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 3c3r_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATFISVQLKK TSEVDLAKPL VKFIQQTYPS GGEEQAQYCR AAEELSKLRR DATA SEQUENCE AAVGRPLDKH EGALETLLRY YDQICSIEPK FPFSENQICL TFTWKDAFDK DATA SEQUENCE GSLFGGSVKL ALASLGYEKS CVLFNCAALA SQIAAEQNLD NDEGLKIAAK DATA SEQUENCE HYQFASGAFL HIKETVLSAL SREPTVDISP DTVGTLSLIM LAQAQEVFFL DATA SEQUENCE KATRDKMKDA IIAKLANQAA DYFGDAFKQC QYKDTLPKEV FPVLAAKHCI DATA SEQUENCE MQANAEYHQS ILAKQQKKFG EEIARLQHAA ELIKTVASRY DEYVNVKDFS DATA SEQUENCE DKINRALAAA KKDNDFIYHD RVPDLKDLDP IGKATLVKST PVNVPISQKF DATA SEQUENCE TDLFEKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.689 177.584 0.175 0.000 1.274 2 A CA 0.000 52.149 52.037 0.186 0.000 0.836 2 A CB 0.000 19.150 19.000 0.251 0.000 0.831 3 T N -0.224 114.372 114.554 0.070 0.000 3.221 3 T HA 0.578 4.924 4.350 -0.006 0.000 0.246 3 T C -0.418 174.191 174.700 -0.151 0.000 0.952 3 T CA -0.173 61.908 62.100 -0.032 0.000 0.994 3 T CB -1.222 67.580 68.868 -0.110 0.000 1.127 3 T HN 0.309 nan 8.240 nan 0.000 0.549 4 F N 1.151 121.146 119.950 0.075 0.000 2.385 4 F HA 0.545 5.068 4.527 -0.005 0.000 0.336 4 F C 0.710 176.574 175.800 0.106 0.000 1.100 4 F CA -1.675 56.387 58.000 0.103 0.000 1.116 4 F CB 0.855 39.966 39.000 0.185 0.000 1.166 4 F HN 0.169 nan 8.300 nan 0.000 0.511 5 I N 2.879 123.601 120.570 0.254 0.000 2.471 5 I HA 0.208 4.374 4.170 -0.006 0.000 0.286 5 I C 0.207 176.482 176.117 0.264 0.000 1.079 5 I CA 0.206 61.623 61.300 0.195 0.000 1.398 5 I CB 0.477 38.544 38.000 0.112 0.000 1.403 5 I HN 0.639 nan 8.210 nan 0.000 0.530 6 S N 5.264 121.099 115.700 0.226 0.000 2.709 6 S HA 0.829 5.296 4.470 -0.006 0.000 0.302 6 S C -0.769 173.962 174.600 0.219 0.000 1.127 6 S CA -0.837 57.502 58.200 0.232 0.000 0.905 6 S CB 2.106 65.422 63.200 0.194 0.000 1.151 6 S HN 0.256 nan 8.310 nan 0.000 0.510 7 V N 1.857 121.911 119.914 0.234 0.000 2.604 7 V HA 0.478 4.594 4.120 -0.006 0.000 0.305 7 V C -0.577 175.662 176.094 0.242 0.000 1.043 7 V CA -0.827 61.649 62.300 0.293 0.000 0.888 7 V CB 1.729 33.730 31.823 0.297 0.000 0.995 7 V HN 0.859 nan 8.190 nan 0.000 0.429 8 Q N 2.409 122.378 119.800 0.280 0.000 2.340 8 Q HA 0.437 4.773 4.340 -0.006 0.000 0.249 8 Q C -0.515 175.621 176.000 0.227 0.000 0.957 8 Q CA -0.521 55.408 55.803 0.210 0.000 0.882 8 Q CB 1.478 30.333 28.738 0.196 0.000 1.235 8 Q HN 0.501 nan 8.270 nan 0.000 0.439 9 L N 1.632 122.969 121.223 0.190 0.000 2.439 9 L HA 0.087 4.424 4.340 -0.006 0.000 0.269 9 L C 0.676 177.683 176.870 0.229 0.000 1.179 9 L CA 0.545 55.523 54.840 0.230 0.000 0.828 9 L CB 0.268 42.431 42.059 0.173 0.000 1.106 9 L HN 0.329 nan 8.230 nan 0.000 0.467 10 K N 2.615 123.192 120.400 0.296 0.000 2.322 10 K HA 0.186 4.503 4.320 -0.006 0.000 0.283 10 K C -0.359 176.430 176.600 0.314 0.000 1.042 10 K CA -0.277 56.150 56.287 0.233 0.000 0.958 10 K CB 0.579 33.179 32.500 0.166 0.000 0.984 10 K HN 0.391 nan 8.250 nan 0.000 0.473 11 K N 1.190 121.701 120.400 0.185 0.000 2.185 11 K HA 0.181 4.497 4.320 -0.006 0.000 0.271 11 K C -0.182 176.378 176.600 -0.067 0.000 1.013 11 K CA -0.098 56.227 56.287 0.064 0.000 0.943 11 K CB 1.499 34.016 32.500 0.029 0.000 0.998 11 K HN 0.417 nan 8.250 nan 0.000 0.468 12 T N 0.526 114.880 114.554 -0.333 0.000 2.993 12 T HA 0.237 4.584 4.350 -0.006 0.000 0.312 12 T C -0.964 173.499 174.700 -0.396 0.000 1.115 12 T CA -0.810 60.883 62.100 -0.679 0.000 1.027 12 T CB 0.899 68.755 68.868 -1.687 0.000 1.116 12 T HN 0.615 nan 8.240 nan 0.000 0.464 13 S N 3.470 118.995 115.700 -0.291 0.000 2.592 13 S HA 0.407 4.874 4.470 -0.006 0.000 0.271 13 S C 0.241 174.741 174.600 -0.168 0.000 1.326 13 S CA -0.810 57.286 58.200 -0.172 0.000 1.024 13 S CB 0.826 63.964 63.200 -0.103 0.000 0.921 13 S HN 0.856 nan 8.310 nan 0.000 0.527 14 E N 0.616 120.747 120.200 -0.115 0.000 2.442 14 E HA 0.231 4.577 4.350 -0.006 0.000 0.262 14 E C -1.161 175.401 176.600 -0.064 0.000 1.004 14 E CA -0.108 56.239 56.400 -0.088 0.000 0.928 14 E CB 0.498 30.159 29.700 -0.064 0.000 0.937 14 E HN 0.496 nan 8.360 nan 0.000 0.446 15 V N 3.841 123.733 119.914 -0.038 0.000 2.789 15 V HA 0.050 4.167 4.120 -0.006 0.000 0.311 15 V C -0.561 175.528 176.094 -0.007 0.000 1.073 15 V CA -0.859 61.425 62.300 -0.026 0.000 0.921 15 V CB 1.993 33.807 31.823 -0.015 0.000 1.009 15 V HN 0.718 nan 8.190 nan 0.000 0.426 16 D N 3.733 124.122 120.400 -0.019 0.000 2.416 16 D HA 0.165 4.802 4.640 -0.006 0.000 0.240 16 D C 1.063 177.367 176.300 0.007 0.000 1.250 16 D CA 0.127 54.126 54.000 -0.002 0.000 0.967 16 D CB 0.513 41.309 40.800 -0.007 0.000 1.059 16 D HN 0.431 nan 8.370 nan 0.000 0.512 17 L N 2.533 123.784 121.223 0.045 0.000 2.201 17 L HA -0.103 4.233 4.340 -0.006 0.000 0.212 17 L C 2.164 179.068 176.870 0.056 0.000 1.105 17 L CA 0.942 55.825 54.840 0.072 0.000 0.775 17 L CB -0.469 41.676 42.059 0.144 0.000 0.913 17 L HN 0.428 nan 8.230 nan 0.000 0.440 18 A N 0.468 123.325 122.820 0.062 0.000 1.845 18 A HA -0.256 4.061 4.320 -0.006 0.000 0.215 18 A C 2.391 180.012 177.584 0.062 0.000 1.195 18 A CA 1.887 53.971 52.037 0.077 0.000 0.616 18 A CB -0.450 18.592 19.000 0.071 0.000 0.832 18 A HN 0.241 nan 8.150 nan 0.000 0.443 19 K N -0.387 120.039 120.400 0.042 0.000 1.987 19 K HA -0.140 4.176 4.320 -0.006 0.000 0.216 19 K C -0.953 175.672 176.600 0.042 0.000 1.051 19 K CA 1.922 58.234 56.287 0.041 0.000 0.942 19 K CB -0.969 31.546 32.500 0.026 0.000 0.722 19 K HN 0.287 nan 8.250 nan 0.000 0.444 20 P HA -0.146 nan 4.420 nan 0.000 0.222 20 P C 0.745 178.041 177.300 -0.006 0.000 1.142 20 P CA 1.159 64.258 63.100 -0.000 0.000 0.788 20 P CB 0.094 31.767 31.700 -0.045 0.000 0.767 21 L N -2.213 119.002 121.223 -0.013 0.000 2.189 21 L HA -0.042 4.294 4.340 -0.006 0.000 0.199 21 L C 2.347 179.321 176.870 0.173 0.000 1.074 21 L CA 0.538 55.359 54.840 -0.031 0.000 0.783 21 L CB -1.142 40.844 42.059 -0.121 0.000 0.955 21 L HN -0.241 nan 8.230 nan 0.000 0.460 22 V N 0.804 120.810 119.914 0.154 0.000 2.252 22 V HA -0.437 3.680 4.120 -0.006 0.000 0.255 22 V C 2.544 178.741 176.094 0.171 0.000 1.071 22 V CA 2.232 64.629 62.300 0.162 0.000 1.050 22 V CB -0.518 31.372 31.823 0.112 0.000 0.654 22 V HN 0.433 nan 8.190 nan 0.000 0.448 23 K N -1.551 118.942 120.400 0.155 0.000 2.097 23 K HA -0.140 4.177 4.320 -0.006 0.000 0.205 23 K C 2.004 178.722 176.600 0.196 0.000 1.050 23 K CA 1.585 57.960 56.287 0.147 0.000 0.938 23 K CB -0.266 32.306 32.500 0.119 0.000 0.718 23 K HN 0.470 nan 8.250 nan 0.000 0.442 24 F N 1.291 121.300 119.950 0.098 0.000 2.558 24 F HA 0.013 4.537 4.527 -0.006 0.000 0.298 24 F C 1.585 177.539 175.800 0.257 0.000 1.119 24 F CA 0.589 58.674 58.000 0.141 0.000 1.451 24 F CB 0.146 39.209 39.000 0.105 0.000 1.091 24 F HN -0.099 nan 8.300 nan 0.000 0.563 25 I N -0.369 120.427 120.570 0.376 0.000 2.270 25 I HA -0.235 3.932 4.170 -0.006 0.000 0.239 25 I C 1.967 178.270 176.117 0.310 0.000 1.080 25 I CA 1.001 62.520 61.300 0.366 0.000 1.383 25 I CB -0.554 37.617 38.000 0.285 0.000 1.097 25 I HN -0.033 nan 8.210 nan 0.000 0.420 26 Q N 0.465 120.388 119.800 0.205 0.000 2.508 26 Q HA -0.194 4.143 4.340 -0.006 0.000 0.214 26 Q C 1.971 178.025 176.000 0.090 0.000 0.979 26 Q CA 0.787 56.686 55.803 0.160 0.000 0.911 26 Q CB -0.065 28.744 28.738 0.118 0.000 0.969 26 Q HN 0.573 nan 8.270 nan 0.000 0.504 27 Q N -0.426 119.392 119.800 0.029 0.000 2.008 27 Q HA -0.055 4.282 4.340 -0.006 0.000 0.196 27 Q C 1.131 177.072 176.000 -0.098 0.000 0.973 27 Q CA 1.471 57.234 55.803 -0.068 0.000 0.826 27 Q CB 0.396 29.021 28.738 -0.189 0.000 0.894 27 Q HN 0.276 nan 8.270 nan 0.000 0.439 28 T N -0.423 114.048 114.554 -0.139 0.000 3.206 28 T HA 0.140 4.486 4.350 -0.006 0.000 0.253 28 T C -0.822 173.618 174.700 -0.434 0.000 1.042 28 T CA 0.106 62.043 62.100 -0.272 0.000 0.931 28 T CB -0.039 68.612 68.868 -0.361 0.000 1.029 28 T HN 0.110 nan 8.240 nan 0.000 0.564 29 Y N 0.922 121.199 120.300 -0.038 0.000 2.535 29 Y HA 0.329 4.876 4.550 -0.005 0.000 0.341 29 Y C -2.196 173.717 175.900 0.021 0.000 1.041 29 Y CA -2.437 55.669 58.100 0.009 0.000 1.307 29 Y CB 1.655 40.148 38.460 0.055 0.000 1.095 29 Y HN 0.013 nan 8.280 nan 0.000 0.534 30 P HA -0.062 nan 4.420 nan 0.000 0.216 30 P C 0.352 177.701 177.300 0.082 0.000 1.153 30 P CA 0.896 64.034 63.100 0.064 0.000 0.844 30 P CB 0.352 32.064 31.700 0.021 0.000 0.787 31 S N 0.667 116.426 115.700 0.098 0.000 2.643 31 S HA 0.200 4.666 4.470 -0.006 0.000 0.329 31 S C 1.160 175.814 174.600 0.090 0.000 1.193 31 S CA 0.149 58.400 58.200 0.086 0.000 1.293 31 S CB -1.118 62.136 63.200 0.091 0.000 1.205 31 S HN 0.186 nan 8.310 nan 0.000 0.550 32 G N 2.694 111.534 108.800 0.066 0.000 3.717 32 G HA2 0.482 4.438 3.960 -0.006 0.000 0.258 32 G HA3 0.482 4.438 3.960 -0.006 0.000 0.258 32 G C 0.338 175.262 174.900 0.040 0.000 1.088 32 G CA -0.466 44.669 45.100 0.058 0.000 1.737 32 G HN 0.755 nan 8.290 nan 0.000 0.648 33 G N -0.331 108.491 108.800 0.037 0.000 3.430 33 G HA2 0.501 4.457 3.960 -0.006 0.000 0.298 33 G HA3 0.501 4.457 3.960 -0.006 0.000 0.298 33 G C -0.229 174.679 174.900 0.013 0.000 2.115 33 G CA 0.268 45.381 45.100 0.022 0.000 0.686 33 G HN 0.376 nan 8.290 nan 0.000 0.404 34 E N 0.184 120.384 120.200 0.001 0.000 3.819 34 E HA -0.264 4.083 4.350 -0.006 0.000 0.185 34 E C 1.472 178.045 176.600 -0.045 0.000 1.099 34 E CA 1.587 57.974 56.400 -0.022 0.000 2.416 34 E CB -1.095 28.593 29.700 -0.020 0.000 1.717 34 E HN 0.472 nan 8.360 nan 0.000 0.459 35 E N 0.454 120.634 120.200 -0.033 0.000 2.017 35 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 35 E C 2.014 178.561 176.600 -0.088 0.000 0.997 35 E CA 1.656 58.018 56.400 -0.063 0.000 0.804 35 E CB -0.076 29.615 29.700 -0.014 0.000 0.757 35 E HN 0.332 nan 8.360 nan 0.000 0.448 36 Q N -0.715 119.115 119.800 0.050 0.000 2.389 36 Q HA 0.087 4.424 4.340 -0.006 0.000 0.204 36 Q C 0.987 177.054 176.000 0.111 0.000 0.944 36 Q CA 0.573 56.480 55.803 0.173 0.000 0.908 36 Q CB 0.554 29.509 28.738 0.362 0.000 1.002 36 Q HN 0.099 nan 8.270 nan 0.000 0.493 37 A N 0.381 123.228 122.820 0.044 0.000 2.577 37 A HA 0.069 4.385 4.320 -0.006 0.000 0.280 37 A C 1.275 178.843 177.584 -0.026 0.000 1.331 37 A CA -0.194 51.866 52.037 0.038 0.000 0.935 37 A CB 0.198 19.227 19.000 0.048 0.000 1.082 37 A HN 0.191 nan 8.150 nan 0.000 0.525 38 Q N -1.480 118.240 119.800 -0.133 0.000 2.378 38 Q HA 0.013 4.349 4.340 -0.006 0.000 0.216 38 Q C 0.593 176.440 176.000 -0.255 0.000 0.892 38 Q CA 0.417 56.096 55.803 -0.207 0.000 0.931 38 Q CB 0.126 28.695 28.738 -0.281 0.000 1.086 38 Q HN 0.784 nan 8.270 nan 0.000 0.528 39 Y N -0.745 119.471 120.300 -0.139 0.000 2.333 39 Y HA -0.251 4.296 4.550 -0.006 0.000 0.290 39 Y C 2.293 178.172 175.900 -0.035 0.000 1.144 39 Y CA 0.874 58.888 58.100 -0.144 0.000 1.228 39 Y CB -0.401 37.976 38.460 -0.137 0.000 0.985 39 Y HN 0.269 nan 8.280 nan 0.000 0.542 40 C N -0.717 118.663 119.300 0.132 0.000 2.472 40 C HA -0.054 4.403 4.460 -0.006 0.000 0.278 40 C C 2.605 177.632 174.990 0.063 0.000 1.447 40 C CA 0.586 59.678 59.018 0.123 0.000 1.773 40 C CB -1.153 26.647 27.740 0.100 0.000 1.793 40 C HN 0.464 nan 8.230 nan 0.000 0.544 41 R N 0.653 121.150 120.500 -0.004 0.000 2.206 41 R HA 0.168 4.504 4.340 -0.006 0.000 0.198 41 R C 2.170 178.436 176.300 -0.056 0.000 0.986 41 R CA 0.917 57.000 56.100 -0.029 0.000 1.029 41 R CB -0.180 30.087 30.300 -0.057 0.000 0.966 41 R HN 0.404 nan 8.270 nan 0.000 0.487 42 A N 0.352 123.092 122.820 -0.133 0.000 1.970 42 A HA 0.070 4.386 4.320 -0.006 0.000 0.216 42 A C 2.123 179.631 177.584 -0.126 0.000 1.170 42 A CA 1.206 53.091 52.037 -0.254 0.000 0.645 42 A CB -0.388 18.277 19.000 -0.559 0.000 0.816 42 A HN 0.399 nan 8.150 nan 0.000 0.447 43 A N -0.580 122.291 122.820 0.084 0.000 2.121 43 A HA -0.019 4.297 4.320 -0.006 0.000 0.218 43 A C 1.821 179.532 177.584 0.212 0.000 1.154 43 A CA 1.740 54.005 52.037 0.380 0.000 0.679 43 A CB -0.277 18.977 19.000 0.424 0.000 0.795 43 A HN 0.486 nan 8.150 nan 0.000 0.458 44 E N -0.171 120.096 120.200 0.113 0.000 2.170 44 E HA -0.063 4.284 4.350 -0.006 0.000 0.191 44 E C 1.837 178.477 176.600 0.068 0.000 0.981 44 E CA 0.771 57.217 56.400 0.076 0.000 0.830 44 E CB 0.026 29.751 29.700 0.041 0.000 0.775 44 E HN 0.475 nan 8.360 nan 0.000 0.470 45 E N 0.025 120.262 120.200 0.061 0.000 2.107 45 E HA -0.122 4.224 4.350 -0.006 0.000 0.191 45 E C 2.022 178.688 176.600 0.109 0.000 0.982 45 E CA 0.380 56.815 56.400 0.057 0.000 0.809 45 E CB -0.280 29.434 29.700 0.023 0.000 0.756 45 E HN 0.225 nan 8.360 nan 0.000 0.459 46 L N 0.923 122.260 121.223 0.189 0.000 2.083 46 L HA -0.112 4.224 4.340 -0.006 0.000 0.209 46 L C 2.346 179.326 176.870 0.183 0.000 1.083 46 L CA 1.769 56.771 54.840 0.270 0.000 0.752 46 L CB -0.672 41.645 42.059 0.430 0.000 0.899 46 L HN -0.015 nan 8.230 nan 0.000 0.433 47 S N -1.115 114.667 115.700 0.136 0.000 2.406 47 S HA -0.190 4.276 4.470 -0.006 0.000 0.228 47 S C 2.150 176.760 174.600 0.017 0.000 1.020 47 S CA 1.242 59.490 58.200 0.079 0.000 0.965 47 S CB -0.284 62.960 63.200 0.073 0.000 0.798 47 S HN 0.541 nan 8.310 nan 0.000 0.488 48 K N 0.209 120.624 120.400 0.025 0.000 2.097 48 K HA -0.055 4.262 4.320 -0.006 0.000 0.205 48 K C 2.099 178.679 176.600 -0.034 0.000 1.050 48 K CA 1.192 57.477 56.287 -0.003 0.000 0.938 48 K CB -0.285 32.223 32.500 0.013 0.000 0.718 48 K HN 0.352 nan 8.250 nan 0.000 0.442 49 L N 1.904 123.116 121.223 -0.018 0.000 2.046 49 L HA -0.137 4.199 4.340 -0.006 0.000 0.208 49 L C 2.485 179.170 176.870 -0.308 0.000 1.077 49 L CA 1.630 56.438 54.840 -0.054 0.000 0.747 49 L CB -0.618 41.496 42.059 0.092 0.000 0.896 49 L HN 0.146 nan 8.230 nan 0.000 0.432 50 R N -0.560 119.657 120.500 -0.472 0.000 2.096 50 R HA -0.185 4.151 4.340 -0.006 0.000 0.240 50 R C 2.369 178.435 176.300 -0.390 0.000 1.139 50 R CA 1.853 57.474 56.100 -0.797 0.000 0.952 50 R CB -0.202 29.838 30.300 -0.433 0.000 0.854 50 R HN 0.372 nan 8.270 nan 0.000 0.436 51 R N -0.332 120.046 120.500 -0.202 0.000 2.148 51 R HA -0.032 4.305 4.340 -0.006 0.000 0.227 51 R C 2.263 178.502 176.300 -0.100 0.000 1.103 51 R CA 1.046 57.072 56.100 -0.123 0.000 0.983 51 R CB -0.176 30.080 30.300 -0.073 0.000 0.874 51 R HN 0.282 nan 8.270 nan 0.000 0.451 52 A N 1.490 124.250 122.820 -0.100 0.000 1.854 52 A HA 0.001 4.317 4.320 -0.006 0.000 0.214 52 A C 2.401 179.954 177.584 -0.052 0.000 1.192 52 A CA 1.329 53.332 52.037 -0.057 0.000 0.611 52 A CB -0.642 18.338 19.000 -0.033 0.000 0.832 52 A HN 0.329 nan 8.150 nan 0.000 0.442 53 A N -0.245 122.521 122.820 -0.091 0.000 1.865 53 A HA -0.047 4.270 4.320 -0.006 0.000 0.217 53 A C 2.105 179.694 177.584 0.008 0.000 1.191 53 A CA 2.722 54.741 52.037 -0.029 0.000 0.623 53 A CB -1.050 17.928 19.000 -0.037 0.000 0.826 53 A HN 1.244 nan 8.150 nan 0.000 0.444 54 V N -3.885 116.000 119.914 -0.047 0.000 3.578 54 V HA 0.488 4.604 4.120 -0.006 0.000 0.290 54 V C 1.648 177.710 176.094 -0.054 0.000 1.376 54 V CA 0.955 63.255 62.300 0.001 0.000 1.083 54 V CB -0.129 31.704 31.823 0.017 0.000 0.911 54 V HN 0.400 nan 8.190 nan 0.000 0.433 55 G N 1.603 110.364 108.800 -0.065 0.000 2.576 55 G HA2 0.073 4.030 3.960 -0.006 0.000 0.210 55 G HA3 0.073 4.030 3.960 -0.006 0.000 0.210 55 G C 0.978 175.860 174.900 -0.031 0.000 1.143 55 G CA 0.141 45.204 45.100 -0.060 0.000 0.819 55 G HN 0.727 nan 8.290 nan 0.000 0.534 56 R N 1.767 122.256 120.500 -0.017 0.000 2.734 56 R HA 0.279 4.616 4.340 -0.006 0.000 0.266 56 R C -2.225 174.080 176.300 0.008 0.000 1.044 56 R CA -0.806 55.293 56.100 -0.003 0.000 1.128 56 R CB -0.473 29.829 30.300 0.004 0.000 1.010 56 R HN -0.026 nan 8.270 nan 0.000 0.461 57 P HA -0.061 nan 4.420 nan 0.000 0.265 57 P C -0.492 176.824 177.300 0.027 0.000 1.193 57 P CA -0.177 62.934 63.100 0.018 0.000 0.765 57 P CB 0.400 32.111 31.700 0.018 0.000 0.823 58 L N 3.353 124.593 121.223 0.029 0.000 2.477 58 L HA 0.055 4.392 4.340 -0.006 0.000 0.272 58 L C 0.568 177.453 176.870 0.025 0.000 1.157 58 L CA 0.811 55.669 54.840 0.030 0.000 0.889 58 L CB -0.657 41.422 42.059 0.033 0.000 1.158 58 L HN 0.462 nan 8.230 nan 0.000 0.473 59 D N 3.098 123.518 120.400 0.032 0.000 2.392 59 D HA 0.173 4.809 4.640 -0.006 0.000 0.228 59 D C 0.176 176.452 176.300 -0.039 0.000 1.074 59 D CA -0.352 53.679 54.000 0.052 0.000 0.838 59 D CB 0.773 41.641 40.800 0.114 0.000 1.067 59 D HN 0.261 nan 8.370 nan 0.000 0.511 60 K N 2.550 122.819 120.400 -0.219 0.000 3.216 60 K HA 0.197 4.513 4.320 -0.006 0.000 0.277 60 K C -0.630 175.670 176.600 -0.500 0.000 1.246 60 K CA 0.028 56.129 56.287 -0.311 0.000 1.227 60 K CB -0.014 32.305 32.500 -0.302 0.000 1.487 60 K HN 0.523 nan 8.250 nan 0.000 0.341 61 H N -1.884 117.164 119.070 -0.037 0.000 2.894 61 H HA 0.089 4.643 4.556 -0.003 0.000 0.368 61 H C 0.361 175.667 175.328 -0.037 0.000 1.181 61 H CA -0.833 55.187 56.048 -0.047 0.000 1.146 61 H CB 1.801 31.543 29.762 -0.033 0.000 1.839 61 H HN -0.016 nan 8.280 nan 0.000 0.557 62 E N 0.953 121.218 120.200 0.109 0.000 2.268 62 E HA -0.068 4.278 4.350 -0.006 0.000 0.195 62 E C 1.996 178.619 176.600 0.038 0.000 0.995 62 E CA 1.376 57.808 56.400 0.054 0.000 0.836 62 E CB -0.310 29.415 29.700 0.042 0.000 0.763 62 E HN 0.784 nan 8.360 nan 0.000 0.491 63 G N 0.266 109.097 108.800 0.052 0.000 2.414 63 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.215 63 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.215 63 G C 1.683 176.606 174.900 0.038 0.000 1.188 63 G CA 0.860 45.979 45.100 0.032 0.000 0.783 63 G HN 0.410 nan 8.290 nan 0.000 0.537 64 A N 0.342 123.195 122.820 0.055 0.000 1.908 64 A HA 0.033 4.349 4.320 -0.006 0.000 0.218 64 A C 2.370 179.975 177.584 0.035 0.000 1.181 64 A CA 1.753 53.819 52.037 0.047 0.000 0.627 64 A CB -0.459 18.573 19.000 0.053 0.000 0.818 64 A HN 0.436 nan 8.150 nan 0.000 0.445 65 L N -0.208 121.027 121.223 0.019 0.000 1.994 65 L HA -0.132 4.205 4.340 -0.006 0.000 0.208 65 L C 2.221 179.072 176.870 -0.032 0.000 1.071 65 L CA 2.278 57.108 54.840 -0.016 0.000 0.745 65 L CB -0.619 41.414 42.059 -0.043 0.000 0.892 65 L HN 0.355 nan 8.230 nan 0.000 0.431 66 E N -0.643 119.541 120.200 -0.027 0.000 2.160 66 E HA -0.186 4.161 4.350 -0.006 0.000 0.195 66 E C 2.028 178.648 176.600 0.034 0.000 0.991 66 E CA 1.673 58.061 56.400 -0.019 0.000 0.810 66 E CB -0.353 29.340 29.700 -0.012 0.000 0.742 66 E HN 0.593 nan 8.360 nan 0.000 0.466 67 T N 1.854 116.438 114.554 0.050 0.000 2.643 67 T HA -0.124 4.223 4.350 -0.006 0.000 0.264 67 T C 2.146 176.925 174.700 0.131 0.000 1.045 67 T CA 0.794 62.943 62.100 0.083 0.000 1.155 67 T CB -0.399 68.504 68.868 0.059 0.000 0.863 67 T HN 0.110 nan 8.240 nan 0.000 0.420 68 L N 0.465 121.757 121.223 0.116 0.000 2.021 68 L HA -0.163 4.173 4.340 -0.006 0.000 0.215 68 L C 2.484 179.452 176.870 0.163 0.000 1.074 68 L CA 1.456 56.393 54.840 0.163 0.000 0.760 68 L CB -0.515 41.610 42.059 0.110 0.000 0.889 68 L HN 0.302 nan 8.230 nan 0.000 0.433 69 L N -1.328 119.939 121.223 0.073 0.000 2.093 69 L HA -0.204 4.133 4.340 -0.006 0.000 0.208 69 L C 2.745 179.663 176.870 0.080 0.000 1.085 69 L CA 0.929 55.796 54.840 0.044 0.000 0.755 69 L CB -0.599 41.418 42.059 -0.071 0.000 0.904 69 L HN 0.250 nan 8.230 nan 0.000 0.435 70 R N -0.250 120.321 120.500 0.117 0.000 2.073 70 R HA -0.237 4.100 4.340 -0.006 0.000 0.234 70 R C 2.464 178.901 176.300 0.228 0.000 1.134 70 R CA 1.942 58.151 56.100 0.182 0.000 0.952 70 R CB -0.483 29.951 30.300 0.224 0.000 0.850 70 R HN 0.328 nan 8.270 nan 0.000 0.433 71 Y N -0.218 120.150 120.300 0.113 0.000 2.181 71 Y HA -0.347 4.200 4.550 -0.005 0.000 0.288 71 Y C 2.189 178.133 175.900 0.074 0.000 1.146 71 Y CA 1.943 60.107 58.100 0.107 0.000 1.164 71 Y CB -0.395 38.126 38.460 0.103 0.000 0.982 71 Y HN 0.187 nan 8.280 nan 0.000 0.515 72 Y N 1.443 121.634 120.300 -0.182 0.000 2.114 72 Y HA -0.333 4.214 4.550 -0.007 0.000 0.282 72 Y C 2.169 177.903 175.900 -0.277 0.000 1.165 72 Y CA 2.234 60.166 58.100 -0.279 0.000 1.148 72 Y CB -0.696 37.659 38.460 -0.175 0.000 0.972 72 Y HN 0.199 nan 8.280 nan 0.000 0.504 73 D N -0.343 119.919 120.400 -0.229 0.000 2.104 73 D HA -0.199 4.437 4.640 -0.006 0.000 0.194 73 D C 2.104 178.195 176.300 -0.348 0.000 0.994 73 D CA 1.543 55.237 54.000 -0.510 0.000 0.830 73 D CB -0.421 39.786 40.800 -0.988 0.000 0.959 73 D HN 0.354 nan 8.370 nan 0.000 0.452 74 Q N 0.541 120.318 119.800 -0.039 0.000 2.061 74 Q HA -0.065 4.271 4.340 -0.006 0.000 0.204 74 Q C 2.229 178.215 176.000 -0.023 0.000 0.984 74 Q CA 1.079 56.999 55.803 0.195 0.000 0.846 74 Q CB -0.497 28.425 28.738 0.308 0.000 0.902 74 Q HN 0.366 nan 8.270 nan 0.000 0.421 75 I N -0.635 119.774 120.570 -0.269 0.000 2.264 75 I HA -0.348 3.819 4.170 -0.006 0.000 0.248 75 I C 2.137 178.074 176.117 -0.299 0.000 1.111 75 I CA 0.823 61.917 61.300 -0.344 0.000 1.382 75 I CB -0.285 37.375 38.000 -0.567 0.000 1.060 75 I HN 0.267 nan 8.210 nan 0.000 0.418 76 C N -0.168 118.904 119.300 -0.379 0.000 2.435 76 C HA -0.084 4.372 4.460 -0.006 0.000 0.279 76 C C 3.002 177.920 174.990 -0.121 0.000 1.321 76 C CA 0.882 59.716 59.018 -0.307 0.000 1.752 76 C CB -0.886 26.601 27.740 -0.423 0.000 1.959 76 C HN 0.454 nan 8.230 nan 0.000 0.500 77 S N 0.427 116.104 115.700 -0.037 0.000 2.489 77 S HA 0.048 4.514 4.470 -0.006 0.000 0.228 77 S C 1.385 176.020 174.600 0.060 0.000 0.995 77 S CA 0.661 58.908 58.200 0.077 0.000 0.934 77 S CB -0.139 63.205 63.200 0.240 0.000 0.771 77 S HN 0.472 nan 8.310 nan 0.000 0.522 78 I N 1.212 121.793 120.570 0.017 0.000 3.427 78 I HA 0.145 4.312 4.170 -0.006 0.000 0.288 78 I C 2.033 178.241 176.117 0.152 0.000 1.249 78 I CA 0.307 61.633 61.300 0.044 0.000 1.421 78 I CB -0.269 37.711 38.000 -0.034 0.000 1.086 78 I HN 0.141 nan 8.210 nan 0.000 0.448 79 E N 0.657 120.900 120.200 0.071 0.000 2.106 79 E HA -0.156 4.190 4.350 -0.006 0.000 0.192 79 E C -0.673 176.016 176.600 0.148 0.000 0.984 79 E CA 1.272 57.738 56.400 0.111 0.000 0.806 79 E CB -0.456 29.251 29.700 0.012 0.000 0.750 79 E HN 0.366 nan 8.360 nan 0.000 0.458 80 P HA -0.074 nan 4.420 nan 0.000 0.219 80 P C 0.714 178.028 177.300 0.023 0.000 1.154 80 P CA 0.899 64.034 63.100 0.058 0.000 0.826 80 P CB 0.180 31.899 31.700 0.031 0.000 0.795 81 K N -0.118 120.257 120.400 -0.040 0.000 2.020 81 K HA -0.091 4.225 4.320 -0.006 0.000 0.212 81 K C 0.418 176.789 176.600 -0.383 0.000 1.050 81 K CA 1.247 57.361 56.287 -0.289 0.000 0.929 81 K CB -0.910 31.278 32.500 -0.519 0.000 0.714 81 K HN 0.281 nan 8.250 nan 0.000 0.443 82 F N 2.049 122.055 119.950 0.093 0.000 2.307 82 F HA 0.300 4.824 4.527 -0.006 0.000 0.369 82 F C -2.292 173.503 175.800 -0.009 0.000 1.076 82 F CA -3.116 54.934 58.000 0.084 0.000 1.149 82 F CB 0.626 39.568 39.000 -0.097 0.000 1.410 82 F HN -0.203 nan 8.300 nan 0.000 0.481 83 P HA -0.089 nan 4.420 nan 0.000 0.253 83 P C 0.256 177.568 177.300 0.020 0.000 1.170 83 P CA 0.733 63.892 63.100 0.099 0.000 0.806 83 P CB -0.038 31.708 31.700 0.078 0.000 0.775 84 F N 1.402 121.378 119.950 0.043 0.000 2.727 84 F HA -0.063 4.460 4.527 -0.006 0.000 0.302 84 F C 2.198 178.011 175.800 0.022 0.000 1.097 84 F CA 0.452 58.462 58.000 0.017 0.000 1.330 84 F CB 0.119 39.127 39.000 0.014 0.000 1.084 84 F HN 0.234 nan 8.300 nan 0.000 0.578 85 S N 0.190 115.989 115.700 0.164 0.000 2.343 85 S HA -0.215 4.251 4.470 -0.006 0.000 0.219 85 S C 0.782 175.429 174.600 0.078 0.000 1.033 85 S CA 0.782 59.048 58.200 0.109 0.000 1.014 85 S CB -0.884 62.362 63.200 0.076 0.000 0.915 85 S HN 0.431 nan 8.310 nan 0.000 0.435 86 E N 2.013 122.241 120.200 0.048 0.000 2.194 86 E HA 0.307 4.654 4.350 -0.006 0.000 0.284 86 E C -0.620 175.974 176.600 -0.010 0.000 1.035 86 E CA -0.595 55.821 56.400 0.026 0.000 0.836 86 E CB 0.026 29.739 29.700 0.023 0.000 1.070 86 E HN 0.388 nan 8.360 nan 0.000 0.401 87 N N 3.171 121.870 118.700 -0.002 0.000 2.470 87 N HA -0.054 4.683 4.740 -0.006 0.000 0.268 87 N C -0.014 175.447 175.510 -0.081 0.000 1.136 87 N CA 0.134 53.153 53.050 -0.052 0.000 0.961 87 N CB 0.660 39.162 38.487 0.025 0.000 1.067 87 N HN 0.714 nan 8.380 nan 0.000 0.468 88 Q N 3.388 123.072 119.800 -0.193 0.000 2.123 88 Q HA 0.280 4.617 4.340 -0.006 0.000 0.244 88 Q C -0.458 175.438 176.000 -0.173 0.000 0.769 88 Q CA -0.080 55.675 55.803 -0.080 0.000 0.938 88 Q CB 0.751 29.553 28.738 0.107 0.000 1.170 88 Q HN 0.601 nan 8.270 nan 0.000 0.469 89 I N 1.844 122.125 120.570 -0.481 0.000 2.392 89 I HA 0.233 4.399 4.170 -0.006 0.000 0.295 89 I C -0.032 175.999 176.117 -0.143 0.000 0.985 89 I CA -1.024 60.019 61.300 -0.429 0.000 1.221 89 I CB 1.361 38.903 38.000 -0.763 0.000 1.366 89 I HN 0.240 nan 8.210 nan 0.000 0.467 90 C N 7.566 126.825 119.300 -0.068 0.000 2.223 90 C HA 0.734 5.190 4.460 -0.006 0.000 0.324 90 C C -0.591 174.368 174.990 -0.052 0.000 1.196 90 C CA -0.609 58.394 59.018 -0.027 0.000 1.628 90 C CB -0.831 26.896 27.740 -0.022 0.000 2.229 90 C HN 0.772 nan 8.230 nan 0.000 0.486 91 L N 4.901 126.084 121.223 -0.066 0.000 2.482 91 L HA 0.447 4.783 4.340 -0.006 0.000 0.269 91 L C -0.266 176.352 176.870 -0.420 0.000 0.967 91 L CA 0.180 54.864 54.840 -0.260 0.000 0.851 91 L CB 2.452 44.345 42.059 -0.277 0.000 1.242 91 L HN 0.762 nan 8.230 nan 0.000 0.404 92 T N 3.623 117.924 114.554 -0.422 0.000 2.788 92 T HA 0.518 4.865 4.350 -0.006 0.000 0.296 92 T C -0.506 173.995 174.700 -0.331 0.000 1.009 92 T CA -0.214 61.717 62.100 -0.281 0.000 0.949 92 T CB 0.257 69.067 68.868 -0.096 0.000 0.946 92 T HN 0.091 nan 8.240 nan 0.000 0.453 93 F N 1.722 121.771 119.950 0.165 0.000 2.394 93 F HA 0.468 4.991 4.527 -0.006 0.000 0.340 93 F C 1.114 177.072 175.800 0.264 0.000 1.105 93 F CA -0.846 57.260 58.000 0.177 0.000 1.124 93 F CB 1.179 40.357 39.000 0.297 0.000 1.145 93 F HN 0.280 nan 8.300 nan 0.000 0.505 94 T N 2.528 117.207 114.554 0.208 0.000 2.833 94 T HA 0.310 4.657 4.350 -0.006 0.000 0.297 94 T C -1.297 173.395 174.700 -0.014 0.000 1.015 94 T CA -0.577 61.622 62.100 0.166 0.000 0.963 94 T CB 0.147 69.046 68.868 0.051 0.000 0.955 94 T HN 0.419 nan 8.240 nan 0.000 0.449 95 W N 2.259 123.658 121.300 0.164 0.000 2.702 95 W HA 0.581 5.237 4.660 -0.006 0.000 0.331 95 W C 0.171 176.726 176.519 0.060 0.000 1.049 95 W CA -0.979 56.396 57.345 0.050 0.000 1.230 95 W CB 1.456 30.862 29.460 -0.090 0.000 1.408 95 W HN 0.329 nan 8.180 nan 0.000 0.492 96 K N 1.303 121.841 120.400 0.231 0.000 2.118 96 K HA 0.181 4.498 4.320 -0.006 0.000 0.267 96 K C -0.528 176.115 176.600 0.072 0.000 0.991 96 K CA -0.715 55.648 56.287 0.127 0.000 0.916 96 K CB 0.858 33.403 32.500 0.074 0.000 1.041 96 K HN 0.398 nan 8.250 nan 0.000 0.455 97 D N 1.219 121.633 120.400 0.023 0.000 2.425 97 D HA 0.041 4.677 4.640 -0.006 0.000 0.247 97 D C 0.737 176.946 176.300 -0.153 0.000 1.147 97 D CA 0.164 54.120 54.000 -0.073 0.000 0.879 97 D CB 1.079 41.870 40.800 -0.015 0.000 1.179 97 D HN 0.541 nan 8.370 nan 0.000 0.456 98 A N 3.316 125.895 122.820 -0.403 0.000 1.972 98 A HA -0.103 4.214 4.320 -0.006 0.000 0.219 98 A C 1.418 178.741 177.584 -0.436 0.000 1.169 98 A CA 1.078 52.803 52.037 -0.521 0.000 0.635 98 A CB -0.479 18.018 19.000 -0.838 0.000 0.810 98 A HN 0.723 nan 8.150 nan 0.000 0.446 99 F N -1.601 118.386 119.950 0.060 0.000 2.637 99 F HA 0.192 4.716 4.527 -0.006 0.000 0.284 99 F C 0.508 176.340 175.800 0.054 0.000 1.105 99 F CA -0.565 57.476 58.000 0.069 0.000 1.356 99 F CB 0.330 39.370 39.000 0.065 0.000 1.096 99 F HN -0.045 nan 8.300 nan 0.000 0.616 100 D N 3.091 123.606 120.400 0.192 0.000 2.367 100 D HA -0.001 4.636 4.640 -0.006 0.000 0.255 100 D C 1.182 177.543 176.300 0.101 0.000 1.300 100 D CA 0.122 54.201 54.000 0.132 0.000 0.959 100 D CB 0.624 41.481 40.800 0.096 0.000 1.064 100 D HN 0.184 nan 8.370 nan 0.000 0.509 101 K N 2.991 123.456 120.400 0.108 0.000 2.184 101 K HA -0.197 4.119 4.320 -0.006 0.000 0.210 101 K C 1.121 177.768 176.600 0.079 0.000 1.048 101 K CA 1.133 57.475 56.287 0.091 0.000 0.931 101 K CB -1.342 31.212 32.500 0.090 0.000 0.718 101 K HN 0.548 nan 8.250 nan 0.000 0.465 102 G N 0.899 109.745 108.800 0.077 0.000 2.778 102 G HA2 -0.240 3.717 3.960 -0.006 0.000 0.686 102 G HA3 -0.240 3.717 3.960 -0.006 0.000 0.686 102 G C -0.464 174.486 174.900 0.083 0.000 1.309 102 G CA 0.077 45.221 45.100 0.072 0.000 0.904 102 G HN 0.488 nan 8.290 nan 0.000 0.593 103 S N 0.459 116.211 115.700 0.086 0.000 2.544 103 S HA 0.194 4.661 4.470 -0.006 0.000 0.290 103 S C 1.960 176.659 174.600 0.164 0.000 1.276 103 S CA 0.006 58.280 58.200 0.123 0.000 1.075 103 S CB 0.073 63.340 63.200 0.111 0.000 0.849 103 S HN 0.753 nan 8.310 nan 0.000 0.494 104 L N 4.991 126.333 121.223 0.199 0.000 2.622 104 L HA 0.055 4.391 4.340 -0.006 0.000 0.233 104 L C 0.574 177.533 176.870 0.148 0.000 1.156 104 L CA 0.560 55.492 54.840 0.152 0.000 0.866 104 L CB -0.457 41.673 42.059 0.119 0.000 0.980 104 L HN 0.680 nan 8.230 nan 0.000 0.448 105 F N 1.062 121.023 119.950 0.019 0.000 2.913 105 F HA 0.302 4.826 4.527 -0.006 0.000 0.293 105 F C 1.113 176.922 175.800 0.015 0.000 1.223 105 F CA -0.148 57.861 58.000 0.016 0.000 1.393 105 F CB -0.072 38.937 39.000 0.015 0.000 1.102 105 F HN 0.118 nan 8.300 nan 0.000 0.524 106 G N 0.195 109.065 108.800 0.116 0.000 3.224 106 G HA2 0.355 4.312 3.960 -0.006 0.000 0.684 106 G HA3 0.355 4.312 3.960 -0.006 0.000 0.684 106 G C -0.162 174.781 174.900 0.072 0.000 1.180 106 G CA -0.686 44.459 45.100 0.074 0.000 1.099 106 G HN 0.946 nan 8.290 nan 0.000 0.476 107 G N 0.576 109.408 108.800 0.053 0.000 2.778 107 G HA2 0.401 4.357 3.960 -0.006 0.000 0.686 107 G HA3 0.401 4.357 3.960 -0.006 0.000 0.686 107 G C 0.691 175.624 174.900 0.056 0.000 1.309 107 G CA 0.403 45.532 45.100 0.049 0.000 0.904 107 G HN 2.346 nan 8.290 nan 0.000 0.593 108 S N -0.488 115.242 115.700 0.051 0.000 2.596 108 S HA 0.672 5.138 4.470 -0.006 0.000 0.262 108 S C 0.461 175.094 174.600 0.054 0.000 1.218 108 S CA -0.181 58.052 58.200 0.055 0.000 0.998 108 S CB 1.515 64.746 63.200 0.052 0.000 1.060 108 S HN 1.530 nan 8.310 nan 0.000 0.552 109 V N 1.837 121.784 119.914 0.056 0.000 2.304 109 V HA 0.387 4.503 4.120 -0.006 0.000 0.269 109 V C -0.288 175.846 176.094 0.066 0.000 1.036 109 V CA -0.442 61.891 62.300 0.055 0.000 0.840 109 V CB -0.154 31.699 31.823 0.051 0.000 1.036 109 V HN 0.688 nan 8.190 nan 0.000 0.466 110 K N 4.703 125.146 120.400 0.071 0.000 2.259 110 K HA 0.823 5.139 4.320 -0.006 0.000 0.249 110 K C -1.228 175.435 176.600 0.105 0.000 0.942 110 K CA -0.907 55.440 56.287 0.101 0.000 0.816 110 K CB 2.642 35.192 32.500 0.084 0.000 1.155 110 K HN 0.391 nan 8.250 nan 0.000 0.428 111 L N 1.426 122.753 121.223 0.173 0.000 2.441 111 L HA 0.591 4.928 4.340 -0.006 0.000 0.270 111 L C -1.546 175.447 176.870 0.205 0.000 0.973 111 L CA -0.339 54.566 54.840 0.109 0.000 0.842 111 L CB 1.658 43.729 42.059 0.020 0.000 1.239 111 L HN 0.811 nan 8.230 nan 0.000 0.406 112 A N 5.004 127.889 122.820 0.109 0.000 2.292 112 A HA 0.853 5.170 4.320 -0.006 0.000 0.319 112 A C -1.385 176.235 177.584 0.061 0.000 1.206 112 A CA -0.379 51.758 52.037 0.165 0.000 0.835 112 A CB 0.896 19.956 19.000 0.100 0.000 1.164 112 A HN 0.653 nan 8.150 nan 0.000 0.505 113 L N 1.737 123.062 121.223 0.170 0.000 2.543 113 L HA 0.540 4.876 4.340 -0.006 0.000 0.265 113 L C 0.331 177.340 176.870 0.232 0.000 0.945 113 L CA 0.038 54.929 54.840 0.085 0.000 0.869 113 L CB 1.877 43.833 42.059 -0.173 0.000 1.294 113 L HN 0.834 nan 8.230 nan 0.000 0.405 114 A N 2.578 125.473 122.820 0.125 0.000 3.030 114 A HA 0.552 4.869 4.320 -0.006 0.000 0.273 114 A C 0.192 177.894 177.584 0.197 0.000 1.841 114 A CA 0.408 52.516 52.037 0.120 0.000 1.479 114 A CB -0.467 18.582 19.000 0.081 0.000 1.048 114 A HN 0.500 nan 8.150 nan 0.000 0.612 115 S N 1.184 117.065 115.700 0.302 0.000 2.668 115 S HA 0.434 4.900 4.470 -0.006 0.000 0.277 115 S C 0.380 175.046 174.600 0.110 0.000 1.170 115 S CA -0.572 57.736 58.200 0.180 0.000 0.994 115 S CB 0.648 63.964 63.200 0.193 0.000 1.051 115 S HN 0.362 nan 8.310 nan 0.000 0.484 116 L N 5.057 126.131 121.223 -0.250 0.000 2.109 116 L HA 0.210 4.547 4.340 -0.006 0.000 0.207 116 L C 2.547 179.284 176.870 -0.223 0.000 1.086 116 L CA 2.365 56.993 54.840 -0.352 0.000 0.760 116 L CB -0.943 40.787 42.059 -0.547 0.000 0.910 116 L HN 0.903 nan 8.230 nan 0.000 0.437 117 G N -1.427 107.308 108.800 -0.108 0.000 2.476 117 G HA2 -0.407 3.550 3.960 -0.006 0.000 0.218 117 G HA3 -0.407 3.550 3.960 -0.006 0.000 0.218 117 G C 1.647 176.546 174.900 -0.001 0.000 1.164 117 G CA 1.250 46.328 45.100 -0.037 0.000 0.768 117 G HN 0.444 nan 8.290 nan 0.000 0.560 118 Y N 1.514 121.753 120.300 -0.102 0.000 2.286 118 Y HA 0.041 4.588 4.550 -0.005 0.000 0.293 118 Y C 2.637 178.392 175.900 -0.240 0.000 1.124 118 Y CA 1.552 59.584 58.100 -0.114 0.000 1.178 118 Y CB -0.309 38.148 38.460 -0.004 0.000 1.010 118 Y HN 0.345 nan 8.280 nan 0.000 0.536 119 E N 1.285 121.258 120.200 -0.378 0.000 2.047 119 E HA -0.221 4.126 4.350 -0.006 0.000 0.191 119 E C 2.080 178.386 176.600 -0.490 0.000 0.987 119 E CA 2.234 58.273 56.400 -0.601 0.000 0.799 119 E CB -0.421 28.656 29.700 -1.038 0.000 0.752 119 E HN 0.575 nan 8.360 nan 0.000 0.449 120 K N -0.407 119.781 120.400 -0.352 0.000 2.362 120 K HA 0.049 4.365 4.320 -0.006 0.000 0.200 120 K C 1.950 178.523 176.600 -0.046 0.000 1.046 120 K CA 1.304 57.471 56.287 -0.199 0.000 0.952 120 K CB 0.034 32.372 32.500 -0.269 0.000 0.753 120 K HN -0.048 nan 8.250 nan 0.000 0.466 121 S N 0.730 116.326 115.700 -0.173 0.000 2.377 121 S HA -0.055 4.411 4.470 -0.006 0.000 0.223 121 S C 1.983 176.425 174.600 -0.262 0.000 1.030 121 S CA 0.978 59.099 58.200 -0.132 0.000 0.970 121 S CB -0.189 62.960 63.200 -0.085 0.000 0.830 121 S HN 0.492 nan 8.310 nan 0.000 0.473 122 C N 0.951 119.867 119.300 -0.641 0.000 2.467 122 C HA 0.104 4.561 4.460 -0.006 0.000 0.279 122 C C 2.577 177.136 174.990 -0.719 0.000 1.347 122 C CA -0.072 58.364 59.018 -0.970 0.000 1.748 122 C CB -1.250 25.129 27.740 -2.268 0.000 1.977 122 C HN 0.361 nan 8.230 nan 0.000 0.501 123 V N 1.124 120.719 119.914 -0.532 0.000 2.255 123 V HA -0.222 3.894 4.120 -0.006 0.000 0.247 123 V C 2.438 178.496 176.094 -0.061 0.000 1.051 123 V CA 2.106 64.348 62.300 -0.096 0.000 1.018 123 V CB -0.707 31.140 31.823 0.039 0.000 0.641 123 V HN 0.485 nan 8.190 nan 0.000 0.445 124 L N -0.702 120.444 121.223 -0.129 0.000 2.131 124 L HA -0.128 4.209 4.340 -0.006 0.000 0.210 124 L C 2.089 178.837 176.870 -0.204 0.000 1.092 124 L CA 1.775 56.435 54.840 -0.300 0.000 0.759 124 L CB -0.842 40.964 42.059 -0.422 0.000 0.903 124 L HN 0.354 nan 8.230 nan 0.000 0.435 125 F N 0.448 120.267 119.950 -0.219 0.000 2.069 125 F HA -0.294 4.229 4.527 -0.006 0.000 0.298 125 F C 2.204 177.954 175.800 -0.083 0.000 1.113 125 F CA 2.070 60.005 58.000 -0.107 0.000 1.214 125 F CB -0.327 38.622 39.000 -0.086 0.000 0.978 125 F HN 0.227 nan 8.300 nan 0.000 0.474 126 N N -0.133 118.658 118.700 0.152 0.000 2.223 126 N HA -0.177 4.560 4.740 -0.006 0.000 0.185 126 N C 1.912 177.426 175.510 0.007 0.000 1.016 126 N CA 1.569 54.692 53.050 0.121 0.000 0.863 126 N CB -1.029 37.587 38.487 0.215 0.000 0.983 126 N HN 0.346 nan 8.380 nan 0.000 0.429 127 C N 0.344 119.625 119.300 -0.032 0.000 2.425 127 C HA 0.011 4.467 4.460 -0.006 0.000 0.277 127 C C 2.774 177.764 174.990 -0.001 0.000 1.280 127 C CA 0.662 59.684 59.018 0.006 0.000 1.744 127 C CB -1.299 26.467 27.740 0.043 0.000 1.989 127 C HN 0.494 nan 8.230 nan 0.000 0.491 128 A N 0.417 123.051 122.820 -0.311 0.000 1.897 128 A HA 0.167 4.484 4.320 -0.006 0.000 0.215 128 A C 2.351 179.678 177.584 -0.429 0.000 1.181 128 A CA 1.885 53.517 52.037 -0.674 0.000 0.620 128 A CB -0.837 17.099 19.000 -1.773 0.000 0.821 128 A HN 0.544 nan 8.150 nan 0.000 0.443 129 A N -0.663 121.968 122.820 -0.316 0.000 1.897 129 A HA 0.058 4.374 4.320 -0.006 0.000 0.215 129 A C 2.094 179.687 177.584 0.016 0.000 1.181 129 A CA 1.577 53.572 52.037 -0.070 0.000 0.620 129 A CB -0.622 18.330 19.000 -0.081 0.000 0.821 129 A HN 0.500 nan 8.150 nan 0.000 0.443 130 L N 0.058 121.286 121.223 0.009 0.000 1.989 130 L HA -0.138 4.198 4.340 -0.006 0.000 0.211 130 L C 2.793 179.674 176.870 0.019 0.000 1.071 130 L CA 2.247 57.097 54.840 0.016 0.000 0.749 130 L CB -0.952 41.119 42.059 0.020 0.000 0.890 130 L HN 0.380 nan 8.230 nan 0.000 0.431 131 A N -1.206 121.650 122.820 0.059 0.000 1.958 131 A HA -0.299 4.017 4.320 -0.006 0.000 0.221 131 A C 2.518 180.137 177.584 0.057 0.000 1.178 131 A CA 2.493 54.621 52.037 0.151 0.000 0.642 131 A CB -1.122 18.041 19.000 0.271 0.000 0.816 131 A HN 0.680 nan 8.150 nan 0.000 0.453 132 S N -0.852 114.881 115.700 0.056 0.000 2.395 132 S HA -0.174 4.292 4.470 -0.006 0.000 0.225 132 S C 1.941 176.571 174.600 0.049 0.000 1.027 132 S CA 1.184 59.453 58.200 0.115 0.000 0.965 132 S CB -0.466 62.877 63.200 0.239 0.000 0.812 132 S HN 0.697 nan 8.310 nan 0.000 0.482 133 Q N 0.557 120.370 119.800 0.022 0.000 2.123 133 Q HA 0.128 4.464 4.340 -0.006 0.000 0.199 133 Q C 2.234 178.168 176.000 -0.111 0.000 0.966 133 Q CA 1.406 57.204 55.803 -0.008 0.000 0.845 133 Q CB -0.365 28.375 28.738 0.003 0.000 0.907 133 Q HN 0.599 nan 8.270 nan 0.000 0.439 134 I N 0.914 121.375 120.570 -0.183 0.000 2.252 134 I HA -0.259 3.908 4.170 -0.006 0.000 0.245 134 I C 2.489 178.364 176.117 -0.404 0.000 1.102 134 I CA 0.907 62.020 61.300 -0.312 0.000 1.385 134 I CB -0.441 37.299 38.000 -0.433 0.000 1.064 134 I HN 0.140 nan 8.210 nan 0.000 0.414 135 A N 0.872 123.402 122.820 -0.484 0.000 1.892 135 A HA -0.228 4.089 4.320 -0.006 0.000 0.218 135 A C 2.461 179.728 177.584 -0.528 0.000 1.188 135 A CA 2.144 53.755 52.037 -0.709 0.000 0.631 135 A CB -0.907 17.284 19.000 -1.348 0.000 0.822 135 A HN 0.450 nan 8.150 nan 0.000 0.447 136 A N -1.095 121.567 122.820 -0.263 0.000 2.168 136 A HA 0.010 4.326 4.320 -0.006 0.000 0.215 136 A C 1.705 179.247 177.584 -0.069 0.000 1.152 136 A CA 1.266 53.266 52.037 -0.061 0.000 0.716 136 A CB -0.296 18.803 19.000 0.165 0.000 0.794 136 A HN 0.627 nan 8.150 nan 0.000 0.465 137 E N -0.191 119.937 120.200 -0.120 0.000 2.474 137 E HA 0.026 4.372 4.350 -0.006 0.000 0.195 137 E C 0.019 176.553 176.600 -0.110 0.000 1.039 137 E CA -0.295 56.051 56.400 -0.090 0.000 0.881 137 E CB 0.189 29.826 29.700 -0.105 0.000 0.970 137 E HN 0.520 nan 8.360 nan 0.000 0.486 138 Q N 0.416 120.116 119.800 -0.166 0.000 2.492 138 Q HA 0.074 4.410 4.340 -0.006 0.000 0.238 138 Q C -0.200 175.739 176.000 -0.100 0.000 1.045 138 Q CA 0.269 55.980 55.803 -0.154 0.000 0.934 138 Q CB 0.434 29.046 28.738 -0.209 0.000 1.276 138 Q HN 0.088 nan 8.270 nan 0.000 0.521 139 N N 0.906 119.559 118.700 -0.078 0.000 2.439 139 N HA 0.174 4.911 4.740 -0.006 0.000 0.249 139 N C 0.417 175.899 175.510 -0.048 0.000 1.003 139 N CA -0.132 52.891 53.050 -0.044 0.000 0.942 139 N CB 0.359 38.826 38.487 -0.033 0.000 1.115 139 N HN 0.407 nan 8.380 nan 0.000 0.505 140 L N 1.790 122.995 121.223 -0.029 0.000 2.509 140 L HA 0.088 4.424 4.340 -0.006 0.000 0.222 140 L C 1.009 177.870 176.870 -0.015 0.000 1.123 140 L CA 0.247 55.071 54.840 -0.026 0.000 0.856 140 L CB -0.069 41.992 42.059 0.004 0.000 0.985 140 L HN 0.589 nan 8.230 nan 0.000 0.456 141 D N 1.212 121.607 120.400 -0.008 0.000 2.344 141 D HA -0.032 4.605 4.640 -0.006 0.000 0.242 141 D C 0.055 176.344 176.300 -0.018 0.000 1.159 141 D CA 0.118 54.112 54.000 -0.010 0.000 0.859 141 D CB -0.173 40.627 40.800 -0.000 0.000 0.925 141 D HN 0.246 nan 8.370 nan 0.000 0.510 142 N N -0.718 117.965 118.700 -0.028 0.000 2.336 142 N HA 0.085 4.821 4.740 -0.006 0.000 0.290 142 N C -0.026 175.460 175.510 -0.041 0.000 1.058 142 N CA -0.606 52.425 53.050 -0.031 0.000 0.865 142 N CB 1.833 40.302 38.487 -0.030 0.000 1.581 142 N HN -0.263 nan 8.380 nan 0.000 0.480 143 D N 1.569 121.947 120.400 -0.037 0.000 2.178 143 D HA -0.129 4.508 4.640 -0.006 0.000 0.201 143 D C 1.017 177.287 176.300 -0.050 0.000 0.980 143 D CA 1.271 55.246 54.000 -0.043 0.000 0.842 143 D CB 0.466 41.247 40.800 -0.031 0.000 0.948 143 D HN 0.684 nan 8.370 nan 0.000 0.472 144 E N -0.690 119.483 120.200 -0.045 0.000 2.112 144 E HA 0.050 4.396 4.350 -0.006 0.000 0.190 144 E C 2.078 178.639 176.600 -0.065 0.000 0.979 144 E CA 1.076 57.448 56.400 -0.047 0.000 0.814 144 E CB -0.630 29.048 29.700 -0.037 0.000 0.762 144 E HN 0.314 nan 8.360 nan 0.000 0.460 145 G N 0.865 109.623 108.800 -0.070 0.000 2.476 145 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.218 145 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.218 145 G C 1.366 176.196 174.900 -0.116 0.000 1.164 145 G CA 0.979 46.023 45.100 -0.094 0.000 0.768 145 G HN 0.229 nan 8.290 nan 0.000 0.560 146 L N 0.833 121.995 121.223 -0.103 0.000 2.012 146 L HA -0.018 4.318 4.340 -0.006 0.000 0.210 146 L C 2.698 179.477 176.870 -0.151 0.000 1.073 146 L CA 2.016 56.781 54.840 -0.126 0.000 0.748 146 L CB -0.845 41.146 42.059 -0.113 0.000 0.891 146 L HN 0.290 nan 8.230 nan 0.000 0.431 147 K N -0.468 119.861 120.400 -0.118 0.000 2.097 147 K HA -0.144 4.173 4.320 -0.006 0.000 0.205 147 K C 2.147 178.702 176.600 -0.074 0.000 1.050 147 K CA 1.172 57.398 56.287 -0.103 0.000 0.938 147 K CB -0.059 32.406 32.500 -0.060 0.000 0.718 147 K HN 0.246 nan 8.250 nan 0.000 0.442 148 I N 1.035 121.563 120.570 -0.071 0.000 2.113 148 I HA -0.289 3.877 4.170 -0.006 0.000 0.238 148 I C 2.548 178.631 176.117 -0.057 0.000 1.070 148 I CA 1.283 62.561 61.300 -0.036 0.000 1.332 148 I CB -0.547 37.381 38.000 -0.120 0.000 1.044 148 I HN 0.250 nan 8.210 nan 0.000 0.402 149 A N 0.980 123.681 122.820 -0.199 0.000 1.884 149 A HA -0.298 4.018 4.320 -0.006 0.000 0.219 149 A C 2.559 180.039 177.584 -0.174 0.000 1.197 149 A CA 2.525 54.360 52.037 -0.337 0.000 0.637 149 A CB -1.160 17.657 19.000 -0.304 0.000 0.827 149 A HN 0.482 nan 8.150 nan 0.000 0.450 150 A N -0.748 122.023 122.820 -0.082 0.000 1.892 150 A HA -0.235 4.081 4.320 -0.006 0.000 0.218 150 A C 2.176 179.796 177.584 0.059 0.000 1.188 150 A CA 2.071 54.086 52.037 -0.037 0.000 0.631 150 A CB -0.515 18.276 19.000 -0.349 0.000 0.822 150 A HN 0.543 nan 8.150 nan 0.000 0.447 151 K N -1.632 118.781 120.400 0.022 0.000 2.026 151 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 151 K C 2.000 178.602 176.600 0.003 0.000 1.048 151 K CA 1.841 58.144 56.287 0.025 0.000 0.929 151 K CB -0.314 32.181 32.500 -0.008 0.000 0.713 151 K HN 0.680 nan 8.250 nan 0.000 0.439 152 H N -1.087 117.920 119.070 -0.105 0.000 2.428 152 H HA -0.054 4.498 4.556 -0.006 0.000 0.296 152 H C 1.610 176.927 175.328 -0.018 0.000 1.062 152 H CA 1.392 57.378 56.048 -0.105 0.000 1.350 152 H CB -0.136 29.480 29.762 -0.243 0.000 1.403 152 H HN 0.281 nan 8.280 nan 0.000 0.533 153 Y N 0.610 120.983 120.300 0.121 0.000 2.263 153 Y HA -0.199 4.348 4.550 -0.005 0.000 0.292 153 Y C 2.449 178.373 175.900 0.039 0.000 1.130 153 Y CA 0.675 58.818 58.100 0.072 0.000 1.179 153 Y CB 0.142 38.634 38.460 0.053 0.000 0.998 153 Y HN 0.248 nan 8.280 nan 0.000 0.532 154 Q N -0.598 119.324 119.800 0.203 0.000 2.079 154 Q HA -0.195 4.142 4.340 -0.006 0.000 0.200 154 Q C 2.058 178.079 176.000 0.035 0.000 0.974 154 Q CA 1.602 57.467 55.803 0.103 0.000 0.840 154 Q CB -0.441 28.368 28.738 0.118 0.000 0.898 154 Q HN 0.480 nan 8.270 nan 0.000 0.430 155 F N 1.673 121.577 119.950 -0.077 0.000 2.043 155 F HA -0.320 4.204 4.527 -0.005 0.000 0.297 155 F C 2.201 177.893 175.800 -0.179 0.000 1.118 155 F CA 1.839 59.746 58.000 -0.155 0.000 1.202 155 F CB -0.518 38.338 39.000 -0.240 0.000 0.965 155 F HN 0.019 nan 8.300 nan 0.000 0.482 156 A N -0.734 121.943 122.820 -0.238 0.000 1.902 156 A HA -0.201 4.115 4.320 -0.006 0.000 0.217 156 A C 2.356 179.704 177.584 -0.393 0.000 1.181 156 A CA 2.016 53.786 52.037 -0.444 0.000 0.623 156 A CB -1.567 17.353 19.000 -0.133 0.000 0.818 156 A HN 0.535 nan 8.150 nan 0.000 0.443 157 S N -0.446 115.195 115.700 -0.099 0.000 2.365 157 S HA -0.111 4.355 4.470 -0.006 0.000 0.225 157 S C 2.024 176.558 174.600 -0.109 0.000 1.039 157 S CA 2.077 60.270 58.200 -0.012 0.000 1.033 157 S CB -0.752 62.432 63.200 -0.027 0.000 0.887 157 S HN 0.724 nan 8.310 nan 0.000 0.447 158 G N -0.028 108.638 108.800 -0.223 0.000 2.448 158 G HA2 0.176 4.133 3.960 -0.006 0.000 0.218 158 G HA3 0.176 4.133 3.960 -0.006 0.000 0.218 158 G C 1.569 176.283 174.900 -0.310 0.000 1.135 158 G CA 0.798 45.766 45.100 -0.221 0.000 0.784 158 G HN 0.703 nan 8.290 nan 0.000 0.543 159 A N 0.443 122.912 122.820 -0.585 0.000 1.898 159 A HA 0.278 4.595 4.320 -0.006 0.000 0.214 159 A C 2.110 179.484 177.584 -0.350 0.000 1.183 159 A CA 0.692 52.340 52.037 -0.648 0.000 0.622 159 A CB -0.439 17.903 19.000 -1.097 0.000 0.824 159 A HN 0.325 nan 8.150 nan 0.000 0.444 160 F N -0.759 119.057 119.950 -0.223 0.000 2.134 160 F HA -0.167 4.357 4.527 -0.006 0.000 0.299 160 F C 2.127 177.888 175.800 -0.065 0.000 1.097 160 F CA 0.943 58.873 58.000 -0.116 0.000 1.264 160 F CB -0.177 38.760 39.000 -0.105 0.000 1.001 160 F HN 0.248 nan 8.300 nan 0.000 0.479 161 L N -0.132 121.152 121.223 0.102 0.000 2.083 161 L HA -0.245 4.092 4.340 -0.006 0.000 0.209 161 L C 2.271 179.157 176.870 0.026 0.000 1.083 161 L CA 1.871 56.736 54.840 0.042 0.000 0.752 161 L CB -0.871 41.188 42.059 0.000 0.000 0.899 161 L HN 0.113 nan 8.230 nan 0.000 0.433 162 H N -0.872 118.154 119.070 -0.073 0.000 2.357 162 H HA -0.111 4.442 4.556 -0.006 0.000 0.301 162 H C 2.157 177.468 175.328 -0.029 0.000 1.082 162 H CA 2.250 58.257 56.048 -0.069 0.000 1.342 162 H CB -0.020 29.667 29.762 -0.125 0.000 1.389 162 H HN 0.377 nan 8.280 nan 0.000 0.511 163 I N 0.415 121.049 120.570 0.106 0.000 2.163 163 I HA -0.298 3.869 4.170 -0.006 0.000 0.243 163 I C 2.584 178.724 176.117 0.039 0.000 1.085 163 I CA 1.614 62.967 61.300 0.088 0.000 1.347 163 I CB -0.416 37.677 38.000 0.155 0.000 1.044 163 I HN 0.290 nan 8.210 nan 0.000 0.408 164 K N 1.426 121.854 120.400 0.046 0.000 2.034 164 K HA -0.286 4.030 4.320 -0.006 0.000 0.214 164 K C 1.976 178.561 176.600 -0.025 0.000 1.051 164 K CA 2.180 58.478 56.287 0.019 0.000 0.931 164 K CB -0.095 32.416 32.500 0.019 0.000 0.715 164 K HN 0.139 nan 8.250 nan 0.000 0.446 165 E N -0.788 119.369 120.200 -0.072 0.000 2.265 165 E HA -0.093 4.253 4.350 -0.006 0.000 0.196 165 E C 1.302 177.835 176.600 -0.112 0.000 0.996 165 E CA 1.379 57.715 56.400 -0.107 0.000 0.832 165 E CB 0.239 29.835 29.700 -0.174 0.000 0.756 165 E HN 0.328 nan 8.360 nan 0.000 0.491 166 T N -1.552 112.935 114.554 -0.111 0.000 2.987 166 T HA 0.009 4.356 4.350 -0.006 0.000 0.248 166 T C 1.782 176.468 174.700 -0.024 0.000 0.997 166 T CA 0.579 62.623 62.100 -0.094 0.000 1.013 166 T CB 0.239 69.013 68.868 -0.155 0.000 1.077 166 T HN 0.064 nan 8.240 nan 0.000 0.483 167 V N 1.939 121.852 119.914 -0.001 0.000 2.278 167 V HA -0.208 3.909 4.120 -0.006 0.000 0.251 167 V C 2.338 178.441 176.094 0.016 0.000 1.062 167 V CA 1.745 64.058 62.300 0.022 0.000 1.038 167 V CB -1.421 30.422 31.823 0.034 0.000 0.646 167 V HN 0.393 nan 8.190 nan 0.000 0.447 168 L N 1.632 122.857 121.223 0.004 0.000 2.017 168 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 168 L C 3.047 179.917 176.870 0.001 0.000 1.073 168 L CA 2.082 56.922 54.840 0.001 0.000 0.745 168 L CB -0.961 41.096 42.059 -0.004 0.000 0.894 168 L HN 0.620 nan 8.230 nan 0.000 0.432 169 S N 0.381 116.080 115.700 -0.003 0.000 2.383 169 S HA -0.202 4.265 4.470 -0.006 0.000 0.229 169 S C 2.055 176.661 174.600 0.009 0.000 1.030 169 S CA 1.058 59.258 58.200 0.000 0.000 1.002 169 S CB -0.488 62.708 63.200 -0.008 0.000 0.829 169 S HN 0.369 nan 8.310 nan 0.000 0.467 170 A N 0.509 123.337 122.820 0.013 0.000 2.119 170 A HA 0.492 4.808 4.320 -0.006 0.000 0.216 170 A C 0.768 178.372 177.584 0.033 0.000 1.152 170 A CA 0.236 52.287 52.037 0.022 0.000 0.708 170 A CB -0.292 18.722 19.000 0.025 0.000 0.805 170 A HN 0.459 nan 8.150 nan 0.000 0.460 171 L N -1.345 119.894 121.223 0.027 0.000 2.332 171 L HA 0.381 4.717 4.340 -0.006 0.000 0.269 171 L C 1.722 178.592 176.870 0.001 0.000 1.016 171 L CA 0.657 55.506 54.840 0.015 0.000 0.809 171 L CB 1.719 43.776 42.059 -0.003 0.000 1.280 171 L HN 0.224 nan 8.230 nan 0.000 0.447 172 S N -0.015 115.677 115.700 -0.015 0.000 2.404 172 S HA 0.205 4.671 4.470 -0.006 0.000 0.223 172 S C 1.089 175.673 174.600 -0.028 0.000 1.040 172 S CA 0.057 58.249 58.200 -0.012 0.000 0.957 172 S CB 0.065 63.262 63.200 -0.004 0.000 0.826 172 S HN 0.495 nan 8.310 nan 0.000 0.491 173 R N 0.965 121.431 120.500 -0.056 0.000 2.531 173 R HA 0.463 4.800 4.340 -0.006 0.000 0.260 173 R C -0.512 175.759 176.300 -0.048 0.000 1.144 173 R CA -0.593 55.472 56.100 -0.058 0.000 1.171 173 R CB 0.299 30.547 30.300 -0.086 0.000 1.199 173 R HN 0.281 nan 8.270 nan 0.000 0.594 174 E N 1.728 121.905 120.200 -0.038 0.000 2.351 174 E HA 0.076 4.423 4.350 -0.006 0.000 0.266 174 E C -2.122 174.456 176.600 -0.037 0.000 1.031 174 E CA -1.283 55.100 56.400 -0.027 0.000 0.911 174 E CB 0.607 30.297 29.700 -0.018 0.000 0.986 174 E HN 0.169 nan 8.360 nan 0.000 0.446 175 P HA 0.022 nan 4.420 nan 0.000 0.274 175 P C -0.719 176.579 177.300 -0.003 0.000 1.264 175 P CA -0.354 62.737 63.100 -0.016 0.000 0.795 175 P CB 0.254 31.963 31.700 0.015 0.000 1.064 176 T N -2.417 112.147 114.554 0.017 0.000 2.813 176 T HA 0.120 4.466 4.350 -0.006 0.000 0.297 176 T C 1.502 176.212 174.700 0.016 0.000 1.036 176 T CA -0.269 61.842 62.100 0.018 0.000 1.044 176 T CB 0.121 69.002 68.868 0.023 0.000 0.993 176 T HN 0.340 nan 8.240 nan 0.000 0.535 177 V N -0.293 119.641 119.914 0.033 0.000 2.332 177 V HA -0.216 3.901 4.120 -0.006 0.000 0.248 177 V C 2.287 178.433 176.094 0.086 0.000 1.055 177 V CA 2.144 64.480 62.300 0.059 0.000 1.038 177 V CB -1.263 30.609 31.823 0.081 0.000 0.651 177 V HN 0.960 nan 8.190 nan 0.000 0.450 178 D N 2.571 123.009 120.400 0.064 0.000 2.133 178 D HA -0.261 4.376 4.640 -0.006 0.000 0.195 178 D C 1.915 178.217 176.300 0.003 0.000 0.997 178 D CA 2.560 56.591 54.000 0.051 0.000 0.840 178 D CB -0.747 39.840 40.800 -0.354 0.000 0.947 178 D HN 0.750 nan 8.370 nan 0.000 0.452 179 I N -1.256 119.263 120.570 -0.085 0.000 3.883 179 I HA 0.182 4.348 4.170 -0.006 0.000 0.326 179 I C 0.322 176.475 176.117 0.059 0.000 1.283 179 I CA -0.513 60.792 61.300 0.007 0.000 1.161 179 I CB -0.188 37.773 38.000 -0.065 0.000 1.012 179 I HN -0.085 nan 8.210 nan 0.000 0.421 180 S N 1.519 117.250 115.700 0.051 0.000 2.573 180 S HA 0.252 4.719 4.470 -0.006 0.000 0.277 180 S C -1.502 173.127 174.600 0.048 0.000 1.346 180 S CA -0.759 57.467 58.200 0.043 0.000 1.034 180 S CB 0.526 63.747 63.200 0.035 0.000 0.879 180 S HN 0.046 nan 8.310 nan 0.000 0.528 181 P HA -0.126 nan 4.420 nan 0.000 0.218 181 P C 1.051 178.363 177.300 0.021 0.000 1.148 181 P CA 1.616 64.732 63.100 0.026 0.000 0.822 181 P CB -0.045 31.662 31.700 0.011 0.000 0.784 182 D N -1.420 118.991 120.400 0.018 0.000 2.091 182 D HA -0.135 4.502 4.640 -0.006 0.000 0.199 182 D C 1.649 177.953 176.300 0.007 0.000 0.980 182 D CA 1.769 55.775 54.000 0.010 0.000 0.831 182 D CB -1.000 39.807 40.800 0.011 0.000 0.987 182 D HN -0.039 nan 8.370 nan 0.000 0.460 183 T N -0.517 114.051 114.554 0.024 0.000 2.720 183 T HA -0.124 4.222 4.350 -0.006 0.000 0.268 183 T C 1.973 176.665 174.700 -0.013 0.000 1.037 183 T CA 1.277 63.392 62.100 0.025 0.000 1.144 183 T CB -0.467 68.463 68.868 0.104 0.000 0.864 183 T HN 0.029 nan 8.240 nan 0.000 0.444 184 V N 0.890 120.814 119.914 0.018 0.000 2.591 184 V HA 0.053 4.169 4.120 -0.006 0.000 0.249 184 V C 2.687 178.756 176.094 -0.042 0.000 1.053 184 V CA 1.642 63.931 62.300 -0.018 0.000 1.068 184 V CB -0.853 31.061 31.823 0.151 0.000 0.689 184 V HN 0.594 nan 8.190 nan 0.000 0.462 185 G N -0.801 107.992 108.800 -0.012 0.000 2.418 185 G HA2 -0.246 3.711 3.960 -0.006 0.000 0.217 185 G HA3 -0.246 3.711 3.960 -0.006 0.000 0.217 185 G C 1.677 176.547 174.900 -0.051 0.000 1.158 185 G CA 1.589 46.678 45.100 -0.019 0.000 0.771 185 G HN 0.456 nan 8.290 nan 0.000 0.545 186 T N 1.301 115.816 114.554 -0.066 0.000 2.737 186 T HA -0.010 4.337 4.350 -0.006 0.000 0.265 186 T C 2.459 177.084 174.700 -0.126 0.000 1.038 186 T CA 0.869 62.922 62.100 -0.077 0.000 1.144 186 T CB -0.246 68.586 68.868 -0.061 0.000 0.866 186 T HN 0.153 nan 8.240 nan 0.000 0.434 187 L N 0.934 122.018 121.223 -0.232 0.000 2.043 187 L HA -0.183 4.153 4.340 -0.006 0.000 0.212 187 L C 2.853 179.608 176.870 -0.192 0.000 1.075 187 L CA 1.273 55.879 54.840 -0.390 0.000 0.752 187 L CB -0.765 40.652 42.059 -1.070 0.000 0.891 187 L HN 0.289 nan 8.230 nan 0.000 0.432 188 S N 0.080 115.728 115.700 -0.086 0.000 2.365 188 S HA -0.227 4.239 4.470 -0.006 0.000 0.225 188 S C 1.916 176.496 174.600 -0.033 0.000 1.039 188 S CA 1.699 59.945 58.200 0.076 0.000 1.033 188 S CB -0.251 62.977 63.200 0.047 0.000 0.887 188 S HN 0.282 nan 8.310 nan 0.000 0.447 189 L N 1.731 122.902 121.223 -0.088 0.000 2.056 189 L HA 0.099 4.435 4.340 -0.006 0.000 0.207 189 L C 2.092 178.855 176.870 -0.179 0.000 1.078 189 L CA 1.594 56.344 54.840 -0.149 0.000 0.749 189 L CB -0.758 41.241 42.059 -0.101 0.000 0.901 189 L HN 0.428 nan 8.230 nan 0.000 0.433 190 I N -1.204 119.297 120.570 -0.115 0.000 2.151 190 I HA -0.357 3.809 4.170 -0.006 0.000 0.243 190 I C 2.323 178.354 176.117 -0.142 0.000 1.080 190 I CA 1.280 62.517 61.300 -0.104 0.000 1.339 190 I CB -0.427 37.550 38.000 -0.038 0.000 1.039 190 I HN 0.299 nan 8.210 nan 0.000 0.409 191 M N -0.258 119.308 119.600 -0.056 0.000 2.159 191 M HA -0.163 4.313 4.480 -0.006 0.000 0.263 191 M C 2.360 178.580 176.300 -0.133 0.000 1.063 191 M CA 1.568 56.856 55.300 -0.019 0.000 1.110 191 M CB -1.261 31.458 32.600 0.199 0.000 1.374 191 M HN 0.229 nan 8.290 nan 0.000 0.411 192 L N 0.600 121.704 121.223 -0.198 0.000 2.046 192 L HA -0.077 4.260 4.340 -0.006 0.000 0.208 192 L C 2.530 179.135 176.870 -0.442 0.000 1.077 192 L CA 1.879 56.518 54.840 -0.334 0.000 0.747 192 L CB -0.885 40.869 42.059 -0.508 0.000 0.896 192 L HN 0.269 nan 8.230 nan 0.000 0.432 193 A N -1.321 121.191 122.820 -0.512 0.000 1.908 193 A HA -0.284 4.032 4.320 -0.006 0.000 0.218 193 A C 2.214 179.471 177.584 -0.545 0.000 1.181 193 A CA 2.001 53.635 52.037 -0.671 0.000 0.627 193 A CB -0.545 17.732 19.000 -1.204 0.000 0.818 193 A HN 0.628 nan 8.150 nan 0.000 0.445 194 Q N -1.044 118.517 119.800 -0.399 0.000 2.187 194 Q HA 0.047 4.383 4.340 -0.006 0.000 0.199 194 Q C 2.396 178.274 176.000 -0.203 0.000 0.957 194 Q CA 0.905 56.553 55.803 -0.259 0.000 0.857 194 Q CB -0.280 28.054 28.738 -0.674 0.000 0.929 194 Q HN 0.696 nan 8.270 nan 0.000 0.453 195 A N 0.784 123.523 122.820 -0.135 0.000 1.873 195 A HA -0.264 4.052 4.320 -0.006 0.000 0.215 195 A C 2.038 179.796 177.584 0.290 0.000 1.186 195 A CA 1.600 53.741 52.037 0.173 0.000 0.616 195 A CB -0.561 18.563 19.000 0.207 0.000 0.823 195 A HN 0.227 nan 8.150 nan 0.000 0.442 196 Q N 0.094 120.043 119.800 0.249 0.000 2.077 196 Q HA -0.242 4.094 4.340 -0.006 0.000 0.206 196 Q C 1.933 178.153 176.000 0.366 0.000 0.989 196 Q CA 2.444 58.459 55.803 0.353 0.000 0.853 196 Q CB -0.413 28.518 28.738 0.321 0.000 0.907 196 Q HN 0.789 nan 8.270 nan 0.000 0.418 197 E N -1.245 119.137 120.200 0.304 0.000 2.204 197 E HA -0.138 4.209 4.350 -0.006 0.000 0.195 197 E C 1.697 178.557 176.600 0.434 0.000 0.990 197 E CA 1.123 57.765 56.400 0.403 0.000 0.821 197 E CB 0.117 30.093 29.700 0.460 0.000 0.750 197 E HN 0.290 nan 8.360 nan 0.000 0.477 198 V N 0.458 120.557 119.914 0.307 0.000 2.358 198 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 198 V C 1.937 178.039 176.094 0.013 0.000 1.047 198 V CA 1.730 64.106 62.300 0.126 0.000 1.035 198 V CB -0.662 31.174 31.823 0.021 0.000 0.658 198 V HN 0.303 nan 8.190 nan 0.000 0.452 199 F N -0.291 119.759 119.950 0.168 0.000 2.161 199 F HA -0.233 4.291 4.527 -0.005 0.000 0.300 199 F C 2.188 178.068 175.800 0.134 0.000 1.089 199 F CA 2.362 60.440 58.000 0.129 0.000 1.282 199 F CB -0.620 38.452 39.000 0.120 0.000 1.010 199 F HN 0.229 nan 8.300 nan 0.000 0.485 200 F N 0.497 120.576 119.950 0.215 0.000 2.146 200 F HA -0.135 4.389 4.527 -0.006 0.000 0.298 200 F C 1.857 177.698 175.800 0.068 0.000 1.096 200 F CA 1.460 59.528 58.000 0.113 0.000 1.275 200 F CB -0.554 38.511 39.000 0.109 0.000 1.008 200 F HN -0.145 nan 8.300 nan 0.000 0.480 201 L N 0.390 121.602 121.223 -0.018 0.000 2.056 201 L HA -0.182 4.154 4.340 -0.006 0.000 0.207 201 L C 2.524 179.299 176.870 -0.158 0.000 1.078 201 L CA 1.613 56.349 54.840 -0.174 0.000 0.749 201 L CB -0.776 41.321 42.059 0.064 0.000 0.901 201 L HN 0.128 nan 8.230 nan 0.000 0.433 202 K N 0.966 121.319 120.400 -0.078 0.000 2.063 202 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 202 K C 1.985 178.548 176.600 -0.062 0.000 1.048 202 K CA 1.853 58.101 56.287 -0.065 0.000 0.928 202 K CB -0.400 32.066 32.500 -0.056 0.000 0.713 202 K HN 0.218 nan 8.250 nan 0.000 0.442 203 A N -0.290 122.495 122.820 -0.059 0.000 1.898 203 A HA -0.105 4.212 4.320 -0.006 0.000 0.216 203 A C 2.273 179.762 177.584 -0.158 0.000 1.181 203 A CA 2.120 54.115 52.037 -0.071 0.000 0.620 203 A CB -1.109 17.867 19.000 -0.039 0.000 0.819 203 A HN 0.474 nan 8.150 nan 0.000 0.442 204 T N -0.735 113.634 114.554 -0.308 0.000 2.746 204 T HA -0.142 4.204 4.350 -0.006 0.000 0.267 204 T C 2.097 176.705 174.700 -0.154 0.000 1.039 204 T CA 1.492 63.407 62.100 -0.308 0.000 1.142 204 T CB -0.202 68.352 68.868 -0.525 0.000 0.866 204 T HN 0.474 nan 8.240 nan 0.000 0.444 205 R N 0.814 121.232 120.500 -0.136 0.000 2.066 205 R HA -0.081 4.256 4.340 -0.006 0.000 0.232 205 R C 1.271 177.542 176.300 -0.048 0.000 1.131 205 R CA 1.430 57.484 56.100 -0.077 0.000 0.955 205 R CB -0.210 30.050 30.300 -0.067 0.000 0.851 205 R HN 0.227 nan 8.270 nan 0.000 0.432 206 D N 1.493 121.865 120.400 -0.046 0.000 2.358 206 D HA -0.049 4.587 4.640 -0.006 0.000 0.241 206 D C -0.239 176.049 176.300 -0.020 0.000 1.094 206 D CA 0.514 54.499 54.000 -0.025 0.000 0.907 206 D CB -0.082 40.709 40.800 -0.016 0.000 0.893 206 D HN 0.081 nan 8.370 nan 0.000 0.528 207 K N 0.108 120.493 120.400 -0.025 0.000 3.834 207 K HA -0.250 4.066 4.320 -0.006 0.000 0.276 207 K C 0.292 176.886 176.600 -0.009 0.000 0.850 207 K CA 0.547 56.828 56.287 -0.010 0.000 0.704 207 K CB -1.809 30.695 32.500 0.008 0.000 1.644 207 K HN 0.381 nan 8.250 nan 0.000 0.440 208 M N 0.577 120.163 119.600 -0.025 0.000 1.921 208 M HA 0.101 4.578 4.480 -0.006 0.000 0.243 208 M C 0.875 177.171 176.300 -0.006 0.000 1.280 208 M CA -0.024 55.268 55.300 -0.014 0.000 0.988 208 M CB 0.349 32.940 32.600 -0.015 0.000 1.336 208 M HN 0.023 nan 8.290 nan 0.000 0.496 209 K N 1.723 122.123 120.400 0.000 0.000 2.402 209 K HA -0.037 4.280 4.320 -0.006 0.000 0.285 209 K C 0.227 176.835 176.600 0.014 0.000 1.054 209 K CA -0.117 56.175 56.287 0.010 0.000 1.001 209 K CB 0.255 32.760 32.500 0.008 0.000 0.946 209 K HN 0.521 nan 8.250 nan 0.000 0.473 210 D N 2.805 123.231 120.400 0.042 0.000 2.220 210 D HA -0.259 4.377 4.640 -0.006 0.000 0.198 210 D C 1.587 177.929 176.300 0.071 0.000 1.001 210 D CA 1.567 55.622 54.000 0.092 0.000 0.875 210 D CB 0.173 41.052 40.800 0.132 0.000 0.921 210 D HN 0.682 nan 8.370 nan 0.000 0.454 211 A N 1.095 123.940 122.820 0.041 0.000 1.902 211 A HA -0.167 4.149 4.320 -0.006 0.000 0.217 211 A C 2.182 179.785 177.584 0.032 0.000 1.181 211 A CA 0.900 52.957 52.037 0.034 0.000 0.623 211 A CB -0.317 18.693 19.000 0.017 0.000 0.818 211 A HN 0.111 nan 8.150 nan 0.000 0.443 212 I N -0.114 120.468 120.570 0.020 0.000 2.286 212 I HA -0.148 4.019 4.170 -0.006 0.000 0.245 212 I C 2.366 178.498 176.117 0.026 0.000 1.104 212 I CA 0.957 62.267 61.300 0.018 0.000 1.397 212 I CB -1.123 36.883 38.000 0.010 0.000 1.072 212 I HN 0.294 nan 8.210 nan 0.000 0.417 213 I N 0.802 121.367 120.570 -0.008 0.000 2.315 213 I HA -0.242 3.925 4.170 -0.006 0.000 0.248 213 I C 2.650 178.810 176.117 0.072 0.000 1.117 213 I CA 1.137 62.411 61.300 -0.044 0.000 1.404 213 I CB -0.332 37.475 38.000 -0.323 0.000 1.071 213 I HN 0.104 nan 8.210 nan 0.000 0.419 214 A N 0.798 123.674 122.820 0.094 0.000 1.898 214 A HA -0.194 4.122 4.320 -0.006 0.000 0.216 214 A C 2.315 179.955 177.584 0.093 0.000 1.181 214 A CA 1.410 53.535 52.037 0.146 0.000 0.620 214 A CB -0.374 18.716 19.000 0.150 0.000 0.819 214 A HN 0.279 nan 8.150 nan 0.000 0.442 215 K N -0.346 120.092 120.400 0.063 0.000 2.057 215 K HA -0.075 4.242 4.320 -0.006 0.000 0.207 215 K C 1.825 178.445 176.600 0.034 0.000 1.049 215 K CA 1.453 57.760 56.287 0.034 0.000 0.931 215 K CB -0.399 32.112 32.500 0.020 0.000 0.714 215 K HN 0.497 nan 8.250 nan 0.000 0.440 216 L N 0.202 121.471 121.223 0.076 0.000 2.109 216 L HA -0.108 4.228 4.340 -0.006 0.000 0.207 216 L C 2.577 179.513 176.870 0.109 0.000 1.086 216 L CA 0.935 55.843 54.840 0.113 0.000 0.760 216 L CB -0.577 41.599 42.059 0.195 0.000 0.910 216 L HN 0.152 nan 8.230 nan 0.000 0.437 217 A N 0.295 123.173 122.820 0.097 0.000 1.972 217 A HA -0.238 4.079 4.320 -0.006 0.000 0.219 217 A C 2.088 179.637 177.584 -0.059 0.000 1.169 217 A CA 2.063 54.039 52.037 -0.101 0.000 0.635 217 A CB -0.639 18.245 19.000 -0.192 0.000 0.810 217 A HN 0.435 nan 8.150 nan 0.000 0.446 218 N N -0.774 117.916 118.700 -0.017 0.000 2.188 218 N HA -0.155 4.581 4.740 -0.006 0.000 0.184 218 N C 1.846 177.315 175.510 -0.070 0.000 1.018 218 N CA 1.622 54.654 53.050 -0.029 0.000 0.858 218 N CB -0.230 38.252 38.487 -0.010 0.000 0.989 218 N HN 0.463 nan 8.380 nan 0.000 0.426 219 Q N 0.177 119.918 119.800 -0.098 0.000 2.123 219 Q HA 0.201 4.537 4.340 -0.006 0.000 0.199 219 Q C 1.819 177.650 176.000 -0.281 0.000 0.966 219 Q CA 1.554 57.212 55.803 -0.241 0.000 0.845 219 Q CB -0.613 27.993 28.738 -0.219 0.000 0.907 219 Q HN 0.349 nan 8.270 nan 0.000 0.439 220 A N 0.578 123.358 122.820 -0.066 0.000 1.883 220 A HA -0.126 4.190 4.320 -0.006 0.000 0.217 220 A C 2.322 179.990 177.584 0.140 0.000 1.186 220 A CA 2.149 54.218 52.037 0.053 0.000 0.624 220 A CB -1.329 17.744 19.000 0.122 0.000 0.822 220 A HN 0.515 nan 8.150 nan 0.000 0.444 221 A N -0.166 122.727 122.820 0.120 0.000 1.917 221 A HA -0.260 4.057 4.320 -0.006 0.000 0.219 221 A C 1.815 179.565 177.584 0.278 0.000 1.182 221 A CA 2.238 54.398 52.037 0.204 0.000 0.633 221 A CB -0.755 18.241 19.000 -0.007 0.000 0.819 221 A HN 0.475 nan 8.150 nan 0.000 0.448 222 D N -1.559 118.866 120.400 0.042 0.000 2.117 222 D HA -0.136 4.500 4.640 -0.006 0.000 0.197 222 D C 1.742 178.021 176.300 -0.035 0.000 0.987 222 D CA 1.378 55.350 54.000 -0.047 0.000 0.829 222 D CB -0.365 40.294 40.800 -0.234 0.000 0.961 222 D HN 0.717 nan 8.370 nan 0.000 0.460 223 Y N -0.935 119.335 120.300 -0.050 0.000 2.200 223 Y HA -0.111 4.435 4.550 -0.006 0.000 0.290 223 Y C 2.244 178.050 175.900 -0.156 0.000 1.137 223 Y CA 0.248 58.255 58.100 -0.154 0.000 1.163 223 Y CB -0.215 38.085 38.460 -0.266 0.000 0.988 223 Y HN -0.051 nan 8.280 nan 0.000 0.518 224 F N -0.489 119.552 119.950 0.152 0.000 2.234 224 F HA -0.132 4.391 4.527 -0.006 0.000 0.299 224 F C 2.456 178.251 175.800 -0.008 0.000 1.087 224 F CA 0.829 58.881 58.000 0.087 0.000 1.340 224 F CB -0.598 38.470 39.000 0.114 0.000 1.031 224 F HN 0.018 nan 8.300 nan 0.000 0.500 225 G N -0.151 108.665 108.800 0.026 0.000 2.414 225 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.215 225 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.215 225 G C 1.208 175.688 174.900 -0.701 0.000 1.188 225 G CA 1.133 45.816 45.100 -0.695 0.000 0.783 225 G HN 0.186 nan 8.290 nan 0.000 0.537 226 D N 0.993 121.204 120.400 -0.315 0.000 2.144 226 D HA -0.006 4.630 4.640 -0.006 0.000 0.199 226 D C 2.792 178.979 176.300 -0.187 0.000 0.984 226 D CA 1.176 55.037 54.000 -0.233 0.000 0.834 226 D CB -0.464 40.285 40.800 -0.083 0.000 0.955 226 D HN 0.297 nan 8.370 nan 0.000 0.465 227 A N 0.957 123.715 122.820 -0.102 0.000 1.877 227 A HA -0.169 4.148 4.320 -0.006 0.000 0.216 227 A C 2.091 179.686 177.584 0.019 0.000 1.186 227 A CA 1.631 53.650 52.037 -0.029 0.000 0.620 227 A CB -1.171 17.841 19.000 0.020 0.000 0.822 227 A HN 0.380 nan 8.150 nan 0.000 0.443 228 F N 0.365 120.288 119.950 -0.046 0.000 2.216 228 F HA -0.003 4.520 4.527 -0.006 0.000 0.300 228 F C 1.681 177.568 175.800 0.144 0.000 1.085 228 F CA 1.675 59.648 58.000 -0.044 0.000 1.326 228 F CB -0.582 38.174 39.000 -0.407 0.000 1.027 228 F HN 0.067 nan 8.300 nan 0.000 0.497 229 K N 0.191 120.400 120.400 -0.319 0.000 2.211 229 K HA -0.103 4.214 4.320 -0.006 0.000 0.203 229 K C 2.061 178.658 176.600 -0.005 0.000 1.050 229 K CA 1.356 57.533 56.287 -0.184 0.000 0.945 229 K CB -0.237 32.044 32.500 -0.365 0.000 0.732 229 K HN 0.486 nan 8.250 nan 0.000 0.451 230 Q N -0.784 119.015 119.800 -0.002 0.000 2.297 230 Q HA -0.072 4.265 4.340 -0.006 0.000 0.204 230 Q C 1.552 177.591 176.000 0.066 0.000 0.962 230 Q CA 0.777 56.600 55.803 0.033 0.000 0.879 230 Q CB 0.253 28.992 28.738 0.002 0.000 0.947 230 Q HN 0.347 nan 8.270 nan 0.000 0.462 231 C N -0.125 119.255 119.300 0.133 0.000 2.799 231 C HA 0.072 4.529 4.460 -0.006 0.000 0.267 231 C C 2.248 177.185 174.990 -0.088 0.000 1.257 231 C CA -0.372 58.711 59.018 0.108 0.000 1.702 231 C CB -0.375 27.552 27.740 0.313 0.000 1.934 231 C HN 0.524 nan 8.230 nan 0.000 0.594 232 Q N 0.191 119.931 119.800 -0.101 0.000 2.096 232 Q HA -0.172 4.165 4.340 -0.006 0.000 0.204 232 Q C 0.602 176.209 176.000 -0.655 0.000 0.982 232 Q CA 1.859 57.359 55.803 -0.505 0.000 0.850 232 Q CB -0.005 28.491 28.738 -0.402 0.000 0.901 232 Q HN 0.831 nan 8.270 nan 0.000 0.422 233 Y N -0.616 119.612 120.300 -0.119 0.000 2.636 233 Y HA 0.269 4.815 4.550 -0.006 0.000 0.260 233 Y C -0.312 175.534 175.900 -0.091 0.000 1.177 233 Y CA -0.497 57.542 58.100 -0.101 0.000 1.209 233 Y CB 0.794 39.220 38.460 -0.057 0.000 1.166 233 Y HN -0.234 nan 8.280 nan 0.000 0.531 234 K N 0.267 120.658 120.400 -0.014 0.000 2.328 234 K HA 0.289 4.605 4.320 -0.006 0.000 0.246 234 K C -0.855 175.704 176.600 -0.067 0.000 0.955 234 K CA -0.547 55.729 56.287 -0.019 0.000 0.817 234 K CB 2.203 34.697 32.500 -0.010 0.000 1.208 234 K HN -0.059 nan 8.250 nan 0.000 0.432 235 D N 0.170 120.543 120.400 -0.044 0.000 2.740 235 D HA 0.135 4.771 4.640 -0.006 0.000 0.301 235 D C 0.215 176.493 176.300 -0.037 0.000 1.408 235 D CA 0.180 54.150 54.000 -0.050 0.000 0.808 235 D CB 0.609 41.387 40.800 -0.037 0.000 1.128 235 D HN 0.397 nan 8.370 nan 0.000 0.465 236 T N -0.257 114.269 114.554 -0.047 0.000 2.732 236 T HA 0.052 4.398 4.350 -0.006 0.000 0.261 236 T C 1.140 175.738 174.700 -0.171 0.000 1.040 236 T CA 0.606 62.679 62.100 -0.045 0.000 1.145 236 T CB 0.092 68.943 68.868 -0.028 0.000 0.866 236 T HN 0.159 nan 8.240 nan 0.000 0.427 237 L N 1.563 122.618 121.223 -0.280 0.000 2.466 237 L HA 0.292 4.629 4.340 -0.006 0.000 0.257 237 L C -2.137 174.580 176.870 -0.254 0.000 1.189 237 L CA -2.234 52.311 54.840 -0.492 0.000 0.813 237 L CB -0.248 41.574 42.059 -0.395 0.000 1.118 237 L HN 0.006 nan 8.230 nan 0.000 0.471 238 P HA 0.005 nan 4.420 nan 0.000 0.269 238 P C -0.142 177.141 177.300 -0.029 0.000 1.215 238 P CA -0.301 62.770 63.100 -0.048 0.000 0.780 238 P CB 0.384 32.093 31.700 0.014 0.000 0.898 239 K N 1.190 121.598 120.400 0.015 0.000 2.362 239 K HA -0.143 4.174 4.320 -0.006 0.000 0.200 239 K C 0.596 177.198 176.600 0.003 0.000 1.046 239 K CA 1.462 57.763 56.287 0.023 0.000 0.952 239 K CB -0.248 32.284 32.500 0.054 0.000 0.753 239 K HN 0.271 nan 8.250 nan 0.000 0.466 240 E N 1.164 121.365 120.200 0.003 0.000 2.285 240 E HA -0.045 4.301 4.350 -0.006 0.000 0.194 240 E C 1.849 178.332 176.600 -0.196 0.000 0.997 240 E CA 0.469 56.818 56.400 -0.086 0.000 0.845 240 E CB -0.053 29.686 29.700 0.065 0.000 0.782 240 E HN 0.051 nan 8.360 nan 0.000 0.491 241 V N 0.731 120.584 119.914 -0.101 0.000 2.270 241 V HA -0.231 3.886 4.120 -0.006 0.000 0.245 241 V C 1.889 177.905 176.094 -0.129 0.000 1.043 241 V CA 1.725 63.967 62.300 -0.098 0.000 1.014 241 V CB -0.463 31.319 31.823 -0.069 0.000 0.645 241 V HN 0.240 nan 8.190 nan 0.000 0.447 242 F N 2.555 122.381 119.950 -0.207 0.000 2.046 242 F HA -0.102 4.421 4.527 -0.006 0.000 0.297 242 F C 0.075 175.653 175.800 -0.370 0.000 1.123 242 F CA 2.198 60.073 58.000 -0.208 0.000 1.199 242 F CB -1.607 37.299 39.000 -0.156 0.000 0.972 242 F HN 0.220 nan 8.300 nan 0.000 0.474 243 P HA -0.130 nan 4.420 nan 0.000 0.218 243 P C 2.070 178.761 177.300 -1.015 0.000 1.149 243 P CA 1.703 64.296 63.100 -0.846 0.000 0.817 243 P CB -0.213 31.030 31.700 -0.761 0.000 0.785 244 V N 0.405 119.879 119.914 -0.734 0.000 2.343 244 V HA -0.218 3.898 4.120 -0.006 0.000 0.247 244 V C 2.804 178.558 176.094 -0.567 0.000 1.051 244 V CA 1.578 63.556 62.300 -0.536 0.000 1.036 244 V CB -1.216 30.415 31.823 -0.321 0.000 0.654 244 V HN 0.015 nan 8.190 nan 0.000 0.451 245 L N 0.027 120.956 121.223 -0.490 0.000 2.046 245 L HA -0.141 4.196 4.340 -0.006 0.000 0.208 245 L C 2.783 179.389 176.870 -0.439 0.000 1.077 245 L CA 1.535 56.173 54.840 -0.336 0.000 0.747 245 L CB -0.918 41.084 42.059 -0.094 0.000 0.896 245 L HN 0.355 nan 8.230 nan 0.000 0.432 246 A N 0.274 122.533 122.820 -0.935 0.000 1.883 246 A HA -0.229 4.088 4.320 -0.006 0.000 0.217 246 A C 2.534 179.652 177.584 -0.777 0.000 1.186 246 A CA 2.085 53.369 52.037 -1.255 0.000 0.624 246 A CB -0.768 17.252 19.000 -1.635 0.000 0.822 246 A HN 0.418 nan 8.150 nan 0.000 0.444 247 A N -0.699 121.550 122.820 -0.953 0.000 1.873 247 A HA -0.102 4.215 4.320 -0.006 0.000 0.215 247 A C 2.086 179.421 177.584 -0.416 0.000 1.186 247 A CA 2.114 53.796 52.037 -0.592 0.000 0.616 247 A CB -0.446 18.217 19.000 -0.562 0.000 0.823 247 A HN 0.423 nan 8.150 nan 0.000 0.442 248 K N -0.912 119.141 120.400 -0.578 0.000 2.063 248 K HA -0.212 4.104 4.320 -0.006 0.000 0.208 248 K C 1.932 178.228 176.600 -0.506 0.000 1.048 248 K CA 1.807 57.632 56.287 -0.770 0.000 0.928 248 K CB -0.488 31.040 32.500 -1.622 0.000 0.713 248 K HN 0.711 nan 8.250 nan 0.000 0.442 249 H N -0.432 118.427 119.070 -0.353 0.000 2.289 249 H HA -0.197 4.356 4.556 -0.006 0.000 0.294 249 H C 1.688 176.988 175.328 -0.047 0.000 1.095 249 H CA 2.346 58.384 56.048 -0.017 0.000 1.256 249 H CB -0.590 29.296 29.762 0.206 0.000 1.359 249 H HN 0.273 nan 8.280 nan 0.000 0.487 250 C N -0.451 118.731 119.300 -0.196 0.000 2.467 250 C HA 0.067 4.523 4.460 -0.006 0.000 0.279 250 C C 3.022 177.911 174.990 -0.167 0.000 1.347 250 C CA 0.516 59.406 59.018 -0.214 0.000 1.748 250 C CB -0.925 26.761 27.740 -0.089 0.000 1.977 250 C HN 0.578 nan 8.230 nan 0.000 0.501 251 I N 0.377 120.854 120.570 -0.154 0.000 2.226 251 I HA -0.226 3.940 4.170 -0.006 0.000 0.245 251 I C 2.539 178.595 176.117 -0.102 0.000 1.100 251 I CA 1.374 62.624 61.300 -0.083 0.000 1.374 251 I CB -0.272 37.646 38.000 -0.138 0.000 1.057 251 I HN 0.261 nan 8.210 nan 0.000 0.413 252 M N -0.362 119.127 119.600 -0.184 0.000 2.200 252 M HA -0.172 4.304 4.480 -0.006 0.000 0.265 252 M C 2.242 178.456 176.300 -0.144 0.000 1.066 252 M CA 1.619 56.802 55.300 -0.196 0.000 1.127 252 M CB -1.023 31.516 32.600 -0.102 0.000 1.379 252 M HN 0.312 nan 8.290 nan 0.000 0.420 253 Q N -0.407 119.286 119.800 -0.178 0.000 2.119 253 Q HA -0.076 4.261 4.340 -0.006 0.000 0.201 253 Q C 2.161 178.089 176.000 -0.119 0.000 0.972 253 Q CA 1.599 57.300 55.803 -0.171 0.000 0.847 253 Q CB -0.178 28.396 28.738 -0.273 0.000 0.903 253 Q HN 0.549 nan 8.270 nan 0.000 0.433 254 A N 1.452 124.218 122.820 -0.090 0.000 1.898 254 A HA -0.179 4.138 4.320 -0.006 0.000 0.216 254 A C 1.796 179.520 177.584 0.233 0.000 1.181 254 A CA 1.260 53.291 52.037 -0.011 0.000 0.620 254 A CB -0.390 18.597 19.000 -0.022 0.000 0.819 254 A HN 0.278 nan 8.150 nan 0.000 0.442 255 N N 0.533 119.411 118.700 0.296 0.000 2.120 255 N HA -0.127 4.609 4.740 -0.006 0.000 0.188 255 N C 1.952 177.709 175.510 0.411 0.000 1.024 255 N CA 1.486 54.785 53.050 0.414 0.000 0.852 255 N CB -0.520 37.993 38.487 0.045 0.000 1.003 255 N HN 0.461 nan 8.380 nan 0.000 0.424 256 A N 1.782 124.713 122.820 0.186 0.000 1.883 256 A HA -0.160 4.157 4.320 -0.006 0.000 0.217 256 A C 2.118 179.812 177.584 0.184 0.000 1.186 256 A CA 1.345 53.481 52.037 0.164 0.000 0.624 256 A CB -0.371 18.664 19.000 0.059 0.000 0.822 256 A HN 0.172 nan 8.150 nan 0.000 0.444 257 E N -1.402 118.883 120.200 0.141 0.000 2.072 257 E HA -0.169 4.177 4.350 -0.006 0.000 0.191 257 E C 1.852 178.543 176.600 0.153 0.000 0.985 257 E CA 1.347 57.822 56.400 0.124 0.000 0.801 257 E CB -0.511 29.227 29.700 0.065 0.000 0.750 257 E HN 0.789 nan 8.360 nan 0.000 0.452 258 Y N 1.611 121.959 120.300 0.080 0.000 2.128 258 Y HA -0.246 4.300 4.550 -0.006 0.000 0.284 258 Y C 2.345 178.225 175.900 -0.033 0.000 1.154 258 Y CA 1.912 60.032 58.100 0.033 0.000 1.149 258 Y CB -0.288 38.242 38.460 0.117 0.000 0.976 258 Y HN 0.170 nan 8.280 nan 0.000 0.505 259 H N -1.047 118.075 119.070 0.087 0.000 2.428 259 H HA -0.113 4.440 4.556 -0.006 0.000 0.296 259 H C 2.020 177.325 175.328 -0.038 0.000 1.062 259 H CA 1.543 57.580 56.048 -0.018 0.000 1.350 259 H CB -0.098 29.744 29.762 0.134 0.000 1.403 259 H HN 0.374 nan 8.280 nan 0.000 0.533 260 Q N 1.041 120.903 119.800 0.102 0.000 2.167 260 Q HA -0.098 4.238 4.340 -0.006 0.000 0.202 260 Q C 2.435 178.430 176.000 -0.008 0.000 0.970 260 Q CA 1.414 57.248 55.803 0.051 0.000 0.855 260 Q CB -0.019 28.757 28.738 0.064 0.000 0.911 260 Q HN 0.374 nan 8.270 nan 0.000 0.438 261 S N -1.261 114.411 115.700 -0.047 0.000 2.489 261 S HA -0.018 4.448 4.470 -0.006 0.000 0.228 261 S C 1.775 176.306 174.600 -0.115 0.000 0.995 261 S CA 0.525 58.684 58.200 -0.068 0.000 0.934 261 S CB -0.256 62.914 63.200 -0.051 0.000 0.771 261 S HN 0.445 nan 8.310 nan 0.000 0.522 262 I N 0.590 121.056 120.570 -0.174 0.000 2.406 262 I HA -0.018 4.148 4.170 -0.006 0.000 0.249 262 I C 2.366 178.436 176.117 -0.077 0.000 1.122 262 I CA 0.594 61.806 61.300 -0.147 0.000 1.431 262 I CB -0.313 37.568 38.000 -0.198 0.000 1.087 262 I HN 0.302 nan 8.210 nan 0.000 0.424 263 L N 1.472 122.664 121.223 -0.052 0.000 1.970 263 L HA -0.192 4.144 4.340 -0.006 0.000 0.212 263 L C 2.647 179.473 176.870 -0.073 0.000 1.071 263 L CA 2.313 57.128 54.840 -0.041 0.000 0.751 263 L CB -0.903 41.147 42.059 -0.016 0.000 0.889 263 L HN 0.203 nan 8.230 nan 0.000 0.432 264 A N -0.540 122.233 122.820 -0.078 0.000 1.903 264 A HA -0.355 3.961 4.320 -0.006 0.000 0.219 264 A C 2.492 179.961 177.584 -0.191 0.000 1.191 264 A CA 2.496 54.463 52.037 -0.116 0.000 0.638 264 A CB -0.848 18.103 19.000 -0.081 0.000 0.823 264 A HN 0.564 nan 8.150 nan 0.000 0.451 265 K N -0.756 119.556 120.400 -0.146 0.000 2.032 265 K HA -0.233 4.083 4.320 -0.006 0.000 0.209 265 K C 2.323 178.795 176.600 -0.212 0.000 1.048 265 K CA 1.853 58.041 56.287 -0.165 0.000 0.927 265 K CB -0.246 32.254 32.500 -0.000 0.000 0.712 265 K HN 0.676 nan 8.250 nan 0.000 0.441 266 Q N 0.074 119.800 119.800 -0.124 0.000 2.197 266 Q HA -0.205 4.132 4.340 -0.006 0.000 0.207 266 Q C 1.619 177.533 176.000 -0.143 0.000 0.984 266 Q CA 1.533 57.277 55.803 -0.099 0.000 0.869 266 Q CB 0.022 28.725 28.738 -0.059 0.000 0.906 266 Q HN 0.436 nan 8.270 nan 0.000 0.426 267 Q N 0.038 119.728 119.800 -0.183 0.000 2.365 267 Q HA 0.043 4.379 4.340 -0.006 0.000 0.203 267 Q C -0.394 175.414 176.000 -0.320 0.000 0.929 267 Q CA 0.033 55.720 55.803 -0.193 0.000 0.948 267 Q CB 0.379 29.029 28.738 -0.148 0.000 1.043 267 Q HN 0.188 nan 8.270 nan 0.000 0.505 268 K N 0.081 120.157 120.400 -0.541 0.000 3.230 268 K HA -0.185 4.131 4.320 -0.006 0.000 0.285 268 K C -0.693 175.254 176.600 -1.089 0.000 1.196 268 K CA 0.669 56.323 56.287 -1.054 0.000 0.838 268 K CB -1.221 30.941 32.500 -0.563 0.000 1.262 268 K HN 0.060 nan 8.250 nan 0.000 0.492 269 K N 0.500 120.463 120.400 -0.728 0.000 2.360 269 K HA 0.261 4.577 4.320 -0.006 0.000 0.235 269 K C 0.289 176.709 176.600 -0.300 0.000 1.077 269 K CA -0.324 55.735 56.287 -0.380 0.000 1.035 269 K CB 0.113 32.487 32.500 -0.210 0.000 1.623 269 K HN 0.082 nan 8.250 nan 0.000 0.462 270 F N -0.472 119.419 119.950 -0.099 0.000 2.335 270 F HA -0.000 4.523 4.527 -0.006 0.000 0.296 270 F C 2.337 178.129 175.800 -0.013 0.000 1.091 270 F CA 0.396 58.349 58.000 -0.080 0.000 1.399 270 F CB 0.135 39.052 39.000 -0.138 0.000 1.067 270 F HN 0.595 nan 8.300 nan 0.000 0.520 271 G N 0.120 109.026 108.800 0.178 0.000 2.446 271 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.217 271 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.217 271 G C 1.466 176.409 174.900 0.071 0.000 1.168 271 G CA 1.123 46.292 45.100 0.115 0.000 0.771 271 G HN 0.428 nan 8.290 nan 0.000 0.551 272 E N 0.371 120.591 120.200 0.034 0.000 2.110 272 E HA -0.172 4.174 4.350 -0.006 0.000 0.193 272 E C 2.213 178.828 176.600 0.025 0.000 0.988 272 E CA 1.299 57.708 56.400 0.015 0.000 0.804 272 E CB -0.273 29.418 29.700 -0.015 0.000 0.745 272 E HN 0.641 nan 8.360 nan 0.000 0.458 273 E N 0.408 120.626 120.200 0.030 0.000 2.085 273 E HA -0.210 4.136 4.350 -0.006 0.000 0.194 273 E C 2.109 178.749 176.600 0.066 0.000 0.994 273 E CA 1.408 57.834 56.400 0.044 0.000 0.801 273 E CB -0.106 29.637 29.700 0.072 0.000 0.743 273 E HN 0.424 nan 8.360 nan 0.000 0.453 274 I N 0.754 121.375 120.570 0.084 0.000 2.286 274 I HA -0.203 3.964 4.170 -0.006 0.000 0.245 274 I C 2.568 178.724 176.117 0.065 0.000 1.104 274 I CA 0.915 62.263 61.300 0.079 0.000 1.397 274 I CB -0.243 37.809 38.000 0.087 0.000 1.072 274 I HN 0.164 nan 8.210 nan 0.000 0.417 275 A N 0.788 123.643 122.820 0.058 0.000 1.902 275 A HA -0.180 4.136 4.320 -0.006 0.000 0.217 275 A C 2.389 180.014 177.584 0.069 0.000 1.181 275 A CA 1.421 53.486 52.037 0.048 0.000 0.623 275 A CB -0.482 18.536 19.000 0.030 0.000 0.818 275 A HN 0.307 nan 8.150 nan 0.000 0.443 276 R N -0.802 119.743 120.500 0.075 0.000 2.090 276 R HA 0.108 4.444 4.340 -0.006 0.000 0.228 276 R C 2.002 178.371 176.300 0.115 0.000 1.110 276 R CA 1.021 57.185 56.100 0.107 0.000 0.973 276 R CB -0.394 29.953 30.300 0.078 0.000 0.869 276 R HN 0.471 nan 8.270 nan 0.000 0.440 277 L N 0.764 122.039 121.223 0.088 0.000 2.093 277 L HA -0.191 4.145 4.340 -0.006 0.000 0.208 277 L C 2.439 179.343 176.870 0.056 0.000 1.085 277 L CA 1.357 56.245 54.840 0.081 0.000 0.755 277 L CB -0.272 41.834 42.059 0.079 0.000 0.904 277 L HN 0.268 nan 8.230 nan 0.000 0.435 278 Q N -1.185 118.655 119.800 0.067 0.000 2.084 278 Q HA -0.254 4.082 4.340 -0.006 0.000 0.202 278 Q C 2.077 178.137 176.000 0.100 0.000 0.978 278 Q CA 1.575 57.414 55.803 0.060 0.000 0.844 278 Q CB -0.217 28.552 28.738 0.053 0.000 0.898 278 Q HN 0.597 nan 8.270 nan 0.000 0.426 279 H N -0.161 118.908 119.070 -0.001 0.000 2.290 279 H HA -0.155 4.398 4.556 -0.006 0.000 0.298 279 H C 2.035 177.350 175.328 -0.022 0.000 1.087 279 H CA 1.045 57.090 56.048 -0.005 0.000 1.291 279 H CB 0.146 29.912 29.762 0.006 0.000 1.369 279 H HN 0.309 nan 8.280 nan 0.000 0.492 280 A N 1.002 123.799 122.820 -0.038 0.000 1.917 280 A HA -0.203 4.113 4.320 -0.006 0.000 0.219 280 A C 2.549 180.022 177.584 -0.185 0.000 1.182 280 A CA 1.836 53.783 52.037 -0.150 0.000 0.633 280 A CB -1.044 17.909 19.000 -0.078 0.000 0.819 280 A HN 0.619 nan 8.150 nan 0.000 0.448 281 A N -0.783 121.965 122.820 -0.120 0.000 1.968 281 A HA -0.084 4.232 4.320 -0.006 0.000 0.217 281 A C 1.995 179.526 177.584 -0.087 0.000 1.169 281 A CA 1.646 53.605 52.037 -0.130 0.000 0.638 281 A CB -0.395 18.558 19.000 -0.077 0.000 0.812 281 A HN 0.693 nan 8.150 nan 0.000 0.446 282 E N -0.017 120.161 120.200 -0.037 0.000 2.046 282 E HA -0.108 4.238 4.350 -0.006 0.000 0.190 282 E C 1.896 178.477 176.600 -0.031 0.000 0.982 282 E CA 0.807 57.202 56.400 -0.008 0.000 0.800 282 E CB -0.208 29.528 29.700 0.059 0.000 0.756 282 E HN 0.593 nan 8.360 nan 0.000 0.449 283 L N 0.797 121.979 121.223 -0.068 0.000 1.989 283 L HA -0.230 4.107 4.340 -0.006 0.000 0.211 283 L C 2.554 179.373 176.870 -0.085 0.000 1.071 283 L CA 0.820 55.602 54.840 -0.097 0.000 0.749 283 L CB -0.403 41.538 42.059 -0.196 0.000 0.890 283 L HN 0.326 nan 8.230 nan 0.000 0.431 284 I N -0.062 120.434 120.570 -0.124 0.000 2.315 284 I HA -0.259 3.908 4.170 -0.006 0.000 0.248 284 I C 2.527 178.599 176.117 -0.076 0.000 1.117 284 I CA 1.365 62.597 61.300 -0.114 0.000 1.404 284 I CB -0.858 37.001 38.000 -0.235 0.000 1.071 284 I HN 0.330 nan 8.210 nan 0.000 0.419 285 K N 0.353 120.706 120.400 -0.077 0.000 2.147 285 K HA -0.164 4.153 4.320 -0.006 0.000 0.205 285 K C 1.925 178.498 176.600 -0.045 0.000 1.049 285 K CA 1.658 57.912 56.287 -0.055 0.000 0.936 285 K CB 0.117 32.587 32.500 -0.049 0.000 0.722 285 K HN 0.252 nan 8.250 nan 0.000 0.446 286 T N 0.492 115.023 114.554 -0.039 0.000 2.821 286 T HA -0.089 4.257 4.350 -0.006 0.000 0.267 286 T C 1.840 176.517 174.700 -0.038 0.000 1.046 286 T CA 1.240 63.317 62.100 -0.039 0.000 1.139 286 T CB -0.032 68.826 68.868 -0.018 0.000 0.871 286 T HN -0.010 nan 8.240 nan 0.000 0.454 287 V N 1.814 121.736 119.914 0.014 0.000 2.307 287 V HA -0.111 4.006 4.120 -0.006 0.000 0.245 287 V C 2.947 179.071 176.094 0.050 0.000 1.045 287 V CA 1.531 63.891 62.300 0.100 0.000 1.024 287 V CB -1.310 30.562 31.823 0.081 0.000 0.651 287 V HN 0.502 nan 8.190 nan 0.000 0.449 288 A N 0.916 123.740 122.820 0.006 0.000 1.948 288 A HA -0.271 4.046 4.320 -0.006 0.000 0.220 288 A C 2.532 180.094 177.584 -0.036 0.000 1.177 288 A CA 2.788 54.819 52.037 -0.010 0.000 0.636 288 A CB -0.723 18.264 19.000 -0.022 0.000 0.815 288 A HN 0.709 nan 8.150 nan 0.000 0.449 289 S N -1.542 114.120 115.700 -0.064 0.000 2.439 289 S HA 0.020 4.486 4.470 -0.006 0.000 0.224 289 S C 2.006 176.518 174.600 -0.147 0.000 1.029 289 S CA 0.888 59.036 58.200 -0.087 0.000 0.946 289 S CB -0.218 62.935 63.200 -0.079 0.000 0.797 289 S HN 0.580 nan 8.310 nan 0.000 0.504 290 R N -0.531 119.820 120.500 -0.248 0.000 2.112 290 R HA 0.238 4.574 4.340 -0.006 0.000 0.216 290 R C 0.384 176.332 176.300 -0.587 0.000 1.080 290 R CA 0.757 56.544 56.100 -0.522 0.000 0.996 290 R CB 0.103 29.893 30.300 -0.850 0.000 0.902 290 R HN 0.566 nan 8.270 nan 0.000 0.449 291 Y N 0.631 120.940 120.300 0.016 0.000 2.716 291 Y HA 0.101 4.647 4.550 -0.006 0.000 0.260 291 Y C 0.681 176.622 175.900 0.068 0.000 1.141 291 Y CA -0.798 57.357 58.100 0.093 0.000 1.168 291 Y CB 0.647 39.126 38.460 0.031 0.000 1.189 291 Y HN 0.155 nan 8.280 nan 0.000 0.549 292 D N 0.321 120.766 120.400 0.075 0.000 2.190 292 D HA -0.250 4.386 4.640 -0.006 0.000 0.200 292 D C 1.037 177.297 176.300 -0.067 0.000 0.992 292 D CA 1.381 55.382 54.000 0.002 0.000 0.854 292 D CB -0.068 40.712 40.800 -0.034 0.000 0.936 292 D HN 0.492 nan 8.370 nan 0.000 0.462 293 E N -0.834 119.258 120.200 -0.180 0.000 2.338 293 E HA -0.124 4.222 4.350 -0.006 0.000 0.197 293 E C 1.025 177.290 176.600 -0.557 0.000 1.007 293 E CA 0.689 56.812 56.400 -0.461 0.000 0.849 293 E CB -0.054 29.158 29.700 -0.814 0.000 0.774 293 E HN 0.506 nan 8.360 nan 0.000 0.506 294 Y N -1.030 119.285 120.300 0.024 0.000 2.526 294 Y HA 0.123 4.669 4.550 -0.006 0.000 0.265 294 Y C 0.646 176.523 175.900 -0.039 0.000 1.092 294 Y CA -0.400 57.694 58.100 -0.011 0.000 1.277 294 Y CB 0.969 39.410 38.460 -0.031 0.000 1.228 294 Y HN -0.176 nan 8.280 nan 0.000 0.507 295 V N -1.466 118.507 119.914 0.097 0.000 3.007 295 V HA 0.458 4.575 4.120 -0.006 0.000 0.311 295 V C -0.918 175.188 176.094 0.021 0.000 1.120 295 V CA -1.281 61.037 62.300 0.030 0.000 0.980 295 V CB 2.189 34.009 31.823 -0.005 0.000 1.033 295 V HN 0.250 nan 8.190 nan 0.000 0.429 296 N N 1.399 120.105 118.700 0.010 0.000 2.564 296 N HA 0.506 5.243 4.740 -0.006 0.000 0.248 296 N C -0.810 174.715 175.510 0.026 0.000 0.986 296 N CA -0.417 52.641 53.050 0.014 0.000 0.921 296 N CB 2.084 40.578 38.487 0.010 0.000 1.136 296 N HN 0.570 nan 8.380 nan 0.000 0.509 297 V N 4.321 124.256 119.914 0.035 0.000 3.380 297 V HA 0.073 4.190 4.120 -0.006 0.000 0.307 297 V C 1.958 178.093 176.094 0.068 0.000 1.434 297 V CA -0.022 62.319 62.300 0.068 0.000 1.075 297 V CB -0.068 31.792 31.823 0.060 0.000 0.954 297 V HN 0.641 nan 8.190 nan 0.000 0.444 298 K N 0.797 121.220 120.400 0.039 0.000 2.032 298 K HA -0.211 4.106 4.320 -0.006 0.000 0.209 298 K C 1.389 178.010 176.600 0.034 0.000 1.048 298 K CA 2.178 58.478 56.287 0.023 0.000 0.927 298 K CB -0.056 32.452 32.500 0.013 0.000 0.712 298 K HN 0.461 nan 8.250 nan 0.000 0.441 299 D N -0.365 120.069 120.400 0.057 0.000 2.234 299 D HA -0.104 4.532 4.640 -0.006 0.000 0.205 299 D C 1.684 178.050 176.300 0.110 0.000 0.962 299 D CA 0.426 54.463 54.000 0.060 0.000 0.855 299 D CB -0.194 40.635 40.800 0.048 0.000 0.951 299 D HN 0.135 nan 8.370 nan 0.000 0.500 300 F N 1.712 121.612 119.950 -0.084 0.000 2.128 300 F HA -0.089 4.435 4.527 -0.006 0.000 0.295 300 F C 2.496 178.206 175.800 -0.150 0.000 1.100 300 F CA 0.695 58.607 58.000 -0.146 0.000 1.260 300 F CB -0.694 38.229 39.000 -0.129 0.000 1.009 300 F HN -0.173 nan 8.300 nan 0.000 0.476 301 S N 0.144 115.782 115.700 -0.103 0.000 2.372 301 S HA -0.230 4.237 4.470 -0.006 0.000 0.227 301 S C 1.816 176.339 174.600 -0.129 0.000 1.044 301 S CA 1.969 60.059 58.200 -0.183 0.000 1.050 301 S CB -0.497 62.646 63.200 -0.095 0.000 0.901 301 S HN 0.449 nan 8.310 nan 0.000 0.447 302 D N 0.752 121.121 120.400 -0.053 0.000 2.084 302 D HA -0.073 4.563 4.640 -0.006 0.000 0.196 302 D C 2.012 178.299 176.300 -0.021 0.000 0.985 302 D CA 0.950 54.934 54.000 -0.027 0.000 0.826 302 D CB -0.476 40.324 40.800 -0.001 0.000 0.978 302 D HN 0.410 nan 8.370 nan 0.000 0.456 303 K N 0.472 120.867 120.400 -0.008 0.000 2.032 303 K HA -0.199 4.118 4.320 -0.006 0.000 0.218 303 K C 2.304 178.890 176.600 -0.023 0.000 1.054 303 K CA 1.260 57.550 56.287 0.005 0.000 0.941 303 K CB -0.333 32.172 32.500 0.008 0.000 0.720 303 K HN 0.091 nan 8.250 nan 0.000 0.449 304 I N 1.256 121.720 120.570 -0.176 0.000 2.127 304 I HA -0.343 3.824 4.170 -0.006 0.000 0.241 304 I C 2.068 178.162 176.117 -0.039 0.000 1.075 304 I CA 1.334 62.550 61.300 -0.141 0.000 1.334 304 I CB -0.463 37.317 38.000 -0.367 0.000 1.040 304 I HN 0.255 nan 8.210 nan 0.000 0.405 305 N N 0.848 119.510 118.700 -0.063 0.000 2.069 305 N HA -0.172 4.565 4.740 -0.006 0.000 0.191 305 N C 1.904 177.415 175.510 0.002 0.000 1.031 305 N CA 1.306 54.339 53.050 -0.029 0.000 0.852 305 N CB -0.394 38.071 38.487 -0.037 0.000 1.018 305 N HN 0.284 nan 8.380 nan 0.000 0.423 306 R N 0.339 120.845 120.500 0.011 0.000 2.091 306 R HA -0.046 4.291 4.340 -0.006 0.000 0.238 306 R C 2.001 178.329 176.300 0.046 0.000 1.136 306 R CA 1.481 57.597 56.100 0.027 0.000 0.959 306 R CB -0.269 30.053 30.300 0.035 0.000 0.856 306 R HN 0.232 nan 8.270 nan 0.000 0.437 307 A N 0.498 123.361 122.820 0.073 0.000 1.970 307 A HA -0.071 4.245 4.320 -0.006 0.000 0.216 307 A C 1.944 179.573 177.584 0.075 0.000 1.170 307 A CA 0.573 52.667 52.037 0.096 0.000 0.645 307 A CB -0.177 18.924 19.000 0.170 0.000 0.816 307 A HN 0.208 nan 8.150 nan 0.000 0.447 308 L N -0.253 121.006 121.223 0.060 0.000 2.072 308 L HA 0.102 4.439 4.340 -0.006 0.000 0.205 308 L C 2.572 179.466 176.870 0.039 0.000 1.079 308 L CA 2.018 56.888 54.840 0.050 0.000 0.752 308 L CB -0.909 41.169 42.059 0.032 0.000 0.906 308 L HN 0.299 nan 8.230 nan 0.000 0.436 309 A N -0.303 122.533 122.820 0.026 0.000 1.902 309 A HA -0.094 4.223 4.320 -0.006 0.000 0.217 309 A C 2.438 180.031 177.584 0.014 0.000 1.181 309 A CA 1.845 53.891 52.037 0.015 0.000 0.623 309 A CB -1.169 17.835 19.000 0.006 0.000 0.818 309 A HN 0.556 nan 8.150 nan 0.000 0.443 310 A N -0.314 122.518 122.820 0.021 0.000 1.930 310 A HA 0.209 4.526 4.320 -0.006 0.000 0.217 310 A C 2.469 180.067 177.584 0.025 0.000 1.175 310 A CA 1.956 54.003 52.037 0.016 0.000 0.627 310 A CB -0.885 18.131 19.000 0.027 0.000 0.815 310 A HN 0.985 nan 8.150 nan 0.000 0.443 311 A N -0.106 122.742 122.820 0.047 0.000 1.873 311 A HA -0.119 4.198 4.320 -0.006 0.000 0.215 311 A C 2.115 179.733 177.584 0.056 0.000 1.186 311 A CA 1.737 53.814 52.037 0.067 0.000 0.616 311 A CB -0.417 18.640 19.000 0.095 0.000 0.823 311 A HN 0.507 nan 8.150 nan 0.000 0.442 312 K N -0.253 120.176 120.400 0.049 0.000 2.057 312 K HA -0.168 4.148 4.320 -0.006 0.000 0.207 312 K C 2.222 178.840 176.600 0.031 0.000 1.049 312 K CA 1.643 57.958 56.287 0.046 0.000 0.931 312 K CB -0.164 32.360 32.500 0.040 0.000 0.714 312 K HN 0.511 nan 8.250 nan 0.000 0.440 313 K N 1.068 121.474 120.400 0.009 0.000 2.044 313 K HA -0.223 4.094 4.320 -0.006 0.000 0.210 313 K C 1.256 177.842 176.600 -0.023 0.000 1.049 313 K CA 2.179 58.457 56.287 -0.014 0.000 0.927 313 K CB 0.027 32.500 32.500 -0.045 0.000 0.713 313 K HN 0.021 nan 8.250 nan 0.000 0.443 314 D N -0.256 120.115 120.400 -0.049 0.000 2.213 314 D HA -0.082 4.555 4.640 -0.006 0.000 0.205 314 D C 1.594 177.759 176.300 -0.226 0.000 0.961 314 D CA 0.718 54.632 54.000 -0.144 0.000 0.853 314 D CB -0.275 40.446 40.800 -0.132 0.000 0.967 314 D HN 0.251 nan 8.370 nan 0.000 0.496 315 N N 0.609 119.285 118.700 -0.040 0.000 2.166 315 N HA -0.134 4.602 4.740 -0.006 0.000 0.186 315 N C 1.032 176.498 175.510 -0.073 0.000 1.019 315 N CA 1.203 54.264 53.050 0.017 0.000 0.856 315 N CB 0.079 38.635 38.487 0.114 0.000 0.993 315 N HN -0.051 nan 8.380 nan 0.000 0.426 316 D N -0.970 119.436 120.400 0.011 0.000 2.117 316 D HA -0.097 4.539 4.640 -0.006 0.000 0.198 316 D C 1.342 177.702 176.300 0.100 0.000 0.982 316 D CA 0.706 54.773 54.000 0.112 0.000 0.828 316 D CB -0.297 40.573 40.800 0.116 0.000 0.967 316 D HN 0.311 nan 8.370 nan 0.000 0.464 317 F N 0.067 119.910 119.950 -0.179 0.000 2.473 317 F HA 0.173 4.696 4.527 -0.006 0.000 0.294 317 F C 1.756 177.318 175.800 -0.396 0.000 1.103 317 F CA 0.728 58.615 58.000 -0.188 0.000 1.442 317 F CB 0.342 39.242 39.000 -0.167 0.000 1.097 317 F HN -0.132 nan 8.300 nan 0.000 0.547 318 I N -2.588 117.597 120.570 -0.642 0.000 3.623 318 I HA -0.066 4.100 4.170 -0.006 0.000 0.253 318 I C 1.427 177.058 176.117 -0.810 0.000 1.144 318 I CA 0.271 61.087 61.300 -0.807 0.000 1.461 318 I CB -0.547 36.795 38.000 -1.096 0.000 1.575 318 I HN -0.133 nan 8.210 nan 0.000 0.445 319 Y N 0.513 120.534 120.300 -0.465 0.000 2.347 319 Y HA 0.056 4.602 4.550 -0.006 0.000 0.294 319 Y C 0.699 176.504 175.900 -0.159 0.000 1.117 319 Y CA 0.459 58.410 58.100 -0.248 0.000 1.184 319 Y CB -0.291 38.069 38.460 -0.167 0.000 1.047 319 Y HN 0.182 nan 8.280 nan 0.000 0.546 320 H N -0.314 118.831 119.070 0.126 0.000 2.776 320 H HA -0.170 4.382 4.556 -0.006 0.000 0.300 320 H C -0.871 174.524 175.328 0.111 0.000 1.161 320 H CA 0.037 56.137 56.048 0.086 0.000 1.147 320 H CB -1.885 27.896 29.762 0.031 0.000 1.366 320 H HN 0.269 nan 8.280 nan 0.000 0.397 321 D N 0.768 121.302 120.400 0.223 0.000 2.423 321 D HA 0.055 4.691 4.640 -0.006 0.000 0.238 321 D C 0.954 177.337 176.300 0.138 0.000 1.142 321 D CA -0.151 53.955 54.000 0.176 0.000 0.884 321 D CB 0.566 41.481 40.800 0.192 0.000 1.199 321 D HN 0.313 nan 8.370 nan 0.000 0.438 322 R N 1.324 121.884 120.500 0.100 0.000 2.389 322 R HA 0.233 4.569 4.340 -0.006 0.000 0.295 322 R C -0.960 175.382 176.300 0.069 0.000 1.075 322 R CA -0.537 55.608 56.100 0.075 0.000 1.005 322 R CB 0.489 30.821 30.300 0.053 0.000 0.987 322 R HN 0.163 nan 8.270 nan 0.000 0.452 323 V N 8.002 127.954 119.914 0.063 0.000 2.427 323 V HA 0.177 4.293 4.120 -0.006 0.000 0.268 323 V C -1.802 174.313 176.094 0.034 0.000 1.046 323 V CA -1.387 60.945 62.300 0.053 0.000 0.970 323 V CB 0.884 32.740 31.823 0.054 0.000 1.001 323 V HN 0.822 nan 8.190 nan 0.000 0.476 324 P HA 0.232 nan 4.420 nan 0.000 0.274 324 P C -0.580 176.722 177.300 0.003 0.000 1.246 324 P CA -0.532 62.576 63.100 0.013 0.000 0.795 324 P CB 0.541 32.246 31.700 0.009 0.000 1.006 325 D N 0.452 120.848 120.400 -0.005 0.000 2.341 325 D HA 0.079 4.716 4.640 -0.006 0.000 0.245 325 D C 1.608 177.887 176.300 -0.034 0.000 1.106 325 D CA -0.224 53.765 54.000 -0.020 0.000 0.905 325 D CB 0.893 41.682 40.800 -0.018 0.000 1.202 325 D HN 0.255 nan 8.370 nan 0.000 0.426 326 L N 1.568 122.751 121.223 -0.066 0.000 2.042 326 L HA -0.249 4.087 4.340 -0.006 0.000 0.210 326 L C 2.309 179.140 176.870 -0.066 0.000 1.076 326 L CA 1.509 56.290 54.840 -0.098 0.000 0.749 326 L CB -0.481 41.446 42.059 -0.219 0.000 0.893 326 L HN 0.458 nan 8.230 nan 0.000 0.432 327 K N -0.982 119.386 120.400 -0.054 0.000 2.442 327 K HA -0.122 4.194 4.320 -0.006 0.000 0.198 327 K C 0.937 177.525 176.600 -0.020 0.000 1.042 327 K CA 1.350 57.618 56.287 -0.033 0.000 0.958 327 K CB -0.146 32.339 32.500 -0.026 0.000 0.766 327 K HN 0.282 nan 8.250 nan 0.000 0.474 328 D N 0.887 121.276 120.400 -0.019 0.000 2.354 328 D HA 0.083 4.719 4.640 -0.006 0.000 0.209 328 D C 0.612 176.907 176.300 -0.009 0.000 1.015 328 D CA 0.157 54.150 54.000 -0.011 0.000 0.867 328 D CB 0.214 41.009 40.800 -0.008 0.000 0.933 328 D HN 0.200 nan 8.370 nan 0.000 0.520 329 L N 1.322 122.539 121.223 -0.011 0.000 2.464 329 L HA 0.057 4.394 4.340 -0.006 0.000 0.264 329 L C 0.788 177.657 176.870 -0.001 0.000 1.199 329 L CA -0.205 54.632 54.840 -0.004 0.000 0.818 329 L CB 0.506 42.566 42.059 0.000 0.000 1.102 329 L HN -0.226 nan 8.230 nan 0.000 0.473 330 D N 1.096 121.496 120.400 0.001 0.000 2.357 330 D HA 0.221 4.858 4.640 -0.006 0.000 0.242 330 D C -2.080 174.226 176.300 0.009 0.000 1.153 330 D CA -0.824 53.177 54.000 0.002 0.000 0.918 330 D CB 0.595 41.394 40.800 -0.001 0.000 1.181 330 D HN 0.251 nan 8.370 nan 0.000 0.435 331 P HA 0.230 nan 4.420 nan 0.000 0.276 331 P C -0.162 177.148 177.300 0.017 0.000 1.230 331 P CA -0.291 62.819 63.100 0.016 0.000 0.776 331 P CB 0.530 32.236 31.700 0.010 0.000 0.888 332 I N 1.729 122.315 120.570 0.027 0.000 2.618 332 I HA 0.115 4.281 4.170 -0.006 0.000 0.284 332 I C 1.599 177.724 176.117 0.014 0.000 1.146 332 I CA 0.184 61.500 61.300 0.027 0.000 1.425 332 I CB 0.127 38.153 38.000 0.043 0.000 1.383 332 I HN 0.438 nan 8.210 nan 0.000 0.562 333 G N 5.733 114.538 108.800 0.009 0.000 2.631 333 G HA2 0.302 4.259 3.960 -0.006 0.000 0.271 333 G HA3 0.302 4.259 3.960 -0.006 0.000 0.271 333 G C -0.512 174.382 174.900 -0.010 0.000 1.302 333 G CA -0.484 44.615 45.100 -0.002 0.000 1.002 333 G HN 0.622 nan 8.290 nan 0.000 0.519 334 K N -0.762 119.623 120.400 -0.024 0.000 2.482 334 K HA 0.588 4.904 4.320 -0.006 0.000 0.251 334 K C -0.924 175.650 176.600 -0.042 0.000 0.936 334 K CA -0.538 55.722 56.287 -0.045 0.000 0.791 334 K CB 2.422 34.876 32.500 -0.076 0.000 1.213 334 K HN 0.586 nan 8.250 nan 0.000 0.428 335 A N 1.823 124.620 122.820 -0.038 0.000 2.340 335 A HA 0.407 4.724 4.320 -0.006 0.000 0.297 335 A C -0.678 176.880 177.584 -0.044 0.000 1.195 335 A CA -0.537 51.479 52.037 -0.036 0.000 0.769 335 A CB 1.410 20.397 19.000 -0.021 0.000 1.163 335 A HN 0.512 nan 8.150 nan 0.000 0.472 336 T N 2.285 116.812 114.554 -0.046 0.000 2.767 336 T HA 0.505 4.852 4.350 -0.006 0.000 0.288 336 T C -0.104 174.543 174.700 -0.088 0.000 0.963 336 T CA -0.083 62.009 62.100 -0.014 0.000 1.019 336 T CB 0.018 68.927 68.868 0.069 0.000 0.923 336 T HN 0.432 nan 8.240 nan 0.000 0.468 337 L N 5.694 126.799 121.223 -0.197 0.000 3.110 337 L HA 0.533 4.870 4.340 -0.006 0.000 0.266 337 L C -0.634 175.944 176.870 -0.486 0.000 1.257 337 L CA 0.073 54.621 54.840 -0.487 0.000 1.038 337 L CB 1.036 42.505 42.059 -0.984 0.000 1.395 337 L HN 0.443 nan 8.230 nan 0.000 0.566 338 V N 0.879 120.704 119.914 -0.148 0.000 2.777 338 V HA 0.509 4.626 4.120 -0.006 0.000 0.306 338 V C -1.010 175.081 176.094 -0.005 0.000 1.112 338 V CA -0.634 61.660 62.300 -0.009 0.000 0.917 338 V CB 2.367 34.249 31.823 0.099 0.000 1.018 338 V HN 0.245 nan 8.190 nan 0.000 0.426 339 K N 2.085 122.487 120.400 0.003 0.000 2.480 339 K HA 0.623 4.940 4.320 -0.006 0.000 0.258 339 K C -0.887 175.697 176.600 -0.028 0.000 0.990 339 K CA -0.749 55.526 56.287 -0.021 0.000 0.857 339 K CB 2.047 34.540 32.500 -0.011 0.000 1.384 339 K HN 0.365 nan 8.250 nan 0.000 0.446 340 S N 1.507 117.178 115.700 -0.049 0.000 2.430 340 S HA 0.094 4.560 4.470 -0.006 0.000 0.282 340 S C -0.453 174.116 174.600 -0.052 0.000 1.186 340 S CA -0.252 57.912 58.200 -0.061 0.000 1.060 340 S CB 0.050 63.211 63.200 -0.066 0.000 0.966 340 S HN 0.461 nan 8.310 nan 0.000 0.501 341 T N 7.478 121.998 114.554 -0.057 0.000 2.765 341 T HA 0.112 4.458 4.350 -0.006 0.000 0.284 341 T C -1.912 172.741 174.700 -0.078 0.000 0.946 341 T CA -0.823 61.252 62.100 -0.041 0.000 1.185 341 T CB -0.284 68.584 68.868 -0.001 0.000 0.887 341 T HN 0.398 nan 8.240 nan 0.000 0.532 342 P HA 0.084 nan 4.420 nan 0.000 0.268 342 P C -0.538 176.723 177.300 -0.064 0.000 1.208 342 P CA -0.303 62.780 63.100 -0.028 0.000 0.777 342 P CB 0.481 32.183 31.700 0.003 0.000 0.875 343 V N 4.144 123.997 119.914 -0.101 0.000 2.320 343 V HA 0.183 4.300 4.120 -0.006 0.000 0.265 343 V C 0.292 176.313 176.094 -0.122 0.000 1.048 343 V CA -0.225 61.946 62.300 -0.215 0.000 0.865 343 V CB -0.305 31.169 31.823 -0.583 0.000 1.043 343 V HN 0.488 nan 8.190 nan 0.000 0.474 344 N N 4.174 122.843 118.700 -0.051 0.000 2.696 344 N HA 0.244 4.980 4.740 -0.006 0.000 0.246 344 N C -0.246 175.252 175.510 -0.021 0.000 1.057 344 N CA -0.360 52.679 53.050 -0.018 0.000 0.867 344 N CB 2.139 40.627 38.487 0.002 0.000 1.141 344 N HN 0.541 nan 8.380 nan 0.000 0.517 345 V N 0.864 120.761 119.914 -0.028 0.000 2.720 345 V HA 0.182 4.298 4.120 -0.006 0.000 0.307 345 V C -1.697 174.358 176.094 -0.066 0.000 1.071 345 V CA -0.953 61.302 62.300 -0.075 0.000 1.199 345 V CB -0.511 31.232 31.823 -0.133 0.000 0.900 345 V HN 0.425 nan 8.190 nan 0.000 0.494 346 P HA 0.433 nan 4.420 nan 0.000 0.284 346 P C 0.460 177.696 177.300 -0.106 0.000 1.253 346 P CA -0.539 62.431 63.100 -0.217 0.000 0.800 346 P CB 1.553 33.119 31.700 -0.224 0.000 0.961 347 I N -0.938 119.567 120.570 -0.107 0.000 4.057 347 I HA 0.130 4.296 4.170 -0.006 0.000 0.334 347 I C 0.518 176.583 176.117 -0.086 0.000 1.308 347 I CA -0.288 60.980 61.300 -0.054 0.000 1.125 347 I CB 0.053 38.060 38.000 0.011 0.000 1.034 347 I HN 0.168 nan 8.210 nan 0.000 0.401 348 S N 0.906 116.555 115.700 -0.085 0.000 2.646 348 S HA 0.421 4.887 4.470 -0.006 0.000 0.276 348 S C -0.004 174.609 174.600 0.021 0.000 1.222 348 S CA -0.699 57.480 58.200 -0.034 0.000 1.014 348 S CB 1.365 64.579 63.200 0.024 0.000 0.991 348 S HN 0.172 nan 8.310 nan 0.000 0.533 349 Q N 1.448 121.262 119.800 0.022 0.000 2.304 349 Q HA 0.230 4.567 4.340 -0.006 0.000 0.260 349 Q C -0.244 175.808 176.000 0.086 0.000 0.965 349 Q CA 0.154 55.980 55.803 0.038 0.000 0.898 349 Q CB 0.676 29.418 28.738 0.006 0.000 1.196 349 Q HN 0.763 nan 8.270 nan 0.000 0.402 350 K N 1.886 122.340 120.400 0.090 0.000 3.653 350 K HA -0.226 4.091 4.320 -0.006 0.000 0.275 350 K C -0.400 176.280 176.600 0.133 0.000 0.962 350 K CA 0.342 56.680 56.287 0.085 0.000 0.773 350 K CB -1.761 30.766 32.500 0.045 0.000 1.463 350 K HN 0.515 nan 8.250 nan 0.000 0.450 351 F N 1.932 121.893 119.950 0.018 0.000 2.427 351 F HA 0.263 4.786 4.527 -0.007 0.000 0.352 351 F C 0.652 176.471 175.800 0.033 0.000 1.100 351 F CA -0.181 57.837 58.000 0.029 0.000 1.191 351 F CB 0.928 39.947 39.000 0.032 0.000 1.128 351 F HN 0.209 nan 8.300 nan 0.000 0.533 352 T N 2.568 116.677 114.554 -0.741 0.000 2.840 352 T HA 0.240 4.586 4.350 -0.006 0.000 0.287 352 T C -0.890 173.212 174.700 -0.997 0.000 0.991 352 T CA -0.991 60.672 62.100 -0.729 0.000 0.964 352 T CB 1.095 69.787 68.868 -0.294 0.000 0.954 352 T HN 0.556 nan 8.240 nan 0.000 0.438 353 D N 3.187 123.070 120.400 -0.861 0.000 2.342 353 D HA 0.118 4.755 4.640 -0.006 0.000 0.260 353 D C 1.332 177.581 176.300 -0.084 0.000 1.278 353 D CA -0.647 53.147 54.000 -0.344 0.000 0.910 353 D CB 0.383 41.157 40.800 -0.043 0.000 1.079 353 D HN 0.597 nan 8.370 nan 0.000 0.496 354 L N 2.935 124.169 121.223 0.019 0.000 2.189 354 L HA -0.176 4.161 4.340 -0.006 0.000 0.214 354 L C 0.891 177.645 176.870 -0.193 0.000 1.097 354 L CA 0.884 55.677 54.840 -0.077 0.000 0.764 354 L CB -0.308 41.711 42.059 -0.066 0.000 0.900 354 L HN 0.423 nan 8.230 nan 0.000 0.436 355 F N -1.349 118.664 119.950 0.106 0.000 2.928 355 F HA 0.170 4.693 4.527 -0.006 0.000 0.337 355 F C 1.616 177.482 175.800 0.111 0.000 1.259 355 F CA -0.343 57.753 58.000 0.160 0.000 1.267 355 F CB -0.109 38.993 39.000 0.171 0.000 0.986 355 F HN -0.055 nan 8.300 nan 0.000 0.507 356 E N 0.395 120.703 120.200 0.180 0.000 2.435 356 E HA -0.071 4.276 4.350 -0.006 0.000 0.195 356 E C 1.720 178.397 176.600 0.127 0.000 1.029 356 E CA 0.455 56.928 56.400 0.122 0.000 0.865 356 E CB 0.420 30.145 29.700 0.042 0.000 0.833 356 E HN 0.250 nan 8.360 nan 0.000 0.510 357 K N 0.125 120.634 120.400 0.182 0.000 2.031 357 K HA -0.001 4.315 4.320 -0.006 0.000 0.205 357 K C 1.545 178.280 176.600 0.224 0.000 1.049 357 K CA 0.526 56.939 56.287 0.211 0.000 0.939 357 K CB -0.296 32.360 32.500 0.261 0.000 0.717 357 K HN 0.187 nan 8.250 nan 0.000 0.438 358 M N 0.000 119.738 119.600 0.230 0.000 2.572 358 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 358 M CA 0.000 55.335 55.300 0.059 0.000 0.988 358 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 358 M HN 0.000 nan 8.290 nan 0.000 0.411