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 1qt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQPTPEDKF TFGLWTVGWQ GRDPFGDATR GALDPAESVR RLAELGAHGV DATA SEQUENCE TFHDDDLIPF GATDSERAEH IKRFRQGLDE TGMKVPMATT NLFTHPVFKD DATA SEQUENCE GGFTANDRDV RRYALRKTIR NIDLAVELGA QTYVAWGGRE GAESGAAKDV DATA SEQUENCE RVALDRMKEA FDLLGEYVTS QGYDTPFAIE PKPNEPRGDI LLPTIGHALA DATA SEQUENCE FIDGLERPEL YGVNPEVGHE QMAGLNFPHG IAQALWAGKL FHIDLNGQSG DATA SEQUENCE IKYDQDLRFG PGDLRAAFWL VDLLESAGYE GPRHFDFKPP RTEDFDGVWA DATA SEQUENCE SAAGCMRNYL ILKERAAAFR ADPEVQEALR AARLDELAQP TAGDGLQALL DATA SEQUENCE PDRSAFEDFD PDAAAARGMA FERLDQLAMD HLLGARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.307 174.600 -0.489 0.000 1.055 1 S CA 0.000 57.985 58.200 -0.358 0.000 1.107 1 S CB 0.000 63.156 63.200 -0.074 0.000 0.593 2 Y N 1.899 122.237 120.300 0.064 0.000 2.915 2 Y HA 0.514 5.069 4.550 0.009 0.000 0.350 2 Y C 0.141 176.099 175.900 0.097 0.000 1.061 2 Y CA -0.473 57.681 58.100 0.089 0.000 1.179 2 Y CB 0.797 39.315 38.460 0.097 0.000 1.180 2 Y HN 0.560 nan 8.280 nan 0.000 0.605 3 Q N 5.129 125.033 119.800 0.174 0.000 2.274 3 Q HA 0.427 4.772 4.340 0.008 0.000 0.256 3 Q C -2.619 173.497 176.000 0.194 0.000 0.927 3 Q CA -2.074 53.822 55.803 0.155 0.000 0.939 3 Q CB 1.298 30.093 28.738 0.094 0.000 1.201 3 Q HN 0.264 nan 8.270 nan 0.000 0.426 4 P HA 0.196 nan 4.420 nan 0.000 0.278 4 P C -1.169 176.264 177.300 0.221 0.000 1.238 4 P CA -0.267 63.025 63.100 0.319 0.000 0.794 4 P CB 1.419 33.374 31.700 0.426 0.000 0.955 5 T N -2.050 112.615 114.554 0.185 0.000 2.896 5 T HA 0.406 4.761 4.350 0.008 0.000 0.297 5 T C -2.340 172.422 174.700 0.104 0.000 1.108 5 T CA -2.154 60.018 62.100 0.121 0.000 1.004 5 T CB 1.263 70.176 68.868 0.074 0.000 1.159 5 T HN -0.017 nan 8.240 nan 0.000 0.499 6 P HA -0.130 nan 4.420 nan 0.000 0.218 6 P C 1.345 178.674 177.300 0.049 0.000 1.146 6 P CA 0.981 64.181 63.100 0.167 0.000 0.820 6 P CB 0.091 31.898 31.700 0.179 0.000 0.778 7 E N -0.576 119.610 120.200 -0.024 0.000 2.265 7 E HA -0.155 4.200 4.350 0.008 0.000 0.196 7 E C 1.312 177.761 176.600 -0.252 0.000 0.996 7 E CA 0.935 57.263 56.400 -0.119 0.000 0.832 7 E CB -0.772 28.887 29.700 -0.068 0.000 0.756 7 E HN 0.405 nan 8.360 nan 0.000 0.491 8 D N 0.494 120.719 120.400 -0.291 0.000 2.348 8 D HA -0.084 4.561 4.640 0.008 0.000 0.216 8 D C 0.537 176.302 176.300 -0.892 0.000 0.970 8 D CA 0.458 54.096 54.000 -0.603 0.000 0.889 8 D CB 0.091 40.453 40.800 -0.730 0.000 0.912 8 D HN -0.009 nan 8.370 nan 0.000 0.524 9 K N -0.950 119.061 120.400 -0.648 0.000 3.230 9 K HA -0.176 4.149 4.320 0.008 0.000 0.285 9 K C -0.889 175.463 176.600 -0.415 0.000 1.196 9 K CA 0.098 55.996 56.287 -0.647 0.000 0.838 9 K CB -1.886 30.231 32.500 -0.638 0.000 1.262 9 K HN 0.036 nan 8.250 nan 0.000 0.492 10 F N 0.903 120.817 119.950 -0.061 0.000 2.467 10 F HA 0.285 4.816 4.527 0.007 0.000 0.362 10 F C 1.471 177.325 175.800 0.091 0.000 1.090 10 F CA 0.044 58.021 58.000 -0.038 0.000 1.202 10 F CB 0.744 39.854 39.000 0.183 0.000 1.113 10 F HN 0.090 nan 8.300 nan 0.000 0.541 11 T N 0.013 114.644 114.554 0.128 0.000 2.916 11 T HA 0.831 5.186 4.350 0.008 0.000 0.292 11 T C -1.040 173.664 174.700 0.007 0.000 1.064 11 T CA -0.838 61.416 62.100 0.257 0.000 1.011 11 T CB 1.792 70.865 68.868 0.341 0.000 1.152 11 T HN 0.184 nan 8.240 nan 0.000 0.510 12 F N -0.564 119.537 119.950 0.252 0.000 2.588 12 F HA 0.674 5.207 4.527 0.011 0.000 0.310 12 F C 0.736 176.563 175.800 0.045 0.000 1.082 12 F CA -0.820 57.221 58.000 0.067 0.000 0.929 12 F CB 2.296 41.388 39.000 0.153 0.000 1.254 12 F HN 1.041 nan 8.300 nan 0.000 0.455 13 G N 1.846 110.563 108.800 -0.139 0.000 2.420 13 G HA2 0.427 4.393 3.960 0.008 0.000 0.284 13 G HA3 0.427 4.393 3.960 0.008 0.000 0.284 13 G C 0.727 175.406 174.900 -0.368 0.000 1.177 13 G CA -0.579 44.160 45.100 -0.601 0.000 0.841 13 G HN 0.796 nan 8.290 nan 0.000 0.527 14 L N 0.386 121.654 121.223 0.074 0.000 2.127 14 L HA -0.103 4.242 4.340 0.008 0.000 0.211 14 L C 2.497 179.492 176.870 0.207 0.000 1.089 14 L CA 1.507 56.483 54.840 0.226 0.000 0.757 14 L CB -0.245 42.026 42.059 0.354 0.000 0.899 14 L HN 0.930 nan 8.230 nan 0.000 0.434 15 W N -0.204 121.272 121.300 0.294 0.000 2.825 15 W HA -0.040 4.624 4.660 0.007 0.000 0.243 15 W C 2.201 178.833 176.519 0.188 0.000 1.293 15 W CA 0.816 58.319 57.345 0.263 0.000 1.403 15 W CB -1.223 28.432 29.460 0.325 0.000 1.134 15 W HN 0.062 nan 8.180 nan 0.000 0.666 16 T N -0.282 114.007 114.554 -0.442 0.000 2.671 16 T HA -0.202 4.153 4.350 0.008 0.000 0.250 16 T C 1.872 176.395 174.700 -0.296 0.000 1.068 16 T CA 2.220 64.065 62.100 -0.425 0.000 1.177 16 T CB -1.220 67.402 68.868 -0.410 0.000 0.876 16 T HN 0.303 nan 8.240 nan 0.000 0.405 17 V N 0.247 120.037 119.914 -0.207 0.000 2.759 17 V HA 0.251 4.376 4.120 0.008 0.000 0.256 17 V C 2.607 178.638 176.094 -0.106 0.000 1.080 17 V CA 1.513 63.665 62.300 -0.247 0.000 1.101 17 V CB -1.674 29.959 31.823 -0.318 0.000 0.698 17 V HN 0.647 nan 8.190 nan 0.000 0.477 18 G N -1.345 107.480 108.800 0.042 0.000 2.985 18 G HA2 -0.091 3.874 3.960 0.008 0.000 0.209 18 G HA3 -0.091 3.874 3.960 0.008 0.000 0.209 18 G C 0.288 175.309 174.900 0.203 0.000 1.165 18 G CA -0.329 44.855 45.100 0.139 0.000 0.776 18 G HN 0.634 nan 8.290 nan 0.000 0.541 19 W N 2.069 123.375 121.300 0.009 0.000 2.417 19 W HA 0.170 4.837 4.660 0.012 0.000 0.332 19 W C 1.100 177.626 176.519 0.011 0.000 1.413 19 W CA -0.397 56.967 57.345 0.031 0.000 1.299 19 W CB 0.516 29.963 29.460 -0.021 0.000 1.304 19 W HN 0.187 nan 8.180 nan 0.000 0.565 20 Q N 4.255 123.802 119.800 -0.421 0.000 2.472 20 Q HA 0.103 4.448 4.340 0.008 0.000 0.208 20 Q C 1.672 177.160 176.000 -0.854 0.000 0.958 20 Q CA 0.828 56.344 55.803 -0.477 0.000 0.932 20 Q CB 0.104 28.702 28.738 -0.233 0.000 1.007 20 Q HN 0.987 nan 8.270 nan 0.000 0.508 21 G N 1.608 109.285 108.800 -1.872 0.000 2.141 21 G HA2 -0.269 3.696 3.960 0.008 0.000 0.231 21 G HA3 -0.269 3.696 3.960 0.008 0.000 0.231 21 G C -0.208 174.177 174.900 -0.859 0.000 0.984 21 G CA -0.404 43.559 45.100 -1.896 0.000 0.660 21 G HN 0.213 nan 8.290 nan 0.000 0.525 22 R N 1.220 121.426 120.500 -0.490 0.000 2.401 22 R HA 0.482 4.827 4.340 0.008 0.000 0.299 22 R C 0.001 176.416 176.300 0.191 0.000 1.064 22 R CA 0.446 56.497 56.100 -0.081 0.000 1.000 22 R CB 0.460 30.750 30.300 -0.017 0.000 0.973 22 R HN 0.552 nan 8.270 nan 0.000 0.438 23 D N 2.780 123.275 120.400 0.158 0.000 2.497 23 D HA 0.242 4.887 4.640 0.008 0.000 0.243 23 D C -1.806 174.515 176.300 0.035 0.000 1.039 23 D CA -2.172 51.950 54.000 0.203 0.000 1.052 23 D CB 0.710 41.662 40.800 0.253 0.000 1.344 23 D HN 0.123 nan 8.370 nan 0.000 0.553 24 P HA -0.125 nan 4.420 nan 0.000 0.219 24 P C 0.236 177.192 177.300 -0.573 0.000 1.144 24 P CA 1.117 64.003 63.100 -0.358 0.000 0.806 24 P CB -0.041 31.350 31.700 -0.516 0.000 0.771 25 F N -0.646 119.296 119.950 -0.013 0.000 2.698 25 F HA 0.516 5.048 4.527 0.008 0.000 0.304 25 F C 1.314 177.103 175.800 -0.019 0.000 1.108 25 F CA -0.188 57.799 58.000 -0.022 0.000 1.263 25 F CB 0.781 39.758 39.000 -0.037 0.000 1.013 25 F HN -0.096 nan 8.300 nan 0.000 0.532 26 G N -0.774 108.078 108.800 0.087 0.000 2.703 26 G HA2 0.386 4.351 3.960 0.008 0.000 0.294 26 G HA3 0.386 4.351 3.960 0.008 0.000 0.294 26 G C -1.729 173.170 174.900 -0.003 0.000 1.451 26 G CA -0.718 44.410 45.100 0.047 0.000 0.869 26 G HN -0.224 nan 8.290 nan 0.000 0.516 27 D N 0.255 120.640 120.400 -0.024 0.000 2.377 27 D HA 0.509 5.154 4.640 0.008 0.000 0.245 27 D C 1.032 177.271 176.300 -0.100 0.000 1.196 27 D CA 0.380 54.349 54.000 -0.051 0.000 0.962 27 D CB 1.305 42.079 40.800 -0.043 0.000 1.127 27 D HN 0.644 nan 8.370 nan 0.000 0.471 28 A N 0.117 122.862 122.820 -0.124 0.000 2.540 28 A HA 0.220 4.546 4.320 0.008 0.000 0.239 28 A C 1.190 178.656 177.584 -0.197 0.000 1.061 28 A CA 0.405 52.322 52.037 -0.201 0.000 0.758 28 A CB -0.106 18.797 19.000 -0.162 0.000 0.991 28 A HN 0.618 nan 8.150 nan 0.000 0.502 29 T N -0.061 114.330 114.554 -0.271 0.000 3.022 29 T HA 0.285 4.640 4.350 0.008 0.000 0.250 29 T C 0.674 175.212 174.700 -0.271 0.000 1.060 29 T CA 0.106 62.065 62.100 -0.235 0.000 1.013 29 T CB 0.040 68.768 68.868 -0.234 0.000 0.982 29 T HN 0.665 nan 8.240 nan 0.000 0.508 30 R N 0.180 120.494 120.500 -0.309 0.000 2.744 30 R HA 0.646 4.991 4.340 0.008 0.000 0.279 30 R C 0.147 176.352 176.300 -0.158 0.000 0.977 30 R CA -0.943 54.942 56.100 -0.359 0.000 0.906 30 R CB 1.859 31.838 30.300 -0.535 0.000 1.197 30 R HN 0.270 nan 8.270 nan 0.000 0.463 31 G N 0.475 109.262 108.800 -0.023 0.000 2.599 31 G HA2 0.435 4.400 3.960 0.008 0.000 0.264 31 G HA3 0.435 4.400 3.960 0.008 0.000 0.264 31 G C -0.238 174.801 174.900 0.231 0.000 1.200 31 G CA -0.416 44.757 45.100 0.121 0.000 0.896 31 G HN 0.632 nan 8.290 nan 0.000 0.536 32 A N -0.366 122.547 122.820 0.155 0.000 2.425 32 A HA 0.545 4.870 4.320 0.008 0.000 0.242 32 A C 0.042 177.717 177.584 0.151 0.000 1.077 32 A CA -0.132 51.992 52.037 0.145 0.000 0.781 32 A CB 0.317 19.378 19.000 0.102 0.000 1.020 32 A HN 0.588 nan 8.150 nan 0.000 0.494 33 L N 1.026 122.324 121.223 0.124 0.000 2.329 33 L HA 0.302 4.647 4.340 0.008 0.000 0.279 33 L C -0.384 176.540 176.870 0.089 0.000 1.014 33 L CA -0.745 54.133 54.840 0.064 0.000 0.814 33 L CB 1.788 43.892 42.059 0.076 0.000 1.257 33 L HN 0.900 nan 8.230 nan 0.000 0.424 34 D N 4.336 124.780 120.400 0.073 0.000 2.351 34 D HA 0.145 4.790 4.640 0.008 0.000 0.251 34 D C -1.722 174.656 176.300 0.130 0.000 1.137 34 D CA -1.351 52.708 54.000 0.097 0.000 0.879 34 D CB 1.560 42.407 40.800 0.079 0.000 1.181 34 D HN 0.178 nan 8.370 nan 0.000 0.448 35 P HA -0.227 nan 4.420 nan 0.000 0.216 35 P C 0.906 178.372 177.300 0.277 0.000 1.154 35 P CA 1.903 65.138 63.100 0.226 0.000 0.865 35 P CB 0.072 31.876 31.700 0.173 0.000 0.789 36 A N -0.339 122.614 122.820 0.223 0.000 1.902 36 A HA -0.264 4.061 4.320 0.008 0.000 0.217 36 A C 2.336 179.965 177.584 0.074 0.000 1.181 36 A CA 1.867 53.989 52.037 0.143 0.000 0.623 36 A CB -1.269 17.791 19.000 0.100 0.000 0.818 36 A HN 0.211 nan 8.150 nan 0.000 0.443 37 E N -0.178 120.062 120.200 0.066 0.000 2.072 37 E HA -0.125 4.230 4.350 0.008 0.000 0.191 37 E C 2.144 178.758 176.600 0.024 0.000 0.985 37 E CA 1.192 57.601 56.400 0.015 0.000 0.801 37 E CB -0.046 29.656 29.700 0.002 0.000 0.750 37 E HN 0.580 nan 8.360 nan 0.000 0.452 38 S N 0.081 115.856 115.700 0.125 0.000 2.368 38 S HA -0.142 4.333 4.470 0.008 0.000 0.225 38 S C 2.049 176.718 174.600 0.115 0.000 1.030 38 S CA 1.096 59.420 58.200 0.206 0.000 0.999 38 S CB -0.183 63.183 63.200 0.277 0.000 0.844 38 S HN 0.138 nan 8.310 nan 0.000 0.459 39 V N 2.101 122.083 119.914 0.112 0.000 2.332 39 V HA -0.215 3.910 4.120 0.008 0.000 0.248 39 V C 2.453 178.531 176.094 -0.027 0.000 1.055 39 V CA 1.767 64.100 62.300 0.054 0.000 1.038 39 V CB -0.622 31.199 31.823 -0.003 0.000 0.651 39 V HN 0.399 nan 8.190 nan 0.000 0.450 40 R N -0.404 120.060 120.500 -0.060 0.000 2.092 40 R HA -0.064 4.281 4.340 0.008 0.000 0.231 40 R C 2.522 178.716 176.300 -0.177 0.000 1.119 40 R CA 1.171 57.208 56.100 -0.104 0.000 0.970 40 R CB -0.313 29.929 30.300 -0.098 0.000 0.864 40 R HN 0.484 nan 8.270 nan 0.000 0.440 41 R N 0.559 120.890 120.500 -0.282 0.000 2.090 41 R HA -0.026 4.319 4.340 0.008 0.000 0.228 41 R C 2.325 178.376 176.300 -0.415 0.000 1.110 41 R CA 0.954 56.732 56.100 -0.536 0.000 0.973 41 R CB -0.333 29.284 30.300 -1.139 0.000 0.869 41 R HN 0.220 nan 8.270 nan 0.000 0.440 42 L N 0.399 121.489 121.223 -0.222 0.000 2.093 42 L HA -0.116 4.229 4.340 0.008 0.000 0.208 42 L C 2.684 179.536 176.870 -0.030 0.000 1.085 42 L CA 1.067 55.853 54.840 -0.089 0.000 0.755 42 L CB -0.544 41.530 42.059 0.026 0.000 0.904 42 L HN 0.204 nan 8.230 nan 0.000 0.435 43 A N 0.014 122.810 122.820 -0.040 0.000 1.902 43 A HA -0.221 4.104 4.320 0.008 0.000 0.217 43 A C 2.146 179.713 177.584 -0.028 0.000 1.181 43 A CA 1.607 53.634 52.037 -0.015 0.000 0.623 43 A CB -0.410 18.567 19.000 -0.037 0.000 0.818 43 A HN 0.440 nan 8.150 nan 0.000 0.443 44 E N -0.237 119.912 120.200 -0.085 0.000 2.153 44 E HA -0.106 4.249 4.350 0.008 0.000 0.194 44 E C 1.640 178.207 176.600 -0.056 0.000 0.988 44 E CA 0.868 57.217 56.400 -0.086 0.000 0.811 44 E CB -0.230 29.380 29.700 -0.149 0.000 0.746 44 E HN 0.613 nan 8.360 nan 0.000 0.466 45 L N -0.704 120.486 121.223 -0.056 0.000 2.478 45 L HA 0.059 4.404 4.340 0.008 0.000 0.223 45 L C 1.379 178.295 176.870 0.076 0.000 1.140 45 L CA 0.581 55.419 54.840 -0.003 0.000 0.842 45 L CB 0.019 42.066 42.059 -0.021 0.000 0.953 45 L HN 0.351 nan 8.230 nan 0.000 0.452 46 G N -0.287 108.571 108.800 0.095 0.000 2.148 46 G HA2 -0.197 3.769 3.960 0.008 0.000 0.203 46 G HA3 -0.197 3.769 3.960 0.008 0.000 0.203 46 G C 0.347 175.398 174.900 0.251 0.000 0.993 46 G CA -0.098 45.096 45.100 0.156 0.000 0.661 46 G HN 0.452 nan 8.290 nan 0.000 0.518 47 A N -0.603 122.378 122.820 0.268 0.000 2.366 47 A HA 0.639 4.964 4.320 0.008 0.000 0.249 47 A C 0.894 178.664 177.584 0.309 0.000 1.084 47 A CA 1.191 53.470 52.037 0.403 0.000 0.794 47 A CB 0.401 19.681 19.000 0.467 0.000 1.034 47 A HN 1.137 nan 8.150 nan 0.000 0.491 48 H N -0.053 119.148 119.070 0.218 0.000 2.486 48 H HA 0.405 4.966 4.556 0.008 0.000 0.287 48 H C 0.782 176.183 175.328 0.121 0.000 1.010 48 H CA 1.451 57.567 56.048 0.113 0.000 1.324 48 H CB 0.307 30.092 29.762 0.037 0.000 1.446 48 H HN 0.936 nan 8.280 nan 0.000 0.537 49 G N -0.755 108.139 108.800 0.157 0.000 2.488 49 G HA2 0.442 4.407 3.960 0.008 0.000 0.301 49 G HA3 0.442 4.407 3.960 0.008 0.000 0.301 49 G C -1.538 173.522 174.900 0.266 0.000 1.339 49 G CA -0.307 44.851 45.100 0.097 0.000 0.803 49 G HN 0.558 nan 8.290 nan 0.000 0.482 50 V N -2.370 117.706 119.914 0.270 0.000 3.102 50 V HA 0.991 5.116 4.120 0.008 0.000 0.312 50 V C 0.040 176.379 176.094 0.407 0.000 1.135 50 V CA -0.056 62.468 62.300 0.373 0.000 1.022 50 V CB 1.351 33.417 31.823 0.404 0.000 1.056 50 V HN 1.641 nan 8.190 nan 0.000 0.436 51 T N -0.174 114.633 114.554 0.421 0.000 2.916 51 T HA 0.938 5.293 4.350 0.008 0.000 0.292 51 T C -0.895 174.127 174.700 0.536 0.000 1.064 51 T CA -0.547 61.772 62.100 0.364 0.000 1.011 51 T CB 2.032 71.007 68.868 0.178 0.000 1.152 51 T HN 1.936 nan 8.240 nan 0.000 0.510 52 F N -1.659 118.487 119.950 0.327 0.000 2.693 52 F HA 0.741 5.275 4.527 0.012 0.000 0.309 52 F C -1.098 174.788 175.800 0.144 0.000 1.129 52 F CA -1.390 56.820 58.000 0.350 0.000 0.948 52 F CB 0.624 39.699 39.000 0.125 0.000 1.315 52 F HN 0.742 nan 8.300 nan 0.000 0.447 53 H N 1.060 120.284 119.070 0.257 0.000 2.482 53 H HA 0.247 4.808 4.556 0.008 0.000 0.344 53 H C 0.433 175.926 175.328 0.275 0.000 1.151 53 H CA 0.384 56.452 56.048 0.033 0.000 1.300 53 H CB 1.207 30.951 29.762 -0.030 0.000 1.494 53 H HN 0.713 nan 8.280 nan 0.000 0.542 54 D N 0.685 121.285 120.400 0.333 0.000 2.133 54 D HA -0.209 4.436 4.640 0.008 0.000 0.195 54 D C 0.715 177.144 176.300 0.216 0.000 0.997 54 D CA 1.373 55.572 54.000 0.331 0.000 0.840 54 D CB -0.198 40.731 40.800 0.216 0.000 0.947 54 D HN 0.507 nan 8.370 nan 0.000 0.452 55 D N 0.253 120.755 120.400 0.169 0.000 2.348 55 D HA -0.073 4.572 4.640 0.008 0.000 0.216 55 D C 1.255 177.625 176.300 0.116 0.000 0.970 55 D CA 0.587 54.658 54.000 0.118 0.000 0.889 55 D CB -0.136 40.716 40.800 0.087 0.000 0.912 55 D HN 0.292 nan 8.370 nan 0.000 0.524 56 D N -0.053 120.467 120.400 0.201 0.000 2.162 56 D HA -0.074 4.571 4.640 0.008 0.000 0.203 56 D C 2.044 178.384 176.300 0.068 0.000 0.967 56 D CA 0.293 54.420 54.000 0.212 0.000 0.840 56 D CB 0.115 41.158 40.800 0.405 0.000 0.972 56 D HN 0.181 nan 8.370 nan 0.000 0.482 57 L N 0.115 121.329 121.223 -0.013 0.000 2.168 57 L HA 0.206 4.551 4.340 0.008 0.000 0.203 57 L C 0.389 177.125 176.870 -0.224 0.000 1.078 57 L CA 1.058 55.758 54.840 -0.233 0.000 0.780 57 L CB 0.191 41.925 42.059 -0.542 0.000 0.939 57 L HN -0.186 nan 8.230 nan 0.000 0.451 58 I N 0.619 121.095 120.570 -0.156 0.000 2.418 58 I HA 0.344 4.519 4.170 0.008 0.000 0.287 58 I C -2.272 173.758 176.117 -0.145 0.000 1.008 58 I CA -1.989 59.182 61.300 -0.215 0.000 1.104 58 I CB 1.473 39.433 38.000 -0.066 0.000 1.264 58 I HN -0.047 nan 8.210 nan 0.000 0.438 59 P HA -0.045 nan 4.420 nan 0.000 0.265 59 P C -0.420 176.910 177.300 0.050 0.000 1.193 59 P CA -0.086 62.989 63.100 -0.042 0.000 0.765 59 P CB 0.246 31.918 31.700 -0.047 0.000 0.823 60 F N 3.245 123.186 119.950 -0.015 0.000 2.612 60 F HA 0.227 4.759 4.527 0.008 0.000 0.389 60 F C 1.579 177.375 175.800 -0.007 0.000 1.055 60 F CA 1.952 59.948 58.000 -0.007 0.000 1.232 60 F CB -0.286 38.711 39.000 -0.004 0.000 1.044 60 F HN 0.679 nan 8.300 nan 0.000 0.560 61 G N 3.530 112.047 108.800 -0.472 0.000 2.179 61 G HA2 -0.166 3.799 3.960 0.008 0.000 0.260 61 G HA3 -0.166 3.799 3.960 0.008 0.000 0.260 61 G C 0.279 175.128 174.900 -0.084 0.000 0.977 61 G CA -0.019 44.931 45.100 -0.250 0.000 0.641 61 G HN 1.355 nan 8.290 nan 0.000 0.533 62 A N 0.143 122.935 122.820 -0.047 0.000 2.483 62 A HA 0.628 4.953 4.320 0.008 0.000 0.238 62 A C 1.010 178.597 177.584 0.006 0.000 1.070 62 A CA 1.431 53.480 52.037 0.020 0.000 0.770 62 A CB 0.270 19.313 19.000 0.072 0.000 1.008 62 A HN 1.552 nan 8.150 nan 0.000 0.497 63 T N -0.047 114.522 114.554 0.026 0.000 2.748 63 T HA 0.104 4.459 4.350 0.008 0.000 0.304 63 T C 0.831 175.545 174.700 0.024 0.000 1.041 63 T CA 0.244 62.353 62.100 0.015 0.000 1.033 63 T CB 0.155 69.034 68.868 0.018 0.000 0.995 63 T HN 0.582 nan 8.240 nan 0.000 0.536 64 D N 1.142 121.551 120.400 0.016 0.000 2.221 64 D HA -0.045 4.600 4.640 0.008 0.000 0.204 64 D C 2.178 178.493 176.300 0.025 0.000 0.982 64 D CA 1.065 55.077 54.000 0.021 0.000 0.857 64 D CB -0.263 40.547 40.800 0.016 0.000 0.934 64 D HN 0.442 nan 8.370 nan 0.000 0.475 65 S N -0.167 115.545 115.700 0.019 0.000 2.357 65 S HA -0.106 4.369 4.470 0.008 0.000 0.221 65 S C 1.741 176.344 174.600 0.005 0.000 1.031 65 S CA 0.856 59.062 58.200 0.010 0.000 0.982 65 S CB 0.047 63.250 63.200 0.005 0.000 0.853 65 S HN 0.237 nan 8.310 nan 0.000 0.458 66 E N 0.631 120.844 120.200 0.022 0.000 2.106 66 E HA -0.137 4.218 4.350 0.008 0.000 0.192 66 E C 2.301 178.965 176.600 0.106 0.000 0.984 66 E CA 0.699 57.111 56.400 0.021 0.000 0.806 66 E CB -0.130 29.630 29.700 0.100 0.000 0.750 66 E HN 0.357 nan 8.360 nan 0.000 0.458 67 R N 0.960 121.544 120.500 0.140 0.000 2.080 67 R HA -0.180 4.165 4.340 0.008 0.000 0.236 67 R C 2.287 178.653 176.300 0.110 0.000 1.137 67 R CA 1.570 57.765 56.100 0.157 0.000 0.943 67 R CB -0.306 30.042 30.300 0.079 0.000 0.846 67 R HN 0.156 nan 8.270 nan 0.000 0.431 68 A N 0.685 123.538 122.820 0.055 0.000 1.940 68 A HA -0.221 4.104 4.320 0.008 0.000 0.219 68 A C 1.990 179.584 177.584 0.015 0.000 1.176 68 A CA 1.851 53.910 52.037 0.036 0.000 0.631 68 A CB -0.532 18.481 19.000 0.023 0.000 0.814 68 A HN 0.551 nan 8.150 nan 0.000 0.446 69 E N -0.950 119.227 120.200 -0.038 0.000 2.058 69 E HA -0.196 4.159 4.350 0.008 0.000 0.194 69 E C 2.029 178.568 176.600 -0.102 0.000 0.997 69 E CA 1.475 57.811 56.400 -0.107 0.000 0.801 69 E CB -0.210 29.363 29.700 -0.212 0.000 0.746 69 E HN 0.728 nan 8.360 nan 0.000 0.450 70 H N -0.197 118.886 119.070 0.021 0.000 2.353 70 H HA -0.107 4.455 4.556 0.009 0.000 0.300 70 H C 2.323 177.670 175.328 0.030 0.000 1.090 70 H CA 1.421 57.480 56.048 0.019 0.000 1.327 70 H CB -0.251 29.509 29.762 -0.005 0.000 1.383 70 H HN 0.245 nan 8.280 nan 0.000 0.508 71 I N 0.713 121.368 120.570 0.141 0.000 2.226 71 I HA -0.248 3.927 4.170 0.008 0.000 0.245 71 I C 2.705 178.901 176.117 0.133 0.000 1.100 71 I CA 1.107 62.475 61.300 0.115 0.000 1.374 71 I CB -0.192 37.855 38.000 0.078 0.000 1.057 71 I HN 0.118 nan 8.210 nan 0.000 0.413 72 K N 1.175 121.624 120.400 0.081 0.000 2.009 72 K HA -0.196 4.129 4.320 0.008 0.000 0.210 72 K C 2.333 178.972 176.600 0.065 0.000 1.049 72 K CA 1.554 57.874 56.287 0.056 0.000 0.929 72 K CB -0.032 32.483 32.500 0.024 0.000 0.714 72 K HN 0.184 nan 8.250 nan 0.000 0.440 73 R N -0.628 119.918 120.500 0.077 0.000 2.096 73 R HA -0.151 4.194 4.340 0.008 0.000 0.235 73 R C 2.290 178.669 176.300 0.131 0.000 1.127 73 R CA 1.560 57.710 56.100 0.084 0.000 0.968 73 R CB -0.414 29.938 30.300 0.086 0.000 0.861 73 R HN 0.235 nan 8.270 nan 0.000 0.440 74 F N 1.709 121.660 119.950 0.001 0.000 2.113 74 F HA -0.117 4.414 4.527 0.008 0.000 0.297 74 F C 2.265 178.054 175.800 -0.018 0.000 1.103 74 F CA 1.419 59.410 58.000 -0.014 0.000 1.248 74 F CB -0.087 38.879 39.000 -0.057 0.000 0.999 74 F HN -0.205 nan 8.300 nan 0.000 0.475 75 R N -0.059 120.446 120.500 0.009 0.000 2.120 75 R HA -0.213 4.132 4.340 0.008 0.000 0.234 75 R C 2.325 178.563 176.300 -0.104 0.000 1.123 75 R CA 1.532 57.575 56.100 -0.095 0.000 0.975 75 R CB -0.594 29.706 30.300 -0.001 0.000 0.866 75 R HN 0.498 nan 8.270 nan 0.000 0.446 76 Q N -0.028 119.740 119.800 -0.053 0.000 2.050 76 Q HA -0.142 4.203 4.340 0.008 0.000 0.202 76 Q C 2.008 177.960 176.000 -0.081 0.000 0.980 76 Q CA 1.924 57.697 55.803 -0.049 0.000 0.840 76 Q CB -0.279 28.447 28.738 -0.020 0.000 0.898 76 Q HN 0.397 nan 8.270 nan 0.000 0.424 77 G N 0.989 109.728 108.800 -0.102 0.000 2.418 77 G HA2 -0.223 3.743 3.960 0.008 0.000 0.217 77 G HA3 -0.223 3.743 3.960 0.008 0.000 0.217 77 G C 1.410 176.204 174.900 -0.176 0.000 1.158 77 G CA 0.833 45.861 45.100 -0.121 0.000 0.771 77 G HN 0.317 nan 8.290 nan 0.000 0.545 78 L N 0.368 121.423 121.223 -0.280 0.000 2.017 78 L HA -0.064 4.281 4.340 0.008 0.000 0.208 78 L C 2.565 179.342 176.870 -0.154 0.000 1.073 78 L CA 1.262 55.942 54.840 -0.266 0.000 0.745 78 L CB -0.442 41.403 42.059 -0.357 0.000 0.894 78 L HN 0.077 nan 8.230 nan 0.000 0.432 79 D N 0.127 120.451 120.400 -0.125 0.000 2.123 79 D HA -0.187 4.458 4.640 0.008 0.000 0.196 79 D C 2.127 178.387 176.300 -0.068 0.000 0.992 79 D CA 1.205 55.157 54.000 -0.081 0.000 0.833 79 D CB -0.065 40.697 40.800 -0.062 0.000 0.954 79 D HN 0.399 nan 8.370 nan 0.000 0.455 80 E N -0.608 119.550 120.200 -0.070 0.000 2.208 80 E HA -0.074 4.281 4.350 0.008 0.000 0.193 80 E C 1.759 178.326 176.600 -0.056 0.000 0.988 80 E CA 1.312 57.678 56.400 -0.056 0.000 0.828 80 E CB 0.103 29.771 29.700 -0.053 0.000 0.763 80 E HN 0.387 nan 8.360 nan 0.000 0.478 81 T N -3.922 110.590 114.554 -0.069 0.000 3.014 81 T HA 0.274 4.629 4.350 0.008 0.000 0.250 81 T C 1.566 176.231 174.700 -0.058 0.000 1.060 81 T CA 0.309 62.372 62.100 -0.062 0.000 1.040 81 T CB 0.819 69.645 68.868 -0.069 0.000 0.971 81 T HN 0.214 nan 8.240 nan 0.000 0.497 82 G N 1.911 110.669 108.800 -0.069 0.000 2.148 82 G HA2 -0.221 3.744 3.960 0.008 0.000 0.254 82 G HA3 -0.221 3.744 3.960 0.008 0.000 0.254 82 G C 0.100 174.944 174.900 -0.092 0.000 0.981 82 G CA 0.091 45.150 45.100 -0.068 0.000 0.670 82 G HN 0.453 nan 8.290 nan 0.000 0.528 83 M N 0.463 120.001 119.600 -0.102 0.000 2.228 83 M HA 0.288 4.773 4.480 0.008 0.000 0.351 83 M C 0.937 177.156 176.300 -0.135 0.000 1.233 83 M CA 0.634 55.864 55.300 -0.116 0.000 1.129 83 M CB 0.671 33.221 32.600 -0.084 0.000 1.604 83 M HN 0.190 nan 8.290 nan 0.000 0.457 84 K N 1.365 121.653 120.400 -0.187 0.000 2.132 84 K HA 0.621 4.946 4.320 0.008 0.000 0.241 84 K C -0.749 175.850 176.600 -0.002 0.000 1.000 84 K CA -0.754 55.453 56.287 -0.133 0.000 0.911 84 K CB 1.369 33.723 32.500 -0.243 0.000 1.093 84 K HN 0.389 nan 8.250 nan 0.000 0.460 85 V N 3.211 123.169 119.914 0.073 0.000 2.383 85 V HA 0.139 4.264 4.120 0.008 0.000 0.264 85 V C -2.208 173.975 176.094 0.149 0.000 1.001 85 V CA -1.159 61.258 62.300 0.195 0.000 0.828 85 V CB 0.968 32.980 31.823 0.314 0.000 1.069 85 V HN 0.644 nan 8.190 nan 0.000 0.451 86 P HA 0.041 nan 4.420 nan 0.000 0.222 86 P C 0.371 177.712 177.300 0.069 0.000 1.153 86 P CA 0.928 64.097 63.100 0.116 0.000 0.798 86 P CB 0.398 32.198 31.700 0.167 0.000 0.796 87 M N -0.669 118.946 119.600 0.025 0.000 2.484 87 M HA 0.672 5.157 4.480 0.008 0.000 0.289 87 M C -2.067 174.085 176.300 -0.247 0.000 1.206 87 M CA -0.987 54.224 55.300 -0.148 0.000 0.892 87 M CB 2.405 34.802 32.600 -0.338 0.000 1.712 87 M HN -0.171 nan 8.290 nan 0.000 0.462 88 A N 1.878 124.435 122.820 -0.439 0.000 2.556 88 A HA 0.890 5.215 4.320 0.008 0.000 0.294 88 A C -1.094 175.906 177.584 -0.974 0.000 1.091 88 A CA -0.427 51.149 52.037 -0.768 0.000 0.704 88 A CB 2.001 20.519 19.000 -0.802 0.000 1.300 88 A HN 0.883 nan 8.150 nan 0.000 0.406 89 T N -0.654 113.356 114.554 -0.906 0.000 2.787 89 T HA 0.721 5.076 4.350 0.008 0.000 0.297 89 T C -0.969 173.550 174.700 -0.302 0.000 1.221 89 T CA 0.009 61.628 62.100 -0.802 0.000 1.006 89 T CB 1.603 70.117 68.868 -0.591 0.000 1.328 89 T HN 0.912 nan 8.240 nan 0.000 0.509 90 T N 3.069 117.613 114.554 -0.017 0.000 2.855 90 T HA 0.464 4.820 4.350 0.008 0.000 0.281 90 T C -0.299 174.454 174.700 0.088 0.000 1.007 90 T CA -0.776 61.391 62.100 0.110 0.000 1.009 90 T CB 1.028 69.972 68.868 0.127 0.000 0.983 90 T HN 0.554 nan 8.240 nan 0.000 0.455 91 N N 2.959 121.618 118.700 -0.069 0.000 2.439 91 N HA 0.170 4.915 4.740 0.008 0.000 0.243 91 N C -0.533 174.591 175.510 -0.645 0.000 1.088 91 N CA -0.308 52.422 53.050 -0.533 0.000 0.940 91 N CB 0.072 38.168 38.487 -0.652 0.000 1.180 91 N HN 0.575 nan 8.380 nan 0.000 0.505 92 L N 4.741 125.551 121.223 -0.689 0.000 3.141 92 L HA 0.287 4.632 4.340 0.008 0.000 0.263 92 L C -0.018 176.440 176.870 -0.687 0.000 1.312 92 L CA -0.200 53.986 54.840 -1.089 0.000 1.012 92 L CB -0.361 41.112 42.059 -0.976 0.000 1.408 92 L HN 0.490 nan 8.230 nan 0.000 0.559 93 F N -5.291 114.484 119.950 -0.292 0.000 2.897 93 F HA 0.218 4.750 4.527 0.009 0.000 0.364 93 F C 1.616 177.437 175.800 0.034 0.000 0.940 93 F CA -0.206 57.723 58.000 -0.119 0.000 1.106 93 F CB -0.196 38.691 39.000 -0.188 0.000 1.034 93 F HN -0.242 nan 8.300 nan 0.000 0.583 94 T N -0.204 114.261 114.554 -0.149 0.000 2.770 94 T HA -0.078 4.277 4.350 0.008 0.000 0.258 94 T C 0.679 175.386 174.700 0.011 0.000 1.039 94 T CA 1.194 63.294 62.100 -0.001 0.000 1.143 94 T CB -0.528 68.272 68.868 -0.113 0.000 0.866 94 T HN 0.311 nan 8.240 nan 0.000 0.428 95 H N 2.229 121.238 119.070 -0.101 0.000 2.848 95 H HA 0.036 4.597 4.556 0.008 0.000 0.341 95 H C -1.798 173.429 175.328 -0.168 0.000 1.060 95 H CA -1.512 54.376 56.048 -0.268 0.000 1.444 95 H CB 1.333 30.733 29.762 -0.602 0.000 1.446 95 H HN -0.025 nan 8.280 nan 0.000 0.583 96 P HA -0.204 nan 4.420 nan 0.000 0.218 96 P C 1.598 178.739 177.300 -0.265 0.000 1.146 96 P CA 0.686 63.562 63.100 -0.373 0.000 0.820 96 P CB 0.203 31.635 31.700 -0.446 0.000 0.778 97 V N -1.638 118.100 119.914 -0.293 0.000 2.568 97 V HA -0.188 3.937 4.120 0.008 0.000 0.253 97 V C 1.208 177.109 176.094 -0.322 0.000 1.072 97 V CA 1.650 63.776 62.300 -0.290 0.000 1.084 97 V CB -0.999 30.623 31.823 -0.335 0.000 0.676 97 V HN -0.025 nan 8.190 nan 0.000 0.469 98 F N 0.924 120.897 119.950 0.039 0.000 2.645 98 F HA 0.223 4.756 4.527 0.011 0.000 0.300 98 F C 1.948 177.731 175.800 -0.029 0.000 1.115 98 F CA 0.028 58.035 58.000 0.011 0.000 1.355 98 F CB -0.648 38.351 39.000 -0.001 0.000 1.026 98 F HN 0.283 nan 8.300 nan 0.000 0.536 99 K N -0.386 120.052 120.400 0.064 0.000 2.218 99 K HA -0.236 4.089 4.320 0.008 0.000 0.205 99 K C 0.772 177.381 176.600 0.016 0.000 1.046 99 K CA 2.121 58.420 56.287 0.020 0.000 0.933 99 K CB -0.193 32.290 32.500 -0.028 0.000 0.728 99 K HN 0.182 nan 8.250 nan 0.000 0.454 100 D N 0.172 120.591 120.400 0.031 0.000 2.501 100 D HA 0.210 4.856 4.640 0.008 0.000 0.224 100 D C -0.041 176.273 176.300 0.023 0.000 1.202 100 D CA 0.615 54.623 54.000 0.014 0.000 0.829 100 D CB 0.847 41.653 40.800 0.010 0.000 1.023 100 D HN 0.477 nan 8.370 nan 0.000 0.499 101 G N -1.772 107.057 108.800 0.048 0.000 2.479 101 G HA2 0.197 4.162 3.960 0.008 0.000 0.686 101 G HA3 0.197 4.162 3.960 0.008 0.000 0.686 101 G C 0.529 175.498 174.900 0.114 0.000 1.295 101 G CA -0.339 44.769 45.100 0.013 0.000 0.922 101 G HN 0.315 nan 8.290 nan 0.000 0.582 102 G N -1.419 107.353 108.800 -0.047 0.000 2.764 102 G HA2 0.430 4.395 3.960 0.008 0.000 0.218 102 G HA3 0.430 4.395 3.960 0.008 0.000 0.218 102 G C 1.368 176.331 174.900 0.105 0.000 1.304 102 G CA 1.161 46.244 45.100 -0.027 0.000 0.847 102 G HN 0.519 nan 8.290 nan 0.000 0.610 103 F N 2.169 122.078 119.950 -0.068 0.000 2.407 103 F HA 0.118 4.647 4.527 0.003 0.000 0.299 103 F C 2.581 178.357 175.800 -0.041 0.000 1.097 103 F CA 1.242 59.192 58.000 -0.084 0.000 1.422 103 F CB -0.605 38.289 39.000 -0.177 0.000 1.067 103 F HN 0.271 nan 8.300 nan 0.000 0.539 104 T N -2.658 111.978 114.554 0.137 0.000 3.252 104 T HA 0.659 5.014 4.350 0.008 0.000 0.286 104 T C 0.496 175.229 174.700 0.056 0.000 1.013 104 T CA -0.127 62.020 62.100 0.078 0.000 0.914 104 T CB -0.553 68.339 68.868 0.040 0.000 1.131 104 T HN 0.095 nan 8.240 nan 0.000 0.529 105 A N 1.678 124.545 122.820 0.077 0.000 2.466 105 A HA 0.395 4.720 4.320 0.008 0.000 0.238 105 A C 1.361 178.977 177.584 0.052 0.000 1.074 105 A CA -0.428 51.650 52.037 0.067 0.000 0.774 105 A CB 0.107 19.170 19.000 0.104 0.000 1.015 105 A HN 0.356 nan 8.150 nan 0.000 0.498 106 N N 0.638 119.358 118.700 0.034 0.000 2.188 106 N HA -0.068 4.677 4.740 0.008 0.000 0.184 106 N C -0.228 175.299 175.510 0.028 0.000 1.018 106 N CA 0.963 54.028 53.050 0.026 0.000 0.858 106 N CB -0.112 38.384 38.487 0.014 0.000 0.989 106 N HN 0.647 nan 8.380 nan 0.000 0.426 107 D N 0.693 121.111 120.400 0.030 0.000 2.343 107 D HA 0.006 4.651 4.640 0.008 0.000 0.255 107 D C 1.199 177.526 176.300 0.044 0.000 1.187 107 D CA 0.014 54.030 54.000 0.028 0.000 0.875 107 D CB 1.306 42.116 40.800 0.017 0.000 1.136 107 D HN 0.122 nan 8.370 nan 0.000 0.469 108 R N 2.423 122.945 120.500 0.037 0.000 2.081 108 R HA -0.170 4.175 4.340 0.008 0.000 0.235 108 R C 1.296 177.630 176.300 0.057 0.000 1.131 108 R CA 1.616 57.742 56.100 0.044 0.000 0.960 108 R CB 0.157 30.475 30.300 0.030 0.000 0.856 108 R HN 0.453 nan 8.270 nan 0.000 0.436 109 D N -0.341 120.086 120.400 0.046 0.000 2.178 109 D HA -0.125 4.520 4.640 0.008 0.000 0.201 109 D C 1.836 178.196 176.300 0.099 0.000 0.980 109 D CA 0.903 54.936 54.000 0.054 0.000 0.842 109 D CB -0.457 40.355 40.800 0.019 0.000 0.948 109 D HN 0.174 nan 8.370 nan 0.000 0.472 110 V N 0.833 120.805 119.914 0.097 0.000 2.358 110 V HA -0.170 3.955 4.120 0.008 0.000 0.246 110 V C 2.709 178.960 176.094 0.263 0.000 1.047 110 V CA 1.625 64.022 62.300 0.162 0.000 1.035 110 V CB -0.484 31.402 31.823 0.104 0.000 0.658 110 V HN 0.160 nan 8.190 nan 0.000 0.452 111 R N -0.077 120.538 120.500 0.191 0.000 2.096 111 R HA -0.124 4.221 4.340 0.008 0.000 0.235 111 R C 2.498 178.906 176.300 0.179 0.000 1.127 111 R CA 1.346 57.564 56.100 0.198 0.000 0.968 111 R CB -0.378 29.999 30.300 0.128 0.000 0.861 111 R HN 0.503 nan 8.270 nan 0.000 0.440 112 R N -0.295 120.292 120.500 0.145 0.000 2.066 112 R HA -0.168 4.177 4.340 0.008 0.000 0.232 112 R C 2.237 178.632 176.300 0.158 0.000 1.131 112 R CA 1.543 57.711 56.100 0.113 0.000 0.955 112 R CB -0.548 29.806 30.300 0.091 0.000 0.851 112 R HN 0.255 nan 8.270 nan 0.000 0.432 113 Y N 1.654 122.008 120.300 0.091 0.000 2.181 113 Y HA -0.208 4.347 4.550 0.009 0.000 0.288 113 Y C 2.286 178.302 175.900 0.194 0.000 1.146 113 Y CA 1.137 59.302 58.100 0.109 0.000 1.164 113 Y CB -0.480 38.034 38.460 0.090 0.000 0.982 113 Y HN 0.056 nan 8.280 nan 0.000 0.515 114 A N 0.405 123.358 122.820 0.221 0.000 1.908 114 A HA -0.189 4.137 4.320 0.008 0.000 0.218 114 A C 2.363 180.025 177.584 0.129 0.000 1.181 114 A CA 1.968 54.106 52.037 0.168 0.000 0.627 114 A CB -1.212 17.958 19.000 0.283 0.000 0.818 114 A HN 0.563 nan 8.150 nan 0.000 0.445 115 L N -1.141 120.165 121.223 0.138 0.000 2.046 115 L HA -0.179 4.167 4.340 0.008 0.000 0.208 115 L C 2.905 179.736 176.870 -0.065 0.000 1.077 115 L CA 1.074 55.925 54.840 0.019 0.000 0.747 115 L CB -0.391 41.614 42.059 -0.090 0.000 0.896 115 L HN 0.280 nan 8.230 nan 0.000 0.432 116 R N 0.145 120.596 120.500 -0.082 0.000 2.081 116 R HA -0.182 4.163 4.340 0.008 0.000 0.235 116 R C 2.177 178.387 176.300 -0.150 0.000 1.131 116 R CA 1.258 57.288 56.100 -0.116 0.000 0.960 116 R CB -0.526 29.738 30.300 -0.061 0.000 0.856 116 R HN 0.339 nan 8.270 nan 0.000 0.436 117 K N 0.081 120.338 120.400 -0.237 0.000 2.057 117 K HA -0.107 4.218 4.320 0.008 0.000 0.207 117 K C 1.854 178.404 176.600 -0.083 0.000 1.049 117 K CA 1.798 57.951 56.287 -0.224 0.000 0.931 117 K CB 0.023 32.303 32.500 -0.367 0.000 0.714 117 K HN 0.065 nan 8.250 nan 0.000 0.440 118 T N 1.421 115.951 114.554 -0.041 0.000 2.674 118 T HA -0.105 4.250 4.350 0.008 0.000 0.265 118 T C 1.815 176.486 174.700 -0.048 0.000 1.039 118 T CA 1.530 63.655 62.100 0.041 0.000 1.150 118 T CB -0.171 68.787 68.868 0.151 0.000 0.864 118 T HN 0.180 nan 8.240 nan 0.000 0.427 119 I N 0.680 121.176 120.570 -0.123 0.000 2.264 119 I HA -0.209 3.966 4.170 0.008 0.000 0.248 119 I C 2.821 178.868 176.117 -0.116 0.000 1.111 119 I CA 1.263 62.424 61.300 -0.231 0.000 1.382 119 I CB -0.332 37.377 38.000 -0.486 0.000 1.060 119 I HN 0.143 nan 8.210 nan 0.000 0.418 120 R N 0.868 121.326 120.500 -0.070 0.000 2.081 120 R HA -0.210 4.135 4.340 0.008 0.000 0.235 120 R C 2.043 178.381 176.300 0.063 0.000 1.131 120 R CA 1.960 58.060 56.100 -0.000 0.000 0.960 120 R CB -0.204 30.089 30.300 -0.011 0.000 0.856 120 R HN 0.266 nan 8.270 nan 0.000 0.436 121 N N 0.218 118.967 118.700 0.081 0.000 2.409 121 N HA -0.020 4.725 4.740 0.008 0.000 0.179 121 N C 1.564 177.169 175.510 0.159 0.000 1.032 121 N CA 0.683 53.843 53.050 0.185 0.000 0.898 121 N CB 0.058 38.711 38.487 0.277 0.000 0.971 121 N HN 0.235 nan 8.380 nan 0.000 0.441 122 I N 0.173 120.717 120.570 -0.043 0.000 2.252 122 I HA -0.229 3.946 4.170 0.008 0.000 0.245 122 I C 1.392 177.518 176.117 0.015 0.000 1.102 122 I CA 0.945 62.148 61.300 -0.161 0.000 1.385 122 I CB -0.213 37.705 38.000 -0.136 0.000 1.064 122 I HN 0.120 nan 8.210 nan 0.000 0.414 123 D N 0.744 121.220 120.400 0.127 0.000 2.097 123 D HA -0.187 4.458 4.640 0.008 0.000 0.195 123 D C 2.011 178.346 176.300 0.058 0.000 0.989 123 D CA 1.198 55.271 54.000 0.121 0.000 0.827 123 D CB -0.338 40.584 40.800 0.203 0.000 0.966 123 D HN 0.167 nan 8.370 nan 0.000 0.456 124 L N 0.955 122.255 121.223 0.127 0.000 2.017 124 L HA -0.077 4.268 4.340 0.008 0.000 0.208 124 L C 2.134 179.132 176.870 0.214 0.000 1.073 124 L CA 1.917 56.861 54.840 0.173 0.000 0.745 124 L CB -0.904 41.293 42.059 0.229 0.000 0.894 124 L HN -0.017 nan 8.230 nan 0.000 0.432 125 A N -0.919 122.051 122.820 0.250 0.000 1.892 125 A HA -0.205 4.121 4.320 0.008 0.000 0.218 125 A C 2.286 179.923 177.584 0.089 0.000 1.188 125 A CA 2.389 54.573 52.037 0.245 0.000 0.631 125 A CB -1.290 17.872 19.000 0.270 0.000 0.822 125 A HN 0.328 nan 8.150 nan 0.000 0.447 126 V N 0.023 119.890 119.914 -0.079 0.000 2.332 126 V HA -0.297 3.828 4.120 0.008 0.000 0.248 126 V C 2.547 178.577 176.094 -0.107 0.000 1.055 126 V CA 2.411 64.578 62.300 -0.222 0.000 1.038 126 V CB -0.782 30.631 31.823 -0.684 0.000 0.651 126 V HN 0.802 nan 8.190 nan 0.000 0.450 127 E N 0.063 120.231 120.200 -0.052 0.000 2.085 127 E HA -0.234 4.122 4.350 0.008 0.000 0.194 127 E C 2.014 178.640 176.600 0.044 0.000 0.994 127 E CA 1.432 57.836 56.400 0.007 0.000 0.801 127 E CB -0.145 29.581 29.700 0.044 0.000 0.743 127 E HN 0.593 nan 8.360 nan 0.000 0.453 128 L N -0.839 120.443 121.223 0.098 0.000 2.610 128 L HA 0.129 4.474 4.340 0.008 0.000 0.232 128 L C 1.488 178.415 176.870 0.094 0.000 1.149 128 L CA 0.524 55.441 54.840 0.127 0.000 0.872 128 L CB 0.168 42.380 42.059 0.254 0.000 0.992 128 L HN 0.498 nan 8.230 nan 0.000 0.447 129 G N -0.374 108.460 108.800 0.056 0.000 2.159 129 G HA2 -0.226 3.739 3.960 0.008 0.000 0.227 129 G HA3 -0.226 3.739 3.960 0.008 0.000 0.227 129 G C 0.402 175.323 174.900 0.035 0.000 0.986 129 G CA -0.146 44.972 45.100 0.031 0.000 0.651 129 G HN 0.457 nan 8.290 nan 0.000 0.523 130 A N -0.183 122.672 122.820 0.058 0.000 2.511 130 A HA 0.575 4.900 4.320 0.008 0.000 0.242 130 A C 1.124 178.707 177.584 -0.001 0.000 1.069 130 A CA 1.355 53.419 52.037 0.045 0.000 0.763 130 A CB 0.241 19.276 19.000 0.058 0.000 1.001 130 A HN 0.569 nan 8.150 nan 0.000 0.498 131 Q N 0.315 120.111 119.800 -0.006 0.000 2.378 131 Q HA 0.116 4.461 4.340 0.008 0.000 0.216 131 Q C -0.379 175.589 176.000 -0.054 0.000 0.892 131 Q CA 0.709 56.489 55.803 -0.039 0.000 0.931 131 Q CB 0.703 29.419 28.738 -0.037 0.000 1.086 131 Q HN 0.751 nan 8.270 nan 0.000 0.528 132 T N -0.163 114.375 114.554 -0.027 0.000 2.893 132 T HA 0.375 4.730 4.350 0.008 0.000 0.293 132 T C -1.846 172.828 174.700 -0.043 0.000 1.027 132 T CA -0.516 61.571 62.100 -0.022 0.000 0.988 132 T CB 1.476 70.351 68.868 0.011 0.000 1.043 132 T HN 0.010 nan 8.240 nan 0.000 0.461 133 Y N 2.478 122.719 120.300 -0.097 0.000 2.326 133 Y HA 0.586 5.139 4.550 0.006 0.000 0.331 133 Y C -0.651 175.323 175.900 0.123 0.000 0.962 133 Y CA -0.746 57.337 58.100 -0.029 0.000 1.167 133 Y CB 0.863 39.303 38.460 -0.033 0.000 1.148 133 Y HN 0.448 nan 8.280 nan 0.000 0.463 134 V N 5.196 124.916 119.914 -0.323 0.000 2.567 134 V HA 0.737 4.862 4.120 0.008 0.000 0.289 134 V C -0.198 175.940 176.094 0.073 0.000 1.049 134 V CA -0.375 61.880 62.300 -0.076 0.000 0.969 134 V CB 1.312 33.015 31.823 -0.200 0.000 0.995 134 V HN 0.862 nan 8.190 nan 0.000 0.471 135 A N 4.636 127.631 122.820 0.291 0.000 2.332 135 A HA 0.602 4.927 4.320 0.008 0.000 0.300 135 A C -1.481 176.315 177.584 0.353 0.000 1.153 135 A CA -0.463 51.797 52.037 0.372 0.000 0.764 135 A CB 0.602 19.994 19.000 0.653 0.000 1.174 135 A HN 0.920 nan 8.150 nan 0.000 0.467 136 W N 3.430 124.778 121.300 0.079 0.000 2.336 136 W HA 0.565 5.226 4.660 0.002 0.000 0.315 136 W C 0.349 176.855 176.519 -0.022 0.000 1.016 136 W CA -0.995 56.368 57.345 0.030 0.000 1.318 136 W CB 1.328 30.780 29.460 -0.012 0.000 1.247 136 W HN 0.783 nan 8.180 nan 0.000 0.414 137 G N 3.720 112.286 108.800 -0.391 0.000 3.343 137 G HA2 0.290 4.255 3.960 0.008 0.000 0.264 137 G HA3 0.290 4.255 3.960 0.008 0.000 0.264 137 G C 0.952 175.300 174.900 -0.919 0.000 0.884 137 G CA 0.018 44.795 45.100 -0.538 0.000 1.916 137 G HN 0.867 nan 8.290 nan 0.000 0.618 138 G N 1.013 108.790 108.800 -1.705 0.000 2.498 138 G HA2 -0.138 3.827 3.960 0.008 0.000 0.219 138 G HA3 -0.138 3.827 3.960 0.008 0.000 0.219 138 G C 1.644 176.075 174.900 -0.782 0.000 1.119 138 G CA 0.109 44.088 45.100 -1.869 0.000 0.766 138 G HN 0.433 nan 8.290 nan 0.000 0.552 139 R N 0.297 120.480 120.500 -0.529 0.000 2.397 139 R HA 0.123 4.468 4.340 0.008 0.000 0.241 139 R C -0.278 175.901 176.300 -0.203 0.000 0.914 139 R CA -0.003 55.940 56.100 -0.262 0.000 1.071 139 R CB 0.444 30.666 30.300 -0.129 0.000 1.116 139 R HN 0.301 nan 8.270 nan 0.000 0.524 140 E N 1.443 121.492 120.200 -0.253 0.000 2.070 140 E HA 0.435 4.790 4.350 0.008 0.000 0.282 140 E C 0.646 177.160 176.600 -0.143 0.000 1.104 140 E CA -0.070 56.229 56.400 -0.168 0.000 0.876 140 E CB 1.070 30.667 29.700 -0.172 0.000 1.055 140 E HN 0.336 nan 8.360 nan 0.000 0.401 141 G N 1.005 109.746 108.800 -0.098 0.000 2.441 141 G HA2 0.509 4.474 3.960 0.008 0.000 0.222 141 G HA3 0.509 4.474 3.960 0.008 0.000 0.222 141 G C -1.525 173.340 174.900 -0.059 0.000 1.254 141 G CA -0.034 45.015 45.100 -0.084 0.000 0.959 141 G HN 0.732 nan 8.290 nan 0.000 0.474 142 A N -1.877 120.911 122.820 -0.053 0.000 2.566 142 A HA 0.784 5.110 4.320 0.008 0.000 0.290 142 A C -0.355 177.210 177.584 -0.032 0.000 1.071 142 A CA 0.478 52.492 52.037 -0.037 0.000 0.658 142 A CB 1.027 20.010 19.000 -0.028 0.000 1.285 142 A HN 0.693 nan 8.150 nan 0.000 0.427 143 E N -0.099 120.087 120.200 -0.024 0.000 2.465 143 E HA 0.231 4.586 4.350 0.008 0.000 0.209 143 E C 0.274 176.866 176.600 -0.014 0.000 0.951 143 E CA 1.035 57.424 56.400 -0.018 0.000 0.997 143 E CB 0.851 30.541 29.700 -0.016 0.000 1.025 143 E HN 0.767 nan 8.360 nan 0.000 0.500 144 S N -1.957 113.734 115.700 -0.013 0.000 2.569 144 S HA 0.604 5.079 4.470 0.008 0.000 0.280 144 S C 1.170 175.764 174.600 -0.009 0.000 1.111 144 S CA -0.529 57.666 58.200 -0.009 0.000 0.887 144 S CB 1.467 64.662 63.200 -0.008 0.000 1.095 144 S HN 0.026 nan 8.310 nan 0.000 0.476 145 G N 0.780 109.576 108.800 -0.006 0.000 2.418 145 G HA2 0.051 4.016 3.960 0.008 0.000 0.217 145 G HA3 0.051 4.016 3.960 0.008 0.000 0.217 145 G C 1.232 176.130 174.900 -0.004 0.000 1.158 145 G CA 0.802 45.899 45.100 -0.005 0.000 0.771 145 G HN 1.205 nan 8.290 nan 0.000 0.545 146 A N 0.431 123.249 122.820 -0.003 0.000 2.178 146 A HA 0.622 4.947 4.320 0.008 0.000 0.211 146 A C 2.533 180.115 177.584 -0.002 0.000 1.157 146 A CA 1.295 53.331 52.037 -0.002 0.000 0.780 146 A CB -0.232 18.767 19.000 -0.001 0.000 0.828 146 A HN 0.623 nan 8.150 nan 0.000 0.476 147 A N -1.017 121.800 122.820 -0.005 0.000 2.070 147 A HA 0.093 4.418 4.320 0.008 0.000 0.220 147 A C 1.055 178.636 177.584 -0.005 0.000 1.159 147 A CA 1.523 53.556 52.037 -0.006 0.000 0.656 147 A CB -0.117 18.877 19.000 -0.009 0.000 0.800 147 A HN 0.266 nan 8.150 nan 0.000 0.453 148 K N 0.363 120.760 120.400 -0.005 0.000 2.581 148 K HA 0.255 4.580 4.320 0.008 0.000 0.249 148 K C -1.986 174.614 176.600 -0.000 0.000 0.966 148 K CA -0.518 55.767 56.287 -0.004 0.000 0.811 148 K CB 1.249 33.743 32.500 -0.011 0.000 1.223 148 K HN 0.064 nan 8.250 nan 0.000 0.438 149 D N 4.667 125.070 120.400 0.005 0.000 2.380 149 D HA 0.084 4.729 4.640 0.008 0.000 0.230 149 D C 0.626 176.933 176.300 0.012 0.000 1.154 149 D CA -0.147 53.858 54.000 0.009 0.000 0.859 149 D CB 1.247 42.054 40.800 0.012 0.000 1.045 149 D HN 0.330 nan 8.370 nan 0.000 0.495 150 V N 5.286 125.206 119.914 0.010 0.000 2.490 150 V HA -0.214 3.911 4.120 0.008 0.000 0.250 150 V C 2.507 178.618 176.094 0.028 0.000 1.061 150 V CA 1.492 63.799 62.300 0.012 0.000 1.064 150 V CB -0.407 31.419 31.823 0.006 0.000 0.670 150 V HN 0.519 nan 8.190 nan 0.000 0.461 151 R N -0.436 120.083 120.500 0.031 0.000 2.075 151 R HA -0.098 4.247 4.340 0.008 0.000 0.232 151 R C 2.322 178.649 176.300 0.045 0.000 1.126 151 R CA 1.423 57.548 56.100 0.042 0.000 0.963 151 R CB -0.609 29.712 30.300 0.034 0.000 0.858 151 R HN 0.433 nan 8.270 nan 0.000 0.435 152 V N 0.595 120.530 119.914 0.035 0.000 2.591 152 V HA -0.064 4.061 4.120 0.008 0.000 0.249 152 V C 2.013 178.132 176.094 0.043 0.000 1.053 152 V CA 1.755 64.076 62.300 0.036 0.000 1.068 152 V CB -0.113 31.726 31.823 0.026 0.000 0.689 152 V HN 0.377 nan 8.190 nan 0.000 0.462 153 A N -0.065 122.777 122.820 0.038 0.000 1.933 153 A HA -0.108 4.218 4.320 0.008 0.000 0.218 153 A C 2.127 179.748 177.584 0.061 0.000 1.175 153 A CA 1.985 54.045 52.037 0.038 0.000 0.628 153 A CB -0.573 18.437 19.000 0.017 0.000 0.814 153 A HN 0.571 nan 8.150 nan 0.000 0.444 154 L N -0.554 120.714 121.223 0.076 0.000 2.131 154 L HA -0.179 4.166 4.340 0.008 0.000 0.210 154 L C 1.960 178.948 176.870 0.197 0.000 1.092 154 L CA 1.196 56.123 54.840 0.147 0.000 0.759 154 L CB -0.563 41.596 42.059 0.166 0.000 0.903 154 L HN 0.295 nan 8.230 nan 0.000 0.435 155 D N -0.204 120.266 120.400 0.118 0.000 2.117 155 D HA -0.135 4.510 4.640 0.008 0.000 0.197 155 D C 2.368 178.719 176.300 0.086 0.000 0.987 155 D CA 0.898 54.952 54.000 0.090 0.000 0.829 155 D CB -0.047 40.784 40.800 0.053 0.000 0.961 155 D HN 0.120 nan 8.370 nan 0.000 0.460 156 R N -0.109 120.438 120.500 0.079 0.000 2.115 156 R HA -0.005 4.340 4.340 0.008 0.000 0.226 156 R C 2.146 178.491 176.300 0.074 0.000 1.100 156 R CA 0.387 56.522 56.100 0.059 0.000 0.980 156 R CB -0.617 29.716 30.300 0.056 0.000 0.875 156 R HN 0.259 nan 8.270 nan 0.000 0.445 157 M N 1.259 120.948 119.600 0.149 0.000 2.099 157 M HA -0.120 4.365 4.480 0.008 0.000 0.262 157 M C 2.186 178.740 176.300 0.424 0.000 1.067 157 M CA 1.724 57.169 55.300 0.241 0.000 1.124 157 M CB -0.186 32.512 32.600 0.163 0.000 1.353 157 M HN -0.054 nan 8.290 nan 0.000 0.410 158 K N -0.258 120.409 120.400 0.444 0.000 2.032 158 K HA -0.258 4.067 4.320 0.008 0.000 0.209 158 K C 2.057 178.704 176.600 0.079 0.000 1.048 158 K CA 2.020 58.454 56.287 0.245 0.000 0.927 158 K CB -0.422 32.102 32.500 0.041 0.000 0.712 158 K HN 0.549 nan 8.250 nan 0.000 0.441 159 E N -0.067 120.152 120.200 0.031 0.000 2.070 159 E HA -0.245 4.110 4.350 0.008 0.000 0.197 159 E C 1.812 178.337 176.600 -0.125 0.000 1.004 159 E CA 1.298 57.676 56.400 -0.037 0.000 0.805 159 E CB -0.196 29.485 29.700 -0.031 0.000 0.744 159 E HN 0.472 nan 8.360 nan 0.000 0.451 160 A N 0.315 122.990 122.820 -0.243 0.000 1.877 160 A HA -0.163 4.162 4.320 0.008 0.000 0.216 160 A C 1.927 179.145 177.584 -0.611 0.000 1.186 160 A CA 1.403 53.082 52.037 -0.597 0.000 0.620 160 A CB -0.927 17.388 19.000 -1.143 0.000 0.822 160 A HN 0.350 nan 8.150 nan 0.000 0.443 161 F N 0.546 120.310 119.950 -0.309 0.000 2.234 161 F HA -0.120 4.424 4.527 0.029 0.000 0.299 161 F C 2.035 177.748 175.800 -0.145 0.000 1.087 161 F CA 1.525 59.378 58.000 -0.245 0.000 1.340 161 F CB -0.289 38.587 39.000 -0.207 0.000 1.031 161 F HN 0.211 nan 8.300 nan 0.000 0.500 162 D N -0.024 120.394 120.400 0.030 0.000 2.144 162 D HA -0.103 4.542 4.640 0.008 0.000 0.200 162 D C 2.494 178.818 176.300 0.040 0.000 0.978 162 D CA 0.914 54.943 54.000 0.048 0.000 0.833 162 D CB -0.391 40.408 40.800 -0.002 0.000 0.961 162 D HN 0.225 nan 8.370 nan 0.000 0.470 163 L N 0.240 121.438 121.223 -0.042 0.000 2.083 163 L HA -0.120 4.225 4.340 0.008 0.000 0.209 163 L C 2.466 179.344 176.870 0.013 0.000 1.083 163 L CA 0.601 55.419 54.840 -0.037 0.000 0.752 163 L CB -0.224 41.768 42.059 -0.111 0.000 0.899 163 L HN 0.050 nan 8.230 nan 0.000 0.433 164 L N -0.853 120.338 121.223 -0.055 0.000 2.093 164 L HA -0.112 4.233 4.340 0.008 0.000 0.208 164 L C 2.656 179.665 176.870 0.232 0.000 1.085 164 L CA 1.256 56.109 54.840 0.022 0.000 0.755 164 L CB -1.111 40.768 42.059 -0.300 0.000 0.904 164 L HN 0.303 nan 8.230 nan 0.000 0.435 165 G N -0.515 108.418 108.800 0.221 0.000 2.418 165 G HA2 -0.291 3.674 3.960 0.008 0.000 0.217 165 G HA3 -0.291 3.674 3.960 0.008 0.000 0.217 165 G C 1.475 176.500 174.900 0.208 0.000 1.158 165 G CA 0.738 46.028 45.100 0.316 0.000 0.771 165 G HN 0.423 nan 8.290 nan 0.000 0.545 166 E N -0.811 119.482 120.200 0.155 0.000 2.077 166 E HA -0.190 4.165 4.350 0.008 0.000 0.193 166 E C 2.061 178.719 176.600 0.096 0.000 0.989 166 E CA 0.804 57.265 56.400 0.102 0.000 0.800 166 E CB -0.276 29.471 29.700 0.079 0.000 0.746 166 E HN 0.476 nan 8.360 nan 0.000 0.452 167 Y N 1.023 121.340 120.300 0.028 0.000 2.089 167 Y HA -0.238 4.316 4.550 0.007 0.000 0.282 167 Y C 2.203 178.083 175.900 -0.034 0.000 1.139 167 Y CA 1.542 59.640 58.100 -0.002 0.000 1.123 167 Y CB -0.697 37.777 38.460 0.024 0.000 0.980 167 Y HN -0.119 nan 8.280 nan 0.000 0.493 168 V N 0.325 120.236 119.914 -0.005 0.000 2.324 168 V HA -0.388 3.737 4.120 0.008 0.000 0.250 168 V C 2.564 178.541 176.094 -0.196 0.000 1.060 168 V CA 2.814 65.064 62.300 -0.084 0.000 1.042 168 V CB -1.295 30.640 31.823 0.188 0.000 0.650 168 V HN 0.764 nan 8.190 nan 0.000 0.450 169 T N -1.779 112.720 114.554 -0.093 0.000 2.857 169 T HA -0.158 4.197 4.350 0.008 0.000 0.266 169 T C 2.022 176.622 174.700 -0.166 0.000 1.048 169 T CA 1.581 63.625 62.100 -0.093 0.000 1.139 169 T CB -0.580 68.276 68.868 -0.020 0.000 0.874 169 T HN 0.621 nan 8.240 nan 0.000 0.455 170 S N 1.535 117.115 115.700 -0.200 0.000 2.399 170 S HA -0.133 4.342 4.470 0.008 0.000 0.231 170 S C 2.109 176.514 174.600 -0.325 0.000 1.022 170 S CA 0.608 58.684 58.200 -0.208 0.000 0.983 170 S CB -0.567 62.542 63.200 -0.152 0.000 0.803 170 S HN 0.409 nan 8.310 nan 0.000 0.480 171 Q N 0.757 120.207 119.800 -0.583 0.000 2.432 171 Q HA 0.225 4.570 4.340 0.008 0.000 0.205 171 Q C 1.542 177.203 176.000 -0.565 0.000 0.945 171 Q CA 0.734 56.074 55.803 -0.771 0.000 0.924 171 Q CB -0.401 27.382 28.738 -1.592 0.000 1.016 171 Q HN 0.841 nan 8.270 nan 0.000 0.503 172 G N 0.845 109.425 108.800 -0.366 0.000 2.160 172 G HA2 -0.273 3.692 3.960 0.008 0.000 0.251 172 G HA3 -0.273 3.692 3.960 0.008 0.000 0.251 172 G C -0.374 174.505 174.900 -0.034 0.000 1.008 172 G CA -0.000 45.003 45.100 -0.161 0.000 0.724 172 G HN 0.181 nan 8.290 nan 0.000 0.514 173 Y N 0.645 120.875 120.300 -0.116 0.000 2.397 173 Y HA 0.398 4.952 4.550 0.007 0.000 0.335 173 Y C 0.659 176.501 175.900 -0.096 0.000 1.213 173 Y CA -1.295 56.744 58.100 -0.102 0.000 1.391 173 Y CB 0.669 39.057 38.460 -0.119 0.000 1.293 173 Y HN 0.089 nan 8.280 nan 0.000 0.557 174 D N 1.320 121.768 120.400 0.080 0.000 2.540 174 D HA 0.206 4.851 4.640 0.008 0.000 0.251 174 D C -0.337 175.929 176.300 -0.056 0.000 1.159 174 D CA -0.003 53.991 54.000 -0.009 0.000 0.974 174 D CB 0.763 41.551 40.800 -0.021 0.000 0.996 174 D HN 0.387 nan 8.370 nan 0.000 0.512 175 T N -0.291 114.210 114.554 -0.089 0.000 2.956 175 T HA 0.753 5.108 4.350 0.008 0.000 0.312 175 T C -2.860 171.676 174.700 -0.273 0.000 1.151 175 T CA -1.142 60.859 62.100 -0.165 0.000 1.024 175 T CB 1.942 70.707 68.868 -0.172 0.000 1.140 175 T HN 0.154 nan 8.240 nan 0.000 0.473 176 P HA 0.857 nan 4.420 nan 0.000 0.298 176 P C -1.678 175.493 177.300 -0.215 0.000 1.341 176 P CA -0.611 62.352 63.100 -0.228 0.000 1.032 176 P CB 1.108 32.737 31.700 -0.118 0.000 1.386 177 F N 0.210 120.272 119.950 0.185 0.000 2.425 177 F HA 0.697 5.228 4.527 0.006 0.000 0.331 177 F C 0.785 176.783 175.800 0.330 0.000 1.085 177 F CA -0.335 57.839 58.000 0.290 0.000 1.028 177 F CB 2.190 41.386 39.000 0.327 0.000 1.177 177 F HN 0.478 nan 8.300 nan 0.000 0.487 178 A N 3.614 126.717 122.820 0.472 0.000 2.375 178 A HA 0.714 5.039 4.320 0.008 0.000 0.295 178 A C -0.923 176.814 177.584 0.256 0.000 1.066 178 A CA -0.550 51.660 52.037 0.288 0.000 0.722 178 A CB 0.537 19.688 19.000 0.251 0.000 1.206 178 A HN 0.704 nan 8.150 nan 0.000 0.435 179 I N 1.689 122.361 120.570 0.169 0.000 2.395 179 I HA 0.228 4.403 4.170 0.008 0.000 0.289 179 I C 0.538 176.760 176.117 0.175 0.000 1.023 179 I CA -0.033 61.364 61.300 0.161 0.000 1.350 179 I CB 1.448 39.463 38.000 0.025 0.000 1.409 179 I HN 0.772 nan 8.210 nan 0.000 0.507 180 E N 8.615 128.960 120.200 0.242 0.000 2.055 180 E HA 0.370 4.725 4.350 0.008 0.000 0.274 180 E C -2.454 174.358 176.600 0.353 0.000 0.949 180 E CA -1.936 54.630 56.400 0.277 0.000 0.775 180 E CB 1.140 31.007 29.700 0.279 0.000 1.097 180 E HN 0.255 nan 8.360 nan 0.000 0.404 181 P HA 0.252 nan 4.420 nan 0.000 0.276 181 P C -1.407 176.081 177.300 0.313 0.000 1.244 181 P CA -0.445 62.804 63.100 0.249 0.000 0.801 181 P CB 0.822 32.638 31.700 0.193 0.000 1.006 182 K N 2.170 122.679 120.400 0.183 0.000 2.570 182 K HA 0.254 4.579 4.320 0.008 0.000 0.256 182 K C -2.413 174.188 176.600 0.001 0.000 0.939 182 K CA -1.600 54.708 56.287 0.034 0.000 0.833 182 K CB 2.004 34.476 32.500 -0.047 0.000 1.318 182 K HN 0.108 nan 8.250 nan 0.000 0.433 183 P HA -0.094 nan 4.420 nan 0.000 0.218 183 P C -0.607 176.665 177.300 -0.047 0.000 1.152 183 P CA 1.091 64.171 63.100 -0.034 0.000 0.826 183 P CB -0.045 31.650 31.700 -0.009 0.000 0.790 184 N N -1.905 116.771 118.700 -0.041 0.000 3.116 184 N HA 0.253 4.998 4.740 0.008 0.000 0.244 184 N C -1.482 174.017 175.510 -0.018 0.000 1.485 184 N CA -0.868 52.162 53.050 -0.033 0.000 0.884 184 N CB 0.711 39.187 38.487 -0.018 0.000 1.415 184 N HN -0.080 nan 8.380 nan 0.000 0.524 185 E N -0.757 119.439 120.200 -0.006 0.000 7.494 185 E HA -0.102 4.253 4.350 0.008 0.000 0.356 185 E C -2.047 174.586 176.600 0.055 0.000 0.670 185 E CA 0.127 56.540 56.400 0.022 0.000 1.219 185 E CB 0.215 29.941 29.700 0.042 0.000 0.933 185 E HN 0.672 nan 8.360 nan 0.000 0.264 186 P HA -0.071 nan 4.420 nan 0.000 0.225 186 P C 0.203 177.484 177.300 -0.032 0.000 1.156 186 P CA 0.752 63.849 63.100 -0.004 0.000 0.787 186 P CB 0.250 31.950 31.700 -0.001 0.000 0.802 187 R N -0.061 120.401 120.500 -0.063 0.000 2.560 187 R HA 0.309 4.654 4.340 0.008 0.000 0.270 187 R C 1.999 178.273 176.300 -0.042 0.000 1.074 187 R CA 0.206 56.269 56.100 -0.061 0.000 1.140 187 R CB -1.014 29.232 30.300 -0.090 0.000 1.073 187 R HN 0.016 nan 8.270 nan 0.000 0.527 188 G N 0.817 109.597 108.800 -0.033 0.000 2.440 188 G HA2 -0.174 3.791 3.960 0.008 0.000 0.218 188 G HA3 -0.174 3.791 3.960 0.008 0.000 0.218 188 G C -0.055 174.827 174.900 -0.030 0.000 1.154 188 G CA 0.927 46.014 45.100 -0.023 0.000 0.767 188 G HN 0.497 nan 8.290 nan 0.000 0.552 189 D N -0.921 119.452 120.400 -0.044 0.000 2.934 189 D HA 0.474 5.119 4.640 0.008 0.000 0.230 189 D C -0.822 175.431 176.300 -0.079 0.000 1.204 189 D CA -0.405 53.561 54.000 -0.057 0.000 0.873 189 D CB 2.430 43.198 40.800 -0.053 0.000 1.645 189 D HN 0.011 nan 8.370 nan 0.000 0.502 190 I N 1.695 122.208 120.570 -0.096 0.000 2.460 190 I HA 0.292 4.467 4.170 0.008 0.000 0.298 190 I C 0.361 176.399 176.117 -0.132 0.000 0.989 190 I CA -0.821 60.404 61.300 -0.125 0.000 1.173 190 I CB 1.722 39.642 38.000 -0.133 0.000 1.338 190 I HN 0.108 nan 8.210 nan 0.000 0.456 191 L N 5.982 127.122 121.223 -0.139 0.000 2.452 191 L HA 0.215 4.560 4.340 0.008 0.000 0.267 191 L C 0.283 177.060 176.870 -0.156 0.000 1.188 191 L CA -0.577 54.177 54.840 -0.143 0.000 0.821 191 L CB 0.213 42.192 42.059 -0.133 0.000 1.102 191 L HN 0.531 nan 8.230 nan 0.000 0.470 192 L N 2.033 123.158 121.223 -0.164 0.000 3.746 192 L HA -0.174 4.172 4.340 0.008 0.000 0.542 192 L C -1.511 175.305 176.870 -0.090 0.000 1.268 192 L CA -0.500 54.278 54.840 -0.104 0.000 0.818 192 L CB -1.134 40.845 42.059 -0.133 0.000 1.472 192 L HN 0.620 nan 8.230 nan 0.000 0.843 193 P HA -0.089 nan 4.420 nan 0.000 0.226 193 P C 0.775 178.084 177.300 0.014 0.000 1.153 193 P CA 1.832 64.848 63.100 -0.141 0.000 0.777 193 P CB 0.220 31.770 31.700 -0.250 0.000 0.794 194 T N -4.973 109.660 114.554 0.132 0.000 2.812 194 T HA 0.421 4.777 4.350 0.008 0.000 0.294 194 T C 1.131 175.961 174.700 0.216 0.000 1.159 194 T CA -0.767 61.466 62.100 0.222 0.000 1.008 194 T CB 0.656 69.695 68.868 0.284 0.000 1.289 194 T HN -0.243 nan 8.240 nan 0.000 0.514 195 I N 0.875 121.546 120.570 0.168 0.000 2.163 195 I HA -0.048 4.127 4.170 0.008 0.000 0.243 195 I C 2.803 178.973 176.117 0.088 0.000 1.085 195 I CA 2.035 63.402 61.300 0.113 0.000 1.347 195 I CB -0.769 37.270 38.000 0.065 0.000 1.044 195 I HN 0.947 nan 8.210 nan 0.000 0.408 196 G N -0.231 108.610 108.800 0.068 0.000 2.446 196 G HA2 -0.282 3.683 3.960 0.008 0.000 0.217 196 G HA3 -0.282 3.683 3.960 0.008 0.000 0.217 196 G C 1.321 176.198 174.900 -0.039 0.000 1.168 196 G CA 1.024 46.113 45.100 -0.019 0.000 0.771 196 G HN 0.409 nan 8.290 nan 0.000 0.551 197 H N 0.757 119.854 119.070 0.045 0.000 2.352 197 H HA 0.118 4.706 4.556 0.053 0.000 0.299 197 H C 2.866 178.231 175.328 0.062 0.000 1.097 197 H CA 1.526 57.602 56.048 0.047 0.000 1.311 197 H CB -0.166 29.611 29.762 0.026 0.000 1.377 197 H HN 0.416 nan 8.280 nan 0.000 0.504 198 A N 0.774 123.695 122.820 0.168 0.000 1.877 198 A HA -0.116 4.210 4.320 0.008 0.000 0.216 198 A C 2.355 180.007 177.584 0.112 0.000 1.186 198 A CA 1.283 53.389 52.037 0.115 0.000 0.620 198 A CB -0.800 18.247 19.000 0.078 0.000 0.822 198 A HN 0.321 nan 8.150 nan 0.000 0.443 199 L N -0.753 120.511 121.223 0.068 0.000 2.012 199 L HA -0.251 4.094 4.340 0.008 0.000 0.210 199 L C 3.137 180.030 176.870 0.038 0.000 1.073 199 L CA 1.256 56.116 54.840 0.034 0.000 0.748 199 L CB -0.626 41.450 42.059 0.029 0.000 0.891 199 L HN 0.465 nan 8.230 nan 0.000 0.431 200 A N -0.206 122.646 122.820 0.053 0.000 1.902 200 A HA -0.279 4.046 4.320 0.008 0.000 0.217 200 A C 2.175 179.798 177.584 0.065 0.000 1.181 200 A CA 1.633 53.696 52.037 0.044 0.000 0.623 200 A CB -0.876 18.143 19.000 0.033 0.000 0.818 200 A HN 0.419 nan 8.150 nan 0.000 0.443 201 F N 0.717 120.642 119.950 -0.040 0.000 2.126 201 F HA -0.180 4.328 4.527 -0.032 0.000 0.299 201 F C 1.912 177.636 175.800 -0.127 0.000 1.096 201 F CA 1.759 59.720 58.000 -0.066 0.000 1.255 201 F CB -0.276 38.687 39.000 -0.062 0.000 0.997 201 F HN 0.185 nan 8.300 nan 0.000 0.479 202 I N 0.377 120.872 120.570 -0.125 0.000 2.248 202 I HA -0.325 3.850 4.170 0.008 0.000 0.248 202 I C 1.554 177.514 176.117 -0.262 0.000 1.107 202 I CA 1.748 62.888 61.300 -0.268 0.000 1.373 202 I CB -0.590 37.354 38.000 -0.094 0.000 1.055 202 I HN 0.080 nan 8.210 nan 0.000 0.418 203 D N 0.411 120.713 120.400 -0.163 0.000 2.378 203 D HA -0.046 4.599 4.640 0.008 0.000 0.227 203 D C 1.795 178.001 176.300 -0.157 0.000 1.012 203 D CA 0.726 54.655 54.000 -0.119 0.000 0.905 203 D CB 0.002 40.764 40.800 -0.063 0.000 0.895 203 D HN 0.353 nan 8.370 nan 0.000 0.532 204 G N -0.727 107.912 108.800 -0.268 0.000 3.159 204 G HA2 0.206 4.171 3.960 0.008 0.000 0.232 204 G HA3 0.206 4.171 3.960 0.008 0.000 0.232 204 G C 0.495 175.193 174.900 -0.336 0.000 1.116 204 G CA -0.244 44.694 45.100 -0.269 0.000 0.767 204 G HN 0.141 nan 8.290 nan 0.000 0.547 205 L N 0.087 121.073 121.223 -0.395 0.000 2.456 205 L HA 0.305 4.650 4.340 0.008 0.000 0.257 205 L C 1.459 178.239 176.870 -0.150 0.000 1.162 205 L CA -0.918 53.706 54.840 -0.360 0.000 0.808 205 L CB 0.910 42.630 42.059 -0.565 0.000 1.136 205 L HN -0.031 nan 8.230 nan 0.000 0.466 206 E N 0.926 121.083 120.200 -0.070 0.000 2.106 206 E HA -0.083 4.272 4.350 0.008 0.000 0.192 206 E C 0.302 176.933 176.600 0.052 0.000 0.984 206 E CA 1.303 57.701 56.400 -0.003 0.000 0.806 206 E CB 0.069 29.780 29.700 0.018 0.000 0.750 206 E HN 0.419 nan 8.360 nan 0.000 0.458 207 R N 0.460 121.044 120.500 0.140 0.000 2.564 207 R HA 0.210 4.555 4.340 0.008 0.000 0.282 207 R C -2.058 174.428 176.300 0.310 0.000 1.573 207 R CA -1.374 54.841 56.100 0.192 0.000 1.588 207 R CB 1.162 31.585 30.300 0.204 0.000 1.154 207 R HN -0.069 nan 8.270 nan 0.000 0.606 208 P HA -0.257 nan 4.420 nan 0.000 0.218 208 P C 1.218 178.680 177.300 0.270 0.000 1.148 208 P CA 1.093 64.313 63.100 0.199 0.000 0.822 208 P CB 0.283 32.017 31.700 0.058 0.000 0.784 209 E N 0.463 120.781 120.200 0.197 0.000 2.267 209 E HA -0.172 4.183 4.350 0.008 0.000 0.197 209 E C 1.618 178.356 176.600 0.229 0.000 0.998 209 E CA 1.168 57.681 56.400 0.187 0.000 0.830 209 E CB -1.230 28.539 29.700 0.114 0.000 0.751 209 E HN 0.320 nan 8.360 nan 0.000 0.491 210 L N -0.292 121.029 121.223 0.164 0.000 2.554 210 L HA 0.086 4.431 4.340 0.008 0.000 0.226 210 L C 0.256 177.087 176.870 -0.065 0.000 1.137 210 L CA 0.253 55.076 54.840 -0.029 0.000 0.863 210 L CB -0.129 41.774 42.059 -0.260 0.000 0.985 210 L HN 0.002 nan 8.230 nan 0.000 0.451 211 Y N -0.910 119.590 120.300 0.333 0.000 2.485 211 Y HA 0.719 5.277 4.550 0.013 0.000 0.345 211 Y C 0.600 176.319 175.900 -0.302 0.000 0.998 211 Y CA -0.876 57.331 58.100 0.177 0.000 1.059 211 Y CB 1.680 40.164 38.460 0.041 0.000 1.234 211 Y HN -0.165 nan 8.280 nan 0.000 0.461 212 G N 0.071 108.581 108.800 -0.483 0.000 2.911 212 G HA2 0.635 4.600 3.960 0.008 0.000 0.299 212 G HA3 0.635 4.600 3.960 0.008 0.000 0.299 212 G C -1.495 173.191 174.900 -0.357 0.000 1.283 212 G CA -0.609 43.888 45.100 -1.005 0.000 0.805 212 G HN 0.787 nan 8.290 nan 0.000 0.548 213 V N -2.044 117.717 119.914 -0.255 0.000 2.919 213 V HA 0.833 4.958 4.120 0.008 0.000 0.316 213 V C -0.756 175.385 176.094 0.078 0.000 1.077 213 V CA -1.180 61.105 62.300 -0.025 0.000 0.977 213 V CB 2.029 33.852 31.823 -0.001 0.000 1.039 213 V HN 0.680 nan 8.190 nan 0.000 0.441 214 N N 2.613 121.395 118.700 0.137 0.000 2.841 214 N HA 0.542 5.287 4.740 0.008 0.000 0.257 214 N C -2.985 172.635 175.510 0.183 0.000 1.396 214 N CA -1.751 51.416 53.050 0.194 0.000 0.823 214 N CB 1.367 39.965 38.487 0.185 0.000 1.162 214 N HN 0.516 nan 8.380 nan 0.000 0.503 215 P HA 0.135 nan 4.420 nan 0.000 0.272 215 P C -0.881 176.584 177.300 0.276 0.000 1.223 215 P CA 0.004 63.261 63.100 0.262 0.000 0.784 215 P CB 0.767 32.619 31.700 0.253 0.000 0.923 216 E N 1.028 121.326 120.200 0.163 0.000 2.210 216 E HA 0.198 4.553 4.350 0.008 0.000 0.266 216 E C 0.679 176.964 176.600 -0.525 0.000 0.883 216 E CA -0.711 55.567 56.400 -0.203 0.000 0.761 216 E CB 1.242 30.547 29.700 -0.659 0.000 1.156 216 E HN 0.010 nan 8.360 nan 0.000 0.412 217 V N 4.098 123.433 119.914 -0.966 0.000 2.233 217 V HA -0.324 3.801 4.120 0.008 0.000 0.252 217 V C 2.038 177.743 176.094 -0.648 0.000 1.063 217 V CA 2.587 64.033 62.300 -1.423 0.000 1.032 217 V CB -0.833 30.572 31.823 -0.697 0.000 0.645 217 V HN 0.931 nan 8.190 nan 0.000 0.446 218 G N -1.864 106.721 108.800 -0.358 0.000 2.432 218 G HA2 -0.229 3.736 3.960 0.008 0.000 0.219 218 G HA3 -0.229 3.736 3.960 0.008 0.000 0.219 218 G C 1.274 176.186 174.900 0.021 0.000 1.135 218 G CA 0.980 45.991 45.100 -0.149 0.000 0.767 218 G HN 0.696 nan 8.290 nan 0.000 0.550 219 H N 0.024 119.035 119.070 -0.098 0.000 2.326 219 H HA -0.018 4.541 4.556 0.005 0.000 0.301 219 H C 2.481 177.829 175.328 0.034 0.000 1.081 219 H CA 0.895 56.933 56.048 -0.017 0.000 1.334 219 H CB 0.306 30.079 29.762 0.017 0.000 1.385 219 H HN 0.223 nan 8.280 nan 0.000 0.504 220 E N 1.022 121.349 120.200 0.213 0.000 2.204 220 E HA -0.137 4.218 4.350 0.008 0.000 0.194 220 E C 1.976 178.659 176.600 0.139 0.000 0.989 220 E CA 0.785 57.319 56.400 0.224 0.000 0.824 220 E CB -0.107 29.828 29.700 0.392 0.000 0.756 220 E HN 0.635 nan 8.360 nan 0.000 0.477 221 Q N -0.393 119.454 119.800 0.078 0.000 2.378 221 Q HA 0.090 4.435 4.340 0.008 0.000 0.205 221 Q C 1.958 177.972 176.000 0.024 0.000 0.954 221 Q CA 0.400 56.225 55.803 0.037 0.000 0.901 221 Q CB -0.037 28.694 28.738 -0.012 0.000 0.981 221 Q HN 0.267 nan 8.270 nan 0.000 0.483 222 M N -0.529 119.093 119.600 0.035 0.000 2.476 222 M HA -0.051 4.434 4.480 0.008 0.000 0.262 222 M C 1.613 177.929 176.300 0.027 0.000 1.079 222 M CA 0.852 56.164 55.300 0.019 0.000 1.104 222 M CB 0.234 32.845 32.600 0.018 0.000 1.409 222 M HN 0.132 nan 8.290 nan 0.000 0.467 223 A N -0.638 122.209 122.820 0.045 0.000 2.387 223 A HA 0.475 4.800 4.320 0.008 0.000 0.234 223 A C 1.515 179.124 177.584 0.042 0.000 1.253 223 A CA 0.477 52.542 52.037 0.046 0.000 0.894 223 A CB -0.471 18.568 19.000 0.064 0.000 0.963 223 A HN 0.566 nan 8.150 nan 0.000 0.508 224 G N -0.526 108.295 108.800 0.035 0.000 2.168 224 G HA2 -0.243 3.722 3.960 0.008 0.000 0.257 224 G HA3 -0.243 3.722 3.960 0.008 0.000 0.257 224 G C 0.165 175.082 174.900 0.028 0.000 0.997 224 G CA 0.645 45.760 45.100 0.025 0.000 0.708 224 G HN 0.467 nan 8.290 nan 0.000 0.520 225 L N -0.217 121.036 121.223 0.050 0.000 2.456 225 L HA 0.376 4.721 4.340 0.008 0.000 0.257 225 L C 0.879 177.775 176.870 0.045 0.000 1.162 225 L CA -1.008 53.862 54.840 0.051 0.000 0.808 225 L CB 0.559 42.668 42.059 0.084 0.000 1.136 225 L HN 0.145 nan 8.230 nan 0.000 0.466 226 N N 0.704 119.398 118.700 -0.010 0.000 2.415 226 N HA -0.005 4.740 4.740 0.008 0.000 0.246 226 N C 0.486 176.022 175.510 0.043 0.000 1.078 226 N CA 0.038 53.041 53.050 -0.079 0.000 0.942 226 N CB 0.595 38.833 38.487 -0.416 0.000 1.140 226 N HN 0.496 nan 8.380 nan 0.000 0.501 227 F N 6.726 126.665 119.950 -0.018 0.000 2.069 227 F HA 0.042 4.576 4.527 0.012 0.000 0.298 227 F C -0.899 174.930 175.800 0.048 0.000 1.113 227 F CA 1.071 59.088 58.000 0.027 0.000 1.214 227 F CB -0.878 38.148 39.000 0.044 0.000 0.978 227 F HN 0.491 nan 8.300 nan 0.000 0.474 228 P HA -0.183 nan 4.420 nan 0.000 0.215 228 P C 1.325 178.641 177.300 0.026 0.000 1.153 228 P CA 2.064 65.177 63.100 0.023 0.000 0.853 228 P CB -0.270 31.521 31.700 0.152 0.000 0.788 229 H N -1.698 117.312 119.070 -0.101 0.000 2.353 229 H HA -0.060 4.499 4.556 0.005 0.000 0.300 229 H C 2.193 177.436 175.328 -0.142 0.000 1.090 229 H CA 0.883 56.859 56.048 -0.121 0.000 1.327 229 H CB -0.608 29.094 29.762 -0.101 0.000 1.383 229 H HN 0.175 nan 8.280 nan 0.000 0.508 230 G N 1.305 110.090 108.800 -0.026 0.000 2.422 230 G HA2 -0.203 3.762 3.960 0.008 0.000 0.218 230 G HA3 -0.203 3.762 3.960 0.008 0.000 0.218 230 G C 1.577 176.364 174.900 -0.189 0.000 1.146 230 G CA 0.543 45.583 45.100 -0.101 0.000 0.769 230 G HN 0.186 nan 8.290 nan 0.000 0.547 231 I N 1.845 122.209 120.570 -0.344 0.000 2.315 231 I HA -0.093 4.082 4.170 0.008 0.000 0.248 231 I C 3.195 179.225 176.117 -0.146 0.000 1.117 231 I CA 1.036 62.137 61.300 -0.332 0.000 1.404 231 I CB -1.248 36.480 38.000 -0.454 0.000 1.071 231 I HN 0.258 nan 8.210 nan 0.000 0.419 232 A N 0.069 122.828 122.820 -0.102 0.000 1.902 232 A HA -0.262 4.064 4.320 0.008 0.000 0.217 232 A C 2.353 179.937 177.584 -0.000 0.000 1.181 232 A CA 1.743 53.751 52.037 -0.048 0.000 0.623 232 A CB -0.699 18.250 19.000 -0.086 0.000 0.818 232 A HN 0.516 nan 8.150 nan 0.000 0.443 233 Q N -0.671 119.111 119.800 -0.030 0.000 2.119 233 Q HA -0.083 4.262 4.340 0.008 0.000 0.201 233 Q C 2.141 178.222 176.000 0.135 0.000 0.972 233 Q CA 1.396 57.222 55.803 0.039 0.000 0.847 233 Q CB -0.309 28.417 28.738 -0.020 0.000 0.903 233 Q HN 0.610 nan 8.270 nan 0.000 0.433 234 A N 0.467 123.313 122.820 0.043 0.000 1.930 234 A HA -0.114 4.211 4.320 0.008 0.000 0.217 234 A C 1.988 179.615 177.584 0.071 0.000 1.175 234 A CA 0.873 52.933 52.037 0.038 0.000 0.627 234 A CB -0.524 18.460 19.000 -0.027 0.000 0.815 234 A HN 0.430 nan 8.150 nan 0.000 0.443 235 L N -2.593 118.673 121.223 0.073 0.000 2.027 235 L HA -0.180 4.165 4.340 0.008 0.000 0.206 235 L C 2.488 179.455 176.870 0.161 0.000 1.074 235 L CA 1.574 56.475 54.840 0.101 0.000 0.745 235 L CB -0.471 41.634 42.059 0.077 0.000 0.898 235 L HN 0.756 nan 8.230 nan 0.000 0.433 236 W N 0.752 122.041 121.300 -0.018 0.000 2.342 236 W HA -0.245 4.393 4.660 -0.036 0.000 0.297 236 W C 2.262 178.779 176.519 -0.004 0.000 1.213 236 W CA 1.649 58.986 57.345 -0.014 0.000 1.251 236 W CB -0.020 29.421 29.460 -0.031 0.000 1.136 236 W HN 0.097 nan 8.180 nan 0.000 0.526 237 A N -0.115 122.777 122.820 0.120 0.000 2.208 237 A HA 0.349 4.674 4.320 0.008 0.000 0.209 237 A C 1.712 179.265 177.584 -0.050 0.000 1.161 237 A CA 1.016 53.015 52.037 -0.064 0.000 0.782 237 A CB -1.075 17.953 19.000 0.047 0.000 0.816 237 A HN 0.918 nan 8.150 nan 0.000 0.477 238 G N -0.564 108.247 108.800 0.019 0.000 2.182 238 G HA2 -0.205 3.760 3.960 0.008 0.000 0.248 238 G HA3 -0.205 3.760 3.960 0.008 0.000 0.248 238 G C 0.430 175.427 174.900 0.161 0.000 1.042 238 G CA 0.498 45.645 45.100 0.079 0.000 0.775 238 G HN 0.324 nan 8.290 nan 0.000 0.501 239 K N -0.890 119.564 120.400 0.090 0.000 2.469 239 K HA 0.257 4.582 4.320 0.008 0.000 0.204 239 K C 0.709 177.277 176.600 -0.053 0.000 1.047 239 K CA -0.463 55.782 56.287 -0.070 0.000 1.072 239 K CB 0.731 33.136 32.500 -0.159 0.000 0.863 239 K HN 0.397 nan 8.250 nan 0.000 0.530 240 L N 2.207 123.529 121.223 0.165 0.000 2.404 240 L HA 0.184 4.529 4.340 0.008 0.000 0.277 240 L C 0.361 177.516 176.870 0.474 0.000 1.184 240 L CA 0.110 55.057 54.840 0.178 0.000 1.013 240 L CB -0.307 41.783 42.059 0.051 0.000 1.318 240 L HN -0.081 nan 8.230 nan 0.000 0.435 241 F N 2.563 122.608 119.950 0.159 0.000 2.512 241 F HA 0.173 4.719 4.527 0.032 0.000 0.296 241 F C 1.234 177.213 175.800 0.298 0.000 1.110 241 F CA 0.134 58.252 58.000 0.197 0.000 1.446 241 F CB -0.556 38.538 39.000 0.158 0.000 1.092 241 F HN 0.549 nan 8.300 nan 0.000 0.554 242 H N -1.866 117.404 119.070 0.333 0.000 2.917 242 H HA 0.448 5.007 4.556 0.006 0.000 0.299 242 H C -1.536 173.863 175.328 0.118 0.000 1.418 242 H CA -0.757 55.440 56.048 0.248 0.000 1.138 242 H CB 1.699 31.560 29.762 0.164 0.000 1.830 242 H HN -0.075 nan 8.280 nan 0.000 0.514 243 I N 1.964 122.519 120.570 -0.024 0.000 2.787 243 I HA 0.177 4.352 4.170 0.008 0.000 0.294 243 I C -1.589 174.560 176.117 0.052 0.000 1.365 243 I CA -0.592 60.721 61.300 0.021 0.000 1.029 243 I CB 2.162 40.058 38.000 -0.173 0.000 1.313 243 I HN 0.435 nan 8.210 nan 0.000 0.431 244 D N 7.523 127.988 120.400 0.108 0.000 2.256 244 D HA 0.550 5.195 4.640 0.008 0.000 0.240 244 D C -0.851 175.399 176.300 -0.083 0.000 1.062 244 D CA 0.084 54.123 54.000 0.067 0.000 0.832 244 D CB 2.131 42.980 40.800 0.082 0.000 1.135 244 D HN 0.319 nan 8.370 nan 0.000 0.484 245 L N 3.272 124.384 121.223 -0.185 0.000 2.322 245 L HA 0.526 4.871 4.340 0.008 0.000 0.281 245 L C 0.235 177.166 176.870 0.101 0.000 1.014 245 L CA -0.699 54.043 54.840 -0.164 0.000 0.815 245 L CB 1.032 42.727 42.059 -0.608 0.000 1.247 245 L HN 0.437 nan 8.230 nan 0.000 0.421 246 N N 1.622 120.447 118.700 0.208 0.000 3.441 246 N HA 0.559 5.304 4.740 0.008 0.000 0.313 246 N C -1.043 174.542 175.510 0.125 0.000 1.526 246 N CA -0.515 52.657 53.050 0.204 0.000 0.871 246 N CB 1.149 39.700 38.487 0.107 0.000 1.779 246 N HN 0.498 nan 8.380 nan 0.000 0.529 247 G N -1.420 107.397 108.800 0.028 0.000 2.563 247 G HA2 0.574 4.539 3.960 0.008 0.000 0.302 247 G HA3 0.574 4.539 3.960 0.008 0.000 0.302 247 G C -1.798 173.057 174.900 -0.075 0.000 1.301 247 G CA -0.342 44.727 45.100 -0.051 0.000 0.965 247 G HN 0.676 nan 8.290 nan 0.000 0.480 248 Q N -0.338 119.403 119.800 -0.097 0.000 2.284 248 Q HA 0.501 4.846 4.340 0.008 0.000 0.269 248 Q C -0.157 175.782 176.000 -0.101 0.000 1.026 248 Q CA -0.606 55.129 55.803 -0.113 0.000 0.831 248 Q CB 1.836 30.509 28.738 -0.110 0.000 1.322 248 Q HN 0.683 nan 8.270 nan 0.000 0.419 249 S N 2.110 117.743 115.700 -0.112 0.000 2.704 249 S HA 0.680 5.155 4.470 0.008 0.000 0.241 249 S C 0.592 175.149 174.600 -0.072 0.000 1.264 249 S CA 0.197 58.348 58.200 -0.083 0.000 1.236 249 S CB -0.472 62.685 63.200 -0.072 0.000 0.928 249 S HN 1.348 nan 8.310 nan 0.000 0.492 250 G N 1.407 110.167 108.800 -0.066 0.000 2.498 250 G HA2 -0.082 3.883 3.960 0.008 0.000 0.651 250 G HA3 -0.082 3.883 3.960 0.008 0.000 0.651 250 G C -0.732 174.139 174.900 -0.049 0.000 1.284 250 G CA -0.765 44.308 45.100 -0.045 0.000 0.950 250 G HN 0.577 nan 8.290 nan 0.000 0.511 251 I N 2.107 122.663 120.570 -0.024 0.000 2.347 251 I HA 0.429 4.604 4.170 0.008 0.000 0.294 251 I C 0.798 176.911 176.117 -0.007 0.000 1.090 251 I CA 0.363 61.656 61.300 -0.013 0.000 1.314 251 I CB 0.027 38.029 38.000 0.004 0.000 1.423 251 I HN 0.835 nan 8.210 nan 0.000 0.503 252 K N 5.181 125.568 120.400 -0.022 0.000 2.719 252 K HA 0.261 4.586 4.320 0.008 0.000 0.281 252 K C -0.839 175.764 176.600 0.004 0.000 0.991 252 K CA -1.060 55.242 56.287 0.024 0.000 0.760 252 K CB 0.486 32.996 32.500 0.016 0.000 1.438 252 K HN 0.212 nan 8.250 nan 0.000 0.350 253 Y N 0.560 120.875 120.300 0.025 0.000 2.757 253 Y HA 0.120 4.675 4.550 0.009 0.000 0.344 253 Y C 0.094 176.000 175.900 0.010 0.000 1.263 253 Y CA -0.337 57.777 58.100 0.022 0.000 1.493 253 Y CB -0.057 38.428 38.460 0.042 0.000 1.342 253 Y HN 0.602 nan 8.280 nan 0.000 0.627 254 D N 2.453 122.861 120.400 0.013 0.000 2.349 254 D HA 0.007 4.652 4.640 0.008 0.000 0.266 254 D C 0.400 176.626 176.300 -0.123 0.000 1.293 254 D CA 0.372 54.334 54.000 -0.062 0.000 0.926 254 D CB 0.733 41.534 40.800 0.001 0.000 1.090 254 D HN 0.742 nan 8.370 nan 0.000 0.502 255 Q N 1.983 121.608 119.800 -0.291 0.000 2.163 255 Q HA -0.043 4.302 4.340 0.008 0.000 0.198 255 Q C -0.119 175.817 176.000 -0.108 0.000 0.954 255 Q CA 0.445 56.099 55.803 -0.248 0.000 0.851 255 Q CB 0.314 28.856 28.738 -0.327 0.000 0.928 255 Q HN 0.559 nan 8.270 nan 0.000 0.459 256 D N 0.621 120.968 120.400 -0.089 0.000 2.699 256 D HA -0.166 4.479 4.640 0.008 0.000 0.239 256 D C -0.684 175.644 176.300 0.046 0.000 1.136 256 D CA 0.673 54.650 54.000 -0.038 0.000 0.668 256 D CB -1.408 39.327 40.800 -0.108 0.000 1.060 256 D HN 0.251 nan 8.370 nan 0.000 0.429 257 L N -0.252 120.995 121.223 0.039 0.000 2.472 257 L HA 0.192 4.537 4.340 0.008 0.000 0.260 257 L C 1.761 178.729 176.870 0.162 0.000 1.209 257 L CA -0.470 54.422 54.840 0.087 0.000 0.817 257 L CB 0.331 42.396 42.059 0.011 0.000 1.106 257 L HN 0.118 nan 8.230 nan 0.000 0.479 258 R N 0.706 121.293 120.500 0.146 0.000 2.694 258 R HA 0.098 4.443 4.340 0.008 0.000 0.268 258 R C -0.376 175.900 176.300 -0.040 0.000 1.061 258 R CA -0.597 55.475 56.100 -0.048 0.000 1.133 258 R CB 0.269 30.459 30.300 -0.184 0.000 1.020 258 R HN 0.345 nan 8.270 nan 0.000 0.475 259 F N 1.709 121.544 119.950 -0.191 0.000 2.602 259 F HA 0.218 4.749 4.527 0.007 0.000 0.367 259 F C 1.368 177.121 175.800 -0.078 0.000 1.126 259 F CA 1.932 59.901 58.000 -0.051 0.000 1.321 259 F CB 0.662 39.752 39.000 0.150 0.000 1.094 259 F HN 0.943 nan 8.300 nan 0.000 0.594 260 G N 2.246 110.487 108.800 -0.933 0.000 2.349 260 G HA2 -0.185 3.780 3.960 0.008 0.000 0.213 260 G HA3 -0.185 3.780 3.960 0.008 0.000 0.213 260 G C -1.846 172.832 174.900 -0.371 0.000 1.044 260 G CA -0.227 44.472 45.100 -0.669 0.000 0.633 260 G HN 0.905 nan 8.290 nan 0.000 0.506 261 P HA 0.637 nan 4.420 nan 0.000 0.274 261 P C 1.255 178.465 177.300 -0.150 0.000 1.256 261 P CA 2.533 65.539 63.100 -0.157 0.000 0.795 261 P CB 0.207 31.852 31.700 -0.092 0.000 1.038 262 G N 0.145 108.879 108.800 -0.108 0.000 2.527 262 G HA2 -0.207 3.758 3.960 0.008 0.000 0.262 262 G HA3 -0.207 3.758 3.960 0.008 0.000 0.262 262 G C 0.119 174.961 174.900 -0.097 0.000 1.153 262 G CA 0.399 45.441 45.100 -0.097 0.000 0.954 262 G HN 0.826 nan 8.290 nan 0.000 0.552 263 D N 1.572 121.917 120.400 -0.091 0.000 2.422 263 D HA 0.382 5.027 4.640 0.008 0.000 0.227 263 D C 1.583 177.827 176.300 -0.093 0.000 1.190 263 D CA -0.254 53.706 54.000 -0.067 0.000 0.905 263 D CB 0.918 41.700 40.800 -0.029 0.000 1.034 263 D HN 0.402 nan 8.370 nan 0.000 0.507 264 L N 5.285 126.440 121.223 -0.114 0.000 2.046 264 L HA -0.073 4.272 4.340 0.008 0.000 0.208 264 L C 2.128 178.928 176.870 -0.116 0.000 1.077 264 L CA 1.580 56.329 54.840 -0.152 0.000 0.747 264 L CB -0.146 41.818 42.059 -0.158 0.000 0.896 264 L HN 0.302 nan 8.230 nan 0.000 0.432 265 R N -0.511 119.943 120.500 -0.077 0.000 2.120 265 R HA -0.090 4.256 4.340 0.008 0.000 0.234 265 R C 2.201 178.553 176.300 0.085 0.000 1.123 265 R CA 1.149 57.214 56.100 -0.060 0.000 0.975 265 R CB -0.637 29.674 30.300 0.017 0.000 0.866 265 R HN 0.529 nan 8.270 nan 0.000 0.446 266 A N 1.427 124.325 122.820 0.131 0.000 1.902 266 A HA -0.086 4.239 4.320 0.008 0.000 0.217 266 A C 2.401 180.098 177.584 0.188 0.000 1.181 266 A CA 1.578 53.744 52.037 0.216 0.000 0.623 266 A CB -0.529 18.558 19.000 0.145 0.000 0.818 266 A HN 0.373 nan 8.150 nan 0.000 0.443 267 A N -1.062 121.789 122.820 0.052 0.000 1.902 267 A HA -0.066 4.259 4.320 0.008 0.000 0.217 267 A C 2.054 179.675 177.584 0.062 0.000 1.181 267 A CA 1.655 53.696 52.037 0.006 0.000 0.623 267 A CB -0.718 18.033 19.000 -0.414 0.000 0.818 267 A HN 0.731 nan 8.150 nan 0.000 0.443 268 F N -0.896 118.934 119.950 -0.200 0.000 2.102 268 F HA -0.157 4.375 4.527 0.009 0.000 0.298 268 F C 2.012 177.647 175.800 -0.276 0.000 1.105 268 F CA 1.693 59.494 58.000 -0.332 0.000 1.239 268 F CB -0.517 38.132 39.000 -0.585 0.000 0.991 268 F HN 0.386 nan 8.300 nan 0.000 0.474 269 W N -0.001 121.315 121.300 0.026 0.000 2.374 269 W HA -0.141 4.524 4.660 0.009 0.000 0.288 269 W C 2.189 178.661 176.519 -0.078 0.000 1.218 269 W CA 0.585 57.885 57.345 -0.075 0.000 1.245 269 W CB -0.469 29.021 29.460 0.050 0.000 1.126 269 W HN 0.166 nan 8.180 nan 0.000 0.545 270 L N -0.071 121.277 121.223 0.207 0.000 2.044 270 L HA -0.131 4.214 4.340 0.008 0.000 0.205 270 L C 2.147 179.054 176.870 0.063 0.000 1.075 270 L CA 1.756 56.705 54.840 0.182 0.000 0.747 270 L CB -1.122 41.133 42.059 0.328 0.000 0.903 270 L HN -0.164 nan 8.230 nan 0.000 0.435 271 V N 0.272 120.170 119.914 -0.026 0.000 2.343 271 V HA -0.320 3.805 4.120 0.008 0.000 0.247 271 V C 2.344 178.327 176.094 -0.185 0.000 1.051 271 V CA 2.014 64.205 62.300 -0.180 0.000 1.036 271 V CB -0.870 30.736 31.823 -0.361 0.000 0.654 271 V HN 0.635 nan 8.190 nan 0.000 0.451 272 D N -0.191 120.035 120.400 -0.289 0.000 2.123 272 D HA -0.210 4.435 4.640 0.008 0.000 0.196 272 D C 1.964 178.246 176.300 -0.031 0.000 0.992 272 D CA 1.509 55.373 54.000 -0.226 0.000 0.833 272 D CB -0.119 40.493 40.800 -0.312 0.000 0.954 272 D HN 0.310 nan 8.370 nan 0.000 0.455 273 L N 0.038 121.272 121.223 0.018 0.000 2.027 273 L HA 0.007 4.352 4.340 0.008 0.000 0.206 273 L C 2.150 179.046 176.870 0.043 0.000 1.074 273 L CA 1.425 56.291 54.840 0.044 0.000 0.745 273 L CB -0.528 41.560 42.059 0.047 0.000 0.898 273 L HN 0.189 nan 8.230 nan 0.000 0.433 274 L N -0.658 120.592 121.223 0.046 0.000 2.046 274 L HA -0.158 4.187 4.340 0.008 0.000 0.208 274 L C 2.627 179.578 176.870 0.134 0.000 1.077 274 L CA 1.064 55.965 54.840 0.102 0.000 0.747 274 L CB -0.705 41.440 42.059 0.142 0.000 0.896 274 L HN 0.305 nan 8.230 nan 0.000 0.432 275 E N -0.131 120.121 120.200 0.087 0.000 2.107 275 E HA -0.133 4.222 4.350 0.008 0.000 0.191 275 E C 2.405 179.039 176.600 0.057 0.000 0.982 275 E CA 1.503 57.947 56.400 0.075 0.000 0.809 275 E CB -0.203 29.524 29.700 0.044 0.000 0.756 275 E HN 0.508 nan 8.360 nan 0.000 0.459 276 S N 0.734 116.463 115.700 0.048 0.000 2.406 276 S HA 0.053 4.528 4.470 0.008 0.000 0.228 276 S C 2.119 176.751 174.600 0.054 0.000 1.020 276 S CA 0.862 59.091 58.200 0.048 0.000 0.965 276 S CB -0.020 63.211 63.200 0.053 0.000 0.798 276 S HN 0.190 nan 8.310 nan 0.000 0.488 277 A N 1.027 123.886 122.820 0.066 0.000 2.167 277 A HA 0.503 4.828 4.320 0.008 0.000 0.214 277 A C 1.748 179.380 177.584 0.080 0.000 1.151 277 A CA 0.634 52.715 52.037 0.074 0.000 0.735 277 A CB -1.332 17.717 19.000 0.082 0.000 0.802 277 A HN 1.615 nan 8.150 nan 0.000 0.467 278 G N -1.507 107.340 108.800 0.079 0.000 2.225 278 G HA2 -0.311 3.654 3.960 0.008 0.000 0.264 278 G HA3 -0.311 3.654 3.960 0.008 0.000 0.264 278 G C -0.046 174.896 174.900 0.070 0.000 1.060 278 G CA 0.209 45.343 45.100 0.056 0.000 0.833 278 G HN 1.111 nan 8.290 nan 0.000 0.498 279 Y N 0.751 121.048 120.300 -0.004 0.000 2.544 279 Y HA 0.418 4.974 4.550 0.011 0.000 0.330 279 Y C 0.981 176.852 175.900 -0.048 0.000 1.136 279 Y CA 0.073 58.163 58.100 -0.015 0.000 1.417 279 Y CB 0.802 39.257 38.460 -0.007 0.000 1.229 279 Y HN 0.204 nan 8.280 nan 0.000 0.532 280 E N 4.026 123.873 120.200 -0.589 0.000 2.498 280 E HA 0.177 4.533 4.350 0.008 0.000 0.203 280 E C 0.857 177.022 176.600 -0.725 0.000 1.013 280 E CA 0.362 56.438 56.400 -0.540 0.000 0.927 280 E CB 0.444 29.971 29.700 -0.288 0.000 1.012 280 E HN 0.878 nan 8.360 nan 0.000 0.482 281 G N 2.438 110.478 108.800 -1.267 0.000 2.588 281 G HA2 0.294 4.259 3.960 0.008 0.000 0.278 281 G HA3 0.294 4.259 3.960 0.008 0.000 0.278 281 G C -2.514 172.013 174.900 -0.622 0.000 1.307 281 G CA -0.960 43.670 45.100 -0.784 0.000 1.016 281 G HN -0.103 nan 8.290 nan 0.000 0.503 282 P HA 0.273 nan 4.420 nan 0.000 0.272 282 P C -0.518 176.629 177.300 -0.255 0.000 1.223 282 P CA -0.203 62.733 63.100 -0.273 0.000 0.784 282 P CB 0.561 32.160 31.700 -0.167 0.000 0.923 283 R N 1.429 121.724 120.500 -0.342 0.000 2.522 283 R HA 0.219 4.564 4.340 0.008 0.000 0.290 283 R C -0.017 175.888 176.300 -0.659 0.000 1.216 283 R CA -0.177 55.627 56.100 -0.494 0.000 1.250 283 R CB -0.718 29.198 30.300 -0.640 0.000 1.143 283 R HN 0.519 nan 8.270 nan 0.000 0.553 284 H N 3.026 121.720 119.070 -0.628 0.000 2.580 284 H HA 0.191 4.752 4.556 0.008 0.000 0.322 284 H C -0.804 174.141 175.328 -0.637 0.000 1.082 284 H CA -0.362 55.392 56.048 -0.490 0.000 1.383 284 H CB 0.619 30.326 29.762 -0.093 0.000 1.450 284 H HN 0.252 nan 8.280 nan 0.000 0.505 285 F N 3.566 122.996 119.950 -0.867 0.000 2.361 285 F HA 0.094 4.628 4.527 0.011 0.000 0.364 285 F C 0.433 175.954 175.800 -0.465 0.000 1.120 285 F CA -0.817 56.810 58.000 -0.623 0.000 1.102 285 F CB 0.938 39.467 39.000 -0.785 0.000 1.183 285 F HN 0.500 nan 8.300 nan 0.000 0.476 286 D N 5.673 126.056 120.400 -0.027 0.000 2.493 286 D HA 0.252 4.897 4.640 0.008 0.000 0.235 286 D C -0.992 175.438 176.300 0.216 0.000 1.117 286 D CA -0.148 53.920 54.000 0.112 0.000 0.930 286 D CB 0.018 40.960 40.800 0.236 0.000 1.010 286 D HN 0.194 nan 8.370 nan 0.000 0.514 287 F N 0.146 120.081 119.950 -0.024 0.000 2.675 287 F HA 0.700 5.231 4.527 0.007 0.000 0.324 287 F C -1.375 174.400 175.800 -0.041 0.000 1.106 287 F CA -1.294 56.694 58.000 -0.021 0.000 0.970 287 F CB 1.223 40.235 39.000 0.021 0.000 1.385 287 F HN -0.182 nan 8.300 nan 0.000 0.489 288 K N 1.653 121.768 120.400 -0.474 0.000 2.507 288 K HA 0.442 4.768 4.320 0.008 0.000 0.252 288 K C -2.990 173.456 176.600 -0.256 0.000 0.943 288 K CA -1.796 54.162 56.287 -0.549 0.000 0.808 288 K CB 2.231 34.314 32.500 -0.696 0.000 1.142 288 K HN 0.289 nan 8.250 nan 0.000 0.426 289 P HA 0.103 nan 4.420 nan 0.000 0.271 289 P C -2.489 174.943 177.300 0.220 0.000 1.233 289 P CA -1.103 62.032 63.100 0.058 0.000 0.764 289 P CB 0.055 31.741 31.700 -0.023 0.000 0.825 290 P HA -0.102 nan 4.420 nan 0.000 0.264 290 P C 0.979 178.398 177.300 0.198 0.000 1.173 290 P CA 0.266 63.513 63.100 0.246 0.000 0.761 290 P CB 0.410 32.197 31.700 0.145 0.000 0.794 291 R N 1.465 122.093 120.500 0.214 0.000 2.328 291 R HA -0.074 4.271 4.340 0.008 0.000 0.207 291 R C 0.896 177.158 176.300 -0.064 0.000 1.056 291 R CA 1.599 57.665 56.100 -0.056 0.000 1.016 291 R CB -1.171 29.032 30.300 -0.161 0.000 0.872 291 R HN 0.453 nan 8.270 nan 0.000 0.471 292 T N -2.184 112.368 114.554 -0.003 0.000 3.085 292 T HA 0.029 4.385 4.350 0.008 0.000 0.263 292 T C 0.329 175.000 174.700 -0.049 0.000 1.127 292 T CA 0.185 62.272 62.100 -0.022 0.000 1.103 292 T CB 0.027 68.899 68.868 0.007 0.000 0.921 292 T HN 0.171 nan 8.240 nan 0.000 0.510 293 E N 2.989 123.154 120.200 -0.058 0.000 2.283 293 E HA 0.398 4.753 4.350 0.008 0.000 0.271 293 E C -0.267 176.233 176.600 -0.166 0.000 1.031 293 E CA -0.605 55.746 56.400 -0.080 0.000 0.868 293 E CB 1.062 30.734 29.700 -0.047 0.000 1.094 293 E HN 0.602 nan 8.360 nan 0.000 0.401 294 D N -0.236 120.070 120.400 -0.157 0.000 2.539 294 D HA 0.097 4.742 4.640 0.008 0.000 0.280 294 D C 0.764 176.922 176.300 -0.236 0.000 1.208 294 D CA -0.501 53.344 54.000 -0.259 0.000 1.088 294 D CB -0.017 40.696 40.800 -0.145 0.000 1.149 294 D HN 0.169 nan 8.370 nan 0.000 0.596 295 F N 0.059 119.984 119.950 -0.042 0.000 2.216 295 F HA -0.052 4.479 4.527 0.008 0.000 0.300 295 F C 1.951 177.746 175.800 -0.009 0.000 1.085 295 F CA 0.974 58.936 58.000 -0.064 0.000 1.326 295 F CB -0.619 38.431 39.000 0.084 0.000 1.027 295 F HN 0.222 nan 8.300 nan 0.000 0.497 296 D N -0.279 120.273 120.400 0.253 0.000 2.144 296 D HA -0.120 4.525 4.640 0.008 0.000 0.199 296 D C 2.557 178.943 176.300 0.144 0.000 0.984 296 D CA 1.470 55.616 54.000 0.244 0.000 0.834 296 D CB -0.882 40.016 40.800 0.163 0.000 0.955 296 D HN 0.342 nan 8.370 nan 0.000 0.465 297 G N 0.724 109.557 108.800 0.054 0.000 2.408 297 G HA2 -0.176 3.789 3.960 0.008 0.000 0.217 297 G HA3 -0.176 3.789 3.960 0.008 0.000 0.217 297 G C 1.891 176.782 174.900 -0.015 0.000 1.150 297 G CA 0.526 45.638 45.100 0.020 0.000 0.776 297 G HN 0.209 nan 8.290 nan 0.000 0.542 298 V N -0.033 119.806 119.914 -0.126 0.000 2.255 298 V HA -0.209 3.916 4.120 0.008 0.000 0.247 298 V C 2.479 178.404 176.094 -0.282 0.000 1.051 298 V CA 2.033 64.161 62.300 -0.287 0.000 1.018 298 V CB -0.673 30.814 31.823 -0.560 0.000 0.641 298 V HN 0.652 nan 8.190 nan 0.000 0.445 299 W N -0.203 121.150 121.300 0.089 0.000 2.402 299 W HA -0.020 4.645 4.660 0.008 0.000 0.286 299 W C 2.563 179.085 176.519 0.006 0.000 1.221 299 W CA 0.778 58.136 57.345 0.022 0.000 1.257 299 W CB -0.519 28.946 29.460 0.008 0.000 1.120 299 W HN 0.189 nan 8.180 nan 0.000 0.551 300 A N -0.338 122.591 122.820 0.181 0.000 1.898 300 A HA -0.203 4.122 4.320 0.008 0.000 0.216 300 A C 2.024 179.640 177.584 0.053 0.000 1.181 300 A CA 2.006 54.106 52.037 0.104 0.000 0.620 300 A CB -1.148 17.900 19.000 0.080 0.000 0.819 300 A HN 0.181 nan 8.150 nan 0.000 0.442 301 S N -0.584 115.157 115.700 0.068 0.000 2.368 301 S HA -0.002 4.473 4.470 0.008 0.000 0.224 301 S C 2.171 176.746 174.600 -0.042 0.000 1.029 301 S CA 1.441 59.686 58.200 0.075 0.000 0.988 301 S CB -0.410 62.933 63.200 0.239 0.000 0.838 301 S HN 0.765 nan 8.310 nan 0.000 0.462 302 A N 1.150 123.999 122.820 0.048 0.000 1.898 302 A HA 0.247 4.572 4.320 0.008 0.000 0.216 302 A C 2.399 179.893 177.584 -0.151 0.000 1.181 302 A CA 1.697 53.683 52.037 -0.084 0.000 0.620 302 A CB -1.224 17.723 19.000 -0.089 0.000 0.819 302 A HN 0.675 nan 8.150 nan 0.000 0.442 303 A N -0.360 122.425 122.820 -0.058 0.000 1.902 303 A HA 0.131 4.456 4.320 0.008 0.000 0.217 303 A C 2.404 179.909 177.584 -0.132 0.000 1.181 303 A CA 1.860 53.863 52.037 -0.056 0.000 0.623 303 A CB -1.391 17.617 19.000 0.013 0.000 0.818 303 A HN 0.727 nan 8.150 nan 0.000 0.443 304 G N -0.744 107.972 108.800 -0.140 0.000 2.440 304 G HA2 -0.303 3.662 3.960 0.008 0.000 0.218 304 G HA3 -0.303 3.662 3.960 0.008 0.000 0.218 304 G C 1.592 176.329 174.900 -0.272 0.000 1.154 304 G CA 1.317 46.319 45.100 -0.164 0.000 0.767 304 G HN 0.516 nan 8.290 nan 0.000 0.552 305 C N 0.474 119.485 119.300 -0.481 0.000 2.398 305 C HA -0.079 4.386 4.460 0.008 0.000 0.276 305 C C 3.058 177.614 174.990 -0.723 0.000 1.222 305 C CA 1.415 59.961 59.018 -0.786 0.000 1.746 305 C CB -0.887 25.845 27.740 -1.679 0.000 2.039 305 C HN 0.491 nan 8.230 nan 0.000 0.470 306 M N -0.284 118.855 119.600 -0.769 0.000 2.156 306 M HA -0.116 4.369 4.480 0.008 0.000 0.264 306 M C 2.435 178.565 176.300 -0.283 0.000 1.067 306 M CA 1.431 56.243 55.300 -0.814 0.000 1.131 306 M CB -0.643 31.496 32.600 -0.767 0.000 1.368 306 M HN 0.356 nan 8.290 nan 0.000 0.416 307 R N 0.974 121.382 120.500 -0.154 0.000 2.096 307 R HA -0.182 4.163 4.340 0.008 0.000 0.240 307 R C 1.819 178.079 176.300 -0.067 0.000 1.139 307 R CA 2.026 58.097 56.100 -0.049 0.000 0.952 307 R CB -0.225 30.045 30.300 -0.050 0.000 0.854 307 R HN 0.363 nan 8.270 nan 0.000 0.436 308 N N -0.260 118.407 118.700 -0.055 0.000 2.166 308 N HA -0.210 4.535 4.740 0.008 0.000 0.186 308 N C 1.507 177.100 175.510 0.139 0.000 1.019 308 N CA 1.255 54.287 53.050 -0.030 0.000 0.856 308 N CB -0.524 37.913 38.487 -0.082 0.000 0.993 308 N HN 0.337 nan 8.380 nan 0.000 0.426 309 Y N 1.718 122.157 120.300 0.232 0.000 2.181 309 Y HA -0.058 4.496 4.550 0.007 0.000 0.288 309 Y C 2.217 178.269 175.900 0.253 0.000 1.146 309 Y CA 1.263 59.590 58.100 0.378 0.000 1.164 309 Y CB -0.349 38.333 38.460 0.370 0.000 0.982 309 Y HN -0.040 nan 8.280 nan 0.000 0.515 310 L N -0.553 120.923 121.223 0.422 0.000 2.046 310 L HA -0.246 4.099 4.340 0.008 0.000 0.208 310 L C 2.357 179.287 176.870 0.101 0.000 1.077 310 L CA 1.517 56.568 54.840 0.351 0.000 0.747 310 L CB -0.593 41.709 42.059 0.405 0.000 0.896 310 L HN 0.268 nan 8.230 nan 0.000 0.432 311 I N -0.809 119.625 120.570 -0.227 0.000 2.202 311 I HA -0.287 3.888 4.170 0.008 0.000 0.242 311 I C 2.358 178.417 176.117 -0.096 0.000 1.091 311 I CA 0.896 61.947 61.300 -0.416 0.000 1.368 311 I CB -0.235 37.433 38.000 -0.553 0.000 1.058 311 I HN 0.182 nan 8.210 nan 0.000 0.410 312 L N 0.985 122.168 121.223 -0.067 0.000 2.083 312 L HA -0.215 4.130 4.340 0.008 0.000 0.209 312 L C 2.457 179.296 176.870 -0.051 0.000 1.083 312 L CA 1.729 56.556 54.840 -0.020 0.000 0.752 312 L CB -1.147 40.880 42.059 -0.053 0.000 0.899 312 L HN 0.239 nan 8.230 nan 0.000 0.433 313 K N -0.246 120.108 120.400 -0.076 0.000 2.057 313 K HA -0.238 4.087 4.320 0.008 0.000 0.207 313 K C 2.103 178.735 176.600 0.053 0.000 1.049 313 K CA 1.673 57.934 56.287 -0.043 0.000 0.931 313 K CB -0.052 32.493 32.500 0.074 0.000 0.714 313 K HN 0.386 nan 8.250 nan 0.000 0.440 314 E N 0.178 120.452 120.200 0.123 0.000 2.051 314 E HA -0.193 4.162 4.350 0.008 0.000 0.192 314 E C 1.957 178.655 176.600 0.164 0.000 0.991 314 E CA 0.870 57.373 56.400 0.171 0.000 0.799 314 E CB 0.148 30.015 29.700 0.278 0.000 0.748 314 E HN 0.235 nan 8.360 nan 0.000 0.449 315 R N 0.182 120.787 120.500 0.175 0.000 2.092 315 R HA -0.047 4.298 4.340 0.008 0.000 0.231 315 R C 2.221 178.714 176.300 0.322 0.000 1.119 315 R CA 1.062 57.316 56.100 0.258 0.000 0.970 315 R CB -0.811 29.642 30.300 0.255 0.000 0.864 315 R HN 0.229 nan 8.270 nan 0.000 0.440 316 A N 1.506 124.423 122.820 0.162 0.000 1.898 316 A HA 0.011 4.336 4.320 0.008 0.000 0.216 316 A C 2.426 180.063 177.584 0.088 0.000 1.181 316 A CA 1.618 53.625 52.037 -0.051 0.000 0.620 316 A CB -0.498 18.241 19.000 -0.435 0.000 0.819 316 A HN 0.328 nan 8.150 nan 0.000 0.442 317 A N -0.091 122.769 122.820 0.067 0.000 1.898 317 A HA 0.191 4.517 4.320 0.008 0.000 0.216 317 A C 2.491 180.110 177.584 0.058 0.000 1.181 317 A CA 1.961 54.035 52.037 0.061 0.000 0.620 317 A CB -0.978 18.059 19.000 0.062 0.000 0.819 317 A HN 1.019 nan 8.150 nan 0.000 0.442 318 A N -1.032 121.843 122.820 0.093 0.000 1.902 318 A HA -0.050 4.275 4.320 0.008 0.000 0.217 318 A C 2.040 179.519 177.584 -0.175 0.000 1.181 318 A CA 1.650 53.732 52.037 0.075 0.000 0.623 318 A CB -0.722 18.417 19.000 0.232 0.000 0.818 318 A HN 0.730 nan 8.150 nan 0.000 0.443 319 F N 0.696 120.397 119.950 -0.416 0.000 2.102 319 F HA -0.155 4.377 4.527 0.008 0.000 0.298 319 F C 2.335 177.978 175.800 -0.262 0.000 1.105 319 F CA 1.829 59.438 58.000 -0.652 0.000 1.239 319 F CB -0.134 38.785 39.000 -0.136 0.000 0.991 319 F HN 0.048 nan 8.300 nan 0.000 0.474 320 R N 0.555 120.946 120.500 -0.182 0.000 2.115 320 R HA 0.030 4.375 4.340 0.008 0.000 0.230 320 R C 2.262 178.452 176.300 -0.184 0.000 1.111 320 R CA 1.086 57.051 56.100 -0.226 0.000 0.976 320 R CB -1.415 28.874 30.300 -0.019 0.000 0.870 320 R HN 0.434 nan 8.270 nan 0.000 0.445 321 A N 1.084 123.832 122.820 -0.121 0.000 2.067 321 A HA -0.068 4.257 4.320 0.008 0.000 0.217 321 A C 0.689 178.234 177.584 -0.066 0.000 1.156 321 A CA 0.027 52.024 52.037 -0.065 0.000 0.683 321 A CB -0.179 18.812 19.000 -0.015 0.000 0.808 321 A HN 0.112 nan 8.150 nan 0.000 0.455 322 D N 0.108 120.445 120.400 -0.105 0.000 2.434 322 D HA 0.116 4.761 4.640 0.008 0.000 0.252 322 D C -1.676 174.596 176.300 -0.046 0.000 1.185 322 D CA -1.652 52.329 54.000 -0.031 0.000 0.886 322 D CB 1.089 41.905 40.800 0.026 0.000 1.148 322 D HN 0.031 nan 8.370 nan 0.000 0.483 323 P HA -0.105 nan 4.420 nan 0.000 0.218 323 P C 1.063 178.360 177.300 -0.004 0.000 1.149 323 P CA 0.835 63.930 63.100 -0.008 0.000 0.817 323 P CB 0.265 31.970 31.700 0.008 0.000 0.785 324 E N -0.397 119.815 120.200 0.020 0.000 2.106 324 E HA -0.126 4.229 4.350 0.008 0.000 0.192 324 E C 1.707 178.318 176.600 0.019 0.000 0.984 324 E CA 0.894 57.314 56.400 0.034 0.000 0.806 324 E CB -0.253 29.486 29.700 0.065 0.000 0.750 324 E HN -0.037 nan 8.360 nan 0.000 0.458 325 V N 1.153 121.050 119.914 -0.029 0.000 2.453 325 V HA -0.205 3.920 4.120 0.008 0.000 0.247 325 V C 2.363 178.387 176.094 -0.117 0.000 1.048 325 V CA 1.383 63.609 62.300 -0.122 0.000 1.049 325 V CB -0.357 31.193 31.823 -0.455 0.000 0.672 325 V HN 0.298 nan 8.190 nan 0.000 0.457 326 Q N -0.089 119.648 119.800 -0.105 0.000 2.124 326 Q HA -0.247 4.098 4.340 0.008 0.000 0.202 326 Q C 2.208 178.195 176.000 -0.021 0.000 0.977 326 Q CA 1.810 57.573 55.803 -0.066 0.000 0.850 326 Q CB -0.238 28.468 28.738 -0.053 0.000 0.901 326 Q HN 0.791 nan 8.270 nan 0.000 0.429 327 E N 0.239 120.435 120.200 -0.007 0.000 2.072 327 E HA -0.125 4.230 4.350 0.008 0.000 0.191 327 E C 1.852 178.468 176.600 0.027 0.000 0.985 327 E CA 0.921 57.328 56.400 0.012 0.000 0.801 327 E CB 0.032 29.741 29.700 0.016 0.000 0.750 327 E HN 0.284 nan 8.360 nan 0.000 0.452 328 A N 0.903 123.745 122.820 0.036 0.000 1.933 328 A HA -0.121 4.204 4.320 0.008 0.000 0.218 328 A C 2.163 179.798 177.584 0.085 0.000 1.175 328 A CA 0.958 53.037 52.037 0.070 0.000 0.628 328 A CB -0.546 18.514 19.000 0.100 0.000 0.814 328 A HN 0.307 nan 8.150 nan 0.000 0.444 329 L N -1.230 120.029 121.223 0.059 0.000 2.093 329 L HA -0.152 4.193 4.340 0.008 0.000 0.208 329 L C 2.849 179.760 176.870 0.068 0.000 1.085 329 L CA 1.272 56.156 54.840 0.073 0.000 0.755 329 L CB -0.400 41.679 42.059 0.033 0.000 0.904 329 L HN 0.337 nan 8.230 nan 0.000 0.435 330 R N -0.231 120.295 120.500 0.044 0.000 2.092 330 R HA -0.094 4.251 4.340 0.008 0.000 0.231 330 R C 2.422 178.747 176.300 0.042 0.000 1.119 330 R CA 1.206 57.329 56.100 0.038 0.000 0.970 330 R CB -0.416 29.898 30.300 0.024 0.000 0.864 330 R HN 0.333 nan 8.270 nan 0.000 0.440 331 A N 1.010 123.856 122.820 0.044 0.000 1.972 331 A HA -0.073 4.252 4.320 0.008 0.000 0.219 331 A C 2.107 179.712 177.584 0.034 0.000 1.169 331 A CA 1.676 53.734 52.037 0.034 0.000 0.635 331 A CB -0.334 18.687 19.000 0.035 0.000 0.810 331 A HN 0.380 nan 8.150 nan 0.000 0.446 332 A N -1.986 120.884 122.820 0.083 0.000 2.251 332 A HA 0.389 4.715 4.320 0.008 0.000 0.209 332 A C 1.083 178.755 177.584 0.145 0.000 1.187 332 A CA 0.556 52.670 52.037 0.129 0.000 0.823 332 A CB -0.166 19.038 19.000 0.340 0.000 0.846 332 A HN 0.422 nan 8.150 nan 0.000 0.486 333 R N -2.165 118.389 120.500 0.090 0.000 3.776 333 R HA -0.146 4.199 4.340 0.008 0.000 0.312 333 R C 0.717 177.067 176.300 0.084 0.000 1.181 333 R CA 0.692 56.836 56.100 0.074 0.000 0.836 333 R CB -2.544 27.789 30.300 0.055 0.000 1.324 333 R HN 0.390 nan 8.270 nan 0.000 0.501 334 L N 0.752 122.031 121.223 0.092 0.000 2.187 334 L HA -0.182 4.163 4.340 0.008 0.000 0.213 334 L C 2.148 179.044 176.870 0.042 0.000 1.100 334 L CA 2.540 57.420 54.840 0.067 0.000 0.765 334 L CB -0.967 41.128 42.059 0.060 0.000 0.904 334 L HN 0.450 nan 8.230 nan 0.000 0.437 335 D N -0.804 119.619 120.400 0.040 0.000 2.149 335 D HA -0.214 4.432 4.640 0.008 0.000 0.201 335 D C 1.739 178.056 176.300 0.027 0.000 0.972 335 D CA 0.809 54.826 54.000 0.029 0.000 0.835 335 D CB -0.357 40.458 40.800 0.025 0.000 0.966 335 D HN 0.343 nan 8.370 nan 0.000 0.476 336 E N -0.376 119.843 120.200 0.032 0.000 2.153 336 E HA -0.106 4.249 4.350 0.008 0.000 0.194 336 E C 2.060 178.675 176.600 0.025 0.000 0.988 336 E CA 0.148 56.565 56.400 0.028 0.000 0.811 336 E CB -0.095 29.624 29.700 0.032 0.000 0.746 336 E HN 0.140 nan 8.360 nan 0.000 0.466 337 L N 0.694 121.933 121.223 0.027 0.000 2.079 337 L HA -0.151 4.194 4.340 0.008 0.000 0.210 337 L C 2.067 178.943 176.870 0.010 0.000 1.081 337 L CA 1.963 56.813 54.840 0.016 0.000 0.752 337 L CB -0.448 41.618 42.059 0.012 0.000 0.896 337 L HN 0.009 nan 8.230 nan 0.000 0.433 338 A N -1.570 121.260 122.820 0.015 0.000 2.119 338 A HA -0.041 4.284 4.320 0.008 0.000 0.216 338 A C 1.195 178.790 177.584 0.019 0.000 1.152 338 A CA 0.151 52.199 52.037 0.018 0.000 0.708 338 A CB -0.477 18.535 19.000 0.020 0.000 0.805 338 A HN 0.587 nan 8.150 nan 0.000 0.460 339 Q N 0.735 120.545 119.800 0.017 0.000 2.314 339 Q HA 0.309 4.655 4.340 0.008 0.000 0.258 339 Q C -2.361 173.647 176.000 0.013 0.000 0.954 339 Q CA -1.904 53.909 55.803 0.015 0.000 0.890 339 Q CB 0.217 28.964 28.738 0.015 0.000 1.210 339 Q HN 0.207 nan 8.270 nan 0.000 0.410 340 P HA -0.031 nan 4.420 nan 0.000 0.266 340 P C 0.184 177.488 177.300 0.005 0.000 1.195 340 P CA 0.125 63.233 63.100 0.012 0.000 0.768 340 P CB 0.723 32.431 31.700 0.012 0.000 0.838 341 T N 0.986 115.540 114.554 0.001 0.000 2.777 341 T HA -0.030 4.325 4.350 0.008 0.000 0.266 341 T C 0.963 175.657 174.700 -0.010 0.000 1.040 341 T CA 1.682 63.777 62.100 -0.008 0.000 1.141 341 T CB -0.145 68.714 68.868 -0.015 0.000 0.868 341 T HN 0.540 nan 8.240 nan 0.000 0.444 342 A N 0.530 123.346 122.820 -0.006 0.000 3.355 342 A HA 0.651 4.976 4.320 0.008 0.000 0.290 342 A C 1.441 179.024 177.584 -0.002 0.000 0.973 342 A CA -0.021 52.012 52.037 -0.007 0.000 0.933 342 A CB 0.076 19.069 19.000 -0.013 0.000 1.138 342 A HN 0.333 nan 8.150 nan 0.000 0.490 343 G N 0.748 109.549 108.800 0.001 0.000 2.470 343 G HA2 -0.182 3.783 3.960 0.008 0.000 0.220 343 G HA3 -0.182 3.783 3.960 0.008 0.000 0.220 343 G C 0.925 175.826 174.900 0.002 0.000 1.121 343 G CA 1.291 46.393 45.100 0.004 0.000 0.766 343 G HN 0.687 nan 8.290 nan 0.000 0.553 344 D N 0.198 120.598 120.400 0.001 0.000 2.347 344 D HA 0.242 4.887 4.640 0.008 0.000 0.215 344 D C 1.279 177.578 176.300 -0.002 0.000 0.976 344 D CA 0.800 54.800 54.000 0.001 0.000 0.884 344 D CB -0.296 40.505 40.800 0.002 0.000 0.915 344 D HN 0.672 nan 8.370 nan 0.000 0.526 345 G N -0.094 108.704 108.800 -0.004 0.000 2.619 345 G HA2 -0.191 3.775 3.960 0.008 0.000 0.686 345 G HA3 -0.191 3.775 3.960 0.008 0.000 0.686 345 G C 0.043 174.937 174.900 -0.010 0.000 1.256 345 G CA -0.223 44.873 45.100 -0.006 0.000 0.826 345 G HN 0.209 nan 8.290 nan 0.000 0.619 346 L N -0.002 121.214 121.223 -0.012 0.000 1.994 346 L HA -0.121 4.224 4.340 0.008 0.000 0.208 346 L C 3.002 179.861 176.870 -0.019 0.000 1.071 346 L CA 2.949 57.778 54.840 -0.018 0.000 0.745 346 L CB -0.375 41.673 42.059 -0.018 0.000 0.892 346 L HN 0.843 nan 8.230 nan 0.000 0.431 347 Q N -0.063 119.728 119.800 -0.015 0.000 2.061 347 Q HA -0.207 4.138 4.340 0.008 0.000 0.204 347 Q C 2.056 178.050 176.000 -0.011 0.000 0.984 347 Q CA 2.450 58.245 55.803 -0.013 0.000 0.846 347 Q CB -0.350 28.382 28.738 -0.009 0.000 0.902 347 Q HN 0.577 nan 8.270 nan 0.000 0.421 348 A N -0.150 122.665 122.820 -0.008 0.000 1.898 348 A HA -0.127 4.198 4.320 0.008 0.000 0.216 348 A C 1.979 179.560 177.584 -0.005 0.000 1.181 348 A CA 1.413 53.448 52.037 -0.004 0.000 0.620 348 A CB -0.842 18.157 19.000 -0.001 0.000 0.819 348 A HN 0.471 nan 8.150 nan 0.000 0.442 349 L N -0.037 121.179 121.223 -0.012 0.000 2.042 349 L HA -0.127 4.218 4.340 0.008 0.000 0.210 349 L C 2.202 179.059 176.870 -0.022 0.000 1.076 349 L CA 1.752 56.581 54.840 -0.018 0.000 0.749 349 L CB -0.597 41.445 42.059 -0.028 0.000 0.893 349 L HN 0.398 nan 8.230 nan 0.000 0.432 350 L N -0.246 120.960 121.223 -0.028 0.000 2.046 350 L HA -0.107 4.238 4.340 0.008 0.000 0.208 350 L C 0.436 177.297 176.870 -0.016 0.000 1.077 350 L CA 1.448 56.266 54.840 -0.037 0.000 0.747 350 L CB -2.180 39.856 42.059 -0.040 0.000 0.896 350 L HN 0.202 nan 8.230 nan 0.000 0.432 351 P HA -0.073 nan 4.420 nan 0.000 0.245 351 P C 0.125 177.438 177.300 0.022 0.000 1.206 351 P CA 0.605 63.710 63.100 0.009 0.000 0.781 351 P CB -0.127 31.578 31.700 0.007 0.000 0.994 352 D N -0.529 119.885 120.400 0.023 0.000 2.359 352 D HA 0.083 4.728 4.640 0.008 0.000 0.250 352 D C 1.379 177.718 176.300 0.066 0.000 1.264 352 D CA -0.045 53.977 54.000 0.036 0.000 0.911 352 D CB 0.162 40.977 40.800 0.025 0.000 1.056 352 D HN 0.133 nan 8.370 nan 0.000 0.499 353 R N 1.532 122.074 120.500 0.071 0.000 2.193 353 R HA -0.097 4.248 4.340 0.008 0.000 0.229 353 R C 1.881 178.248 176.300 0.112 0.000 1.110 353 R CA 1.146 57.303 56.100 0.095 0.000 0.988 353 R CB -0.018 30.326 30.300 0.073 0.000 0.871 353 R HN 0.435 nan 8.270 nan 0.000 0.458 354 S N -0.107 115.652 115.700 0.099 0.000 2.489 354 S HA 0.054 4.529 4.470 0.008 0.000 0.228 354 S C 1.888 176.581 174.600 0.154 0.000 0.995 354 S CA 0.603 58.881 58.200 0.131 0.000 0.934 354 S CB 0.371 63.634 63.200 0.106 0.000 0.771 354 S HN 0.292 nan 8.310 nan 0.000 0.522 355 A N -0.571 122.302 122.820 0.089 0.000 2.208 355 A HA 0.522 4.847 4.320 0.008 0.000 0.209 355 A C 1.297 178.935 177.584 0.090 0.000 1.161 355 A CA 0.391 52.427 52.037 -0.002 0.000 0.782 355 A CB -0.338 18.657 19.000 -0.008 0.000 0.816 355 A HN 0.619 nan 8.150 nan 0.000 0.477 356 F N -1.872 118.086 119.950 0.013 0.000 1.759 356 F HA 0.176 4.708 4.527 0.009 0.000 0.239 356 F C 1.435 177.298 175.800 0.105 0.000 1.234 356 F CA 0.547 58.575 58.000 0.046 0.000 1.313 356 F CB -0.351 38.650 39.000 0.002 0.000 1.912 356 F HN 0.053 nan 8.300 nan 0.000 0.254 357 E N 0.782 121.096 120.200 0.191 0.000 2.097 357 E HA -0.185 4.170 4.350 0.008 0.000 0.196 357 E C 0.656 177.259 176.600 0.006 0.000 1.000 357 E CA 2.035 58.475 56.400 0.067 0.000 0.804 357 E CB -0.154 29.628 29.700 0.137 0.000 0.740 357 E HN 0.358 nan 8.360 nan 0.000 0.454 358 D N -1.023 119.413 120.400 0.059 0.000 2.402 358 D HA 0.057 4.702 4.640 0.008 0.000 0.216 358 D C -0.533 175.811 176.300 0.074 0.000 1.128 358 D CA -0.227 53.798 54.000 0.043 0.000 0.833 358 D CB -0.088 40.740 40.800 0.047 0.000 0.971 358 D HN 0.037 nan 8.370 nan 0.000 0.503 359 F N 2.055 121.961 119.950 -0.074 0.000 2.443 359 F HA 0.218 4.751 4.527 0.010 0.000 0.353 359 F C 0.293 176.042 175.800 -0.086 0.000 1.101 359 F CA -0.680 57.282 58.000 -0.064 0.000 1.226 359 F CB 0.904 39.872 39.000 -0.053 0.000 1.140 359 F HN -0.304 nan 8.300 nan 0.000 0.557 360 D N 7.831 127.782 120.400 -0.748 0.000 2.473 360 D HA 0.332 4.977 4.640 0.008 0.000 0.226 360 D C -2.080 173.696 176.300 -0.874 0.000 1.089 360 D CA -2.450 51.199 54.000 -0.585 0.000 0.883 360 D CB 1.584 42.167 40.800 -0.361 0.000 1.029 360 D HN 0.235 nan 8.370 nan 0.000 0.517 361 P HA -0.036 nan 4.420 nan 0.000 0.220 361 P C 0.614 177.801 177.300 -0.189 0.000 1.148 361 P CA 0.626 63.557 63.100 -0.282 0.000 0.803 361 P CB 0.540 32.231 31.700 -0.014 0.000 0.782 362 D N -0.680 119.610 120.400 -0.183 0.000 2.123 362 D HA -0.050 4.595 4.640 0.008 0.000 0.200 362 D C 2.029 178.251 176.300 -0.130 0.000 0.976 362 D CA 1.326 55.253 54.000 -0.121 0.000 0.831 362 D CB -0.724 40.017 40.800 -0.098 0.000 0.974 362 D HN 0.040 nan 8.370 nan 0.000 0.469 363 A N 1.205 123.917 122.820 -0.181 0.000 1.855 363 A HA -0.015 4.310 4.320 0.008 0.000 0.215 363 A C 2.315 179.817 177.584 -0.137 0.000 1.191 363 A CA 2.187 54.132 52.037 -0.153 0.000 0.613 363 A CB -0.823 18.072 19.000 -0.175 0.000 0.829 363 A HN 0.218 nan 8.150 nan 0.000 0.442 364 A N -0.183 122.520 122.820 -0.194 0.000 1.933 364 A HA 0.152 4.477 4.320 0.008 0.000 0.218 364 A C 2.449 180.013 177.584 -0.034 0.000 1.175 364 A CA 2.056 54.039 52.037 -0.089 0.000 0.628 364 A CB -0.938 18.039 19.000 -0.038 0.000 0.814 364 A HN 1.090 nan 8.150 nan 0.000 0.444 365 A N -0.235 122.558 122.820 -0.045 0.000 2.019 365 A HA 0.204 4.529 4.320 0.008 0.000 0.219 365 A C 2.391 179.954 177.584 -0.036 0.000 1.164 365 A CA 1.751 53.775 52.037 -0.023 0.000 0.644 365 A CB -0.815 18.172 19.000 -0.022 0.000 0.805 365 A HN 1.057 nan 8.150 nan 0.000 0.449 366 A N -0.134 122.657 122.820 -0.049 0.000 2.070 366 A HA -0.047 4.278 4.320 0.008 0.000 0.220 366 A C 1.397 178.952 177.584 -0.047 0.000 1.159 366 A CA 0.370 52.379 52.037 -0.047 0.000 0.656 366 A CB -0.276 18.693 19.000 -0.051 0.000 0.800 366 A HN 0.537 nan 8.150 nan 0.000 0.453 367 R N 0.585 121.056 120.500 -0.048 0.000 2.421 367 R HA 0.308 4.653 4.340 0.008 0.000 0.305 367 R C 0.669 176.922 176.300 -0.078 0.000 1.039 367 R CA 0.197 56.264 56.100 -0.054 0.000 1.003 367 R CB 0.342 30.615 30.300 -0.044 0.000 0.959 367 R HN 0.345 nan 8.270 nan 0.000 0.427 368 G N 2.437 111.186 108.800 -0.085 0.000 2.483 368 G HA2 0.054 4.019 3.960 0.008 0.000 0.248 368 G HA3 0.054 4.019 3.960 0.008 0.000 0.248 368 G C 0.904 175.682 174.900 -0.204 0.000 1.248 368 G CA -0.648 44.379 45.100 -0.122 0.000 0.838 368 G HN 0.484 nan 8.290 nan 0.000 0.566 369 M N 1.807 121.195 119.600 -0.354 0.000 2.419 369 M HA 0.124 4.609 4.480 0.008 0.000 0.264 369 M C 2.123 178.073 176.300 -0.583 0.000 1.082 369 M CA 0.722 55.607 55.300 -0.692 0.000 1.119 369 M CB -1.073 30.655 32.600 -1.454 0.000 1.398 369 M HN 1.239 nan 8.290 nan 0.000 0.453 370 A N 0.126 122.771 122.820 -0.292 0.000 2.872 370 A HA -0.217 4.108 4.320 0.008 0.000 0.273 370 A C 0.835 178.473 177.584 0.091 0.000 1.442 370 A CA 0.691 52.684 52.037 -0.074 0.000 0.801 370 A CB -2.601 16.384 19.000 -0.025 0.000 1.031 370 A HN 0.365 nan 8.150 nan 0.000 0.582 371 F N -0.033 119.940 119.950 0.038 0.000 2.293 371 F HA 0.029 4.562 4.527 0.010 0.000 0.297 371 F C 2.186 178.021 175.800 0.059 0.000 1.089 371 F CA 1.114 59.141 58.000 0.045 0.000 1.377 371 F CB -0.303 38.713 39.000 0.027 0.000 1.051 371 F HN 0.409 nan 8.300 nan 0.000 0.511 372 E N 0.159 120.496 120.200 0.228 0.000 2.106 372 E HA -0.182 4.174 4.350 0.008 0.000 0.192 372 E C 2.348 179.033 176.600 0.142 0.000 0.984 372 E CA 0.603 57.097 56.400 0.157 0.000 0.806 372 E CB -0.390 29.374 29.700 0.106 0.000 0.750 372 E HN 0.358 nan 8.360 nan 0.000 0.458 373 R N 0.731 121.310 120.500 0.132 0.000 2.096 373 R HA -0.132 4.213 4.340 0.008 0.000 0.235 373 R C 2.451 178.851 176.300 0.168 0.000 1.127 373 R CA 0.907 57.081 56.100 0.123 0.000 0.968 373 R CB -0.234 30.124 30.300 0.098 0.000 0.861 373 R HN 0.109 nan 8.270 nan 0.000 0.440 374 L N 1.150 122.497 121.223 0.208 0.000 2.056 374 L HA -0.133 4.212 4.340 0.008 0.000 0.207 374 L C 1.638 178.695 176.870 0.312 0.000 1.078 374 L CA 2.259 57.262 54.840 0.271 0.000 0.749 374 L CB -0.698 41.532 42.059 0.285 0.000 0.901 374 L HN 0.166 nan 8.230 nan 0.000 0.433 375 D N -1.472 119.076 120.400 0.246 0.000 2.178 375 D HA -0.235 4.410 4.640 0.008 0.000 0.202 375 D C 2.138 178.547 176.300 0.181 0.000 0.974 375 D CA 0.830 54.968 54.000 0.231 0.000 0.841 375 D CB 0.053 40.954 40.800 0.168 0.000 0.953 375 D HN 0.427 nan 8.370 nan 0.000 0.478 376 Q N -0.168 119.722 119.800 0.151 0.000 2.172 376 Q HA 0.020 4.365 4.340 0.008 0.000 0.200 376 Q C 1.989 178.060 176.000 0.118 0.000 0.964 376 Q CA 0.946 56.810 55.803 0.101 0.000 0.855 376 Q CB -0.267 28.519 28.738 0.081 0.000 0.918 376 Q HN 0.392 nan 8.270 nan 0.000 0.444 377 L N -0.527 120.821 121.223 0.207 0.000 2.093 377 L HA -0.119 4.226 4.340 0.008 0.000 0.208 377 L C 2.250 179.350 176.870 0.382 0.000 1.085 377 L CA 1.050 56.069 54.840 0.298 0.000 0.755 377 L CB -0.590 41.701 42.059 0.387 0.000 0.904 377 L HN 0.305 nan 8.230 nan 0.000 0.435 378 A N -0.612 122.392 122.820 0.307 0.000 1.930 378 A HA -0.264 4.061 4.320 0.008 0.000 0.217 378 A C 2.200 179.600 177.584 -0.306 0.000 1.175 378 A CA 1.906 53.861 52.037 -0.137 0.000 0.627 378 A CB -0.418 18.508 19.000 -0.123 0.000 0.815 378 A HN 0.377 nan 8.150 nan 0.000 0.443 379 M N 0.041 119.555 119.600 -0.143 0.000 2.099 379 M HA -0.099 4.386 4.480 0.008 0.000 0.262 379 M C 1.197 177.396 176.300 -0.168 0.000 1.067 379 M CA 2.064 57.246 55.300 -0.197 0.000 1.124 379 M CB -0.401 32.146 32.600 -0.089 0.000 1.353 379 M HN 0.324 nan 8.290 nan 0.000 0.410 380 D N -0.670 119.683 120.400 -0.077 0.000 2.123 380 D HA -0.201 4.444 4.640 0.008 0.000 0.196 380 D C 2.066 178.276 176.300 -0.149 0.000 0.992 380 D CA 1.358 55.297 54.000 -0.101 0.000 0.833 380 D CB -0.603 40.145 40.800 -0.087 0.000 0.954 380 D HN 0.518 nan 8.370 nan 0.000 0.455 381 H N -0.170 118.868 119.070 -0.053 0.000 2.357 381 H HA -0.067 4.495 4.556 0.009 0.000 0.301 381 H C 2.213 177.437 175.328 -0.172 0.000 1.082 381 H CA 0.655 56.685 56.048 -0.030 0.000 1.342 381 H CB -0.237 29.611 29.762 0.144 0.000 1.389 381 H HN 0.108 nan 8.280 nan 0.000 0.511 382 L N 1.034 122.060 121.223 -0.328 0.000 2.046 382 L HA -0.120 4.225 4.340 0.008 0.000 0.208 382 L C 2.028 178.752 176.870 -0.243 0.000 1.077 382 L CA 1.398 55.950 54.840 -0.479 0.000 0.747 382 L CB -0.649 40.907 42.059 -0.838 0.000 0.896 382 L HN 0.131 nan 8.230 nan 0.000 0.432 383 L N -0.330 120.774 121.223 -0.197 0.000 2.599 383 L HA 0.207 4.552 4.340 0.008 0.000 0.230 383 L C 1.432 178.251 176.870 -0.085 0.000 1.141 383 L CA 0.492 55.253 54.840 -0.132 0.000 0.877 383 L CB -0.927 41.061 42.059 -0.119 0.000 1.009 383 L HN 0.554 nan 8.230 nan 0.000 0.447 384 G N 0.624 109.381 108.800 -0.073 0.000 2.221 384 G HA2 -0.309 3.656 3.960 0.008 0.000 0.265 384 G HA3 -0.309 3.656 3.960 0.008 0.000 0.265 384 G C 0.586 175.452 174.900 -0.057 0.000 1.041 384 G CA 0.308 45.385 45.100 -0.038 0.000 0.807 384 G HN 0.492 nan 8.290 nan 0.000 0.502 385 A N -0.573 122.193 122.820 -0.089 0.000 2.532 385 A HA 0.743 5.068 4.320 0.008 0.000 0.273 385 A C 0.956 178.472 177.584 -0.112 0.000 1.342 385 A CA 1.263 53.252 52.037 -0.080 0.000 0.929 385 A CB 0.094 19.051 19.000 -0.073 0.000 1.051 385 A HN 1.091 nan 8.150 nan 0.000 0.521 386 R N -2.549 117.860 120.500 -0.153 0.000 2.888 386 R HA 0.400 4.745 4.340 0.008 0.000 0.277 386 R C 0.469 176.659 176.300 -0.183 0.000 0.981 386 R CA -0.286 55.679 56.100 -0.225 0.000 0.841 386 R CB -0.455 29.578 30.300 -0.445 0.000 1.405 386 R HN 0.427 nan 8.270 nan 0.000 0.472 387 G N 0.000 108.722 108.800 -0.130 0.000 5.446 387 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 387 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 387 G CA 0.000 45.158 45.100 0.097 0.000 0.502 387 G HN 0.000 nan 8.290 nan 0.000 0.925