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 3chk_1_A DATA FIRST_RESID 11 DATA SEQUENCE GVTAVVQKVV EACQDESKRL DLIEIARSYP PNQLRNMQRT FQAITGTFLD DATA SEQUENCE AFLKKHLSKD FESLVLMLYK PRAQLLCELI RGATKGAGTD EKCLVDVLLT DATA SEQUENCE IETHEVREIR QLYYQLYNDS LGDVVRKDCG DKYMWAKLIN AVATGDRIPR DATA SEQUENCE DTHELEEDLV LVRKAIETKG VKKDEVSTWI RIFATYTRAD FRQLHKMYSA DATA SEQUENCE KYNGDSLRAG VEDEFQGLDE YAFKLAHDFL YDPCCAAAFS MNVAFAGSGS DATA SEQUENCE DSNRLNRITA MHFRECKGCK YYYKKVYGQA FDERCATELK GVYGDAIKLL DATA SEQUENCE WEP 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 11 G C 0.000 174.875 174.900 -0.042 0.000 0.946 11 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 12 V N 2.015 121.895 119.914 -0.057 0.000 2.380 12 V HA -0.185 3.934 4.120 -0.002 0.000 0.251 12 V C 2.974 179.041 176.094 -0.046 0.000 1.063 12 V CA 4.017 66.275 62.300 -0.070 0.000 1.055 12 V CB -0.423 31.368 31.823 -0.054 0.000 0.657 12 V HN 1.191 nan 8.190 nan 0.000 0.455 13 T N -1.932 112.599 114.554 -0.038 0.000 2.867 13 T HA -0.029 4.320 4.350 -0.002 0.000 0.268 13 T C 1.917 176.597 174.700 -0.033 0.000 1.057 13 T CA 1.402 63.477 62.100 -0.041 0.000 1.136 13 T CB -0.604 68.237 68.868 -0.045 0.000 0.874 13 T HN 0.629 nan 8.240 nan 0.000 0.466 14 A N 1.000 123.808 122.820 -0.021 0.000 1.969 14 A HA 0.143 4.462 4.320 -0.002 0.000 0.218 14 A C 2.571 180.161 177.584 0.009 0.000 1.169 14 A CA 1.329 53.364 52.037 -0.004 0.000 0.635 14 A CB -0.917 18.088 19.000 0.008 0.000 0.810 14 A HN 0.427 nan 8.150 nan 0.000 0.445 15 V N -0.445 119.465 119.914 -0.007 0.000 2.427 15 V HA -0.195 3.924 4.120 -0.002 0.000 0.248 15 V C 2.543 178.665 176.094 0.047 0.000 1.051 15 V CA 1.728 64.033 62.300 0.007 0.000 1.048 15 V CB -0.672 31.093 31.823 -0.097 0.000 0.666 15 V HN 0.362 nan 8.190 nan 0.000 0.456 16 V N -0.038 119.900 119.914 0.040 0.000 2.324 16 V HA -0.352 3.767 4.120 -0.002 0.000 0.250 16 V C 2.533 178.657 176.094 0.049 0.000 1.060 16 V CA 2.448 64.801 62.300 0.087 0.000 1.042 16 V CB -0.673 31.146 31.823 -0.006 0.000 0.650 16 V HN 0.570 nan 8.190 nan 0.000 0.450 17 Q N 0.636 120.439 119.800 0.004 0.000 2.050 17 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 17 Q C 2.221 178.248 176.000 0.046 0.000 0.980 17 Q CA 2.150 57.953 55.803 0.001 0.000 0.840 17 Q CB -0.467 28.265 28.738 -0.009 0.000 0.898 17 Q HN 0.604 nan 8.270 nan 0.000 0.424 18 K N -0.925 119.512 120.400 0.062 0.000 2.074 18 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 18 K C 1.839 178.503 176.600 0.107 0.000 1.048 18 K CA 1.566 57.903 56.287 0.084 0.000 0.926 18 K CB -0.117 32.442 32.500 0.098 0.000 0.713 18 K HN 0.154 nan 8.250 nan 0.000 0.444 19 V N 0.477 120.464 119.914 0.122 0.000 2.261 19 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 19 V C 2.315 178.542 176.094 0.223 0.000 1.047 19 V CA 1.702 64.084 62.300 0.136 0.000 1.015 19 V CB -0.306 31.570 31.823 0.087 0.000 0.642 19 V HN 0.168 nan 8.190 nan 0.000 0.446 20 V N 0.161 120.216 119.914 0.235 0.000 2.252 20 V HA -0.340 3.778 4.120 -0.002 0.000 0.249 20 V C 2.430 178.642 176.094 0.197 0.000 1.056 20 V CA 2.449 64.913 62.300 0.273 0.000 1.022 20 V CB -0.798 31.065 31.823 0.067 0.000 0.641 20 V HN 0.644 nan 8.190 nan 0.000 0.445 21 E N 0.222 120.486 120.200 0.108 0.000 2.106 21 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 21 E C 2.302 178.930 176.600 0.047 0.000 0.984 21 E CA 1.179 57.614 56.400 0.060 0.000 0.806 21 E CB -0.354 29.375 29.700 0.048 0.000 0.750 21 E HN 0.613 nan 8.360 nan 0.000 0.458 22 A N 0.661 123.527 122.820 0.077 0.000 1.972 22 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 22 A C 2.291 179.904 177.584 0.049 0.000 1.169 22 A CA 1.002 53.085 52.037 0.076 0.000 0.635 22 A CB -0.616 18.453 19.000 0.115 0.000 0.810 22 A HN 0.340 nan 8.150 nan 0.000 0.446 23 C N -1.339 117.975 119.300 0.024 0.000 2.485 23 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 23 C C 2.506 177.282 174.990 -0.357 0.000 1.376 23 C CA 0.909 59.844 59.018 -0.138 0.000 1.759 23 C CB -0.985 26.643 27.740 -0.188 0.000 1.970 23 C HN 0.667 nan 8.230 nan 0.000 0.509 24 Q N -0.266 119.388 119.800 -0.244 0.000 2.319 24 Q HA 0.095 4.433 4.340 -0.002 0.000 0.202 24 Q C -0.350 175.608 176.000 -0.071 0.000 0.896 24 Q CA 0.398 56.076 55.803 -0.208 0.000 0.942 24 Q CB 0.361 29.028 28.738 -0.118 0.000 1.083 24 Q HN 0.498 nan 8.270 nan 0.000 0.510 25 D N 0.009 120.384 120.400 -0.043 0.000 2.593 25 D HA 0.089 4.728 4.640 -0.002 0.000 0.251 25 D C 0.206 176.497 176.300 -0.015 0.000 1.140 25 D CA -0.223 53.767 54.000 -0.016 0.000 0.855 25 D CB 1.360 42.159 40.800 -0.002 0.000 1.267 25 D HN -0.081 nan 8.370 nan 0.000 0.532 26 E N 1.097 121.287 120.200 -0.016 0.000 2.130 26 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 26 E C 1.432 178.011 176.600 -0.035 0.000 0.998 26 E CA 1.386 57.770 56.400 -0.027 0.000 0.806 26 E CB 0.192 29.877 29.700 -0.025 0.000 0.738 26 E HN 0.526 nan 8.360 nan 0.000 0.459 27 S N 0.054 115.742 115.700 -0.021 0.000 2.607 27 S HA 0.020 4.489 4.470 -0.002 0.000 0.224 27 S C 1.346 175.941 174.600 -0.009 0.000 0.969 27 S CA 0.389 58.577 58.200 -0.018 0.000 0.927 27 S CB 0.157 63.352 63.200 -0.009 0.000 0.772 27 S HN 0.089 nan 8.310 nan 0.000 0.533 28 K N 0.248 120.648 120.400 0.001 0.000 2.413 28 K HA 0.311 4.630 4.320 -0.002 0.000 0.204 28 K C 1.383 178.012 176.600 0.048 0.000 1.041 28 K CA -0.475 55.827 56.287 0.026 0.000 1.082 28 K CB 0.255 32.775 32.500 0.033 0.000 0.871 28 K HN 0.159 nan 8.250 nan 0.000 0.535 29 R N 0.915 121.426 120.500 0.019 0.000 2.105 29 R HA -0.061 4.278 4.340 -0.002 0.000 0.239 29 R C 1.900 178.309 176.300 0.181 0.000 1.135 29 R CA 1.071 57.209 56.100 0.062 0.000 0.967 29 R CB -0.459 29.749 30.300 -0.154 0.000 0.861 29 R HN 0.226 nan 8.270 nan 0.000 0.442 30 L N 0.965 122.244 121.223 0.093 0.000 2.456 30 L HA -0.134 4.205 4.340 -0.002 0.000 0.224 30 L C 1.416 178.378 176.870 0.154 0.000 1.148 30 L CA 0.591 55.523 54.840 0.153 0.000 0.825 30 L CB -0.387 41.716 42.059 0.073 0.000 0.937 30 L HN 0.029 nan 8.230 nan 0.000 0.450 31 D N 0.338 120.820 120.400 0.137 0.000 2.221 31 D HA -0.161 4.477 4.640 -0.002 0.000 0.204 31 D C 2.310 178.717 176.300 0.180 0.000 0.982 31 D CA 1.072 55.154 54.000 0.136 0.000 0.857 31 D CB -0.023 40.848 40.800 0.119 0.000 0.934 31 D HN 0.303 nan 8.370 nan 0.000 0.475 32 L N 0.217 121.572 121.223 0.221 0.000 2.083 32 L HA -0.152 4.186 4.340 -0.002 0.000 0.209 32 L C 2.180 179.204 176.870 0.257 0.000 1.083 32 L CA 0.580 55.578 54.840 0.264 0.000 0.752 32 L CB -0.241 41.961 42.059 0.237 0.000 0.899 32 L HN 0.077 nan 8.230 nan 0.000 0.433 33 I N -0.626 120.050 120.570 0.176 0.000 2.333 33 I HA -0.143 4.026 4.170 -0.002 0.000 0.246 33 I C 2.568 178.696 176.117 0.018 0.000 1.106 33 I CA 1.057 62.384 61.300 0.044 0.000 1.411 33 I CB -1.066 36.969 38.000 0.058 0.000 1.082 33 I HN 0.276 nan 8.210 nan 0.000 0.420 34 E N 1.117 121.359 120.200 0.070 0.000 2.058 34 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 34 E C 2.364 179.011 176.600 0.079 0.000 0.997 34 E CA 1.247 57.680 56.400 0.055 0.000 0.801 34 E CB -0.242 29.499 29.700 0.068 0.000 0.746 34 E HN 0.488 nan 8.360 nan 0.000 0.450 35 I N 1.162 121.836 120.570 0.173 0.000 2.163 35 I HA -0.280 3.889 4.170 -0.002 0.000 0.243 35 I C 2.573 178.826 176.117 0.228 0.000 1.085 35 I CA 1.205 62.687 61.300 0.302 0.000 1.347 35 I CB -0.391 37.833 38.000 0.374 0.000 1.044 35 I HN 0.009 nan 8.210 nan 0.000 0.408 36 A N 1.560 124.414 122.820 0.057 0.000 1.940 36 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 36 A C 2.375 179.982 177.584 0.039 0.000 1.176 36 A CA 2.012 53.971 52.037 -0.131 0.000 0.631 36 A CB -0.645 18.143 19.000 -0.353 0.000 0.814 36 A HN 0.567 nan 8.150 nan 0.000 0.446 37 R N -1.348 119.169 120.500 0.029 0.000 2.246 37 R HA 0.169 4.508 4.340 -0.002 0.000 0.199 37 R C 1.259 177.582 176.300 0.039 0.000 0.984 37 R CA 1.337 57.516 56.100 0.131 0.000 1.015 37 R CB -0.300 30.033 30.300 0.055 0.000 0.930 37 R HN 0.283 nan 8.270 nan 0.000 0.475 38 S N -0.472 115.188 115.700 -0.066 0.000 2.524 38 S HA 0.178 4.647 4.470 -0.002 0.000 0.216 38 S C -0.689 173.625 174.600 -0.477 0.000 0.987 38 S CA 0.032 58.054 58.200 -0.297 0.000 0.909 38 S CB 0.049 62.969 63.200 -0.467 0.000 0.781 38 S HN 0.242 nan 8.310 nan 0.000 0.521 39 Y N 1.334 121.654 120.300 0.034 0.000 2.499 39 Y HA 0.487 5.035 4.550 -0.002 0.000 0.347 39 Y C -2.583 173.323 175.900 0.009 0.000 0.987 39 Y CA -2.984 55.131 58.100 0.024 0.000 1.044 39 Y CB 0.767 39.247 38.460 0.033 0.000 1.245 39 Y HN -0.095 nan 8.280 nan 0.000 0.461 40 P HA 0.141 nan 4.420 nan 0.000 0.272 40 P C -2.337 175.001 177.300 0.064 0.000 1.230 40 P CA -1.468 61.678 63.100 0.076 0.000 0.788 40 P CB 0.890 32.627 31.700 0.061 0.000 0.949 41 P HA -0.219 nan 4.420 nan 0.000 0.216 41 P C 1.413 178.726 177.300 0.021 0.000 1.154 41 P CA 1.690 64.795 63.100 0.008 0.000 0.865 41 P CB -0.315 31.377 31.700 -0.014 0.000 0.789 42 N N -0.149 118.566 118.700 0.024 0.000 2.166 42 N HA -0.206 4.533 4.740 -0.002 0.000 0.186 42 N C 1.548 177.075 175.510 0.028 0.000 1.019 42 N CA 1.646 54.711 53.050 0.025 0.000 0.856 42 N CB -1.025 37.476 38.487 0.022 0.000 0.993 42 N HN 0.313 nan 8.380 nan 0.000 0.426 43 Q N 0.203 120.024 119.800 0.036 0.000 2.137 43 Q HA 0.159 4.498 4.340 -0.002 0.000 0.198 43 Q C 2.431 178.436 176.000 0.009 0.000 0.960 43 Q CA 0.623 56.436 55.803 0.018 0.000 0.847 43 Q CB 0.016 28.770 28.738 0.027 0.000 0.915 43 Q HN 0.362 nan 8.270 nan 0.000 0.448 44 L N 0.371 121.618 121.223 0.040 0.000 2.079 44 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 44 L C 2.621 179.539 176.870 0.080 0.000 1.081 44 L CA 1.358 56.239 54.840 0.067 0.000 0.752 44 L CB -0.388 41.694 42.059 0.039 0.000 0.896 44 L HN 0.164 nan 8.230 nan 0.000 0.433 45 R N 0.689 121.222 120.500 0.056 0.000 2.075 45 R HA -0.198 4.141 4.340 -0.002 0.000 0.232 45 R C 2.111 178.445 176.300 0.056 0.000 1.126 45 R CA 1.930 58.065 56.100 0.057 0.000 0.963 45 R CB -0.282 30.041 30.300 0.039 0.000 0.858 45 R HN 0.282 nan 8.270 nan 0.000 0.435 46 N N -0.191 118.532 118.700 0.038 0.000 2.120 46 N HA -0.195 4.544 4.740 -0.002 0.000 0.188 46 N C 1.750 177.279 175.510 0.032 0.000 1.024 46 N CA 1.721 54.788 53.050 0.028 0.000 0.852 46 N CB -0.152 38.342 38.487 0.012 0.000 1.003 46 N HN 0.221 nan 8.380 nan 0.000 0.424 47 M N 0.576 120.193 119.600 0.027 0.000 2.106 47 M HA -0.215 4.264 4.480 -0.002 0.000 0.259 47 M C 1.570 177.926 176.300 0.093 0.000 1.068 47 M CA 1.777 57.100 55.300 0.037 0.000 1.100 47 M CB -0.661 31.950 32.600 0.018 0.000 1.351 47 M HN 0.347 nan 8.290 nan 0.000 0.404 48 Q N -0.613 119.246 119.800 0.099 0.000 2.119 48 Q HA -0.148 4.191 4.340 -0.002 0.000 0.201 48 Q C 2.079 178.173 176.000 0.156 0.000 0.972 48 Q CA 1.395 57.268 55.803 0.116 0.000 0.847 48 Q CB -0.139 28.655 28.738 0.093 0.000 0.903 48 Q HN 0.583 nan 8.270 nan 0.000 0.433 49 R N -0.195 120.372 120.500 0.112 0.000 2.081 49 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 49 R C 2.316 178.646 176.300 0.051 0.000 1.131 49 R CA 1.673 57.824 56.100 0.086 0.000 0.960 49 R CB -0.449 29.888 30.300 0.062 0.000 0.856 49 R HN 0.208 nan 8.270 nan 0.000 0.436 50 T N 1.161 115.742 114.554 0.045 0.000 2.746 50 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 50 T C 1.420 176.120 174.700 0.000 0.000 1.039 50 T CA 1.277 63.382 62.100 0.008 0.000 1.142 50 T CB -0.365 68.503 68.868 -0.001 0.000 0.866 50 T HN 0.177 nan 8.240 nan 0.000 0.444 51 F N 1.702 121.598 119.950 -0.089 0.000 2.087 51 F HA -0.239 4.287 4.527 -0.003 0.000 0.299 51 F C 2.725 178.427 175.800 -0.164 0.000 1.100 51 F CA 1.887 59.806 58.000 -0.135 0.000 1.226 51 F CB -0.190 38.733 39.000 -0.128 0.000 0.983 51 F HN 0.110 nan 8.300 nan 0.000 0.479 52 Q N -0.183 119.668 119.800 0.085 0.000 2.172 52 Q HA -0.129 4.209 4.340 -0.002 0.000 0.200 52 Q C 2.282 178.166 176.000 -0.195 0.000 0.964 52 Q CA 1.067 56.803 55.803 -0.113 0.000 0.855 52 Q CB -0.236 28.342 28.738 -0.267 0.000 0.918 52 Q HN 0.517 nan 8.270 nan 0.000 0.444 53 A N 0.731 123.468 122.820 -0.138 0.000 1.933 53 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 53 A C 1.923 179.413 177.584 -0.157 0.000 1.175 53 A CA 1.093 53.053 52.037 -0.128 0.000 0.628 53 A CB -0.443 18.507 19.000 -0.084 0.000 0.814 53 A HN 0.413 nan 8.150 nan 0.000 0.444 54 I N -0.463 119.985 120.570 -0.204 0.000 2.235 54 I HA -0.151 4.017 4.170 -0.002 0.000 0.241 54 I C 2.797 178.743 176.117 -0.285 0.000 1.085 54 I CA 1.805 62.964 61.300 -0.236 0.000 1.378 54 I CB -0.426 37.415 38.000 -0.266 0.000 1.076 54 I HN 0.523 nan 8.210 nan 0.000 0.415 55 T N -2.253 112.049 114.554 -0.420 0.000 3.054 55 T HA 0.185 4.534 4.350 -0.002 0.000 0.259 55 T C 1.652 176.202 174.700 -0.250 0.000 1.092 55 T CA 0.740 62.586 62.100 -0.422 0.000 1.121 55 T CB 0.444 68.858 68.868 -0.758 0.000 0.912 55 T HN 0.544 nan 8.240 nan 0.000 0.489 56 G N 1.294 109.958 108.800 -0.226 0.000 2.199 56 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.254 56 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.254 56 G C 0.318 175.125 174.900 -0.155 0.000 0.982 56 G CA 0.635 45.633 45.100 -0.170 0.000 0.632 56 G HN 1.334 nan 8.290 nan 0.000 0.529 57 T N -1.545 112.941 114.554 -0.114 0.000 2.887 57 T HA 0.706 5.055 4.350 -0.002 0.000 0.288 57 T C 0.095 174.847 174.700 0.087 0.000 1.021 57 T CA -0.892 61.214 62.100 0.010 0.000 1.000 57 T CB 1.768 70.741 68.868 0.175 0.000 1.034 57 T HN 0.358 nan 8.240 nan 0.000 0.467 58 F N 2.416 122.467 119.950 0.168 0.000 2.563 58 F HA 0.183 4.708 4.527 -0.003 0.000 0.363 58 F C 1.687 177.570 175.800 0.138 0.000 1.123 58 F CA -0.855 57.232 58.000 0.145 0.000 1.307 58 F CB 0.627 39.670 39.000 0.071 0.000 1.115 58 F HN 0.522 nan 8.300 nan 0.000 0.592 59 L N 2.469 123.775 121.223 0.139 0.000 2.043 59 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 59 L C 2.120 178.952 176.870 -0.064 0.000 1.075 59 L CA 1.959 56.578 54.840 -0.369 0.000 0.752 59 L CB -0.905 40.744 42.059 -0.683 0.000 0.891 59 L HN 0.785 nan 8.230 nan 0.000 0.432 60 D N -0.601 119.817 120.400 0.030 0.000 2.104 60 D HA -0.249 4.389 4.640 -0.002 0.000 0.194 60 D C 1.894 178.232 176.300 0.064 0.000 0.994 60 D CA 1.596 55.608 54.000 0.019 0.000 0.830 60 D CB 0.215 41.008 40.800 -0.011 0.000 0.959 60 D HN 0.476 nan 8.370 nan 0.000 0.452 61 A N 0.013 122.920 122.820 0.145 0.000 1.930 61 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 61 A C 2.167 179.846 177.584 0.159 0.000 1.175 61 A CA 1.038 53.162 52.037 0.144 0.000 0.627 61 A CB -1.115 18.004 19.000 0.199 0.000 0.815 61 A HN 0.394 nan 8.150 nan 0.000 0.443 62 F N 0.684 120.682 119.950 0.080 0.000 2.102 62 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 62 F C 1.948 177.802 175.800 0.090 0.000 1.105 62 F CA 1.768 59.842 58.000 0.125 0.000 1.239 62 F CB -0.318 38.825 39.000 0.239 0.000 0.991 62 F HN 0.142 nan 8.300 nan 0.000 0.474 63 L N 0.072 121.352 121.223 0.095 0.000 2.042 63 L HA -0.273 4.065 4.340 -0.002 0.000 0.210 63 L C 2.430 179.273 176.870 -0.045 0.000 1.076 63 L CA 1.699 56.531 54.840 -0.013 0.000 0.749 63 L CB -0.780 41.249 42.059 -0.049 0.000 0.893 63 L HN 0.078 nan 8.230 nan 0.000 0.432 64 K N 0.522 120.899 120.400 -0.039 0.000 2.097 64 K HA -0.223 4.096 4.320 -0.002 0.000 0.206 64 K C 2.125 178.664 176.600 -0.101 0.000 1.049 64 K CA 1.711 57.968 56.287 -0.049 0.000 0.933 64 K CB -0.116 32.367 32.500 -0.028 0.000 0.717 64 K HN 0.364 nan 8.250 nan 0.000 0.442 65 K N -0.143 120.144 120.400 -0.188 0.000 2.217 65 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 65 K C 1.368 177.710 176.600 -0.431 0.000 1.051 65 K CA 1.351 57.441 56.287 -0.329 0.000 0.952 65 K CB 0.041 32.284 32.500 -0.430 0.000 0.736 65 K HN 0.220 nan 8.250 nan 0.000 0.453 66 H N -0.108 118.836 119.070 -0.211 0.000 2.729 66 H HA 0.299 4.853 4.556 -0.003 0.000 0.263 66 H C 0.587 175.873 175.328 -0.071 0.000 0.961 66 H CA 0.087 56.025 56.048 -0.182 0.000 1.217 66 H CB 0.504 30.084 29.762 -0.305 0.000 1.447 66 H HN 0.079 nan 8.280 nan 0.000 0.496 67 L N 0.762 122.025 121.223 0.065 0.000 2.331 67 L HA 0.416 4.755 4.340 -0.002 0.000 0.268 67 L C 0.350 177.259 176.870 0.065 0.000 1.015 67 L CA -0.753 54.155 54.840 0.113 0.000 0.807 67 L CB 1.806 43.960 42.059 0.159 0.000 1.293 67 L HN 0.034 nan 8.230 nan 0.000 0.451 68 S N -1.129 114.627 115.700 0.093 0.000 2.618 68 S HA 0.656 5.125 4.470 -0.002 0.000 0.277 68 S C -0.654 173.973 174.600 0.045 0.000 1.138 68 S CA -0.886 57.340 58.200 0.043 0.000 0.844 68 S CB 2.591 65.803 63.200 0.019 0.000 1.127 68 S HN 0.742 nan 8.310 nan 0.000 0.474 69 K N -0.005 120.391 120.400 -0.007 0.000 1.987 69 K HA -0.233 4.086 4.320 -0.002 0.000 0.206 69 K C 0.179 176.721 176.600 -0.097 0.000 1.587 69 K CA 1.432 57.687 56.287 -0.053 0.000 0.589 69 K CB -1.517 30.948 32.500 -0.059 0.000 0.682 69 K HN 0.715 nan 8.250 nan 0.000 0.876 70 D N -0.152 120.109 120.400 -0.232 0.000 2.149 70 D HA -0.120 4.518 4.640 -0.002 0.000 0.198 70 D C 1.651 177.815 176.300 -0.226 0.000 0.990 70 D CA 1.550 55.255 54.000 -0.491 0.000 0.839 70 D CB -0.253 39.750 40.800 -1.329 0.000 0.948 70 D HN 0.318 nan 8.370 nan 0.000 0.460 71 F N 1.778 121.650 119.950 -0.130 0.000 2.134 71 F HA -0.133 4.393 4.527 -0.002 0.000 0.299 71 F C 2.334 178.171 175.800 0.061 0.000 1.097 71 F CA 1.488 59.556 58.000 0.113 0.000 1.264 71 F CB -0.136 38.936 39.000 0.121 0.000 1.001 71 F HN -0.102 nan 8.300 nan 0.000 0.479 72 E N -0.249 119.986 120.200 0.058 0.000 2.049 72 E HA -0.235 4.114 4.350 -0.002 0.000 0.198 72 E C 2.249 178.803 176.600 -0.077 0.000 1.007 72 E CA 1.932 58.310 56.400 -0.037 0.000 0.809 72 E CB -0.275 29.427 29.700 0.005 0.000 0.749 72 E HN 0.414 nan 8.360 nan 0.000 0.450 73 S N 0.760 116.426 115.700 -0.057 0.000 2.359 73 S HA -0.194 4.275 4.470 -0.002 0.000 0.224 73 S C 1.883 176.461 174.600 -0.035 0.000 1.035 73 S CA 1.216 59.389 58.200 -0.044 0.000 1.018 73 S CB -0.426 62.746 63.200 -0.047 0.000 0.876 73 S HN 0.299 nan 8.310 nan 0.000 0.448 74 L N 2.055 123.263 121.223 -0.025 0.000 1.994 74 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 74 L C 2.238 179.042 176.870 -0.110 0.000 1.071 74 L CA 1.680 56.508 54.840 -0.020 0.000 0.745 74 L CB -0.811 41.295 42.059 0.078 0.000 0.892 74 L HN 0.141 nan 8.230 nan 0.000 0.431 75 V N -0.186 119.587 119.914 -0.234 0.000 2.332 75 V HA -0.314 3.804 4.120 -0.002 0.000 0.248 75 V C 2.619 178.728 176.094 0.025 0.000 1.055 75 V CA 2.028 64.229 62.300 -0.165 0.000 1.038 75 V CB -0.633 30.976 31.823 -0.357 0.000 0.651 75 V HN 0.467 nan 8.190 nan 0.000 0.450 76 L N -1.196 120.014 121.223 -0.022 0.000 2.079 76 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 76 L C 2.533 179.423 176.870 0.034 0.000 1.081 76 L CA 1.751 56.599 54.840 0.014 0.000 0.752 76 L CB -0.449 41.601 42.059 -0.015 0.000 0.896 76 L HN 0.323 nan 8.230 nan 0.000 0.433 77 M N -0.856 118.748 119.600 0.007 0.000 2.229 77 M HA -0.184 4.295 4.480 -0.002 0.000 0.264 77 M C 2.175 178.474 176.300 -0.002 0.000 1.063 77 M CA 1.578 56.880 55.300 0.003 0.000 1.114 77 M CB -0.204 32.393 32.600 -0.005 0.000 1.387 77 M HN 0.260 nan 8.290 nan 0.000 0.420 78 L N -1.788 119.421 121.223 -0.023 0.000 2.240 78 L HA -0.128 4.211 4.340 -0.002 0.000 0.211 78 L C 0.766 177.507 176.870 -0.214 0.000 1.106 78 L CA 0.806 55.574 54.840 -0.120 0.000 0.793 78 L CB -0.312 41.596 42.059 -0.251 0.000 0.927 78 L HN 0.230 nan 8.230 nan 0.000 0.446 79 Y N 0.565 120.847 120.300 -0.030 0.000 2.882 79 Y HA 0.268 4.817 4.550 -0.002 0.000 0.361 79 Y C 0.198 176.082 175.900 -0.027 0.000 1.058 79 Y CA -0.202 57.881 58.100 -0.028 0.000 1.575 79 Y CB -0.137 38.288 38.460 -0.057 0.000 1.383 79 Y HN -0.034 nan 8.280 nan 0.000 0.515 80 K N 0.446 120.879 120.400 0.054 0.000 2.375 80 K HA 0.452 4.771 4.320 -0.002 0.000 0.249 80 K C -2.829 173.774 176.600 0.005 0.000 0.942 80 K CA -2.157 54.147 56.287 0.027 0.000 0.806 80 K CB 1.737 34.245 32.500 0.012 0.000 1.227 80 K HN -0.103 nan 8.250 nan 0.000 0.430 81 P HA 0.044 nan 4.420 nan 0.000 0.265 81 P C 0.112 177.405 177.300 -0.012 0.000 1.193 81 P CA -0.024 63.074 63.100 -0.004 0.000 0.765 81 P CB 0.676 32.375 31.700 -0.002 0.000 0.823 82 R N 3.217 123.704 120.500 -0.022 0.000 2.105 82 R HA -0.198 4.140 4.340 -0.002 0.000 0.239 82 R C 1.794 178.081 176.300 -0.021 0.000 1.135 82 R CA 1.902 57.982 56.100 -0.034 0.000 0.967 82 R CB -0.634 29.632 30.300 -0.057 0.000 0.861 82 R HN 0.568 nan 8.270 nan 0.000 0.442 83 A N 0.461 123.276 122.820 -0.009 0.000 1.930 83 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 83 A C 2.056 179.652 177.584 0.020 0.000 1.175 83 A CA 1.384 53.425 52.037 0.006 0.000 0.627 83 A CB -0.524 18.484 19.000 0.013 0.000 0.815 83 A HN 0.551 nan 8.150 nan 0.000 0.443 84 Q N -0.777 119.027 119.800 0.006 0.000 2.084 84 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 84 Q C 2.001 178.016 176.000 0.024 0.000 0.978 84 Q CA 1.658 57.462 55.803 0.003 0.000 0.844 84 Q CB -0.259 28.465 28.738 -0.022 0.000 0.898 84 Q HN 0.531 nan 8.270 nan 0.000 0.426 85 L N 0.871 122.102 121.223 0.013 0.000 1.990 85 L HA -0.225 4.113 4.340 -0.002 0.000 0.213 85 L C 2.111 179.000 176.870 0.033 0.000 1.072 85 L CA 1.766 56.615 54.840 0.015 0.000 0.755 85 L CB -0.631 41.424 42.059 -0.006 0.000 0.889 85 L HN 0.330 nan 8.230 nan 0.000 0.432 86 L N -1.498 119.740 121.223 0.025 0.000 2.042 86 L HA -0.316 4.022 4.340 -0.002 0.000 0.210 86 L C 2.631 179.569 176.870 0.114 0.000 1.076 86 L CA 1.638 56.501 54.840 0.038 0.000 0.749 86 L CB -1.107 40.960 42.059 0.014 0.000 0.893 86 L HN 0.414 nan 8.230 nan 0.000 0.432 87 C N -0.102 119.301 119.300 0.172 0.000 2.429 87 C HA -0.127 4.332 4.460 -0.002 0.000 0.277 87 C C 2.683 177.881 174.990 0.346 0.000 1.262 87 C CA 0.593 59.823 59.018 0.352 0.000 1.733 87 C CB -0.745 27.176 27.740 0.301 0.000 2.010 87 C HN 0.512 nan 8.230 nan 0.000 0.483 88 E N 0.634 120.961 120.200 0.213 0.000 2.110 88 E HA -0.173 4.176 4.350 -0.002 0.000 0.193 88 E C 2.064 178.725 176.600 0.103 0.000 0.988 88 E CA 1.016 57.519 56.400 0.171 0.000 0.804 88 E CB -0.204 29.556 29.700 0.100 0.000 0.745 88 E HN 0.626 nan 8.360 nan 0.000 0.458 89 L N 0.596 121.869 121.223 0.083 0.000 2.046 89 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 89 L C 2.416 179.315 176.870 0.048 0.000 1.077 89 L CA 0.983 55.850 54.840 0.045 0.000 0.747 89 L CB -0.317 41.757 42.059 0.025 0.000 0.896 89 L HN 0.171 nan 8.230 nan 0.000 0.432 90 I N -0.685 119.941 120.570 0.093 0.000 2.202 90 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 90 I C 2.792 178.962 176.117 0.088 0.000 1.091 90 I CA 0.861 62.206 61.300 0.076 0.000 1.368 90 I CB -0.249 37.786 38.000 0.058 0.000 1.058 90 I HN 0.201 nan 8.210 nan 0.000 0.410 91 R N 1.681 122.276 120.500 0.158 0.000 2.094 91 R HA -0.162 4.176 4.340 -0.002 0.000 0.239 91 R C 2.207 178.456 176.300 -0.085 0.000 1.137 91 R CA 2.093 58.141 56.100 -0.086 0.000 0.943 91 R CB -1.299 28.693 30.300 -0.513 0.000 0.850 91 R HN 0.364 nan 8.270 nan 0.000 0.433 92 G N -0.827 107.948 108.800 -0.042 0.000 2.450 92 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.220 92 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.220 92 G C 1.413 176.297 174.900 -0.028 0.000 1.130 92 G CA 0.765 45.846 45.100 -0.033 0.000 0.760 92 G HN 0.520 nan 8.290 nan 0.000 0.557 93 A N -0.050 122.760 122.820 -0.017 0.000 2.169 93 A HA 0.280 4.598 4.320 -0.002 0.000 0.212 93 A C 2.302 179.880 177.584 -0.011 0.000 1.153 93 A CA 2.120 54.146 52.037 -0.018 0.000 0.756 93 A CB -0.160 18.830 19.000 -0.016 0.000 0.813 93 A HN 0.488 nan 8.150 nan 0.000 0.471 94 T N -3.914 110.632 114.554 -0.013 0.000 3.115 94 T HA 0.209 4.558 4.350 -0.002 0.000 0.256 94 T C 0.689 175.382 174.700 -0.011 0.000 0.970 94 T CA 0.193 62.291 62.100 -0.003 0.000 1.010 94 T CB -0.347 68.522 68.868 0.001 0.000 1.151 94 T HN 0.111 nan 8.240 nan 0.000 0.479 95 K N 2.795 123.175 120.400 -0.034 0.000 2.491 95 K HA 0.439 4.758 4.320 -0.002 0.000 0.279 95 K C 0.982 177.567 176.600 -0.025 0.000 1.026 95 K CA 1.440 57.703 56.287 -0.040 0.000 1.070 95 K CB -0.650 31.799 32.500 -0.084 0.000 0.887 95 K HN 0.812 nan 8.250 nan 0.000 0.481 96 G N 2.641 111.433 108.800 -0.013 0.000 2.681 96 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.220 96 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.220 96 G C -0.438 174.461 174.900 -0.002 0.000 1.353 96 G CA -0.493 44.602 45.100 -0.008 0.000 0.872 96 G HN 1.071 nan 8.290 nan 0.000 0.557 97 A N 0.216 123.035 122.820 -0.002 0.000 2.573 97 A HA 0.630 4.948 4.320 -0.002 0.000 0.250 97 A C 2.125 179.710 177.584 0.002 0.000 1.049 97 A CA 2.382 54.420 52.037 0.002 0.000 0.767 97 A CB -0.796 18.203 19.000 -0.001 0.000 0.965 97 A HN 2.927 nan 8.150 nan 0.000 0.514 98 G N 1.940 110.746 108.800 0.011 0.000 2.698 98 G HA2 0.145 4.103 3.960 -0.002 0.000 0.233 98 G HA3 0.145 4.103 3.960 -0.002 0.000 0.233 98 G C -0.156 174.754 174.900 0.017 0.000 1.352 98 G CA -0.036 45.072 45.100 0.015 0.000 0.879 98 G HN 1.886 nan 8.290 nan 0.000 0.567 99 T N 0.168 114.730 114.554 0.014 0.000 2.993 99 T HA 0.470 4.819 4.350 -0.002 0.000 0.312 99 T C -1.285 173.400 174.700 -0.025 0.000 1.115 99 T CA -0.288 61.821 62.100 0.016 0.000 1.027 99 T CB 1.996 70.906 68.868 0.070 0.000 1.116 99 T HN 0.736 nan 8.240 nan 0.000 0.464 100 D N 2.081 122.458 120.400 -0.038 0.000 2.494 100 D HA 0.182 4.820 4.640 -0.002 0.000 0.217 100 D C 0.984 177.219 176.300 -0.108 0.000 1.153 100 D CA -0.181 53.773 54.000 -0.077 0.000 0.954 100 D CB 0.661 41.422 40.800 -0.065 0.000 1.034 100 D HN 0.545 nan 8.370 nan 0.000 0.518 101 E N 1.813 121.902 120.200 -0.186 0.000 2.106 101 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 101 E C 1.605 177.996 176.600 -0.349 0.000 0.984 101 E CA 0.905 57.102 56.400 -0.339 0.000 0.806 101 E CB 0.385 29.675 29.700 -0.683 0.000 0.750 101 E HN 0.406 nan 8.360 nan 0.000 0.458 102 K N 0.370 120.579 120.400 -0.318 0.000 2.032 102 K HA -0.180 4.138 4.320 -0.002 0.000 0.209 102 K C 2.404 178.910 176.600 -0.158 0.000 1.048 102 K CA 1.306 57.425 56.287 -0.280 0.000 0.927 102 K CB -0.474 31.842 32.500 -0.306 0.000 0.712 102 K HN 0.204 nan 8.250 nan 0.000 0.441 103 C N 1.442 120.668 119.300 -0.122 0.000 2.413 103 C HA -0.101 4.358 4.460 -0.002 0.000 0.276 103 C C 2.512 177.479 174.990 -0.038 0.000 1.236 103 C CA 0.702 59.681 59.018 -0.065 0.000 1.735 103 C CB -0.992 26.716 27.740 -0.053 0.000 2.031 103 C HN 0.389 nan 8.230 nan 0.000 0.474 104 L N 0.284 121.485 121.223 -0.038 0.000 2.012 104 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 104 L C 2.678 179.554 176.870 0.011 0.000 1.073 104 L CA 1.525 56.364 54.840 -0.001 0.000 0.748 104 L CB -0.847 41.239 42.059 0.044 0.000 0.891 104 L HN 0.248 nan 8.230 nan 0.000 0.431 105 V N -0.125 119.793 119.914 0.007 0.000 2.295 105 V HA -0.303 3.815 4.120 -0.002 0.000 0.246 105 V C 2.157 178.277 176.094 0.044 0.000 1.049 105 V CA 1.988 64.314 62.300 0.043 0.000 1.024 105 V CB -0.533 31.329 31.823 0.066 0.000 0.648 105 V HN 0.429 nan 8.190 nan 0.000 0.447 106 D N -0.112 120.328 120.400 0.067 0.000 2.123 106 D HA -0.137 4.502 4.640 -0.002 0.000 0.196 106 D C 2.120 178.434 176.300 0.023 0.000 0.992 106 D CA 1.385 55.433 54.000 0.079 0.000 0.833 106 D CB -0.353 40.489 40.800 0.069 0.000 0.954 106 D HN 0.324 nan 8.370 nan 0.000 0.455 107 V N 0.663 120.574 119.914 -0.005 0.000 2.255 107 V HA -0.160 3.959 4.120 -0.002 0.000 0.243 107 V C 2.643 178.692 176.094 -0.075 0.000 1.038 107 V CA 1.056 63.336 62.300 -0.034 0.000 1.008 107 V CB -0.482 31.326 31.823 -0.026 0.000 0.645 107 V HN 0.162 nan 8.190 nan 0.000 0.449 108 L N -0.519 120.664 121.223 -0.066 0.000 2.083 108 L HA -0.125 4.214 4.340 -0.002 0.000 0.209 108 L C 2.161 178.943 176.870 -0.147 0.000 1.083 108 L CA 1.375 56.164 54.840 -0.086 0.000 0.752 108 L CB -0.360 41.669 42.059 -0.050 0.000 0.899 108 L HN 0.307 nan 8.230 nan 0.000 0.433 109 L N -0.777 120.344 121.223 -0.170 0.000 2.599 109 L HA 0.002 4.341 4.340 -0.002 0.000 0.230 109 L C 1.443 177.980 176.870 -0.556 0.000 1.141 109 L CA 0.700 55.391 54.840 -0.247 0.000 0.877 109 L CB -0.455 41.498 42.059 -0.176 0.000 1.009 109 L HN 0.362 nan 8.230 nan 0.000 0.447 110 T N -2.392 111.770 114.554 -0.654 0.000 3.296 110 T HA 0.358 4.707 4.350 -0.002 0.000 0.285 110 T C 0.147 174.246 174.700 -1.002 0.000 1.014 110 T CA -0.470 60.829 62.100 -1.336 0.000 0.920 110 T CB -0.431 68.151 68.868 -0.477 0.000 1.143 110 T HN 0.165 nan 8.240 nan 0.000 0.522 111 I N -2.052 118.159 120.570 -0.599 0.000 2.603 111 I HA 0.732 4.901 4.170 -0.002 0.000 0.300 111 I C -0.419 175.685 176.117 -0.023 0.000 1.017 111 I CA -1.298 59.894 61.300 -0.181 0.000 1.098 111 I CB 1.738 39.664 38.000 -0.123 0.000 1.279 111 I HN -0.195 nan 8.210 nan 0.000 0.437 112 E N 3.080 123.325 120.200 0.074 0.000 2.392 112 E HA 0.114 4.463 4.350 -0.002 0.000 0.259 112 E C 1.029 177.610 176.600 -0.032 0.000 1.108 112 E CA -0.027 56.429 56.400 0.094 0.000 0.916 112 E CB 0.972 30.701 29.700 0.049 0.000 0.989 112 E HN 0.752 nan 8.360 nan 0.000 0.432 113 T N 0.898 115.492 114.554 0.067 0.000 2.699 113 T HA -0.243 4.105 4.350 -0.002 0.000 0.268 113 T C 1.621 176.349 174.700 0.046 0.000 1.036 113 T CA 2.009 64.145 62.100 0.060 0.000 1.147 113 T CB -0.464 68.460 68.868 0.093 0.000 0.862 113 T HN 0.597 nan 8.240 nan 0.000 0.446 114 H N 1.828 120.926 119.070 0.047 0.000 2.387 114 H HA 0.003 4.558 4.556 -0.002 0.000 0.299 114 H C 1.720 177.071 175.328 0.038 0.000 1.090 114 H CA 1.606 57.676 56.048 0.037 0.000 1.332 114 H CB -0.486 29.295 29.762 0.032 0.000 1.386 114 H HN 0.486 nan 8.280 nan 0.000 0.516 115 E N 0.745 120.650 120.200 -0.491 0.000 2.150 115 E HA -0.055 4.293 4.350 -0.002 0.000 0.193 115 E C 2.565 179.105 176.600 -0.101 0.000 0.985 115 E CA 0.977 57.209 56.400 -0.280 0.000 0.814 115 E CB 0.226 29.737 29.700 -0.314 0.000 0.752 115 E HN 0.269 nan 8.360 nan 0.000 0.466 116 V N 1.241 121.110 119.914 -0.075 0.000 2.358 116 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 116 V C 2.222 178.318 176.094 0.002 0.000 1.047 116 V CA 1.663 63.945 62.300 -0.030 0.000 1.035 116 V CB -0.433 31.376 31.823 -0.023 0.000 0.658 116 V HN 0.192 nan 8.190 nan 0.000 0.452 117 R N -0.117 120.394 120.500 0.018 0.000 2.081 117 R HA -0.203 4.135 4.340 -0.002 0.000 0.235 117 R C 2.395 178.724 176.300 0.048 0.000 1.131 117 R CA 1.752 57.875 56.100 0.039 0.000 0.960 117 R CB -0.345 29.989 30.300 0.056 0.000 0.856 117 R HN 0.644 nan 8.270 nan 0.000 0.436 118 E N 1.366 121.595 120.200 0.048 0.000 2.058 118 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 118 E C 2.001 178.638 176.600 0.062 0.000 0.997 118 E CA 1.649 58.081 56.400 0.055 0.000 0.801 118 E CB -0.086 29.645 29.700 0.051 0.000 0.746 118 E HN 0.488 nan 8.360 nan 0.000 0.450 119 I N -2.268 118.336 120.570 0.055 0.000 2.617 119 I HA -0.057 4.112 4.170 -0.002 0.000 0.256 119 I C 2.300 178.501 176.117 0.141 0.000 1.167 119 I CA 0.379 61.736 61.300 0.095 0.000 1.469 119 I CB -0.229 37.821 38.000 0.082 0.000 1.098 119 I HN -0.076 nan 8.210 nan 0.000 0.436 120 R N 1.231 121.787 120.500 0.093 0.000 2.083 120 R HA -0.192 4.147 4.340 -0.002 0.000 0.237 120 R C 2.371 178.767 176.300 0.161 0.000 1.137 120 R CA 2.290 58.451 56.100 0.102 0.000 0.951 120 R CB -0.478 29.850 30.300 0.046 0.000 0.851 120 R HN 0.555 nan 8.270 nan 0.000 0.434 121 Q N 0.243 120.119 119.800 0.126 0.000 2.020 121 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 121 Q C 2.152 178.252 176.000 0.167 0.000 0.982 121 Q CA 1.243 57.129 55.803 0.139 0.000 0.838 121 Q CB -0.212 28.581 28.738 0.092 0.000 0.899 121 Q HN 0.145 nan 8.270 nan 0.000 0.423 122 L N -0.264 121.035 121.223 0.126 0.000 2.042 122 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 122 L C 2.084 179.005 176.870 0.084 0.000 1.076 122 L CA 1.805 56.692 54.840 0.077 0.000 0.749 122 L CB -0.759 41.331 42.059 0.051 0.000 0.893 122 L HN 0.245 nan 8.230 nan 0.000 0.432 123 Y N -1.339 119.013 120.300 0.088 0.000 2.165 123 Y HA -0.369 4.180 4.550 -0.002 0.000 0.286 123 Y C 2.552 178.555 175.900 0.172 0.000 1.155 123 Y CA 2.330 60.524 58.100 0.156 0.000 1.164 123 Y CB -0.510 38.068 38.460 0.196 0.000 0.978 123 Y HN 0.405 nan 8.280 nan 0.000 0.513 124 Y N 0.113 120.526 120.300 0.188 0.000 2.200 124 Y HA -0.270 4.279 4.550 -0.002 0.000 0.290 124 Y C 2.375 178.268 175.900 -0.012 0.000 1.137 124 Y CA 1.567 59.736 58.100 0.115 0.000 1.163 124 Y CB -0.195 38.331 38.460 0.110 0.000 0.988 124 Y HN 0.100 nan 8.280 nan 0.000 0.518 125 Q N 0.545 120.277 119.800 -0.113 0.000 2.084 125 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 125 Q C 2.361 178.152 176.000 -0.348 0.000 0.978 125 Q CA 1.777 57.434 55.803 -0.244 0.000 0.844 125 Q CB -0.547 28.121 28.738 -0.117 0.000 0.898 125 Q HN 0.579 nan 8.270 nan 0.000 0.426 126 L N -1.449 119.496 121.223 -0.462 0.000 2.109 126 L HA -0.144 4.195 4.340 -0.002 0.000 0.207 126 L C 1.224 177.601 176.870 -0.821 0.000 1.086 126 L CA 1.117 55.483 54.840 -0.789 0.000 0.760 126 L CB -0.124 41.184 42.059 -1.251 0.000 0.910 126 L HN 0.202 nan 8.230 nan 0.000 0.437 127 Y N -2.709 117.397 120.300 -0.324 0.000 2.563 127 Y HA 0.202 4.750 4.550 -0.002 0.000 0.250 127 Y C 0.994 176.789 175.900 -0.175 0.000 1.126 127 Y CA -0.821 57.114 58.100 -0.275 0.000 1.231 127 Y CB -0.232 37.978 38.460 -0.416 0.000 1.288 127 Y HN 0.130 nan 8.280 nan 0.000 0.537 128 N N 1.291 119.896 118.700 -0.157 0.000 2.708 128 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 128 N C -1.273 174.334 175.510 0.163 0.000 1.123 128 N CA 0.690 53.616 53.050 -0.207 0.000 0.739 128 N CB -0.365 38.037 38.487 -0.141 0.000 1.113 128 N HN 0.245 nan 8.380 nan 0.000 0.561 129 D N -0.138 120.458 120.400 0.326 0.000 2.340 129 D HA 0.240 4.879 4.640 -0.002 0.000 0.240 129 D C -0.337 176.271 176.300 0.513 0.000 1.001 129 D CA -0.160 54.082 54.000 0.403 0.000 0.888 129 D CB 1.838 42.883 40.800 0.409 0.000 1.310 129 D HN 0.142 nan 8.370 nan 0.000 0.474 130 S N 1.106 116.989 115.700 0.306 0.000 2.489 130 S HA 0.165 4.633 4.470 -0.002 0.000 0.277 130 S C 1.301 175.944 174.600 0.071 0.000 1.230 130 S CA -0.650 57.657 58.200 0.178 0.000 1.053 130 S CB 0.477 63.714 63.200 0.061 0.000 0.955 130 S HN 0.508 nan 8.310 nan 0.000 0.488 131 L N 5.634 126.837 121.223 -0.035 0.000 1.989 131 L HA 0.056 4.395 4.340 -0.002 0.000 0.211 131 L C 2.372 179.117 176.870 -0.207 0.000 1.071 131 L CA 2.226 56.847 54.840 -0.365 0.000 0.749 131 L CB -1.097 40.777 42.059 -0.309 0.000 0.890 131 L HN 0.902 nan 8.230 nan 0.000 0.431 132 G N -0.809 107.931 108.800 -0.099 0.000 2.476 132 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.218 132 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.218 132 G C 1.126 175.997 174.900 -0.048 0.000 1.164 132 G CA 1.061 46.123 45.100 -0.064 0.000 0.768 132 G HN 0.412 nan 8.290 nan 0.000 0.560 133 D N 0.050 120.433 120.400 -0.027 0.000 2.097 133 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 133 D C 2.778 179.073 176.300 -0.009 0.000 0.984 133 D CA 0.630 54.626 54.000 -0.006 0.000 0.826 133 D CB -0.587 40.226 40.800 0.021 0.000 0.973 133 D HN 0.175 nan 8.370 nan 0.000 0.460 134 V N 0.713 120.615 119.914 -0.020 0.000 2.332 134 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 134 V C 2.596 178.669 176.094 -0.034 0.000 1.055 134 V CA 1.140 63.427 62.300 -0.022 0.000 1.038 134 V CB -0.333 31.468 31.823 -0.036 0.000 0.651 134 V HN 0.061 nan 8.190 nan 0.000 0.450 135 V N -0.380 119.496 119.914 -0.063 0.000 2.307 135 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 135 V C 2.516 178.606 176.094 -0.007 0.000 1.045 135 V CA 2.286 64.567 62.300 -0.031 0.000 1.024 135 V CB -0.747 31.049 31.823 -0.046 0.000 0.651 135 V HN 0.466 nan 8.190 nan 0.000 0.449 136 R N 0.363 120.849 120.500 -0.022 0.000 2.081 136 R HA -0.224 4.115 4.340 -0.002 0.000 0.235 136 R C 2.439 178.731 176.300 -0.013 0.000 1.131 136 R CA 2.094 58.179 56.100 -0.026 0.000 0.960 136 R CB -0.265 30.017 30.300 -0.030 0.000 0.856 136 R HN 0.482 nan 8.270 nan 0.000 0.436 137 K N 0.150 120.548 120.400 -0.003 0.000 2.044 137 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 137 K C 1.370 177.983 176.600 0.021 0.000 1.049 137 K CA 2.329 58.621 56.287 0.008 0.000 0.927 137 K CB -0.126 32.382 32.500 0.014 0.000 0.713 137 K HN 0.128 nan 8.250 nan 0.000 0.443 138 D N -0.894 119.525 120.400 0.031 0.000 2.162 138 D HA -0.046 4.593 4.640 -0.002 0.000 0.203 138 D C 1.406 177.764 176.300 0.097 0.000 0.967 138 D CA 0.919 54.954 54.000 0.059 0.000 0.840 138 D CB 0.231 41.066 40.800 0.058 0.000 0.972 138 D HN 0.280 nan 8.370 nan 0.000 0.482 139 C N -0.747 118.604 119.300 0.086 0.000 2.791 139 C HA 0.598 5.056 4.460 -0.002 0.000 0.288 139 C C 1.306 176.278 174.990 -0.029 0.000 1.271 139 C CA 0.162 59.243 59.018 0.105 0.000 1.726 139 C CB -0.673 27.114 27.740 0.078 0.000 2.145 139 C HN 0.525 nan 8.230 nan 0.000 0.572 140 G N 1.139 109.909 108.800 -0.050 0.000 2.750 140 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.228 140 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.228 140 G C -0.474 174.325 174.900 -0.168 0.000 1.367 140 G CA 0.406 45.446 45.100 -0.101 0.000 0.871 140 G HN 0.379 nan 8.290 nan 0.000 0.560 141 D N -1.136 119.155 120.400 -0.181 0.000 2.760 141 D HA 0.251 4.890 4.640 -0.002 0.000 0.314 141 D C 1.245 177.420 176.300 -0.208 0.000 1.464 141 D CA 0.444 54.337 54.000 -0.178 0.000 0.797 141 D CB -0.009 40.728 40.800 -0.105 0.000 1.149 141 D HN 0.496 nan 8.370 nan 0.000 0.455 142 K N -0.567 119.636 120.400 -0.328 0.000 2.161 142 K HA 0.048 4.367 4.320 -0.002 0.000 0.205 142 K C -0.041 176.314 176.600 -0.408 0.000 1.035 142 K CA 0.074 56.120 56.287 -0.401 0.000 0.970 142 K CB 0.091 32.242 32.500 -0.581 0.000 0.866 142 K HN 0.086 nan 8.250 nan 0.000 0.461 143 Y N 1.408 121.549 120.300 -0.264 0.000 2.480 143 Y HA -0.064 4.484 4.550 -0.002 0.000 0.338 143 Y C 1.948 177.665 175.900 -0.305 0.000 1.220 143 Y CA -0.628 57.294 58.100 -0.296 0.000 1.430 143 Y CB 0.430 38.595 38.460 -0.491 0.000 1.311 143 Y HN 0.071 nan 8.280 nan 0.000 0.575 144 M N 2.121 121.776 119.600 0.091 0.000 2.175 144 M HA -0.208 4.271 4.480 -0.002 0.000 0.264 144 M C 2.081 178.490 176.300 0.182 0.000 1.063 144 M CA 1.298 56.696 55.300 0.163 0.000 1.119 144 M CB -0.947 31.801 32.600 0.246 0.000 1.377 144 M HN 0.952 nan 8.290 nan 0.000 0.415 145 W N 0.840 122.249 121.300 0.181 0.000 2.342 145 W HA -0.074 4.585 4.660 -0.002 0.000 0.297 145 W C 1.824 178.360 176.519 0.029 0.000 1.213 145 W CA 1.187 58.558 57.345 0.044 0.000 1.251 145 W CB -1.356 28.119 29.460 0.025 0.000 1.136 145 W HN 0.186 nan 8.180 nan 0.000 0.526 146 A N 1.942 124.268 122.820 -0.824 0.000 1.873 146 A HA -0.165 4.153 4.320 -0.002 0.000 0.215 146 A C 2.177 179.592 177.584 -0.282 0.000 1.186 146 A CA 1.991 53.559 52.037 -0.783 0.000 0.616 146 A CB -0.834 17.513 19.000 -1.088 0.000 0.823 146 A HN 0.282 nan 8.150 nan 0.000 0.442 147 K N -0.791 119.491 120.400 -0.196 0.000 2.074 147 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 147 K C 1.918 178.509 176.600 -0.015 0.000 1.048 147 K CA 1.533 57.784 56.287 -0.060 0.000 0.926 147 K CB -0.447 32.066 32.500 0.021 0.000 0.713 147 K HN 0.400 nan 8.250 nan 0.000 0.444 148 L N 1.867 123.075 121.223 -0.025 0.000 2.005 148 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 148 L C 2.120 178.948 176.870 -0.069 0.000 1.072 148 L CA 1.400 56.183 54.840 -0.095 0.000 0.744 148 L CB -0.410 41.402 42.059 -0.412 0.000 0.895 148 L HN 0.246 nan 8.230 nan 0.000 0.433 149 I N -3.015 117.536 120.570 -0.032 0.000 2.394 149 I HA -0.147 4.021 4.170 -0.002 0.000 0.251 149 I C 1.979 178.089 176.117 -0.012 0.000 1.136 149 I CA 1.304 62.603 61.300 -0.002 0.000 1.425 149 I CB -0.747 37.303 38.000 0.083 0.000 1.079 149 I HN 0.236 nan 8.210 nan 0.000 0.425 150 N N 2.308 120.994 118.700 -0.024 0.000 2.084 150 N HA -0.121 4.618 4.740 -0.002 0.000 0.190 150 N C 2.081 177.584 175.510 -0.012 0.000 1.030 150 N CA 2.015 55.049 53.050 -0.026 0.000 0.849 150 N CB -0.455 38.008 38.487 -0.042 0.000 1.012 150 N HN 0.571 nan 8.380 nan 0.000 0.423 151 A N 0.598 123.418 122.820 0.000 0.000 1.933 151 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 151 A C 2.501 180.096 177.584 0.018 0.000 1.175 151 A CA 1.204 53.254 52.037 0.021 0.000 0.628 151 A CB -0.615 18.416 19.000 0.050 0.000 0.814 151 A HN 0.120 nan 8.150 nan 0.000 0.444 152 V N -0.388 119.527 119.914 0.002 0.000 2.379 152 V HA -0.157 3.962 4.120 -0.002 0.000 0.245 152 V C 3.019 179.106 176.094 -0.012 0.000 1.044 152 V CA 1.641 63.939 62.300 -0.004 0.000 1.036 152 V CB -1.055 30.752 31.823 -0.027 0.000 0.664 152 V HN 0.592 nan 8.190 nan 0.000 0.453 153 A N 0.622 123.429 122.820 -0.021 0.000 1.978 153 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 153 A C 2.334 179.904 177.584 -0.023 0.000 1.170 153 A CA 2.561 54.579 52.037 -0.032 0.000 0.636 153 A CB -0.627 18.346 19.000 -0.045 0.000 0.810 153 A HN 0.643 nan 8.150 nan 0.000 0.448 154 T N -4.559 109.988 114.554 -0.011 0.000 2.985 154 T HA 0.449 4.798 4.350 -0.002 0.000 0.254 154 T C 0.993 175.697 174.700 0.006 0.000 1.021 154 T CA 0.610 62.707 62.100 -0.006 0.000 0.957 154 T CB 0.168 69.032 68.868 -0.007 0.000 1.047 154 T HN 0.438 nan 8.240 nan 0.000 0.511 155 G N 0.201 109.010 108.800 0.015 0.000 2.606 155 G HA2 0.581 4.539 3.960 -0.002 0.000 0.262 155 G HA3 0.581 4.539 3.960 -0.002 0.000 0.262 155 G C -1.527 173.392 174.900 0.032 0.000 1.394 155 G CA -0.384 44.733 45.100 0.028 0.000 1.044 155 G HN 0.255 nan 8.290 nan 0.000 0.553 156 D N -1.338 119.088 120.400 0.043 0.000 2.645 156 D HA 0.380 5.019 4.640 -0.002 0.000 0.228 156 D C -0.691 175.645 176.300 0.059 0.000 1.148 156 D CA -0.592 53.436 54.000 0.047 0.000 0.860 156 D CB 2.031 42.855 40.800 0.040 0.000 1.548 156 D HN 0.231 nan 8.370 nan 0.000 0.460 157 R N 2.422 122.960 120.500 0.064 0.000 2.229 157 R HA 0.486 4.825 4.340 -0.002 0.000 0.332 157 R C -0.372 175.957 176.300 0.049 0.000 0.989 157 R CA -0.695 55.448 56.100 0.072 0.000 0.842 157 R CB 1.224 31.575 30.300 0.086 0.000 1.119 157 R HN 0.344 nan 8.270 nan 0.000 0.456 158 I N 4.473 125.063 120.570 0.033 0.000 2.474 158 I HA 0.367 4.536 4.170 -0.002 0.000 0.294 158 I C -2.138 173.960 176.117 -0.032 0.000 1.005 158 I CA -3.103 58.202 61.300 0.007 0.000 1.113 158 I CB 1.677 39.684 38.000 0.012 0.000 1.289 158 I HN 0.258 nan 8.210 nan 0.000 0.436 159 P HA 0.240 nan 4.420 nan 0.000 0.269 159 P C -0.658 176.591 177.300 -0.086 0.000 1.215 159 P CA -0.134 62.924 63.100 -0.070 0.000 0.780 159 P CB 0.554 32.228 31.700 -0.043 0.000 0.898 160 R N 0.051 120.474 120.500 -0.129 0.000 2.855 160 R HA 0.542 4.881 4.340 -0.002 0.000 0.266 160 R C -1.190 175.063 176.300 -0.078 0.000 1.034 160 R CA -0.948 55.089 56.100 -0.106 0.000 0.944 160 R CB 0.787 30.997 30.300 -0.150 0.000 1.219 160 R HN 0.148 nan 8.270 nan 0.000 0.474 161 D N 0.598 120.979 120.400 -0.030 0.000 2.357 161 D HA 0.005 4.644 4.640 -0.002 0.000 0.242 161 D C 0.939 177.247 176.300 0.014 0.000 1.153 161 D CA 0.119 54.120 54.000 0.001 0.000 0.918 161 D CB 1.475 42.295 40.800 0.033 0.000 1.181 161 D HN 0.653 nan 8.370 nan 0.000 0.435 162 T N 0.036 114.605 114.554 0.024 0.000 2.759 162 T HA -0.286 4.063 4.350 -0.002 0.000 0.269 162 T C 1.767 176.501 174.700 0.057 0.000 1.042 162 T CA 1.924 64.041 62.100 0.028 0.000 1.140 162 T CB -0.370 68.512 68.868 0.023 0.000 0.864 162 T HN 0.536 nan 8.240 nan 0.000 0.455 163 H N 0.468 119.535 119.070 -0.005 0.000 2.353 163 H HA -0.055 4.500 4.556 -0.002 0.000 0.298 163 H C 2.194 177.531 175.328 0.015 0.000 1.103 163 H CA 2.308 58.358 56.048 0.004 0.000 1.293 163 H CB -0.124 29.639 29.762 0.001 0.000 1.372 163 H HN 0.563 nan 8.280 nan 0.000 0.501 164 E N -0.390 119.875 120.200 0.108 0.000 2.106 164 E HA -0.127 4.221 4.350 -0.002 0.000 0.192 164 E C 2.063 178.687 176.600 0.040 0.000 0.984 164 E CA 0.935 57.376 56.400 0.068 0.000 0.806 164 E CB 0.040 29.787 29.700 0.078 0.000 0.750 164 E HN 0.362 nan 8.360 nan 0.000 0.458 165 L N 1.230 122.475 121.223 0.036 0.000 2.056 165 L HA -0.166 4.172 4.340 -0.002 0.000 0.207 165 L C 2.042 178.939 176.870 0.044 0.000 1.078 165 L CA 1.656 56.550 54.840 0.091 0.000 0.749 165 L CB -0.321 41.780 42.059 0.070 0.000 0.901 165 L HN 0.058 nan 8.230 nan 0.000 0.433 166 E N -0.910 119.272 120.200 -0.030 0.000 2.110 166 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 166 E C 2.071 178.621 176.600 -0.083 0.000 0.988 166 E CA 0.949 57.310 56.400 -0.065 0.000 0.804 166 E CB 0.033 29.668 29.700 -0.108 0.000 0.745 166 E HN 0.337 nan 8.360 nan 0.000 0.458 167 E N 0.868 120.983 120.200 -0.142 0.000 2.051 167 E HA -0.169 4.180 4.350 -0.002 0.000 0.192 167 E C 1.613 178.200 176.600 -0.021 0.000 0.991 167 E CA 1.096 57.433 56.400 -0.106 0.000 0.799 167 E CB -0.213 29.419 29.700 -0.114 0.000 0.748 167 E HN 0.179 nan 8.360 nan 0.000 0.449 168 D N -0.390 120.024 120.400 0.023 0.000 2.178 168 D HA -0.108 4.530 4.640 -0.002 0.000 0.202 168 D C 1.891 178.206 176.300 0.025 0.000 0.974 168 D CA 0.271 54.295 54.000 0.041 0.000 0.841 168 D CB -0.166 40.710 40.800 0.128 0.000 0.953 168 D HN 0.070 nan 8.370 nan 0.000 0.478 169 L N 0.553 121.813 121.223 0.061 0.000 2.012 169 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 169 L C 2.210 179.169 176.870 0.148 0.000 1.073 169 L CA 1.429 56.348 54.840 0.132 0.000 0.748 169 L CB -0.559 41.571 42.059 0.119 0.000 0.891 169 L HN -0.101 nan 8.230 nan 0.000 0.431 170 V N -0.712 119.252 119.914 0.083 0.000 2.427 170 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 170 V C 2.500 178.598 176.094 0.007 0.000 1.051 170 V CA 1.714 64.057 62.300 0.072 0.000 1.048 170 V CB -0.405 31.437 31.823 0.033 0.000 0.666 170 V HN 0.411 nan 8.190 nan 0.000 0.456 171 L N -0.773 120.436 121.223 -0.024 0.000 2.056 171 L HA -0.113 4.225 4.340 -0.002 0.000 0.207 171 L C 2.516 179.291 176.870 -0.159 0.000 1.078 171 L CA 1.085 55.880 54.840 -0.075 0.000 0.749 171 L CB -0.539 41.481 42.059 -0.065 0.000 0.901 171 L HN 0.217 nan 8.230 nan 0.000 0.433 172 V N -0.008 119.805 119.914 -0.167 0.000 2.453 172 V HA -0.245 3.873 4.120 -0.002 0.000 0.247 172 V C 2.797 178.771 176.094 -0.201 0.000 1.048 172 V CA 1.566 63.676 62.300 -0.317 0.000 1.049 172 V CB -0.174 31.469 31.823 -0.301 0.000 0.672 172 V HN 0.421 nan 8.190 nan 0.000 0.457 173 R N 0.931 121.397 120.500 -0.058 0.000 2.083 173 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 173 R C 2.372 178.579 176.300 -0.155 0.000 1.137 173 R CA 2.089 58.102 56.100 -0.144 0.000 0.951 173 R CB -0.753 29.294 30.300 -0.423 0.000 0.851 173 R HN 0.405 nan 8.270 nan 0.000 0.434 174 K N 0.248 120.574 120.400 -0.123 0.000 2.009 174 K HA -0.117 4.201 4.320 -0.002 0.000 0.210 174 K C 1.827 178.369 176.600 -0.097 0.000 1.049 174 K CA 1.814 58.044 56.287 -0.096 0.000 0.929 174 K CB -0.510 31.946 32.500 -0.073 0.000 0.714 174 K HN 0.252 nan 8.250 nan 0.000 0.440 175 A N 1.464 124.193 122.820 -0.152 0.000 1.917 175 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 175 A C 2.341 179.920 177.584 -0.009 0.000 1.182 175 A CA 1.855 53.810 52.037 -0.137 0.000 0.633 175 A CB -0.599 18.124 19.000 -0.461 0.000 0.819 175 A HN 0.405 nan 8.150 nan 0.000 0.448 176 I N -0.830 119.724 120.570 -0.028 0.000 2.315 176 I HA -0.208 3.961 4.170 -0.002 0.000 0.248 176 I C 2.373 178.486 176.117 -0.007 0.000 1.117 176 I CA 1.372 62.702 61.300 0.050 0.000 1.404 176 I CB -0.288 37.741 38.000 0.048 0.000 1.071 176 I HN 0.414 nan 8.210 nan 0.000 0.419 177 E N -0.004 120.169 120.200 -0.044 0.000 2.274 177 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 177 E C 0.787 177.365 176.600 -0.037 0.000 0.996 177 E CA 0.865 57.236 56.400 -0.049 0.000 0.840 177 E CB 0.035 29.695 29.700 -0.067 0.000 0.772 177 E HN 0.487 nan 8.360 nan 0.000 0.491 178 T N -0.576 113.959 114.554 -0.032 0.000 2.845 178 T HA 0.263 4.612 4.350 -0.002 0.000 0.288 178 T C -0.177 174.501 174.700 -0.038 0.000 0.980 178 T CA -0.921 61.161 62.100 -0.030 0.000 1.071 178 T CB 1.924 70.778 68.868 -0.023 0.000 0.941 178 T HN -0.158 nan 8.240 nan 0.000 0.487 179 K N 1.951 122.327 120.400 -0.040 0.000 2.368 179 K HA 0.477 4.796 4.320 -0.002 0.000 0.282 179 K C 0.817 177.380 176.600 -0.061 0.000 1.035 179 K CA 0.694 56.949 56.287 -0.053 0.000 0.973 179 K CB -0.327 32.148 32.500 -0.041 0.000 0.957 179 K HN 1.213 nan 8.250 nan 0.000 0.474 180 G N 1.087 109.828 108.800 -0.098 0.000 2.755 180 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.686 180 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.686 180 G C -0.770 174.061 174.900 -0.115 0.000 1.427 180 G CA -0.623 44.411 45.100 -0.110 0.000 0.873 180 G HN 0.505 nan 8.290 nan 0.000 0.580 181 V N 3.527 123.359 119.914 -0.137 0.000 2.439 181 V HA 0.276 4.395 4.120 -0.002 0.000 0.271 181 V C 0.750 176.849 176.094 0.009 0.000 1.040 181 V CA -0.306 61.959 62.300 -0.058 0.000 1.002 181 V CB 1.010 32.789 31.823 -0.073 0.000 1.000 181 V HN 0.651 nan 8.190 nan 0.000 0.477 182 K N 3.827 124.248 120.400 0.035 0.000 2.126 182 K HA 0.261 4.579 4.320 -0.002 0.000 0.257 182 K C 1.198 177.825 176.600 0.047 0.000 1.007 182 K CA -0.518 55.786 56.287 0.028 0.000 0.928 182 K CB 0.825 33.335 32.500 0.016 0.000 1.013 182 K HN 0.426 nan 8.250 nan 0.000 0.473 183 K N 1.469 121.889 120.400 0.033 0.000 2.059 183 K HA -0.212 4.107 4.320 -0.002 0.000 0.212 183 K C 0.973 177.600 176.600 0.045 0.000 1.050 183 K CA 2.251 58.560 56.287 0.036 0.000 0.927 183 K CB 0.039 32.553 32.500 0.022 0.000 0.714 183 K HN 0.682 nan 8.250 nan 0.000 0.447 184 D N -0.784 119.637 120.400 0.035 0.000 2.347 184 D HA -0.118 4.521 4.640 -0.002 0.000 0.215 184 D C 0.882 177.202 176.300 0.032 0.000 0.976 184 D CA 0.682 54.700 54.000 0.030 0.000 0.884 184 D CB 0.040 40.849 40.800 0.014 0.000 0.915 184 D HN 0.391 nan 8.370 nan 0.000 0.526 185 E N 0.352 120.582 120.200 0.051 0.000 2.318 185 E HA 0.000 4.349 4.350 -0.002 0.000 0.193 185 E C 2.261 178.965 176.600 0.173 0.000 0.998 185 E CA -0.049 56.383 56.400 0.053 0.000 0.859 185 E CB 0.503 30.248 29.700 0.077 0.000 0.812 185 E HN 0.058 nan 8.360 nan 0.000 0.492 186 V N 1.776 121.807 119.914 0.196 0.000 2.252 186 V HA -0.341 3.778 4.120 -0.002 0.000 0.249 186 V C 2.536 178.782 176.094 0.254 0.000 1.056 186 V CA 2.297 64.750 62.300 0.255 0.000 1.022 186 V CB -0.871 31.051 31.823 0.164 0.000 0.641 186 V HN 0.389 nan 8.190 nan 0.000 0.445 187 S N -0.439 115.358 115.700 0.162 0.000 2.383 187 S HA -0.263 4.205 4.470 -0.002 0.000 0.229 187 S C 1.900 176.595 174.600 0.159 0.000 1.030 187 S CA 2.060 60.349 58.200 0.147 0.000 1.002 187 S CB -0.996 62.263 63.200 0.097 0.000 0.829 187 S HN 0.614 nan 8.310 nan 0.000 0.467 188 T N 0.877 115.486 114.554 0.093 0.000 2.674 188 T HA -0.079 4.270 4.350 -0.002 0.000 0.265 188 T C 1.335 176.106 174.700 0.118 0.000 1.039 188 T CA 1.555 63.657 62.100 0.003 0.000 1.150 188 T CB -0.607 68.140 68.868 -0.202 0.000 0.864 188 T HN 0.637 nan 8.240 nan 0.000 0.427 189 W N 1.023 122.466 121.300 0.240 0.000 2.358 189 W HA -0.045 4.613 4.660 -0.002 0.000 0.303 189 W C 2.198 179.044 176.519 0.546 0.000 1.208 189 W CA -0.044 57.542 57.345 0.402 0.000 1.274 189 W CB -0.315 29.298 29.460 0.255 0.000 1.138 189 W HN 0.152 nan 8.180 nan 0.000 0.515 190 I N 0.280 121.221 120.570 0.617 0.000 2.202 190 I HA -0.222 3.946 4.170 -0.002 0.000 0.242 190 I C 2.411 178.732 176.117 0.341 0.000 1.091 190 I CA 1.512 63.081 61.300 0.449 0.000 1.368 190 I CB -1.659 36.524 38.000 0.304 0.000 1.058 190 I HN 0.088 nan 8.210 nan 0.000 0.410 191 R N 1.215 121.882 120.500 0.277 0.000 2.096 191 R HA -0.183 4.156 4.340 -0.002 0.000 0.240 191 R C 2.340 178.784 176.300 0.239 0.000 1.139 191 R CA 1.770 58.013 56.100 0.238 0.000 0.952 191 R CB -0.212 30.211 30.300 0.204 0.000 0.854 191 R HN 0.274 nan 8.270 nan 0.000 0.436 192 I N -0.438 120.206 120.570 0.123 0.000 2.193 192 I HA -0.212 3.957 4.170 -0.002 0.000 0.240 192 I C 1.756 177.792 176.117 -0.135 0.000 1.084 192 I CA 1.175 62.280 61.300 -0.326 0.000 1.365 192 I CB -0.212 37.536 38.000 -0.421 0.000 1.064 192 I HN 0.123 nan 8.210 nan 0.000 0.410 193 F N 0.548 120.620 119.950 0.205 0.000 2.367 193 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 193 F C 2.406 178.220 175.800 0.024 0.000 1.094 193 F CA 0.980 59.057 58.000 0.130 0.000 1.409 193 F CB -0.411 38.712 39.000 0.204 0.000 1.064 193 F HN -0.033 nan 8.300 nan 0.000 0.528 194 A N -0.869 122.079 122.820 0.213 0.000 2.044 194 A HA 0.016 4.335 4.320 -0.002 0.000 0.213 194 A C 1.983 179.647 177.584 0.134 0.000 1.169 194 A CA 1.545 53.657 52.037 0.124 0.000 0.724 194 A CB -0.763 18.304 19.000 0.111 0.000 0.840 194 A HN 0.318 nan 8.150 nan 0.000 0.463 195 T N -5.063 109.610 114.554 0.197 0.000 2.975 195 T HA 0.283 4.631 4.350 -0.002 0.000 0.261 195 T C 0.077 174.940 174.700 0.272 0.000 0.984 195 T CA -0.366 61.856 62.100 0.203 0.000 0.911 195 T CB -0.329 68.652 68.868 0.187 0.000 1.127 195 T HN 0.065 nan 8.240 nan 0.000 0.514 196 Y N 4.136 124.483 120.300 0.079 0.000 2.480 196 Y HA 0.387 4.936 4.550 -0.002 0.000 0.338 196 Y C 1.624 177.566 175.900 0.069 0.000 1.220 196 Y CA -0.677 57.475 58.100 0.087 0.000 1.430 196 Y CB 0.597 39.145 38.460 0.148 0.000 1.311 196 Y HN 0.298 nan 8.280 nan 0.000 0.575 197 T N 0.112 114.736 114.554 0.117 0.000 2.813 197 T HA 0.175 4.524 4.350 -0.002 0.000 0.297 197 T C 1.419 176.195 174.700 0.127 0.000 1.036 197 T CA -0.587 61.564 62.100 0.085 0.000 1.044 197 T CB 0.826 69.706 68.868 0.021 0.000 0.993 197 T HN 0.779 nan 8.240 nan 0.000 0.535 198 R N 0.617 121.156 120.500 0.065 0.000 2.091 198 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 198 R C 2.520 178.864 176.300 0.075 0.000 1.136 198 R CA 1.659 57.786 56.100 0.044 0.000 0.959 198 R CB -1.079 29.188 30.300 -0.056 0.000 0.856 198 R HN 0.831 nan 8.270 nan 0.000 0.437 199 A N 1.027 123.867 122.820 0.033 0.000 1.877 199 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 199 A C 1.700 179.312 177.584 0.048 0.000 1.186 199 A CA 1.907 53.955 52.037 0.018 0.000 0.620 199 A CB -0.547 18.449 19.000 -0.007 0.000 0.822 199 A HN 0.420 nan 8.150 nan 0.000 0.443 200 D N -1.320 119.110 120.400 0.051 0.000 2.144 200 D HA -0.094 4.544 4.640 -0.002 0.000 0.200 200 D C 1.610 178.059 176.300 0.248 0.000 0.978 200 D CA 1.001 55.022 54.000 0.036 0.000 0.833 200 D CB -0.418 40.252 40.800 -0.218 0.000 0.961 200 D HN 0.454 nan 8.370 nan 0.000 0.470 201 F N 1.811 121.899 119.950 0.230 0.000 2.102 201 F HA -0.135 4.391 4.527 -0.002 0.000 0.298 201 F C 2.354 178.219 175.800 0.109 0.000 1.105 201 F CA 1.415 59.529 58.000 0.191 0.000 1.239 201 F CB 0.035 39.059 39.000 0.041 0.000 0.991 201 F HN -0.211 nan 8.300 nan 0.000 0.474 202 R N -0.167 120.431 120.500 0.165 0.000 2.091 202 R HA -0.241 4.098 4.340 -0.002 0.000 0.238 202 R C 2.354 178.678 176.300 0.041 0.000 1.136 202 R CA 1.862 57.995 56.100 0.054 0.000 0.959 202 R CB -0.654 29.642 30.300 -0.007 0.000 0.856 202 R HN 0.464 nan 8.270 nan 0.000 0.437 203 Q N 0.556 120.382 119.800 0.042 0.000 2.050 203 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 203 Q C 2.109 178.138 176.000 0.047 0.000 0.980 203 Q CA 1.342 57.172 55.803 0.044 0.000 0.840 203 Q CB -0.041 28.718 28.738 0.034 0.000 0.898 203 Q HN 0.230 nan 8.270 nan 0.000 0.424 204 L N 0.591 121.826 121.223 0.020 0.000 2.083 204 L HA -0.217 4.121 4.340 -0.002 0.000 0.209 204 L C 2.480 179.332 176.870 -0.030 0.000 1.083 204 L CA 1.925 56.759 54.840 -0.010 0.000 0.752 204 L CB -0.675 41.345 42.059 -0.065 0.000 0.899 204 L HN 0.414 nan 8.230 nan 0.000 0.433 205 H N 0.142 119.067 119.070 -0.241 0.000 2.352 205 H HA -0.232 4.323 4.556 -0.002 0.000 0.299 205 H C 2.200 177.552 175.328 0.041 0.000 1.097 205 H CA 2.240 58.194 56.048 -0.158 0.000 1.311 205 H CB 0.179 29.840 29.762 -0.169 0.000 1.377 205 H HN 0.427 nan 8.280 nan 0.000 0.504 206 K N 0.001 120.555 120.400 0.256 0.000 2.062 206 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 206 K C 2.538 179.204 176.600 0.111 0.000 1.051 206 K CA 1.040 57.447 56.287 0.200 0.000 0.941 206 K CB 0.055 32.645 32.500 0.149 0.000 0.719 206 K HN 0.226 nan 8.250 nan 0.000 0.440 207 M N -0.334 119.317 119.600 0.085 0.000 2.117 207 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 207 M C 2.029 178.349 176.300 0.032 0.000 1.065 207 M CA 1.622 56.943 55.300 0.036 0.000 1.114 207 M CB -0.405 32.215 32.600 0.033 0.000 1.361 207 M HN 0.215 nan 8.290 nan 0.000 0.408 208 Y N 0.977 121.275 120.300 -0.002 0.000 2.114 208 Y HA -0.307 4.242 4.550 -0.002 0.000 0.284 208 Y C 2.822 178.768 175.900 0.077 0.000 1.143 208 Y CA 2.167 60.317 58.100 0.084 0.000 1.135 208 Y CB -0.276 38.218 38.460 0.056 0.000 0.980 208 Y HN 0.336 nan 8.280 nan 0.000 0.499 209 S N 0.071 115.889 115.700 0.197 0.000 2.402 209 S HA -0.157 4.312 4.470 -0.002 0.000 0.229 209 S C 2.157 176.755 174.600 -0.004 0.000 1.021 209 S CA 0.778 59.045 58.200 0.112 0.000 0.974 209 S CB -0.953 62.310 63.200 0.106 0.000 0.800 209 S HN 0.508 nan 8.310 nan 0.000 0.484 210 A N 2.290 125.092 122.820 -0.030 0.000 1.898 210 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 210 A C 2.244 179.721 177.584 -0.177 0.000 1.181 210 A CA 1.634 53.626 52.037 -0.074 0.000 0.620 210 A CB -0.643 18.325 19.000 -0.053 0.000 0.819 210 A HN 0.582 nan 8.150 nan 0.000 0.442 211 K N -1.872 118.332 120.400 -0.326 0.000 2.103 211 K HA -0.092 4.226 4.320 -0.002 0.000 0.204 211 K C 0.013 176.189 176.600 -0.708 0.000 1.052 211 K CA 1.018 56.945 56.287 -0.601 0.000 0.945 211 K CB -0.127 31.825 32.500 -0.913 0.000 0.722 211 K HN 0.490 nan 8.250 nan 0.000 0.443 212 Y N 1.444 121.574 120.300 -0.282 0.000 2.833 212 Y HA 0.251 4.799 4.550 -0.002 0.000 0.339 212 Y C -0.680 175.123 175.900 -0.162 0.000 1.032 212 Y CA -0.710 57.215 58.100 -0.292 0.000 1.450 212 Y CB -0.677 37.438 38.460 -0.576 0.000 1.296 212 Y HN 0.187 nan 8.280 nan 0.000 0.535 213 N N -0.083 118.597 118.700 -0.033 0.000 2.735 213 N HA -0.233 4.506 4.740 -0.002 0.000 0.248 213 N C 1.232 176.753 175.510 0.017 0.000 1.083 213 N CA 0.808 53.854 53.050 -0.006 0.000 0.703 213 N CB -1.124 37.368 38.487 0.009 0.000 1.005 213 N HN 0.748 nan 8.380 nan 0.000 0.550 214 G N -1.638 107.175 108.800 0.022 0.000 2.179 214 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.260 214 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.260 214 G C -0.140 174.809 174.900 0.081 0.000 0.977 214 G CA 0.247 45.375 45.100 0.047 0.000 0.641 214 G HN 0.517 nan 8.290 nan 0.000 0.533 215 D N 0.938 121.404 120.400 0.110 0.000 2.400 215 D HA 0.487 5.125 4.640 -0.002 0.000 0.238 215 D C 0.980 177.469 176.300 0.315 0.000 1.157 215 D CA 1.082 55.192 54.000 0.184 0.000 0.889 215 D CB 1.212 42.136 40.800 0.207 0.000 1.199 215 D HN 0.641 nan 8.370 nan 0.000 0.436 216 S N 0.481 116.309 115.700 0.213 0.000 2.568 216 S HA 0.385 4.853 4.470 -0.002 0.000 0.302 216 S C 1.216 175.694 174.600 -0.203 0.000 1.082 216 S CA -0.920 57.306 58.200 0.044 0.000 1.009 216 S CB 1.211 64.372 63.200 -0.065 0.000 1.069 216 S HN 0.397 nan 8.310 nan 0.000 0.500 217 L N 0.808 121.761 121.223 -0.449 0.000 2.083 217 L HA -0.053 4.286 4.340 -0.002 0.000 0.209 217 L C 3.025 179.834 176.870 -0.101 0.000 1.083 217 L CA 1.323 55.911 54.840 -0.419 0.000 0.752 217 L CB -0.423 41.542 42.059 -0.158 0.000 0.899 217 L HN 0.821 nan 8.230 nan 0.000 0.433 218 R N 0.032 120.411 120.500 -0.203 0.000 2.081 218 R HA -0.168 4.170 4.340 -0.002 0.000 0.235 218 R C 2.339 178.525 176.300 -0.191 0.000 1.131 218 R CA 1.391 57.255 56.100 -0.393 0.000 0.960 218 R CB -0.206 29.689 30.300 -0.674 0.000 0.856 218 R HN 0.351 nan 8.270 nan 0.000 0.436 219 A N 0.041 122.785 122.820 -0.127 0.000 1.933 219 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 219 A C 2.265 179.831 177.584 -0.031 0.000 1.175 219 A CA 1.688 53.686 52.037 -0.064 0.000 0.628 219 A CB -1.027 17.957 19.000 -0.027 0.000 0.814 219 A HN 0.566 nan 8.150 nan 0.000 0.444 220 G N -0.532 108.258 108.800 -0.017 0.000 2.418 220 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.217 220 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.217 220 G C 1.511 176.458 174.900 0.079 0.000 1.158 220 G CA 1.206 46.337 45.100 0.053 0.000 0.771 220 G HN 0.308 nan 8.290 nan 0.000 0.545 221 V N 0.790 120.748 119.914 0.073 0.000 2.295 221 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 221 V C 2.708 178.796 176.094 -0.010 0.000 1.049 221 V CA 2.245 64.547 62.300 0.003 0.000 1.024 221 V CB -0.538 31.272 31.823 -0.021 0.000 0.648 221 V HN 0.474 nan 8.190 nan 0.000 0.447 222 E N -0.076 120.103 120.200 -0.035 0.000 2.070 222 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 222 E C 2.003 178.578 176.600 -0.043 0.000 1.004 222 E CA 1.666 58.050 56.400 -0.027 0.000 0.805 222 E CB -0.284 29.394 29.700 -0.037 0.000 0.744 222 E HN 0.609 nan 8.360 nan 0.000 0.451 223 D N 0.346 120.711 120.400 -0.058 0.000 2.104 223 D HA -0.186 4.453 4.640 -0.002 0.000 0.194 223 D C 1.938 178.145 176.300 -0.155 0.000 0.994 223 D CA 1.298 55.252 54.000 -0.076 0.000 0.830 223 D CB -0.176 40.593 40.800 -0.050 0.000 0.959 223 D HN 0.128 nan 8.370 nan 0.000 0.452 224 E N -1.142 118.886 120.200 -0.288 0.000 2.076 224 E HA -0.001 4.348 4.350 -0.002 0.000 0.190 224 E C -0.020 176.125 176.600 -0.758 0.000 0.979 224 E CA 0.495 56.529 56.400 -0.610 0.000 0.807 224 E CB 0.127 29.225 29.700 -1.003 0.000 0.761 224 E HN 0.075 nan 8.360 nan 0.000 0.454 225 F N -0.157 119.611 119.950 -0.304 0.000 2.523 225 F HA 0.588 5.113 4.527 -0.002 0.000 0.329 225 F C 0.169 175.892 175.800 -0.128 0.000 1.061 225 F CA -0.891 56.949 58.000 -0.267 0.000 0.967 225 F CB 1.692 40.468 39.000 -0.373 0.000 1.218 225 F HN -0.222 nan 8.300 nan 0.000 0.480 226 Q N -0.115 119.770 119.800 0.141 0.000 2.495 226 Q HA 0.662 5.001 4.340 -0.002 0.000 0.287 226 Q C 0.192 176.252 176.000 0.100 0.000 1.078 226 Q CA 0.093 55.950 55.803 0.090 0.000 0.793 226 Q CB 2.242 31.008 28.738 0.046 0.000 1.459 226 Q HN 0.912 nan 8.270 nan 0.000 0.422 227 G N 0.991 109.831 108.800 0.066 0.000 2.574 227 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.286 227 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.286 227 G C 0.491 175.415 174.900 0.041 0.000 1.212 227 G CA 0.263 45.381 45.100 0.030 0.000 0.979 227 G HN 0.791 nan 8.290 nan 0.000 0.557 228 L N 0.941 122.142 121.223 -0.036 0.000 2.083 228 L HA 0.064 4.403 4.340 -0.002 0.000 0.209 228 L C 2.447 179.368 176.870 0.085 0.000 1.083 228 L CA 3.032 57.815 54.840 -0.096 0.000 0.752 228 L CB -0.846 40.925 42.059 -0.480 0.000 0.899 228 L HN 0.571 nan 8.230 nan 0.000 0.433 229 D N -0.321 120.196 120.400 0.196 0.000 2.116 229 D HA -0.268 4.370 4.640 -0.002 0.000 0.193 229 D C 2.054 178.384 176.300 0.051 0.000 0.998 229 D CA 1.691 55.813 54.000 0.203 0.000 0.836 229 D CB -0.055 40.878 40.800 0.222 0.000 0.951 229 D HN 0.566 nan 8.370 nan 0.000 0.449 230 E N -0.802 119.461 120.200 0.105 0.000 2.077 230 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 230 E C 2.171 178.848 176.600 0.128 0.000 0.989 230 E CA 0.613 57.071 56.400 0.097 0.000 0.800 230 E CB -0.194 29.588 29.700 0.136 0.000 0.746 230 E HN 0.337 nan 8.360 nan 0.000 0.452 231 Y N 0.765 121.115 120.300 0.083 0.000 2.165 231 Y HA -0.242 4.307 4.550 -0.002 0.000 0.286 231 Y C 2.044 178.021 175.900 0.129 0.000 1.155 231 Y CA 1.944 60.139 58.100 0.158 0.000 1.164 231 Y CB -0.523 37.952 38.460 0.026 0.000 0.978 231 Y HN 0.141 nan 8.280 nan 0.000 0.513 232 A N -0.334 122.512 122.820 0.044 0.000 1.877 232 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 232 A C 2.048 179.451 177.584 -0.302 0.000 1.186 232 A CA 1.773 53.738 52.037 -0.120 0.000 0.620 232 A CB -1.393 17.587 19.000 -0.033 0.000 0.822 232 A HN 0.517 nan 8.150 nan 0.000 0.443 233 F N 0.126 119.845 119.950 -0.384 0.000 2.259 233 F HA -0.027 4.499 4.527 -0.002 0.000 0.298 233 F C 2.278 177.901 175.800 -0.294 0.000 1.088 233 F CA 1.568 59.255 58.000 -0.521 0.000 1.358 233 F CB -0.104 38.270 39.000 -1.044 0.000 1.040 233 F HN 0.114 nan 8.300 nan 0.000 0.505 234 K N -0.177 120.164 120.400 -0.099 0.000 2.097 234 K HA -0.180 4.139 4.320 -0.002 0.000 0.206 234 K C 1.955 178.461 176.600 -0.158 0.000 1.049 234 K CA 1.269 57.438 56.287 -0.196 0.000 0.933 234 K CB -0.491 31.755 32.500 -0.423 0.000 0.717 234 K HN 0.165 nan 8.250 nan 0.000 0.442 235 L N 1.000 122.152 121.223 -0.118 0.000 2.027 235 L HA -0.075 4.263 4.340 -0.002 0.000 0.206 235 L C 2.206 179.085 176.870 0.014 0.000 1.074 235 L CA 1.717 56.537 54.840 -0.034 0.000 0.745 235 L CB -0.666 41.224 42.059 -0.283 0.000 0.898 235 L HN 0.109 nan 8.230 nan 0.000 0.433 236 A N -1.102 121.697 122.820 -0.037 0.000 1.883 236 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 236 A C 2.400 180.012 177.584 0.047 0.000 1.186 236 A CA 1.818 53.865 52.037 0.016 0.000 0.624 236 A CB -1.239 17.750 19.000 -0.019 0.000 0.822 236 A HN 0.748 nan 8.150 nan 0.000 0.444 237 H N 0.330 119.465 119.070 0.108 0.000 2.289 237 H HA -0.184 4.370 4.556 -0.002 0.000 0.296 237 H C 1.407 176.757 175.328 0.037 0.000 1.091 237 H CA 2.292 58.416 56.048 0.125 0.000 1.274 237 H CB -0.300 29.704 29.762 0.403 0.000 1.364 237 H HN 0.401 nan 8.280 nan 0.000 0.490 238 D N -0.223 120.316 120.400 0.232 0.000 2.144 238 D HA -0.117 4.522 4.640 -0.002 0.000 0.200 238 D C 2.140 178.489 176.300 0.083 0.000 0.978 238 D CA 0.662 54.764 54.000 0.171 0.000 0.833 238 D CB -0.765 40.087 40.800 0.087 0.000 0.961 238 D HN 0.326 nan 8.370 nan 0.000 0.470 239 F N 1.136 121.047 119.950 -0.065 0.000 2.146 239 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 239 F C 2.018 177.741 175.800 -0.127 0.000 1.096 239 F CA 1.032 58.974 58.000 -0.097 0.000 1.275 239 F CB -0.214 38.728 39.000 -0.095 0.000 1.008 239 F HN -0.117 nan 8.300 nan 0.000 0.480 240 L N -1.243 119.853 121.223 -0.211 0.000 2.056 240 L HA -0.230 4.109 4.340 -0.002 0.000 0.207 240 L C 2.355 179.109 176.870 -0.193 0.000 1.078 240 L CA 1.635 56.279 54.840 -0.327 0.000 0.749 240 L CB -1.095 40.557 42.059 -0.678 0.000 0.901 240 L HN 0.213 nan 8.230 nan 0.000 0.433 241 Y N 0.189 120.347 120.300 -0.236 0.000 2.097 241 Y HA -0.213 4.335 4.550 -0.002 0.000 0.282 241 Y C 0.679 176.460 175.900 -0.198 0.000 1.152 241 Y CA 1.680 59.678 58.100 -0.171 0.000 1.136 241 Y CB 0.428 38.769 38.460 -0.198 0.000 0.975 241 Y HN 0.142 nan 8.280 nan 0.000 0.498 242 D N -2.572 117.689 120.400 -0.232 0.000 2.521 242 D HA 0.139 4.777 4.640 -0.002 0.000 0.195 242 D C -2.458 173.673 176.300 -0.282 0.000 1.286 242 D CA -1.379 52.432 54.000 -0.315 0.000 0.854 242 D CB 1.518 42.141 40.800 -0.294 0.000 1.723 242 D HN -0.157 nan 8.370 nan 0.000 0.550 243 P HA -0.119 nan 4.420 nan 0.000 0.217 243 P C 1.381 178.635 177.300 -0.076 0.000 1.148 243 P CA 1.004 63.947 63.100 -0.261 0.000 0.834 243 P CB 0.301 31.846 31.700 -0.258 0.000 0.783 244 C N -1.925 117.336 119.300 -0.064 0.000 2.425 244 C HA -0.136 4.323 4.460 -0.002 0.000 0.277 244 C C 2.872 177.792 174.990 -0.116 0.000 1.280 244 C CA 0.634 59.672 59.018 0.033 0.000 1.744 244 C CB -1.777 26.107 27.740 0.240 0.000 1.989 244 C HN 0.331 nan 8.230 nan 0.000 0.491 245 C N 0.984 120.004 119.300 -0.468 0.000 2.432 245 C HA -0.089 4.370 4.460 -0.002 0.000 0.277 245 C C 3.147 178.120 174.990 -0.028 0.000 1.249 245 C CA 1.387 60.136 59.018 -0.448 0.000 1.725 245 C CB -1.489 25.986 27.740 -0.442 0.000 2.028 245 C HN 0.707 nan 8.230 nan 0.000 0.477 246 A N 0.428 123.265 122.820 0.029 0.000 1.902 246 A HA 0.073 4.391 4.320 -0.002 0.000 0.217 246 A C 2.354 180.031 177.584 0.155 0.000 1.181 246 A CA 2.075 54.215 52.037 0.172 0.000 0.623 246 A CB -0.872 18.259 19.000 0.220 0.000 0.818 246 A HN 0.580 nan 8.150 nan 0.000 0.443 247 A N -0.061 122.793 122.820 0.057 0.000 1.877 247 A HA 0.147 4.466 4.320 -0.002 0.000 0.216 247 A C 2.520 180.105 177.584 0.001 0.000 1.186 247 A CA 2.157 54.212 52.037 0.030 0.000 0.620 247 A CB -1.062 17.959 19.000 0.034 0.000 0.822 247 A HN 1.066 nan 8.150 nan 0.000 0.443 248 A N -1.144 121.722 122.820 0.075 0.000 1.902 248 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 248 A C 2.039 179.839 177.584 0.360 0.000 1.181 248 A CA 1.690 53.886 52.037 0.264 0.000 0.623 248 A CB -0.714 18.524 19.000 0.397 0.000 0.818 248 A HN 0.728 nan 8.150 nan 0.000 0.443 249 F N 1.501 121.564 119.950 0.187 0.000 2.102 249 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 249 F C 2.470 178.344 175.800 0.122 0.000 1.105 249 F CA 1.786 59.898 58.000 0.187 0.000 1.239 249 F CB -0.732 38.348 39.000 0.134 0.000 0.991 249 F HN 0.187 nan 8.300 nan 0.000 0.474 250 S N 0.582 116.228 115.700 -0.090 0.000 2.382 250 S HA -0.178 4.291 4.470 -0.002 0.000 0.228 250 S C 2.058 176.570 174.600 -0.146 0.000 1.027 250 S CA 1.515 59.623 58.200 -0.154 0.000 0.991 250 S CB -0.291 62.932 63.200 0.039 0.000 0.823 250 S HN 0.329 nan 8.310 nan 0.000 0.469 251 M N 1.864 121.412 119.600 -0.088 0.000 2.132 251 M HA -0.070 4.408 4.480 -0.002 0.000 0.263 251 M C 2.098 178.245 176.300 -0.256 0.000 1.065 251 M CA 1.084 56.259 55.300 -0.208 0.000 1.122 251 M CB -1.623 30.920 32.600 -0.094 0.000 1.365 251 M HN 0.406 nan 8.290 nan 0.000 0.411 252 N N 0.832 119.522 118.700 -0.017 0.000 2.120 252 N HA -0.124 4.615 4.740 -0.002 0.000 0.188 252 N C 1.615 177.056 175.510 -0.114 0.000 1.024 252 N CA 1.421 54.443 53.050 -0.048 0.000 0.852 252 N CB 0.218 38.293 38.487 -0.687 0.000 1.003 252 N HN 0.134 nan 8.380 nan 0.000 0.424 253 V N 1.677 121.461 119.914 -0.217 0.000 2.407 253 V HA -0.179 3.939 4.120 -0.002 0.000 0.248 253 V C 2.617 178.597 176.094 -0.190 0.000 1.055 253 V CA 1.798 63.969 62.300 -0.215 0.000 1.049 253 V CB -0.973 30.652 31.823 -0.331 0.000 0.662 253 V HN 0.414 nan 8.190 nan 0.000 0.455 254 A N -0.644 122.032 122.820 -0.240 0.000 1.972 254 A HA -0.142 4.176 4.320 -0.002 0.000 0.219 254 A C 1.931 179.436 177.584 -0.132 0.000 1.169 254 A CA 1.583 53.481 52.037 -0.231 0.000 0.635 254 A CB -0.585 18.235 19.000 -0.300 0.000 0.810 254 A HN 0.484 nan 8.150 nan 0.000 0.446 255 F N 0.172 120.089 119.950 -0.055 0.000 2.512 255 F HA 0.323 4.848 4.527 -0.003 0.000 0.296 255 F C 1.678 177.445 175.800 -0.055 0.000 1.110 255 F CA -0.326 57.642 58.000 -0.054 0.000 1.446 255 F CB -0.688 38.272 39.000 -0.065 0.000 1.092 255 F HN 0.165 nan 8.300 nan 0.000 0.554 256 A N 0.379 123.262 122.820 0.106 0.000 2.498 256 A HA 0.475 4.794 4.320 -0.002 0.000 0.239 256 A C 1.058 178.656 177.584 0.023 0.000 1.068 256 A CA 0.606 52.670 52.037 0.046 0.000 0.766 256 A CB -0.820 18.181 19.000 0.002 0.000 1.003 256 A HN 0.752 nan 8.150 nan 0.000 0.497 257 G N 1.018 109.829 108.800 0.018 0.000 2.728 257 G HA2 0.038 3.996 3.960 -0.002 0.000 0.294 257 G HA3 0.038 3.996 3.960 -0.002 0.000 0.294 257 G C 0.060 174.965 174.900 0.009 0.000 1.342 257 G CA -0.262 44.841 45.100 0.005 0.000 0.866 257 G HN 1.472 nan 8.290 nan 0.000 0.534 258 S N 1.032 116.732 115.700 0.001 0.000 2.549 258 S HA 0.553 5.021 4.470 -0.002 0.000 0.283 258 S C 1.309 175.914 174.600 0.008 0.000 1.320 258 S CA 1.537 59.737 58.200 0.001 0.000 1.058 258 S CB 0.508 63.705 63.200 -0.005 0.000 0.882 258 S HN 2.572 nan 8.310 nan 0.000 0.498 259 G N 2.712 111.521 108.800 0.015 0.000 2.569 259 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.259 259 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.259 259 G C -0.181 174.755 174.900 0.060 0.000 1.263 259 G CA -0.069 45.049 45.100 0.029 0.000 0.928 259 G HN 1.871 nan 8.290 nan 0.000 0.572 260 S N -1.587 114.156 115.700 0.070 0.000 2.615 260 S HA 0.536 5.005 4.470 -0.002 0.000 0.268 260 S C -1.730 172.902 174.600 0.053 0.000 1.146 260 S CA 0.406 58.663 58.200 0.096 0.000 0.818 260 S CB 2.225 65.558 63.200 0.222 0.000 1.111 260 S HN 1.363 nan 8.310 nan 0.000 0.465 261 D N 0.734 121.144 120.400 0.017 0.000 2.485 261 D HA 0.498 5.136 4.640 -0.002 0.000 0.221 261 D C 0.756 177.065 176.300 0.015 0.000 1.112 261 D CA -0.289 53.700 54.000 -0.018 0.000 0.911 261 D CB 0.775 41.531 40.800 -0.074 0.000 1.019 261 D HN 0.405 nan 8.370 nan 0.000 0.516 262 S N 2.694 118.424 115.700 0.050 0.000 2.399 262 S HA -0.132 4.336 4.470 -0.002 0.000 0.231 262 S C 1.642 176.289 174.600 0.078 0.000 1.022 262 S CA 0.560 58.828 58.200 0.112 0.000 0.983 262 S CB 0.024 63.235 63.200 0.018 0.000 0.803 262 S HN 0.520 nan 8.310 nan 0.000 0.480 263 N N 1.396 120.103 118.700 0.013 0.000 2.104 263 N HA -0.106 4.633 4.740 -0.002 0.000 0.190 263 N C 1.747 177.261 175.510 0.008 0.000 1.024 263 N CA 1.009 54.059 53.050 0.000 0.000 0.853 263 N CB -0.322 38.148 38.487 -0.028 0.000 1.008 263 N HN 0.425 nan 8.380 nan 0.000 0.424 264 R N 0.732 121.224 120.500 -0.015 0.000 2.073 264 R HA 0.071 4.410 4.340 -0.002 0.000 0.229 264 R C 2.211 178.520 176.300 0.015 0.000 1.120 264 R CA 0.606 56.690 56.100 -0.026 0.000 0.967 264 R CB -0.254 29.991 30.300 -0.091 0.000 0.862 264 R HN 0.125 nan 8.270 nan 0.000 0.436 265 L N 1.169 122.404 121.223 0.020 0.000 2.013 265 L HA -0.254 4.084 4.340 -0.002 0.000 0.212 265 L C 2.063 179.027 176.870 0.158 0.000 1.073 265 L CA 1.405 56.285 54.840 0.066 0.000 0.753 265 L CB -0.635 41.474 42.059 0.083 0.000 0.890 265 L HN 0.293 nan 8.230 nan 0.000 0.432 266 N N 0.356 119.153 118.700 0.160 0.000 2.084 266 N HA -0.182 4.557 4.740 -0.002 0.000 0.190 266 N C 1.832 177.398 175.510 0.093 0.000 1.030 266 N CA 1.644 54.780 53.050 0.143 0.000 0.849 266 N CB -0.334 38.228 38.487 0.125 0.000 1.012 266 N HN 0.454 nan 8.380 nan 0.000 0.423 267 R N 0.436 120.978 120.500 0.070 0.000 2.092 267 R HA 0.074 4.413 4.340 -0.002 0.000 0.231 267 R C 1.739 178.084 176.300 0.076 0.000 1.119 267 R CA 0.906 57.033 56.100 0.045 0.000 0.970 267 R CB -0.480 29.832 30.300 0.020 0.000 0.864 267 R HN 0.068 nan 8.270 nan 0.000 0.440 268 I N 1.936 122.598 120.570 0.154 0.000 2.226 268 I HA -0.172 3.996 4.170 -0.002 0.000 0.245 268 I C 1.909 178.272 176.117 0.411 0.000 1.100 268 I CA 1.578 63.062 61.300 0.307 0.000 1.374 268 I CB -1.253 36.932 38.000 0.308 0.000 1.057 268 I HN 0.266 nan 8.210 nan 0.000 0.413 269 T N 1.233 115.994 114.554 0.344 0.000 2.770 269 T HA -0.025 4.324 4.350 -0.002 0.000 0.263 269 T C 2.067 176.786 174.700 0.032 0.000 1.039 269 T CA 1.427 63.628 62.100 0.169 0.000 1.142 269 T CB -0.238 68.698 68.868 0.113 0.000 0.868 269 T HN 0.425 nan 8.240 nan 0.000 0.435 270 A N 1.249 124.103 122.820 0.057 0.000 1.930 270 A HA 0.033 4.351 4.320 -0.002 0.000 0.217 270 A C 2.318 179.918 177.584 0.027 0.000 1.175 270 A CA 1.266 53.352 52.037 0.083 0.000 0.627 270 A CB -0.630 18.382 19.000 0.020 0.000 0.815 270 A HN 0.430 nan 8.150 nan 0.000 0.443 271 M N -1.635 117.906 119.600 -0.098 0.000 2.229 271 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 271 M C 1.394 177.429 176.300 -0.441 0.000 1.063 271 M CA 1.173 56.263 55.300 -0.350 0.000 1.114 271 M CB -0.144 32.095 32.600 -0.602 0.000 1.387 271 M HN 0.484 nan 8.290 nan 0.000 0.420 272 H N -2.004 117.087 119.070 0.035 0.000 3.241 272 H HA 0.104 4.659 4.556 -0.002 0.000 0.260 272 H C 1.590 176.800 175.328 -0.197 0.000 1.084 272 H CA 0.089 56.165 56.048 0.047 0.000 1.203 272 H CB -0.134 29.833 29.762 0.342 0.000 1.524 272 H HN 0.438 nan 8.280 nan 0.000 0.521 273 F N 1.667 121.288 119.950 -0.547 0.000 2.202 273 F HA -0.079 4.447 4.527 -0.002 0.000 0.301 273 F C 2.388 177.999 175.800 -0.315 0.000 1.082 273 F CA 1.152 58.618 58.000 -0.890 0.000 1.313 273 F CB -0.248 38.144 39.000 -1.013 0.000 1.024 273 F HN -0.144 nan 8.300 nan 0.000 0.495 274 R N 0.167 119.901 120.500 -1.277 0.000 2.073 274 R HA -0.085 4.254 4.340 -0.002 0.000 0.229 274 R C 1.936 178.028 176.300 -0.347 0.000 1.120 274 R CA 1.509 57.012 56.100 -0.996 0.000 0.967 274 R CB -0.076 29.600 30.300 -1.040 0.000 0.862 274 R HN 0.263 nan 8.270 nan 0.000 0.436 275 E N -0.568 119.510 120.200 -0.202 0.000 2.216 275 E HA 0.016 4.364 4.350 -0.002 0.000 0.192 275 E C 0.479 177.113 176.600 0.057 0.000 0.973 275 E CA 0.351 56.728 56.400 -0.038 0.000 0.851 275 E CB 0.297 30.004 29.700 0.012 0.000 0.804 275 E HN 0.235 nan 8.360 nan 0.000 0.477 276 C N 2.720 122.107 119.300 0.145 0.000 2.865 276 C HA 0.253 4.712 4.460 -0.002 0.000 0.545 276 C C 1.628 176.814 174.990 0.328 0.000 1.154 276 C CA -0.577 58.597 59.018 0.260 0.000 1.375 276 C CB -1.441 26.530 27.740 0.386 0.000 1.627 276 C HN 0.258 nan 8.230 nan 0.000 0.623 277 K N 1.072 121.596 120.400 0.208 0.000 2.209 277 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 277 K C 2.055 178.788 176.600 0.222 0.000 1.048 277 K CA 1.326 57.733 56.287 0.202 0.000 0.940 277 K CB -0.003 32.565 32.500 0.113 0.000 0.729 277 K HN 0.684 nan 8.250 nan 0.000 0.451 278 G N 0.372 109.312 108.800 0.234 0.000 3.026 278 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.208 278 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.208 278 G C 1.345 176.488 174.900 0.404 0.000 1.169 278 G CA 0.001 45.277 45.100 0.292 0.000 0.788 278 G HN 0.356 nan 8.290 nan 0.000 0.533 279 C N 0.549 120.024 119.300 0.290 0.000 2.398 279 C HA -0.068 4.391 4.460 -0.002 0.000 0.276 279 C C 2.772 177.823 174.990 0.101 0.000 1.222 279 C CA 1.596 60.682 59.018 0.114 0.000 1.746 279 C CB -0.579 26.985 27.740 -0.293 0.000 2.039 279 C HN 0.497 nan 8.230 nan 0.000 0.470 280 K N -1.080 119.354 120.400 0.056 0.000 2.097 280 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 280 K C 1.954 178.701 176.600 0.244 0.000 1.049 280 K CA 1.930 58.276 56.287 0.099 0.000 0.933 280 K CB -0.588 31.963 32.500 0.084 0.000 0.717 280 K HN 0.785 nan 8.250 nan 0.000 0.442 281 Y N 0.533 120.906 120.300 0.120 0.000 2.097 281 Y HA -0.325 4.224 4.550 -0.002 0.000 0.282 281 Y C 1.924 177.859 175.900 0.059 0.000 1.152 281 Y CA 1.594 59.725 58.100 0.051 0.000 1.136 281 Y CB -0.545 37.885 38.460 -0.050 0.000 0.975 281 Y HN 0.002 nan 8.280 nan 0.000 0.498 282 Y N -1.136 119.179 120.300 0.025 0.000 2.242 282 Y HA -0.246 4.302 4.550 -0.002 0.000 0.291 282 Y C 2.461 178.342 175.900 -0.032 0.000 1.137 282 Y CA 1.880 59.923 58.100 -0.095 0.000 1.181 282 Y CB -1.109 37.424 38.460 0.122 0.000 0.989 282 Y HN 0.340 nan 8.280 nan 0.000 0.527 283 Y N 0.925 121.358 120.300 0.222 0.000 2.097 283 Y HA -0.332 4.217 4.550 -0.002 0.000 0.282 283 Y C 2.633 178.680 175.900 0.245 0.000 1.152 283 Y CA 2.256 60.565 58.100 0.348 0.000 1.136 283 Y CB -0.266 38.410 38.460 0.359 0.000 0.975 283 Y HN -0.005 nan 8.280 nan 0.000 0.498 284 K N 0.470 121.043 120.400 0.288 0.000 2.097 284 K HA -0.245 4.074 4.320 -0.002 0.000 0.206 284 K C 2.292 178.855 176.600 -0.062 0.000 1.049 284 K CA 1.716 58.091 56.287 0.146 0.000 0.933 284 K CB -0.210 32.360 32.500 0.116 0.000 0.717 284 K HN 0.279 nan 8.250 nan 0.000 0.442 285 K N 0.189 120.454 120.400 -0.224 0.000 2.057 285 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 285 K C 1.745 178.195 176.600 -0.250 0.000 1.050 285 K CA 1.391 57.501 56.287 -0.294 0.000 0.935 285 K CB 0.165 32.344 32.500 -0.535 0.000 0.715 285 K HN 0.006 nan 8.250 nan 0.000 0.439 286 V N 0.012 119.714 119.914 -0.353 0.000 2.446 286 V HA -0.121 3.998 4.120 -0.002 0.000 0.244 286 V C 1.282 176.918 176.094 -0.763 0.000 1.039 286 V CA 1.216 63.143 62.300 -0.623 0.000 1.045 286 V CB -0.341 30.921 31.823 -0.935 0.000 0.681 286 V HN 0.276 nan 8.190 nan 0.000 0.459 287 Y N 0.253 120.430 120.300 -0.204 0.000 2.467 287 Y HA 0.506 5.055 4.550 -0.002 0.000 0.250 287 Y C 1.954 177.802 175.900 -0.086 0.000 1.155 287 Y CA 0.101 58.079 58.100 -0.204 0.000 1.249 287 Y CB -0.075 38.098 38.460 -0.478 0.000 1.146 287 Y HN 0.279 nan 8.280 nan 0.000 0.524 288 G N 0.687 109.492 108.800 0.009 0.000 2.166 288 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.260 288 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.260 288 G C 0.165 175.120 174.900 0.091 0.000 0.986 288 G CA 0.653 45.775 45.100 0.036 0.000 0.683 288 G HN 0.437 nan 8.290 nan 0.000 0.527 289 Q N -0.386 119.517 119.800 0.172 0.000 2.372 289 Q HA 0.705 5.044 4.340 -0.002 0.000 0.273 289 Q C 0.222 176.396 176.000 0.291 0.000 1.078 289 Q CA -0.323 55.595 55.803 0.190 0.000 0.806 289 Q CB 1.656 30.504 28.738 0.183 0.000 1.332 289 Q HN 0.981 nan 8.270 nan 0.000 0.435 290 A N 2.678 125.611 122.820 0.188 0.000 2.498 290 A HA 0.037 4.356 4.320 -0.002 0.000 0.239 290 A C 0.344 178.020 177.584 0.153 0.000 1.068 290 A CA -0.094 52.063 52.037 0.200 0.000 0.766 290 A CB -0.071 19.002 19.000 0.120 0.000 1.003 290 A HN 0.947 nan 8.150 nan 0.000 0.497 291 F N 1.518 121.459 119.950 -0.015 0.000 2.091 291 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 291 F C 1.555 177.218 175.800 -0.228 0.000 1.103 291 F CA 2.672 60.450 58.000 -0.370 0.000 1.228 291 F CB -0.004 38.808 39.000 -0.314 0.000 0.984 291 F HN 0.678 nan 8.300 nan 0.000 0.477 292 D N 0.181 120.588 120.400 0.012 0.000 2.218 292 D HA -0.150 4.488 4.640 -0.002 0.000 0.204 292 D C 2.124 178.321 176.300 -0.172 0.000 0.976 292 D CA 1.387 55.353 54.000 -0.056 0.000 0.853 292 D CB -0.311 40.536 40.800 0.078 0.000 0.939 292 D HN 0.533 nan 8.370 nan 0.000 0.481 293 E N -0.012 120.105 120.200 -0.138 0.000 2.072 293 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 293 E C 2.054 178.510 176.600 -0.240 0.000 0.982 293 E CA 0.464 56.784 56.400 -0.134 0.000 0.803 293 E CB 0.129 29.798 29.700 -0.053 0.000 0.755 293 E HN -0.033 nan 8.360 nan 0.000 0.453 294 R N 1.002 121.289 120.500 -0.355 0.000 2.081 294 R HA -0.096 4.243 4.340 -0.002 0.000 0.235 294 R C 2.122 177.951 176.300 -0.785 0.000 1.131 294 R CA 1.403 57.172 56.100 -0.552 0.000 0.960 294 R CB -0.989 28.931 30.300 -0.633 0.000 0.856 294 R HN 0.185 nan 8.270 nan 0.000 0.436 295 C N -0.192 118.619 119.300 -0.816 0.000 2.413 295 C HA -0.057 4.401 4.460 -0.002 0.000 0.276 295 C C 2.750 177.528 174.990 -0.353 0.000 1.236 295 C CA 0.948 59.590 59.018 -0.625 0.000 1.735 295 C CB -1.298 26.167 27.740 -0.459 0.000 2.031 295 C HN 0.680 nan 8.230 nan 0.000 0.474 296 A N 0.550 123.210 122.820 -0.267 0.000 1.948 296 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 296 A C 2.191 179.684 177.584 -0.151 0.000 1.177 296 A CA 2.674 54.616 52.037 -0.159 0.000 0.636 296 A CB -0.955 17.973 19.000 -0.120 0.000 0.815 296 A HN 0.723 nan 8.150 nan 0.000 0.449 297 T N -4.150 110.282 114.554 -0.202 0.000 3.065 297 T HA 0.152 4.501 4.350 -0.002 0.000 0.252 297 T C 1.331 175.930 174.700 -0.167 0.000 1.099 297 T CA 0.815 62.819 62.100 -0.161 0.000 1.063 297 T CB 0.210 68.991 68.868 -0.145 0.000 0.948 297 T HN 0.413 nan 8.240 nan 0.000 0.506 298 E N 0.720 120.774 120.200 -0.243 0.000 2.206 298 E HA 0.352 4.701 4.350 -0.002 0.000 0.195 298 E C 0.576 177.152 176.600 -0.039 0.000 0.935 298 E CA 0.343 56.636 56.400 -0.180 0.000 0.875 298 E CB 0.458 29.927 29.700 -0.385 0.000 0.841 298 E HN 0.498 nan 8.360 nan 0.000 0.477 299 L N 0.794 121.988 121.223 -0.049 0.000 2.319 299 L HA 0.464 4.803 4.340 -0.002 0.000 0.267 299 L C -0.184 176.706 176.870 0.034 0.000 1.011 299 L CA -0.724 54.151 54.840 0.057 0.000 0.818 299 L CB 1.814 43.908 42.059 0.058 0.000 1.316 299 L HN -0.262 nan 8.230 nan 0.000 0.432 300 K N -0.100 120.355 120.400 0.092 0.000 2.443 300 K HA 0.735 5.054 4.320 -0.002 0.000 0.251 300 K C 0.040 176.682 176.600 0.070 0.000 0.972 300 K CA -0.258 56.061 56.287 0.053 0.000 0.833 300 K CB 2.129 34.653 32.500 0.040 0.000 1.317 300 K HN 0.775 nan 8.250 nan 0.000 0.441 301 G N 0.268 109.083 108.800 0.025 0.000 2.566 301 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.280 301 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.280 301 G C 0.724 175.617 174.900 -0.012 0.000 1.225 301 G CA 0.105 45.206 45.100 0.002 0.000 0.966 301 G HN 0.462 nan 8.290 nan 0.000 0.560 302 V N -0.040 119.831 119.914 -0.072 0.000 2.515 302 V HA -0.024 4.095 4.120 -0.002 0.000 0.250 302 V C 2.251 178.324 176.094 -0.034 0.000 1.058 302 V CA 2.956 65.148 62.300 -0.181 0.000 1.064 302 V CB -0.767 30.759 31.823 -0.495 0.000 0.675 302 V HN 0.770 nan 8.190 nan 0.000 0.461 303 Y N 1.689 121.978 120.300 -0.018 0.000 2.114 303 Y HA -0.070 4.479 4.550 -0.002 0.000 0.284 303 Y C 2.302 178.293 175.900 0.152 0.000 1.143 303 Y CA 1.982 60.187 58.100 0.175 0.000 1.135 303 Y CB -1.031 37.528 38.460 0.165 0.000 0.980 303 Y HN 0.239 nan 8.280 nan 0.000 0.499 304 G N -0.263 108.544 108.800 0.012 0.000 2.440 304 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 304 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 304 G C 1.328 176.211 174.900 -0.028 0.000 1.154 304 G CA 1.184 46.242 45.100 -0.071 0.000 0.767 304 G HN 0.407 nan 8.290 nan 0.000 0.552 305 D N 0.964 121.367 120.400 0.006 0.000 2.144 305 D HA -0.020 4.618 4.640 -0.002 0.000 0.199 305 D C 2.788 179.120 176.300 0.054 0.000 0.984 305 D CA 1.170 55.185 54.000 0.026 0.000 0.834 305 D CB -0.442 40.364 40.800 0.009 0.000 0.955 305 D HN 0.315 nan 8.370 nan 0.000 0.465 306 A N 1.054 123.922 122.820 0.081 0.000 1.877 306 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 306 A C 2.168 179.766 177.584 0.023 0.000 1.186 306 A CA 0.908 53.018 52.037 0.122 0.000 0.620 306 A CB -0.505 18.696 19.000 0.334 0.000 0.822 306 A HN 0.105 nan 8.150 nan 0.000 0.443 307 I N 0.119 120.679 120.570 -0.017 0.000 2.179 307 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 307 I C 2.260 178.568 176.117 0.318 0.000 1.088 307 I CA 1.633 62.992 61.300 0.098 0.000 1.357 307 I CB -1.302 36.717 38.000 0.032 0.000 1.051 307 I HN 0.373 nan 8.210 nan 0.000 0.409 308 K N 0.193 120.754 120.400 0.268 0.000 2.063 308 K HA -0.206 4.112 4.320 -0.002 0.000 0.208 308 K C 2.069 178.806 176.600 0.228 0.000 1.048 308 K CA 1.206 57.691 56.287 0.330 0.000 0.928 308 K CB -0.320 32.298 32.500 0.196 0.000 0.713 308 K HN 0.133 nan 8.250 nan 0.000 0.442 309 L N 1.248 122.541 121.223 0.116 0.000 2.072 309 L HA -0.067 4.271 4.340 -0.002 0.000 0.205 309 L C 1.879 178.742 176.870 -0.011 0.000 1.079 309 L CA 1.328 56.203 54.840 0.057 0.000 0.752 309 L CB -0.263 41.813 42.059 0.030 0.000 0.906 309 L HN 0.097 nan 8.230 nan 0.000 0.436 310 L N -2.002 119.144 121.223 -0.129 0.000 2.083 310 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 310 L C 2.081 178.809 176.870 -0.237 0.000 1.083 310 L CA 1.578 56.176 54.840 -0.403 0.000 0.752 310 L CB -0.541 41.075 42.059 -0.739 0.000 0.899 310 L HN 0.377 nan 8.230 nan 0.000 0.433 311 W N -0.224 121.076 121.300 -0.000 0.000 2.905 311 W HA -0.020 4.638 4.660 -0.003 0.000 0.251 311 W C 1.053 177.570 176.519 -0.002 0.000 1.305 311 W CA -0.632 56.695 57.345 -0.030 0.000 1.465 311 W CB 0.141 29.428 29.460 -0.288 0.000 1.122 311 W HN -0.059 nan 8.180 nan 0.000 0.659 312 E N 1.681 122.006 120.200 0.208 0.000 2.257 312 E HA 0.111 4.460 4.350 -0.002 0.000 0.278 312 E C -1.929 174.754 176.600 0.139 0.000 1.049 312 E CA -2.090 54.407 56.400 0.161 0.000 0.876 312 E CB 0.463 30.237 29.700 0.123 0.000 1.035 312 E HN -0.161 nan 8.360 nan 0.000 0.419 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.168 63.100 0.113 0.000 0.800 313 P CB 0.000 31.761 31.700 0.102 0.000 0.726