0.205 0.000 2.619 100 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 100 I C -0.497 175.722 176.117 0.171 0.000 1.100 100 I CA -0.958 60.438 61.300 0.160 0.000 1.043 100 I CB 2.047 40.129 38.000 0.136 0.000 1.239 100 I HN 0.354 nan 8.210 nan 0.000 0.420 101 I N 5.375 125.945 120.570 0.001 0.000 2.287 101 I HA 0.190 4.360 4.170 -0.001 0.000 0.290 101 I C 1.271 177.413 176.117 0.041 0.000 1.069 101 I CA 0.108 61.360 61.300 -0.080 0.000 1.237 101 I CB 0.584 38.435 38.000 -0.249 0.000 1.418 101 I HN 0.737 nan 8.210 nan 0.000 0.481 102 E N 3.883 124.134 120.200 0.084 0.000 2.153 102 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 102 E C 0.787 177.417 176.600 0.050 0.000 0.988 102 E CA 1.050 57.520 56.400 0.116 0.000 0.811 102 E CB 0.133 29.888 29.700 0.091 0.000 0.746 102 E HN 0.628 nan 8.360 nan 0.000 0.466 103 N N 0.867 119.562 118.700 -0.009 0.000 2.378 103 N HA -0.068 4.672 4.740 -0.001 0.000 0.243 103 N C 1.031 176.455 175.510 -0.144 0.000 1.137 103 N CA 0.087 53.082 53.050 -0.092 0.000 0.862 103 N CB -0.435 38.017 38.487 -0.059 0.000 1.116 103 N HN 0.372 nan 8.380 nan 0.000 0.499 104 H N -0.319 118.694 119.070 -0.095 0.000 2.423 104 H HA 0.040 4.596 4.556 -0.000 0.000 0.297 104 H C 0.658 175.910 175.328 -0.127 0.000 1.075 104 H CA 0.842 56.813 56.048 -0.128 0.000 1.342 104 H CB 0.068 29.736 29.762 -0.156 0.000 1.395 104 H HN 0.317 nan 8.280 nan 0.000 0.530 105 E N 1.370 121.170 120.200 -0.666 0.000 2.017 105 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 105 E C -0.315 176.148 176.600 -0.227 0.000 0.997 105 E CA 1.077 57.245 56.400 -0.387 0.000 0.804 105 E CB -0.711 28.755 29.700 -0.389 0.000 0.757 105 E HN 0.473 nan 8.360 nan 0.000 0.448 106 P HA -0.180 nan 4.420 nan 0.000 0.216 106 P C 1.393 178.619 177.300 -0.123 0.000 1.153 106 P CA 1.254 64.273 63.100 -0.135 0.000 0.858 106 P CB -0.048 31.586 31.700 -0.111 0.000 0.789 107 L N -1.185 119.967 121.223 -0.117 0.000 2.093 107 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 107 L C 2.851 179.667 176.870 -0.090 0.000 1.085 107 L CA 1.343 56.129 54.840 -0.091 0.000 0.755 107 L CB -0.639 41.379 42.059 -0.068 0.000 0.904 107 L HN -0.095 nan 8.230 nan 0.000 0.435 108 R N 0.212 120.611 120.500 -0.168 0.000 2.073 108 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 108 R C 2.246 178.390 176.300 -0.259 0.000 1.134 108 R CA 1.438 57.308 56.100 -0.383 0.000 0.952 108 R CB 0.012 29.953 30.300 -0.600 0.000 0.850 108 R HN 0.266 nan 8.270 nan 0.000 0.433 109 E N 0.597 120.683 120.200 -0.189 0.000 2.077 109 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 109 E C 1.752 178.301 176.600 -0.085 0.000 0.989 109 E CA 1.356 57.681 56.400 -0.124 0.000 0.800 109 E CB -0.270 29.364 29.700 -0.109 0.000 0.746 109 E HN 0.549 nan 8.360 nan 0.000 0.452 110 E N 0.675 120.818 120.200 -0.094 0.000 2.058 110 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 110 E C 2.191 178.728 176.600 -0.106 0.000 0.997 110 E CA 0.971 57.306 56.400 -0.108 0.000 0.801 110 E CB -0.073 29.551 29.700 -0.125 0.000 0.746 110 E HN 0.174 nan 8.360 nan 0.000 0.450 111 L N 0.326 121.532 121.223 -0.027 0.000 2.179 111 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 111 L C 2.579 179.578 176.870 0.215 0.000 1.096 111 L CA 0.816 55.705 54.840 0.082 0.000 0.779 111 L CB -0.190 41.962 42.059 0.155 0.000 0.922 111 L HN 0.031 nan 8.230 nan 0.000 0.443 112 K N 0.343 120.860 120.400 0.195 0.000 2.032 112 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 112 K C 2.256 178.880 176.600 0.040 0.000 1.048 112 K CA 1.555 57.932 56.287 0.150 0.000 0.927 112 K CB -0.346 32.193 32.500 0.065 0.000 0.712 112 K HN 0.287 nan 8.250 nan 0.000 0.441 113 A N 1.403 124.216 122.820 -0.011 0.000 1.940 113 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 113 A C 1.934 179.479 177.584 -0.065 0.000 1.176 113 A CA 1.461 53.472 52.037 -0.043 0.000 0.631 113 A CB -0.389 18.574 19.000 -0.062 0.000 0.814 113 A HN 0.237 nan 8.150 nan 0.000 0.446 114 R N -1.751 118.693 120.500 -0.093 0.000 2.323 114 R HA 0.185 4.525 4.340 -0.001 0.000 0.198 114 R C 1.241 177.461 176.300 -0.134 0.000 0.988 114 R CA 0.617 56.625 56.100 -0.153 0.000 1.041 114 R CB -0.022 30.050 30.300 -0.378 0.000 0.926 114 R HN 0.710 nan 8.270 nan 0.000 0.476 115 G N -1.180 107.551 108.800 -0.115 0.000 2.205 115 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.180 115 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.180 115 G C -0.347 174.366 174.900 -0.312 0.000 1.004 115 G CA -0.723 44.254 45.100 -0.204 0.000 0.670 115 G HN 0.182 nan 8.290 nan 0.000 0.496 116 Y N 1.558 121.776 120.300 -0.138 0.000 2.304 116 Y HA 0.560 5.110 4.550 -0.001 0.000 0.327 116 Y C 1.098 176.858 175.900 -0.234 0.000 1.209 116 Y CA 0.404 58.301 58.100 -0.338 0.000 1.299 116 Y CB 1.291 39.349 38.460 -0.670 0.000 1.249 116 Y HN -0.004 nan 8.280 nan 0.000 0.519 117 T N 4.636 119.102 114.554 -0.147 0.000 2.767 117 T HA 0.367 4.717 4.350 -0.001 0.000 0.284 117 T C -0.886 173.789 174.700 -0.042 0.000 0.973 117 T CA -0.537 61.560 62.100 -0.006 0.000 0.996 117 T CB -0.103 68.767 68.868 0.004 0.000 0.927 117 T HN 0.192 nan 8.240 nan 0.000 0.456 118 F N 2.969 122.965 119.950 0.076 0.000 2.411 118 F HA 0.274 4.800 4.527 -0.001 0.000 0.355 118 F C 1.420 177.277 175.800 0.096 0.000 1.117 118 F CA -0.826 57.256 58.000 0.136 0.000 1.139 118 F CB 1.051 40.102 39.000 0.084 0.000 1.120 118 F HN 0.410 nan 8.300 nan 0.000 0.493 119 V N -0.375 119.655 119.914 0.194 0.000 3.354 119 V HA 0.140 4.260 4.120 -0.001 0.000 0.258 119 V C 0.662 176.843 176.094 0.145 0.000 1.159 119 V CA 0.709 63.095 62.300 0.144 0.000 1.125 119 V CB -0.394 31.494 31.823 0.110 0.000 0.774 119 V HN 0.592 nan 8.190 nan 0.000 0.464 120 S N 0.873 116.667 115.700 0.156 0.000 2.689 120 S HA 0.465 4.935 4.470 -0.001 0.000 0.306 120 S C 0.386 175.051 174.600 0.108 0.000 1.104 120 S CA -0.111 58.163 58.200 0.124 0.000 0.973 120 S CB 1.725 64.976 63.200 0.086 0.000 1.121 120 S HN 0.568 nan 8.310 nan 0.000 0.523 121 E N 0.263 120.511 120.200 0.079 0.000 2.419 121 E HA 0.127 4.476 4.350 -0.001 0.000 0.190 121 E C 0.251 176.865 176.600 0.024 0.000 1.040 121 E CA -0.280 56.154 56.400 0.055 0.000 0.900 121 E CB -0.326 29.409 29.700 0.057 0.000 1.054 121 E HN 0.715 nan 8.360 nan 0.000 0.462 122 T N -0.375 114.163 114.554 -0.025 0.000 2.899 122 T HA 0.046 4.395 4.350 -0.001 0.000 0.284 122 T C 0.986 175.588 174.700 -0.163 0.000 1.004 122 T CA -0.394 61.667 62.100 -0.066 0.000 1.043 122 T CB 1.589 70.373 68.868 -0.140 0.000 1.013 122 T HN 0.015 nan 8.240 nan 0.000 0.518 123 D N 1.120 121.356 120.400 -0.274 0.000 2.144 123 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 123 D C 1.701 177.850 176.300 -0.252 0.000 0.978 123 D CA 1.152 54.926 54.000 -0.376 0.000 0.833 123 D CB -1.314 39.068 40.800 -0.698 0.000 0.961 123 D HN 0.590 nan 8.370 nan 0.000 0.470 124 T N 1.016 115.444 114.554 -0.209 0.000 2.685 124 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 124 T C 1.692 176.156 174.700 -0.393 0.000 1.034 124 T CA 1.825 63.755 62.100 -0.283 0.000 1.149 124 T CB -0.379 68.314 68.868 -0.293 0.000 0.860 124 T HN 0.402 nan 8.240 nan 0.000 0.449 125 E N 0.720 120.648 120.200 -0.454 0.000 2.204 125 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 125 E C 2.328 178.773 176.600 -0.259 0.000 0.990 125 E CA 1.131 57.263 56.400 -0.447 0.000 0.821 125 E CB -0.135 29.341 29.700 -0.373 0.000 0.750 125 E HN 0.525 nan 8.360 nan 0.000 0.477 126 V N -0.760 119.156 119.914 0.004 0.000 2.407 126 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 126 V C 2.082 178.095 176.094 -0.134 0.000 1.055 126 V CA 1.584 63.939 62.300 0.091 0.000 1.049 126 V CB -0.601 31.269 31.823 0.078 0.000 0.662 126 V HN 0.236 nan 8.190 nan 0.000 0.455 127 I N 1.297 121.719 120.570 -0.245 0.000 2.179 127 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 127 I C 3.018 178.997 176.117 -0.230 0.000 1.088 127 I CA 1.755 62.902 61.300 -0.255 0.000 1.357 127 I CB -0.819 36.984 38.000 -0.327 0.000 1.051 127 I HN 0.406 nan 8.210 nan 0.000 0.409 128 A N 0.364 123.000 122.820 -0.307 0.000 1.877 128 A HA -0.241 4.079 4.320 -0.001 0.000 0.216 128 A C 2.217 179.590 177.584 -0.351 0.000 1.186 128 A CA 1.688 53.527 52.037 -0.330 0.000 0.620 128 A CB -0.923 17.824 19.000 -0.422 0.000 0.822 128 A HN 0.410 nan 8.150 nan 0.000 0.443 129 H N -1.053 117.784 119.070 -0.388 0.000 2.387 129 H HA -0.080 4.476 4.556 -0.001 0.000 0.299 129 H C 2.037 177.052 175.328 -0.522 0.000 1.090 129 H CA 1.635 57.278 56.048 -0.675 0.000 1.332 129 H CB -0.568 28.621 29.762 -0.955 0.000 1.386 129 H HN 0.422 nan 8.280 nan 0.000 0.516 130 L N 0.476 121.597 121.223 -0.170 0.000 2.027 130 L HA -0.106 4.233 4.340 -0.001 0.000 0.206 130 L C 2.323 179.220 176.870 0.044 0.000 1.074 130 L CA 1.108 55.923 54.840 -0.041 0.000 0.745 130 L CB -0.685 41.348 42.059 -0.043 0.000 0.898 130 L HN -0.034 nan 8.230 nan 0.000 0.433 131 V N 0.604 120.504 119.914 -0.024 0.000 2.407 131 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 131 V C 2.558 178.670 176.094 0.029 0.000 1.055 131 V CA 1.887 64.190 62.300 0.005 0.000 1.049 131 V CB -1.109 30.698 31.823 -0.026 0.000 0.662 131 V HN 0.651 nan 8.190 nan 0.000 0.455 132 N N -0.379 118.320 118.700 -0.001 0.000 2.084 132 N HA -0.253 4.486 4.740 -0.001 0.000 0.190 132 N C 1.959 177.582 175.510 0.188 0.000 1.030 132 N CA 2.061 55.141 53.050 0.051 0.000 0.849 132 N CB -0.274 38.231 38.487 0.030 0.000 1.012 132 N HN 0.746 nan 8.380 nan 0.000 0.423 133 W N 1.859 123.186 121.300 0.044 0.000 2.333 133 W HA -0.160 4.500 4.660 -0.001 0.000 0.316 133 W C 1.556 178.125 176.519 0.084 0.000 1.215 133 W CA 1.202 58.630 57.345 0.137 0.000 1.278 133 W CB -0.131 29.380 29.460 0.085 0.000 1.154 133 W HN 0.099 nan 8.180 nan 0.000 0.486 134 E N 0.823 121.047 120.200 0.040 0.000 2.110 134 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 134 E C 2.313 178.837 176.600 -0.126 0.000 0.988 134 E CA 1.201 57.549 56.400 -0.086 0.000 0.804 134 E CB -0.897 28.834 29.700 0.051 0.000 0.745 134 E HN 0.431 nan 8.360 nan 0.000 0.458 135 L N 0.723 121.921 121.223 -0.042 0.000 2.131 135 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 135 L C 2.359 179.194 176.870 -0.058 0.000 1.092 135 L CA 1.057 55.890 54.840 -0.011 0.000 0.759 135 L CB -0.121 41.992 42.059 0.089 0.000 0.903 135 L HN 0.066 nan 8.230 nan 0.000 0.435 136 K N -0.609 119.718 120.400 -0.122 0.000 2.209 136 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 136 K C 1.862 178.315 176.600 -0.245 0.000 1.048 136 K CA 0.777 56.962 56.287 -0.169 0.000 0.940 136 K CB 0.042 32.408 32.500 -0.224 0.000 0.729 136 K HN 0.308 nan 8.250 nan 0.000 0.451 137 Q N -0.131 119.474 119.800 -0.326 0.000 2.488 137 Q HA 0.049 4.388 4.340 -0.001 0.000 0.211 137 Q C 0.818 176.729 176.000 -0.148 0.000 0.967 137 Q CA 0.739 56.380 55.803 -0.270 0.000 0.926 137 Q CB 0.332 28.897 28.738 -0.287 0.000 0.992 137 Q HN 0.401 nan 8.270 nan 0.000 0.506 138 G N -1.301 107.430 108.800 -0.114 0.000 2.515 138 G HA2 0.357 4.316 3.960 -0.001 0.000 0.686 138 G HA3 0.357 4.316 3.960 -0.001 0.000 0.686 138 G C -0.094 174.768 174.900 -0.063 0.000 1.274 138 G CA -0.383 44.672 45.100 -0.075 0.000 0.874 138 G HN 0.721 nan 8.290 nan 0.000 0.631 139 G N -1.497 107.270 108.800 -0.055 0.000 2.566 139 G HA2 0.511 4.471 3.960 -0.001 0.000 0.599 139 G HA3 0.511 4.471 3.960 -0.001 0.000 0.599 139 G C 0.388 175.251 174.900 -0.062 0.000 1.292 139 G CA 0.594 45.658 45.100 -0.060 0.000 0.922 139 G HN 2.839 nan 8.290 nan 0.000 0.514 140 T N -1.544 112.964 114.554 -0.077 0.000 2.847 140 T HA 0.540 4.889 4.350 -0.001 0.000 0.279 140 T C 1.736 176.404 174.700 -0.054 0.000 0.984 140 T CA 0.400 62.447 62.100 -0.088 0.000 0.988 140 T CB 1.427 70.231 68.868 -0.107 0.000 1.040 140 T HN 1.661 nan 8.240 nan 0.000 0.528 141 L N 0.562 121.764 121.223 -0.035 0.000 2.012 141 L HA -0.026 4.313 4.340 -0.001 0.000 0.210 141 L C 2.914 179.773 176.870 -0.019 0.000 1.073 141 L CA 1.899 56.741 54.840 0.004 0.000 0.748 141 L CB -0.942 41.140 42.059 0.039 0.000 0.891 141 L HN 0.859 nan 8.230 nan 0.000 0.431 142 R N -0.421 120.050 120.500 -0.048 0.000 2.096 142 R HA -0.231 4.109 4.340 -0.001 0.000 0.240 142 R C 2.169 178.406 176.300 -0.105 0.000 1.139 142 R CA 2.188 58.239 56.100 -0.083 0.000 0.952 142 R CB -0.301 29.912 30.300 -0.145 0.000 0.854 142 R HN 0.562 nan 8.270 nan 0.000 0.436 143 E N -0.266 119.869 120.200 -0.108 0.000 2.077 143 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 143 E C 1.986 178.553 176.600 -0.054 0.000 0.989 143 E CA 1.258 57.601 56.400 -0.096 0.000 0.800 143 E CB -0.145 29.502 29.700 -0.089 0.000 0.746 143 E HN 0.496 nan 8.360 nan 0.000 0.452 144 A N 0.826 123.625 122.820 -0.036 0.000 1.902 144 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 144 A C 2.483 180.069 177.584 0.004 0.000 1.181 144 A CA 1.207 53.237 52.037 -0.012 0.000 0.623 144 A CB -0.620 18.380 19.000 -0.000 0.000 0.818 144 A HN 0.127 nan 8.150 nan 0.000 0.443 145 V N -0.053 119.861 119.914 0.001 0.000 2.427 145 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 145 V C 2.511 178.617 176.094 0.021 0.000 1.051 145 V CA 1.767 64.078 62.300 0.018 0.000 1.048 145 V CB -0.701 31.137 31.823 0.026 0.000 0.666 145 V HN 0.564 nan 8.190 nan 0.000 0.456 146 L N -0.642 120.578 121.223 -0.005 0.000 2.131 146 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 146 L C 2.759 179.638 176.870 0.015 0.000 1.092 146 L CA 1.574 56.413 54.840 -0.002 0.000 0.759 146 L CB -0.428 41.602 42.059 -0.048 0.000 0.903 146 L HN 0.249 nan 8.230 nan 0.000 0.435 147 R N -0.781 119.727 120.500 0.013 0.000 2.119 147 R HA -0.015 4.324 4.340 -0.001 0.000 0.222 147 R C 2.382 178.712 176.300 0.049 0.000 1.088 147 R CA 0.986 57.104 56.100 0.030 0.000 0.984 147 R CB -0.243 30.074 30.300 0.029 0.000 0.884 147 R HN 0.317 nan 8.270 nan 0.000 0.447 148 A N 1.613 124.462 122.820 0.048 0.000 1.873 148 A HA -0.123 4.197 4.320 -0.001 0.000 0.215 148 A C 2.009 179.619 177.584 0.044 0.000 1.186 148 A CA 0.992 53.057 52.037 0.046 0.000 0.616 148 A CB -0.314 18.703 19.000 0.030 0.000 0.823 148 A HN 0.046 nan 8.150 nan 0.000 0.442 149 I N 0.367 120.975 120.570 0.064 0.000 2.151 149 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 149 I C -0.530 175.653 176.117 0.111 0.000 1.080 149 I CA 1.450 62.818 61.300 0.113 0.000 1.339 149 I CB -2.425 35.657 38.000 0.137 0.000 1.039 149 I HN 0.185 nan 8.210 nan 0.000 0.409 150 P HA -0.148 nan 4.420 nan 0.000 0.221 150 P C 1.524 178.857 177.300 0.056 0.000 1.145 150 P CA 1.205 64.345 63.100 0.067 0.000 0.795 150 P CB -0.109 31.622 31.700 0.051 0.000 0.775 151 Q N -1.230 118.596 119.800 0.044 0.000 2.389 151 Q HA 0.065 4.405 4.340 -0.001 0.000 0.204 151 Q C 0.450 176.453 176.000 0.006 0.000 0.944 151 Q CA 0.286 56.102 55.803 0.022 0.000 0.908 151 Q CB -0.126 28.621 28.738 0.016 0.000 1.002 151 Q HN 0.320 nan 8.270 nan 0.000 0.493 152 L N 1.105 122.338 121.223 0.016 0.000 2.334 152 L HA 0.390 4.730 4.340 -0.001 0.000 0.277 152 L C -0.020 176.896 176.870 0.077 0.000 1.075 152 L CA -0.450 54.373 54.840 -0.028 0.000 0.804 152 L CB 1.089 43.042 42.059 -0.176 0.000 1.174 152 L HN -0.058 nan 8.230 nan 0.000 0.438 153 R N 1.435 121.969 120.500 0.057 0.000 2.599 153 R HA 0.825 5.164 4.340 -0.001 0.000 0.295 153 R C -0.339 176.058 176.300 0.162 0.000 0.963 153 R CA -0.640 55.531 56.100 0.118 0.000 0.883 153 R CB 2.173 32.509 30.300 0.060 0.000 1.171 153 R HN 0.875 nan 8.270 nan 0.000 0.450 154 G N 0.461 109.409 108.800 0.247 0.000 2.356 154 G HA2 0.350 4.309 3.960 -0.001 0.000 0.300 154 G HA3 0.350 4.309 3.960 -0.001 0.000 0.300 154 G C -1.946 173.135 174.900 0.301 0.000 1.331 154 G CA -0.454 44.811 45.100 0.274 0.000 0.905 154 G HN 0.621 nan 8.290 nan 0.000 0.587 155 A N 0.271 123.235 122.820 0.240 0.000 2.277 155 A HA 0.904 5.224 4.320 -0.001 0.000 0.318 155 A C -0.617 177.095 177.584 0.214 0.000 1.339 155 A CA -0.226 51.880 52.037 0.115 0.000 0.875 155 A CB -0.110 18.927 19.000 0.062 0.000 1.158 155 A HN 2.127 nan 8.150 nan 0.000 0.514 156 Y N -0.304 120.057 120.300 0.101 0.000 2.656 156 Y HA 0.797 5.346 4.550 -0.001 0.000 0.334 156 Y C -0.117 175.867 175.900 0.141 0.000 1.179 156 Y CA -0.913 57.285 58.100 0.163 0.000 1.050 156 Y CB 0.752 39.399 38.460 0.311 0.000 1.308 156 Y HN 0.786 nan 8.280 nan 0.000 0.456 157 G N 0.094 109.085 108.800 0.317 0.000 2.571 157 G HA2 0.553 4.513 3.960 -0.001 0.000 0.304 157 G HA3 0.553 4.513 3.960 -0.001 0.000 0.304 157 G C -1.703 173.431 174.900 0.391 0.000 1.314 157 G CA -0.890 44.352 45.100 0.237 0.000 0.975 157 G HN 0.837 nan 8.290 nan 0.000 0.485 158 T N -0.516 114.228 114.554 0.317 0.000 2.894 158 T HA 0.615 4.965 4.350 -0.001 0.000 0.309 158 T C -1.360 173.447 174.700 0.177 0.000 1.208 158 T CA -0.323 61.939 62.100 0.271 0.000 1.016 158 T CB 1.870 70.883 68.868 0.242 0.000 1.192 158 T HN 0.569 nan 8.240 nan 0.000 0.491 159 V N 4.875 124.877 119.914 0.147 0.000 2.656 159 V HA 0.665 4.784 4.120 -0.001 0.000 0.307 159 V C -0.574 175.569 176.094 0.082 0.000 1.051 159 V CA -0.725 61.641 62.300 0.110 0.000 0.893 159 V CB 1.686 33.574 31.823 0.110 0.000 0.999 159 V HN 0.814 nan 8.190 nan 0.000 0.426 160 I N 5.533 126.142 120.570 0.065 0.000 2.545 160 I HA 0.676 4.845 4.170 -0.001 0.000 0.292 160 I C -0.290 175.855 176.117 0.045 0.000 1.040 160 I CA -0.516 60.809 61.300 0.042 0.000 1.068 160 I CB 2.005 40.025 38.000 0.033 0.000 1.251 160 I HN 0.715 nan 8.210 nan 0.000 0.424 161 M N 2.802 122.425 119.600 0.039 0.000 2.631 161 M HA 0.664 5.143 4.480 -0.001 0.000 0.288 161 M C -1.921 174.415 176.300 0.061 0.000 1.260 161 M CA -0.686 54.645 55.300 0.051 0.000 0.842 161 M CB 2.644 35.272 32.600 0.047 0.000 1.743 161 M HN 0.330 nan 8.290 nan 0.000 0.461 162 D N 0.887 121.341 120.400 0.089 0.000 2.471 162 D HA 0.330 4.969 4.640 -0.001 0.000 0.245 162 D C 0.526 176.874 176.300 0.079 0.000 1.116 162 D CA -0.267 53.812 54.000 0.132 0.000 0.853 162 D CB 1.857 42.777 40.800 0.200 0.000 1.123 162 D HN 0.773 nan 8.370 nan 0.000 0.540 163 S N 3.581 119.322 115.700 0.069 0.000 2.474 163 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 163 S C 1.532 176.095 174.600 -0.061 0.000 0.997 163 S CA 0.447 58.659 58.200 0.020 0.000 0.949 163 S CB -0.041 63.182 63.200 0.039 0.000 0.766 163 S HN 0.492 nan 8.310 nan 0.000 0.517 164 R N 0.229 120.641 120.500 -0.146 0.000 2.236 164 R HA 0.138 4.477 4.340 -0.001 0.000 0.208 164 R C 0.030 176.009 176.300 -0.536 0.000 1.036 164 R CA 0.881 56.748 56.100 -0.389 0.000 1.001 164 R CB -0.076 29.855 30.300 -0.615 0.000 0.896 164 R HN 0.624 nan 8.270 nan 0.000 0.464 165 H N -0.247 118.812 119.070 -0.019 0.000 2.448 165 H HA 0.155 4.711 4.556 -0.001 0.000 0.237 165 H C -2.004 173.318 175.328 -0.010 0.000 1.391 165 H CA -1.754 54.282 56.048 -0.020 0.000 1.477 165 H CB 1.250 31.002 29.762 -0.016 0.000 1.520 165 H HN -0.014 nan 8.280 nan 0.000 0.502 166 P HA -0.062 nan 4.420 nan 0.000 0.252 166 P C 0.021 177.341 177.300 0.033 0.000 1.265 166 P CA 0.474 63.595 63.100 0.036 0.000 0.775 166 P CB 0.118 31.821 31.700 0.006 0.000 1.128 167 D N -2.192 118.236 120.400 0.046 0.000 2.339 167 D HA 0.054 4.693 4.640 -0.001 0.000 0.217 167 D C 0.014 176.323 176.300 0.016 0.000 1.050 167 D CA 0.043 54.056 54.000 0.021 0.000 0.856 167 D CB -0.210 40.601 40.800 0.018 0.000 0.922 167 D HN -0.092 nan 8.370 nan 0.000 0.518 168 T N 0.025 114.597 114.554 0.031 0.000 2.933 168 T HA 0.508 4.858 4.350 -0.001 0.000 0.305 168 T C -0.865 173.856 174.700 0.035 0.000 1.092 168 T CA -0.712 61.403 62.100 0.026 0.000 1.008 168 T CB 1.913 70.797 68.868 0.026 0.000 1.102 168 T HN -0.020 nan 8.240 nan 0.000 0.469 169 L N 2.648 123.889 121.223 0.031 0.000 2.342 169 L HA 0.636 4.976 4.340 -0.001 0.000 0.271 169 L C -0.997 175.905 176.870 0.052 0.000 1.008 169 L CA -1.169 53.696 54.840 0.041 0.000 0.818 169 L CB 1.640 43.720 42.059 0.035 0.000 1.296 169 L HN 0.242 nan 8.230 nan 0.000 0.427 170 L N 2.017 123.275 121.223 0.059 0.000 2.346 170 L HA 0.822 5.162 4.340 -0.001 0.000 0.274 170 L C -0.258 176.660 176.870 0.080 0.000 1.007 170 L CA -0.272 54.610 54.840 0.070 0.000 0.818 170 L CB 1.792 43.887 42.059 0.060 0.000 1.284 170 L HN 0.769 nan 8.230 nan 0.000 0.424 171 A N 2.785 125.661 122.820 0.092 0.000 2.475 171 A HA 0.933 5.252 4.320 -0.001 0.000 0.301 171 A C -1.213 176.436 177.584 0.108 0.000 1.059 171 A CA -0.391 51.706 52.037 0.101 0.000 0.710 171 A CB 1.983 21.039 19.000 0.094 0.000 1.288 171 A HN 0.791 nan 8.150 nan 0.000 0.408 172 A N 1.220 124.112 122.820 0.121 0.000 2.398 172 A HA 0.769 5.089 4.320 -0.001 0.000 0.301 172 A C -0.493 177.131 177.584 0.068 0.000 1.041 172 A CA -0.554 51.548 52.037 0.108 0.000 0.711 172 A CB 1.100 20.192 19.000 0.153 0.000 1.240 172 A HN 0.976 nan 8.150 nan 0.000 0.420 173 R N 1.582 122.090 120.500 0.013 0.000 2.288 173 R HA 0.588 4.928 4.340 -0.001 0.000 0.326 173 R C -0.701 175.513 176.300 -0.143 0.000 0.959 173 R CA 0.087 56.165 56.100 -0.038 0.000 0.834 173 R CB 1.048 31.354 30.300 0.009 0.000 1.157 173 R HN 0.612 nan 8.270 nan 0.000 0.470 174 S N 2.996 118.496 115.700 -0.332 0.000 2.472 174 S HA 0.354 4.824 4.470 -0.001 0.000 0.191 174 S C 0.189 174.544 174.600 -0.409 0.000 1.244 174 S CA 0.268 58.190 58.200 -0.465 0.000 1.227 174 S CB 0.542 63.215 63.200 -0.879 0.000 1.381 174 S HN 1.015 nan 8.310 nan 0.000 0.394 175 G N 0.822 109.507 108.800 -0.191 0.000 2.175 175 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.182 175 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.182 175 G C -0.094 174.773 174.900 -0.055 0.000 1.003 175 G CA 0.121 45.161 45.100 -0.100 0.000 0.666 175 G HN 1.056 nan 8.290 nan 0.000 0.506 176 S N 0.352 116.021 115.700 -0.051 0.000 2.546 176 S HA 0.740 5.210 4.470 -0.001 0.000 0.272 176 S C -3.027 171.581 174.600 0.014 0.000 1.140 176 S CA -0.884 57.313 58.200 -0.005 0.000 0.920 176 S CB 2.252 65.467 63.200 0.025 0.000 1.083 176 S HN 0.059 nan 8.310 nan 0.000 0.476 177 P HA 0.492 nan 4.420 nan 0.000 0.271 177 P C -1.200 176.142 177.300 0.070 0.000 1.218 177 P CA -0.291 62.846 63.100 0.061 0.000 0.780 177 P CB 0.425 32.168 31.700 0.073 0.000 0.901 178 L N 1.653 122.927 121.223 0.086 0.000 2.472 178 L HA 0.647 4.987 4.340 -0.001 0.000 0.260 178 L C -0.921 175.984 176.870 0.058 0.000 0.963 178 L CA -1.026 53.856 54.840 0.072 0.000 0.829 178 L CB 2.547 44.651 42.059 0.076 0.000 1.348 178 L HN 0.106 nan 8.230 nan 0.000 0.408 179 V N 3.906 123.821 119.914 0.002 0.000 2.760 179 V HA 0.564 4.684 4.120 -0.001 0.000 0.309 179 V C -0.672 175.426 176.094 0.007 0.000 1.077 179 V CA -0.328 61.907 62.300 -0.108 0.000 0.910 179 V CB 2.288 33.885 31.823 -0.377 0.000 1.008 179 V HN 0.570 nan 8.190 nan 0.000 0.424 180 I N 5.680 126.266 120.570 0.027 0.000 2.396 180 I HA 0.568 4.737 4.170 -0.001 0.000 0.292 180 I C 0.904 177.114 176.117 0.154 0.000 0.999 180 I CA -0.033 61.320 61.300 0.089 0.000 1.310 180 I CB 1.557 39.586 38.000 0.048 0.000 1.404 180 I HN 0.755 nan 8.210 nan 0.000 0.496 181 G N 6.854 115.767 108.800 0.188 0.000 2.368 181 G HA2 0.633 4.592 3.960 -0.001 0.000 0.320 181 G HA3 0.633 4.592 3.960 -0.001 0.000 0.320 181 G C -0.766 174.181 174.900 0.079 0.000 1.158 181 G CA -0.563 44.572 45.100 0.059 0.000 0.912 181 G HN 0.431 nan 8.290 nan 0.000 0.456 182 L N 2.650 123.823 121.223 -0.084 0.000 2.264 182 L HA 0.606 4.945 4.340 -0.001 0.000 0.289 182 L C 1.022 177.900 176.870 0.013 0.000 1.044 182 L CA -0.522 54.298 54.840 -0.032 0.000 0.807 182 L CB 1.465 43.480 42.059 -0.074 0.000 1.192 182 L HN 0.630 nan 8.230 nan 0.000 0.425 183 G N 3.078 111.917 108.800 0.065 0.000 2.938 183 G HA2 0.640 4.599 3.960 -0.001 0.000 0.258 183 G HA3 0.640 4.599 3.960 -0.001 0.000 0.258 183 G C -0.645 174.271 174.900 0.028 0.000 1.356 183 G CA -0.814 44.354 45.100 0.114 0.000 1.052 183 G HN 0.407 nan 8.290 nan 0.000 0.550 184 M N 1.304 120.926 119.600 0.037 0.000 2.080 184 M HA 0.363 4.842 4.480 -0.001 0.000 0.350 184 M C 0.986 177.284 176.300 -0.003 0.000 1.143 184 M CA 0.428 55.733 55.300 0.008 0.000 1.064 184 M CB 1.131 33.738 32.600 0.012 0.000 1.429 184 M HN 1.081 nan 8.290 nan 0.000 0.418 185 G N 2.507 111.293 108.800 -0.023 0.000 2.153 185 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.252 185 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.252 185 G C -0.293 174.567 174.900 -0.066 0.000 0.994 185 G CA 0.755 45.834 45.100 -0.035 0.000 0.698 185 G HN 0.772 nan 8.290 nan 0.000 0.521 186 E N -1.151 118.987 120.200 -0.104 0.000 2.412 186 E HA 0.686 5.036 4.350 -0.001 0.000 0.279 186 E C -1.246 175.133 176.600 -0.369 0.000 0.984 186 E CA -1.294 54.957 56.400 -0.248 0.000 0.788 186 E CB 1.219 30.756 29.700 -0.271 0.000 1.277 186 E HN 0.037 nan 8.360 nan 0.000 0.455 187 N N 0.297 118.640 118.700 -0.595 0.000 2.455 187 N HA 0.618 5.357 4.740 -0.001 0.000 0.278 187 N C -1.595 173.410 175.510 -0.841 0.000 1.291 187 N CA -0.400 52.341 53.050 -0.515 0.000 0.780 187 N CB 1.637 39.999 38.487 -0.207 0.000 1.520 187 N HN 0.379 nan 8.380 nan 0.000 0.486 188 F N 0.170 120.120 119.950 0.001 0.000 2.643 188 F HA 0.643 5.169 4.527 -0.001 0.000 0.314 188 F C -0.299 175.521 175.800 0.034 0.000 1.096 188 F CA -0.805 57.208 58.000 0.021 0.000 0.953 188 F CB 1.942 40.956 39.000 0.024 0.000 1.345 188 F HN 0.201 nan 8.300 nan 0.000 0.468 189 I N 0.897 121.616 120.570 0.250 0.000 2.802 189 I HA 0.873 5.043 4.170 -0.001 0.000 0.298 189 I C -1.620 174.584 176.117 0.145 0.000 1.176 189 I CA -0.412 60.985 61.300 0.162 0.000 1.025 189 I CB 1.838 39.904 38.000 0.111 0.000 1.243 189 I HN 0.791 nan 8.210 nan 0.000 0.424 190 A N 3.072 125.954 122.820 0.103 0.000 2.599 190 A HA 0.525 4.844 4.320 -0.001 0.000 0.290 190 A C 0.043 177.656 177.584 0.048 0.000 1.101 190 A CA 0.099 52.180 52.037 0.073 0.000 0.674 190 A CB 1.205 20.238 19.000 0.056 0.000 1.277 190 A HN 0.828 nan 8.150 nan 0.000 0.419 191 S N -0.471 115.252 115.700 0.038 0.000 2.562 191 S HA 0.222 4.692 4.470 -0.001 0.000 0.221 191 S C 0.049 174.661 174.600 0.020 0.000 0.975 191 S CA 1.082 59.301 58.200 0.033 0.000 0.918 191 S CB -0.073 63.143 63.200 0.027 0.000 0.772 191 S HN 0.793 nan 8.310 nan 0.000 0.531 192 D N 0.895 121.297 120.400 0.003 0.000 2.966 192 D HA 0.108 4.747 4.640 -0.001 0.000 0.222 192 D C 0.696 176.956 176.300 -0.065 0.000 1.292 192 D CA -0.403 53.596 54.000 -0.001 0.000 0.907 192 D CB 1.709 42.534 40.800 0.043 0.000 1.621 192 D HN 0.234 nan 8.370 nan 0.000 0.557 193 Q N 2.875 122.565 119.800 -0.184 0.000 2.364 193 Q HA -0.065 4.275 4.340 -0.001 0.000 0.209 193 Q C 1.274 177.154 176.000 -0.199 0.000 0.977 193 Q CA 0.869 56.428 55.803 -0.407 0.000 0.885 193 Q CB 0.020 28.182 28.738 -0.959 0.000 0.941 193 Q HN 0.553 nan 8.270 nan 0.000 0.464 194 L N 0.709 121.882 121.223 -0.084 0.000 2.131 194 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 194 L C 2.632 179.503 176.870 0.002 0.000 1.092 194 L CA 0.921 55.746 54.840 -0.025 0.000 0.759 194 L CB -0.598 41.474 42.059 0.022 0.000 0.903 194 L HN 0.394 nan 8.230 nan 0.000 0.435 195 A N -0.318 122.507 122.820 0.008 0.000 2.019 195 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 195 A C 2.095 179.672 177.584 -0.012 0.000 1.164 195 A CA 1.253 53.294 52.037 0.005 0.000 0.644 195 A CB -0.339 18.666 19.000 0.007 0.000 0.805 195 A HN 0.441 nan 8.150 nan 0.000 0.449 196 L N -0.944 120.291 121.223 0.020 0.000 2.616 196 L HA 0.170 4.509 4.340 -0.001 0.000 0.229 196 L C 1.823 178.699 176.870 0.011 0.000 1.110 196 L CA -0.084 54.758 54.840 0.002 0.000 0.884 196 L CB -0.129 42.036 42.059 0.178 0.000 1.115 196 L HN 0.306 nan 8.230 nan 0.000 0.481 197 L N 0.669 121.936 121.223 0.072 0.000 2.129 197 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 197 L C -0.276 176.585 176.870 -0.015 0.000 1.087 197 L CA 1.394 56.279 54.840 0.074 0.000 0.757 197 L CB -1.736 40.360 42.059 0.061 0.000 0.896 197 L HN 0.254 nan 8.230 nan 0.000 0.434 198 P HA -0.139 nan 4.420 nan 0.000 0.221 198 P C 1.457 178.691 177.300 -0.110 0.000 1.145 198 P CA 1.305 64.362 63.100 -0.071 0.000 0.795 198 P CB 0.059 31.715 31.700 -0.074 0.000 0.775 199 V N -7.267 112.529 119.914 -0.196 0.000 3.572 199 V HA 0.334 4.454 4.120 -0.001 0.000 0.260 199 V C 0.628 176.591 176.094 -0.217 0.000 1.324 199 V CA 0.594 62.737 62.300 -0.262 0.000 1.068 199 V CB 0.339 31.826 31.823 -0.560 0.000 0.837 199 V HN 0.046 nan 8.190 nan 0.000 0.450 200 T N -0.135 114.290 114.554 -0.215 0.000 2.840 200 T HA 0.517 4.867 4.350 -0.001 0.000 0.317 200 T C -0.711 173.836 174.700 -0.255 0.000 1.401 200 T CA -0.497 61.474 62.100 -0.216 0.000 1.028 200 T CB 2.064 70.784 68.868 -0.246 0.000 1.317 200 T HN 0.130 nan 8.240 nan 0.000 0.495 201 R N 1.633 121.962 120.500 -0.284 0.000 2.543 201 R HA 0.313 4.652 4.340 -0.001 0.000 0.323 201 R C 0.018 176.060 176.300 -0.430 0.000 1.002 201 R CA -0.104 55.871 56.100 -0.209 0.000 1.106 201 R CB 0.347 30.636 30.300 -0.018 0.000 1.280 201 R HN 0.479 nan 8.270 nan 0.000 0.549 202 R N 0.257 120.324 120.500 -0.721 0.000 2.437 202 R HA 0.520 4.860 4.340 -0.001 0.000 0.310 202 R C -0.994 174.842 176.300 -0.773 0.000 0.955 202 R CA -0.394 55.413 56.100 -0.488 0.000 0.851 202 R CB 1.351 31.506 30.300 -0.242 0.000 1.161 202 R HN -0.209 nan 8.270 nan 0.000 0.446 203 F N 2.146 122.064 119.950 -0.054 0.000 2.588 203 F HA 0.557 5.084 4.527 -0.001 0.000 0.314 203 F C -0.008 175.714 175.800 -0.130 0.000 1.069 203 F CA -0.901 57.010 58.000 -0.148 0.000 0.931 203 F CB 1.714 40.529 39.000 -0.310 0.000 1.260 203 F HN 0.202 nan 8.300 nan 0.000 0.465 204 I N 2.512 123.099 120.570 0.029 0.000 2.418 204 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 204 I C -1.124 174.962 176.117 -0.051 0.000 1.008 204 I CA -0.572 60.747 61.300 0.032 0.000 1.104 204 I CB 1.398 39.420 38.000 0.037 0.000 1.264 204 I HN 0.351 nan 8.210 nan 0.000 0.438 205 F N 6.086 126.088 119.950 0.087 0.000 2.427 205 F HA 0.315 4.842 4.527 -0.001 0.000 0.352 205 F C 0.487 176.311 175.800 0.039 0.000 1.100 205 F CA -0.224 57.809 58.000 0.055 0.000 1.191 205 F CB 0.621 39.638 39.000 0.029 0.000 1.128 205 F HN 0.171 nan 8.300 nan 0.000 0.533 206 L N 4.075 125.404 121.223 0.176 0.000 2.397 206 L HA 0.199 4.538 4.340 -0.001 0.000 0.271 206 L C 0.394 177.336 176.870 0.120 0.000 1.148 206 L CA -0.481 54.428 54.840 0.116 0.000 0.825 206 L CB 0.519 42.628 42.059 0.083 0.000 1.117 206 L HN 0.541 nan 8.230 nan 0.000 0.456 207 E N 1.344 121.591 120.200 0.078 0.000 2.254 207 E HA 0.159 4.509 4.350 -0.001 0.000 0.261 207 E C -0.641 175.975 176.600 0.027 0.000 1.051 207 E CA -0.837 55.593 56.400 0.049 0.000 0.902 207 E CB 1.062 30.783 29.700 0.034 0.000 1.168 207 E HN 0.355 nan 8.360 nan 0.000 0.423 208 E N -0.236 119.969 120.200 0.009 0.000 2.465 208 E HA 0.161 4.511 4.350 -0.001 0.000 0.260 208 E C 0.737 177.333 176.600 -0.006 0.000 0.980 208 E CA 1.261 57.654 56.400 -0.010 0.000 0.927 208 E CB -0.095 29.594 29.700 -0.018 0.000 0.934 208 E HN 0.668 nan 8.360 nan 0.000 0.459 209 G N 3.783 112.572 108.800 -0.017 0.000 2.175 209 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 209 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 209 G C -0.205 174.713 174.900 0.030 0.000 0.982 209 G CA 0.061 45.161 45.100 0.000 0.000 0.641 209 G HN 0.623 nan 8.290 nan 0.000 0.527 210 D N 0.230 120.650 120.400 0.034 0.000 2.345 210 D HA 0.570 5.210 4.640 -0.001 0.000 0.247 210 D C 0.658 177.006 176.300 0.081 0.000 1.108 210 D CA 0.329 54.364 54.000 0.059 0.000 0.894 210 D CB 0.975 41.805 40.800 0.051 0.000 1.203 210 D HN 0.316 nan 8.370 nan 0.000 0.430 211 I N 1.409 122.055 120.570 0.126 0.000 2.447 211 I HA 0.454 4.624 4.170 -0.001 0.000 0.287 211 I C -0.442 175.798 176.117 0.205 0.000 1.023 211 I CA -0.765 60.626 61.300 0.152 0.000 1.083 211 I CB 1.777 39.872 38.000 0.158 0.000 1.245 211 I HN 0.277 nan 8.210 nan 0.000 0.434 212 A N 5.605 128.519 122.820 0.156 0.000 2.330 212 A HA 0.582 4.902 4.320 -0.001 0.000 0.327 212 A C -0.601 177.077 177.584 0.156 0.000 1.155 212 A CA -0.509 51.617 52.037 0.149 0.000 0.803 212 A CB 1.267 20.317 19.000 0.085 0.000 1.208 212 A HN 0.747 nan 8.150 nan 0.000 0.477 213 E N 2.703 123.020 120.200 0.195 0.000 2.133 213 E HA 0.562 4.912 4.350 -0.001 0.000 0.274 213 E C -1.438 175.217 176.600 0.092 0.000 0.930 213 E CA -0.343 56.145 56.400 0.146 0.000 0.770 213 E CB 0.712 30.534 29.700 0.203 0.000 1.104 213 E HN 0.589 nan 8.360 nan 0.000 0.403 214 I N 4.136 124.738 120.570 0.054 0.000 2.406 214 I HA 0.276 4.445 4.170 -0.001 0.000 0.290 214 I C 0.337 176.455 176.117 0.001 0.000 0.999 214 I CA -0.497 60.814 61.300 0.019 0.000 1.124 214 I CB 1.946 39.952 38.000 0.010 0.000 1.289 214 I HN 0.551 nan 8.210 nan 0.000 0.441 215 T N 1.336 115.881 114.554 -0.014 0.000 2.883 215 T HA 0.457 4.807 4.350 -0.001 0.000 0.284 215 T C 1.011 175.674 174.700 -0.061 0.000 1.041 215 T CA -0.795 61.288 62.100 -0.028 0.000 1.007 215 T CB 1.585 70.445 68.868 -0.014 0.000 1.220 215 T HN 0.497 nan 8.240 nan 0.000 0.552 216 R N -0.311 120.149 120.500 -0.066 0.000 2.159 216 R HA 0.034 4.373 4.340 -0.001 0.000 0.237 216 R C 2.122 178.377 176.300 -0.075 0.000 1.131 216 R CA 1.126 57.172 56.100 -0.091 0.000 0.982 216 R CB -0.050 30.209 30.300 -0.068 0.000 0.868 216 R HN 0.441 nan 8.270 nan 0.000 0.453 217 R N -0.444 120.027 120.500 -0.048 0.000 2.373 217 R HA 0.140 4.479 4.340 -0.001 0.000 0.221 217 R C 0.295 176.577 176.300 -0.030 0.000 0.893 217 R CA 0.352 56.430 56.100 -0.036 0.000 1.049 217 R CB 1.186 31.471 30.300 -0.025 0.000 1.119 217 R HN 0.116 nan 8.270 nan 0.000 0.535 218 S N -0.946 114.737 115.700 -0.027 0.000 2.579 218 S HA 0.550 5.019 4.470 -0.001 0.000 0.272 218 S C -0.783 173.807 174.600 -0.015 0.000 1.141 218 S CA -0.764 57.425 58.200 -0.018 0.000 0.843 218 S CB 2.733 65.929 63.200 -0.006 0.000 1.122 218 S HN -0.165 nan 8.310 nan 0.000 0.468 219 V N 2.126 122.030 119.914 -0.018 0.000 2.443 219 V HA 0.511 4.630 4.120 -0.001 0.000 0.293 219 V C -1.171 174.901 176.094 -0.037 0.000 1.021 219 V CA -0.665 61.626 62.300 -0.015 0.000 0.848 219 V CB 1.258 33.069 31.823 -0.020 0.000 0.998 219 V HN 0.979 nan 8.190 nan 0.000 0.424 220 N N 5.342 124.029 118.700 -0.022 0.000 2.354 220 N HA 0.749 5.488 4.740 -0.001 0.000 0.287 220 N C -1.170 174.178 175.510 -0.270 0.000 1.016 220 N CA -0.564 52.398 53.050 -0.147 0.000 0.871 220 N CB 2.322 40.827 38.487 0.031 0.000 1.299 220 N HN 0.523 nan 8.380 nan 0.000 0.482 221 I N 2.038 122.292 120.570 -0.528 0.000 2.474 221 I HA 0.529 4.699 4.170 -0.001 0.000 0.294 221 I C -0.977 174.728 176.117 -0.686 0.000 1.005 221 I CA -0.728 60.357 61.300 -0.359 0.000 1.113 221 I CB 1.075 38.982 38.000 -0.156 0.000 1.289 221 I HN 0.331 nan 8.210 nan 0.000 0.436 222 F N 2.135 122.097 119.950 0.020 0.000 2.603 222 F HA 0.385 4.911 4.527 -0.001 0.000 0.317 222 F C -0.021 175.791 175.800 0.019 0.000 1.066 222 F CA -0.870 57.140 58.000 0.017 0.000 0.941 222 F CB 1.326 40.336 39.000 0.016 0.000 1.291 222 F HN 0.474 nan 8.300 nan 0.000 0.472 223 D N -0.129 120.393 120.400 0.202 0.000 2.506 223 D HA 0.181 4.821 4.640 -0.001 0.000 0.272 223 D C 0.670 177.045 176.300 0.126 0.000 1.214 223 D CA -0.669 53.409 54.000 0.130 0.000 1.067 223 D CB 0.438 41.287 40.800 0.081 0.000 1.117 223 D HN 0.608 nan 8.370 nan 0.000 0.578 224 K N -1.369 119.081 120.400 0.082 0.000 2.439 224 K HA -0.096 4.223 4.320 -0.001 0.000 0.197 224 K C 1.065 177.696 176.600 0.051 0.000 1.041 224 K CA 1.265 57.590 56.287 0.064 0.000 0.970 224 K CB -0.582 31.950 32.500 0.053 0.000 0.773 224 K HN 0.513 nan 8.250 nan 0.000 0.479 225 T N -3.297 111.292 114.554 0.057 0.000 3.107 225 T HA 0.258 4.607 4.350 -0.001 0.000 0.249 225 T C 1.281 176.010 174.700 0.048 0.000 1.096 225 T CA 0.283 62.410 62.100 0.045 0.000 1.012 225 T CB 0.155 69.049 68.868 0.044 0.000 0.977 225 T HN 0.440 nan 8.240 nan 0.000 0.527 226 G N 1.037 109.880 108.800 0.071 0.000 2.141 226 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.242 226 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.242 226 G C 0.264 175.285 174.900 0.202 0.000 0.982 226 G CA -0.143 44.996 45.100 0.065 0.000 0.662 226 G HN 1.199 nan 8.290 nan 0.000 0.527 227 A N 0.055 122.994 122.820 0.198 0.000 2.388 227 A HA 0.604 4.924 4.320 -0.001 0.000 0.257 227 A C 0.510 178.238 177.584 0.240 0.000 1.095 227 A CA 0.008 52.159 52.037 0.190 0.000 0.791 227 A CB 0.355 19.414 19.000 0.099 0.000 1.029 227 A HN 0.476 nan 8.150 nan 0.000 0.489 228 E N 0.417 120.709 120.200 0.152 0.000 2.338 228 E HA 0.377 4.726 4.350 -0.001 0.000 0.272 228 E C -0.210 176.322 176.600 -0.115 0.000 1.029 228 E CA -0.241 56.077 56.400 -0.137 0.000 0.872 228 E CB 1.227 30.842 29.700 -0.141 0.000 1.015 228 E HN 0.582 nan 8.360 nan 0.000 0.417 229 V N -0.012 119.789 119.914 -0.188 0.000 2.864 229 V HA 0.559 4.679 4.120 -0.001 0.000 0.314 229 V C -0.704 175.319 176.094 -0.118 0.000 1.073 229 V CA -1.113 61.126 62.300 -0.101 0.000 0.956 229 V CB 2.096 33.888 31.823 -0.052 0.000 1.023 229 V HN 0.380 nan 8.190 nan 0.000 0.435 230 K N 2.980 123.339 120.400 -0.068 0.000 2.206 230 K HA 0.650 4.970 4.320 -0.001 0.000 0.264 230 K C -0.769 175.814 176.600 -0.028 0.000 0.967 230 K CA -0.524 55.730 56.287 -0.055 0.000 0.844 230 K CB 1.795 34.272 32.500 -0.038 0.000 1.099 230 K HN 0.692 nan 8.250 nan 0.000 0.441 231 R N 1.938 122.426 120.500 -0.019 0.000 2.740 231 R HA 0.335 4.674 4.340 -0.001 0.000 0.282 231 R C -0.202 176.113 176.300 0.026 0.000 0.969 231 R CA -0.850 55.259 56.100 0.014 0.000 0.918 231 R CB 1.577 31.894 30.300 0.028 0.000 1.175 231 R HN 0.573 nan 8.270 nan 0.000 0.464 232 Q N 1.511 121.340 119.800 0.049 0.000 2.235 232 Q HA 0.195 4.535 4.340 -0.001 0.000 0.250 232 Q C -0.267 175.780 176.000 0.079 0.000 0.909 232 Q CA -0.569 55.265 55.803 0.053 0.000 0.910 232 Q CB 1.364 30.136 28.738 0.057 0.000 1.223 232 Q HN 0.463 nan 8.270 nan 0.000 0.432 233 D N 1.970 122.405 120.400 0.058 0.000 2.210 233 D HA 0.430 5.069 4.640 -0.001 0.000 0.249 233 D C -0.494 175.858 176.300 0.086 0.000 1.062 233 D CA -0.583 53.456 54.000 0.065 0.000 0.891 233 D CB 1.222 42.034 40.800 0.020 0.000 1.186 233 D HN 0.370 nan 8.370 nan 0.000 0.432 234 I N -2.334 118.315 120.570 0.131 0.000 2.785 234 I HA 0.570 4.740 4.170 -0.001 0.000 0.302 234 I C -0.747 175.461 176.117 0.153 0.000 1.069 234 I CA -1.396 59.996 61.300 0.153 0.000 1.045 234 I CB 1.983 40.117 38.000 0.223 0.000 1.236 234 I HN 0.376 nan 8.210 nan 0.000 0.429 235 E N 2.634 122.908 120.200 0.123 0.000 2.175 235 E HA 0.682 5.032 4.350 -0.001 0.000 0.278 235 E C -1.105 175.598 176.600 0.171 0.000 0.969 235 E CA -0.334 56.132 56.400 0.110 0.000 0.796 235 E CB 1.317 31.049 29.700 0.053 0.000 1.104 235 E HN 0.727 nan 8.360 nan 0.000 0.395 236 S N 4.952 120.803 115.700 0.252 0.000 2.496 236 S HA 0.318 4.788 4.470 -0.001 0.000 0.221 236 S C -1.425 173.300 174.600 0.209 0.000 1.260 236 S CA -0.917 57.424 58.200 0.235 0.000 1.181 236 S CB -0.109 63.248 63.200 0.262 0.000 1.136 236 S HN 0.582 nan 8.310 nan 0.000 0.467 237 N N 4.594 123.368 118.700 0.123 0.000 2.406 237 N HA 0.315 5.055 4.740 -0.001 0.000 0.251 237 N C -0.703 174.842 175.510 0.057 0.000 1.069 237 N CA -0.321 52.781 53.050 0.087 0.000 0.947 237 N CB 1.046 39.566 38.487 0.055 0.000 1.111 237 N HN 0.385 nan 8.380 nan 0.000 0.497 238 L N 0.000 121.251 121.223 0.046 0.000 2.949 238 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 238 L CA 0.000 54.849 54.840 0.016 0.000 0.813 238 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 238 L HN 0.000 nan 8.230 nan 0.000 0.502