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 3hkr_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIVTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.098 177.300 -0.337 0.000 1.155 2 P CA 0.000 62.878 63.100 -0.370 0.000 0.800 2 P CB 0.000 31.598 31.700 -0.171 0.000 0.726 3 Y N -0.477 119.785 120.300 -0.064 0.000 2.360 3 Y HA 0.643 5.197 4.550 0.006 0.000 0.337 3 Y C 0.533 176.323 175.900 -0.183 0.000 1.039 3 Y CA -0.247 57.720 58.100 -0.221 0.000 1.109 3 Y CB 2.312 40.765 38.460 -0.010 0.000 1.201 3 Y HN 0.180 nan 8.280 nan 0.000 0.458 4 T N 3.043 117.441 114.554 -0.259 0.000 2.848 4 T HA 0.521 4.875 4.350 0.006 0.000 0.285 4 T C -0.940 173.663 174.700 -0.161 0.000 0.995 4 T CA -0.662 61.373 62.100 -0.108 0.000 0.970 4 T CB 1.329 70.135 68.868 -0.103 0.000 0.976 4 T HN 0.266 nan 8.240 nan 0.000 0.441 5 V N 3.837 123.827 119.914 0.126 0.000 2.370 5 V HA 0.419 4.542 4.120 0.006 0.000 0.283 5 V C -0.193 175.979 176.094 0.131 0.000 1.023 5 V CA -0.673 61.734 62.300 0.178 0.000 0.857 5 V CB 1.553 33.524 31.823 0.247 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.443 6 V N 6.515 126.478 119.914 0.082 0.000 2.328 6 V HA 0.559 4.682 4.120 0.006 0.000 0.278 6 V C -0.734 175.400 176.094 0.068 0.000 1.021 6 V CA -0.442 61.893 62.300 0.059 0.000 0.838 6 V CB 0.841 32.683 31.823 0.031 0.000 0.999 6 V HN 0.767 nan 8.190 nan 0.000 0.447 7 Y N 4.329 124.528 120.300 -0.169 0.000 2.725 7 Y HA 0.642 5.195 4.550 0.005 0.000 0.333 7 Y C -0.652 175.044 175.900 -0.340 0.000 1.242 7 Y CA -2.143 55.751 58.100 -0.343 0.000 1.059 7 Y CB 1.518 39.896 38.460 -0.137 0.000 1.306 7 Y HN 0.469 nan 8.280 nan 0.000 0.454 8 F N 3.632 123.224 119.950 -0.598 0.000 2.485 8 F HA 0.316 4.847 4.527 0.006 0.000 0.327 8 F C -1.646 173.955 175.800 -0.331 0.000 1.203 8 F CA -1.927 55.766 58.000 -0.512 0.000 1.295 8 F CB -0.173 38.405 39.000 -0.703 0.000 1.191 8 F HN 0.181 nan 8.300 nan 0.000 0.588 9 P HA 0.148 nan 4.420 nan 0.000 0.230 9 P C -0.906 176.390 177.300 -0.008 0.000 1.791 9 P CA 0.257 63.367 63.100 0.018 0.000 1.020 9 P CB -0.144 31.568 31.700 0.019 0.000 1.977 10 V N -0.893 119.020 119.914 -0.002 0.000 3.188 10 V HA 0.478 4.601 4.120 0.006 0.000 0.305 10 V C 1.216 177.401 176.094 0.152 0.000 1.232 10 V CA -1.178 61.132 62.300 0.017 0.000 1.043 10 V CB 2.435 34.236 31.823 -0.036 0.000 1.068 10 V HN -0.035 nan 8.190 nan 0.000 0.439 11 R N 1.460 122.017 120.500 0.094 0.000 2.060 11 R HA 0.311 4.654 4.340 0.006 0.000 0.225 11 R C 1.684 178.140 176.300 0.260 0.000 1.155 11 R CA 1.464 57.636 56.100 0.120 0.000 0.930 11 R CB -0.887 29.381 30.300 -0.053 0.000 0.829 11 R HN 1.508 nan 8.270 nan 0.000 0.433 12 G N 0.997 109.931 108.800 0.222 0.000 2.652 12 G HA2 -0.410 3.554 3.960 0.006 0.000 0.318 12 G HA3 -0.410 3.554 3.960 0.006 0.000 0.318 12 G C 0.496 175.510 174.900 0.190 0.000 1.295 12 G CA 0.864 46.133 45.100 0.282 0.000 0.999 12 G HN 0.418 nan 8.290 nan 0.000 0.548 13 R N -0.732 119.868 120.500 0.165 0.000 2.313 13 R HA 0.212 4.555 4.340 0.006 0.000 0.199 13 R C 1.914 178.065 176.300 -0.248 0.000 0.958 13 R CA 0.758 56.832 56.100 -0.044 0.000 1.047 13 R CB -0.314 29.971 30.300 -0.024 0.000 0.955 13 R HN 0.403 nan 8.270 nan 0.000 0.481 14 C N -0.807 118.304 119.300 -0.315 0.000 2.926 14 C HA 0.287 4.750 4.460 0.006 0.000 0.272 14 C C 2.469 177.413 174.990 -0.077 0.000 1.249 14 C CA -0.165 58.672 59.018 -0.301 0.000 1.691 14 C CB 0.021 27.518 27.740 -0.405 0.000 1.983 14 C HN 0.535 nan 8.230 nan 0.000 0.615 15 A N 1.379 124.225 122.820 0.043 0.000 1.883 15 A HA -0.043 4.280 4.320 0.006 0.000 0.217 15 A C 2.358 180.006 177.584 0.107 0.000 1.186 15 A CA 2.266 54.406 52.037 0.171 0.000 0.624 15 A CB -0.870 18.252 19.000 0.204 0.000 0.822 15 A HN 0.550 nan 8.150 nan 0.000 0.444 16 A N 0.103 122.935 122.820 0.020 0.000 1.873 16 A HA 0.029 4.352 4.320 0.006 0.000 0.215 16 A C 2.147 179.633 177.584 -0.164 0.000 1.186 16 A CA 1.731 53.765 52.037 -0.005 0.000 0.616 16 A CB -0.811 18.195 19.000 0.010 0.000 0.823 16 A HN 1.077 nan 8.150 nan 0.000 0.442 17 L N -1.795 119.273 121.223 -0.258 0.000 2.141 17 L HA 0.029 4.372 4.340 0.006 0.000 0.209 17 L C 2.148 178.653 176.870 -0.608 0.000 1.094 17 L CA 1.907 56.477 54.840 -0.451 0.000 0.763 17 L CB -0.686 41.068 42.059 -0.509 0.000 0.908 17 L HN 0.172 nan 8.230 nan 0.000 0.437 18 R N -0.275 119.929 120.500 -0.493 0.000 2.075 18 R HA 0.006 4.350 4.340 0.006 0.000 0.232 18 R C 2.317 178.153 176.300 -0.774 0.000 1.126 18 R CA 1.961 57.650 56.100 -0.686 0.000 0.963 18 R CB -0.500 29.744 30.300 -0.094 0.000 0.858 18 R HN 0.401 nan 8.270 nan 0.000 0.435 19 M N 0.500 119.860 119.600 -0.400 0.000 2.108 19 M HA -0.212 4.272 4.480 0.006 0.000 0.261 19 M C 2.388 178.305 176.300 -0.638 0.000 1.066 19 M CA 1.594 56.694 55.300 -0.332 0.000 1.107 19 M CB -0.363 32.258 32.600 0.035 0.000 1.356 19 M HN 0.241 nan 8.290 nan 0.000 0.406 20 L N 0.543 121.187 121.223 -0.966 0.000 1.989 20 L HA -0.256 4.087 4.340 0.006 0.000 0.211 20 L C 2.255 178.631 176.870 -0.823 0.000 1.071 20 L CA 1.534 55.506 54.840 -1.447 0.000 0.749 20 L CB -0.232 41.170 42.059 -1.096 0.000 0.890 20 L HN 0.274 nan 8.230 nan 0.000 0.431 21 L N -0.455 120.313 121.223 -0.759 0.000 2.046 21 L HA -0.199 4.144 4.340 0.006 0.000 0.208 21 L C 2.826 179.524 176.870 -0.287 0.000 1.077 21 L CA 1.169 55.659 54.840 -0.582 0.000 0.747 21 L CB -0.801 40.680 42.059 -0.963 0.000 0.896 21 L HN 0.382 nan 8.230 nan 0.000 0.432 22 A N -0.117 122.481 122.820 -0.369 0.000 1.858 22 A HA -0.294 4.029 4.320 0.006 0.000 0.216 22 A C 1.992 179.527 177.584 -0.081 0.000 1.190 22 A CA 2.178 54.135 52.037 -0.133 0.000 0.617 22 A CB -0.722 17.980 19.000 -0.497 0.000 0.827 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 D N -1.003 119.311 120.400 -0.144 0.000 2.218 23 D HA -0.105 4.538 4.640 0.006 0.000 0.204 23 D C 1.748 178.048 176.300 -0.001 0.000 0.976 23 D CA 0.969 54.963 54.000 -0.010 0.000 0.853 23 D CB 0.002 40.877 40.800 0.126 0.000 0.939 23 D HN 0.350 nan 8.370 nan 0.000 0.481 24 Q N -0.742 119.015 119.800 -0.072 0.000 2.360 24 Q HA 0.207 4.550 4.340 0.006 0.000 0.202 24 Q C 1.263 177.269 176.000 0.010 0.000 0.915 24 Q CA 0.627 56.412 55.803 -0.031 0.000 0.943 24 Q CB 0.670 29.360 28.738 -0.080 0.000 1.064 24 Q HN 0.363 nan 8.270 nan 0.000 0.511 25 G N 1.501 110.318 108.800 0.029 0.000 2.179 25 G HA2 -0.232 3.731 3.960 0.006 0.000 0.257 25 G HA3 -0.232 3.731 3.960 0.006 0.000 0.257 25 G C 0.043 175.002 174.900 0.099 0.000 1.010 25 G CA 0.089 45.227 45.100 0.063 0.000 0.736 25 G HN 0.188 nan 8.290 nan 0.000 0.513 26 Q N 0.489 120.371 119.800 0.137 0.000 2.259 26 Q HA 0.535 4.878 4.340 0.006 0.000 0.249 26 Q C 0.769 176.977 176.000 0.347 0.000 0.914 26 Q CA 0.349 56.289 55.803 0.228 0.000 0.904 26 Q CB 1.625 30.526 28.738 0.272 0.000 1.213 26 Q HN 0.744 nan 8.270 nan 0.000 0.428 27 S N 1.943 117.815 115.700 0.286 0.000 2.586 27 S HA 0.683 5.156 4.470 0.006 0.000 0.274 27 S C -0.671 174.204 174.600 0.459 0.000 1.281 27 S CA -0.595 57.754 58.200 0.248 0.000 1.035 27 S CB 0.603 63.853 63.200 0.083 0.000 0.962 27 S HN 0.608 nan 8.310 nan 0.000 0.512 28 W N 1.599 122.955 121.300 0.094 0.000 3.025 28 W HA 0.699 5.362 4.660 0.006 0.000 0.343 28 W C -1.472 175.081 176.519 0.057 0.000 1.246 28 W CA -1.067 56.345 57.345 0.111 0.000 1.178 28 W CB 0.926 30.480 29.460 0.157 0.000 1.463 28 W HN 0.808 nan 8.180 nan 0.000 0.578 29 K N 1.532 122.034 120.400 0.171 0.000 2.164 29 K HA 0.355 4.679 4.320 0.006 0.000 0.258 29 K C -0.697 176.006 176.600 0.172 0.000 0.951 29 K CA -0.416 55.893 56.287 0.037 0.000 0.844 29 K CB 1.531 34.050 32.500 0.031 0.000 1.099 29 K HN 0.500 nan 8.250 nan 0.000 0.435 30 E N 3.005 123.261 120.200 0.093 0.000 2.156 30 E HA 0.169 4.522 4.350 0.006 0.000 0.279 30 E C -1.034 175.626 176.600 0.100 0.000 0.965 30 E CA -0.431 56.070 56.400 0.170 0.000 0.789 30 E CB 1.828 31.633 29.700 0.175 0.000 1.098 30 E HN 0.562 nan 8.360 nan 0.000 0.397 31 E N 1.693 121.953 120.200 0.100 0.000 2.145 31 E HA 0.330 4.683 4.350 0.006 0.000 0.270 31 E C -0.770 175.871 176.600 0.069 0.000 0.906 31 E CA -0.615 55.825 56.400 0.067 0.000 0.761 31 E CB 2.069 31.798 29.700 0.049 0.000 1.116 31 E HN 0.119 nan 8.360 nan 0.000 0.408 32 V N 3.719 123.668 119.914 0.060 0.000 2.439 32 V HA 0.220 4.343 4.120 0.006 0.000 0.282 32 V C -0.061 176.061 176.094 0.047 0.000 1.039 32 V CA -0.732 61.600 62.300 0.053 0.000 0.913 32 V CB 1.618 33.476 31.823 0.058 0.000 0.983 32 V HN 0.409 nan 8.190 nan 0.000 0.460 33 V N 4.445 124.373 119.914 0.023 0.000 2.347 33 V HA 0.342 4.465 4.120 0.006 0.000 0.280 33 V C 0.595 176.785 176.094 0.160 0.000 1.021 33 V CA -0.536 61.808 62.300 0.073 0.000 0.847 33 V CB 1.763 33.575 31.823 -0.018 0.000 0.990 33 V HN 1.051 nan 8.190 nan 0.000 0.444 34 T N 1.812 116.461 114.554 0.159 0.000 2.898 34 T HA 0.230 4.583 4.350 0.006 0.000 0.301 34 T C 1.304 176.136 174.700 0.220 0.000 1.049 34 T CA -0.348 61.842 62.100 0.150 0.000 1.095 34 T CB 1.550 70.479 68.868 0.102 0.000 0.976 34 T HN 0.194 nan 8.240 nan 0.000 0.539 35 V N 2.222 122.224 119.914 0.147 0.000 2.370 35 V HA -0.208 3.915 4.120 0.006 0.000 0.252 35 V C 2.649 178.855 176.094 0.187 0.000 1.068 35 V CA 2.331 64.711 62.300 0.133 0.000 1.061 35 V CB -0.824 31.007 31.823 0.013 0.000 0.656 35 V HN 0.988 nan 8.190 nan 0.000 0.455 36 E N -1.083 119.197 120.200 0.133 0.000 2.072 36 E HA -0.169 4.185 4.350 0.006 0.000 0.190 36 E C 2.233 178.911 176.600 0.130 0.000 0.982 36 E CA 1.625 58.089 56.400 0.107 0.000 0.803 36 E CB -0.336 29.405 29.700 0.068 0.000 0.755 36 E HN 0.533 nan 8.360 nan 0.000 0.453 37 T N 0.718 115.370 114.554 0.163 0.000 2.759 37 T HA -0.189 4.164 4.350 0.006 0.000 0.269 37 T C 1.182 176.024 174.700 0.237 0.000 1.042 37 T CA 0.908 63.111 62.100 0.171 0.000 1.140 37 T CB -0.265 68.711 68.868 0.179 0.000 0.864 37 T HN 0.408 nan 8.240 nan 0.000 0.455 38 W N 1.581 122.952 121.300 0.118 0.000 2.381 38 W HA -0.122 4.541 4.660 0.005 0.000 0.301 38 W C 2.091 178.665 176.519 0.091 0.000 1.205 38 W CA 0.964 58.403 57.345 0.155 0.000 1.285 38 W CB -0.168 29.464 29.460 0.286 0.000 1.133 38 W HN 0.357 nan 8.180 nan 0.000 0.521 39 Q N -0.002 119.871 119.800 0.121 0.000 2.170 39 Q HA -0.245 4.098 4.340 0.006 0.000 0.203 39 Q C 2.169 178.134 176.000 -0.058 0.000 0.976 39 Q CA 1.441 57.244 55.803 -0.001 0.000 0.858 39 Q CB -0.454 28.313 28.738 0.048 0.000 0.907 39 Q HN 0.228 nan 8.270 nan 0.000 0.433 40 E N -0.315 119.868 120.200 -0.029 0.000 2.118 40 E HA -0.208 4.145 4.350 0.006 0.000 0.195 40 E C 1.278 177.822 176.600 -0.094 0.000 0.992 40 E CA 1.520 57.896 56.400 -0.040 0.000 0.804 40 E CB 0.002 29.698 29.700 -0.007 0.000 0.741 40 E HN 0.495 nan 8.360 nan 0.000 0.458 41 G N -0.189 108.507 108.800 -0.174 0.000 2.254 41 G HA2 -0.314 3.649 3.960 0.006 0.000 0.225 41 G HA3 -0.314 3.649 3.960 0.006 0.000 0.225 41 G C 1.214 175.987 174.900 -0.211 0.000 1.003 41 G CA 1.013 45.965 45.100 -0.245 0.000 0.622 41 G HN 0.389 nan 8.290 nan 0.000 0.507 42 S N -0.264 115.361 115.700 -0.125 0.000 2.343 42 S HA -0.005 4.468 4.470 0.006 0.000 0.219 42 S C 2.363 176.921 174.600 -0.070 0.000 1.033 42 S CA 2.073 60.226 58.200 -0.077 0.000 1.014 42 S CB -0.256 62.924 63.200 -0.033 0.000 0.915 42 S HN 0.983 nan 8.310 nan 0.000 0.435 43 L N 2.312 123.511 121.223 -0.039 0.000 2.013 43 L HA -0.104 4.239 4.340 0.006 0.000 0.212 43 L C 2.310 179.161 176.870 -0.032 0.000 1.073 43 L CA 2.383 57.246 54.840 0.039 0.000 0.753 43 L CB -0.871 41.297 42.059 0.182 0.000 0.890 43 L HN 0.333 nan 8.230 nan 0.000 0.432 44 K N -0.716 119.464 120.400 -0.368 0.000 2.032 44 K HA -0.216 4.107 4.320 0.006 0.000 0.209 44 K C 1.995 178.468 176.600 -0.211 0.000 1.048 44 K CA 1.630 57.576 56.287 -0.568 0.000 0.927 44 K CB -0.390 31.412 32.500 -1.163 0.000 0.712 44 K HN 0.446 nan 8.250 nan 0.000 0.441 45 A N 0.786 123.492 122.820 -0.190 0.000 1.986 45 A HA -0.181 4.142 4.320 0.006 0.000 0.220 45 A C 2.064 179.602 177.584 -0.076 0.000 1.171 45 A CA 2.278 54.248 52.037 -0.113 0.000 0.640 45 A CB -0.719 18.223 19.000 -0.096 0.000 0.811 45 A HN 0.606 nan 8.150 nan 0.000 0.451 46 S N -1.972 113.700 115.700 -0.047 0.000 2.527 46 S HA 0.047 4.520 4.470 0.006 0.000 0.222 46 S C 0.619 175.201 174.600 -0.030 0.000 0.985 46 S CA 0.202 58.393 58.200 -0.015 0.000 0.921 46 S CB -1.029 62.191 63.200 0.033 0.000 0.772 46 S HN 0.439 nan 8.310 nan 0.000 0.529 47 C N 2.487 121.746 119.300 -0.067 0.000 2.527 47 C HA 0.392 4.855 4.460 0.006 0.000 0.396 47 C C 1.852 176.501 174.990 -0.569 0.000 1.289 47 C CA -0.746 58.087 59.018 -0.308 0.000 2.047 47 C CB 0.196 27.919 27.740 -0.028 0.000 2.568 47 C HN 0.628 nan 8.230 nan 0.000 0.573 48 L N 3.443 123.968 121.223 -1.163 0.000 2.021 48 L HA -0.171 4.173 4.340 0.006 0.000 0.215 48 L C 1.206 177.669 176.870 -0.678 0.000 1.074 48 L CA 2.334 56.656 54.840 -0.864 0.000 0.760 48 L CB -0.552 40.901 42.059 -1.009 0.000 0.889 48 L HN 0.797 nan 8.230 nan 0.000 0.433 49 Y N -0.462 119.673 120.300 -0.274 0.000 2.681 49 Y HA 0.503 5.057 4.550 0.007 0.000 0.267 49 Y C 1.562 177.454 175.900 -0.014 0.000 1.166 49 Y CA -0.352 57.696 58.100 -0.088 0.000 1.209 49 Y CB -0.196 38.249 38.460 -0.025 0.000 1.161 49 Y HN 0.226 nan 8.280 nan 0.000 0.534 50 G N 0.637 109.475 108.800 0.064 0.000 2.203 50 G HA2 -0.282 3.682 3.960 0.006 0.000 0.263 50 G HA3 -0.282 3.682 3.960 0.006 0.000 0.263 50 G C -0.045 175.094 174.900 0.399 0.000 1.012 50 G CA 0.284 45.476 45.100 0.154 0.000 0.749 50 G HN 0.446 nan 8.290 nan 0.000 0.512 51 Q N -1.413 118.619 119.800 0.388 0.000 2.451 51 Q HA 0.782 5.126 4.340 0.006 0.000 0.281 51 Q C -0.044 176.170 176.000 0.356 0.000 1.099 51 Q CA -0.987 55.078 55.803 0.437 0.000 0.806 51 Q CB 2.033 30.961 28.738 0.318 0.000 1.419 51 Q HN 0.248 nan 8.270 nan 0.000 0.427 52 L N 1.800 123.110 121.223 0.145 0.000 2.334 52 L HA 0.629 4.972 4.340 0.006 0.000 0.270 52 L C -2.102 174.883 176.870 0.192 0.000 1.018 52 L CA -2.142 52.739 54.840 0.068 0.000 0.811 52 L CB 1.027 42.841 42.059 -0.409 0.000 1.271 52 L HN 0.431 nan 8.230 nan 0.000 0.443 53 P HA 0.125 nan 4.420 nan 0.000 0.274 53 P C -1.442 175.909 177.300 0.084 0.000 1.231 53 P CA -0.413 62.673 63.100 -0.023 0.000 0.790 53 P CB 1.114 32.638 31.700 -0.294 0.000 0.951 54 K N 1.817 122.244 120.400 0.044 0.000 2.207 54 K HA 0.523 4.846 4.320 0.006 0.000 0.255 54 K C -1.802 174.777 176.600 -0.035 0.000 0.941 54 K CA -0.700 55.527 56.287 -0.101 0.000 0.825 54 K CB 0.956 33.432 32.500 -0.041 0.000 1.119 54 K HN 0.347 nan 8.250 nan 0.000 0.430 55 F N 2.541 122.318 119.950 -0.287 0.000 2.556 55 F HA 0.342 4.873 4.527 0.006 0.000 0.314 55 F C -1.288 174.417 175.800 -0.158 0.000 1.106 55 F CA -0.407 57.484 58.000 -0.181 0.000 0.911 55 F CB 2.170 41.057 39.000 -0.188 0.000 1.190 55 F HN 0.520 nan 8.300 nan 0.000 0.448 56 Q N 3.801 123.223 119.800 -0.631 0.000 2.333 56 Q HA 0.322 4.665 4.340 0.006 0.000 0.267 56 Q C -1.727 173.973 176.000 -0.500 0.000 1.012 56 Q CA -0.919 54.638 55.803 -0.410 0.000 0.824 56 Q CB 2.231 30.820 28.738 -0.248 0.000 1.290 56 Q HN 0.475 nan 8.270 nan 0.000 0.449 57 D N 2.108 122.410 120.400 -0.164 0.000 2.446 57 D HA 0.358 5.001 4.640 0.006 0.000 0.251 57 D C 0.692 176.978 176.300 -0.023 0.000 1.137 57 D CA 0.472 54.498 54.000 0.044 0.000 0.890 57 D CB 0.565 41.607 40.800 0.402 0.000 1.071 57 D HN 0.693 nan 8.370 nan 0.000 0.528 58 G N 4.783 113.528 108.800 -0.090 0.000 2.651 58 G HA2 -0.368 3.595 3.960 0.006 0.000 0.315 58 G HA3 -0.368 3.595 3.960 0.006 0.000 0.315 58 G C 0.727 175.589 174.900 -0.064 0.000 1.258 58 G CA 0.777 45.832 45.100 -0.075 0.000 1.002 58 G HN 0.627 nan 8.290 nan 0.000 0.551 59 D N 0.418 120.793 120.400 -0.043 0.000 2.328 59 D HA 0.276 4.920 4.640 0.006 0.000 0.226 59 D C 1.012 177.288 176.300 -0.040 0.000 1.066 59 D CA 0.104 54.081 54.000 -0.039 0.000 0.861 59 D CB 0.031 40.815 40.800 -0.027 0.000 0.912 59 D HN 0.501 nan 8.370 nan 0.000 0.521 60 L N 1.213 122.410 121.223 -0.044 0.000 2.281 60 L HA 0.369 4.712 4.340 0.006 0.000 0.285 60 L C -0.655 176.165 176.870 -0.083 0.000 1.074 60 L CA 0.143 54.949 54.840 -0.057 0.000 0.817 60 L CB 1.353 43.373 42.059 -0.065 0.000 1.168 60 L HN -0.199 nan 8.230 nan 0.000 0.434 61 T N 6.706 121.206 114.554 -0.090 0.000 2.771 61 T HA 0.606 4.959 4.350 0.006 0.000 0.281 61 T C -0.295 174.289 174.700 -0.194 0.000 0.982 61 T CA -0.327 61.681 62.100 -0.153 0.000 0.978 61 T CB 0.716 69.507 68.868 -0.128 0.000 0.930 61 T HN 0.428 nan 8.240 nan 0.000 0.447 62 L N 3.072 124.140 121.223 -0.259 0.000 2.341 62 L HA 0.682 5.025 4.340 0.006 0.000 0.267 62 L C -1.168 175.435 176.870 -0.445 0.000 1.009 62 L CA -1.178 53.537 54.840 -0.209 0.000 0.819 62 L CB 1.674 43.686 42.059 -0.079 0.000 1.323 62 L HN 0.605 nan 8.230 nan 0.000 0.425 63 Y N -0.089 120.251 120.300 0.068 0.000 2.602 63 Y HA 0.536 5.090 4.550 0.005 0.000 0.342 63 Y C -0.692 175.272 175.900 0.108 0.000 1.029 63 Y CA -0.833 57.329 58.100 0.103 0.000 1.080 63 Y CB 1.654 40.202 38.460 0.146 0.000 1.284 63 Y HN 0.439 nan 8.280 nan 0.000 0.485 64 Q N 0.021 119.977 119.800 0.260 0.000 2.375 64 Q HA -0.123 4.221 4.340 0.006 0.000 0.245 64 Q C 0.773 176.775 176.000 0.004 0.000 1.129 64 Q CA 0.548 56.429 55.803 0.131 0.000 0.513 64 Q CB -0.953 27.860 28.738 0.126 0.000 0.631 64 Q HN 1.009 nan 8.270 nan 0.000 0.320 65 S N 1.474 117.153 115.700 -0.035 0.000 2.387 65 S HA -0.251 4.222 4.470 0.006 0.000 0.230 65 S C 1.118 175.633 174.600 -0.142 0.000 1.035 65 S CA 1.951 60.077 58.200 -0.124 0.000 1.014 65 S CB -0.115 63.015 63.200 -0.117 0.000 0.836 65 S HN 0.659 nan 8.310 nan 0.000 0.466 66 N N 0.888 119.539 118.700 -0.082 0.000 2.331 66 N HA 0.024 4.767 4.740 0.006 0.000 0.180 66 N C 1.624 177.043 175.510 -0.151 0.000 1.019 66 N CA 1.327 54.322 53.050 -0.093 0.000 0.881 66 N CB -0.379 38.098 38.487 -0.018 0.000 0.972 66 N HN 0.391 nan 8.380 nan 0.000 0.435 67 T N 0.941 115.433 114.554 -0.102 0.000 2.746 67 T HA -0.034 4.320 4.350 0.006 0.000 0.267 67 T C 1.857 176.449 174.700 -0.180 0.000 1.039 67 T CA 0.846 62.888 62.100 -0.098 0.000 1.142 67 T CB -0.181 68.677 68.868 -0.017 0.000 0.866 67 T HN 0.178 nan 8.240 nan 0.000 0.444 68 I N 0.614 121.033 120.570 -0.253 0.000 2.252 68 I HA -0.112 4.061 4.170 0.006 0.000 0.245 68 I C 2.260 178.084 176.117 -0.488 0.000 1.102 68 I CA 1.092 62.127 61.300 -0.441 0.000 1.385 68 I CB -0.417 37.200 38.000 -0.639 0.000 1.064 68 I HN 0.178 nan 8.210 nan 0.000 0.414 69 L N 0.201 121.156 121.223 -0.446 0.000 2.042 69 L HA -0.217 4.126 4.340 0.006 0.000 0.210 69 L C 2.812 179.180 176.870 -0.837 0.000 1.076 69 L CA 1.511 56.048 54.840 -0.506 0.000 0.749 69 L CB -0.551 41.324 42.059 -0.306 0.000 0.893 69 L HN 0.177 nan 8.230 nan 0.000 0.432 70 R N -1.294 118.687 120.500 -0.866 0.000 2.092 70 R HA -0.199 4.144 4.340 0.006 0.000 0.231 70 R C 2.319 178.405 176.300 -0.356 0.000 1.119 70 R CA 1.441 57.001 56.100 -0.900 0.000 0.970 70 R CB -0.463 29.582 30.300 -0.425 0.000 0.864 70 R HN 0.384 nan 8.270 nan 0.000 0.440 71 H N 1.029 119.907 119.070 -0.321 0.000 2.321 71 H HA -0.040 4.519 4.556 0.005 0.000 0.300 71 H C 1.889 177.113 175.328 -0.174 0.000 1.087 71 H CA 1.647 57.589 56.048 -0.177 0.000 1.319 71 H CB -0.243 29.427 29.762 -0.153 0.000 1.379 71 H HN 0.038 nan 8.280 nan 0.000 0.501 72 L N -0.543 120.430 121.223 -0.417 0.000 2.083 72 L HA -0.074 4.269 4.340 0.006 0.000 0.209 72 L C 2.847 179.558 176.870 -0.266 0.000 1.083 72 L CA 1.100 55.686 54.840 -0.424 0.000 0.752 72 L CB -0.839 40.926 42.059 -0.490 0.000 0.899 72 L HN 0.497 nan 8.230 nan 0.000 0.433 73 G N -0.346 108.303 108.800 -0.251 0.000 2.446 73 G HA2 -0.282 3.681 3.960 0.006 0.000 0.217 73 G HA3 -0.282 3.681 3.960 0.006 0.000 0.217 73 G C 1.774 176.753 174.900 0.132 0.000 1.168 73 G CA 0.673 45.757 45.100 -0.027 0.000 0.771 73 G HN 0.229 nan 8.290 nan 0.000 0.551 74 R N 0.010 120.589 120.500 0.132 0.000 2.062 74 R HA -0.087 4.256 4.340 0.006 0.000 0.231 74 R C 3.092 179.395 176.300 0.005 0.000 1.136 74 R CA 2.050 58.229 56.100 0.133 0.000 0.948 74 R CB -0.485 29.862 30.300 0.079 0.000 0.845 74 R HN 0.519 nan 8.270 nan 0.000 0.430 75 T N -1.370 113.115 114.554 -0.115 0.000 2.857 75 T HA -0.047 4.307 4.350 0.006 0.000 0.266 75 T C 1.721 176.395 174.700 -0.045 0.000 1.048 75 T CA 0.900 62.935 62.100 -0.108 0.000 1.139 75 T CB -0.118 68.624 68.868 -0.209 0.000 0.874 75 T HN 0.192 nan 8.240 nan 0.000 0.455 76 L N 0.849 122.042 121.223 -0.050 0.000 2.611 76 L HA 0.402 4.745 4.340 0.006 0.000 0.229 76 L C 1.600 178.474 176.870 0.007 0.000 1.137 76 L CA 0.138 54.966 54.840 -0.020 0.000 0.901 76 L CB -0.520 41.510 42.059 -0.048 0.000 1.098 76 L HN 0.593 nan 8.230 nan 0.000 0.456 77 G N 1.524 110.342 108.800 0.030 0.000 2.298 77 G HA2 -0.271 3.692 3.960 0.006 0.000 0.287 77 G HA3 -0.271 3.692 3.960 0.006 0.000 0.287 77 G C 0.095 175.032 174.900 0.061 0.000 1.075 77 G CA -0.005 45.126 45.100 0.051 0.000 0.960 77 G HN 0.365 nan 8.290 nan 0.000 0.502 78 L N -0.754 120.531 121.223 0.105 0.000 2.999 78 L HA 0.425 4.768 4.340 0.006 0.000 0.263 78 L C 0.242 177.216 176.870 0.173 0.000 1.320 78 L CA -0.646 54.248 54.840 0.090 0.000 0.913 78 L CB 0.356 42.475 42.059 0.101 0.000 1.296 78 L HN 0.204 nan 8.230 nan 0.000 0.546 79 Y N 0.931 121.277 120.300 0.076 0.000 2.750 79 Y HA 0.501 5.055 4.550 0.006 0.000 0.247 79 Y C 0.799 176.721 175.900 0.036 0.000 1.098 79 Y CA -0.495 57.678 58.100 0.121 0.000 1.120 79 Y CB 0.793 39.357 38.460 0.175 0.000 1.210 79 Y HN 0.343 nan 8.280 nan 0.000 0.601 80 G N 1.542 110.435 108.800 0.155 0.000 2.781 80 G HA2 -0.284 3.679 3.960 0.006 0.000 0.683 80 G HA3 -0.284 3.679 3.960 0.006 0.000 0.683 80 G C 0.704 175.643 174.900 0.064 0.000 1.390 80 G CA -0.117 45.036 45.100 0.088 0.000 0.850 80 G HN 0.458 nan 8.290 nan 0.000 0.557 81 K N -0.330 120.092 120.400 0.037 0.000 2.365 81 K HA 0.239 4.562 4.320 0.006 0.000 0.197 81 K C 0.539 177.150 176.600 0.018 0.000 1.042 81 K CA 1.567 57.868 56.287 0.024 0.000 0.987 81 K CB 0.170 32.682 32.500 0.019 0.000 0.779 81 K HN 0.874 nan 8.250 nan 0.000 0.484 82 D N -1.152 119.259 120.400 0.018 0.000 2.768 82 D HA 0.003 4.646 4.640 0.006 0.000 0.327 82 D C 0.341 176.641 176.300 0.000 0.000 1.302 82 D CA -0.783 53.219 54.000 0.005 0.000 0.897 82 D CB 0.566 41.369 40.800 0.005 0.000 1.420 82 D HN -0.128 nan 8.370 nan 0.000 0.494 83 Q N -0.770 119.024 119.800 -0.011 0.000 2.096 83 Q HA -0.167 4.176 4.340 0.006 0.000 0.204 83 Q C 1.810 177.812 176.000 0.004 0.000 0.982 83 Q CA 1.684 57.477 55.803 -0.017 0.000 0.850 83 Q CB -0.062 28.664 28.738 -0.020 0.000 0.901 83 Q HN 0.468 nan 8.270 nan 0.000 0.422 84 Q N 0.347 120.153 119.800 0.010 0.000 2.084 84 Q HA -0.187 4.157 4.340 0.006 0.000 0.202 84 Q C 1.889 177.906 176.000 0.029 0.000 0.978 84 Q CA 1.145 56.958 55.803 0.016 0.000 0.844 84 Q CB 0.046 28.791 28.738 0.011 0.000 0.898 84 Q HN 0.431 nan 8.270 nan 0.000 0.426 85 E N 0.192 120.412 120.200 0.033 0.000 2.106 85 E HA -0.164 4.189 4.350 0.006 0.000 0.192 85 E C 1.927 178.580 176.600 0.087 0.000 0.984 85 E CA 0.764 57.192 56.400 0.046 0.000 0.806 85 E CB -0.056 29.669 29.700 0.041 0.000 0.750 85 E HN 0.316 nan 8.360 nan 0.000 0.458 86 A N 1.567 124.452 122.820 0.107 0.000 1.902 86 A HA -0.149 4.175 4.320 0.006 0.000 0.217 86 A C 2.402 180.119 177.584 0.222 0.000 1.181 86 A CA 1.725 53.890 52.037 0.213 0.000 0.623 86 A CB -0.614 18.384 19.000 -0.003 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.443 87 A N -0.169 122.718 122.820 0.111 0.000 1.902 87 A HA -0.072 4.252 4.320 0.006 0.000 0.217 87 A C 2.167 179.799 177.584 0.081 0.000 1.181 87 A CA 1.559 53.653 52.037 0.095 0.000 0.623 87 A CB -0.629 18.402 19.000 0.050 0.000 0.818 87 A HN 0.488 nan 8.150 nan 0.000 0.443 88 L N -0.591 120.665 121.223 0.055 0.000 2.093 88 L HA -0.148 4.195 4.340 0.006 0.000 0.208 88 L C 2.513 179.385 176.870 0.004 0.000 1.085 88 L CA 0.955 55.809 54.840 0.024 0.000 0.755 88 L CB -0.688 41.378 42.059 0.011 0.000 0.904 88 L HN 0.240 nan 8.230 nan 0.000 0.435 89 V N -0.060 119.855 119.914 0.003 0.000 2.287 89 V HA -0.309 3.814 4.120 0.006 0.000 0.248 89 V C 2.174 178.194 176.094 -0.124 0.000 1.053 89 V CA 1.981 64.197 62.300 -0.141 0.000 1.027 89 V CB -0.502 31.196 31.823 -0.208 0.000 0.646 89 V HN 0.433 nan 8.190 nan 0.000 0.447 90 D N -0.687 119.765 120.400 0.087 0.000 2.117 90 D HA -0.210 4.433 4.640 0.006 0.000 0.197 90 D C 2.054 178.404 176.300 0.083 0.000 0.987 90 D CA 1.592 55.686 54.000 0.156 0.000 0.829 90 D CB -0.270 40.667 40.800 0.228 0.000 0.961 90 D HN 0.397 nan 8.370 nan 0.000 0.460 91 M N 0.312 119.945 119.600 0.055 0.000 2.117 91 M HA -0.166 4.317 4.480 0.006 0.000 0.262 91 M C 1.907 178.231 176.300 0.039 0.000 1.065 91 M CA 1.143 56.465 55.300 0.036 0.000 1.114 91 M CB 0.129 32.737 32.600 0.015 0.000 1.361 91 M HN -0.145 nan 8.290 nan 0.000 0.408 92 V N 0.879 120.809 119.914 0.028 0.000 2.261 92 V HA -0.300 3.823 4.120 0.006 0.000 0.246 92 V C 2.260 178.410 176.094 0.094 0.000 1.047 92 V CA 2.220 64.571 62.300 0.084 0.000 1.015 92 V CB -1.166 30.666 31.823 0.015 0.000 0.642 92 V HN 0.623 nan 8.190 nan 0.000 0.446 93 N N -0.009 118.694 118.700 0.005 0.000 2.166 93 N HA -0.203 4.540 4.740 0.006 0.000 0.186 93 N C 1.508 177.074 175.510 0.094 0.000 1.019 93 N CA 1.664 54.737 53.050 0.038 0.000 0.856 93 N CB -0.072 38.481 38.487 0.109 0.000 0.993 93 N HN 0.455 nan 8.380 nan 0.000 0.426 94 D N -0.085 120.375 120.400 0.099 0.000 2.144 94 D HA -0.084 4.559 4.640 0.006 0.000 0.199 94 D C 1.801 178.164 176.300 0.105 0.000 0.984 94 D CA 1.087 55.142 54.000 0.091 0.000 0.834 94 D CB -0.742 40.103 40.800 0.074 0.000 0.955 94 D HN 0.405 nan 8.370 nan 0.000 0.465 95 G N 0.509 109.393 108.800 0.139 0.000 2.418 95 G HA2 -0.191 3.773 3.960 0.006 0.000 0.217 95 G HA3 -0.191 3.773 3.960 0.006 0.000 0.217 95 G C 1.861 176.970 174.900 0.348 0.000 1.158 95 G CA 0.723 45.949 45.100 0.210 0.000 0.771 95 G HN 0.231 nan 8.290 nan 0.000 0.545 96 V N 0.973 121.041 119.914 0.257 0.000 2.295 96 V HA -0.183 3.940 4.120 0.006 0.000 0.246 96 V C 2.683 178.818 176.094 0.067 0.000 1.049 96 V CA 2.368 64.685 62.300 0.029 0.000 1.024 96 V CB -0.392 31.359 31.823 -0.121 0.000 0.648 96 V HN 0.491 nan 8.190 nan 0.000 0.447 97 E N 0.719 120.968 120.200 0.082 0.000 2.085 97 E HA -0.249 4.105 4.350 0.006 0.000 0.194 97 E C 1.783 178.444 176.600 0.102 0.000 0.994 97 E CA 1.877 58.326 56.400 0.082 0.000 0.801 97 E CB -0.432 29.312 29.700 0.073 0.000 0.743 97 E HN 0.609 nan 8.360 nan 0.000 0.453 98 D N -0.204 120.261 120.400 0.108 0.000 2.104 98 D HA -0.168 4.475 4.640 0.006 0.000 0.194 98 D C 1.914 178.296 176.300 0.137 0.000 0.994 98 D CA 1.130 55.194 54.000 0.107 0.000 0.830 98 D CB -0.396 40.456 40.800 0.087 0.000 0.959 98 D HN 0.234 nan 8.370 nan 0.000 0.452 99 L N 0.892 122.209 121.223 0.157 0.000 2.093 99 L HA -0.043 4.301 4.340 0.006 0.000 0.208 99 L C 2.258 179.286 176.870 0.263 0.000 1.085 99 L CA 1.440 56.393 54.840 0.188 0.000 0.755 99 L CB -0.408 41.736 42.059 0.142 0.000 0.904 99 L HN -0.137 nan 8.230 nan 0.000 0.435 100 R N -1.309 119.310 120.500 0.198 0.000 2.091 100 R HA -0.198 4.146 4.340 0.006 0.000 0.238 100 R C 2.335 178.793 176.300 0.263 0.000 1.136 100 R CA 2.014 58.248 56.100 0.223 0.000 0.959 100 R CB -0.660 29.717 30.300 0.128 0.000 0.856 100 R HN 0.514 nan 8.270 nan 0.000 0.437 101 C N 0.695 120.112 119.300 0.195 0.000 2.429 101 C HA -0.051 4.412 4.460 0.006 0.000 0.277 101 C C 2.402 177.507 174.990 0.191 0.000 1.262 101 C CA 0.877 59.995 59.018 0.166 0.000 1.733 101 C CB -0.622 27.190 27.740 0.120 0.000 2.010 101 C HN 0.521 nan 8.230 nan 0.000 0.483 102 K N -0.450 120.098 120.400 0.246 0.000 2.057 102 K HA -0.177 4.146 4.320 0.006 0.000 0.206 102 K C 1.936 178.744 176.600 0.348 0.000 1.050 102 K CA 1.626 58.098 56.287 0.309 0.000 0.935 102 K CB -0.406 32.315 32.500 0.368 0.000 0.715 102 K HN 0.654 nan 8.250 nan 0.000 0.439 103 Y N 1.762 122.218 120.300 0.260 0.000 2.145 103 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 103 Y C 1.855 177.728 175.900 -0.045 0.000 1.145 103 Y CA 1.434 59.553 58.100 0.031 0.000 1.148 103 Y CB -0.152 38.386 38.460 0.131 0.000 0.981 103 Y HN -0.068 nan 8.280 nan 0.000 0.507 104 I N -0.771 119.881 120.570 0.135 0.000 2.179 104 I HA -0.346 3.827 4.170 0.006 0.000 0.242 104 I C 2.813 178.895 176.117 -0.058 0.000 1.088 104 I CA 1.666 62.980 61.300 0.023 0.000 1.357 104 I CB -0.733 37.345 38.000 0.130 0.000 1.051 104 I HN 0.266 nan 8.210 nan 0.000 0.409 105 S N 1.037 116.738 115.700 0.001 0.000 2.365 105 S HA -0.245 4.228 4.470 0.006 0.000 0.225 105 S C 2.053 176.614 174.600 -0.066 0.000 1.039 105 S CA 1.848 60.045 58.200 -0.005 0.000 1.033 105 S CB -0.442 62.786 63.200 0.046 0.000 0.887 105 S HN 0.352 nan 8.310 nan 0.000 0.447 106 L N 1.710 122.843 121.223 -0.149 0.000 1.970 106 L HA -0.078 4.265 4.340 0.006 0.000 0.212 106 L C 2.145 178.905 176.870 -0.182 0.000 1.071 106 L CA 1.897 56.592 54.840 -0.241 0.000 0.751 106 L CB -0.657 41.066 42.059 -0.561 0.000 0.889 106 L HN 0.321 nan 8.230 nan 0.000 0.432 107 I N -0.876 119.522 120.570 -0.287 0.000 2.208 107 I HA -0.261 3.912 4.170 0.006 0.000 0.245 107 I C 2.496 178.552 176.117 -0.101 0.000 1.097 107 I CA 1.459 62.650 61.300 -0.182 0.000 1.363 107 I CB -1.202 36.566 38.000 -0.388 0.000 1.051 107 I HN 0.190 nan 8.210 nan 0.000 0.413 108 V N 0.362 120.217 119.914 -0.098 0.000 2.426 108 V HA -0.124 4.000 4.120 0.006 0.000 0.242 108 V C 2.345 178.416 176.094 -0.038 0.000 1.036 108 V CA 2.028 64.288 62.300 -0.066 0.000 1.044 108 V CB -0.565 31.228 31.823 -0.049 0.000 0.688 108 V HN 0.579 nan 8.190 nan 0.000 0.462 109 T N -3.828 110.710 114.554 -0.026 0.000 2.990 109 T HA 0.145 4.499 4.350 0.006 0.000 0.250 109 T C 0.889 175.589 174.700 0.000 0.000 1.041 109 T CA 0.689 62.784 62.100 -0.009 0.000 1.010 109 T CB 0.036 68.903 68.868 -0.002 0.000 1.003 109 T HN 0.324 nan 8.240 nan 0.000 0.499 110 N N -0.275 118.426 118.700 0.002 0.000 2.498 110 N HA 0.208 4.951 4.740 0.006 0.000 0.272 110 N C -0.146 175.366 175.510 0.002 0.000 1.534 110 N CA -0.473 52.579 53.050 0.004 0.000 0.873 110 N CB -0.249 38.235 38.487 -0.005 0.000 1.415 110 N HN 0.253 nan 8.380 nan 0.000 0.496 111 Y N 1.074 121.316 120.300 -0.097 0.000 2.097 111 Y HA -0.133 4.428 4.550 0.019 0.000 0.282 111 Y C 1.911 177.770 175.900 -0.068 0.000 1.152 111 Y CA 1.996 60.028 58.100 -0.114 0.000 1.136 111 Y CB 0.314 38.699 38.460 -0.126 0.000 0.975 111 Y HN 0.152 nan 8.280 nan 0.000 0.498 112 E N 0.030 120.316 120.200 0.143 0.000 2.023 112 E HA -0.228 4.126 4.350 0.006 0.000 0.196 112 E C 2.325 178.922 176.600 -0.005 0.000 1.003 112 E CA 1.403 57.849 56.400 0.077 0.000 0.809 112 E CB -0.779 28.969 29.700 0.081 0.000 0.755 112 E HN 0.535 nan 8.360 nan 0.000 0.449 113 A N 0.369 123.187 122.820 -0.003 0.000 2.119 113 A HA 0.067 4.390 4.320 0.006 0.000 0.216 113 A C 2.183 179.753 177.584 -0.023 0.000 1.152 113 A CA 1.420 53.452 52.037 -0.009 0.000 0.708 113 A CB -0.250 18.752 19.000 0.003 0.000 0.805 113 A HN 0.297 nan 8.150 nan 0.000 0.460 114 G N -1.156 107.613 108.800 -0.051 0.000 2.833 114 G HA2 0.017 3.980 3.960 0.006 0.000 0.210 114 G HA3 0.017 3.980 3.960 0.006 0.000 0.210 114 G C 1.461 176.324 174.900 -0.062 0.000 1.139 114 G CA 0.496 45.571 45.100 -0.041 0.000 0.771 114 G HN 0.367 nan 8.290 nan 0.000 0.535 115 K N 0.851 121.141 120.400 -0.183 0.000 2.009 115 K HA -0.152 4.171 4.320 0.006 0.000 0.210 115 K C 2.033 178.611 176.600 -0.036 0.000 1.049 115 K CA 1.732 57.882 56.287 -0.227 0.000 0.929 115 K CB -0.181 32.047 32.500 -0.454 0.000 0.714 115 K HN 0.204 nan 8.250 nan 0.000 0.440 116 D N 1.149 121.532 120.400 -0.029 0.000 2.104 116 D HA -0.193 4.451 4.640 0.006 0.000 0.194 116 D C 1.519 177.844 176.300 0.041 0.000 0.994 116 D CA 1.501 55.509 54.000 0.013 0.000 0.830 116 D CB -0.195 40.607 40.800 0.003 0.000 0.959 116 D HN 0.173 nan 8.370 nan 0.000 0.452 117 D N -1.025 119.401 120.400 0.043 0.000 2.104 117 D HA -0.210 4.434 4.640 0.006 0.000 0.194 117 D C 1.944 178.290 176.300 0.076 0.000 0.994 117 D CA 0.907 54.937 54.000 0.049 0.000 0.830 117 D CB -0.474 40.354 40.800 0.048 0.000 0.959 117 D HN 0.363 nan 8.370 nan 0.000 0.452 118 Y N 1.793 122.087 120.300 -0.011 0.000 2.097 118 Y HA -0.253 4.299 4.550 0.004 0.000 0.282 118 Y C 2.417 178.345 175.900 0.047 0.000 1.152 118 Y CA 1.297 59.408 58.100 0.017 0.000 1.136 118 Y CB -0.323 38.135 38.460 -0.004 0.000 0.975 118 Y HN -0.233 nan 8.280 nan 0.000 0.498 119 V N 0.718 120.766 119.914 0.222 0.000 2.407 119 V HA -0.298 3.826 4.120 0.006 0.000 0.248 119 V C 2.266 178.395 176.094 0.060 0.000 1.055 119 V CA 2.031 64.426 62.300 0.158 0.000 1.049 119 V CB -0.550 31.361 31.823 0.147 0.000 0.662 119 V HN 0.320 nan 8.190 nan 0.000 0.455 120 K N 0.469 120.891 120.400 0.036 0.000 2.148 120 K HA 0.047 4.371 4.320 0.006 0.000 0.204 120 K C 2.122 178.716 176.600 -0.010 0.000 1.050 120 K CA 1.404 57.700 56.287 0.017 0.000 0.942 120 K CB -0.580 31.929 32.500 0.015 0.000 0.724 120 K HN 0.490 nan 8.250 nan 0.000 0.446 121 A N 0.914 123.702 122.820 -0.053 0.000 2.123 121 A HA -0.034 4.289 4.320 0.006 0.000 0.214 121 A C 2.050 179.558 177.584 -0.126 0.000 1.152 121 A CA 0.368 52.349 52.037 -0.093 0.000 0.728 121 A CB -0.273 18.648 19.000 -0.131 0.000 0.814 121 A HN 0.163 nan 8.150 nan 0.000 0.464 122 L N 0.675 121.820 121.223 -0.130 0.000 2.012 122 L HA -0.045 4.298 4.340 0.006 0.000 0.210 122 L C -0.815 176.052 176.870 -0.006 0.000 1.073 122 L CA 2.328 57.100 54.840 -0.114 0.000 0.748 122 L CB -1.145 40.911 42.059 -0.004 0.000 0.891 122 L HN 0.149 nan 8.230 nan 0.000 0.431 123 P HA -0.111 nan 4.420 nan 0.000 0.216 123 P C 1.598 179.008 177.300 0.183 0.000 1.150 123 P CA 1.788 65.060 63.100 0.287 0.000 0.837 123 P CB -0.393 31.451 31.700 0.239 0.000 0.786 124 G N -0.483 108.352 108.800 0.058 0.000 2.432 124 G HA2 -0.231 3.732 3.960 0.006 0.000 0.219 124 G HA3 -0.231 3.732 3.960 0.006 0.000 0.219 124 G C 1.540 176.401 174.900 -0.066 0.000 1.135 124 G CA 0.541 45.642 45.100 0.001 0.000 0.767 124 G HN 0.222 nan 8.290 nan 0.000 0.550 125 Q N -0.208 119.539 119.800 -0.088 0.000 2.245 125 Q HA 0.199 4.542 4.340 0.006 0.000 0.201 125 Q C 2.616 178.547 176.000 -0.115 0.000 0.955 125 Q CA 0.460 56.198 55.803 -0.109 0.000 0.870 125 Q CB -0.068 28.599 28.738 -0.117 0.000 0.945 125 Q HN 0.497 nan 8.270 nan 0.000 0.461 126 L N 0.066 121.177 121.223 -0.186 0.000 2.307 126 L HA 0.010 4.354 4.340 0.006 0.000 0.211 126 L C 2.401 178.966 176.870 -0.508 0.000 1.099 126 L CA 0.410 55.063 54.840 -0.312 0.000 0.816 126 L CB -0.217 41.473 42.059 -0.614 0.000 0.952 126 L HN 0.120 nan 8.230 nan 0.000 0.455 127 K N 0.874 121.019 120.400 -0.425 0.000 2.074 127 K HA -0.184 4.140 4.320 0.006 0.000 0.209 127 K C -0.545 175.898 176.600 -0.262 0.000 1.048 127 K CA 1.545 57.685 56.287 -0.245 0.000 0.926 127 K CB -0.686 31.831 32.500 0.028 0.000 0.713 127 K HN 0.158 nan 8.250 nan 0.000 0.444 128 P HA -0.153 nan 4.420 nan 0.000 0.217 128 P C 0.679 177.656 177.300 -0.540 0.000 1.148 128 P CA 1.328 64.131 63.100 -0.495 0.000 0.828 128 P CB -0.036 31.250 31.700 -0.691 0.000 0.783 129 F N -0.464 119.345 119.950 -0.234 0.000 2.234 129 F HA -0.042 4.486 4.527 0.002 0.000 0.296 129 F C 2.468 178.114 175.800 -0.257 0.000 1.089 129 F CA 0.901 58.748 58.000 -0.254 0.000 1.343 129 F CB -1.242 37.584 39.000 -0.291 0.000 1.040 129 F HN -0.071 nan 8.300 nan 0.000 0.498 130 E N 0.507 120.638 120.200 -0.116 0.000 2.077 130 E HA -0.165 4.188 4.350 0.006 0.000 0.193 130 E C 2.070 178.640 176.600 -0.050 0.000 0.989 130 E CA 2.121 58.484 56.400 -0.062 0.000 0.800 130 E CB -0.474 29.256 29.700 0.051 0.000 0.746 130 E HN 0.226 nan 8.360 nan 0.000 0.452 131 T N 0.837 115.345 114.554 -0.077 0.000 2.684 131 T HA -0.146 4.208 4.350 0.006 0.000 0.267 131 T C 1.822 176.477 174.700 -0.075 0.000 1.036 131 T CA 1.475 63.533 62.100 -0.070 0.000 1.148 131 T CB -0.327 68.486 68.868 -0.092 0.000 0.863 131 T HN 0.126 nan 8.240 nan 0.000 0.436 132 L N 0.357 121.520 121.223 -0.099 0.000 2.012 132 L HA -0.096 4.247 4.340 0.006 0.000 0.210 132 L C 2.557 179.385 176.870 -0.070 0.000 1.073 132 L CA 1.207 55.999 54.840 -0.080 0.000 0.748 132 L CB -0.631 41.384 42.059 -0.074 0.000 0.891 132 L HN 0.253 nan 8.230 nan 0.000 0.431 133 L N -0.396 120.771 121.223 -0.093 0.000 2.012 133 L HA -0.239 4.104 4.340 0.006 0.000 0.210 133 L C 2.916 179.753 176.870 -0.056 0.000 1.073 133 L CA 1.790 56.570 54.840 -0.100 0.000 0.748 133 L CB -0.623 41.346 42.059 -0.150 0.000 0.891 133 L HN 0.452 nan 8.230 nan 0.000 0.431 134 S N -0.838 114.837 115.700 -0.042 0.000 2.419 134 S HA -0.254 4.220 4.470 0.006 0.000 0.233 134 S C 1.706 176.292 174.600 -0.024 0.000 1.016 134 S CA 1.109 59.294 58.200 -0.025 0.000 0.974 134 S CB -0.315 62.876 63.200 -0.015 0.000 0.786 134 S HN 0.526 nan 8.310 nan 0.000 0.492 135 Q N 0.686 120.469 119.800 -0.029 0.000 2.360 135 Q HA 0.276 4.620 4.340 0.006 0.000 0.202 135 Q C -0.090 175.900 176.000 -0.017 0.000 0.915 135 Q CA 0.021 55.810 55.803 -0.023 0.000 0.943 135 Q CB 0.022 28.744 28.738 -0.028 0.000 1.064 135 Q HN 0.534 nan 8.270 nan 0.000 0.511 136 N N 0.709 119.398 118.700 -0.018 0.000 2.706 136 N HA 0.080 4.824 4.740 0.006 0.000 0.240 136 N C -1.149 174.357 175.510 -0.007 0.000 1.039 136 N CA -0.184 52.862 53.050 -0.007 0.000 0.888 136 N CB 0.480 38.966 38.487 -0.001 0.000 1.128 136 N HN -0.099 nan 8.380 nan 0.000 0.512 137 Q N 2.291 122.088 119.800 -0.005 0.000 2.475 137 Q HA -0.163 4.180 4.340 0.006 0.000 0.280 137 Q C 0.770 176.761 176.000 -0.015 0.000 1.234 137 Q CA 1.266 57.065 55.803 -0.007 0.000 0.873 137 Q CB -1.618 27.118 28.738 -0.004 0.000 1.256 137 Q HN 0.969 nan 8.270 nan 0.000 0.475 138 G N -1.878 106.913 108.800 -0.015 0.000 2.212 138 G HA2 -0.101 3.862 3.960 0.006 0.000 0.267 138 G HA3 -0.101 3.862 3.960 0.006 0.000 0.267 138 G C 0.960 175.848 174.900 -0.019 0.000 1.002 138 G CA 0.944 46.034 45.100 -0.015 0.000 0.729 138 G HN 1.873 nan 8.290 nan 0.000 0.517 139 G N -1.162 107.622 108.800 -0.026 0.000 2.143 139 G HA2 -0.287 3.676 3.960 0.006 0.000 0.248 139 G HA3 -0.287 3.676 3.960 0.006 0.000 0.248 139 G C 0.872 175.754 174.900 -0.030 0.000 0.991 139 G CA 1.287 46.368 45.100 -0.032 0.000 0.689 139 G HN 0.907 nan 8.290 nan 0.000 0.522 140 K N -0.265 120.106 120.400 -0.048 0.000 2.393 140 K HA 0.138 4.461 4.320 0.006 0.000 0.193 140 K C 2.160 178.663 176.600 -0.161 0.000 1.026 140 K CA 1.308 57.550 56.287 -0.074 0.000 1.064 140 K CB 0.265 32.730 32.500 -0.058 0.000 0.833 140 K HN 0.632 nan 8.250 nan 0.000 0.521 141 T N -1.946 112.488 114.554 -0.201 0.000 2.638 141 T HA 0.286 4.639 4.350 0.006 0.000 0.169 141 T C 0.199 174.464 174.700 -0.725 0.000 0.790 141 T CA -0.392 61.420 62.100 -0.479 0.000 1.151 141 T CB -0.031 68.714 68.868 -0.205 0.000 2.581 141 T HN -0.130 nan 8.240 nan 0.000 0.391 142 F N -0.736 119.255 119.950 0.069 0.000 2.661 142 F HA 0.679 5.209 4.527 0.005 0.000 0.347 142 F C 1.173 177.016 175.800 0.072 0.000 1.086 142 F CA -1.441 56.628 58.000 0.114 0.000 1.016 142 F CB 0.830 39.837 39.000 0.013 0.000 1.368 142 F HN 0.194 nan 8.300 nan 0.000 0.505 143 I N 0.393 121.123 120.570 0.267 0.000 2.353 143 I HA 0.042 4.216 4.170 0.006 0.000 0.248 143 I C 0.003 176.135 176.117 0.024 0.000 1.119 143 I CA 1.288 62.603 61.300 0.026 0.000 1.417 143 I CB 0.092 38.064 38.000 -0.047 0.000 1.078 143 I HN 0.090 nan 8.210 nan 0.000 0.421 144 V N 1.267 121.211 119.914 0.051 0.000 2.483 144 V HA 0.718 4.842 4.120 0.006 0.000 0.297 144 V C 0.432 176.564 176.094 0.064 0.000 1.027 144 V CA -0.299 62.017 62.300 0.027 0.000 0.855 144 V CB 0.455 32.267 31.823 -0.019 0.000 0.995 144 V HN 0.616 nan 8.190 nan 0.000 0.424 145 G N 4.567 113.406 108.800 0.065 0.000 2.569 145 G HA2 -0.201 3.763 3.960 0.006 0.000 0.259 145 G HA3 -0.201 3.763 3.960 0.006 0.000 0.259 145 G C 0.014 175.003 174.900 0.149 0.000 1.263 145 G CA 0.430 45.576 45.100 0.076 0.000 0.928 145 G HN 0.669 nan 8.290 nan 0.000 0.572 146 D N 1.305 121.791 120.400 0.143 0.000 2.501 146 D HA 0.216 4.859 4.640 0.006 0.000 0.224 146 D C 0.811 177.268 176.300 0.262 0.000 1.202 146 D CA 0.493 54.634 54.000 0.236 0.000 0.829 146 D CB 0.619 41.501 40.800 0.136 0.000 1.023 146 D HN 0.503 nan 8.370 nan 0.000 0.499 147 Q N 0.288 120.100 119.800 0.021 0.000 2.451 147 Q HA 0.437 4.781 4.340 0.006 0.000 0.281 147 Q C -0.451 175.003 176.000 -0.909 0.000 1.099 147 Q CA -0.882 54.694 55.803 -0.378 0.000 0.806 147 Q CB 2.980 31.600 28.738 -0.197 0.000 1.419 147 Q HN 0.075 nan 8.270 nan 0.000 0.427 148 I N 1.605 121.318 120.570 -1.429 0.000 2.754 148 I HA 0.037 4.210 4.170 0.006 0.000 0.285 148 I C -0.164 175.662 176.117 -0.486 0.000 1.166 148 I CA 0.685 61.278 61.300 -1.180 0.000 1.417 148 I CB 0.544 37.982 38.000 -0.938 0.000 1.382 148 I HN 0.770 nan 8.210 nan 0.000 0.588 149 S N 5.085 120.565 115.700 -0.367 0.000 2.667 149 S HA 0.354 4.827 4.470 0.006 0.000 0.292 149 S C 0.565 175.062 174.600 -0.171 0.000 1.126 149 S CA -0.680 57.376 58.200 -0.241 0.000 0.881 149 S CB 1.184 64.185 63.200 -0.332 0.000 1.132 149 S HN 0.643 nan 8.310 nan 0.000 0.492 150 F N 0.299 120.195 119.950 -0.090 0.000 2.216 150 F HA 0.173 4.703 4.527 0.005 0.000 0.300 150 F C 2.236 178.013 175.800 -0.039 0.000 1.085 150 F CA 0.825 58.815 58.000 -0.017 0.000 1.326 150 F CB -1.139 37.750 39.000 -0.185 0.000 1.027 150 F HN 0.650 nan 8.300 nan 0.000 0.497 151 A N 0.875 123.189 122.820 -0.842 0.000 1.972 151 A HA -0.187 4.136 4.320 0.006 0.000 0.219 151 A C 2.037 179.493 177.584 -0.213 0.000 1.169 151 A CA 1.898 53.636 52.037 -0.499 0.000 0.635 151 A CB -1.019 17.643 19.000 -0.564 0.000 0.810 151 A HN 0.510 nan 8.150 nan 0.000 0.446 152 D N -1.135 119.139 120.400 -0.210 0.000 2.097 152 D HA -0.171 4.472 4.640 0.006 0.000 0.195 152 D C 1.687 177.881 176.300 -0.176 0.000 0.989 152 D CA 1.574 55.495 54.000 -0.132 0.000 0.827 152 D CB -0.315 40.341 40.800 -0.241 0.000 0.966 152 D HN 0.620 nan 8.370 nan 0.000 0.456 153 Y N 1.099 121.366 120.300 -0.056 0.000 2.224 153 Y HA -0.142 4.411 4.550 0.005 0.000 0.289 153 Y C 2.312 178.185 175.900 -0.045 0.000 1.146 153 Y CA 0.805 58.872 58.100 -0.056 0.000 1.182 153 Y CB -0.554 37.859 38.460 -0.077 0.000 0.983 153 Y HN -0.054 nan 8.280 nan 0.000 0.524 154 N N 0.413 119.169 118.700 0.093 0.000 2.106 154 N HA -0.148 4.595 4.740 0.006 0.000 0.188 154 N C 1.852 177.336 175.510 -0.044 0.000 1.029 154 N CA 0.953 54.019 53.050 0.026 0.000 0.848 154 N CB -0.547 37.953 38.487 0.023 0.000 1.007 154 N HN 0.275 nan 8.380 nan 0.000 0.423 155 L N 0.637 121.802 121.223 -0.097 0.000 2.012 155 L HA -0.074 4.269 4.340 0.006 0.000 0.210 155 L C 2.173 179.005 176.870 -0.063 0.000 1.073 155 L CA 1.379 56.106 54.840 -0.189 0.000 0.748 155 L CB -1.160 40.772 42.059 -0.211 0.000 0.891 155 L HN 0.273 nan 8.230 nan 0.000 0.431 156 L N -0.158 121.084 121.223 0.031 0.000 2.012 156 L HA -0.263 4.080 4.340 0.006 0.000 0.210 156 L C 2.215 179.103 176.870 0.030 0.000 1.073 156 L CA 2.390 57.249 54.840 0.032 0.000 0.748 156 L CB -1.033 41.002 42.059 -0.041 0.000 0.891 156 L HN 0.512 nan 8.230 nan 0.000 0.431 157 D N -1.029 119.395 120.400 0.041 0.000 2.104 157 D HA -0.266 4.378 4.640 0.006 0.000 0.194 157 D C 2.184 178.489 176.300 0.010 0.000 0.994 157 D CA 1.688 55.721 54.000 0.054 0.000 0.830 157 D CB -0.228 40.611 40.800 0.065 0.000 0.959 157 D HN 0.320 nan 8.370 nan 0.000 0.452 158 L N 0.021 121.225 121.223 -0.032 0.000 2.042 158 L HA -0.122 4.221 4.340 0.006 0.000 0.210 158 L C 2.196 179.100 176.870 0.057 0.000 1.076 158 L CA 1.502 56.321 54.840 -0.034 0.000 0.749 158 L CB -0.368 41.605 42.059 -0.143 0.000 0.893 158 L HN 0.204 nan 8.230 nan 0.000 0.432 159 L N -1.582 119.638 121.223 -0.006 0.000 2.056 159 L HA -0.210 4.134 4.340 0.006 0.000 0.207 159 L C 2.484 179.409 176.870 0.091 0.000 1.078 159 L CA 1.101 55.962 54.840 0.035 0.000 0.749 159 L CB -0.570 41.504 42.059 0.024 0.000 0.901 159 L HN 0.283 nan 8.230 nan 0.000 0.433 160 L N 0.270 121.536 121.223 0.070 0.000 2.042 160 L HA -0.234 4.110 4.340 0.006 0.000 0.210 160 L C 2.587 179.499 176.870 0.069 0.000 1.076 160 L CA 1.550 56.438 54.840 0.080 0.000 0.749 160 L CB -0.527 41.589 42.059 0.095 0.000 0.893 160 L HN 0.357 nan 8.230 nan 0.000 0.432 161 I N -3.342 117.237 120.570 0.014 0.000 2.394 161 I HA -0.237 3.937 4.170 0.006 0.000 0.251 161 I C 2.201 178.252 176.117 -0.110 0.000 1.136 161 I CA 1.456 62.702 61.300 -0.090 0.000 1.425 161 I CB -0.628 37.194 38.000 -0.297 0.000 1.079 161 I HN 0.192 nan 8.210 nan 0.000 0.425 162 H N 1.281 120.337 119.070 -0.023 0.000 2.428 162 H HA -0.002 4.555 4.556 0.001 0.000 0.296 162 H C 2.116 177.512 175.328 0.115 0.000 1.062 162 H CA 1.587 57.687 56.048 0.087 0.000 1.350 162 H CB 0.009 29.820 29.762 0.081 0.000 1.403 162 H HN 0.459 nan 8.280 nan 0.000 0.533 163 E N -0.108 120.198 120.200 0.177 0.000 2.110 163 E HA -0.137 4.216 4.350 0.006 0.000 0.193 163 E C 2.121 178.790 176.600 0.115 0.000 0.988 163 E CA 1.177 57.659 56.400 0.137 0.000 0.804 163 E CB 0.089 29.855 29.700 0.110 0.000 0.745 163 E HN 0.222 nan 8.360 nan 0.000 0.458 164 V N 1.181 121.155 119.914 0.100 0.000 2.358 164 V HA -0.234 3.889 4.120 0.006 0.000 0.246 164 V C 2.272 178.433 176.094 0.111 0.000 1.047 164 V CA 1.298 63.653 62.300 0.093 0.000 1.035 164 V CB -0.332 31.540 31.823 0.081 0.000 0.658 164 V HN 0.233 nan 8.190 nan 0.000 0.452 165 L N 0.414 121.714 121.223 0.128 0.000 2.017 165 L HA 0.091 4.435 4.340 0.006 0.000 0.208 165 L C 1.283 178.238 176.870 0.142 0.000 1.073 165 L CA 2.218 57.146 54.840 0.147 0.000 0.745 165 L CB -0.359 41.792 42.059 0.152 0.000 0.894 165 L HN 0.263 nan 8.230 nan 0.000 0.432 166 A N -0.711 122.204 122.820 0.160 0.000 3.082 166 A HA 0.571 4.894 4.320 0.006 0.000 0.328 166 A C -2.530 175.134 177.584 0.134 0.000 1.089 166 A CA -1.128 51.000 52.037 0.151 0.000 0.802 166 A CB -0.288 18.829 19.000 0.195 0.000 1.138 166 A HN 0.076 nan 8.150 nan 0.000 0.474 167 P HA 0.204 nan 4.420 nan 0.000 0.261 167 P C 1.237 178.588 177.300 0.086 0.000 1.173 167 P CA 2.375 65.529 63.100 0.091 0.000 0.760 167 P CB 0.633 32.377 31.700 0.072 0.000 0.783 168 G N 2.628 111.480 108.800 0.086 0.000 2.162 168 G HA2 -0.384 3.579 3.960 0.006 0.000 0.260 168 G HA3 -0.384 3.579 3.960 0.006 0.000 0.260 168 G C 1.165 176.123 174.900 0.096 0.000 0.976 168 G CA 0.232 45.379 45.100 0.078 0.000 0.655 168 G HN 0.714 nan 8.290 nan 0.000 0.533 169 C N -0.498 118.881 119.300 0.133 0.000 2.409 169 C HA 0.293 4.756 4.460 0.006 0.000 0.284 169 C C 2.477 177.614 174.990 0.244 0.000 1.354 169 C CA 1.202 60.327 59.018 0.178 0.000 1.787 169 C CB -1.207 26.659 27.740 0.209 0.000 1.900 169 C HN 0.487 nan 8.230 nan 0.000 0.520 170 L N 0.860 122.211 121.223 0.213 0.000 2.591 170 L HA 0.079 4.423 4.340 0.006 0.000 0.228 170 L C 1.903 178.869 176.870 0.160 0.000 1.133 170 L CA 0.475 55.475 54.840 0.266 0.000 0.880 170 L CB -0.676 41.501 42.059 0.197 0.000 1.033 170 L HN 0.211 nan 8.230 nan 0.000 0.450 171 D N 1.539 121.984 120.400 0.076 0.000 2.190 171 D HA -0.181 4.462 4.640 0.006 0.000 0.200 171 D C 2.095 178.339 176.300 -0.093 0.000 0.992 171 D CA 1.497 55.499 54.000 0.003 0.000 0.854 171 D CB 0.194 40.992 40.800 -0.004 0.000 0.936 171 D HN 0.338 nan 8.370 nan 0.000 0.462 172 A N -0.689 121.993 122.820 -0.230 0.000 2.238 172 A HA 0.076 4.399 4.320 0.006 0.000 0.208 172 A C 0.064 177.128 177.584 -0.865 0.000 1.177 172 A CA 0.107 51.789 52.037 -0.592 0.000 0.804 172 A CB -0.166 18.333 19.000 -0.836 0.000 0.823 172 A HN 0.076 nan 8.150 nan 0.000 0.482 173 F N -1.276 118.678 119.950 0.007 0.000 2.809 173 F HA 0.357 4.883 4.527 -0.002 0.000 0.369 173 F C -2.243 173.561 175.800 0.006 0.000 1.225 173 F CA -2.217 55.785 58.000 0.003 0.000 1.201 173 F CB 1.473 40.477 39.000 0.007 0.000 1.527 173 F HN -0.050 nan 8.300 nan 0.000 0.565 174 P HA -0.126 nan 4.420 nan 0.000 0.216 174 P C 1.804 179.153 177.300 0.081 0.000 1.150 174 P CA 1.432 64.575 63.100 0.071 0.000 0.837 174 P CB 0.422 32.141 31.700 0.032 0.000 0.786 175 L N -1.676 119.597 121.223 0.084 0.000 2.044 175 L HA -0.123 4.220 4.340 0.006 0.000 0.205 175 L C 2.487 179.396 176.870 0.064 0.000 1.075 175 L CA 1.238 56.109 54.840 0.053 0.000 0.747 175 L CB -1.094 40.975 42.059 0.018 0.000 0.903 175 L HN -0.048 nan 8.230 nan 0.000 0.435 176 L N -0.689 120.574 121.223 0.067 0.000 2.042 176 L HA -0.240 4.103 4.340 0.006 0.000 0.210 176 L C 2.910 179.870 176.870 0.150 0.000 1.076 176 L CA 1.376 56.253 54.840 0.062 0.000 0.749 176 L CB -0.537 41.535 42.059 0.023 0.000 0.893 176 L HN 0.265 nan 8.230 nan 0.000 0.432 177 S N -0.380 115.405 115.700 0.141 0.000 2.359 177 S HA -0.222 4.251 4.470 0.006 0.000 0.224 177 S C 2.086 176.745 174.600 0.098 0.000 1.035 177 S CA 1.448 59.718 58.200 0.117 0.000 1.018 177 S CB -0.118 63.141 63.200 0.097 0.000 0.876 177 S HN 0.459 nan 8.310 nan 0.000 0.448 178 A N -0.302 122.572 122.820 0.091 0.000 1.969 178 A HA -0.001 4.322 4.320 0.006 0.000 0.218 178 A C 1.994 179.622 177.584 0.073 0.000 1.169 178 A CA 1.484 53.558 52.037 0.061 0.000 0.635 178 A CB -1.054 17.971 19.000 0.043 0.000 0.810 178 A HN 0.779 nan 8.150 nan 0.000 0.445 179 Y N 0.614 120.889 120.300 -0.042 0.000 2.181 179 Y HA -0.187 4.367 4.550 0.006 0.000 0.288 179 Y C 2.240 178.106 175.900 -0.055 0.000 1.146 179 Y CA 2.002 60.061 58.100 -0.069 0.000 1.164 179 Y CB -0.274 38.146 38.460 -0.065 0.000 0.982 179 Y HN 0.065 nan 8.280 nan 0.000 0.515 180 V N 0.257 120.223 119.914 0.086 0.000 2.295 180 V HA -0.293 3.831 4.120 0.006 0.000 0.246 180 V C 2.607 178.663 176.094 -0.064 0.000 1.049 180 V CA 2.033 64.324 62.300 -0.015 0.000 1.024 180 V CB -1.565 30.298 31.823 0.066 0.000 0.648 180 V HN 0.645 nan 8.190 nan 0.000 0.447 181 G N -0.691 108.094 108.800 -0.026 0.000 2.402 181 G HA2 -0.276 3.687 3.960 0.006 0.000 0.216 181 G HA3 -0.276 3.687 3.960 0.006 0.000 0.216 181 G C 1.727 176.588 174.900 -0.065 0.000 1.162 181 G CA 0.915 45.996 45.100 -0.031 0.000 0.777 181 G HN 0.434 nan 8.290 nan 0.000 0.539 182 R N -0.615 119.827 120.500 -0.096 0.000 2.062 182 R HA 0.031 4.375 4.340 0.006 0.000 0.231 182 R C 2.478 178.683 176.300 -0.158 0.000 1.136 182 R CA 1.023 57.048 56.100 -0.125 0.000 0.948 182 R CB -0.338 29.872 30.300 -0.150 0.000 0.845 182 R HN 0.287 nan 8.270 nan 0.000 0.430 183 L N 0.446 121.514 121.223 -0.258 0.000 2.056 183 L HA -0.066 4.278 4.340 0.006 0.000 0.207 183 L C 2.331 179.125 176.870 -0.127 0.000 1.078 183 L CA 1.562 56.258 54.840 -0.239 0.000 0.749 183 L CB -0.538 41.261 42.059 -0.432 0.000 0.901 183 L HN 0.101 nan 8.230 nan 0.000 0.433 184 S N -0.580 115.052 115.700 -0.113 0.000 2.442 184 S HA -0.104 4.370 4.470 0.006 0.000 0.236 184 S C 1.942 176.521 174.600 -0.035 0.000 1.007 184 S CA 0.970 59.135 58.200 -0.059 0.000 0.965 184 S CB -0.296 62.875 63.200 -0.048 0.000 0.773 184 S HN 0.482 nan 8.310 nan 0.000 0.504 185 A N 0.981 123.778 122.820 -0.039 0.000 2.238 185 A HA 0.210 4.533 4.320 0.006 0.000 0.210 185 A C 0.815 178.395 177.584 -0.006 0.000 1.179 185 A CA -0.244 51.780 52.037 -0.020 0.000 0.827 185 A CB -0.019 18.965 19.000 -0.025 0.000 0.856 185 A HN 0.330 nan 8.150 nan 0.000 0.488 186 R N 0.654 121.152 120.500 -0.002 0.000 2.480 186 R HA 0.103 4.446 4.340 0.006 0.000 0.303 186 R C -1.828 174.494 176.300 0.037 0.000 0.985 186 R CA -0.984 55.131 56.100 0.025 0.000 1.051 186 R CB 0.154 30.480 30.300 0.043 0.000 0.935 186 R HN 0.161 nan 8.270 nan 0.000 0.410 187 P HA -0.220 nan 4.420 nan 0.000 0.215 187 P C 0.485 177.817 177.300 0.054 0.000 1.157 187 P CA 1.402 64.525 63.100 0.038 0.000 0.874 187 P CB 0.237 31.957 31.700 0.034 0.000 0.790 188 K N -1.148 119.290 120.400 0.064 0.000 2.057 188 K HA -0.118 4.205 4.320 0.006 0.000 0.206 188 K C 1.983 178.653 176.600 0.116 0.000 1.050 188 K CA 0.962 57.299 56.287 0.083 0.000 0.935 188 K CB -0.858 31.685 32.500 0.071 0.000 0.715 188 K HN 0.042 nan 8.250 nan 0.000 0.439 189 L N 2.127 123.413 121.223 0.106 0.000 2.017 189 L HA -0.171 4.172 4.340 0.006 0.000 0.208 189 L C 2.240 179.172 176.870 0.103 0.000 1.073 189 L CA 1.827 56.745 54.840 0.131 0.000 0.745 189 L CB -0.507 41.622 42.059 0.116 0.000 0.894 189 L HN 0.031 nan 8.230 nan 0.000 0.432 190 K N -0.710 119.722 120.400 0.053 0.000 2.044 190 K HA -0.229 4.094 4.320 0.006 0.000 0.210 190 K C 1.955 178.567 176.600 0.019 0.000 1.049 190 K CA 1.663 57.960 56.287 0.017 0.000 0.927 190 K CB -0.276 32.232 32.500 0.014 0.000 0.713 190 K HN 0.446 nan 8.250 nan 0.000 0.443 191 A N 0.721 123.575 122.820 0.057 0.000 1.877 191 A HA -0.171 4.152 4.320 0.006 0.000 0.216 191 A C 2.018 179.650 177.584 0.080 0.000 1.186 191 A CA 1.467 53.542 52.037 0.062 0.000 0.620 191 A CB -0.857 18.191 19.000 0.080 0.000 0.822 191 A HN 0.539 nan 8.150 nan 0.000 0.443 192 F N 0.670 120.615 119.950 -0.008 0.000 2.102 192 F HA -0.132 4.398 4.527 0.005 0.000 0.298 192 F C 1.866 177.615 175.800 -0.086 0.000 1.105 192 F CA 1.716 59.717 58.000 0.002 0.000 1.239 192 F CB -0.359 38.664 39.000 0.038 0.000 0.991 192 F HN 0.130 nan 8.300 nan 0.000 0.474 193 L N -0.170 120.849 121.223 -0.339 0.000 2.191 193 L HA -0.163 4.181 4.340 0.006 0.000 0.212 193 L C 2.518 179.204 176.870 -0.307 0.000 1.103 193 L CA 1.032 55.475 54.840 -0.662 0.000 0.769 193 L CB -0.965 40.834 42.059 -0.433 0.000 0.908 193 L HN 0.280 nan 8.230 nan 0.000 0.438 194 A N -0.690 122.038 122.820 -0.153 0.000 2.178 194 A HA 0.033 4.356 4.320 0.006 0.000 0.211 194 A C 1.337 178.897 177.584 -0.041 0.000 1.157 194 A CA 0.430 52.434 52.037 -0.055 0.000 0.780 194 A CB -0.222 18.762 19.000 -0.027 0.000 0.828 194 A HN 0.406 nan 8.150 nan 0.000 0.476 195 S N -0.367 115.279 115.700 -0.090 0.000 2.584 195 S HA 0.359 4.832 4.470 0.006 0.000 0.273 195 S C -1.690 172.887 174.600 -0.038 0.000 1.311 195 S CA -0.981 57.184 58.200 -0.059 0.000 1.034 195 S CB 1.018 64.182 63.200 -0.060 0.000 0.939 195 S HN 0.041 nan 8.310 nan 0.000 0.513 196 P HA -0.195 nan 4.420 nan 0.000 0.217 196 P C 1.415 178.710 177.300 -0.009 0.000 1.148 196 P CA 1.691 64.786 63.100 -0.008 0.000 0.828 196 P CB -0.087 31.611 31.700 -0.003 0.000 0.783 197 E N -1.698 118.500 120.200 -0.005 0.000 2.204 197 E HA -0.238 4.115 4.350 0.006 0.000 0.195 197 E C 1.772 178.387 176.600 0.024 0.000 0.990 197 E CA 0.867 57.286 56.400 0.032 0.000 0.821 197 E CB -0.666 29.088 29.700 0.089 0.000 0.750 197 E HN 0.285 nan 8.360 nan 0.000 0.477 198 Y N 0.388 120.534 120.300 -0.258 0.000 2.314 198 Y HA 0.051 4.604 4.550 0.005 0.000 0.294 198 Y C 2.141 177.958 175.900 -0.138 0.000 1.139 198 Y CA 0.862 58.788 58.100 -0.290 0.000 1.162 198 Y CB 0.016 38.066 38.460 -0.683 0.000 1.121 198 Y HN -0.104 nan 8.280 nan 0.000 0.529 199 V N 1.432 121.365 119.914 0.031 0.000 2.407 199 V HA -0.283 3.840 4.120 0.006 0.000 0.248 199 V C 1.319 177.372 176.094 -0.068 0.000 1.055 199 V CA 2.117 64.418 62.300 0.003 0.000 1.049 199 V CB -0.646 31.206 31.823 0.048 0.000 0.662 199 V HN 0.457 nan 8.190 nan 0.000 0.455 200 N N -0.040 118.627 118.700 -0.054 0.000 2.461 200 N HA 0.137 4.880 4.740 0.006 0.000 0.188 200 N C 0.245 175.721 175.510 -0.058 0.000 1.134 200 N CA 0.321 53.344 53.050 -0.045 0.000 0.878 200 N CB -0.091 38.383 38.487 -0.022 0.000 0.972 200 N HN 0.401 nan 8.380 nan 0.000 0.456 201 L N 2.363 123.527 121.223 -0.097 0.000 2.312 201 L HA 0.373 4.716 4.340 0.006 0.000 0.281 201 L C -1.951 174.848 176.870 -0.118 0.000 1.070 201 L CA -1.766 53.021 54.840 -0.090 0.000 0.805 201 L CB 1.215 43.226 42.059 -0.080 0.000 1.174 201 L HN -0.158 nan 8.230 nan 0.000 0.434 202 P HA 0.134 nan 4.420 nan 0.000 0.272 202 P C 0.861 178.120 177.300 -0.069 0.000 1.223 202 P CA -0.269 62.786 63.100 -0.074 0.000 0.784 202 P CB 1.376 33.038 31.700 -0.063 0.000 0.923 203 I N 0.782 121.322 120.570 -0.051 0.000 2.226 203 I HA -0.220 3.953 4.170 0.006 0.000 0.245 203 I C 0.771 176.909 176.117 0.036 0.000 1.100 203 I CA 1.669 62.965 61.300 -0.007 0.000 1.374 203 I CB -0.450 37.573 38.000 0.038 0.000 1.057 203 I HN 0.450 nan 8.210 nan 0.000 0.413 204 N N -0.799 117.905 118.700 0.008 0.000 2.265 204 N HA 0.335 5.079 4.740 0.006 0.000 0.300 204 N C 0.687 176.156 175.510 -0.069 0.000 1.148 204 N CA -0.066 52.981 53.050 -0.006 0.000 0.772 204 N CB 1.599 40.076 38.487 -0.016 0.000 1.434 204 N HN -0.050 nan 8.380 nan 0.000 0.481 205 G N 0.471 109.206 108.800 -0.108 0.000 2.450 205 G HA2 -0.284 3.679 3.960 0.006 0.000 0.220 205 G HA3 -0.284 3.679 3.960 0.006 0.000 0.220 205 G C 1.028 175.842 174.900 -0.144 0.000 1.130 205 G CA 0.972 45.974 45.100 -0.163 0.000 0.760 205 G HN 0.746 nan 8.290 nan 0.000 0.557 206 N N 0.053 118.671 118.700 -0.137 0.000 2.398 206 N HA 0.204 4.947 4.740 0.006 0.000 0.188 206 N C 1.562 176.988 175.510 -0.141 0.000 1.122 206 N CA 0.794 53.763 53.050 -0.136 0.000 0.866 206 N CB -0.206 38.198 38.487 -0.138 0.000 0.970 206 N HN 0.485 nan 8.380 nan 0.000 0.462 207 G N -0.139 108.583 108.800 -0.131 0.000 2.184 207 G HA2 -0.347 3.616 3.960 0.006 0.000 0.264 207 G HA3 -0.347 3.616 3.960 0.006 0.000 0.264 207 G C -0.188 174.610 174.900 -0.169 0.000 0.975 207 G CA 0.573 45.597 45.100 -0.126 0.000 0.642 207 G HN 0.526 nan 8.290 nan 0.000 0.536 208 K N 0.586 120.841 120.400 -0.241 0.000 2.154 208 K HA 0.592 4.915 4.320 0.006 0.000 0.264 208 K C 0.644 177.100 176.600 -0.240 0.000 1.008 208 K CA 0.162 56.213 56.287 -0.392 0.000 0.937 208 K CB 0.720 32.810 32.500 -0.684 0.000 1.002 208 K HN 0.714 nan 8.250 nan 0.000 0.469 209 Q N 0.000 119.696 119.800 -0.174 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.822 55.803 0.033 0.000 1.022 209 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481