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 2vmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKYLPQQDPQ VFAAIEQERK RQHAKIELIA SENFVSRAVM EAQGSVLTNK DATA SEQUENCE YAEGYPGRRA YGGCEYVDIV EELARERAKQ LFGAEHANVQ PHSGAQANMA DATA SEQUENCE VYFTVLEHGD TVLGMNLSHG GHLTHGSPVN FSGVQYNFVA YGVDPETHVI DATA SEQUENCE DYDDVREKAR LHRPKLIVAA ASAYPRIIDF AKFREIADEV GAYLMVDMAH DATA SEQUENCE IAGLVAAGLH PNPVPYAHFV TTTTHKTLRG PRGGMILCQE QFAKQIDKAI DATA SEQUENCE FPGIQGGPLM HVIAAKAVAF GEALQDDFKA YAKRVVDNAK RLASALQNEG DATA SEQUENCE FTLVSGGTDN HLLLVDLRPQ QLTGKTAEKV LDEVGITVNK NTIPYDPESP DATA SEQUENCE FVTSGIRIGT AAVTTRGFGL EEMDEIAAII GLVLKNVGSE QALEEARQRV DATA SEQUENCE AALTD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.201 176.300 -0.165 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 K N 0.472 120.746 120.400 -0.210 0.000 2.325 2 K HA 0.237 4.577 4.320 0.033 0.000 0.203 2 K C 0.696 176.986 176.600 -0.517 0.000 1.128 2 K CA 0.771 56.798 56.287 -0.433 0.000 0.931 2 K CB 0.409 32.530 32.500 -0.632 0.000 1.125 2 K HN 0.644 nan 8.250 nan 0.000 0.487 3 Y N 0.328 120.552 120.300 -0.126 0.000 2.436 3 Y HA 0.070 4.627 4.550 0.011 0.000 0.288 3 Y C 1.837 177.656 175.900 -0.135 0.000 1.112 3 Y CA 0.064 58.097 58.100 -0.112 0.000 1.220 3 Y CB -0.048 38.369 38.460 -0.073 0.000 1.073 3 Y HN 0.034 nan 8.280 nan 0.000 0.552 4 L N 1.495 122.711 121.223 -0.011 0.000 2.042 4 L HA -0.071 4.289 4.340 0.033 0.000 0.210 4 L C -0.905 175.842 176.870 -0.204 0.000 1.076 4 L CA 1.964 56.771 54.840 -0.054 0.000 0.749 4 L CB -1.607 40.463 42.059 0.018 0.000 0.893 4 L HN -0.010 nan 8.230 nan 0.000 0.432 5 P HA -0.227 nan 4.420 nan 0.000 0.216 5 P C 1.467 178.615 177.300 -0.254 0.000 1.153 5 P CA 1.507 64.172 63.100 -0.724 0.000 0.858 5 P CB 0.033 31.133 31.700 -1.001 0.000 0.789 6 Q N -0.347 119.339 119.800 -0.189 0.000 2.049 6 Q HA -0.196 4.164 4.340 0.033 0.000 0.198 6 Q C 2.348 178.328 176.000 -0.033 0.000 0.971 6 Q CA 1.689 57.440 55.803 -0.087 0.000 0.833 6 Q CB -1.025 27.669 28.738 -0.073 0.000 0.896 6 Q HN 0.007 nan 8.270 nan 0.000 0.434 7 Q N 0.339 120.130 119.800 -0.016 0.000 2.084 7 Q HA -0.077 4.283 4.340 0.033 0.000 0.202 7 Q C -0.334 175.674 176.000 0.014 0.000 0.978 7 Q CA 1.762 57.570 55.803 0.009 0.000 0.844 7 Q CB 0.157 28.909 28.738 0.023 0.000 0.898 7 Q HN 0.280 nan 8.270 nan 0.000 0.426 8 D N -1.532 118.881 120.400 0.022 0.000 2.429 8 D HA 0.205 4.865 4.640 0.033 0.000 0.255 8 D C -2.255 174.100 176.300 0.093 0.000 1.257 8 D CA -1.731 52.299 54.000 0.050 0.000 0.890 8 D CB 1.305 42.138 40.800 0.055 0.000 1.267 8 D HN -0.029 nan 8.370 nan 0.000 0.521 9 P HA -0.155 nan 4.420 nan 0.000 0.216 9 P C 1.461 178.843 177.300 0.137 0.000 1.153 9 P CA 1.233 64.412 63.100 0.131 0.000 0.858 9 P CB 0.553 32.301 31.700 0.080 0.000 0.789 10 Q N -0.738 119.112 119.800 0.084 0.000 2.030 10 Q HA -0.128 4.232 4.340 0.033 0.000 0.204 10 Q C 2.140 178.178 176.000 0.063 0.000 0.986 10 Q CA 1.513 57.352 55.803 0.059 0.000 0.843 10 Q CB -0.894 27.868 28.738 0.039 0.000 0.904 10 Q HN 0.100 nan 8.270 nan 0.000 0.420 11 V N 0.515 120.478 119.914 0.081 0.000 2.295 11 V HA -0.243 3.897 4.120 0.033 0.000 0.246 11 V C 1.953 178.115 176.094 0.113 0.000 1.049 11 V CA 1.744 64.092 62.300 0.080 0.000 1.024 11 V CB -0.624 31.246 31.823 0.078 0.000 0.648 11 V HN 0.314 nan 8.190 nan 0.000 0.447 12 F N 1.623 121.576 119.950 0.005 0.000 2.095 12 F HA -0.189 4.348 4.527 0.017 0.000 0.298 12 F C 2.291 178.092 175.800 0.002 0.000 1.104 12 F CA 1.405 59.407 58.000 0.004 0.000 1.232 12 F CB -0.720 38.282 39.000 0.002 0.000 0.987 12 F HN 0.080 nan 8.300 nan 0.000 0.475 13 A N 0.227 122.995 122.820 -0.086 0.000 1.908 13 A HA -0.073 4.267 4.320 0.033 0.000 0.218 13 A C 2.424 179.904 177.584 -0.172 0.000 1.181 13 A CA 1.952 53.884 52.037 -0.175 0.000 0.627 13 A CB -1.549 17.429 19.000 -0.037 0.000 0.818 13 A HN 0.505 nan 8.150 nan 0.000 0.445 14 A N -0.227 122.536 122.820 -0.095 0.000 1.898 14 A HA -0.011 4.329 4.320 0.033 0.000 0.216 14 A C 2.116 179.644 177.584 -0.092 0.000 1.181 14 A CA 1.372 53.367 52.037 -0.070 0.000 0.620 14 A CB -0.542 18.441 19.000 -0.027 0.000 0.819 14 A HN 0.485 nan 8.150 nan 0.000 0.442 15 I N -0.365 120.138 120.570 -0.112 0.000 2.226 15 I HA -0.219 3.971 4.170 0.033 0.000 0.245 15 I C 2.498 178.513 176.117 -0.170 0.000 1.100 15 I CA 1.234 62.472 61.300 -0.103 0.000 1.374 15 I CB -0.324 37.648 38.000 -0.047 0.000 1.057 15 I HN 0.299 nan 8.210 nan 0.000 0.413 16 E N 0.662 120.657 120.200 -0.342 0.000 2.051 16 E HA -0.258 4.112 4.350 0.033 0.000 0.192 16 E C 2.149 178.640 176.600 -0.181 0.000 0.991 16 E CA 1.296 57.492 56.400 -0.339 0.000 0.799 16 E CB -0.339 29.020 29.700 -0.570 0.000 0.748 16 E HN 0.579 nan 8.360 nan 0.000 0.449 17 Q N 0.303 120.013 119.800 -0.151 0.000 2.077 17 Q HA -0.241 4.119 4.340 0.033 0.000 0.206 17 Q C 2.186 178.157 176.000 -0.049 0.000 0.989 17 Q CA 1.905 57.659 55.803 -0.081 0.000 0.853 17 Q CB -0.166 28.534 28.738 -0.063 0.000 0.907 17 Q HN 0.113 nan 8.270 nan 0.000 0.418 18 E N 0.928 121.100 120.200 -0.046 0.000 2.077 18 E HA -0.197 4.173 4.350 0.033 0.000 0.193 18 E C 1.818 178.420 176.600 0.003 0.000 0.989 18 E CA 1.368 57.761 56.400 -0.012 0.000 0.800 18 E CB -0.103 29.593 29.700 -0.007 0.000 0.746 18 E HN 0.182 nan 8.360 nan 0.000 0.452 19 R N 0.194 120.682 120.500 -0.021 0.000 2.083 19 R HA -0.153 4.207 4.340 0.033 0.000 0.237 19 R C 2.169 178.467 176.300 -0.003 0.000 1.137 19 R CA 2.015 58.107 56.100 -0.013 0.000 0.951 19 R CB -0.076 30.198 30.300 -0.043 0.000 0.851 19 R HN 0.087 nan 8.270 nan 0.000 0.434 20 K N -0.360 120.029 120.400 -0.019 0.000 2.097 20 K HA -0.125 4.215 4.320 0.033 0.000 0.205 20 K C 2.258 178.889 176.600 0.051 0.000 1.050 20 K CA 1.074 57.364 56.287 0.005 0.000 0.938 20 K CB -0.161 32.325 32.500 -0.023 0.000 0.718 20 K HN 0.127 nan 8.250 nan 0.000 0.442 21 R N 1.551 122.072 120.500 0.034 0.000 2.073 21 R HA -0.182 4.178 4.340 0.033 0.000 0.234 21 R C 2.086 178.426 176.300 0.065 0.000 1.134 21 R CA 1.694 57.821 56.100 0.045 0.000 0.952 21 R CB -0.051 30.268 30.300 0.033 0.000 0.850 21 R HN 0.288 nan 8.270 nan 0.000 0.433 22 Q N -1.212 118.636 119.800 0.081 0.000 2.135 22 Q HA -0.251 4.109 4.340 0.033 0.000 0.204 22 Q C 1.971 177.973 176.000 0.005 0.000 0.981 22 Q CA 2.051 57.925 55.803 0.119 0.000 0.856 22 Q CB -0.230 28.614 28.738 0.176 0.000 0.902 22 Q HN 0.562 nan 8.270 nan 0.000 0.425 23 H N -0.259 118.755 119.070 -0.093 0.000 2.395 23 H HA 0.049 4.624 4.556 0.032 0.000 0.299 23 H C 1.807 177.107 175.328 -0.047 0.000 1.070 23 H CA 1.438 57.415 56.048 -0.118 0.000 1.356 23 H CB 0.085 29.789 29.762 -0.097 0.000 1.401 23 H HN 0.231 nan 8.280 nan 0.000 0.524 24 A N 0.892 123.726 122.820 0.024 0.000 1.930 24 A HA 0.045 4.385 4.320 0.033 0.000 0.215 24 A C 0.949 178.520 177.584 -0.022 0.000 1.176 24 A CA 0.492 52.536 52.037 0.012 0.000 0.632 24 A CB 0.037 19.079 19.000 0.070 0.000 0.819 24 A HN 0.161 nan 8.150 nan 0.000 0.445 25 K N -0.192 120.206 120.400 -0.004 0.000 2.098 25 K HA 0.495 4.835 4.320 0.033 0.000 0.257 25 K C -0.749 175.855 176.600 0.007 0.000 0.999 25 K CA -0.392 55.904 56.287 0.016 0.000 0.924 25 K CB 0.970 33.492 32.500 0.036 0.000 1.028 25 K HN 0.234 nan 8.250 nan 0.000 0.466 26 I N 2.069 122.654 120.570 0.024 0.000 2.281 26 I HA 0.015 4.205 4.170 0.033 0.000 0.293 26 I C 0.400 176.526 176.117 0.014 0.000 1.085 26 I CA -0.515 60.794 61.300 0.016 0.000 1.257 26 I CB 0.538 38.581 38.000 0.072 0.000 1.430 26 I HN 0.419 nan 8.210 nan 0.000 0.489 27 E N 7.287 127.497 120.200 0.017 0.000 2.105 27 E HA 0.226 4.596 4.350 0.033 0.000 0.285 27 E C -0.125 176.466 176.600 -0.015 0.000 1.055 27 E CA 0.185 56.597 56.400 0.021 0.000 0.843 27 E CB 0.581 30.319 29.700 0.063 0.000 1.067 27 E HN 0.582 nan 8.360 nan 0.000 0.398 28 L N 4.978 126.195 121.223 -0.011 0.000 2.906 28 L HA 0.354 4.714 4.340 0.033 0.000 0.255 28 L C 0.239 177.105 176.870 -0.007 0.000 1.166 28 L CA -0.398 54.436 54.840 -0.011 0.000 0.977 28 L CB 0.180 42.233 42.059 -0.010 0.000 1.313 28 L HN 0.547 nan 8.230 nan 0.000 0.549 29 I N 1.134 121.699 120.570 -0.007 0.000 2.662 29 I HA -0.073 4.117 4.170 0.033 0.000 0.285 29 I C 1.622 177.761 176.117 0.037 0.000 1.161 29 I CA 0.063 61.370 61.300 0.010 0.000 1.415 29 I CB 1.435 39.438 38.000 0.005 0.000 1.385 29 I HN 0.167 nan 8.210 nan 0.000 0.552 30 A N 4.549 127.423 122.820 0.089 0.000 2.070 30 A HA -0.137 4.203 4.320 0.033 0.000 0.220 30 A C 2.118 179.850 177.584 0.246 0.000 1.159 30 A CA 1.709 53.854 52.037 0.180 0.000 0.656 30 A CB -0.401 18.698 19.000 0.164 0.000 0.800 30 A HN 0.804 nan 8.150 nan 0.000 0.453 31 S N -0.903 114.886 115.700 0.148 0.000 2.575 31 S HA 0.173 4.663 4.470 0.033 0.000 0.215 31 S C 0.391 174.954 174.600 -0.062 0.000 0.966 31 S CA -0.269 57.888 58.200 -0.071 0.000 0.911 31 S CB 0.058 63.243 63.200 -0.025 0.000 0.780 31 S HN 0.607 nan 8.310 nan 0.000 0.514 32 E N 1.107 121.278 120.200 -0.049 0.000 2.227 32 E HA 0.543 4.913 4.350 0.033 0.000 0.268 32 E C -0.690 175.783 176.600 -0.211 0.000 0.990 32 E CA -0.740 55.584 56.400 -0.127 0.000 0.856 32 E CB 0.881 30.485 29.700 -0.160 0.000 1.159 32 E HN 0.152 nan 8.360 nan 0.000 0.401 33 N N 0.287 118.788 118.700 -0.332 0.000 3.106 33 N HA 0.355 5.115 4.740 0.033 0.000 0.253 33 N C -1.911 173.229 175.510 -0.617 0.000 1.506 33 N CA -0.552 52.265 53.050 -0.389 0.000 0.876 33 N CB 0.995 39.428 38.487 -0.090 0.000 1.452 33 N HN 0.204 nan 8.380 nan 0.000 0.542 34 F N 1.000 120.956 119.950 0.011 0.000 2.449 34 F HA 0.388 4.930 4.527 0.026 0.000 0.342 34 F C 0.738 176.532 175.800 -0.010 0.000 1.127 34 F CA -0.879 57.119 58.000 -0.004 0.000 0.975 34 F CB 1.192 40.183 39.000 -0.016 0.000 1.146 34 F HN 0.123 nan 8.300 nan 0.000 0.444 35 V N 0.331 120.332 119.914 0.145 0.000 2.953 35 V HA 0.652 4.792 4.120 0.033 0.000 0.304 35 V C 0.392 176.528 176.094 0.070 0.000 1.073 35 V CA -0.872 61.474 62.300 0.077 0.000 1.064 35 V CB 1.133 32.982 31.823 0.043 0.000 1.047 35 V HN 0.838 nan 8.190 nan 0.000 0.478 36 S N 2.807 118.528 115.700 0.035 0.000 2.600 36 S HA 0.313 4.803 4.470 0.033 0.000 0.265 36 S C 0.911 175.523 174.600 0.020 0.000 1.325 36 S CA -0.126 58.087 58.200 0.022 0.000 1.002 36 S CB 0.637 63.842 63.200 0.008 0.000 0.921 36 S HN 0.766 nan 8.310 nan 0.000 0.554 37 R N 0.939 121.448 120.500 0.016 0.000 2.120 37 R HA -0.050 4.310 4.340 0.033 0.000 0.234 37 R C 2.585 178.890 176.300 0.008 0.000 1.123 37 R CA 1.261 57.370 56.100 0.014 0.000 0.975 37 R CB -0.972 29.335 30.300 0.011 0.000 0.866 37 R HN 0.823 nan 8.270 nan 0.000 0.446 38 A N 0.755 123.576 122.820 0.002 0.000 1.908 38 A HA -0.134 4.206 4.320 0.033 0.000 0.218 38 A C 2.342 179.917 177.584 -0.013 0.000 1.181 38 A CA 1.454 53.488 52.037 -0.006 0.000 0.627 38 A CB -0.561 18.433 19.000 -0.010 0.000 0.818 38 A HN 0.117 nan 8.150 nan 0.000 0.445 39 V N -0.085 119.819 119.914 -0.016 0.000 2.295 39 V HA -0.329 3.811 4.120 0.033 0.000 0.246 39 V C 2.669 178.754 176.094 -0.016 0.000 1.049 39 V CA 2.340 64.622 62.300 -0.030 0.000 1.024 39 V CB -0.674 31.130 31.823 -0.031 0.000 0.648 39 V HN 0.589 nan 8.190 nan 0.000 0.447 40 M N -0.791 118.810 119.600 0.002 0.000 2.117 40 M HA -0.206 4.294 4.480 0.033 0.000 0.262 40 M C 2.193 178.503 176.300 0.017 0.000 1.065 40 M CA 1.828 57.136 55.300 0.014 0.000 1.114 40 M CB -0.559 32.055 32.600 0.025 0.000 1.361 40 M HN 0.372 nan 8.290 nan 0.000 0.408 41 E N 0.483 120.690 120.200 0.012 0.000 2.085 41 E HA -0.188 4.182 4.350 0.033 0.000 0.194 41 E C 2.116 178.723 176.600 0.011 0.000 0.994 41 E CA 1.315 57.723 56.400 0.012 0.000 0.801 41 E CB -0.162 29.542 29.700 0.008 0.000 0.743 41 E HN 0.522 nan 8.360 nan 0.000 0.453 42 A N 1.357 124.178 122.820 0.002 0.000 1.902 42 A HA -0.245 4.095 4.320 0.033 0.000 0.217 42 A C 2.059 179.663 177.584 0.033 0.000 1.181 42 A CA 1.331 53.369 52.037 0.003 0.000 0.623 42 A CB -0.429 18.556 19.000 -0.025 0.000 0.818 42 A HN 0.189 nan 8.150 nan 0.000 0.443 43 Q N -0.953 118.865 119.800 0.031 0.000 2.226 43 Q HA -0.111 4.249 4.340 0.033 0.000 0.204 43 Q C 1.736 177.809 176.000 0.122 0.000 0.975 43 Q CA 1.167 57.020 55.803 0.083 0.000 0.866 43 Q CB -0.329 28.434 28.738 0.041 0.000 0.915 43 Q HN 0.660 nan 8.270 nan 0.000 0.440 44 G N 1.127 109.961 108.800 0.057 0.000 3.314 44 G HA2 0.045 4.025 3.960 0.033 0.000 0.238 44 G HA3 0.045 4.025 3.960 0.033 0.000 0.238 44 G C 0.384 175.284 174.900 0.001 0.000 1.184 44 G CA 0.074 45.191 45.100 0.029 0.000 0.806 44 G HN 0.274 nan 8.290 nan 0.000 0.536 45 S N -0.746 114.959 115.700 0.008 0.000 2.681 45 S HA 0.281 4.771 4.470 0.033 0.000 0.270 45 S C 1.597 176.164 174.600 -0.056 0.000 1.209 45 S CA 0.069 58.261 58.200 -0.013 0.000 0.988 45 S CB 1.433 64.639 63.200 0.009 0.000 1.006 45 S HN 0.526 nan 8.310 nan 0.000 0.558 46 V N -1.023 118.861 119.914 -0.051 0.000 3.305 46 V HA 0.057 4.197 4.120 0.033 0.000 0.269 46 V C 1.711 177.764 176.094 -0.068 0.000 1.157 46 V CA 0.804 63.063 62.300 -0.069 0.000 1.157 46 V CB -1.377 30.417 31.823 -0.049 0.000 0.772 46 V HN 0.669 nan 8.190 nan 0.000 0.498 47 L N 1.041 122.242 121.223 -0.037 0.000 2.353 47 L HA -0.086 4.274 4.340 0.033 0.000 0.220 47 L C 2.735 179.577 176.870 -0.046 0.000 1.133 47 L CA 2.264 57.105 54.840 0.001 0.000 0.798 47 L CB -1.337 40.761 42.059 0.066 0.000 0.922 47 L HN 0.530 nan 8.230 nan 0.000 0.445 48 T N -1.032 113.355 114.554 -0.278 0.000 2.881 48 T HA -0.179 4.191 4.350 0.033 0.000 0.270 48 T C 1.604 176.164 174.700 -0.233 0.000 1.068 48 T CA 1.773 63.563 62.100 -0.518 0.000 1.131 48 T CB -0.353 67.981 68.868 -0.890 0.000 0.871 48 T HN 0.533 nan 8.240 nan 0.000 0.479 49 N N -0.009 118.601 118.700 -0.149 0.000 2.512 49 N HA 0.005 4.765 4.740 0.033 0.000 0.183 49 N C 0.398 175.883 175.510 -0.041 0.000 1.073 49 N CA 0.246 53.245 53.050 -0.085 0.000 0.911 49 N CB 0.114 38.568 38.487 -0.055 0.000 0.964 49 N HN 0.129 nan 8.380 nan 0.000 0.447 50 K N 0.825 121.200 120.400 -0.040 0.000 2.234 50 K HA 0.142 4.482 4.320 0.033 0.000 0.277 50 K C -1.445 175.139 176.600 -0.026 0.000 1.038 50 K CA -0.482 55.810 56.287 0.010 0.000 0.888 50 K CB 0.152 32.669 32.500 0.028 0.000 1.091 50 K HN -0.067 nan 8.250 nan 0.000 0.467 51 Y N 2.486 122.809 120.300 0.037 0.000 2.436 51 Y HA 0.315 4.889 4.550 0.041 0.000 0.336 51 Y C 0.533 176.398 175.900 -0.058 0.000 1.049 51 Y CA 0.354 58.460 58.100 0.011 0.000 1.294 51 Y CB 1.239 39.767 38.460 0.114 0.000 1.179 51 Y HN 0.715 nan 8.280 nan 0.000 0.520 52 A N 4.217 127.044 122.820 0.012 0.000 2.806 52 A HA 0.267 4.607 4.320 0.033 0.000 0.266 52 A C -0.119 177.281 177.584 -0.308 0.000 0.926 52 A CA -0.593 51.371 52.037 -0.121 0.000 1.068 52 A CB -0.346 18.593 19.000 -0.100 0.000 1.189 52 A HN 0.775 nan 8.150 nan 0.000 0.481 53 E N 0.263 120.210 120.200 -0.420 0.000 2.442 53 E HA 0.376 4.746 4.350 0.033 0.000 0.262 53 E C 1.009 177.101 176.600 -0.847 0.000 1.004 53 E CA 1.345 57.213 56.400 -0.886 0.000 0.928 53 E CB 0.527 29.637 29.700 -0.983 0.000 0.937 53 E HN 1.053 nan 8.360 nan 0.000 0.446 54 G N 1.373 109.508 108.800 -1.108 0.000 2.472 54 G HA2 -0.217 3.763 3.960 0.033 0.000 0.205 54 G HA3 -0.217 3.763 3.960 0.033 0.000 0.205 54 G C -1.436 173.038 174.900 -0.710 0.000 1.270 54 G CA -0.706 44.084 45.100 -0.517 0.000 0.974 54 G HN 0.435 nan 8.290 nan 0.000 0.542 55 Y N -0.145 120.140 120.300 -0.025 0.000 2.634 55 Y HA 0.612 5.182 4.550 0.034 0.000 0.340 55 Y C -2.022 173.878 175.900 -0.000 0.000 1.058 55 Y CA -1.867 56.234 58.100 0.002 0.000 1.081 55 Y CB 1.914 40.408 38.460 0.057 0.000 1.295 55 Y HN 0.433 nan 8.280 nan 0.000 0.487 56 P HA 0.050 nan 4.420 nan 0.000 0.261 56 P C 0.591 177.942 177.300 0.084 0.000 1.183 56 P CA 2.065 65.219 63.100 0.091 0.000 0.761 56 P CB 0.252 32.007 31.700 0.092 0.000 0.785 57 G N 3.150 111.977 108.800 0.045 0.000 2.184 57 G HA2 -0.274 3.706 3.960 0.033 0.000 0.264 57 G HA3 -0.274 3.706 3.960 0.033 0.000 0.264 57 G C 0.496 175.426 174.900 0.050 0.000 0.975 57 G CA -0.200 44.923 45.100 0.038 0.000 0.642 57 G HN 0.567 nan 8.290 nan 0.000 0.536 58 R N -0.010 120.532 120.500 0.070 0.000 2.648 58 R HA 0.247 4.607 4.340 0.033 0.000 0.341 58 R C 0.308 176.648 176.300 0.067 0.000 1.154 58 R CA -0.507 55.644 56.100 0.084 0.000 1.228 58 R CB 0.404 30.781 30.300 0.127 0.000 1.311 58 R HN 0.242 nan 8.270 nan 0.000 0.659 59 R N -0.107 120.403 120.500 0.017 0.000 2.528 59 R HA 0.428 4.788 4.340 0.033 0.000 0.271 59 R C 1.154 177.430 176.300 -0.039 0.000 1.056 59 R CA -0.064 56.005 56.100 -0.052 0.000 1.117 59 R CB 0.923 31.186 30.300 -0.062 0.000 1.085 59 R HN 0.149 nan 8.270 nan 0.000 0.530 60 A N 1.584 124.313 122.820 -0.151 0.000 1.898 60 A HA -0.078 4.262 4.320 0.033 0.000 0.216 60 A C 0.022 177.664 177.584 0.096 0.000 1.181 60 A CA 1.388 53.343 52.037 -0.136 0.000 0.620 60 A CB -0.149 18.574 19.000 -0.461 0.000 0.819 60 A HN 0.513 nan 8.150 nan 0.000 0.442 61 Y N -1.608 118.676 120.300 -0.026 0.000 2.549 61 Y HA 0.596 5.165 4.550 0.032 0.000 0.339 61 Y C 1.044 176.932 175.900 -0.021 0.000 1.053 61 Y CA -1.647 56.440 58.100 -0.021 0.000 1.105 61 Y CB 0.221 38.669 38.460 -0.020 0.000 1.258 61 Y HN 0.161 nan 8.280 nan 0.000 0.478 62 G N -0.303 108.588 108.800 0.150 0.000 2.653 62 G HA2 0.396 4.376 3.960 0.033 0.000 0.265 62 G HA3 0.396 4.376 3.960 0.033 0.000 0.265 62 G C 0.806 175.733 174.900 0.045 0.000 1.237 62 G CA -0.067 45.069 45.100 0.060 0.000 0.946 62 G HN 1.413 nan 8.290 nan 0.000 0.522 63 G N -2.580 106.216 108.800 -0.006 0.000 2.153 63 G HA2 -0.295 3.685 3.960 0.033 0.000 0.252 63 G HA3 -0.295 3.685 3.960 0.033 0.000 0.252 63 G C 0.902 175.771 174.900 -0.053 0.000 0.994 63 G CA 0.656 45.741 45.100 -0.026 0.000 0.698 63 G HN 0.928 nan 8.290 nan 0.000 0.521 64 C N 0.256 119.518 119.300 -0.064 0.000 2.754 64 C HA 0.343 4.823 4.460 0.033 0.000 0.276 64 C C 2.283 177.188 174.990 -0.141 0.000 1.264 64 C CA 0.386 59.365 59.018 -0.065 0.000 1.700 64 C CB -0.476 27.244 27.740 -0.033 0.000 1.885 64 C HN 0.640 nan 8.230 nan 0.000 0.607 65 E N 0.981 121.003 120.200 -0.296 0.000 2.114 65 E HA -0.235 4.135 4.350 0.033 0.000 0.199 65 E C 1.238 177.629 176.600 -0.349 0.000 1.008 65 E CA 1.987 58.134 56.400 -0.422 0.000 0.810 65 E CB -0.290 28.974 29.700 -0.728 0.000 0.739 65 E HN 0.806 nan 8.360 nan 0.000 0.456 66 Y N -0.639 119.669 120.300 0.014 0.000 2.301 66 Y HA -0.064 4.506 4.550 0.033 0.000 0.295 66 Y C 2.391 178.296 175.900 0.008 0.000 1.119 66 Y CA 0.448 58.554 58.100 0.010 0.000 1.162 66 Y CB -0.416 38.048 38.460 0.007 0.000 1.046 66 Y HN 0.016 nan 8.280 nan 0.000 0.538 67 V N -1.519 118.464 119.914 0.114 0.000 2.594 67 V HA -0.231 3.909 4.120 0.033 0.000 0.253 67 V C 1.379 177.493 176.094 0.033 0.000 1.069 67 V CA 2.132 64.468 62.300 0.060 0.000 1.082 67 V CB -0.514 31.329 31.823 0.033 0.000 0.680 67 V HN 0.208 nan 8.190 nan 0.000 0.469 68 D N 0.896 121.305 120.400 0.016 0.000 2.117 68 D HA -0.079 4.581 4.640 0.033 0.000 0.197 68 D C 2.046 178.370 176.300 0.039 0.000 0.987 68 D CA 1.966 55.977 54.000 0.018 0.000 0.829 68 D CB -0.288 40.509 40.800 -0.004 0.000 0.961 68 D HN 0.549 nan 8.370 nan 0.000 0.460 69 I N 0.129 120.733 120.570 0.056 0.000 2.226 69 I HA -0.228 3.962 4.170 0.033 0.000 0.245 69 I C 2.366 178.518 176.117 0.058 0.000 1.100 69 I CA 0.556 61.897 61.300 0.068 0.000 1.374 69 I CB -0.154 37.909 38.000 0.104 0.000 1.057 69 I HN -0.099 nan 8.210 nan 0.000 0.413 70 V N 0.686 120.633 119.914 0.056 0.000 2.295 70 V HA -0.325 3.815 4.120 0.033 0.000 0.246 70 V C 2.496 178.608 176.094 0.031 0.000 1.049 70 V CA 2.297 64.618 62.300 0.036 0.000 1.024 70 V CB -0.642 31.199 31.823 0.030 0.000 0.648 70 V HN 0.483 nan 8.190 nan 0.000 0.447 71 E N -0.303 119.917 120.200 0.034 0.000 2.077 71 E HA -0.262 4.108 4.350 0.033 0.000 0.193 71 E C 2.301 178.938 176.600 0.062 0.000 0.989 71 E CA 1.268 57.694 56.400 0.043 0.000 0.800 71 E CB -0.081 29.644 29.700 0.043 0.000 0.746 71 E HN 0.448 nan 8.360 nan 0.000 0.452 72 E N 0.581 120.816 120.200 0.059 0.000 2.110 72 E HA -0.161 4.209 4.350 0.033 0.000 0.193 72 E C 2.190 178.826 176.600 0.061 0.000 0.988 72 E CA 0.726 57.161 56.400 0.059 0.000 0.804 72 E CB -0.231 29.501 29.700 0.053 0.000 0.745 72 E HN 0.359 nan 8.360 nan 0.000 0.458 73 L N -0.010 121.248 121.223 0.058 0.000 2.012 73 L HA -0.219 4.141 4.340 0.033 0.000 0.210 73 L C 2.537 179.468 176.870 0.102 0.000 1.073 73 L CA 1.365 56.242 54.840 0.062 0.000 0.748 73 L CB -0.576 41.509 42.059 0.044 0.000 0.891 73 L HN 0.085 nan 8.230 nan 0.000 0.431 74 A N 0.105 122.991 122.820 0.110 0.000 1.883 74 A HA -0.234 4.106 4.320 0.033 0.000 0.217 74 A C 2.385 180.139 177.584 0.284 0.000 1.186 74 A CA 1.763 53.936 52.037 0.227 0.000 0.624 74 A CB -0.529 18.544 19.000 0.122 0.000 0.822 74 A HN 0.345 nan 8.150 nan 0.000 0.444 75 R N -0.790 119.794 120.500 0.140 0.000 2.066 75 R HA -0.092 4.268 4.340 0.033 0.000 0.232 75 R C 2.070 178.387 176.300 0.029 0.000 1.131 75 R CA 1.315 57.450 56.100 0.059 0.000 0.955 75 R CB -0.345 29.961 30.300 0.011 0.000 0.851 75 R HN 0.473 nan 8.270 nan 0.000 0.432 76 E N 0.722 120.948 120.200 0.043 0.000 2.106 76 E HA -0.131 4.240 4.350 0.033 0.000 0.192 76 E C 2.035 178.643 176.600 0.013 0.000 0.984 76 E CA 1.068 57.483 56.400 0.024 0.000 0.806 76 E CB -0.089 29.629 29.700 0.030 0.000 0.750 76 E HN 0.295 nan 8.360 nan 0.000 0.458 77 R N 0.489 121.020 120.500 0.051 0.000 2.092 77 R HA -0.009 4.351 4.340 0.033 0.000 0.231 77 R C 2.332 178.571 176.300 -0.101 0.000 1.119 77 R CA 1.107 57.226 56.100 0.033 0.000 0.970 77 R CB -0.282 30.110 30.300 0.153 0.000 0.864 77 R HN 0.096 nan 8.270 nan 0.000 0.440 78 A N 1.528 124.248 122.820 -0.166 0.000 1.902 78 A HA -0.209 4.131 4.320 0.033 0.000 0.217 78 A C 1.887 179.401 177.584 -0.117 0.000 1.181 78 A CA 1.488 53.304 52.037 -0.367 0.000 0.623 78 A CB -0.237 18.546 19.000 -0.361 0.000 0.818 78 A HN 0.189 nan 8.150 nan 0.000 0.443 79 K N -0.780 119.581 120.400 -0.065 0.000 2.097 79 K HA -0.156 4.184 4.320 0.033 0.000 0.205 79 K C 2.370 178.947 176.600 -0.038 0.000 1.050 79 K CA 1.462 57.736 56.287 -0.022 0.000 0.938 79 K CB -0.155 32.337 32.500 -0.014 0.000 0.718 79 K HN 0.650 nan 8.250 nan 0.000 0.442 80 Q N 0.527 120.286 119.800 -0.067 0.000 2.084 80 Q HA -0.174 4.186 4.340 0.033 0.000 0.202 80 Q C 1.991 177.900 176.000 -0.151 0.000 0.978 80 Q CA 1.110 56.864 55.803 -0.082 0.000 0.844 80 Q CB 0.050 28.747 28.738 -0.068 0.000 0.898 80 Q HN 0.145 nan 8.270 nan 0.000 0.426 81 L N -0.702 120.355 121.223 -0.277 0.000 2.056 81 L HA -0.087 4.273 4.340 0.033 0.000 0.207 81 L C 1.228 177.728 176.870 -0.618 0.000 1.078 81 L CA 1.780 56.290 54.840 -0.549 0.000 0.749 81 L CB -0.229 41.293 42.059 -0.894 0.000 0.901 81 L HN 0.251 nan 8.230 nan 0.000 0.433 82 F N -1.214 118.667 119.950 -0.114 0.000 2.728 82 F HA 0.417 4.963 4.527 0.031 0.000 0.314 82 F C 1.663 177.425 175.800 -0.064 0.000 1.094 82 F CA 0.181 58.129 58.000 -0.087 0.000 1.217 82 F CB -0.311 38.615 39.000 -0.123 0.000 1.056 82 F HN 0.062 nan 8.300 nan 0.000 0.577 83 G N 1.437 110.281 108.800 0.072 0.000 2.221 83 G HA2 -0.093 3.887 3.960 0.033 0.000 0.265 83 G HA3 -0.093 3.887 3.960 0.033 0.000 0.265 83 G C 0.255 175.176 174.900 0.034 0.000 1.041 83 G CA 0.091 45.212 45.100 0.035 0.000 0.807 83 G HN 0.651 nan 8.290 nan 0.000 0.502 84 A N -0.847 122.002 122.820 0.047 0.000 2.302 84 A HA 0.762 5.102 4.320 0.033 0.000 0.285 84 A C 1.059 178.661 177.584 0.030 0.000 1.105 84 A CA 0.452 52.506 52.037 0.028 0.000 0.816 84 A CB 0.599 19.611 19.000 0.020 0.000 1.067 84 A HN 0.408 nan 8.150 nan 0.000 0.489 85 E N -0.664 119.561 120.200 0.041 0.000 2.216 85 E HA -0.037 4.333 4.350 0.033 0.000 0.192 85 E C -0.182 176.493 176.600 0.125 0.000 0.988 85 E CA 0.985 57.419 56.400 0.057 0.000 0.834 85 E CB 0.070 29.793 29.700 0.039 0.000 0.772 85 E HN 0.734 nan 8.360 nan 0.000 0.479 86 H N -1.190 117.885 119.070 0.009 0.000 2.974 86 H HA 0.559 5.136 4.556 0.035 0.000 0.366 86 H C -1.770 173.568 175.328 0.018 0.000 1.155 86 H CA -0.563 55.492 56.048 0.013 0.000 1.186 86 H CB 1.655 31.428 29.762 0.019 0.000 1.799 86 H HN -0.017 nan 8.280 nan 0.000 0.541 87 A N 3.813 126.282 122.820 -0.586 0.000 2.386 87 A HA 0.478 4.818 4.320 0.033 0.000 0.311 87 A C -1.159 176.114 177.584 -0.519 0.000 1.068 87 A CA -0.844 50.962 52.037 -0.386 0.000 0.743 87 A CB 1.303 20.194 19.000 -0.180 0.000 1.258 87 A HN 0.707 nan 8.150 nan 0.000 0.429 88 N N 1.886 120.473 118.700 -0.188 0.000 2.491 88 N HA 0.307 5.067 4.740 0.033 0.000 0.274 88 N C -0.005 175.528 175.510 0.038 0.000 1.023 88 N CA -0.171 52.864 53.050 -0.025 0.000 0.902 88 N CB 1.936 40.475 38.487 0.086 0.000 1.267 88 N HN 0.714 nan 8.380 nan 0.000 0.503 89 V N 1.315 121.275 119.914 0.076 0.000 3.542 89 V HA 0.206 4.346 4.120 0.033 0.000 0.296 89 V C 1.305 177.427 176.094 0.047 0.000 1.364 89 V CA 0.316 62.673 62.300 0.095 0.000 1.118 89 V CB -0.089 31.821 31.823 0.143 0.000 0.972 89 V HN 0.540 nan 8.190 nan 0.000 0.430 90 Q N 0.693 120.514 119.800 0.035 0.000 2.331 90 Q HA 0.159 4.519 4.340 0.033 0.000 0.203 90 Q C -1.542 174.367 176.000 -0.152 0.000 0.944 90 Q CA -0.347 55.424 55.803 -0.053 0.000 0.892 90 Q CB -0.951 27.750 28.738 -0.061 0.000 0.983 90 Q HN 0.557 nan 8.270 nan 0.000 0.482 91 P HA -0.097 nan 4.420 nan 0.000 0.263 91 P C -0.039 177.196 177.300 -0.108 0.000 1.195 91 P CA 0.543 63.557 63.100 -0.145 0.000 0.762 91 P CB 0.389 32.056 31.700 -0.055 0.000 0.799 92 H N 0.555 119.609 119.070 -0.026 0.000 2.489 92 H HA -0.006 4.569 4.556 0.032 0.000 0.293 92 H C 0.978 176.292 175.328 -0.022 0.000 1.066 92 H CA 1.223 57.247 56.048 -0.039 0.000 1.305 92 H CB 0.053 29.787 29.762 -0.047 0.000 1.386 92 H HN 0.505 nan 8.280 nan 0.000 0.551 93 S N -2.775 112.986 115.700 0.101 0.000 2.636 93 S HA 0.397 4.887 4.470 0.033 0.000 0.268 93 S C 1.279 175.924 174.600 0.075 0.000 1.159 93 S CA -0.382 57.877 58.200 0.099 0.000 0.815 93 S CB 1.136 64.388 63.200 0.088 0.000 1.130 93 S HN 0.097 nan 8.310 nan 0.000 0.471 94 G N 0.759 109.615 108.800 0.093 0.000 2.442 94 G HA2 0.076 4.056 3.960 0.033 0.000 0.219 94 G HA3 0.076 4.056 3.960 0.033 0.000 0.219 94 G C 1.513 176.434 174.900 0.034 0.000 1.141 94 G CA 1.196 46.308 45.100 0.020 0.000 0.763 94 G HN 1.367 nan 8.290 nan 0.000 0.554 95 A N 0.243 123.116 122.820 0.089 0.000 1.883 95 A HA -0.128 4.212 4.320 0.033 0.000 0.217 95 A C 2.382 180.012 177.584 0.076 0.000 1.186 95 A CA 2.238 54.369 52.037 0.156 0.000 0.624 95 A CB -0.428 18.676 19.000 0.174 0.000 0.822 95 A HN 0.347 nan 8.150 nan 0.000 0.444 96 Q N -0.580 119.225 119.800 0.008 0.000 2.172 96 Q HA 0.138 4.498 4.340 0.033 0.000 0.200 96 Q C 2.260 178.218 176.000 -0.070 0.000 0.964 96 Q CA 1.479 57.245 55.803 -0.061 0.000 0.855 96 Q CB -0.633 28.077 28.738 -0.047 0.000 0.918 96 Q HN 0.652 nan 8.270 nan 0.000 0.444 97 A N 0.798 123.589 122.820 -0.049 0.000 1.877 97 A HA -0.226 4.114 4.320 0.033 0.000 0.216 97 A C 1.810 179.318 177.584 -0.126 0.000 1.186 97 A CA 1.724 53.720 52.037 -0.070 0.000 0.620 97 A CB -0.619 18.349 19.000 -0.053 0.000 0.822 97 A HN 0.334 nan 8.150 nan 0.000 0.443 98 N N -0.515 118.108 118.700 -0.129 0.000 2.069 98 N HA -0.179 4.581 4.740 0.033 0.000 0.191 98 N C 1.733 176.981 175.510 -0.436 0.000 1.031 98 N CA 1.758 54.617 53.050 -0.318 0.000 0.852 98 N CB -0.543 37.858 38.487 -0.144 0.000 1.018 98 N HN 0.620 nan 8.380 nan 0.000 0.423 99 M N 0.555 120.131 119.600 -0.040 0.000 2.082 99 M HA -0.206 4.294 4.480 0.033 0.000 0.258 99 M C 1.832 178.157 176.300 0.041 0.000 1.069 99 M CA 1.917 57.254 55.300 0.061 0.000 1.102 99 M CB -0.059 32.358 32.600 -0.305 0.000 1.336 99 M HN 0.209 nan 8.290 nan 0.000 0.404 100 A N -0.697 122.087 122.820 -0.059 0.000 1.898 100 A HA -0.098 4.242 4.320 0.033 0.000 0.216 100 A C 2.010 179.569 177.584 -0.040 0.000 1.181 100 A CA 1.734 53.765 52.037 -0.010 0.000 0.620 100 A CB -1.020 17.959 19.000 -0.035 0.000 0.819 100 A HN 0.434 nan 8.150 nan 0.000 0.442 101 V N -0.942 118.844 119.914 -0.214 0.000 2.295 101 V HA -0.272 3.868 4.120 0.033 0.000 0.246 101 V C 2.438 178.359 176.094 -0.289 0.000 1.049 101 V CA 1.898 63.941 62.300 -0.428 0.000 1.024 101 V CB -1.146 30.359 31.823 -0.530 0.000 0.648 101 V HN 0.633 nan 8.190 nan 0.000 0.447 102 Y N -0.863 119.364 120.300 -0.123 0.000 2.165 102 Y HA -0.205 4.366 4.550 0.035 0.000 0.286 102 Y C 2.301 178.191 175.900 -0.017 0.000 1.155 102 Y CA 0.933 58.945 58.100 -0.147 0.000 1.164 102 Y CB -1.293 37.195 38.460 0.046 0.000 0.978 102 Y HN 0.270 nan 8.280 nan 0.000 0.513 103 F N 0.757 120.799 119.950 0.154 0.000 2.202 103 F HA -0.223 4.325 4.527 0.035 0.000 0.301 103 F C 2.203 177.999 175.800 -0.008 0.000 1.082 103 F CA 1.919 59.986 58.000 0.111 0.000 1.313 103 F CB -0.530 38.514 39.000 0.074 0.000 1.024 103 F HN -0.031 nan 8.300 nan 0.000 0.495 104 T N -0.541 113.982 114.554 -0.051 0.000 2.737 104 T HA -0.126 4.245 4.350 0.033 0.000 0.265 104 T C 1.982 176.519 174.700 -0.272 0.000 1.038 104 T CA 2.059 64.044 62.100 -0.191 0.000 1.144 104 T CB -0.542 68.156 68.868 -0.284 0.000 0.866 104 T HN 0.255 nan 8.240 nan 0.000 0.434 105 V N -1.770 117.929 119.914 -0.359 0.000 3.621 105 V HA 0.479 4.619 4.120 0.033 0.000 0.263 105 V C 0.398 176.351 176.094 -0.236 0.000 1.272 105 V CA -0.081 61.977 62.300 -0.403 0.000 1.080 105 V CB -0.465 30.895 31.823 -0.772 0.000 0.816 105 V HN 0.236 nan 8.190 nan 0.000 0.451 106 L N 0.886 121.988 121.223 -0.202 0.000 2.342 106 L HA 0.670 5.030 4.340 0.033 0.000 0.271 106 L C -0.204 176.677 176.870 0.018 0.000 1.008 106 L CA -0.505 54.251 54.840 -0.140 0.000 0.818 106 L CB 2.066 43.883 42.059 -0.404 0.000 1.296 106 L HN 0.109 nan 8.230 nan 0.000 0.427 107 E N 0.187 120.433 120.200 0.077 0.000 2.250 107 E HA 0.184 4.554 4.350 0.033 0.000 0.269 107 E C -0.545 176.223 176.600 0.279 0.000 1.018 107 E CA -0.770 55.718 56.400 0.146 0.000 0.873 107 E CB 1.058 30.807 29.700 0.081 0.000 1.134 107 E HN 0.442 nan 8.360 nan 0.000 0.403 108 H N 0.949 120.108 119.070 0.148 0.000 3.167 108 H HA -0.102 4.473 4.556 0.033 0.000 0.306 108 H C 0.872 176.242 175.328 0.071 0.000 0.965 108 H CA 1.890 57.973 56.048 0.057 0.000 1.408 108 H CB 0.169 29.931 29.762 -0.000 0.000 1.406 108 H HN 0.813 nan 8.280 nan 0.000 0.576 109 G N 4.494 113.033 108.800 -0.436 0.000 2.195 109 G HA2 -0.255 3.725 3.960 0.033 0.000 0.246 109 G HA3 -0.255 3.725 3.960 0.033 0.000 0.246 109 G C 0.087 174.942 174.900 -0.075 0.000 0.984 109 G CA 0.226 45.141 45.100 -0.310 0.000 0.633 109 G HN 0.691 nan 8.290 nan 0.000 0.525 110 D N 1.414 121.829 120.400 0.025 0.000 2.449 110 D HA 0.406 5.066 4.640 0.033 0.000 0.236 110 D C 0.818 177.067 176.300 -0.086 0.000 1.149 110 D CA 0.877 54.868 54.000 -0.015 0.000 0.878 110 D CB 0.645 41.429 40.800 -0.027 0.000 1.198 110 D HN 0.131 nan 8.370 nan 0.000 0.446 111 T N 1.285 115.769 114.554 -0.116 0.000 2.817 111 T HA 0.412 4.782 4.350 0.033 0.000 0.293 111 T C -0.019 174.499 174.700 -0.302 0.000 0.964 111 T CA -0.557 61.437 62.100 -0.176 0.000 1.085 111 T CB 0.760 69.575 68.868 -0.088 0.000 0.921 111 T HN -0.005 nan 8.240 nan 0.000 0.502 112 V N 4.329 123.920 119.914 -0.538 0.000 2.656 112 V HA 0.527 4.667 4.120 0.033 0.000 0.307 112 V C -0.640 175.118 176.094 -0.560 0.000 1.051 112 V CA -1.055 60.797 62.300 -0.748 0.000 0.893 112 V CB 1.903 32.767 31.823 -1.598 0.000 0.999 112 V HN 0.656 nan 8.190 nan 0.000 0.426 113 L N 4.024 125.107 121.223 -0.233 0.000 2.280 113 L HA 0.949 5.309 4.340 0.033 0.000 0.287 113 L C 0.251 177.216 176.870 0.158 0.000 1.023 113 L CA 0.492 55.338 54.840 0.010 0.000 0.819 113 L CB 0.867 43.011 42.059 0.142 0.000 1.212 113 L HN 0.811 nan 8.230 nan 0.000 0.420 114 G N 3.996 112.884 108.800 0.146 0.000 2.818 114 G HA2 0.430 4.410 3.960 0.033 0.000 0.286 114 G HA3 0.430 4.410 3.960 0.033 0.000 0.286 114 G C -1.176 173.376 174.900 -0.581 0.000 1.364 114 G CA -0.962 44.173 45.100 0.058 0.000 0.938 114 G HN 0.627 nan 8.290 nan 0.000 0.490 115 M N 1.681 120.872 119.600 -0.682 0.000 2.228 115 M HA 0.130 4.630 4.480 0.033 0.000 0.351 115 M C 0.630 176.640 176.300 -0.483 0.000 1.233 115 M CA -0.602 54.132 55.300 -0.943 0.000 1.129 115 M CB 0.377 32.770 32.600 -0.344 0.000 1.604 115 M HN 0.607 nan 8.290 nan 0.000 0.457 116 N N 3.659 122.045 118.700 -0.524 0.000 2.294 116 N HA -0.108 4.652 4.740 0.033 0.000 0.263 116 N C 0.487 175.838 175.510 -0.264 0.000 1.281 116 N CA 0.187 52.978 53.050 -0.432 0.000 0.846 116 N CB 0.582 38.595 38.487 -0.790 0.000 1.061 116 N HN 0.679 nan 8.380 nan 0.000 0.478 117 L N 3.367 124.463 121.223 -0.213 0.000 2.083 117 L HA -0.171 4.189 4.340 0.033 0.000 0.209 117 L C 2.326 179.130 176.870 -0.111 0.000 1.083 117 L CA 1.575 56.320 54.840 -0.157 0.000 0.752 117 L CB -0.806 41.143 42.059 -0.183 0.000 0.899 117 L HN 0.753 nan 8.230 nan 0.000 0.433 118 S N -2.825 112.817 115.700 -0.097 0.000 2.607 118 S HA -0.044 4.446 4.470 0.033 0.000 0.224 118 S C 1.402 176.076 174.600 0.123 0.000 0.969 118 S CA 0.322 58.515 58.200 -0.011 0.000 0.927 118 S CB -0.705 62.487 63.200 -0.012 0.000 0.772 118 S HN 0.593 nan 8.310 nan 0.000 0.533 119 H N -0.380 118.599 119.070 -0.152 0.000 2.755 119 H HA 0.364 4.940 4.556 0.033 0.000 0.273 119 H C 1.524 176.827 175.328 -0.042 0.000 1.055 119 H CA 0.044 56.023 56.048 -0.114 0.000 1.191 119 H CB 0.915 30.592 29.762 -0.142 0.000 1.536 119 H HN 0.595 nan 8.280 nan 0.000 0.529 120 G N 0.587 109.425 108.800 0.063 0.000 2.738 120 G HA2 -0.182 3.798 3.960 0.033 0.000 0.195 120 G HA3 -0.182 3.798 3.960 0.033 0.000 0.195 120 G C 0.749 175.673 174.900 0.039 0.000 1.001 120 G CA -0.339 44.794 45.100 0.056 0.000 0.759 120 G HN 0.497 nan 8.290 nan 0.000 0.494 121 G N -0.014 108.793 108.800 0.011 0.000 2.614 121 G HA2 0.418 4.398 3.960 0.033 0.000 0.239 121 G HA3 0.418 4.398 3.960 0.033 0.000 0.239 121 G C -0.134 174.753 174.900 -0.022 0.000 1.240 121 G CA 0.210 45.353 45.100 0.072 0.000 0.842 121 G HN 0.448 nan 8.290 nan 0.000 0.584 122 H N 1.066 119.952 119.070 -0.306 0.000 2.505 122 H HA 0.116 4.692 4.556 0.033 0.000 0.355 122 H C 1.472 176.534 175.328 -0.443 0.000 1.179 122 H CA -0.802 54.936 56.048 -0.518 0.000 1.343 122 H CB 1.614 30.865 29.762 -0.851 0.000 1.501 122 H HN 0.320 nan 8.280 nan 0.000 0.569 123 L N 2.991 123.626 121.223 -0.980 0.000 2.051 123 L HA -0.233 4.127 4.340 0.033 0.000 0.214 123 L C 2.373 178.982 176.870 -0.434 0.000 1.076 123 L CA 2.594 57.042 54.840 -0.654 0.000 0.758 123 L CB -0.697 40.965 42.059 -0.662 0.000 0.890 123 L HN 0.843 nan 8.230 nan 0.000 0.433 124 T N -4.845 109.564 114.554 -0.241 0.000 3.148 124 T HA -0.054 4.316 4.350 0.033 0.000 0.253 124 T C 0.887 175.608 174.700 0.035 0.000 1.134 124 T CA 0.654 62.736 62.100 -0.030 0.000 1.051 124 T CB -0.956 68.095 68.868 0.306 0.000 0.959 124 T HN 0.630 nan 8.240 nan 0.000 0.525 125 H N 0.544 119.505 119.070 -0.182 0.000 2.577 125 H HA 0.504 5.080 4.556 0.033 0.000 0.306 125 H C 1.434 176.161 175.328 -1.003 0.000 1.109 125 H CA -0.448 55.419 56.048 -0.302 0.000 1.063 125 H CB 0.044 29.789 29.762 -0.027 0.000 1.535 125 H HN 0.505 nan 8.280 nan 0.000 0.532 126 G N 0.832 108.859 108.800 -1.288 0.000 2.159 126 G HA2 -0.287 3.693 3.960 0.033 0.000 0.170 126 G HA3 -0.287 3.693 3.960 0.033 0.000 0.170 126 G C 0.250 174.795 174.900 -0.593 0.000 1.007 126 G CA -0.036 44.185 45.100 -1.465 0.000 0.672 126 G HN 0.404 nan 8.290 nan 0.000 0.507 127 S N 1.427 116.855 115.700 -0.452 0.000 2.546 127 S HA 0.366 4.856 4.470 0.033 0.000 0.290 127 S C 0.067 174.535 174.600 -0.220 0.000 1.290 127 S CA 0.114 58.144 58.200 -0.285 0.000 1.069 127 S CB 1.067 64.113 63.200 -0.257 0.000 0.846 127 S HN 0.204 nan 8.310 nan 0.000 0.495 128 P HA -0.014 nan 4.420 nan 0.000 0.234 128 P C 0.957 178.218 177.300 -0.064 0.000 1.167 128 P CA 0.699 63.744 63.100 -0.091 0.000 0.763 128 P CB -0.292 31.372 31.700 -0.060 0.000 0.835 129 V N -4.462 115.410 119.914 -0.069 0.000 3.483 129 V HA 0.287 4.427 4.120 0.033 0.000 0.301 129 V C 0.681 176.756 176.094 -0.032 0.000 1.389 129 V CA -0.445 61.835 62.300 -0.034 0.000 1.101 129 V CB -0.885 30.930 31.823 -0.014 0.000 0.971 129 V HN 0.008 nan 8.190 nan 0.000 0.434 130 N N 0.597 119.248 118.700 -0.081 0.000 2.430 130 N HA 0.245 5.005 4.740 0.033 0.000 0.298 130 N C 1.020 176.488 175.510 -0.069 0.000 1.130 130 N CA -0.116 52.892 53.050 -0.068 0.000 0.894 130 N CB 2.177 40.549 38.487 -0.191 0.000 1.209 130 N HN 0.205 nan 8.380 nan 0.000 0.503 131 F N 2.242 122.202 119.950 0.018 0.000 2.115 131 F HA -0.223 4.324 4.527 0.034 0.000 0.300 131 F C 2.328 178.161 175.800 0.055 0.000 1.092 131 F CA 1.668 59.692 58.000 0.039 0.000 1.245 131 F CB -1.105 37.943 39.000 0.079 0.000 0.995 131 F HN 0.465 nan 8.300 nan 0.000 0.481 132 S N 0.572 115.640 115.700 -1.055 0.000 2.353 132 S HA -0.121 4.369 4.470 0.033 0.000 0.222 132 S C 2.323 176.800 174.600 -0.206 0.000 1.035 132 S CA 1.159 58.993 58.200 -0.610 0.000 1.025 132 S CB -1.792 60.931 63.200 -0.795 0.000 0.902 132 S HN 0.601 nan 8.310 nan 0.000 0.440 133 G N 0.520 109.130 108.800 -0.316 0.000 2.448 133 G HA2 0.032 4.012 3.960 0.033 0.000 0.218 133 G HA3 0.032 4.012 3.960 0.033 0.000 0.218 133 G C 1.371 176.238 174.900 -0.055 0.000 1.135 133 G CA 0.748 45.758 45.100 -0.151 0.000 0.784 133 G HN 0.486 nan 8.290 nan 0.000 0.543 134 V N 0.035 119.908 119.914 -0.068 0.000 2.535 134 V HA -0.076 4.064 4.120 0.033 0.000 0.246 134 V C 2.586 178.645 176.094 -0.059 0.000 1.045 134 V CA 1.971 64.253 62.300 -0.030 0.000 1.058 134 V CB 0.268 32.097 31.823 0.010 0.000 0.689 134 V HN 0.423 nan 8.190 nan 0.000 0.461 135 Q N -0.794 118.914 119.800 -0.154 0.000 2.250 135 Q HA 0.039 4.399 4.340 0.033 0.000 0.200 135 Q C -0.064 175.521 176.000 -0.691 0.000 0.941 135 Q CA 1.077 56.640 55.803 -0.400 0.000 0.872 135 Q CB 0.194 28.572 28.738 -0.600 0.000 0.965 135 Q HN 0.648 nan 8.270 nan 0.000 0.480 136 Y N -0.883 119.415 120.300 -0.003 0.000 2.602 136 Y HA 0.409 4.979 4.550 0.033 0.000 0.342 136 Y C -0.551 175.327 175.900 -0.036 0.000 1.029 136 Y CA -1.907 56.144 58.100 -0.082 0.000 1.080 136 Y CB 0.776 39.150 38.460 -0.143 0.000 1.284 136 Y HN -0.170 nan 8.280 nan 0.000 0.485 137 N N 1.285 120.003 118.700 0.029 0.000 2.602 137 N HA 0.215 4.975 4.740 0.033 0.000 0.238 137 N C -1.755 173.712 175.510 -0.071 0.000 1.084 137 N CA -0.105 52.935 53.050 -0.018 0.000 0.952 137 N CB -0.355 38.096 38.487 -0.060 0.000 1.244 137 N HN 0.414 nan 8.380 nan 0.000 0.512 138 F N 2.441 122.327 119.950 -0.106 0.000 2.427 138 F HA 0.239 4.787 4.527 0.034 0.000 0.352 138 F C 0.759 176.456 175.800 -0.172 0.000 1.100 138 F CA -0.445 57.474 58.000 -0.135 0.000 1.191 138 F CB 0.805 39.725 39.000 -0.134 0.000 1.128 138 F HN 0.126 nan 8.300 nan 0.000 0.533 139 V N 0.827 120.687 119.914 -0.091 0.000 2.994 139 V HA 0.981 5.121 4.120 0.033 0.000 0.318 139 V C -0.523 175.523 176.094 -0.081 0.000 1.085 139 V CA -1.149 61.036 62.300 -0.192 0.000 0.998 139 V CB 1.413 32.913 31.823 -0.538 0.000 1.063 139 V HN 0.878 nan 8.190 nan 0.000 0.447 140 A N 2.044 124.800 122.820 -0.107 0.000 2.386 140 A HA 0.899 5.239 4.320 0.033 0.000 0.311 140 A C -0.980 176.554 177.584 -0.084 0.000 1.068 140 A CA -0.718 51.224 52.037 -0.159 0.000 0.743 140 A CB 1.361 20.229 19.000 -0.221 0.000 1.258 140 A HN 1.486 nan 8.150 nan 0.000 0.429 141 Y N 0.236 120.518 120.300 -0.031 0.000 2.453 141 Y HA 0.841 5.411 4.550 0.033 0.000 0.326 141 Y C 0.483 176.333 175.900 -0.084 0.000 1.186 141 Y CA -0.889 57.191 58.100 -0.034 0.000 1.200 141 Y CB 0.939 39.392 38.460 -0.011 0.000 1.247 141 Y HN 0.774 nan 8.280 nan 0.000 0.482 142 G N 0.292 109.188 108.800 0.159 0.000 2.685 142 G HA2 0.573 4.553 3.960 0.033 0.000 0.298 142 G HA3 0.573 4.553 3.960 0.033 0.000 0.298 142 G C -0.987 174.100 174.900 0.313 0.000 1.277 142 G CA -0.732 44.466 45.100 0.164 0.000 0.986 142 G HN 1.086 nan 8.290 nan 0.000 0.487 143 V N -1.587 118.610 119.914 0.472 0.000 2.863 143 V HA 0.457 4.597 4.120 0.033 0.000 0.307 143 V C 0.290 176.590 176.094 0.343 0.000 1.061 143 V CA -1.107 61.378 62.300 0.308 0.000 1.024 143 V CB 1.687 33.683 31.823 0.287 0.000 1.049 143 V HN 0.682 nan 8.190 nan 0.000 0.471 144 D N 3.381 123.908 120.400 0.211 0.000 2.458 144 D HA 0.123 4.783 4.640 0.033 0.000 0.243 144 D C -1.731 174.623 176.300 0.089 0.000 1.146 144 D CA -1.027 53.047 54.000 0.123 0.000 0.877 144 D CB 1.948 42.774 40.800 0.045 0.000 1.176 144 D HN 0.438 nan 8.370 nan 0.000 0.461 145 P HA -0.079 nan 4.420 nan 0.000 0.222 145 P C 0.569 177.719 177.300 -0.250 0.000 1.147 145 P CA 1.017 63.928 63.100 -0.317 0.000 0.790 145 P CB 0.470 31.830 31.700 -0.566 0.000 0.780 146 E N -1.408 118.631 120.200 -0.268 0.000 2.110 146 E HA -0.048 4.322 4.350 0.033 0.000 0.193 146 E C 1.972 178.266 176.600 -0.510 0.000 0.950 146 E CA 1.508 57.719 56.400 -0.315 0.000 0.840 146 E CB -0.917 28.683 29.700 -0.167 0.000 0.809 146 E HN 0.229 nan 8.360 nan 0.000 0.465 147 T N -2.897 111.453 114.554 -0.340 0.000 3.067 147 T HA -0.018 4.352 4.350 0.033 0.000 0.257 147 T C 0.145 174.736 174.700 -0.181 0.000 1.105 147 T CA 0.766 62.728 62.100 -0.230 0.000 1.104 147 T CB -0.379 68.454 68.868 -0.059 0.000 0.925 147 T HN 0.344 nan 8.240 nan 0.000 0.498 148 H N -0.750 118.376 119.070 0.094 0.000 3.010 148 H HA -0.105 4.472 4.556 0.034 0.000 0.272 148 H C -0.351 175.117 175.328 0.232 0.000 1.151 148 H CA 0.216 56.346 56.048 0.137 0.000 1.159 148 H CB -2.506 27.312 29.762 0.094 0.000 1.295 148 H HN 0.352 nan 8.280 nan 0.000 0.344 149 V N 1.359 121.432 119.914 0.265 0.000 2.607 149 V HA 0.120 4.260 4.120 0.033 0.000 0.289 149 V C 1.378 177.615 176.094 0.238 0.000 1.053 149 V CA -0.467 62.036 62.300 0.339 0.000 0.996 149 V CB 1.308 33.271 31.823 0.233 0.000 0.995 149 V HN 0.216 nan 8.190 nan 0.000 0.476 150 I N 3.650 124.314 120.570 0.156 0.000 2.996 150 I HA -0.098 4.092 4.170 0.033 0.000 0.310 150 I C 0.748 176.702 176.117 -0.272 0.000 1.225 150 I CA 0.660 61.844 61.300 -0.193 0.000 1.442 150 I CB 0.013 37.681 38.000 -0.553 0.000 1.334 150 I HN 0.642 nan 8.210 nan 0.000 0.550 151 D N 6.971 127.277 120.400 -0.155 0.000 2.374 151 D HA 0.028 4.688 4.640 0.033 0.000 0.240 151 D C 0.539 176.689 176.300 -0.251 0.000 1.229 151 D CA 0.058 54.000 54.000 -0.096 0.000 0.895 151 D CB 0.471 41.285 40.800 0.024 0.000 1.046 151 D HN 0.341 nan 8.370 nan 0.000 0.498 152 Y N 1.658 121.886 120.300 -0.121 0.000 2.373 152 Y HA -0.094 4.476 4.550 0.033 0.000 0.293 152 Y C 2.001 177.787 175.900 -0.191 0.000 1.129 152 Y CA 0.545 58.497 58.100 -0.246 0.000 1.226 152 Y CB 0.283 38.590 38.460 -0.256 0.000 1.000 152 Y HN 0.392 nan 8.280 nan 0.000 0.549 153 D N -0.075 120.334 120.400 0.014 0.000 2.178 153 D HA -0.178 4.482 4.640 0.033 0.000 0.202 153 D C 1.546 177.835 176.300 -0.019 0.000 0.974 153 D CA 1.481 55.477 54.000 -0.006 0.000 0.841 153 D CB -0.234 40.572 40.800 0.010 0.000 0.953 153 D HN 0.401 nan 8.370 nan 0.000 0.478 154 D N 0.382 120.770 120.400 -0.019 0.000 2.117 154 D HA -0.118 4.542 4.640 0.033 0.000 0.198 154 D C 2.139 178.437 176.300 -0.004 0.000 0.982 154 D CA 0.571 54.580 54.000 0.014 0.000 0.828 154 D CB 0.142 40.979 40.800 0.062 0.000 0.967 154 D HN -0.092 nan 8.370 nan 0.000 0.464 155 V N 0.579 120.409 119.914 -0.141 0.000 2.282 155 V HA -0.268 3.872 4.120 0.033 0.000 0.249 155 V C 2.636 178.658 176.094 -0.120 0.000 1.057 155 V CA 2.164 64.307 62.300 -0.261 0.000 1.032 155 V CB -0.659 30.729 31.823 -0.724 0.000 0.645 155 V HN 0.228 nan 8.190 nan 0.000 0.447 156 R N -0.094 120.341 120.500 -0.108 0.000 2.073 156 R HA -0.220 4.140 4.340 0.033 0.000 0.234 156 R C 2.460 178.752 176.300 -0.015 0.000 1.134 156 R CA 2.088 58.155 56.100 -0.055 0.000 0.952 156 R CB -0.291 29.979 30.300 -0.050 0.000 0.850 156 R HN 0.693 nan 8.270 nan 0.000 0.433 157 E N 0.161 120.359 120.200 -0.004 0.000 2.051 157 E HA -0.195 4.175 4.350 0.033 0.000 0.192 157 E C 1.608 178.223 176.600 0.025 0.000 0.991 157 E CA 1.106 57.510 56.400 0.006 0.000 0.799 157 E CB 0.190 29.896 29.700 0.011 0.000 0.748 157 E HN 0.148 nan 8.360 nan 0.000 0.449 158 K N 0.248 120.698 120.400 0.083 0.000 2.097 158 K HA -0.123 4.217 4.320 0.033 0.000 0.206 158 K C 2.058 178.773 176.600 0.191 0.000 1.049 158 K CA 1.097 57.504 56.287 0.200 0.000 0.933 158 K CB -0.414 32.237 32.500 0.251 0.000 0.717 158 K HN 0.195 nan 8.250 nan 0.000 0.442 159 A N 1.554 124.439 122.820 0.108 0.000 1.898 159 A HA -0.151 4.189 4.320 0.033 0.000 0.216 159 A C 2.222 179.834 177.584 0.046 0.000 1.181 159 A CA 1.281 53.368 52.037 0.083 0.000 0.620 159 A CB -0.330 18.701 19.000 0.051 0.000 0.819 159 A HN 0.252 nan 8.150 nan 0.000 0.442 160 R N -1.307 119.201 120.500 0.014 0.000 2.115 160 R HA 0.006 4.366 4.340 0.033 0.000 0.226 160 R C 2.064 178.339 176.300 -0.041 0.000 1.100 160 R CA 1.118 57.212 56.100 -0.011 0.000 0.980 160 R CB -0.401 29.889 30.300 -0.017 0.000 0.875 160 R HN 0.479 nan 8.270 nan 0.000 0.445 161 L N 0.178 121.350 121.223 -0.085 0.000 2.023 161 L HA -0.122 4.238 4.340 0.033 0.000 0.205 161 L C 1.818 178.546 176.870 -0.236 0.000 1.073 161 L CA 1.916 56.629 54.840 -0.212 0.000 0.745 161 L CB -0.370 41.464 42.059 -0.374 0.000 0.900 161 L HN 0.195 nan 8.230 nan 0.000 0.435 162 H N 0.075 119.146 119.070 0.001 0.000 2.563 162 H HA 0.223 4.800 4.556 0.034 0.000 0.264 162 H C 0.029 175.349 175.328 -0.014 0.000 0.957 162 H CA 0.134 56.178 56.048 -0.006 0.000 1.173 162 H CB 0.245 30.003 29.762 -0.006 0.000 1.420 162 H HN 0.167 nan 8.280 nan 0.000 0.551 163 R N 0.459 121.007 120.500 0.080 0.000 3.188 163 R HA -0.104 4.256 4.340 0.033 0.000 0.247 163 R C -2.590 173.730 176.300 0.032 0.000 0.918 163 R CA -0.012 56.112 56.100 0.040 0.000 0.629 163 R CB -2.445 27.866 30.300 0.017 0.000 1.087 163 R HN 0.442 nan 8.270 nan 0.000 0.462 164 P HA 0.046 nan 4.420 nan 0.000 0.269 164 P C 0.660 177.954 177.300 -0.010 0.000 1.209 164 P CA -0.175 62.916 63.100 -0.014 0.000 0.776 164 P CB 0.848 32.539 31.700 -0.017 0.000 0.876 165 K N 0.917 121.298 120.400 -0.033 0.000 2.228 165 K HA 0.004 4.344 4.320 0.033 0.000 0.202 165 K C 0.276 176.922 176.600 0.077 0.000 1.051 165 K CA 0.504 56.802 56.287 0.018 0.000 0.960 165 K CB 0.028 32.530 32.500 0.003 0.000 0.743 165 K HN 0.327 nan 8.250 nan 0.000 0.458 166 L N 0.992 122.212 121.223 -0.005 0.000 2.431 166 L HA 0.452 4.812 4.340 0.033 0.000 0.266 166 L C -1.529 175.351 176.870 0.017 0.000 0.978 166 L CA -0.594 54.270 54.840 0.039 0.000 0.822 166 L CB 1.915 43.940 42.059 -0.057 0.000 1.310 166 L HN -0.084 nan 8.230 nan 0.000 0.409 167 I N 5.027 125.668 120.570 0.119 0.000 2.404 167 I HA 0.501 4.691 4.170 0.033 0.000 0.293 167 I C -0.755 175.454 176.117 0.153 0.000 0.992 167 I CA -0.968 60.429 61.300 0.162 0.000 1.149 167 I CB 1.932 40.077 38.000 0.243 0.000 1.315 167 I HN 0.257 nan 8.210 nan 0.000 0.446 168 V N 5.579 125.579 119.914 0.142 0.000 2.398 168 V HA 0.714 4.854 4.120 0.033 0.000 0.286 168 V C 0.232 176.308 176.094 -0.030 0.000 1.026 168 V CA -0.421 61.900 62.300 0.034 0.000 0.868 168 V CB 1.416 33.233 31.823 -0.010 0.000 0.982 168 V HN 0.845 nan 8.190 nan 0.000 0.443 169 A N 4.069 126.749 122.820 -0.233 0.000 2.356 169 A HA 1.062 5.402 4.320 0.033 0.000 0.323 169 A C -0.014 177.475 177.584 -0.159 0.000 1.119 169 A CA 0.029 51.809 52.037 -0.429 0.000 0.790 169 A CB 1.619 19.927 19.000 -1.153 0.000 1.273 169 A HN 2.475 nan 8.150 nan 0.000 0.452 170 A N -0.808 121.996 122.820 -0.027 0.000 2.435 170 A HA 0.575 4.915 4.320 0.033 0.000 0.686 170 A C -0.312 177.387 177.584 0.192 0.000 0.140 170 A CA -0.031 52.081 52.037 0.125 0.000 0.030 170 A CB -1.459 17.614 19.000 0.122 0.000 3.972 170 A HN 2.981 nan 8.150 nan 0.000 0.548 171 A N -0.876 122.083 122.820 0.232 0.000 2.610 171 A HA 0.928 5.268 4.320 0.033 0.000 0.291 171 A C 0.614 178.263 177.584 0.108 0.000 1.086 171 A CA 0.709 52.868 52.037 0.204 0.000 0.677 171 A CB 0.466 19.574 19.000 0.180 0.000 1.278 171 A HN 2.394 nan 8.150 nan 0.000 0.414 172 S N -0.552 115.159 115.700 0.019 0.000 2.502 172 S HA 0.464 4.954 4.470 0.033 0.000 0.215 172 S C 0.792 175.159 174.600 -0.388 0.000 1.009 172 S CA 0.782 58.861 58.200 -0.202 0.000 0.908 172 S CB 0.532 63.776 63.200 0.073 0.000 0.801 172 S HN 2.057 nan 8.310 nan 0.000 0.505 173 A N 0.499 123.237 122.820 -0.136 0.000 3.045 173 A HA 0.526 4.866 4.320 0.033 0.000 0.244 173 A C -0.866 176.743 177.584 0.041 0.000 0.917 173 A CA -0.421 51.555 52.037 -0.101 0.000 1.075 173 A CB -0.006 18.950 19.000 -0.074 0.000 1.202 173 A HN 0.390 nan 8.150 nan 0.000 0.486 174 Y N 1.977 122.236 120.300 -0.068 0.000 2.356 174 Y HA 0.515 5.084 4.550 0.033 0.000 0.334 174 Y C -2.115 173.788 175.900 0.006 0.000 0.958 174 Y CA -2.357 55.745 58.100 0.005 0.000 1.196 174 Y CB 1.988 40.491 38.460 0.071 0.000 1.137 174 Y HN 0.255 nan 8.280 nan 0.000 0.485 175 P HA 0.075 nan 4.420 nan 0.000 0.249 175 P C -0.230 176.857 177.300 -0.356 0.000 1.229 175 P CA 0.590 63.513 63.100 -0.295 0.000 0.788 175 P CB 0.501 32.076 31.700 -0.208 0.000 1.072 176 R N -0.147 119.921 120.500 -0.720 0.000 2.873 176 R HA 0.492 4.852 4.340 0.033 0.000 0.264 176 R C 0.409 176.634 176.300 -0.125 0.000 1.026 176 R CA -1.485 54.357 56.100 -0.430 0.000 1.002 176 R CB 0.697 30.742 30.300 -0.424 0.000 1.174 176 R HN 0.008 nan 8.270 nan 0.000 0.488 177 I N 2.067 122.641 120.570 0.007 0.000 2.648 177 I HA 0.029 4.219 4.170 0.033 0.000 0.284 177 I C 0.549 176.768 176.117 0.171 0.000 1.153 177 I CA 0.368 61.686 61.300 0.030 0.000 1.426 177 I CB 0.341 38.205 38.000 -0.228 0.000 1.381 177 I HN 0.240 nan 8.210 nan 0.000 0.571 178 I N 5.584 126.260 120.570 0.176 0.000 2.396 178 I HA 0.092 4.282 4.170 0.033 0.000 0.292 178 I C 0.265 176.145 176.117 -0.394 0.000 0.999 178 I CA -0.255 61.060 61.300 0.027 0.000 1.310 178 I CB 0.837 38.790 38.000 -0.077 0.000 1.404 178 I HN 0.488 nan 8.210 nan 0.000 0.496 179 D N 6.312 126.668 120.400 -0.073 0.000 2.468 179 D HA 0.140 4.800 4.640 0.033 0.000 0.218 179 D C 0.740 176.975 176.300 -0.108 0.000 1.155 179 D CA -0.025 53.819 54.000 -0.259 0.000 0.924 179 D CB 0.327 40.847 40.800 -0.466 0.000 1.029 179 D HN 0.349 nan 8.370 nan 0.000 0.515 180 F N 1.759 121.712 119.950 0.005 0.000 2.234 180 F HA -0.095 4.452 4.527 0.033 0.000 0.299 180 F C 2.515 178.123 175.800 -0.320 0.000 1.087 180 F CA 0.517 58.492 58.000 -0.042 0.000 1.340 180 F CB -0.048 38.927 39.000 -0.041 0.000 1.031 180 F HN 0.427 nan 8.300 nan 0.000 0.500 181 A N 0.578 123.036 122.820 -0.603 0.000 1.902 181 A HA -0.206 4.134 4.320 0.033 0.000 0.217 181 A C 2.194 179.668 177.584 -0.183 0.000 1.181 181 A CA 1.631 53.310 52.037 -0.597 0.000 0.623 181 A CB -0.542 18.145 19.000 -0.522 0.000 0.818 181 A HN 0.303 nan 8.150 nan 0.000 0.443 182 K N -1.630 118.642 120.400 -0.214 0.000 2.097 182 K HA -0.050 4.290 4.320 0.033 0.000 0.205 182 K C 1.667 178.201 176.600 -0.111 0.000 1.050 182 K CA 1.313 57.461 56.287 -0.231 0.000 0.938 182 K CB -0.312 31.860 32.500 -0.547 0.000 0.718 182 K HN 0.459 nan 8.250 nan 0.000 0.442 183 F N 1.256 121.214 119.950 0.014 0.000 2.095 183 F HA -0.210 4.338 4.527 0.035 0.000 0.298 183 F C 2.623 178.464 175.800 0.069 0.000 1.104 183 F CA 1.368 59.413 58.000 0.076 0.000 1.232 183 F CB -0.185 38.905 39.000 0.151 0.000 0.987 183 F HN -0.066 nan 8.300 nan 0.000 0.475 184 R N 0.864 121.516 120.500 0.254 0.000 2.075 184 R HA -0.162 4.198 4.340 0.033 0.000 0.232 184 R C 2.060 178.434 176.300 0.122 0.000 1.126 184 R CA 1.796 58.011 56.100 0.191 0.000 0.963 184 R CB -0.797 29.636 30.300 0.222 0.000 0.858 184 R HN 0.406 nan 8.270 nan 0.000 0.435 185 E N -0.220 120.023 120.200 0.072 0.000 2.058 185 E HA -0.203 4.167 4.350 0.033 0.000 0.194 185 E C 1.885 178.498 176.600 0.022 0.000 0.997 185 E CA 1.813 58.232 56.400 0.032 0.000 0.801 185 E CB -0.156 29.537 29.700 -0.012 0.000 0.746 185 E HN 0.426 nan 8.360 nan 0.000 0.450 186 I N 0.722 121.297 120.570 0.008 0.000 2.202 186 I HA -0.249 3.941 4.170 0.033 0.000 0.242 186 I C 2.596 178.739 176.117 0.044 0.000 1.091 186 I CA 0.942 62.242 61.300 -0.001 0.000 1.368 186 I CB -0.354 37.609 38.000 -0.062 0.000 1.058 186 I HN 0.171 nan 8.210 nan 0.000 0.410 187 A N 0.658 123.535 122.820 0.096 0.000 1.892 187 A HA -0.283 4.057 4.320 0.033 0.000 0.218 187 A C 1.955 179.588 177.584 0.081 0.000 1.188 187 A CA 2.366 54.475 52.037 0.120 0.000 0.631 187 A CB -0.703 18.415 19.000 0.196 0.000 0.822 187 A HN 0.362 nan 8.150 nan 0.000 0.447 188 D N -0.940 119.508 120.400 0.079 0.000 2.144 188 D HA -0.132 4.528 4.640 0.033 0.000 0.199 188 D C 1.890 178.205 176.300 0.025 0.000 0.984 188 D CA 1.385 55.418 54.000 0.054 0.000 0.834 188 D CB -0.344 40.489 40.800 0.056 0.000 0.955 188 D HN 0.753 nan 8.370 nan 0.000 0.465 189 E N 0.405 120.618 120.200 0.022 0.000 2.110 189 E HA -0.142 4.228 4.350 0.033 0.000 0.193 189 E C 1.760 178.363 176.600 0.004 0.000 0.988 189 E CA 1.186 57.591 56.400 0.008 0.000 0.804 189 E CB 0.282 29.983 29.700 0.002 0.000 0.745 189 E HN 0.224 nan 8.360 nan 0.000 0.458 190 V N -3.166 116.753 119.914 0.009 0.000 3.647 190 V HA 0.416 4.556 4.120 0.033 0.000 0.279 190 V C 1.039 177.128 176.094 -0.008 0.000 1.314 190 V CA 0.385 62.687 62.300 0.004 0.000 1.125 190 V CB -0.015 31.816 31.823 0.014 0.000 0.907 190 V HN 0.285 nan 8.190 nan 0.000 0.434 191 G N 0.333 109.122 108.800 -0.017 0.000 2.272 191 G HA2 0.022 4.002 3.960 0.033 0.000 0.280 191 G HA3 0.022 4.002 3.960 0.033 0.000 0.280 191 G C 0.158 175.000 174.900 -0.098 0.000 1.067 191 G CA 0.389 45.454 45.100 -0.058 0.000 0.902 191 G HN 1.676 nan 8.290 nan 0.000 0.500 192 A N -0.570 122.217 122.820 -0.055 0.000 2.325 192 A HA 0.839 5.179 4.320 0.033 0.000 0.333 192 A C 0.026 177.579 177.584 -0.053 0.000 1.155 192 A CA -0.850 51.165 52.037 -0.038 0.000 0.814 192 A CB 0.932 19.962 19.000 0.051 0.000 1.206 192 A HN 0.562 nan 8.150 nan 0.000 0.482 193 Y N 0.119 120.407 120.300 -0.020 0.000 2.457 193 Y HA 0.334 4.904 4.550 0.034 0.000 0.341 193 Y C 0.322 176.352 175.900 0.215 0.000 1.240 193 Y CA 0.453 58.532 58.100 -0.035 0.000 1.437 193 Y CB 0.601 39.035 38.460 -0.043 0.000 1.328 193 Y HN 0.561 nan 8.280 nan 0.000 0.588 194 L N 4.735 126.333 121.223 0.625 0.000 2.325 194 L HA 0.507 4.867 4.340 0.033 0.000 0.281 194 L C -0.899 176.155 176.870 0.307 0.000 1.004 194 L CA -0.837 54.222 54.840 0.366 0.000 0.823 194 L CB 1.208 43.426 42.059 0.265 0.000 1.236 194 L HN 0.729 nan 8.230 nan 0.000 0.415 195 M N 5.718 125.451 119.600 0.222 0.000 2.268 195 M HA 0.617 5.117 4.480 0.033 0.000 0.344 195 M C -1.679 174.625 176.300 0.005 0.000 1.106 195 M CA -0.619 54.777 55.300 0.160 0.000 1.010 195 M CB 1.542 34.233 32.600 0.152 0.000 1.649 195 M HN 0.446 nan 8.290 nan 0.000 0.443 196 V N 4.326 124.198 119.914 -0.069 0.000 2.384 196 V HA 0.263 4.403 4.120 0.033 0.000 0.287 196 V C -0.666 175.347 176.094 -0.136 0.000 1.020 196 V CA -0.625 61.573 62.300 -0.169 0.000 0.850 196 V CB 1.575 33.159 31.823 -0.399 0.000 0.987 196 V HN 0.767 nan 8.190 nan 0.000 0.436 197 D N 5.759 126.106 120.400 -0.088 0.000 2.479 197 D HA 0.236 4.896 4.640 0.033 0.000 0.218 197 D C 0.795 177.086 176.300 -0.014 0.000 1.131 197 D CA -0.447 53.535 54.000 -0.029 0.000 0.916 197 D CB 1.095 41.953 40.800 0.096 0.000 1.022 197 D HN 0.611 nan 8.370 nan 0.000 0.515 198 M N 1.630 121.177 119.600 -0.090 0.000 2.530 198 M HA 0.363 4.863 4.480 0.033 0.000 0.231 198 M C 1.374 177.633 176.300 -0.068 0.000 1.180 198 M CA -0.390 54.861 55.300 -0.081 0.000 0.985 198 M CB 0.655 33.149 32.600 -0.177 0.000 1.623 198 M HN 0.127 nan 8.290 nan 0.000 0.475 199 A N 1.301 124.086 122.820 -0.059 0.000 1.896 199 A HA -0.247 4.093 4.320 0.033 0.000 0.220 199 A C 2.099 179.607 177.584 -0.127 0.000 1.206 199 A CA 2.191 54.157 52.037 -0.118 0.000 0.647 199 A CB -1.417 17.500 19.000 -0.139 0.000 0.828 199 A HN 0.764 nan 8.150 nan 0.000 0.455 200 H N -0.573 118.456 119.070 -0.068 0.000 2.423 200 H HA -0.035 4.542 4.556 0.036 0.000 0.297 200 H C 1.889 177.071 175.328 -0.244 0.000 1.075 200 H CA 1.766 57.779 56.048 -0.059 0.000 1.342 200 H CB -0.011 29.854 29.762 0.171 0.000 1.395 200 H HN 0.736 nan 8.280 nan 0.000 0.530 201 I N -2.801 117.748 120.570 -0.036 0.000 4.018 201 I HA 0.343 4.533 4.170 0.033 0.000 0.337 201 I C 2.225 178.323 176.117 -0.032 0.000 1.327 201 I CA 0.205 61.449 61.300 -0.095 0.000 1.100 201 I CB 0.211 38.129 38.000 -0.137 0.000 1.025 201 I HN -0.097 nan 8.210 nan 0.000 0.396 202 A N 2.209 125.018 122.820 -0.017 0.000 1.940 202 A HA -0.056 4.284 4.320 0.033 0.000 0.219 202 A C 2.351 180.107 177.584 0.287 0.000 1.176 202 A CA 1.999 54.089 52.037 0.090 0.000 0.631 202 A CB -1.430 17.573 19.000 0.005 0.000 0.814 202 A HN 0.536 nan 8.150 nan 0.000 0.446 203 G N -0.158 108.779 108.800 0.229 0.000 2.418 203 G HA2 -0.155 3.825 3.960 0.033 0.000 0.217 203 G HA3 -0.155 3.825 3.960 0.033 0.000 0.217 203 G C 1.532 176.625 174.900 0.322 0.000 1.158 203 G CA 1.027 46.362 45.100 0.392 0.000 0.771 203 G HN 0.453 nan 8.290 nan 0.000 0.545 204 L N 0.242 121.564 121.223 0.165 0.000 2.046 204 L HA -0.082 4.278 4.340 0.033 0.000 0.208 204 L C 2.973 179.979 176.870 0.226 0.000 1.077 204 L CA 0.488 55.419 54.840 0.151 0.000 0.747 204 L CB -0.753 41.388 42.059 0.135 0.000 0.896 204 L HN 0.076 nan 8.230 nan 0.000 0.432 205 V N 0.517 120.592 119.914 0.268 0.000 2.287 205 V HA -0.313 3.827 4.120 0.033 0.000 0.248 205 V C 2.860 179.122 176.094 0.280 0.000 1.053 205 V CA 1.920 64.416 62.300 0.328 0.000 1.027 205 V CB -0.950 31.088 31.823 0.358 0.000 0.646 205 V HN 0.491 nan 8.190 nan 0.000 0.447 206 A N -0.107 122.865 122.820 0.254 0.000 1.940 206 A HA -0.128 4.212 4.320 0.033 0.000 0.219 206 A C 2.182 179.802 177.584 0.061 0.000 1.176 206 A CA 2.112 54.104 52.037 -0.074 0.000 0.631 206 A CB -0.613 18.251 19.000 -0.227 0.000 0.814 206 A HN 0.649 nan 8.150 nan 0.000 0.446 207 A N -1.837 121.097 122.820 0.190 0.000 2.251 207 A HA 0.432 4.772 4.320 0.033 0.000 0.209 207 A C 1.684 179.334 177.584 0.110 0.000 1.187 207 A CA 1.071 53.208 52.037 0.166 0.000 0.823 207 A CB -0.997 18.094 19.000 0.151 0.000 0.846 207 A HN 1.919 nan 8.150 nan 0.000 0.486 208 G N -0.767 108.105 108.800 0.121 0.000 2.198 208 G HA2 -0.251 3.729 3.960 0.033 0.000 0.260 208 G HA3 -0.251 3.729 3.960 0.033 0.000 0.260 208 G C 0.517 175.482 174.900 0.109 0.000 1.025 208 G CA 0.615 45.782 45.100 0.112 0.000 0.769 208 G HN 0.584 nan 8.290 nan 0.000 0.507 209 L N -0.665 120.636 121.223 0.130 0.000 2.693 209 L HA 0.382 4.742 4.340 0.033 0.000 0.235 209 L C 0.913 177.882 176.870 0.165 0.000 1.127 209 L CA -0.252 54.654 54.840 0.111 0.000 0.914 209 L CB 0.277 42.381 42.059 0.074 0.000 1.193 209 L HN 0.390 nan 8.230 nan 0.000 0.502 210 H N 0.729 119.873 119.070 0.123 0.000 2.806 210 H HA 0.380 4.957 4.556 0.034 0.000 0.367 210 H C -2.702 172.744 175.328 0.197 0.000 1.136 210 H CA -1.898 54.241 56.048 0.153 0.000 1.178 210 H CB 2.791 32.665 29.762 0.187 0.000 1.718 210 H HN -0.248 nan 8.280 nan 0.000 0.540 211 P HA -0.053 nan 4.420 nan 0.000 0.265 211 P C -0.173 177.488 177.300 0.602 0.000 1.187 211 P CA 0.111 63.398 63.100 0.311 0.000 0.766 211 P CB 0.490 32.288 31.700 0.164 0.000 0.820 212 N N 4.084 123.044 118.700 0.433 0.000 2.430 212 N HA 0.087 4.847 4.740 0.033 0.000 0.265 212 N C -1.450 174.237 175.510 0.294 0.000 1.100 212 N CA -2.160 51.089 53.050 0.332 0.000 0.961 212 N CB 0.448 39.074 38.487 0.232 0.000 1.075 212 N HN 0.227 nan 8.380 nan 0.000 0.478 213 P HA -0.070 nan 4.420 nan 0.000 0.225 213 P C 1.377 178.597 177.300 -0.135 0.000 1.156 213 P CA 0.400 63.235 63.100 -0.443 0.000 0.787 213 P CB 0.520 31.557 31.700 -1.105 0.000 0.802 214 V N 1.962 121.821 119.914 -0.092 0.000 2.282 214 V HA -0.177 3.963 4.120 0.033 0.000 0.249 214 V C -0.238 175.793 176.094 -0.105 0.000 1.057 214 V CA 2.701 64.949 62.300 -0.087 0.000 1.032 214 V CB -2.517 29.284 31.823 -0.037 0.000 0.645 214 V HN 0.204 nan 8.190 nan 0.000 0.447 215 P HA -0.108 nan 4.420 nan 0.000 0.222 215 P C 0.865 177.907 177.300 -0.429 0.000 1.147 215 P CA 1.468 64.370 63.100 -0.330 0.000 0.790 215 P CB -0.069 31.328 31.700 -0.504 0.000 0.780 216 Y N -1.374 118.892 120.300 -0.056 0.000 2.498 216 Y HA 0.433 5.003 4.550 0.033 0.000 0.259 216 Y C 1.333 177.144 175.900 -0.150 0.000 1.086 216 Y CA -0.325 57.743 58.100 -0.054 0.000 1.287 216 Y CB -0.305 38.194 38.460 0.065 0.000 1.146 216 Y HN -0.210 nan 8.280 nan 0.000 0.523 217 A N -0.441 122.345 122.820 -0.056 0.000 2.306 217 A HA 0.370 4.710 4.320 0.033 0.000 0.314 217 A C -0.061 177.367 177.584 -0.259 0.000 1.164 217 A CA -0.416 51.537 52.037 -0.140 0.000 0.822 217 A CB 0.279 19.208 19.000 -0.119 0.000 1.130 217 A HN 0.473 nan 8.150 nan 0.000 0.496 218 H N 1.013 119.986 119.070 -0.160 0.000 2.357 218 H HA 0.089 4.665 4.556 0.033 0.000 0.301 218 H C -0.641 174.149 175.328 -0.897 0.000 1.082 218 H CA 2.066 57.810 56.048 -0.508 0.000 1.342 218 H CB -0.049 29.273 29.762 -0.733 0.000 1.389 218 H HN 0.584 nan 8.280 nan 0.000 0.511 219 F N -0.423 119.533 119.950 0.010 0.000 2.556 219 F HA 0.479 5.025 4.527 0.033 0.000 0.314 219 F C -0.842 174.899 175.800 -0.097 0.000 1.106 219 F CA -1.220 56.743 58.000 -0.062 0.000 0.911 219 F CB 1.884 40.810 39.000 -0.123 0.000 1.190 219 F HN -0.330 nan 8.300 nan 0.000 0.448 220 V N 1.800 121.739 119.914 0.040 0.000 2.444 220 V HA 0.588 4.728 4.120 0.033 0.000 0.294 220 V C -0.221 175.817 176.094 -0.092 0.000 1.022 220 V CA -0.693 61.552 62.300 -0.092 0.000 0.850 220 V CB 1.901 33.602 31.823 -0.204 0.000 0.992 220 V HN 0.893 nan 8.190 nan 0.000 0.426 221 T N 0.840 115.332 114.554 -0.103 0.000 2.945 221 T HA 0.829 5.199 4.350 0.033 0.000 0.286 221 T C -0.336 174.281 174.700 -0.139 0.000 1.025 221 T CA -0.671 61.365 62.100 -0.106 0.000 1.039 221 T CB 2.103 70.917 68.868 -0.089 0.000 1.068 221 T HN 0.717 nan 8.240 nan 0.000 0.497 222 T N 0.691 115.165 114.554 -0.132 0.000 2.830 222 T HA 0.576 4.946 4.350 0.033 0.000 0.322 222 T C -0.525 174.105 174.700 -0.116 0.000 1.501 222 T CA -0.414 61.598 62.100 -0.147 0.000 1.036 222 T CB 1.402 70.140 68.868 -0.216 0.000 1.379 222 T HN 1.183 nan 8.240 nan 0.000 0.493 223 T N 0.181 114.632 114.554 -0.171 0.000 2.874 223 T HA 0.426 4.796 4.350 0.033 0.000 0.281 223 T C 1.453 176.067 174.700 -0.143 0.000 0.994 223 T CA 0.184 62.153 62.100 -0.219 0.000 1.015 223 T CB 0.947 69.425 68.868 -0.650 0.000 1.028 223 T HN 0.757 nan 8.240 nan 0.000 0.523 224 T N -2.122 112.424 114.554 -0.013 0.000 3.060 224 T HA 0.026 4.396 4.350 0.033 0.000 0.249 224 T C 1.282 176.019 174.700 0.061 0.000 1.079 224 T CA 0.217 62.374 62.100 0.095 0.000 1.013 224 T CB -0.454 68.508 68.868 0.157 0.000 0.975 224 T HN 0.923 nan 8.240 nan 0.000 0.518 225 H N 0.424 119.491 119.070 -0.004 0.000 2.586 225 H HA 0.561 5.138 4.556 0.035 0.000 0.273 225 H C 0.143 175.440 175.328 -0.052 0.000 0.997 225 H CA -0.470 55.561 56.048 -0.028 0.000 1.177 225 H CB 0.339 30.074 29.762 -0.045 0.000 1.471 225 H HN 0.304 nan 8.280 nan 0.000 0.538 226 K N -0.516 119.753 120.400 -0.218 0.000 0.000 226 K HA 0.204 4.544 4.320 0.033 0.000 0.000 226 K C -0.500 nan 176.600 nan 0.000 0.000 226 K CA 0.279 56.445 56.287 -0.201 0.000 0.000 226 K CB 1.321 33.572 32.500 -0.415 0.000 0.000 226 K HN 0.143 nan 8.250 nan 0.000 0.000 227 T N -3.309 111.181 114.554 -0.107 0.000 0.000 227 T HA -0.030 4.340 4.350 0.033 0.000 0.000 227 T C 0.648 175.503 174.700 0.258 0.000 0.000 227 T CA -0.260 61.852 62.100 0.019 0.000 0.000 227 T CB -0.265 68.519 68.868 -0.138 0.000 0.000 227 T HN 0.250 nan 8.240 nan 0.000 0.000 228 L N 1.828 123.172 121.223 0.202 0.000 2.465 228 L HA 0.474 4.834 4.340 0.033 0.000 0.224 228 L C 1.446 178.464 176.870 0.246 0.000 1.145 228 L CA 1.666 56.669 54.840 0.272 0.000 0.834 228 L CB -1.059 41.120 42.059 0.199 0.000 0.944 228 L HN 0.541 nan 8.230 nan 0.000 0.451 229 R N -1.084 119.541 120.500 0.208 0.000 3.525 229 R HA -0.160 4.200 4.340 0.033 0.000 0.276 229 R C 0.523 176.875 176.300 0.088 0.000 1.116 229 R CA 0.424 56.620 56.100 0.161 0.000 0.745 229 R CB -1.719 28.723 30.300 0.237 0.000 1.185 229 R HN 0.553 nan 8.270 nan 0.000 0.454 230 G N 0.136 108.981 108.800 0.075 0.000 2.642 230 G HA2 0.663 4.643 3.960 0.033 0.000 0.291 230 G HA3 0.663 4.643 3.960 0.033 0.000 0.291 230 G C -2.535 172.385 174.900 0.035 0.000 1.345 230 G CA -0.963 44.150 45.100 0.022 0.000 1.043 230 G HN 0.133 nan 8.290 nan 0.000 0.528 231 P HA 0.186 nan 4.420 nan 0.000 0.274 231 P C -0.545 176.774 177.300 0.032 0.000 1.246 231 P CA -0.544 62.546 63.100 -0.017 0.000 0.795 231 P CB 0.977 32.634 31.700 -0.072 0.000 1.006 232 R N 0.353 120.818 120.500 -0.058 0.000 2.351 232 R HA 0.491 4.851 4.340 0.033 0.000 0.318 232 R C 0.353 176.627 176.300 -0.042 0.000 1.055 232 R CA 0.666 56.645 56.100 -0.203 0.000 0.968 232 R CB -0.662 29.410 30.300 -0.381 0.000 0.974 232 R HN 0.847 nan 8.270 nan 0.000 0.439 233 G N 1.361 110.265 108.800 0.173 0.000 2.320 233 G HA2 0.401 4.381 3.960 0.033 0.000 0.296 233 G HA3 0.401 4.381 3.960 0.033 0.000 0.296 233 G C -1.316 173.682 174.900 0.164 0.000 1.306 233 G CA -0.412 44.762 45.100 0.124 0.000 0.836 233 G HN 0.768 nan 8.290 nan 0.000 0.517 234 G N -1.331 107.519 108.800 0.085 0.000 2.685 234 G HA2 0.815 4.795 3.960 0.033 0.000 0.298 234 G HA3 0.815 4.795 3.960 0.033 0.000 0.298 234 G C -0.810 174.114 174.900 0.041 0.000 1.277 234 G CA -0.440 44.688 45.100 0.047 0.000 0.986 234 G HN 1.125 nan 8.290 nan 0.000 0.487 235 M N -0.039 119.569 119.600 0.013 0.000 2.465 235 M HA 0.637 5.137 4.480 0.033 0.000 0.284 235 M C -2.062 174.216 176.300 -0.037 0.000 1.212 235 M CA -0.683 54.625 55.300 0.013 0.000 0.910 235 M CB 2.288 34.919 32.600 0.053 0.000 1.725 235 M HN 0.396 nan 8.290 nan 0.000 0.477 236 I N 4.422 124.978 120.570 -0.024 0.000 2.465 236 I HA 0.502 4.692 4.170 0.033 0.000 0.291 236 I C -1.264 174.843 176.117 -0.016 0.000 1.014 236 I CA -0.689 60.601 61.300 -0.016 0.000 1.093 236 I CB 1.995 40.012 38.000 0.028 0.000 1.267 236 I HN 0.595 nan 8.210 nan 0.000 0.431 237 L N 6.041 127.249 121.223 -0.026 0.000 2.342 237 L HA 0.828 5.188 4.340 0.033 0.000 0.271 237 L C -0.570 176.344 176.870 0.073 0.000 1.008 237 L CA -0.634 54.196 54.840 -0.016 0.000 0.818 237 L CB 1.945 43.935 42.059 -0.115 0.000 1.296 237 L HN 0.818 nan 8.230 nan 0.000 0.427 238 C N -0.401 118.973 119.300 0.123 0.000 3.306 238 C HA 0.458 4.938 4.460 0.033 0.000 0.335 238 C C -0.933 174.146 174.990 0.148 0.000 1.382 238 C CA -1.048 58.059 59.018 0.148 0.000 1.254 238 C CB 1.798 29.715 27.740 0.296 0.000 1.555 238 C HN 0.855 nan 8.230 nan 0.000 0.463 239 Q N 0.903 120.792 119.800 0.148 0.000 2.368 239 Q HA 0.249 4.609 4.340 0.033 0.000 0.237 239 Q C 0.641 176.663 176.000 0.036 0.000 0.987 239 Q CA -0.037 55.812 55.803 0.076 0.000 0.896 239 Q CB 0.933 29.685 28.738 0.024 0.000 1.241 239 Q HN 0.858 nan 8.270 nan 0.000 0.485 240 E N 1.488 121.671 120.200 -0.028 0.000 2.171 240 E HA -0.263 4.107 4.350 0.033 0.000 0.197 240 E C 1.920 178.421 176.600 -0.164 0.000 0.997 240 E CA 2.141 58.493 56.400 -0.080 0.000 0.810 240 E CB -0.053 29.608 29.700 -0.064 0.000 0.738 240 E HN 0.756 nan 8.360 nan 0.000 0.467 241 Q N -1.250 118.391 119.800 -0.266 0.000 2.291 241 Q HA -0.147 4.213 4.340 0.033 0.000 0.206 241 Q C 1.024 176.724 176.000 -0.500 0.000 0.976 241 Q CA 1.504 57.043 55.803 -0.440 0.000 0.875 241 Q CB -0.335 28.032 28.738 -0.618 0.000 0.927 241 Q HN 0.334 nan 8.270 nan 0.000 0.450 242 F N -0.175 119.768 119.950 -0.012 0.000 2.678 242 F HA 0.505 5.052 4.527 0.033 0.000 0.305 242 F C 2.050 177.845 175.800 -0.007 0.000 1.090 242 F CA -0.186 57.845 58.000 0.053 0.000 1.272 242 F CB -0.002 39.107 39.000 0.182 0.000 1.060 242 F HN 0.144 nan 8.300 nan 0.000 0.576 243 A N 0.853 123.642 122.820 -0.052 0.000 1.892 243 A HA -0.272 4.068 4.320 0.033 0.000 0.218 243 A C 2.345 179.745 177.584 -0.306 0.000 1.188 243 A CA 2.161 53.939 52.037 -0.433 0.000 0.631 243 A CB -0.627 17.854 19.000 -0.864 0.000 0.822 243 A HN 0.344 nan 8.150 nan 0.000 0.447 244 K N -0.665 119.626 120.400 -0.182 0.000 2.057 244 K HA -0.208 4.132 4.320 0.033 0.000 0.207 244 K C 2.280 178.866 176.600 -0.023 0.000 1.049 244 K CA 1.752 57.975 56.287 -0.107 0.000 0.931 244 K CB -0.214 32.244 32.500 -0.069 0.000 0.714 244 K HN 0.641 nan 8.250 nan 0.000 0.440 245 Q N 0.150 119.973 119.800 0.039 0.000 2.079 245 Q HA -0.123 4.237 4.340 0.033 0.000 0.200 245 Q C 2.111 178.165 176.000 0.090 0.000 0.974 245 Q CA 1.248 57.099 55.803 0.081 0.000 0.840 245 Q CB 0.002 28.821 28.738 0.136 0.000 0.898 245 Q HN 0.313 nan 8.270 nan 0.000 0.430 246 I N 1.335 121.974 120.570 0.115 0.000 2.179 246 I HA -0.249 3.941 4.170 0.033 0.000 0.242 246 I C 1.558 177.742 176.117 0.112 0.000 1.088 246 I CA 1.431 62.801 61.300 0.118 0.000 1.357 246 I CB -0.978 37.141 38.000 0.199 0.000 1.051 246 I HN 0.220 nan 8.210 nan 0.000 0.409 247 D N 0.963 121.391 120.400 0.047 0.000 2.123 247 D HA -0.171 4.489 4.640 0.033 0.000 0.196 247 D C 2.214 178.633 176.300 0.198 0.000 0.992 247 D CA 1.162 55.146 54.000 -0.025 0.000 0.833 247 D CB -0.132 40.386 40.800 -0.470 0.000 0.954 247 D HN 0.319 nan 8.370 nan 0.000 0.455 248 K N 0.340 120.822 120.400 0.137 0.000 2.148 248 K HA 0.018 4.358 4.320 0.033 0.000 0.204 248 K C 2.054 178.758 176.600 0.173 0.000 1.050 248 K CA 0.813 57.194 56.287 0.157 0.000 0.942 248 K CB 0.022 32.581 32.500 0.098 0.000 0.724 248 K HN 0.024 nan 8.250 nan 0.000 0.446 249 A N 1.643 124.581 122.820 0.195 0.000 1.902 249 A HA -0.154 4.186 4.320 0.033 0.000 0.217 249 A C 2.034 179.686 177.584 0.114 0.000 1.181 249 A CA 1.154 53.350 52.037 0.265 0.000 0.623 249 A CB -0.331 18.815 19.000 0.244 0.000 0.818 249 A HN 0.083 nan 8.150 nan 0.000 0.443 250 I N -2.645 118.011 120.570 0.144 0.000 2.202 250 I HA 0.034 4.224 4.170 0.033 0.000 0.242 250 I C 0.563 176.782 176.117 0.170 0.000 1.091 250 I CA 1.281 62.654 61.300 0.121 0.000 1.368 250 I CB -0.599 37.511 38.000 0.184 0.000 1.058 250 I HN 0.350 nan 8.210 nan 0.000 0.410 251 F N 2.465 122.479 119.950 0.106 0.000 2.588 251 F HA 0.410 4.959 4.527 0.036 0.000 0.318 251 F C -2.278 173.596 175.800 0.125 0.000 1.155 251 F CA -1.764 56.267 58.000 0.051 0.000 0.967 251 F CB 1.955 40.916 39.000 -0.065 0.000 1.236 251 F HN -0.240 nan 8.300 nan 0.000 0.455 252 P HA 0.186 nan 4.420 nan 0.000 0.256 252 P C 0.960 178.040 177.300 -0.367 0.000 1.384 252 P CA 0.504 62.985 63.100 -1.031 0.000 0.879 252 P CB 0.389 31.544 31.700 -0.909 0.000 1.403 253 G N 2.306 111.003 108.800 -0.171 0.000 2.524 253 G HA2 -0.194 3.786 3.960 0.033 0.000 0.215 253 G HA3 -0.194 3.786 3.960 0.033 0.000 0.215 253 G C 1.274 175.905 174.900 -0.448 0.000 1.239 253 G CA 1.171 46.152 45.100 -0.199 0.000 0.798 253 G HN 0.435 nan 8.290 nan 0.000 0.557 254 I N -3.426 116.934 120.570 -0.350 0.000 4.456 254 I HA 0.426 4.616 4.170 0.033 0.000 0.329 254 I C 0.580 176.614 176.117 -0.138 0.000 1.313 254 I CA -0.223 60.876 61.300 -0.335 0.000 1.205 254 I CB 0.519 38.279 38.000 -0.399 0.000 1.179 254 I HN 0.068 nan 8.210 nan 0.000 0.419 255 Q N 1.038 120.814 119.800 -0.040 0.000 2.495 255 Q HA 0.666 5.026 4.340 0.033 0.000 0.283 255 Q C -0.039 176.095 176.000 0.223 0.000 1.097 255 Q CA -0.477 55.367 55.803 0.068 0.000 0.836 255 Q CB 2.282 30.987 28.738 -0.055 0.000 1.426 255 Q HN 0.249 nan 8.270 nan 0.000 0.459 256 G N -0.346 108.608 108.800 0.257 0.000 3.306 256 G HA2 0.446 4.426 3.960 0.033 0.000 0.202 256 G HA3 0.446 4.426 3.960 0.033 0.000 0.202 256 G C -0.214 174.757 174.900 0.118 0.000 1.673 256 G CA -0.140 45.151 45.100 0.319 0.000 0.776 256 G HN 0.579 nan 8.290 nan 0.000 0.740 257 G N 1.930 110.830 108.800 0.167 0.000 2.340 257 G HA2 0.479 4.459 3.960 0.033 0.000 0.245 257 G HA3 0.479 4.459 3.960 0.033 0.000 0.245 257 G C -2.100 172.790 174.900 -0.018 0.000 1.294 257 G CA -0.290 44.816 45.100 0.012 0.000 0.896 257 G HN 0.373 nan 8.290 nan 0.000 0.522 258 P HA 0.209 nan 4.420 nan 0.000 0.276 258 P C -0.152 177.139 177.300 -0.014 0.000 1.252 258 P CA -0.543 62.533 63.100 -0.040 0.000 0.802 258 P CB 1.241 32.851 31.700 -0.150 0.000 1.035 259 L N 2.281 123.514 121.223 0.016 0.000 2.356 259 L HA 0.161 4.521 4.340 0.033 0.000 0.282 259 L C 1.760 178.545 176.870 -0.142 0.000 1.132 259 L CA -0.520 54.264 54.840 -0.093 0.000 0.923 259 L CB -0.055 41.855 42.059 -0.249 0.000 1.278 259 L HN 0.223 nan 8.230 nan 0.000 0.436 260 M N 1.600 121.207 119.600 0.011 0.000 2.213 260 M HA -0.144 4.356 4.480 0.033 0.000 0.263 260 M C 2.390 178.704 176.300 0.025 0.000 1.062 260 M CA 1.509 56.816 55.300 0.011 0.000 1.105 260 M CB -1.074 31.543 32.600 0.029 0.000 1.385 260 M HN 0.648 nan 8.290 nan 0.000 0.417 261 H N -0.796 118.241 119.070 -0.054 0.000 2.387 261 H HA 0.020 4.584 4.556 0.015 0.000 0.299 261 H C 2.071 177.367 175.328 -0.054 0.000 1.090 261 H CA 1.503 57.521 56.048 -0.050 0.000 1.332 261 H CB -1.415 28.317 29.762 -0.050 0.000 1.386 261 H HN 0.254 nan 8.280 nan 0.000 0.516 262 V N 1.542 121.149 119.914 -0.512 0.000 2.453 262 V HA -0.152 3.988 4.120 0.033 0.000 0.247 262 V C 2.973 178.947 176.094 -0.201 0.000 1.048 262 V CA 1.319 63.420 62.300 -0.331 0.000 1.049 262 V CB -0.547 31.061 31.823 -0.358 0.000 0.672 262 V HN 0.234 nan 8.190 nan 0.000 0.457 263 I N 0.714 121.184 120.570 -0.168 0.000 2.226 263 I HA -0.246 3.944 4.170 0.033 0.000 0.245 263 I C 2.706 178.748 176.117 -0.125 0.000 1.100 263 I CA 1.422 62.650 61.300 -0.120 0.000 1.374 263 I CB -0.575 37.383 38.000 -0.070 0.000 1.057 263 I HN 0.291 nan 8.210 nan 0.000 0.413 264 A N 0.892 123.659 122.820 -0.089 0.000 1.892 264 A HA -0.253 4.087 4.320 0.033 0.000 0.218 264 A C 2.557 180.068 177.584 -0.121 0.000 1.188 264 A CA 2.167 54.159 52.037 -0.074 0.000 0.631 264 A CB -0.962 18.023 19.000 -0.025 0.000 0.822 264 A HN 0.445 nan 8.150 nan 0.000 0.447 265 A N -0.378 122.365 122.820 -0.129 0.000 1.933 265 A HA -0.176 4.164 4.320 0.033 0.000 0.218 265 A C 2.099 179.527 177.584 -0.260 0.000 1.175 265 A CA 1.839 53.786 52.037 -0.149 0.000 0.628 265 A CB -0.445 18.486 19.000 -0.114 0.000 0.814 265 A HN 0.582 nan 8.150 nan 0.000 0.444 266 K N -0.264 119.927 120.400 -0.349 0.000 2.032 266 K HA -0.106 4.234 4.320 0.033 0.000 0.209 266 K C 2.350 178.314 176.600 -1.060 0.000 1.048 266 K CA 1.188 57.048 56.287 -0.712 0.000 0.927 266 K CB -0.390 31.754 32.500 -0.593 0.000 0.712 266 K HN 0.441 nan 8.250 nan 0.000 0.441 267 A N 1.259 123.750 122.820 -0.548 0.000 1.883 267 A HA -0.155 4.185 4.320 0.033 0.000 0.217 267 A C 2.433 179.886 177.584 -0.219 0.000 1.186 267 A CA 1.710 53.570 52.037 -0.294 0.000 0.624 267 A CB -0.817 18.119 19.000 -0.106 0.000 0.822 267 A HN 0.084 nan 8.150 nan 0.000 0.444 268 V N -0.166 119.627 119.914 -0.201 0.000 2.287 268 V HA -0.269 3.871 4.120 0.033 0.000 0.248 268 V C 3.047 179.059 176.094 -0.137 0.000 1.053 268 V CA 2.067 64.291 62.300 -0.127 0.000 1.027 268 V CB -1.360 30.404 31.823 -0.098 0.000 0.646 268 V HN 0.631 nan 8.190 nan 0.000 0.447 269 A N -0.450 122.235 122.820 -0.224 0.000 1.902 269 A HA -0.151 4.189 4.320 0.033 0.000 0.217 269 A C 2.137 179.682 177.584 -0.065 0.000 1.181 269 A CA 1.723 53.661 52.037 -0.166 0.000 0.623 269 A CB -0.731 18.158 19.000 -0.185 0.000 0.818 269 A HN 0.541 nan 8.150 nan 0.000 0.443 270 F N 0.097 119.974 119.950 -0.121 0.000 2.134 270 F HA -0.118 4.436 4.527 0.046 0.000 0.299 270 F C 2.741 178.442 175.800 -0.164 0.000 1.097 270 F CA 0.285 58.193 58.000 -0.154 0.000 1.264 270 F CB -0.635 38.310 39.000 -0.090 0.000 1.001 270 F HN 0.363 nan 8.300 nan 0.000 0.479 271 G N 0.296 109.129 108.800 0.055 0.000 2.446 271 G HA2 -0.258 3.722 3.960 0.033 0.000 0.217 271 G HA3 -0.258 3.722 3.960 0.033 0.000 0.217 271 G C 1.383 176.263 174.900 -0.033 0.000 1.168 271 G CA 1.005 46.107 45.100 0.002 0.000 0.771 271 G HN 0.348 nan 8.290 nan 0.000 0.551 272 E N 0.467 120.633 120.200 -0.057 0.000 2.077 272 E HA -0.051 4.319 4.350 0.033 0.000 0.193 272 E C 2.895 179.409 176.600 -0.144 0.000 0.989 272 E CA 0.793 57.158 56.400 -0.057 0.000 0.800 272 E CB -0.197 29.477 29.700 -0.044 0.000 0.746 272 E HN 0.424 nan 8.360 nan 0.000 0.452 273 A N 0.828 123.413 122.820 -0.392 0.000 2.015 273 A HA -0.097 4.243 4.320 0.033 0.000 0.219 273 A C 2.074 179.478 177.584 -0.300 0.000 1.163 273 A CA 0.783 52.324 52.037 -0.826 0.000 0.646 273 A CB -0.381 18.058 19.000 -0.935 0.000 0.806 273 A HN 0.138 nan 8.150 nan 0.000 0.448 274 L N -0.540 120.589 121.223 -0.156 0.000 2.376 274 L HA -0.071 4.289 4.340 0.033 0.000 0.219 274 L C 0.988 177.856 176.870 -0.003 0.000 1.133 274 L CA 0.233 55.027 54.840 -0.077 0.000 0.816 274 L CB -0.252 41.770 42.059 -0.061 0.000 0.933 274 L HN 0.485 nan 8.230 nan 0.000 0.449 275 Q N -0.128 119.692 119.800 0.032 0.000 2.354 275 Q HA -0.026 4.334 4.340 0.033 0.000 0.244 275 Q C 0.452 176.523 176.000 0.118 0.000 0.969 275 Q CA -0.553 55.292 55.803 0.070 0.000 0.885 275 Q CB 0.888 29.673 28.738 0.077 0.000 1.241 275 Q HN 0.039 nan 8.270 nan 0.000 0.461 276 D N 1.530 121.984 120.400 0.090 0.000 2.149 276 D HA -0.188 4.472 4.640 0.033 0.000 0.198 276 D C 1.267 177.639 176.300 0.119 0.000 0.990 276 D CA 1.611 55.666 54.000 0.092 0.000 0.839 276 D CB -0.124 40.714 40.800 0.063 0.000 0.948 276 D HN 0.655 nan 8.370 nan 0.000 0.460 277 D N -0.200 120.275 120.400 0.125 0.000 2.269 277 D HA -0.171 4.489 4.640 0.033 0.000 0.208 277 D C 1.933 178.346 176.300 0.189 0.000 0.963 277 D CA 0.229 54.307 54.000 0.130 0.000 0.864 277 D CB -0.958 39.903 40.800 0.103 0.000 0.936 277 D HN 0.250 nan 8.370 nan 0.000 0.505 278 F N 1.229 121.239 119.950 0.100 0.000 2.186 278 F HA -0.025 4.522 4.527 0.032 0.000 0.299 278 F C 1.976 177.885 175.800 0.182 0.000 1.090 278 F CA 1.156 59.254 58.000 0.164 0.000 1.307 278 F CB 0.070 39.138 39.000 0.113 0.000 1.019 278 F HN -0.231 nan 8.300 nan 0.000 0.489 279 K N 0.560 121.092 120.400 0.220 0.000 2.057 279 K HA -0.107 4.233 4.320 0.033 0.000 0.207 279 K C 2.271 178.870 176.600 -0.001 0.000 1.049 279 K CA 1.397 57.742 56.287 0.097 0.000 0.931 279 K CB -0.884 31.682 32.500 0.110 0.000 0.714 279 K HN 0.322 nan 8.250 nan 0.000 0.440 280 A N 0.079 122.918 122.820 0.032 0.000 1.902 280 A HA -0.201 4.139 4.320 0.033 0.000 0.217 280 A C 2.150 179.722 177.584 -0.019 0.000 1.181 280 A CA 1.566 53.612 52.037 0.016 0.000 0.623 280 A CB -0.909 18.120 19.000 0.049 0.000 0.818 280 A HN 0.448 nan 8.150 nan 0.000 0.443 281 Y N 0.906 121.123 120.300 -0.138 0.000 2.097 281 Y HA -0.175 4.398 4.550 0.038 0.000 0.282 281 Y C 2.556 178.309 175.900 -0.245 0.000 1.152 281 Y CA 1.536 59.520 58.100 -0.194 0.000 1.136 281 Y CB -0.782 37.514 38.460 -0.274 0.000 0.975 281 Y HN 0.282 nan 8.280 nan 0.000 0.498 282 A N 0.423 122.821 122.820 -0.703 0.000 1.933 282 A HA -0.209 4.131 4.320 0.033 0.000 0.218 282 A C 2.350 179.718 177.584 -0.359 0.000 1.175 282 A CA 1.890 53.525 52.037 -0.671 0.000 0.628 282 A CB -0.807 17.935 19.000 -0.430 0.000 0.814 282 A HN 0.578 nan 8.150 nan 0.000 0.444 283 K N -0.445 119.824 120.400 -0.217 0.000 2.097 283 K HA -0.101 4.239 4.320 0.033 0.000 0.205 283 K C 2.244 178.772 176.600 -0.119 0.000 1.050 283 K CA 1.110 57.327 56.287 -0.116 0.000 0.938 283 K CB -0.156 32.311 32.500 -0.056 0.000 0.718 283 K HN 0.430 nan 8.250 nan 0.000 0.442 284 R N 0.184 120.597 120.500 -0.146 0.000 2.096 284 R HA -0.094 4.266 4.340 0.033 0.000 0.235 284 R C 2.249 178.468 176.300 -0.135 0.000 1.127 284 R CA 1.278 57.317 56.100 -0.102 0.000 0.968 284 R CB -0.336 29.935 30.300 -0.048 0.000 0.861 284 R HN 0.059 nan 8.270 nan 0.000 0.440 285 V N 0.556 120.298 119.914 -0.287 0.000 2.255 285 V HA -0.248 3.892 4.120 0.033 0.000 0.247 285 V C 2.344 178.385 176.094 -0.089 0.000 1.051 285 V CA 1.824 63.986 62.300 -0.231 0.000 1.018 285 V CB -0.364 31.224 31.823 -0.392 0.000 0.641 285 V HN 0.129 nan 8.190 nan 0.000 0.445 286 V N -0.062 119.803 119.914 -0.082 0.000 2.379 286 V HA -0.209 3.931 4.120 0.033 0.000 0.245 286 V C 2.268 178.354 176.094 -0.014 0.000 1.044 286 V CA 2.024 64.313 62.300 -0.019 0.000 1.036 286 V CB -0.723 31.097 31.823 -0.006 0.000 0.664 286 V HN 0.530 nan 8.190 nan 0.000 0.453 287 D N 0.456 120.841 120.400 -0.025 0.000 2.104 287 D HA -0.156 4.504 4.640 0.033 0.000 0.194 287 D C 2.073 178.373 176.300 0.000 0.000 0.994 287 D CA 1.280 55.273 54.000 -0.011 0.000 0.830 287 D CB -0.416 40.377 40.800 -0.012 0.000 0.959 287 D HN 0.339 nan 8.370 nan 0.000 0.452 288 N N 0.408 119.108 118.700 0.001 0.000 2.120 288 N HA -0.082 4.678 4.740 0.033 0.000 0.188 288 N C 1.681 177.204 175.510 0.021 0.000 1.024 288 N CA 1.243 54.307 53.050 0.023 0.000 0.852 288 N CB -0.379 38.132 38.487 0.041 0.000 1.003 288 N HN 0.139 nan 8.380 nan 0.000 0.424 289 A N 0.872 123.698 122.820 0.010 0.000 1.877 289 A HA -0.133 4.207 4.320 0.033 0.000 0.216 289 A C 2.234 179.817 177.584 -0.001 0.000 1.186 289 A CA 1.561 53.600 52.037 0.003 0.000 0.620 289 A CB -0.435 18.564 19.000 -0.001 0.000 0.822 289 A HN 0.156 nan 8.150 nan 0.000 0.443 290 K N -0.487 119.914 120.400 0.001 0.000 2.032 290 K HA -0.162 4.178 4.320 0.033 0.000 0.209 290 K C 2.244 178.849 176.600 0.008 0.000 1.048 290 K CA 1.769 58.057 56.287 0.002 0.000 0.927 290 K CB -0.198 32.303 32.500 0.002 0.000 0.712 290 K HN 0.339 nan 8.250 nan 0.000 0.441 291 R N 0.322 120.829 120.500 0.012 0.000 2.081 291 R HA -0.065 4.295 4.340 0.033 0.000 0.235 291 R C 2.010 178.324 176.300 0.023 0.000 1.131 291 R CA 1.314 57.425 56.100 0.018 0.000 0.960 291 R CB -0.860 29.452 30.300 0.021 0.000 0.856 291 R HN 0.245 nan 8.270 nan 0.000 0.436 292 L N 0.268 121.505 121.223 0.024 0.000 2.046 292 L HA 0.066 4.426 4.340 0.033 0.000 0.208 292 L C 2.080 178.961 176.870 0.019 0.000 1.077 292 L CA 2.144 56.999 54.840 0.025 0.000 0.747 292 L CB -1.071 41.001 42.059 0.022 0.000 0.896 292 L HN 0.275 nan 8.230 nan 0.000 0.432 293 A N -1.337 121.489 122.820 0.010 0.000 1.865 293 A HA -0.224 4.116 4.320 0.033 0.000 0.217 293 A C 2.394 179.997 177.584 0.032 0.000 1.191 293 A CA 2.217 54.260 52.037 0.011 0.000 0.623 293 A CB -1.095 17.905 19.000 -0.001 0.000 0.826 293 A HN 0.525 nan 8.150 nan 0.000 0.444 294 S N -0.182 115.535 115.700 0.028 0.000 2.368 294 S HA -0.055 4.435 4.470 0.033 0.000 0.225 294 S C 2.297 176.924 174.600 0.045 0.000 1.030 294 S CA 1.264 59.483 58.200 0.032 0.000 0.999 294 S CB -0.506 62.707 63.200 0.023 0.000 0.844 294 S HN 0.815 nan 8.310 nan 0.000 0.459 295 A N 1.312 124.161 122.820 0.047 0.000 1.898 295 A HA 0.022 4.362 4.320 0.033 0.000 0.216 295 A C 2.123 179.768 177.584 0.101 0.000 1.181 295 A CA 1.060 53.133 52.037 0.060 0.000 0.620 295 A CB -0.702 18.328 19.000 0.050 0.000 0.819 295 A HN 0.439 nan 8.150 nan 0.000 0.442 296 L N -0.827 120.465 121.223 0.114 0.000 2.046 296 L HA -0.281 4.079 4.340 0.033 0.000 0.208 296 L C 2.908 179.943 176.870 0.276 0.000 1.077 296 L CA 1.751 56.726 54.840 0.224 0.000 0.747 296 L CB -0.567 41.555 42.059 0.104 0.000 0.896 296 L HN 0.480 nan 8.230 nan 0.000 0.432 297 Q N -0.536 119.356 119.800 0.152 0.000 2.124 297 Q HA -0.239 4.121 4.340 0.033 0.000 0.202 297 Q C 2.029 178.066 176.000 0.062 0.000 0.977 297 Q CA 1.636 57.503 55.803 0.105 0.000 0.850 297 Q CB -0.344 28.434 28.738 0.067 0.000 0.901 297 Q HN 0.514 nan 8.270 nan 0.000 0.429 298 N N 0.406 119.141 118.700 0.059 0.000 2.205 298 N HA -0.185 4.575 4.740 0.033 0.000 0.186 298 N C 1.135 176.653 175.510 0.013 0.000 1.015 298 N CA 0.806 53.875 53.050 0.031 0.000 0.862 298 N CB 0.228 38.735 38.487 0.034 0.000 0.986 298 N HN 0.203 nan 8.380 nan 0.000 0.429 299 E N -0.317 119.910 120.200 0.044 0.000 2.482 299 E HA 0.001 4.371 4.350 0.033 0.000 0.196 299 E C 1.110 177.565 176.600 -0.243 0.000 1.047 299 E CA 0.671 57.055 56.400 -0.026 0.000 0.869 299 E CB 0.007 29.792 29.700 0.142 0.000 0.836 299 E HN 0.601 nan 8.360 nan 0.000 0.520 300 G N 0.783 109.472 108.800 -0.184 0.000 2.163 300 G HA2 -0.229 3.751 3.960 0.033 0.000 0.213 300 G HA3 -0.229 3.751 3.960 0.033 0.000 0.213 300 G C -0.071 174.660 174.900 -0.282 0.000 0.991 300 G CA -0.354 44.600 45.100 -0.244 0.000 0.653 300 G HN 0.127 nan 8.290 nan 0.000 0.518 301 F N 1.921 121.874 119.950 0.005 0.000 2.399 301 F HA 0.560 5.108 4.527 0.034 0.000 0.342 301 F C 1.198 177.001 175.800 0.006 0.000 1.106 301 F CA 0.009 58.012 58.000 0.005 0.000 1.196 301 F CB 1.261 40.262 39.000 0.003 0.000 1.163 301 F HN -0.075 nan 8.300 nan 0.000 0.547 302 T N 4.876 119.553 114.554 0.205 0.000 2.817 302 T HA 0.546 4.916 4.350 0.033 0.000 0.293 302 T C -0.128 174.637 174.700 0.109 0.000 0.964 302 T CA -0.488 61.688 62.100 0.126 0.000 1.085 302 T CB 0.351 69.276 68.868 0.094 0.000 0.921 302 T HN 0.278 nan 8.240 nan 0.000 0.502 303 L N 2.737 124.008 121.223 0.079 0.000 2.334 303 L HA 0.520 4.880 4.340 0.033 0.000 0.276 303 L C 0.106 177.002 176.870 0.042 0.000 1.014 303 L CA -1.383 53.480 54.840 0.039 0.000 0.815 303 L CB 1.492 43.567 42.059 0.027 0.000 1.268 303 L HN 0.312 nan 8.230 nan 0.000 0.428 304 V N 2.514 122.417 119.914 -0.019 0.000 2.599 304 V HA -0.042 4.098 4.120 0.033 0.000 0.300 304 V C 1.133 177.284 176.094 0.094 0.000 1.034 304 V CA 1.232 63.496 62.300 -0.060 0.000 1.115 304 V CB 0.874 32.578 31.823 -0.199 0.000 0.934 304 V HN 1.168 nan 8.190 nan 0.000 0.485 305 S N 2.435 118.356 115.700 0.369 0.000 2.929 305 S HA -0.213 4.277 4.470 0.033 0.000 0.271 305 S C 1.359 176.016 174.600 0.096 0.000 1.295 305 S CA 1.157 59.481 58.200 0.207 0.000 1.277 305 S CB -1.960 61.283 63.200 0.073 0.000 1.557 305 S HN 2.826 nan 8.310 nan 0.000 0.666 306 G N -0.248 108.611 108.800 0.099 0.000 2.155 306 G HA2 0.307 4.287 3.960 0.033 0.000 0.257 306 G HA3 0.307 4.287 3.960 0.033 0.000 0.257 306 G C 1.023 175.939 174.900 0.027 0.000 0.983 306 G CA 0.672 45.804 45.100 0.054 0.000 0.676 306 G HN 2.631 nan 8.290 nan 0.000 0.528 307 G N -2.689 106.118 108.800 0.013 0.000 2.441 307 G HA2 0.644 4.624 3.960 0.033 0.000 0.222 307 G HA3 0.644 4.624 3.960 0.033 0.000 0.222 307 G C -0.578 174.300 174.900 -0.037 0.000 1.254 307 G CA 0.873 45.969 45.100 -0.008 0.000 0.959 307 G HN 1.815 nan 8.290 nan 0.000 0.474 308 T N -0.875 113.654 114.554 -0.041 0.000 2.932 308 T HA 0.562 4.932 4.350 0.033 0.000 0.318 308 T C -1.104 173.571 174.700 -0.042 0.000 1.265 308 T CA 0.047 62.109 62.100 -0.062 0.000 1.036 308 T CB 1.860 70.689 68.868 -0.065 0.000 1.209 308 T HN 0.301 nan 8.240 nan 0.000 0.484 309 D N 2.082 122.455 120.400 -0.044 0.000 2.398 309 D HA 0.185 4.845 4.640 0.033 0.000 0.210 309 D C 0.712 177.040 176.300 0.047 0.000 1.094 309 D CA 0.291 54.285 54.000 -0.009 0.000 0.839 309 D CB 0.515 41.302 40.800 -0.022 0.000 0.963 309 D HN 0.674 nan 8.370 nan 0.000 0.506 310 N N -0.721 118.013 118.700 0.056 0.000 3.567 310 N HA -0.016 4.744 4.740 0.033 0.000 0.347 310 N C 1.016 176.605 175.510 0.132 0.000 1.553 310 N CA -0.327 52.818 53.050 0.157 0.000 0.636 310 N CB -0.220 38.447 38.487 0.301 0.000 2.483 310 N HN -0.154 nan 8.380 nan 0.000 0.608 311 H N -0.990 118.099 119.070 0.032 0.000 2.551 311 H HA 0.321 4.897 4.556 0.034 0.000 0.266 311 H C 0.080 175.420 175.328 0.019 0.000 0.964 311 H CA -0.056 56.002 56.048 0.016 0.000 1.180 311 H CB -0.355 29.427 29.762 0.033 0.000 1.408 311 H HN 0.513 nan 8.280 nan 0.000 0.563 312 L N 0.082 121.016 121.223 -0.482 0.000 2.354 312 L HA 0.676 5.036 4.340 0.033 0.000 0.264 312 L C -1.110 175.627 176.870 -0.223 0.000 1.008 312 L CA -1.569 53.024 54.840 -0.411 0.000 0.819 312 L CB 2.297 43.985 42.059 -0.618 0.000 1.339 312 L HN 0.037 nan 8.230 nan 0.000 0.420 313 L N 0.333 121.460 121.223 -0.159 0.000 2.415 313 L HA 0.855 5.215 4.340 0.033 0.000 0.256 313 L C -1.509 175.296 176.870 -0.108 0.000 1.010 313 L CA -0.831 53.939 54.840 -0.117 0.000 0.826 313 L CB 1.994 44.004 42.059 -0.083 0.000 1.405 313 L HN 0.635 nan 8.230 nan 0.000 0.410 314 L N 1.825 122.992 121.223 -0.094 0.000 2.376 314 L HA 0.661 5.021 4.340 0.033 0.000 0.275 314 L C -0.761 176.062 176.870 -0.079 0.000 0.987 314 L CA -0.717 54.068 54.840 -0.090 0.000 0.828 314 L CB 2.187 44.190 42.059 -0.093 0.000 1.249 314 L HN 0.500 nan 8.230 nan 0.000 0.409 315 V N 1.808 121.670 119.914 -0.087 0.000 2.432 315 V HA 0.123 4.263 4.120 0.033 0.000 0.271 315 V C -0.065 176.006 176.094 -0.039 0.000 1.046 315 V CA -0.425 61.833 62.300 -0.070 0.000 0.945 315 V CB 1.287 33.016 31.823 -0.156 0.000 0.992 315 V HN 0.623 nan 8.190 nan 0.000 0.471 316 D N 4.677 125.074 120.400 -0.004 0.000 2.365 316 D HA 0.204 4.864 4.640 0.033 0.000 0.237 316 D C 0.639 176.973 176.300 0.057 0.000 1.190 316 D CA -0.068 53.935 54.000 0.005 0.000 0.867 316 D CB 1.089 41.886 40.800 -0.004 0.000 1.050 316 D HN 0.457 nan 8.370 nan 0.000 0.491 317 L N 3.568 124.820 121.223 0.049 0.000 2.591 317 L HA 0.154 4.514 4.340 0.033 0.000 0.228 317 L C 2.348 179.262 176.870 0.073 0.000 1.133 317 L CA -0.085 54.807 54.840 0.086 0.000 0.880 317 L CB -0.032 42.065 42.059 0.062 0.000 1.033 317 L HN 0.294 nan 8.230 nan 0.000 0.450 318 R N 0.613 121.145 120.500 0.053 0.000 2.103 318 R HA -0.181 4.179 4.340 0.033 0.000 0.242 318 R C -0.397 175.928 176.300 0.042 0.000 1.142 318 R CA 1.590 57.716 56.100 0.043 0.000 0.960 318 R CB -1.510 28.813 30.300 0.038 0.000 0.858 318 R HN 0.320 nan 8.270 nan 0.000 0.439 319 P HA -0.134 nan 4.420 nan 0.000 0.219 319 P C 0.585 177.898 177.300 0.022 0.000 1.146 319 P CA 1.264 64.382 63.100 0.030 0.000 0.808 319 P CB 0.133 31.850 31.700 0.027 0.000 0.779 320 Q N -1.367 118.459 119.800 0.043 0.000 2.360 320 Q HA 0.091 4.451 4.340 0.033 0.000 0.202 320 Q C 0.277 176.301 176.000 0.039 0.000 0.915 320 Q CA 0.209 56.036 55.803 0.039 0.000 0.943 320 Q CB -0.395 28.394 28.738 0.085 0.000 1.064 320 Q HN 0.040 nan 8.270 nan 0.000 0.511 321 Q N -0.618 119.205 119.800 0.037 0.000 2.475 321 Q HA -0.205 4.155 4.340 0.033 0.000 0.280 321 Q C -0.962 175.060 176.000 0.036 0.000 1.234 321 Q CA 0.815 56.637 55.803 0.032 0.000 0.873 321 Q CB -2.179 26.573 28.738 0.023 0.000 1.256 321 Q HN 0.396 nan 8.270 nan 0.000 0.475 322 L N 0.049 121.299 121.223 0.046 0.000 2.342 322 L HA 0.551 4.911 4.340 0.033 0.000 0.271 322 L C 1.011 177.903 176.870 0.038 0.000 1.008 322 L CA -0.659 54.208 54.840 0.045 0.000 0.818 322 L CB 1.878 43.973 42.059 0.060 0.000 1.296 322 L HN 0.119 nan 8.230 nan 0.000 0.427 323 T N -1.850 112.723 114.554 0.031 0.000 2.918 323 T HA 0.270 4.640 4.350 0.033 0.000 0.283 323 T C 1.219 175.931 174.700 0.019 0.000 1.001 323 T CA -0.113 62.002 62.100 0.025 0.000 1.041 323 T CB 1.662 70.546 68.868 0.027 0.000 1.028 323 T HN 0.702 nan 8.240 nan 0.000 0.511 324 G N 0.246 109.051 108.800 0.009 0.000 2.422 324 G HA2 -0.202 3.778 3.960 0.033 0.000 0.218 324 G HA3 -0.202 3.778 3.960 0.033 0.000 0.218 324 G C 1.359 176.261 174.900 0.002 0.000 1.146 324 G CA 0.860 45.958 45.100 -0.003 0.000 0.769 324 G HN 0.846 nan 8.290 nan 0.000 0.547 325 K N -0.168 120.240 120.400 0.013 0.000 2.026 325 K HA -0.109 4.231 4.320 0.033 0.000 0.208 325 K C 2.564 179.175 176.600 0.019 0.000 1.048 325 K CA 1.772 58.071 56.287 0.021 0.000 0.929 325 K CB -0.332 32.189 32.500 0.035 0.000 0.713 325 K HN 0.266 nan 8.250 nan 0.000 0.439 326 T N 0.744 115.311 114.554 0.021 0.000 2.708 326 T HA -0.119 4.251 4.350 0.033 0.000 0.266 326 T C 1.853 176.565 174.700 0.020 0.000 1.037 326 T CA 1.338 63.451 62.100 0.022 0.000 1.146 326 T CB -0.318 68.565 68.868 0.026 0.000 0.865 326 T HN 0.429 nan 8.240 nan 0.000 0.435 327 A N 1.386 124.215 122.820 0.016 0.000 1.877 327 A HA -0.172 4.168 4.320 0.033 0.000 0.216 327 A C 2.210 179.794 177.584 -0.000 0.000 1.186 327 A CA 2.050 54.093 52.037 0.009 0.000 0.620 327 A CB -0.752 18.245 19.000 -0.004 0.000 0.822 327 A HN 0.619 nan 8.150 nan 0.000 0.443 328 E N -0.187 120.011 120.200 -0.003 0.000 2.070 328 E HA -0.286 4.084 4.350 0.033 0.000 0.197 328 E C 2.119 178.722 176.600 0.005 0.000 1.004 328 E CA 1.773 58.171 56.400 -0.003 0.000 0.805 328 E CB -0.156 29.543 29.700 -0.001 0.000 0.744 328 E HN 0.629 nan 8.360 nan 0.000 0.451 329 K N 0.204 120.611 120.400 0.011 0.000 2.002 329 K HA -0.143 4.197 4.320 0.033 0.000 0.209 329 K C 2.183 178.792 176.600 0.015 0.000 1.048 329 K CA 1.464 57.760 56.287 0.014 0.000 0.930 329 K CB -0.303 32.208 32.500 0.017 0.000 0.714 329 K HN 0.142 nan 8.250 nan 0.000 0.438 330 V N 1.530 121.454 119.914 0.016 0.000 2.427 330 V HA -0.192 3.948 4.120 0.033 0.000 0.248 330 V C 2.136 178.241 176.094 0.018 0.000 1.051 330 V CA 1.458 63.769 62.300 0.019 0.000 1.048 330 V CB -0.191 31.647 31.823 0.025 0.000 0.666 330 V HN 0.345 nan 8.190 nan 0.000 0.456 331 L N 0.104 121.334 121.223 0.013 0.000 2.046 331 L HA -0.190 4.170 4.340 0.033 0.000 0.208 331 L C 2.375 179.252 176.870 0.013 0.000 1.077 331 L CA 2.249 57.094 54.840 0.010 0.000 0.747 331 L CB -0.735 41.322 42.059 -0.004 0.000 0.896 331 L HN 0.464 nan 8.230 nan 0.000 0.432 332 D N 0.181 120.589 120.400 0.012 0.000 2.158 332 D HA -0.240 4.420 4.640 0.033 0.000 0.197 332 D C 1.978 178.288 176.300 0.016 0.000 0.995 332 D CA 1.303 55.311 54.000 0.014 0.000 0.846 332 D CB 0.110 40.918 40.800 0.013 0.000 0.941 332 D HN 0.326 nan 8.370 nan 0.000 0.456 333 E N -0.566 119.644 120.200 0.017 0.000 2.204 333 E HA -0.127 4.243 4.350 0.033 0.000 0.195 333 E C 2.018 178.630 176.600 0.019 0.000 0.990 333 E CA 1.208 57.619 56.400 0.018 0.000 0.821 333 E CB 0.141 29.851 29.700 0.018 0.000 0.750 333 E HN 0.470 nan 8.360 nan 0.000 0.477 334 V N -3.714 116.212 119.914 0.021 0.000 3.578 334 V HA 0.456 4.596 4.120 0.033 0.000 0.290 334 V C 1.073 177.183 176.094 0.025 0.000 1.376 334 V CA 0.436 62.750 62.300 0.023 0.000 1.083 334 V CB 0.361 32.200 31.823 0.026 0.000 0.911 334 V HN 0.226 nan 8.190 nan 0.000 0.433 335 G N 0.927 109.741 108.800 0.024 0.000 2.131 335 G HA2 -0.171 3.809 3.960 0.033 0.000 0.201 335 G HA3 -0.171 3.809 3.960 0.033 0.000 0.201 335 G C -0.251 174.666 174.900 0.028 0.000 1.000 335 G CA 0.132 45.248 45.100 0.026 0.000 0.680 335 G HN 0.592 nan 8.290 nan 0.000 0.514 336 I N 1.812 122.396 120.570 0.024 0.000 2.362 336 I HA 0.363 4.553 4.170 0.033 0.000 0.289 336 I C 0.079 176.203 176.117 0.012 0.000 0.994 336 I CA -0.627 60.685 61.300 0.021 0.000 1.158 336 I CB 1.885 39.897 38.000 0.018 0.000 1.315 336 I HN 0.019 nan 8.210 nan 0.000 0.451 337 T N 6.511 121.072 114.554 0.012 0.000 2.738 337 T HA 0.473 4.843 4.350 0.033 0.000 0.298 337 T C 0.062 174.760 174.700 -0.002 0.000 0.962 337 T CA -0.523 61.582 62.100 0.008 0.000 0.972 337 T CB 0.754 69.630 68.868 0.014 0.000 0.928 337 T HN 0.430 nan 8.240 nan 0.000 0.474 338 V N 1.094 121.003 119.914 -0.008 0.000 3.164 338 V HA 0.790 4.930 4.120 0.033 0.000 0.313 338 V C -0.901 175.185 176.094 -0.013 0.000 1.188 338 V CA -1.403 60.886 62.300 -0.017 0.000 1.058 338 V CB 2.363 34.165 31.823 -0.035 0.000 1.110 338 V HN 0.848 nan 8.190 nan 0.000 0.453 339 N N 0.081 118.770 118.700 -0.018 0.000 2.258 339 N HA 0.329 5.089 4.740 0.033 0.000 0.299 339 N C -0.746 174.746 175.510 -0.029 0.000 1.047 339 N CA -0.787 52.252 53.050 -0.018 0.000 0.814 339 N CB 2.532 41.013 38.487 -0.011 0.000 1.413 339 N HN 0.996 nan 8.380 nan 0.000 0.478 340 K N 1.314 121.698 120.400 -0.027 0.000 2.527 340 K HA 0.006 4.346 4.320 0.033 0.000 0.278 340 K C -0.938 175.633 176.600 -0.048 0.000 0.981 340 K CA 0.127 56.394 56.287 -0.033 0.000 1.009 340 K CB 0.227 32.714 32.500 -0.022 0.000 0.895 340 K HN 0.713 nan 8.250 nan 0.000 0.493 341 N N 0.650 119.318 118.700 -0.053 0.000 2.406 341 N HA 0.055 4.815 4.740 0.033 0.000 0.283 341 N C -1.686 173.785 175.510 -0.065 0.000 1.074 341 N CA -0.466 52.545 53.050 -0.065 0.000 0.916 341 N CB 2.198 40.647 38.487 -0.063 0.000 1.639 341 N HN 0.741 nan 8.380 nan 0.000 0.485 342 T N 2.660 117.170 114.554 -0.073 0.000 2.946 342 T HA 0.252 4.622 4.350 0.033 0.000 0.311 342 T C 0.395 175.053 174.700 -0.069 0.000 1.063 342 T CA -0.139 61.922 62.100 -0.065 0.000 1.139 342 T CB -0.167 68.660 68.868 -0.069 0.000 0.994 342 T HN 0.388 nan 8.240 nan 0.000 0.547 343 I N 2.623 123.149 120.570 -0.074 0.000 2.676 343 I HA 0.664 4.854 4.170 0.033 0.000 0.309 343 I C -2.684 173.349 176.117 -0.140 0.000 0.990 343 I CA -3.485 57.746 61.300 -0.114 0.000 1.168 343 I CB 1.487 39.414 38.000 -0.122 0.000 1.343 343 I HN 0.360 nan 8.210 nan 0.000 0.482 344 P HA 0.064 nan 4.420 nan 0.000 0.265 344 P C -1.271 175.928 177.300 -0.169 0.000 1.193 344 P CA 0.630 63.455 63.100 -0.458 0.000 0.765 344 P CB -0.169 31.261 31.700 -0.450 0.000 0.823 345 Y N -0.748 119.477 120.300 -0.126 0.000 3.929 345 Y HA -0.257 4.313 4.550 0.034 0.000 0.225 345 Y C 0.748 176.650 175.900 0.004 0.000 1.200 345 Y CA 0.318 58.421 58.100 0.006 0.000 1.791 345 Y CB -2.428 36.039 38.460 0.011 0.000 1.561 345 Y HN 0.388 nan 8.280 nan 0.000 0.657 346 D N 2.171 122.600 120.400 0.049 0.000 2.417 346 D HA 0.048 4.708 4.640 0.033 0.000 0.250 346 D C -0.783 175.549 176.300 0.054 0.000 1.166 346 D CA -1.094 52.928 54.000 0.036 0.000 0.881 346 D CB 1.125 41.924 40.800 -0.002 0.000 1.164 346 D HN 0.170 nan 8.370 nan 0.000 0.467 347 P HA -0.001 nan 4.420 nan 0.000 0.233 347 P C -0.030 177.295 177.300 0.043 0.000 1.167 347 P CA 0.503 63.635 63.100 0.053 0.000 0.770 347 P CB 0.644 32.373 31.700 0.049 0.000 0.837 348 E N 0.511 120.733 120.200 0.037 0.000 2.250 348 E HA 0.242 4.612 4.350 0.033 0.000 0.269 348 E C 0.399 177.024 176.600 0.041 0.000 1.018 348 E CA -0.469 55.954 56.400 0.038 0.000 0.873 348 E CB 1.341 31.062 29.700 0.034 0.000 1.134 348 E HN 0.058 nan 8.360 nan 0.000 0.403 349 S N 1.245 116.984 115.700 0.064 0.000 2.576 349 S HA 0.079 4.569 4.470 0.033 0.000 0.272 349 S C -1.601 173.034 174.600 0.059 0.000 1.352 349 S CA -0.926 57.330 58.200 0.095 0.000 1.021 349 S CB 0.626 63.931 63.200 0.175 0.000 0.887 349 S HN 0.246 nan 8.310 nan 0.000 0.542 350 P HA -0.064 nan 4.420 nan 0.000 0.223 350 P C 0.597 177.733 177.300 -0.274 0.000 1.144 350 P CA 1.176 64.168 63.100 -0.181 0.000 0.783 350 P CB -0.217 31.294 31.700 -0.315 0.000 0.771 351 F N -1.774 118.164 119.950 -0.020 0.000 2.776 351 F HA 0.038 4.585 4.527 0.033 0.000 0.300 351 F C 2.110 177.904 175.800 -0.011 0.000 1.116 351 F CA 0.344 58.334 58.000 -0.016 0.000 1.375 351 F CB -0.147 38.845 39.000 -0.014 0.000 1.109 351 F HN -0.260 nan 8.300 nan 0.000 0.585 352 V N -1.882 118.112 119.914 0.134 0.000 3.001 352 V HA 0.161 4.301 4.120 0.033 0.000 0.228 352 V C 0.587 176.701 176.094 0.034 0.000 1.204 352 V CA 0.909 63.256 62.300 0.079 0.000 1.247 352 V CB 0.037 31.905 31.823 0.074 0.000 1.093 352 V HN 0.363 nan 8.190 nan 0.000 0.504 353 T N -0.726 113.841 114.554 0.022 0.000 0.541 353 T HA -0.219 4.151 4.350 0.033 0.000 0.774 353 T C 0.131 174.834 174.700 0.004 0.000 0.992 353 T CA 0.384 62.483 62.100 -0.002 0.000 4.077 353 T CB -1.431 67.421 68.868 -0.026 0.000 2.303 353 T HN 0.368 nan 8.240 nan 0.000 0.398 354 S N 1.112 116.810 115.700 -0.004 0.000 2.602 354 S HA 0.590 5.080 4.470 0.033 0.000 0.240 354 S C 0.740 175.334 174.600 -0.009 0.000 0.992 354 S CA -0.050 58.151 58.200 0.002 0.000 0.971 354 S CB 0.663 63.868 63.200 0.008 0.000 0.855 354 S HN 1.246 nan 8.310 nan 0.000 0.481 355 G N 1.578 110.364 108.800 -0.023 0.000 2.672 355 G HA2 0.724 4.704 3.960 0.033 0.000 0.292 355 G HA3 0.724 4.704 3.960 0.033 0.000 0.292 355 G C -1.274 173.598 174.900 -0.046 0.000 1.375 355 G CA -0.895 44.182 45.100 -0.039 0.000 0.890 355 G HN 0.311 nan 8.290 nan 0.000 0.476 356 I N -1.815 118.718 120.570 -0.063 0.000 2.545 356 I HA 0.733 4.923 4.170 0.033 0.000 0.292 356 I C -0.347 175.724 176.117 -0.078 0.000 1.040 356 I CA -1.185 60.073 61.300 -0.069 0.000 1.068 356 I CB 2.456 40.408 38.000 -0.079 0.000 1.251 356 I HN 0.446 nan 8.210 nan 0.000 0.424 357 R N 5.837 126.297 120.500 -0.066 0.000 2.368 357 R HA 0.766 5.126 4.340 0.033 0.000 0.302 357 R C -1.524 174.739 176.300 -0.061 0.000 1.002 357 R CA -0.537 55.521 56.100 -0.070 0.000 0.929 357 R CB 1.296 31.560 30.300 -0.061 0.000 1.073 357 R HN 0.823 nan 8.270 nan 0.000 0.464 358 I N 2.605 123.131 120.570 -0.073 0.000 2.569 358 I HA 0.420 4.610 4.170 0.033 0.000 0.290 358 I C -0.064 176.017 176.117 -0.060 0.000 1.088 358 I CA -0.725 60.540 61.300 -0.059 0.000 1.047 358 I CB 2.448 40.405 38.000 -0.071 0.000 1.237 358 I HN 0.775 nan 8.210 nan 0.000 0.421 359 G N 1.493 110.279 108.800 -0.022 0.000 2.533 359 G HA2 0.514 4.494 3.960 0.033 0.000 0.304 359 G HA3 0.514 4.494 3.960 0.033 0.000 0.304 359 G C 0.189 175.108 174.900 0.031 0.000 1.263 359 G CA -0.253 44.848 45.100 0.001 0.000 0.964 359 G HN 0.583 nan 8.290 nan 0.000 0.479 360 T N -2.281 112.306 114.554 0.055 0.000 3.054 360 T HA 0.364 4.734 4.350 0.033 0.000 0.255 360 T C 2.208 176.943 174.700 0.059 0.000 1.035 360 T CA 1.242 63.370 62.100 0.047 0.000 0.941 360 T CB 0.545 69.436 68.868 0.040 0.000 1.026 360 T HN 0.743 nan 8.240 nan 0.000 0.533 361 A N 2.186 125.059 122.820 0.088 0.000 1.873 361 A HA 0.135 4.475 4.320 0.033 0.000 0.218 361 A C 2.747 180.419 177.584 0.147 0.000 1.193 361 A CA 2.180 54.286 52.037 0.115 0.000 0.629 361 A CB -1.500 17.568 19.000 0.113 0.000 0.826 361 A HN 0.774 nan 8.150 nan 0.000 0.447 362 A N -0.257 122.579 122.820 0.028 0.000 1.858 362 A HA -0.025 4.315 4.320 0.033 0.000 0.216 362 A C 2.361 180.021 177.584 0.126 0.000 1.190 362 A CA 2.652 54.670 52.037 -0.031 0.000 0.617 362 A CB -1.415 17.434 19.000 -0.251 0.000 0.827 362 A HN 1.204 nan 8.150 nan 0.000 0.443 363 V N -2.414 117.487 119.914 -0.022 0.000 2.490 363 V HA -0.178 3.962 4.120 0.033 0.000 0.250 363 V C 2.168 178.216 176.094 -0.076 0.000 1.061 363 V CA 2.641 64.773 62.300 -0.279 0.000 1.064 363 V CB -1.911 29.665 31.823 -0.412 0.000 0.670 363 V HN 0.438 nan 8.190 nan 0.000 0.461 364 T N 0.554 115.173 114.554 0.108 0.000 2.777 364 T HA -0.151 4.219 4.350 0.033 0.000 0.266 364 T C 1.962 176.857 174.700 0.325 0.000 1.040 364 T CA 2.214 64.445 62.100 0.219 0.000 1.141 364 T CB -0.644 68.309 68.868 0.143 0.000 0.868 364 T HN 0.641 nan 8.240 nan 0.000 0.444 365 T N 1.941 116.711 114.554 0.359 0.000 2.759 365 T HA -0.093 4.277 4.350 0.033 0.000 0.269 365 T C 1.968 176.742 174.700 0.123 0.000 1.042 365 T CA 0.994 63.198 62.100 0.173 0.000 1.140 365 T CB -0.202 68.752 68.868 0.143 0.000 0.864 365 T HN 0.361 nan 8.240 nan 0.000 0.455 366 R N 0.255 120.818 120.500 0.104 0.000 2.316 366 R HA 0.119 4.479 4.340 0.033 0.000 0.202 366 R C 1.767 178.157 176.300 0.150 0.000 1.029 366 R CA 0.619 56.732 56.100 0.022 0.000 1.018 366 R CB -0.061 30.135 30.300 -0.174 0.000 0.888 366 R HN 0.525 nan 8.270 nan 0.000 0.471 367 G N 0.099 109.023 108.800 0.205 0.000 2.159 367 G HA2 -0.260 3.720 3.960 0.033 0.000 0.227 367 G HA3 -0.260 3.720 3.960 0.033 0.000 0.227 367 G C 0.143 175.248 174.900 0.342 0.000 0.986 367 G CA -0.628 44.614 45.100 0.237 0.000 0.651 367 G HN 0.260 nan 8.290 nan 0.000 0.523 368 F N 1.070 121.057 119.950 0.063 0.000 2.529 368 F HA 0.443 4.991 4.527 0.035 0.000 0.365 368 F C 1.512 177.337 175.800 0.042 0.000 1.102 368 F CA 0.237 58.265 58.000 0.046 0.000 1.271 368 F CB 1.018 40.047 39.000 0.048 0.000 1.120 368 F HN 0.215 nan 8.300 nan 0.000 0.579 369 G N 2.358 111.241 108.800 0.137 0.000 3.217 369 G HA2 0.401 4.381 3.960 0.033 0.000 0.213 369 G HA3 0.401 4.381 3.960 0.033 0.000 0.213 369 G C 0.582 175.513 174.900 0.052 0.000 1.294 369 G CA -0.789 44.360 45.100 0.081 0.000 0.987 369 G HN 0.573 nan 8.290 nan 0.000 0.584 370 L N -0.074 121.166 121.223 0.028 0.000 2.046 370 L HA -0.038 4.322 4.340 0.033 0.000 0.208 370 L C 2.776 179.649 176.870 0.005 0.000 1.077 370 L CA 1.054 55.906 54.840 0.020 0.000 0.747 370 L CB -0.326 41.742 42.059 0.014 0.000 0.896 370 L HN 0.359 nan 8.230 nan 0.000 0.432 371 E N 0.457 120.648 120.200 -0.016 0.000 2.110 371 E HA -0.217 4.153 4.350 0.033 0.000 0.193 371 E C 2.086 178.651 176.600 -0.057 0.000 0.988 371 E CA 1.197 57.576 56.400 -0.035 0.000 0.804 371 E CB -0.117 29.554 29.700 -0.048 0.000 0.745 371 E HN 0.499 nan 8.360 nan 0.000 0.458 372 E N -0.112 120.034 120.200 -0.090 0.000 2.152 372 E HA -0.057 4.313 4.350 0.033 0.000 0.192 372 E C 1.921 178.521 176.600 -0.000 0.000 0.983 372 E CA 0.591 56.901 56.400 -0.150 0.000 0.818 372 E CB -0.084 29.379 29.700 -0.394 0.000 0.758 372 E HN 0.113 nan 8.360 nan 0.000 0.467 373 M N 0.766 120.393 119.600 0.045 0.000 2.086 373 M HA -0.127 4.373 4.480 0.033 0.000 0.261 373 M C 1.311 177.637 176.300 0.043 0.000 1.067 373 M CA 1.383 56.723 55.300 0.067 0.000 1.116 373 M CB -0.887 31.748 32.600 0.059 0.000 1.348 373 M HN 0.031 nan 8.290 nan 0.000 0.407 374 D N 0.190 120.605 120.400 0.025 0.000 2.104 374 D HA -0.195 4.465 4.640 0.033 0.000 0.194 374 D C 2.001 178.316 176.300 0.024 0.000 0.994 374 D CA 1.471 55.485 54.000 0.023 0.000 0.830 374 D CB -0.225 40.581 40.800 0.011 0.000 0.959 374 D HN 0.384 nan 8.370 nan 0.000 0.452 375 E N 0.551 120.756 120.200 0.008 0.000 2.072 375 E HA -0.085 4.285 4.350 0.033 0.000 0.191 375 E C 2.154 178.772 176.600 0.031 0.000 0.985 375 E CA 0.662 57.067 56.400 0.007 0.000 0.801 375 E CB -0.395 29.289 29.700 -0.027 0.000 0.750 375 E HN 0.281 nan 8.360 nan 0.000 0.452 376 I N 0.525 121.124 120.570 0.047 0.000 2.208 376 I HA -0.309 3.881 4.170 0.033 0.000 0.245 376 I C 2.372 178.520 176.117 0.050 0.000 1.097 376 I CA 1.225 62.565 61.300 0.067 0.000 1.363 376 I CB -0.414 37.647 38.000 0.103 0.000 1.051 376 I HN 0.232 nan 8.210 nan 0.000 0.413 377 A N 0.555 123.407 122.820 0.052 0.000 1.902 377 A HA -0.156 4.184 4.320 0.033 0.000 0.217 377 A C 2.523 180.169 177.584 0.104 0.000 1.181 377 A CA 1.822 53.899 52.037 0.067 0.000 0.623 377 A CB -0.799 18.246 19.000 0.075 0.000 0.818 377 A HN 0.443 nan 8.150 nan 0.000 0.443 378 A N -0.144 122.723 122.820 0.079 0.000 1.930 378 A HA -0.044 4.296 4.320 0.033 0.000 0.217 378 A C 2.099 179.730 177.584 0.079 0.000 1.175 378 A CA 1.469 53.552 52.037 0.077 0.000 0.627 378 A CB -0.567 18.462 19.000 0.047 0.000 0.815 378 A HN 0.494 nan 8.150 nan 0.000 0.443 379 I N -0.393 120.215 120.570 0.064 0.000 2.202 379 I HA -0.241 3.949 4.170 0.033 0.000 0.242 379 I C 2.268 178.428 176.117 0.071 0.000 1.091 379 I CA 1.229 62.564 61.300 0.058 0.000 1.368 379 I CB -0.312 37.716 38.000 0.047 0.000 1.058 379 I HN 0.284 nan 8.210 nan 0.000 0.410 380 I N 0.727 121.336 120.570 0.066 0.000 2.208 380 I HA -0.243 3.947 4.170 0.033 0.000 0.245 380 I C 2.684 178.919 176.117 0.198 0.000 1.097 380 I CA 1.698 63.029 61.300 0.050 0.000 1.363 380 I CB -0.929 37.022 38.000 -0.082 0.000 1.051 380 I HN 0.284 nan 8.210 nan 0.000 0.413 381 G N 1.081 110.074 108.800 0.323 0.000 2.459 381 G HA2 -0.295 3.685 3.960 0.033 0.000 0.217 381 G HA3 -0.295 3.685 3.960 0.033 0.000 0.217 381 G C 1.652 176.660 174.900 0.179 0.000 1.183 381 G CA 0.924 46.246 45.100 0.370 0.000 0.776 381 G HN 0.290 nan 8.290 nan 0.000 0.552 382 L N 0.703 121.996 121.223 0.117 0.000 2.013 382 L HA -0.096 4.264 4.340 0.033 0.000 0.212 382 L C 2.912 179.827 176.870 0.075 0.000 1.073 382 L CA 1.756 56.640 54.840 0.073 0.000 0.753 382 L CB -0.583 41.509 42.059 0.054 0.000 0.890 382 L HN 0.099 nan 8.230 nan 0.000 0.432 383 V N -0.408 119.557 119.914 0.085 0.000 2.270 383 V HA -0.273 3.868 4.120 0.033 0.000 0.245 383 V C 2.467 178.613 176.094 0.087 0.000 1.043 383 V CA 2.024 64.366 62.300 0.071 0.000 1.014 383 V CB -0.519 31.338 31.823 0.056 0.000 0.645 383 V HN 0.448 nan 8.190 nan 0.000 0.447 384 L N -0.627 120.680 121.223 0.140 0.000 2.291 384 L HA -0.071 4.289 4.340 0.033 0.000 0.214 384 L C 2.180 179.128 176.870 0.129 0.000 1.120 384 L CA 1.183 56.122 54.840 0.164 0.000 0.799 384 L CB -0.455 41.775 42.059 0.285 0.000 0.925 384 L HN 0.302 nan 8.230 nan 0.000 0.446 385 K N 0.195 120.654 120.400 0.099 0.000 2.444 385 K HA 0.061 4.401 4.320 0.033 0.000 0.193 385 K C -0.069 176.548 176.600 0.029 0.000 1.024 385 K CA 0.275 56.584 56.287 0.037 0.000 1.077 385 K CB 0.205 32.705 32.500 -0.000 0.000 0.833 385 K HN 0.290 nan 8.250 nan 0.000 0.517 386 N N -0.413 118.311 118.700 0.040 0.000 2.622 386 N HA 0.029 4.789 4.740 0.033 0.000 0.293 386 N C 0.139 175.667 175.510 0.032 0.000 1.788 386 N CA -0.071 52.997 53.050 0.030 0.000 0.860 386 N CB 1.363 39.867 38.487 0.027 0.000 1.388 386 N HN -0.203 nan 8.380 nan 0.000 0.496 387 V N -0.542 119.393 119.914 0.035 0.000 2.867 387 V HA -0.091 4.049 4.120 0.033 0.000 0.260 387 V C 1.990 178.098 176.094 0.025 0.000 1.099 387 V CA 2.139 64.459 62.300 0.033 0.000 1.122 387 V CB -0.383 31.461 31.823 0.035 0.000 0.708 387 V HN 0.597 nan 8.190 nan 0.000 0.490 388 G N -1.175 107.637 108.800 0.021 0.000 3.126 388 G HA2 0.078 4.058 3.960 0.033 0.000 0.224 388 G HA3 0.078 4.058 3.960 0.033 0.000 0.224 388 G C 0.587 175.496 174.900 0.015 0.000 1.142 388 G CA 0.591 45.701 45.100 0.017 0.000 0.759 388 G HN 0.428 nan 8.290 nan 0.000 0.550 389 S N 0.529 116.240 115.700 0.017 0.000 2.461 389 S HA 0.310 4.800 4.470 0.033 0.000 0.322 389 S C 1.090 175.699 174.600 0.016 0.000 1.063 389 S CA -0.546 57.663 58.200 0.015 0.000 1.120 389 S CB 0.837 64.046 63.200 0.015 0.000 0.968 389 S HN 0.154 nan 8.310 nan 0.000 0.467 390 E N 3.516 123.724 120.200 0.014 0.000 2.160 390 E HA -0.220 4.150 4.350 0.033 0.000 0.195 390 E C 2.062 178.670 176.600 0.014 0.000 0.991 390 E CA 1.385 57.793 56.400 0.014 0.000 0.810 390 E CB -0.095 29.612 29.700 0.012 0.000 0.742 390 E HN 0.995 nan 8.360 nan 0.000 0.466 391 Q N 0.156 119.964 119.800 0.013 0.000 2.119 391 Q HA 0.003 4.363 4.340 0.033 0.000 0.201 391 Q C 2.092 178.101 176.000 0.015 0.000 0.972 391 Q CA 1.490 57.301 55.803 0.013 0.000 0.847 391 Q CB -0.269 28.476 28.738 0.011 0.000 0.903 391 Q HN 0.128 nan 8.270 nan 0.000 0.433 392 A N 1.702 124.532 122.820 0.017 0.000 1.930 392 A HA -0.054 4.286 4.320 0.033 0.000 0.217 392 A C 2.200 179.798 177.584 0.023 0.000 1.175 392 A CA 1.119 53.168 52.037 0.020 0.000 0.627 392 A CB -0.606 18.407 19.000 0.022 0.000 0.815 392 A HN 0.393 nan 8.150 nan 0.000 0.443 393 L N -0.936 120.301 121.223 0.022 0.000 2.093 393 L HA -0.165 4.195 4.340 0.033 0.000 0.208 393 L C 2.635 179.518 176.870 0.021 0.000 1.085 393 L CA 1.655 56.509 54.840 0.023 0.000 0.755 393 L CB -0.541 41.531 42.059 0.022 0.000 0.904 393 L HN 0.440 nan 8.230 nan 0.000 0.435 394 E N 0.903 121.114 120.200 0.018 0.000 2.051 394 E HA -0.282 4.088 4.350 0.033 0.000 0.192 394 E C 2.009 178.619 176.600 0.017 0.000 0.991 394 E CA 1.665 58.075 56.400 0.017 0.000 0.799 394 E CB -0.061 29.648 29.700 0.014 0.000 0.748 394 E HN 0.416 nan 8.360 nan 0.000 0.449 395 E N -0.372 119.838 120.200 0.017 0.000 2.058 395 E HA -0.256 4.114 4.350 0.033 0.000 0.194 395 E C 1.966 178.578 176.600 0.020 0.000 0.997 395 E CA 1.293 57.703 56.400 0.017 0.000 0.801 395 E CB -0.318 29.392 29.700 0.017 0.000 0.746 395 E HN 0.326 nan 8.360 nan 0.000 0.450 396 A N 1.466 124.301 122.820 0.024 0.000 1.883 396 A HA -0.242 4.098 4.320 0.033 0.000 0.217 396 A C 2.240 179.840 177.584 0.027 0.000 1.186 396 A CA 1.786 53.840 52.037 0.028 0.000 0.624 396 A CB -0.686 18.333 19.000 0.032 0.000 0.822 396 A HN 0.271 nan 8.150 nan 0.000 0.444 397 R N -0.608 119.906 120.500 0.024 0.000 2.083 397 R HA -0.208 4.153 4.340 0.033 0.000 0.237 397 R C 2.445 178.759 176.300 0.023 0.000 1.137 397 R CA 2.048 58.163 56.100 0.024 0.000 0.951 397 R CB -0.301 30.012 30.300 0.021 0.000 0.851 397 R HN 0.723 nan 8.270 nan 0.000 0.434 398 Q N -0.610 119.203 119.800 0.020 0.000 2.119 398 Q HA -0.142 4.218 4.340 0.033 0.000 0.201 398 Q C 2.164 178.174 176.000 0.017 0.000 0.972 398 Q CA 1.448 57.262 55.803 0.018 0.000 0.847 398 Q CB 0.047 28.793 28.738 0.015 0.000 0.903 398 Q HN 0.321 nan 8.270 nan 0.000 0.433 399 R N -0.316 120.195 120.500 0.018 0.000 2.115 399 R HA -0.059 4.301 4.340 0.033 0.000 0.226 399 R C 2.264 178.577 176.300 0.021 0.000 1.100 399 R CA 0.813 56.922 56.100 0.015 0.000 0.980 399 R CB -0.116 30.193 30.300 0.016 0.000 0.875 399 R HN 0.065 nan 8.270 nan 0.000 0.445 400 V N 1.034 120.967 119.914 0.032 0.000 2.295 400 V HA -0.250 3.890 4.120 0.033 0.000 0.246 400 V C 2.432 178.552 176.094 0.043 0.000 1.049 400 V CA 2.047 64.375 62.300 0.046 0.000 1.024 400 V CB -0.723 31.127 31.823 0.045 0.000 0.648 400 V HN 0.403 nan 8.190 nan 0.000 0.447 401 A N 0.050 122.890 122.820 0.032 0.000 1.908 401 A HA -0.184 4.156 4.320 0.033 0.000 0.218 401 A C 2.428 180.027 177.584 0.026 0.000 1.181 401 A CA 2.256 54.311 52.037 0.030 0.000 0.627 401 A CB -0.850 18.168 19.000 0.029 0.000 0.818 401 A HN 0.604 nan 8.150 nan 0.000 0.445 402 A N -0.486 122.343 122.820 0.016 0.000 1.940 402 A HA -0.071 4.269 4.320 0.033 0.000 0.219 402 A C 2.173 179.749 177.584 -0.014 0.000 1.176 402 A CA 1.577 53.615 52.037 0.001 0.000 0.631 402 A CB -0.530 18.466 19.000 -0.007 0.000 0.814 402 A HN 0.492 nan 8.150 nan 0.000 0.446 403 L N -0.447 120.770 121.223 -0.011 0.000 2.109 403 L HA -0.104 4.256 4.340 0.033 0.000 0.207 403 L C 2.738 179.642 176.870 0.057 0.000 1.086 403 L CA 1.698 56.511 54.840 -0.045 0.000 0.760 403 L CB -0.458 41.596 42.059 -0.008 0.000 0.910 403 L HN 0.636 nan 8.230 nan 0.000 0.437 404 T N -4.403 110.197 114.554 0.078 0.000 3.100 404 T HA 0.136 4.506 4.350 0.033 0.000 0.253 404 T C 0.255 174.933 174.700 -0.036 0.000 1.118 404 T CA 0.275 62.376 62.100 0.001 0.000 1.058 404 T CB 0.144 68.946 68.868 -0.110 0.000 0.953 404 T HN 0.429 nan 8.240 nan 0.000 0.515 405 D N 0.000 120.423 120.400 0.039 0.000 6.856 405 D HA 0.000 4.660 4.640 0.033 0.000 0.175 405 D CA 0.000 54.045 54.000 0.075 0.000 0.868 405 D CB 0.000 40.878 40.800 0.129 0.000 0.688 405 D HN 0.000 nan 8.370 nan 0.000 0.683