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 3mq6_1_F DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNAPVRNR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.337 177.300 0.061 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 F N 0.756 120.697 119.950 -0.015 0.000 2.075 3 F HA -0.011 4.516 4.527 -0.000 0.000 0.297 3 F C 0.766 176.581 175.800 0.024 0.000 1.113 3 F CA 1.689 59.692 58.000 0.006 0.000 1.218 3 F CB -0.335 38.669 39.000 0.006 0.000 0.984 3 F HN 0.218 nan 8.300 nan 0.000 0.472 4 T N 1.207 115.790 114.554 0.048 0.000 2.832 4 T HA 0.050 4.400 4.350 -0.000 0.000 0.296 4 T C -0.889 173.811 174.700 0.001 0.000 0.968 4 T CA -0.225 61.861 62.100 -0.024 0.000 1.107 4 T CB 0.152 69.062 68.868 0.071 0.000 0.916 4 T HN 0.160 nan 8.240 nan 0.000 0.517 5 Y N 2.849 123.092 120.300 -0.096 0.000 2.712 5 Y HA 0.186 4.736 4.550 -0.000 0.000 0.333 5 Y C 0.698 176.581 175.900 -0.030 0.000 1.225 5 Y CA 0.629 58.691 58.100 -0.062 0.000 1.499 5 Y CB 0.436 38.856 38.460 -0.067 0.000 1.288 5 Y HN 0.585 nan 8.280 nan 0.000 0.575 6 S N 6.919 122.328 115.700 -0.484 0.000 2.756 6 S HA 0.215 4.685 4.470 -0.000 0.000 0.303 6 S C 0.434 174.868 174.600 -0.277 0.000 1.135 6 S CA -0.892 57.180 58.200 -0.213 0.000 1.066 6 S CB 0.517 63.625 63.200 -0.155 0.000 1.008 6 S HN 0.808 nan 8.310 nan 0.000 0.482 7 I N 4.678 125.273 120.570 0.041 0.000 2.194 7 I HA -0.096 4.074 4.170 -0.000 0.000 0.246 7 I C 1.938 178.061 176.117 0.011 0.000 1.093 7 I CA 1.993 63.371 61.300 0.129 0.000 1.355 7 I CB -0.224 37.865 38.000 0.148 0.000 1.046 7 I HN 0.721 nan 8.210 nan 0.000 0.413 8 E N 1.058 121.249 120.200 -0.014 0.000 2.047 8 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 8 E C 2.337 178.907 176.600 -0.050 0.000 0.987 8 E CA 1.343 57.731 56.400 -0.021 0.000 0.799 8 E CB -0.925 28.767 29.700 -0.014 0.000 0.752 8 E HN 0.615 nan 8.360 nan 0.000 0.449 9 A N 0.984 123.752 122.820 -0.087 0.000 1.948 9 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 9 A C 2.426 179.943 177.584 -0.111 0.000 1.177 9 A CA 2.227 54.202 52.037 -0.103 0.000 0.636 9 A CB -0.940 17.977 19.000 -0.138 0.000 0.815 9 A HN 0.252 nan 8.150 nan 0.000 0.449 10 T N -0.726 113.740 114.554 -0.148 0.000 2.904 10 T HA 0.020 4.370 4.350 -0.000 0.000 0.267 10 T C 2.477 177.159 174.700 -0.030 0.000 1.059 10 T CA 1.769 63.810 62.100 -0.098 0.000 1.137 10 T CB -0.318 68.500 68.868 -0.084 0.000 0.879 10 T HN 0.707 nan 8.240 nan 0.000 0.467 11 R N 2.038 122.526 120.500 -0.019 0.000 2.081 11 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 11 R C 1.842 178.135 176.300 -0.011 0.000 1.131 11 R CA 1.926 58.023 56.100 -0.004 0.000 0.960 11 R CB -1.640 28.660 30.300 0.001 0.000 0.856 11 R HN 0.644 nan 8.270 nan 0.000 0.436 12 N N -0.031 118.656 118.700 -0.021 0.000 2.571 12 N HA 0.108 4.848 4.740 -0.000 0.000 0.189 12 N C -0.396 175.103 175.510 -0.019 0.000 1.154 12 N CA -0.227 52.812 53.050 -0.019 0.000 0.907 12 N CB -0.058 38.415 38.487 -0.023 0.000 0.977 12 N HN 0.346 nan 8.380 nan 0.000 0.449 13 L N 1.203 122.414 121.223 -0.019 0.000 2.326 13 L HA 0.369 4.709 4.340 -0.000 0.000 0.278 13 L C 0.553 177.418 176.870 -0.009 0.000 1.092 13 L CA -0.856 53.974 54.840 -0.016 0.000 0.810 13 L CB 0.925 42.973 42.059 -0.018 0.000 1.153 13 L HN 0.010 nan 8.230 nan 0.000 0.439 14 A N 1.475 124.291 122.820 -0.007 0.000 2.466 14 A HA 0.174 4.494 4.320 -0.000 0.000 0.238 14 A C 1.409 178.992 177.584 -0.002 0.000 1.074 14 A CA 0.316 52.350 52.037 -0.004 0.000 0.774 14 A CB 0.206 19.203 19.000 -0.004 0.000 1.015 14 A HN 0.927 nan 8.150 nan 0.000 0.498 15 T N -1.535 113.019 114.554 -0.001 0.000 2.881 15 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 15 T C 1.462 176.163 174.700 0.002 0.000 1.068 15 T CA 2.010 64.111 62.100 0.001 0.000 1.131 15 T CB -0.984 67.885 68.868 0.001 0.000 0.871 15 T HN 1.115 nan 8.240 nan 0.000 0.479 16 T N -0.838 113.717 114.554 0.001 0.000 3.118 16 T HA 0.144 4.494 4.350 -0.000 0.000 0.260 16 T C 1.553 176.254 174.700 0.001 0.000 1.139 16 T CA 0.587 62.688 62.100 0.001 0.000 1.085 16 T CB -0.300 68.569 68.868 0.001 0.000 0.934 16 T HN 0.561 nan 8.240 nan 0.000 0.518 17 E N 0.166 120.366 120.200 -0.000 0.000 2.476 17 E HA 0.155 4.505 4.350 -0.000 0.000 0.199 17 E C 0.489 177.089 176.600 -0.000 0.000 1.021 17 E CA -0.353 56.046 56.400 -0.002 0.000 0.907 17 E CB 0.420 30.117 29.700 -0.006 0.000 0.974 17 E HN 0.427 nan 8.360 nan 0.000 0.489 18 R N 0.246 120.748 120.500 0.003 0.000 2.643 18 R HA 0.073 4.413 4.340 -0.000 0.000 0.270 18 R C 0.910 177.218 176.300 0.013 0.000 1.061 18 R CA -0.195 55.910 56.100 0.008 0.000 1.107 18 R CB 0.760 31.067 30.300 0.012 0.000 0.999 18 R HN 0.199 nan 8.270 nan 0.000 0.460 19 C N 1.774 121.086 119.300 0.020 0.000 2.435 19 C HA 0.044 4.504 4.460 -0.000 0.000 0.279 19 C C 1.110 176.115 174.990 0.023 0.000 1.321 19 C CA 0.160 59.193 59.018 0.025 0.000 1.752 19 C CB -0.297 27.466 27.740 0.038 0.000 1.959 19 C HN 0.489 nan 8.230 nan 0.000 0.500 20 I N 2.030 122.615 120.570 0.025 0.000 2.321 20 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 20 I C -0.319 175.806 176.117 0.014 0.000 0.998 20 I CA -0.298 61.013 61.300 0.018 0.000 1.227 20 I CB 0.530 38.541 38.000 0.018 0.000 1.368 20 I HN 0.262 nan 8.210 nan 0.000 0.466 21 Q N 4.162 123.968 119.800 0.011 0.000 2.331 21 Q HA 0.202 4.542 4.340 -0.000 0.000 0.257 21 Q C -0.473 175.530 176.000 0.006 0.000 0.957 21 Q CA -0.549 55.258 55.803 0.008 0.000 0.923 21 Q CB 1.869 30.611 28.738 0.007 0.000 1.212 21 Q HN 0.419 nan 8.270 nan 0.000 0.443 22 D N 3.105 123.507 120.400 0.004 0.000 2.325 22 D HA 0.125 4.765 4.640 -0.000 0.000 0.251 22 D C 0.476 176.776 176.300 0.001 0.000 1.196 22 D CA -0.315 53.685 54.000 0.001 0.000 0.866 22 D CB 0.440 41.239 40.800 -0.001 0.000 1.101 22 D HN 0.623 nan 8.370 nan 0.000 0.476 23 I N 0.682 121.253 120.570 0.001 0.000 3.856 23 I HA 0.312 4.482 4.170 -0.000 0.000 0.330 23 I C 1.309 177.426 176.117 0.000 0.000 1.546 23 I CA -0.707 60.594 61.300 0.002 0.000 1.132 23 I CB 0.380 38.383 38.000 0.005 0.000 1.157 23 I HN 0.059 nan 8.210 nan 0.000 0.440 24 R N 1.570 122.068 120.500 -0.004 0.000 2.115 24 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 24 R C 0.332 176.625 176.300 -0.012 0.000 1.111 24 R CA 1.027 57.122 56.100 -0.008 0.000 0.976 24 R CB -0.380 29.910 30.300 -0.016 0.000 0.870 24 R HN 0.549 nan 8.270 nan 0.000 0.445 25 N N -0.084 118.608 118.700 -0.012 0.000 2.738 25 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 25 N C -1.041 174.455 175.510 -0.023 0.000 1.047 25 N CA -0.023 53.019 53.050 -0.014 0.000 0.707 25 N CB -0.505 37.975 38.487 -0.010 0.000 0.937 25 N HN 0.287 nan 8.380 nan 0.000 0.545 26 A N 1.057 123.861 122.820 -0.027 0.000 2.354 26 A HA 0.466 4.786 4.320 -0.000 0.000 0.281 26 A C -1.554 176.007 177.584 -0.038 0.000 1.174 26 A CA -0.904 51.109 52.037 -0.040 0.000 0.828 26 A CB 0.250 19.224 19.000 -0.044 0.000 1.099 26 A HN 0.079 nan 8.150 nan 0.000 0.516 27 P HA 0.031 nan 4.420 nan 0.000 0.263 27 P C -0.250 177.027 177.300 -0.038 0.000 1.168 27 P CA 0.057 63.133 63.100 -0.040 0.000 0.759 27 P CB 0.379 32.049 31.700 -0.050 0.000 0.782 28 V N 5.617 125.513 119.914 -0.030 0.000 2.455 28 V HA 0.255 4.375 4.120 -0.000 0.000 0.273 28 V C 0.209 176.286 176.094 -0.028 0.000 1.045 28 V CA 0.138 62.422 62.300 -0.027 0.000 0.976 28 V CB -0.439 31.372 31.823 -0.020 0.000 0.993 28 V HN 0.467 nan 8.190 nan 0.000 0.475 29 R N 4.702 125.183 120.500 -0.031 0.000 2.740 29 R HA 0.405 4.745 4.340 -0.000 0.000 0.273 29 R C 0.498 176.782 176.300 -0.027 0.000 0.998 29 R CA -0.893 55.188 56.100 -0.031 0.000 0.900 29 R CB 1.453 31.730 30.300 -0.040 0.000 1.223 29 R HN 0.620 nan 8.270 nan 0.000 0.466 30 N N 1.139 119.825 118.700 -0.023 0.000 2.120 30 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 30 N C -0.031 175.465 175.510 -0.023 0.000 1.024 30 N CA 1.298 54.336 53.050 -0.020 0.000 0.852 30 N CB 0.251 38.729 38.487 -0.016 0.000 1.003 30 N HN 0.206 nan 8.380 nan 0.000 0.424 31 R N 0.438 120.921 120.500 -0.027 0.000 2.457 31 R HA 0.165 4.505 4.340 -0.000 0.000 0.284 31 R C 1.139 177.415 176.300 -0.040 0.000 1.024 31 R CA -0.167 55.915 56.100 -0.030 0.000 1.025 31 R CB 1.068 31.350 30.300 -0.029 0.000 1.063 31 R HN 0.110 nan 8.270 nan 0.000 0.493 32 S N -0.265 115.410 115.700 -0.041 0.000 2.575 32 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 32 S C 0.455 175.016 174.600 -0.066 0.000 0.966 32 S CA -0.401 57.769 58.200 -0.050 0.000 0.911 32 S CB 0.050 63.226 63.200 -0.040 0.000 0.780 32 S HN 0.535 nan 8.310 nan 0.000 0.514 33 T N 3.051 117.567 114.554 -0.065 0.000 2.933 33 T HA 0.051 4.401 4.350 -0.000 0.000 0.306 33 T C 0.839 175.456 174.700 -0.138 0.000 1.045 33 T CA 0.279 62.333 62.100 -0.077 0.000 1.143 33 T CB 0.706 69.539 68.868 -0.060 0.000 1.003 33 T HN 0.479 nan 8.240 nan 0.000 0.540 34 Q N 0.471 120.165 119.800 -0.176 0.000 2.431 34 Q HA 0.248 4.588 4.340 -0.000 0.000 0.244 34 Q C -0.423 175.122 176.000 -0.757 0.000 0.880 34 Q CA 0.481 56.023 55.803 -0.435 0.000 0.954 34 Q CB 0.683 29.165 28.738 -0.426 0.000 1.105 34 Q HN 0.636 nan 8.270 nan 0.000 0.558 35 F N 0.520 120.358 119.950 -0.187 0.000 2.576 35 F HA 0.413 4.940 4.527 -0.000 0.000 0.313 35 F C -0.250 175.492 175.800 -0.097 0.000 1.078 35 F CA -1.004 56.896 58.000 -0.166 0.000 0.921 35 F CB 1.824 40.707 39.000 -0.194 0.000 1.232 35 F HN -0.258 nan 8.300 nan 0.000 0.459 36 Q N 2.455 122.328 119.800 0.122 0.000 2.282 36 Q HA 0.492 4.832 4.340 -0.000 0.000 0.260 36 Q C -0.958 175.108 176.000 0.109 0.000 0.964 36 Q CA -0.830 55.020 55.803 0.079 0.000 0.880 36 Q CB 2.361 31.120 28.738 0.035 0.000 1.286 36 Q HN 0.591 nan 8.270 nan 0.000 0.445 37 L N 2.375 123.652 121.223 0.089 0.000 2.433 37 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 37 L C 0.202 177.111 176.870 0.064 0.000 1.120 37 L CA -0.403 54.491 54.840 0.089 0.000 0.879 37 L CB 0.268 42.373 42.059 0.076 0.000 1.232 37 L HN 0.615 nan 8.230 nan 0.000 0.454 38 A N 4.343 127.199 122.820 0.060 0.000 2.671 38 A HA 0.155 4.475 4.320 -0.000 0.000 0.306 38 A C 1.365 178.975 177.584 0.044 0.000 1.473 38 A CA -0.491 51.573 52.037 0.045 0.000 1.155 38 A CB 0.102 19.126 19.000 0.040 0.000 1.123 38 A HN 0.880 nan 8.150 nan 0.000 0.545 39 Q N 1.890 121.716 119.800 0.043 0.000 2.167 39 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 39 Q C 1.248 177.279 176.000 0.051 0.000 0.970 39 Q CA 1.814 57.647 55.803 0.049 0.000 0.855 39 Q CB -0.248 28.516 28.738 0.044 0.000 0.911 39 Q HN 0.852 nan 8.270 nan 0.000 0.438 40 Q N 0.457 120.280 119.800 0.039 0.000 2.079 40 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 40 Q C 1.830 177.860 176.000 0.051 0.000 0.974 40 Q CA 1.314 57.140 55.803 0.037 0.000 0.840 40 Q CB -0.049 28.702 28.738 0.021 0.000 0.898 40 Q HN 0.480 nan 8.270 nan 0.000 0.430 41 N N 0.650 119.379 118.700 0.049 0.000 2.166 41 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 41 N C 1.641 177.205 175.510 0.089 0.000 1.019 41 N CA 1.290 54.377 53.050 0.062 0.000 0.856 41 N CB -0.136 38.376 38.487 0.042 0.000 0.993 41 N HN 0.274 nan 8.380 nan 0.000 0.426 42 M N 0.066 119.711 119.600 0.074 0.000 2.175 42 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 42 M C 1.900 178.276 176.300 0.126 0.000 1.063 42 M CA 1.061 56.411 55.300 0.083 0.000 1.119 42 M CB -0.184 32.451 32.600 0.058 0.000 1.377 42 M HN 0.050 nan 8.290 nan 0.000 0.415 43 L N -0.433 120.872 121.223 0.137 0.000 2.056 43 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 43 L C 2.770 179.745 176.870 0.174 0.000 1.078 43 L CA 1.085 56.047 54.840 0.204 0.000 0.749 43 L CB -0.765 41.385 42.059 0.152 0.000 0.901 43 L HN 0.290 nan 8.230 nan 0.000 0.433 44 A N -1.127 121.765 122.820 0.121 0.000 1.968 44 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 44 A C 2.133 179.771 177.584 0.090 0.000 1.169 44 A CA 1.202 53.294 52.037 0.093 0.000 0.638 44 A CB -0.646 18.395 19.000 0.069 0.000 0.812 44 A HN 0.482 nan 8.150 nan 0.000 0.446 45 Y N 0.522 120.817 120.300 -0.009 0.000 2.243 45 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 45 Y C 2.512 178.356 175.900 -0.094 0.000 1.124 45 Y CA 2.157 60.234 58.100 -0.038 0.000 1.159 45 Y CB -0.037 38.402 38.460 -0.034 0.000 1.008 45 Y HN 0.281 nan 8.280 nan 0.000 0.527 46 T N -0.545 114.005 114.554 -0.006 0.000 2.976 46 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 46 T C 0.499 174.891 174.700 -0.512 0.000 1.051 46 T CA 1.017 62.924 62.100 -0.322 0.000 1.141 46 T CB -0.175 68.411 68.868 -0.470 0.000 0.881 46 T HN 0.184 nan 8.240 nan 0.000 0.461 47 F N 0.623 120.585 119.950 0.020 0.000 2.698 47 F HA 0.445 4.972 4.527 -0.000 0.000 0.304 47 F C 1.982 177.777 175.800 -0.009 0.000 1.108 47 F CA -1.208 56.799 58.000 0.011 0.000 1.263 47 F CB -0.404 38.610 39.000 0.023 0.000 1.013 47 F HN 0.121 nan 8.300 nan 0.000 0.532 48 G N 0.568 109.418 108.800 0.084 0.000 2.507 48 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.221 48 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.221 48 G C 1.160 176.080 174.900 0.033 0.000 1.119 48 G CA 1.186 46.308 45.100 0.037 0.000 0.751 48 G HN 0.476 nan 8.290 nan 0.000 0.574 49 E N -1.384 118.839 120.200 0.038 0.000 2.714 49 E HA 0.343 4.693 4.350 -0.000 0.000 0.219 49 E C -0.880 175.773 176.600 0.088 0.000 0.979 49 E CA -0.259 56.166 56.400 0.041 0.000 1.092 49 E CB 1.672 31.376 29.700 0.006 0.000 1.049 49 E HN 0.145 nan 8.360 nan 0.000 0.487 50 V N 2.761 122.771 119.914 0.159 0.000 2.482 50 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 50 V C -0.846 175.409 176.094 0.269 0.000 1.026 50 V CA -0.767 61.672 62.300 0.232 0.000 0.856 50 V CB 1.748 33.736 31.823 0.274 0.000 1.001 50 V HN 0.209 nan 8.190 nan 0.000 0.424 51 I N 6.911 127.595 120.570 0.190 0.000 2.306 51 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 51 I C -2.345 173.920 176.117 0.247 0.000 1.036 51 I CA -2.845 58.541 61.300 0.143 0.000 1.221 51 I CB 1.262 39.324 38.000 0.103 0.000 1.385 51 I HN 0.336 nan 8.210 nan 0.000 0.472 52 P HA 0.127 nan 4.420 nan 0.000 0.264 52 P C 0.995 178.457 177.300 0.270 0.000 1.183 52 P CA 0.764 64.006 63.100 0.238 0.000 0.763 52 P CB 0.611 32.453 31.700 0.237 0.000 0.807 53 G N 1.425 110.347 108.800 0.204 0.000 2.195 53 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 53 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 53 G C 0.345 175.180 174.900 -0.108 0.000 0.984 53 G CA -0.225 44.933 45.100 0.097 0.000 0.633 53 G HN 0.481 nan 8.290 nan 0.000 0.525 54 F N 0.696 120.756 119.950 0.182 0.000 2.859 54 F HA 0.689 5.216 4.527 -0.000 0.000 0.324 54 F C 1.246 177.117 175.800 0.119 0.000 1.158 54 F CA 0.360 58.462 58.000 0.171 0.000 1.147 54 F CB 0.578 39.670 39.000 0.153 0.000 1.137 54 F HN 0.450 nan 8.300 nan 0.000 0.516 55 A N -0.071 122.881 122.820 0.221 0.000 3.981 55 A HA 0.694 5.014 4.320 -0.000 0.000 0.153 55 A C 0.417 178.059 177.584 0.097 0.000 1.090 55 A CA 0.140 52.273 52.037 0.160 0.000 0.990 55 A CB -0.382 18.720 19.000 0.170 0.000 1.553 55 A HN 0.077 nan 8.150 nan 0.000 0.696 56 S N -0.667 115.082 115.700 0.082 0.000 2.593 56 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 56 S C 1.146 175.771 174.600 0.043 0.000 1.334 56 S CA 0.131 58.362 58.200 0.052 0.000 1.015 56 S CB 1.086 64.315 63.200 0.048 0.000 0.912 56 S HN 1.722 nan 8.310 nan 0.000 0.541 57 A N 2.964 125.796 122.820 0.020 0.000 1.908 57 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 57 A C 2.228 179.829 177.584 0.030 0.000 1.181 57 A CA 1.875 53.917 52.037 0.009 0.000 0.627 57 A CB -1.857 17.141 19.000 -0.003 0.000 0.818 57 A HN 1.208 nan 8.150 nan 0.000 0.445 58 G N -0.098 108.724 108.800 0.037 0.000 2.440 58 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 58 G C 1.530 176.472 174.900 0.069 0.000 1.154 58 G CA 1.161 46.289 45.100 0.046 0.000 0.767 58 G HN 0.493 nan 8.290 nan 0.000 0.552 59 I N 0.924 121.545 120.570 0.085 0.000 2.286 59 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 59 I C 2.373 178.572 176.117 0.136 0.000 1.104 59 I CA 0.701 62.077 61.300 0.125 0.000 1.397 59 I CB -0.234 37.856 38.000 0.151 0.000 1.072 59 I HN 0.062 nan 8.210 nan 0.000 0.417 60 N N 1.135 119.898 118.700 0.104 0.000 2.166 60 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 60 N C 1.647 177.206 175.510 0.082 0.000 1.019 60 N CA 1.608 54.712 53.050 0.090 0.000 0.856 60 N CB -0.525 37.988 38.487 0.044 0.000 0.993 60 N HN 0.392 nan 8.380 nan 0.000 0.426 61 G N -0.727 108.116 108.800 0.072 0.000 3.337 61 G HA2 0.180 4.140 3.960 -0.000 0.000 0.246 61 G HA3 0.180 4.140 3.960 -0.000 0.000 0.246 61 G C 0.307 175.258 174.900 0.084 0.000 1.131 61 G CA -0.409 44.731 45.100 0.068 0.000 0.773 61 G HN 0.140 nan 8.290 nan 0.000 0.544 62 M N 1.411 121.075 119.600 0.107 0.000 2.243 62 M HA 0.158 4.638 4.480 -0.000 0.000 0.341 62 M C -0.113 176.274 176.300 0.146 0.000 1.130 62 M CA -0.560 54.810 55.300 0.116 0.000 1.162 62 M CB 0.739 33.417 32.600 0.130 0.000 1.497 62 M HN 0.007 nan 8.290 nan 0.000 0.456 63 D N 2.944 123.419 120.400 0.124 0.000 2.581 63 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 63 D C 0.409 176.836 176.300 0.212 0.000 1.145 63 D CA 0.555 54.638 54.000 0.139 0.000 0.866 63 D CB 0.407 41.263 40.800 0.093 0.000 1.151 63 D HN 0.603 nan 8.370 nan 0.000 0.500 64 Y N 5.488 125.831 120.300 0.071 0.000 2.207 64 Y HA -0.212 4.338 4.550 -0.000 0.000 0.287 64 Y C 2.179 178.129 175.900 0.085 0.000 1.156 64 Y CA 1.569 59.725 58.100 0.093 0.000 1.182 64 Y CB -0.027 38.494 38.460 0.101 0.000 0.979 64 Y HN 0.503 nan 8.280 nan 0.000 0.521 65 R N -0.212 120.327 120.500 0.064 0.000 2.133 65 R HA -0.212 4.127 4.340 -0.000 0.000 0.247 65 R C 1.685 177.969 176.300 -0.026 0.000 1.151 65 R CA 1.725 57.799 56.100 -0.043 0.000 0.971 65 R CB -0.329 29.961 30.300 -0.017 0.000 0.866 65 R HN 0.373 nan 8.270 nan 0.000 0.447 66 D N -0.375 120.046 120.400 0.035 0.000 2.194 66 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 66 D C 1.979 178.320 176.300 0.069 0.000 0.964 66 D CA 0.724 54.751 54.000 0.045 0.000 0.846 66 D CB -0.070 40.766 40.800 0.059 0.000 0.962 66 D HN 0.006 nan 8.370 nan 0.000 0.490 67 V N 1.683 121.664 119.914 0.111 0.000 2.261 67 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 67 V C 2.393 178.605 176.094 0.197 0.000 1.047 67 V CA 1.045 63.465 62.300 0.200 0.000 1.015 67 V CB -0.239 31.759 31.823 0.291 0.000 0.642 67 V HN 0.174 nan 8.190 nan 0.000 0.446 68 I N 1.180 121.742 120.570 -0.014 0.000 2.493 68 I HA -0.114 4.056 4.170 -0.000 0.000 0.254 68 I C 2.475 178.618 176.117 0.043 0.000 1.160 68 I CA 1.826 63.115 61.300 -0.020 0.000 1.445 68 I CB -1.819 36.058 38.000 -0.206 0.000 1.086 68 I HN 0.411 nan 8.210 nan 0.000 0.433 69 G N 0.242 109.051 108.800 0.015 0.000 2.572 69 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 69 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 69 G C 1.811 176.728 174.900 0.028 0.000 1.133 69 G CA 0.180 45.289 45.100 0.015 0.000 0.791 69 G HN 0.202 nan 8.290 nan 0.000 0.538 70 R N 1.475 121.997 120.500 0.037 0.000 2.073 70 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 70 R C -0.095 176.183 176.300 -0.036 0.000 1.134 70 R CA 1.304 57.397 56.100 -0.013 0.000 0.952 70 R CB -1.297 28.968 30.300 -0.060 0.000 0.850 70 R HN 0.275 nan 8.270 nan 0.000 0.433 71 P HA -0.149 nan 4.420 nan 0.000 0.215 71 P C 1.302 178.609 177.300 0.011 0.000 1.157 71 P CA 1.190 64.283 63.100 -0.012 0.000 0.874 71 P CB -0.040 31.702 31.700 0.070 0.000 0.790 72 V N -0.178 119.754 119.914 0.029 0.000 2.515 72 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 72 V C 2.480 178.583 176.094 0.016 0.000 1.058 72 V CA 1.754 64.072 62.300 0.031 0.000 1.064 72 V CB -1.034 30.813 31.823 0.040 0.000 0.675 72 V HN 0.209 nan 8.190 nan 0.000 0.461 73 E N 0.214 120.417 120.200 0.004 0.000 2.072 73 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 73 E C 2.035 178.617 176.600 -0.030 0.000 0.985 73 E CA 1.355 57.751 56.400 -0.007 0.000 0.801 73 E CB -0.030 29.667 29.700 -0.005 0.000 0.750 73 E HN 0.573 nan 8.360 nan 0.000 0.452 74 N N 0.630 119.311 118.700 -0.032 0.000 2.120 74 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 74 N C 1.610 177.047 175.510 -0.121 0.000 1.024 74 N CA 1.381 54.397 53.050 -0.056 0.000 0.852 74 N CB -0.479 38.008 38.487 -0.000 0.000 1.003 74 N HN 0.248 nan 8.380 nan 0.000 0.424 75 A N 0.554 123.319 122.820 -0.090 0.000 1.898 75 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 75 A C 2.476 179.985 177.584 -0.124 0.000 1.181 75 A CA 1.249 53.233 52.037 -0.088 0.000 0.620 75 A CB -0.736 18.260 19.000 -0.006 0.000 0.819 75 A HN 0.102 nan 8.150 nan 0.000 0.442 76 V N -0.356 119.505 119.914 -0.088 0.000 2.343 76 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 76 V C 2.716 178.637 176.094 -0.288 0.000 1.051 76 V CA 2.470 64.670 62.300 -0.167 0.000 1.036 76 V CB -1.305 30.516 31.823 -0.004 0.000 0.654 76 V HN 0.585 nan 8.190 nan 0.000 0.451 77 T N -0.657 113.793 114.554 -0.174 0.000 2.746 77 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 77 T C 1.903 176.494 174.700 -0.180 0.000 1.039 77 T CA 1.803 63.808 62.100 -0.159 0.000 1.142 77 T CB -0.203 68.598 68.868 -0.112 0.000 0.866 77 T HN 0.637 nan 8.240 nan 0.000 0.444 78 E N 0.322 120.418 120.200 -0.173 0.000 2.085 78 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 78 E C 2.432 179.008 176.600 -0.039 0.000 0.994 78 E CA 1.234 57.596 56.400 -0.063 0.000 0.801 78 E CB -0.423 29.244 29.700 -0.055 0.000 0.743 78 E HN 0.516 nan 8.360 nan 0.000 0.453 79 G N 0.197 108.770 108.800 -0.378 0.000 2.421 79 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.216 79 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.216 79 G C 1.744 176.225 174.900 -0.697 0.000 1.171 79 G CA 1.686 46.288 45.100 -0.829 0.000 0.775 79 G HN 0.482 nan 8.290 nan 0.000 0.543 80 T N -1.903 112.261 114.554 -0.649 0.000 2.915 80 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 80 T C 2.051 176.651 174.700 -0.167 0.000 1.071 80 T CA 1.633 63.564 62.100 -0.281 0.000 1.132 80 T CB -0.420 68.340 68.868 -0.180 0.000 0.878 80 T HN 0.453 nan 8.240 nan 0.000 0.479 81 H N 0.493 119.389 119.070 -0.290 0.000 2.321 81 H HA 0.068 4.624 4.556 -0.000 0.000 0.300 81 H C 1.478 176.512 175.328 -0.490 0.000 1.087 81 H CA 1.675 57.485 56.048 -0.397 0.000 1.319 81 H CB -0.494 28.949 29.762 -0.532 0.000 1.379 81 H HN 0.438 nan 8.280 nan 0.000 0.501 82 F N -1.549 118.185 119.950 -0.360 0.000 2.473 82 F HA 0.111 4.638 4.527 -0.000 0.000 0.294 82 F C 0.976 176.289 175.800 -0.812 0.000 1.103 82 F CA 0.463 58.050 58.000 -0.689 0.000 1.442 82 F CB 0.242 38.723 39.000 -0.866 0.000 1.097 82 F HN 0.135 nan 8.300 nan 0.000 0.547 83 F N -1.599 118.391 119.950 0.067 0.000 2.746 83 F HA 0.459 4.986 4.527 -0.000 0.000 0.320 83 F C 1.536 177.364 175.800 0.046 0.000 1.097 83 F CA 0.278 58.337 58.000 0.098 0.000 1.195 83 F CB -0.790 38.303 39.000 0.156 0.000 1.056 83 F HN -0.188 nan 8.300 nan 0.000 0.562 84 R N 1.380 121.929 120.500 0.081 0.000 3.772 84 R HA -0.383 3.957 4.340 -0.000 0.000 0.480 84 R C 1.170 177.537 176.300 0.111 0.000 0.241 84 R CA 2.436 58.562 56.100 0.043 0.000 1.508 84 R CB -2.396 27.908 30.300 0.007 0.000 0.956 84 R HN 0.507 nan 8.270 nan 0.000 0.583 85 D N -0.075 120.380 120.400 0.091 0.000 2.363 85 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 85 D C 0.725 177.097 176.300 0.121 0.000 1.020 85 D CA 0.785 54.841 54.000 0.093 0.000 0.892 85 D CB 0.326 41.161 40.800 0.060 0.000 0.900 85 D HN 0.624 nan 8.370 nan 0.000 0.531 86 D N -0.463 120.043 120.400 0.178 0.000 2.323 86 D HA 0.004 4.644 4.640 -0.000 0.000 0.209 86 D C -0.233 176.174 176.300 0.178 0.000 0.973 86 D CA 0.021 54.154 54.000 0.222 0.000 0.874 86 D CB -0.174 40.825 40.800 0.331 0.000 0.930 86 D HN 0.232 nan 8.370 nan 0.000 0.521 87 F N 1.661 121.556 119.950 -0.092 0.000 2.502 87 F HA 0.395 4.922 4.527 -0.000 0.000 0.371 87 F C 0.547 176.220 175.800 -0.213 0.000 1.083 87 F CA -0.151 57.603 58.000 -0.411 0.000 1.174 87 F CB 0.111 38.926 39.000 -0.308 0.000 1.096 87 F HN -0.213 nan 8.300 nan 0.000 0.545 88 R N 5.049 125.043 120.500 -0.843 0.000 2.522 88 R HA 0.704 5.043 4.340 -0.000 0.000 0.283 88 R C -2.074 173.890 176.300 -0.561 0.000 1.074 88 R CA -0.285 55.495 56.100 -0.533 0.000 0.925 88 R CB 0.576 30.779 30.300 -0.161 0.000 1.205 88 R HN 1.183 nan 8.270 nan 0.000 0.436 89 V N -0.727 118.884 119.914 -0.506 0.000 2.656 89 V HA 0.631 4.751 4.120 -0.000 0.000 0.307 89 V C -0.340 175.675 176.094 -0.131 0.000 1.051 89 V CA -1.120 61.017 62.300 -0.271 0.000 0.893 89 V CB 2.240 33.918 31.823 -0.241 0.000 0.999 89 V HN 0.897 nan 8.190 nan 0.000 0.426 90 D N 3.232 123.586 120.400 -0.077 0.000 2.443 90 D HA 0.043 4.683 4.640 -0.000 0.000 0.239 90 D C 1.538 177.821 176.300 -0.029 0.000 1.136 90 D CA 0.910 54.883 54.000 -0.045 0.000 0.879 90 D CB 2.013 42.794 40.800 -0.032 0.000 1.195 90 D HN 0.990 nan 8.370 nan 0.000 0.443 91 S N 3.382 119.070 115.700 -0.020 0.000 2.420 91 S HA -0.217 4.252 4.470 -0.000 0.000 0.237 91 S C 1.319 175.918 174.600 -0.002 0.000 1.023 91 S CA 0.790 58.986 58.200 -0.008 0.000 0.991 91 S CB -0.068 63.129 63.200 -0.006 0.000 0.792 91 S HN 0.487 nan 8.310 nan 0.000 0.488 92 N N 2.377 121.075 118.700 -0.003 0.000 2.270 92 N HA 0.153 4.893 4.740 -0.000 0.000 0.181 92 N C 1.925 177.439 175.510 0.007 0.000 1.016 92 N CA 1.237 54.289 53.050 0.003 0.000 0.870 92 N CB -0.852 37.635 38.487 0.001 0.000 0.979 92 N HN 0.609 nan 8.380 nan 0.000 0.431 93 A N 1.735 124.557 122.820 0.003 0.000 1.858 93 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 93 A C 2.116 179.713 177.584 0.022 0.000 1.190 93 A CA 1.349 53.392 52.037 0.011 0.000 0.617 93 A CB -0.389 18.614 19.000 0.006 0.000 0.827 93 A HN 0.219 nan 8.150 nan 0.000 0.443 94 K N -0.225 120.187 120.400 0.020 0.000 2.063 94 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 94 K C 2.310 178.924 176.600 0.023 0.000 1.048 94 K CA 1.177 57.480 56.287 0.026 0.000 0.928 94 K CB -0.368 32.146 32.500 0.023 0.000 0.713 94 K HN 0.459 nan 8.250 nan 0.000 0.442 95 A N 2.132 124.963 122.820 0.018 0.000 1.858 95 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 95 A C 2.148 179.749 177.584 0.028 0.000 1.190 95 A CA 1.514 53.562 52.037 0.018 0.000 0.617 95 A CB -0.398 18.611 19.000 0.015 0.000 0.827 95 A HN 0.096 nan 8.150 nan 0.000 0.443 96 K N -0.012 120.406 120.400 0.029 0.000 2.026 96 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 96 K C 1.961 178.586 176.600 0.041 0.000 1.048 96 K CA 1.902 58.210 56.287 0.035 0.000 0.929 96 K CB -0.511 32.007 32.500 0.029 0.000 0.713 96 K HN 0.278 nan 8.250 nan 0.000 0.439 97 V N 1.319 121.256 119.914 0.040 0.000 2.323 97 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 97 V C 2.581 178.707 176.094 0.053 0.000 1.041 97 V CA 1.728 64.056 62.300 0.046 0.000 1.025 97 V CB -0.778 31.073 31.823 0.048 0.000 0.656 97 V HN 0.408 nan 8.190 nan 0.000 0.451 98 A N 0.694 123.542 122.820 0.047 0.000 1.917 98 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 98 A C 2.393 180.022 177.584 0.074 0.000 1.182 98 A CA 2.220 54.285 52.037 0.047 0.000 0.633 98 A CB -1.259 17.750 19.000 0.016 0.000 0.819 98 A HN 0.536 nan 8.150 nan 0.000 0.448 99 G N -0.486 108.360 108.800 0.077 0.000 2.433 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 99 G C 1.169 176.144 174.900 0.125 0.000 1.186 99 G CA 1.210 46.386 45.100 0.125 0.000 0.779 99 G HN 0.448 nan 8.290 nan 0.000 0.543 100 D N 0.368 120.810 120.400 0.070 0.000 2.144 100 D HA -0.055 4.585 4.640 -0.000 0.000 0.199 100 D C 2.491 178.790 176.300 -0.002 0.000 0.984 100 D CA 0.397 54.414 54.000 0.028 0.000 0.834 100 D CB -0.116 40.698 40.800 0.022 0.000 0.955 100 D HN 0.360 nan 8.370 nan 0.000 0.465 101 I N -0.069 120.522 120.570 0.036 0.000 2.202 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 101 I C 2.126 178.240 176.117 -0.006 0.000 1.091 101 I CA 0.470 61.789 61.300 0.031 0.000 1.368 101 I CB -0.188 37.868 38.000 0.093 0.000 1.058 101 I HN -0.054 nan 8.210 nan 0.000 0.410 102 F N 2.038 121.910 119.950 -0.130 0.000 2.087 102 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 102 F C 2.508 178.108 175.800 -0.334 0.000 1.100 102 F CA 2.185 60.068 58.000 -0.194 0.000 1.226 102 F CB -0.528 38.409 39.000 -0.106 0.000 0.983 102 F HN 0.118 nan 8.300 nan 0.000 0.479 103 E N 0.313 120.250 120.200 -0.439 0.000 2.046 103 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 103 E C 2.458 178.630 176.600 -0.713 0.000 0.982 103 E CA 1.644 57.542 56.400 -0.837 0.000 0.800 103 E CB -0.337 29.172 29.700 -0.319 0.000 0.756 103 E HN 0.535 nan 8.360 nan 0.000 0.449 104 I N 0.770 121.118 120.570 -0.370 0.000 2.226 104 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 104 I C 2.500 178.429 176.117 -0.314 0.000 1.100 104 I CA 0.691 61.824 61.300 -0.279 0.000 1.374 104 I CB -0.154 37.751 38.000 -0.158 0.000 1.057 104 I HN 0.036 nan 8.210 nan 0.000 0.413 105 V N 0.047 119.766 119.914 -0.325 0.000 2.295 105 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 105 V C 2.519 178.438 176.094 -0.291 0.000 1.049 105 V CA 2.155 64.249 62.300 -0.344 0.000 1.024 105 V CB -0.625 30.953 31.823 -0.408 0.000 0.648 105 V HN 0.366 nan 8.190 nan 0.000 0.447 106 S N 0.145 115.592 115.700 -0.422 0.000 2.382 106 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 106 S C 2.210 176.608 174.600 -0.337 0.000 1.027 106 S CA 1.709 59.679 58.200 -0.383 0.000 0.991 106 S CB -0.298 62.415 63.200 -0.811 0.000 0.823 106 S HN 0.627 nan 8.310 nan 0.000 0.469 107 S N 1.597 117.026 115.700 -0.453 0.000 2.402 107 S HA 0.007 4.477 4.470 -0.000 0.000 0.229 107 S C 2.200 176.756 174.600 -0.075 0.000 1.021 107 S CA 0.883 58.955 58.200 -0.213 0.000 0.974 107 S CB -0.391 62.690 63.200 -0.199 0.000 0.800 107 S HN 0.610 nan 8.310 nan 0.000 0.484 108 A N 1.199 123.946 122.820 -0.122 0.000 1.929 108 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 108 A C 2.302 179.887 177.584 0.001 0.000 1.176 108 A CA 1.133 53.130 52.037 -0.067 0.000 0.628 108 A CB -0.823 18.083 19.000 -0.156 0.000 0.816 108 A HN 0.324 nan 8.150 nan 0.000 0.444 109 V N 0.172 120.082 119.914 -0.007 0.000 2.282 109 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 109 V C 2.645 178.809 176.094 0.116 0.000 1.057 109 V CA 2.512 64.874 62.300 0.103 0.000 1.032 109 V CB -0.796 31.098 31.823 0.119 0.000 0.645 109 V HN 0.599 nan 8.190 nan 0.000 0.447 110 M N -1.376 118.251 119.600 0.045 0.000 2.229 110 M HA -0.170 4.310 4.480 -0.000 0.000 0.264 110 M C 2.130 178.541 176.300 0.184 0.000 1.063 110 M CA 1.787 57.112 55.300 0.041 0.000 1.114 110 M CB -0.430 31.965 32.600 -0.342 0.000 1.387 110 M HN 0.623 nan 8.290 nan 0.000 0.420 111 W N 2.147 123.431 121.300 -0.027 0.000 2.335 111 W HA -0.225 4.435 4.660 -0.000 0.000 0.311 111 W C 1.536 178.037 176.519 -0.030 0.000 1.213 111 W CA 1.781 59.127 57.345 0.002 0.000 1.274 111 W CB -0.575 28.860 29.460 -0.043 0.000 1.148 111 W HN 0.271 nan 8.180 nan 0.000 0.498 112 N N 0.272 118.993 118.700 0.034 0.000 2.244 112 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 112 N C 1.794 177.220 175.510 -0.139 0.000 1.016 112 N CA 1.959 54.822 53.050 -0.311 0.000 0.866 112 N CB -1.124 36.676 38.487 -1.145 0.000 0.980 112 N HN 0.079 nan 8.380 nan 0.000 0.430 113 C N 0.516 119.849 119.300 0.055 0.000 2.429 113 C HA 0.004 4.464 4.460 -0.000 0.000 0.277 113 C C 2.801 177.901 174.990 0.183 0.000 1.262 113 C CA 0.658 59.727 59.018 0.085 0.000 1.733 113 C CB -1.276 26.250 27.740 -0.357 0.000 2.010 113 C HN 0.478 nan 8.230 nan 0.000 0.483 114 A N 0.520 123.402 122.820 0.104 0.000 1.933 114 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 114 A C 2.353 180.009 177.584 0.120 0.000 1.175 114 A CA 2.005 54.091 52.037 0.081 0.000 0.628 114 A CB -0.807 18.185 19.000 -0.014 0.000 0.814 114 A HN 0.571 nan 8.150 nan 0.000 0.444 115 A N -0.337 122.474 122.820 -0.016 0.000 1.898 115 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 115 A C 2.239 179.904 177.584 0.135 0.000 1.181 115 A CA 1.695 53.733 52.037 0.001 0.000 0.620 115 A CB -0.471 18.482 19.000 -0.077 0.000 0.819 115 A HN 0.539 nan 8.150 nan 0.000 0.442 116 R N -1.246 119.380 120.500 0.209 0.000 2.073 116 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 116 R C 2.191 178.733 176.300 0.404 0.000 1.134 116 R CA 1.738 57.978 56.100 0.232 0.000 0.952 116 R CB -0.448 29.987 30.300 0.225 0.000 0.850 116 R HN 0.809 nan 8.270 nan 0.000 0.433 117 W N 1.921 123.462 121.300 0.402 0.000 2.318 117 W HA -0.258 4.402 4.660 -0.000 0.000 0.313 117 W C 1.136 177.756 176.519 0.167 0.000 1.221 117 W CA 1.772 59.317 57.345 0.332 0.000 1.266 117 W CB -0.568 29.027 29.460 0.225 0.000 1.150 117 W HN 0.194 nan 8.180 nan 0.000 0.496 118 N N 0.320 119.201 118.700 0.301 0.000 2.120 118 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 118 N C 1.971 177.503 175.510 0.037 0.000 1.024 118 N CA 1.882 55.018 53.050 0.142 0.000 0.852 118 N CB -1.065 37.530 38.487 0.179 0.000 1.003 118 N HN 0.060 nan 8.380 nan 0.000 0.424 119 S N 0.573 116.320 115.700 0.077 0.000 2.370 119 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 119 S C 1.836 176.446 174.600 0.017 0.000 1.033 119 S CA 0.691 58.923 58.200 0.053 0.000 1.011 119 S CB -0.310 62.929 63.200 0.066 0.000 0.852 119 S HN 0.243 nan 8.310 nan 0.000 0.457 120 L N 1.752 122.982 121.223 0.013 0.000 1.994 120 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 120 L C 2.226 178.981 176.870 -0.192 0.000 1.071 120 L CA 1.982 56.784 54.840 -0.063 0.000 0.745 120 L CB -0.719 41.282 42.059 -0.096 0.000 0.892 120 L HN 0.291 nan 8.230 nan 0.000 0.431 121 M N -0.388 119.022 119.600 -0.318 0.000 2.202 121 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 121 M C 2.029 178.248 176.300 -0.135 0.000 1.063 121 M CA 1.805 56.927 55.300 -0.297 0.000 1.097 121 M CB -1.212 31.190 32.600 -0.329 0.000 1.382 121 M HN 0.436 nan 8.290 nan 0.000 0.413 122 V N -3.148 116.721 119.914 -0.075 0.000 3.649 122 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 122 V C 1.215 177.292 176.094 -0.029 0.000 1.281 122 V CA 0.669 62.950 62.300 -0.032 0.000 1.143 122 V CB -0.728 31.098 31.823 0.006 0.000 0.892 122 V HN 0.623 nan 8.190 nan 0.000 0.441 123 G N 0.645 109.418 108.800 -0.045 0.000 2.131 123 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.223 123 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.223 123 G C 0.202 175.095 174.900 -0.012 0.000 0.990 123 G CA 0.322 45.402 45.100 -0.033 0.000 0.671 123 G HN 0.602 nan 8.290 nan 0.000 0.521 124 E N 0.180 120.380 120.200 -0.001 0.000 2.444 124 E HA 0.443 4.793 4.350 -0.000 0.000 0.191 124 E C 1.371 177.987 176.600 0.028 0.000 1.041 124 E CA 0.292 56.700 56.400 0.014 0.000 0.883 124 E CB 0.368 30.080 29.700 0.019 0.000 1.024 124 E HN 1.537 nan 8.360 nan 0.000 0.470 125 G N 1.548 110.370 108.800 0.036 0.000 2.781 125 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.683 125 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.683 125 G C -1.110 173.889 174.900 0.166 0.000 1.390 125 G CA -0.555 44.592 45.100 0.078 0.000 0.850 125 G HN 0.277 nan 8.290 nan 0.000 0.557 126 W N 2.855 124.120 121.300 -0.057 0.000 2.331 126 W HA 0.570 5.230 4.660 -0.000 0.000 0.306 126 W C 0.657 177.168 176.519 -0.012 0.000 1.162 126 W CA -0.961 56.352 57.345 -0.052 0.000 1.232 126 W CB 0.611 30.024 29.460 -0.079 0.000 1.235 126 W HN 0.700 nan 8.180 nan 0.000 0.479 127 R N 1.909 122.159 120.500 -0.416 0.000 2.707 127 R HA 0.053 4.393 4.340 -0.000 0.000 0.270 127 R C 1.170 177.179 176.300 -0.485 0.000 1.083 127 R CA 0.548 56.437 56.100 -0.352 0.000 1.182 127 R CB 0.903 31.048 30.300 -0.259 0.000 1.084 127 R HN 0.561 nan 8.270 nan 0.000 0.528 128 S N -0.515 115.048 115.700 -0.229 0.000 2.687 128 S HA 0.084 4.554 4.470 -0.000 0.000 0.247 128 S C 0.099 174.629 174.600 -0.116 0.000 1.050 128 S CA -0.495 57.609 58.200 -0.159 0.000 1.063 128 S CB 0.606 63.765 63.200 -0.068 0.000 1.039 128 S HN 0.539 nan 8.310 nan 0.000 0.580 129 Q N 2.367 122.117 119.800 -0.082 0.000 2.401 129 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 129 Q C -2.738 173.273 176.000 0.018 0.000 1.034 129 Q CA -1.701 54.079 55.803 -0.039 0.000 0.737 129 Q CB 1.737 30.470 28.738 -0.007 0.000 1.227 129 Q HN 0.301 nan 8.270 nan 0.000 0.488 130 P HA 0.238 nan 4.420 nan 0.000 0.293 130 P C -0.720 176.396 177.300 -0.308 0.000 1.304 130 P CA -0.678 62.305 63.100 -0.194 0.000 0.767 130 P CB 0.787 32.312 31.700 -0.292 0.000 1.247 131 R N 0.182 120.455 120.500 -0.377 0.000 2.210 131 R HA 0.367 4.707 4.340 -0.000 0.000 0.338 131 R C -0.794 175.231 176.300 -0.458 0.000 1.062 131 R CA -0.026 55.901 56.100 -0.289 0.000 0.902 131 R CB -0.092 30.118 30.300 -0.150 0.000 1.050 131 R HN 0.475 nan 8.270 nan 0.000 0.461 132 Y N 0.107 120.454 120.300 0.079 0.000 2.468 132 Y HA 0.159 4.709 4.550 -0.000 0.000 0.342 132 Y C 0.692 176.782 175.900 0.317 0.000 1.021 132 Y CA -0.798 57.413 58.100 0.185 0.000 1.079 132 Y CB 2.025 40.593 38.460 0.179 0.000 1.226 132 Y HN 0.446 nan 8.280 nan 0.000 0.460 133 S N 2.816 118.706 115.700 0.318 0.000 2.575 133 S HA -0.019 4.451 4.470 -0.000 0.000 0.295 133 S C 0.262 174.790 174.600 -0.120 0.000 1.267 133 S CA -0.362 57.908 58.200 0.117 0.000 1.074 133 S CB -0.032 63.207 63.200 0.066 0.000 0.829 133 S HN 0.668 nan 8.310 nan 0.000 0.497 134 R N 5.036 125.326 120.500 -0.351 0.000 2.401 134 R HA 0.225 4.565 4.340 -0.000 0.000 0.299 134 R C -2.440 173.406 176.300 -0.756 0.000 1.064 134 R CA -1.269 54.179 56.100 -1.086 0.000 1.000 134 R CB 0.108 29.997 30.300 -0.684 0.000 0.973 134 R HN 0.379 nan 8.270 nan 0.000 0.438 135 P HA 0.041 nan 4.420 nan 0.000 0.271 135 P C 0.030 177.126 177.300 -0.340 0.000 1.216 135 P CA -0.104 62.724 63.100 -0.453 0.000 0.776 135 P CB 1.170 32.645 31.700 -0.374 0.000 0.881 136 T N -0.688 113.749 114.554 -0.195 0.000 3.081 136 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 136 T C 0.684 175.308 174.700 -0.127 0.000 1.100 136 T CA -0.149 61.859 62.100 -0.154 0.000 1.038 136 T CB -0.316 68.489 68.868 -0.105 0.000 0.962 136 T HN 0.117 nan 8.240 nan 0.000 0.516 137 L N 3.224 124.382 121.223 -0.109 0.000 2.456 137 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 137 L C 0.547 177.337 176.870 -0.134 0.000 1.189 137 L CA -0.171 54.624 54.840 -0.074 0.000 0.846 137 L CB 0.708 42.788 42.059 0.035 0.000 1.111 137 L HN 0.224 nan 8.230 nan 0.000 0.475 138 S N 6.095 121.736 115.700 -0.098 0.000 2.515 138 S HA 0.269 4.739 4.470 -0.000 0.000 0.285 138 S C -2.221 172.298 174.600 -0.135 0.000 1.265 138 S CA -1.001 57.135 58.200 -0.107 0.000 1.079 138 S CB -0.060 63.096 63.200 -0.072 0.000 0.877 138 S HN 0.557 nan 8.310 nan 0.000 0.493 139 P HA 0.224 nan 4.420 nan 0.000 0.268 139 P C -1.015 176.210 177.300 -0.125 0.000 1.204 139 P CA 0.002 62.985 63.100 -0.195 0.000 0.768 139 P CB 0.928 32.520 31.700 -0.180 0.000 0.842 140 S N 3.131 118.761 115.700 -0.118 0.000 2.535 140 S HA 0.494 4.964 4.470 -0.000 0.000 0.272 140 S C -2.412 172.157 174.600 -0.052 0.000 1.149 140 S CA -1.429 56.731 58.200 -0.066 0.000 0.888 140 S CB 1.261 64.436 63.200 -0.042 0.000 1.110 140 S HN 0.058 nan 8.310 nan 0.000 0.463 141 P HA 0.081 nan 4.420 nan 0.000 0.226 141 P C 0.814 178.116 177.300 0.003 0.000 1.153 141 P CA 0.601 63.694 63.100 -0.011 0.000 0.777 141 P CB 0.020 31.720 31.700 0.000 0.000 0.794 142 R N -0.389 120.110 120.500 -0.002 0.000 2.339 142 R HA 0.079 4.419 4.340 -0.000 0.000 0.199 142 R C 1.349 177.663 176.300 0.024 0.000 1.018 142 R CA 0.489 56.590 56.100 0.002 0.000 1.036 142 R CB -0.222 30.074 30.300 -0.007 0.000 0.899 142 R HN 0.225 nan 8.270 nan 0.000 0.473 143 R N 0.139 120.670 120.500 0.053 0.000 2.546 143 R HA 0.118 4.458 4.340 -0.000 0.000 0.320 143 R C -0.068 176.395 176.300 0.272 0.000 1.021 143 R CA -0.133 56.052 56.100 0.142 0.000 1.088 143 R CB 0.583 30.981 30.300 0.164 0.000 1.278 143 R HN 0.180 nan 8.270 nan 0.000 0.557 144 Q N 0.914 120.808 119.800 0.156 0.000 2.421 144 Q HA 0.234 4.574 4.340 -0.000 0.000 0.255 144 Q C -0.121 175.936 176.000 0.094 0.000 1.013 144 Q CA -0.033 55.877 55.803 0.178 0.000 0.895 144 Q CB 1.447 30.225 28.738 0.067 0.000 1.271 144 Q HN 0.030 nan 8.270 nan 0.000 0.460 145 V N -2.409 117.542 119.914 0.061 0.000 3.040 145 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 145 V C -1.111 174.895 176.094 -0.147 0.000 1.115 145 V CA -1.176 61.089 62.300 -0.058 0.000 0.998 145 V CB 1.794 33.573 31.823 -0.073 0.000 1.042 145 V HN 0.791 nan 8.190 nan 0.000 0.433 146 A N 1.841 124.541 122.820 -0.200 0.000 2.331 146 A HA 0.830 5.150 4.320 -0.000 0.000 0.320 146 A C -0.682 176.868 177.584 -0.057 0.000 1.138 146 A CA -0.706 51.175 52.037 -0.259 0.000 0.790 146 A CB 1.694 20.369 19.000 -0.542 0.000 1.206 146 A HN 1.265 nan 8.150 nan 0.000 0.470 147 V N 4.036 123.963 119.914 0.021 0.000 2.348 147 V HA 0.243 4.363 4.120 -0.000 0.000 0.270 147 V C -0.275 175.967 176.094 0.246 0.000 1.037 147 V CA 0.021 62.390 62.300 0.115 0.000 0.872 147 V CB 0.585 32.492 31.823 0.141 0.000 1.002 147 V HN 0.692 nan 8.190 nan 0.000 0.464 148 L N 5.160 126.462 121.223 0.132 0.000 2.297 148 L HA 0.427 4.767 4.340 -0.000 0.000 0.277 148 L C 0.427 177.315 176.870 0.030 0.000 1.040 148 L CA -0.422 54.501 54.840 0.137 0.000 0.867 148 L CB 0.822 42.934 42.059 0.088 0.000 1.244 148 L HN 0.543 nan 8.230 nan 0.000 0.433 149 N N 4.781 123.514 118.700 0.055 0.000 2.416 149 N HA 0.177 4.917 4.740 -0.000 0.000 0.265 149 N C -0.719 174.705 175.510 -0.142 0.000 1.195 149 N CA 0.097 53.123 53.050 -0.039 0.000 0.943 149 N CB 0.559 39.022 38.487 -0.040 0.000 1.115 149 N HN 0.468 nan 8.380 nan 0.000 0.481 150 L N 5.175 126.242 121.223 -0.260 0.000 2.375 150 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 150 L C -1.666 174.952 176.870 -0.420 0.000 1.107 150 L CA -1.760 52.737 54.840 -0.571 0.000 0.806 150 L CB 1.202 42.916 42.059 -0.575 0.000 1.146 150 L HN 0.438 nan 8.230 nan 0.000 0.447 151 P HA 0.210 nan 4.420 nan 0.000 0.278 151 P C -0.928 176.334 177.300 -0.063 0.000 1.258 151 P CA -0.768 62.185 63.100 -0.244 0.000 0.811 151 P CB 0.699 32.245 31.700 -0.258 0.000 1.063 152 R N 0.607 121.105 120.500 -0.004 0.000 2.583 152 R HA 0.080 4.420 4.340 -0.000 0.000 0.274 152 R C 0.815 177.157 176.300 0.070 0.000 0.998 152 R CA 0.732 56.857 56.100 0.042 0.000 1.081 152 R CB -0.443 29.879 30.300 0.038 0.000 0.940 152 R HN 0.629 nan 8.270 nan 0.000 0.413 153 S N 0.814 116.567 115.700 0.088 0.000 2.659 153 S HA -0.196 4.274 4.470 -0.000 0.000 0.264 153 S C 0.032 174.695 174.600 0.106 0.000 1.310 153 S CA 0.497 58.747 58.200 0.083 0.000 1.262 153 S CB -1.007 62.235 63.200 0.069 0.000 1.548 153 S HN 0.564 nan 8.310 nan 0.000 0.657 154 F N 3.108 123.040 119.950 -0.030 0.000 2.545 154 F HA 0.441 4.968 4.527 -0.000 0.000 0.348 154 F C 0.436 176.241 175.800 0.009 0.000 1.163 154 F CA 0.404 58.380 58.000 -0.040 0.000 1.331 154 F CB 0.556 39.489 39.000 -0.112 0.000 1.138 154 F HN 0.160 nan 8.300 nan 0.000 0.602 155 D N 5.929 125.802 120.400 -0.878 0.000 2.469 155 D HA 0.064 4.704 4.640 -0.000 0.000 0.251 155 D C 0.771 176.557 176.300 -0.856 0.000 1.173 155 D CA -0.564 53.061 54.000 -0.625 0.000 0.882 155 D CB 0.414 40.933 40.800 -0.468 0.000 1.129 155 D HN 0.689 nan 8.370 nan 0.000 0.549 156 W N 3.490 124.629 121.300 -0.267 0.000 2.392 156 W HA -0.112 4.548 4.660 -0.000 0.000 0.279 156 W C 0.532 177.037 176.519 -0.024 0.000 1.225 156 W CA 0.146 57.507 57.345 0.026 0.000 1.233 156 W CB -0.958 28.604 29.460 0.170 0.000 1.122 156 W HN 0.145 nan 8.180 nan 0.000 0.561 157 V N 2.946 122.437 119.914 -0.704 0.000 2.546 157 V HA -0.351 3.768 4.120 -0.000 0.000 0.254 157 V C 2.904 178.901 176.094 -0.162 0.000 1.076 157 V CA 2.709 64.695 62.300 -0.524 0.000 1.087 157 V CB -1.287 30.145 31.823 -0.652 0.000 0.674 157 V HN 0.429 nan 8.190 nan 0.000 0.470 158 S N -0.580 114.996 115.700 -0.207 0.000 2.547 158 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 158 S C 1.689 176.362 174.600 0.122 0.000 0.980 158 S CA 0.913 59.062 58.200 -0.085 0.000 0.941 158 S CB -0.474 62.612 63.200 -0.190 0.000 0.763 158 S HN 0.587 nan 8.310 nan 0.000 0.532 159 L N 0.225 121.588 121.223 0.233 0.000 2.240 159 L HA 0.262 4.602 4.340 -0.000 0.000 0.211 159 L C 1.009 177.994 176.870 0.191 0.000 1.106 159 L CA 0.250 55.267 54.840 0.296 0.000 0.793 159 L CB -0.418 41.863 42.059 0.370 0.000 0.927 159 L HN 0.281 nan 8.230 nan 0.000 0.446 160 L N 0.496 121.814 121.223 0.158 0.000 2.473 160 L HA 0.098 4.437 4.340 -0.000 0.000 0.268 160 L C 0.311 177.225 176.870 0.073 0.000 1.215 160 L CA -0.507 54.403 54.840 0.116 0.000 0.823 160 L CB 0.584 42.709 42.059 0.109 0.000 1.099 160 L HN -0.109 nan 8.230 nan 0.000 0.483 161 V N -0.156 119.790 119.914 0.053 0.000 2.843 161 V HA 0.080 4.200 4.120 -0.000 0.000 0.305 161 V C -1.693 174.416 176.094 0.025 0.000 1.065 161 V CA -1.092 61.228 62.300 0.033 0.000 1.116 161 V CB 0.154 31.987 31.823 0.017 0.000 0.968 161 V HN 0.629 nan 8.190 nan 0.000 0.487 162 P HA -0.245 nan 4.420 nan 0.000 0.217 162 P C 1.596 178.902 177.300 0.009 0.000 1.158 162 P CA 2.308 65.416 63.100 0.013 0.000 0.887 162 P CB 0.004 31.712 31.700 0.012 0.000 0.792 163 E N -1.206 119.000 120.200 0.009 0.000 2.268 163 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 163 E C 1.791 178.396 176.600 0.009 0.000 0.995 163 E CA 1.128 57.533 56.400 0.008 0.000 0.836 163 E CB -0.835 28.869 29.700 0.006 0.000 0.763 163 E HN 0.117 nan 8.360 nan 0.000 0.491 164 S N 0.799 116.507 115.700 0.013 0.000 2.377 164 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 164 S C 1.932 176.537 174.600 0.008 0.000 1.030 164 S CA 0.865 59.074 58.200 0.015 0.000 0.970 164 S CB -0.050 63.169 63.200 0.032 0.000 0.830 164 S HN 0.310 nan 8.310 nan 0.000 0.473 165 Q N 0.707 120.508 119.800 0.002 0.000 2.124 165 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 165 Q C 2.029 178.022 176.000 -0.011 0.000 0.977 165 Q CA 1.296 57.087 55.803 -0.019 0.000 0.850 165 Q CB -0.140 28.582 28.738 -0.026 0.000 0.901 165 Q HN 0.604 nan 8.270 nan 0.000 0.429 166 E N -0.157 120.043 120.200 -0.000 0.000 2.077 166 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 166 E C 2.104 178.715 176.600 0.019 0.000 0.989 166 E CA 1.271 57.675 56.400 0.007 0.000 0.800 166 E CB -0.034 29.670 29.700 0.008 0.000 0.746 166 E HN 0.120 nan 8.360 nan 0.000 0.452 167 V N 1.640 121.564 119.914 0.017 0.000 2.287 167 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 167 V C 2.254 178.379 176.094 0.053 0.000 1.053 167 V CA 1.678 63.993 62.300 0.025 0.000 1.027 167 V CB -0.374 31.450 31.823 0.002 0.000 0.646 167 V HN 0.284 nan 8.190 nan 0.000 0.447 168 I N -0.238 120.353 120.570 0.034 0.000 2.252 168 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 168 I C 2.604 178.786 176.117 0.109 0.000 1.102 168 I CA 1.557 62.898 61.300 0.069 0.000 1.385 168 I CB -0.326 37.671 38.000 -0.006 0.000 1.064 168 I HN 0.343 nan 8.210 nan 0.000 0.414 169 E N 1.559 121.785 120.200 0.044 0.000 2.110 169 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 169 E C 2.090 178.716 176.600 0.043 0.000 0.988 169 E CA 1.973 58.388 56.400 0.026 0.000 0.804 169 E CB -0.133 29.567 29.700 -0.000 0.000 0.745 169 E HN 0.503 nan 8.360 nan 0.000 0.458 170 E N 0.101 120.341 120.200 0.067 0.000 2.072 170 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 170 E C 1.919 178.579 176.600 0.099 0.000 0.985 170 E CA 1.229 57.669 56.400 0.066 0.000 0.801 170 E CB -1.224 28.516 29.700 0.068 0.000 0.750 170 E HN 0.427 nan 8.360 nan 0.000 0.452 171 F N 1.263 121.205 119.950 -0.014 0.000 2.161 171 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 171 F C 2.409 178.202 175.800 -0.011 0.000 1.089 171 F CA 1.954 59.948 58.000 -0.010 0.000 1.282 171 F CB -0.054 38.939 39.000 -0.012 0.000 1.010 171 F HN 0.050 nan 8.300 nan 0.000 0.485 172 R N -0.038 120.397 120.500 -0.108 0.000 2.090 172 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 172 R C 2.525 178.730 176.300 -0.158 0.000 1.110 172 R CA 1.007 56.987 56.100 -0.199 0.000 0.973 172 R CB -0.754 29.504 30.300 -0.070 0.000 0.869 172 R HN 0.379 nan 8.270 nan 0.000 0.440 173 A N 0.756 123.525 122.820 -0.086 0.000 1.883 173 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 173 A C 2.375 179.907 177.584 -0.085 0.000 1.186 173 A CA 1.916 53.914 52.037 -0.065 0.000 0.624 173 A CB -1.311 17.670 19.000 -0.031 0.000 0.822 173 A HN 0.476 nan 8.150 nan 0.000 0.444 174 G N -0.408 108.331 108.800 -0.102 0.000 2.442 174 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 174 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 174 G C 1.533 176.345 174.900 -0.148 0.000 1.141 174 G CA 1.095 46.133 45.100 -0.105 0.000 0.763 174 G HN 0.453 nan 8.290 nan 0.000 0.554 175 L N -0.609 120.470 121.223 -0.240 0.000 2.109 175 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 175 L C 2.871 179.662 176.870 -0.132 0.000 1.086 175 L CA 0.749 55.456 54.840 -0.221 0.000 0.760 175 L CB -0.285 41.582 42.059 -0.320 0.000 0.910 175 L HN 0.153 nan 8.230 nan 0.000 0.437 176 R N 1.374 121.804 120.500 -0.117 0.000 2.148 176 R HA -0.152 4.188 4.340 -0.000 0.000 0.227 176 R C 2.232 178.498 176.300 -0.057 0.000 1.103 176 R CA 1.178 57.231 56.100 -0.078 0.000 0.983 176 R CB 0.047 30.306 30.300 -0.068 0.000 0.874 176 R HN 0.398 nan 8.270 nan 0.000 0.451 177 K N -1.107 119.259 120.400 -0.056 0.000 2.432 177 K HA -0.044 4.275 4.320 -0.000 0.000 0.196 177 K C 0.374 176.952 176.600 -0.037 0.000 1.038 177 K CA 1.160 57.423 56.287 -0.040 0.000 0.986 177 K CB 0.300 32.779 32.500 -0.034 0.000 0.782 177 K HN 0.002 nan 8.250 nan 0.000 0.485 178 D N 0.766 121.138 120.400 -0.046 0.000 2.340 178 D HA 0.096 4.736 4.640 -0.000 0.000 0.217 178 D C 0.673 176.952 176.300 -0.035 0.000 1.081 178 D CA 0.654 54.631 54.000 -0.038 0.000 0.842 178 D CB 0.725 41.499 40.800 -0.043 0.000 0.934 178 D HN 0.500 nan 8.370 nan 0.000 0.511 179 G N 0.756 109.534 108.800 -0.037 0.000 2.143 179 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 179 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 179 G C 0.309 175.188 174.900 -0.035 0.000 0.991 179 G CA 0.324 45.405 45.100 -0.032 0.000 0.689 179 G HN 0.331 nan 8.290 nan 0.000 0.522 180 L N -0.811 120.383 121.223 -0.048 0.000 2.335 180 L HA 0.922 5.262 4.340 -0.000 0.000 0.268 180 L C 0.962 177.796 176.870 -0.061 0.000 1.016 180 L CA -0.534 54.276 54.840 -0.050 0.000 0.805 180 L CB 1.832 43.853 42.059 -0.062 0.000 1.311 180 L HN 0.310 nan 8.230 nan 0.000 0.456 181 G N -0.141 108.630 108.800 -0.049 0.000 2.645 181 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 181 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 181 G C -2.154 172.736 174.900 -0.017 0.000 1.415 181 G CA -0.337 44.734 45.100 -0.048 0.000 0.785 181 G HN 0.308 nan 8.290 nan 0.000 0.483 182 L N 1.084 122.310 121.223 0.005 0.000 2.420 182 L HA 0.443 4.783 4.340 -0.000 0.000 0.260 182 L C -2.451 174.458 176.870 0.065 0.000 1.508 182 L CA -1.018 53.867 54.840 0.073 0.000 0.835 182 L CB 1.253 43.384 42.059 0.120 0.000 1.018 182 L HN 0.299 nan 8.230 nan 0.000 0.520 183 P HA 0.483 nan 4.420 nan 0.000 0.272 183 P C -0.866 176.465 177.300 0.051 0.000 1.240 183 P CA -0.101 63.015 63.100 0.027 0.000 0.791 183 P CB 0.700 32.421 31.700 0.036 0.000 0.978 184 T N -2.769 111.761 114.554 -0.041 0.000 2.861 184 T HA 0.563 4.913 4.350 -0.000 0.000 0.287 184 T C 0.426 175.117 174.700 -0.015 0.000 1.003 184 T CA -0.532 61.546 62.100 -0.037 0.000 0.977 184 T CB 1.456 70.074 68.868 -0.415 0.000 0.996 184 T HN 0.414 nan 8.240 nan 0.000 0.448 185 S N 2.057 117.858 115.700 0.169 0.000 3.798 185 S HA 0.790 5.260 4.470 -0.000 0.000 0.185 185 S C 0.283 175.082 174.600 0.331 0.000 0.882 185 S CA -0.029 58.279 58.200 0.180 0.000 1.488 185 S CB 0.505 63.825 63.200 0.200 0.000 0.639 185 S HN 1.123 nan 8.310 nan 0.000 0.687 186 T N 1.892 116.685 114.554 0.397 0.000 2.977 186 T HA 0.565 4.915 4.350 -0.000 0.000 0.345 186 T C -3.210 171.657 174.700 0.277 0.000 1.562 186 T CA -1.167 61.200 62.100 0.444 0.000 1.090 186 T CB 1.597 70.725 68.868 0.433 0.000 1.383 186 T HN 0.475 nan 8.240 nan 0.000 0.484 187 P HA 0.419 nan 4.420 nan 0.000 0.279 187 P C 0.143 177.418 177.300 -0.042 0.000 1.276 187 P CA -0.179 62.903 63.100 -0.031 0.000 0.801 187 P CB 0.864 32.309 31.700 -0.425 0.000 1.127 188 D N -0.927 119.418 120.400 -0.092 0.000 2.178 188 D HA -0.005 4.635 4.640 -0.000 0.000 0.202 188 D C 0.587 176.839 176.300 -0.080 0.000 0.974 188 D CA 1.371 55.353 54.000 -0.030 0.000 0.841 188 D CB 0.232 41.089 40.800 0.095 0.000 0.953 188 D HN 0.193 nan 8.370 nan 0.000 0.478 189 L N -0.820 120.288 121.223 -0.191 0.000 2.505 189 L HA 0.543 4.883 4.340 -0.000 0.000 0.259 189 L C -2.053 174.658 176.870 -0.266 0.000 0.952 189 L CA -0.581 54.150 54.840 -0.182 0.000 0.840 189 L CB 2.137 44.123 42.059 -0.121 0.000 1.358 189 L HN -0.191 nan 8.230 nan 0.000 0.409 190 A N 3.684 126.393 122.820 -0.186 0.000 2.393 190 A HA 0.781 5.101 4.320 -0.000 0.000 0.306 190 A C -1.491 176.020 177.584 -0.122 0.000 1.050 190 A CA -0.524 51.403 52.037 -0.184 0.000 0.724 190 A CB 1.900 20.835 19.000 -0.109 0.000 1.248 190 A HN 0.408 nan 8.150 nan 0.000 0.424 191 V N 3.050 122.887 119.914 -0.129 0.000 2.370 191 V HA 0.551 4.671 4.120 -0.000 0.000 0.279 191 V C 0.156 176.231 176.094 -0.031 0.000 1.029 191 V CA -0.373 61.899 62.300 -0.046 0.000 0.870 191 V CB 0.934 32.769 31.823 0.019 0.000 0.984 191 V HN 1.049 nan 8.190 nan 0.000 0.451 192 V N 3.198 123.094 119.914 -0.030 0.000 2.769 192 V HA 0.700 4.820 4.120 -0.000 0.000 0.312 192 V C -0.089 175.973 176.094 -0.055 0.000 1.061 192 V CA -0.934 61.347 62.300 -0.032 0.000 0.931 192 V CB 1.825 33.640 31.823 -0.013 0.000 1.010 192 V HN 0.442 nan 8.190 nan 0.000 0.433 193 V N 4.249 124.136 119.914 -0.045 0.000 2.694 193 V HA 0.049 4.169 4.120 -0.000 0.000 0.306 193 V C 0.566 176.607 176.094 -0.089 0.000 1.054 193 V CA 0.141 62.409 62.300 -0.053 0.000 1.161 193 V CB 0.786 32.588 31.823 -0.035 0.000 0.916 193 V HN 0.814 nan 8.190 nan 0.000 0.490 194 L N 8.926 130.078 121.223 -0.118 0.000 2.410 194 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 194 L C -2.106 174.684 176.870 -0.133 0.000 1.144 194 L CA -0.995 53.736 54.840 -0.181 0.000 0.863 194 L CB 0.660 42.581 42.059 -0.230 0.000 1.140 194 L HN 0.463 nan 8.230 nan 0.000 0.463 195 P HA 0.008 nan 4.420 nan 0.000 0.267 195 P C 0.421 177.580 177.300 -0.235 0.000 1.205 195 P CA 0.023 62.979 63.100 -0.239 0.000 0.765 195 P CB 0.549 31.990 31.700 -0.431 0.000 0.828 196 E N 2.514 122.617 120.200 -0.161 0.000 2.149 196 E HA -0.365 3.985 4.350 -0.000 0.000 0.215 196 E C 1.151 177.682 176.600 -0.115 0.000 1.055 196 E CA 2.123 58.458 56.400 -0.107 0.000 0.870 196 E CB -0.027 29.622 29.700 -0.085 0.000 0.764 196 E HN 0.491 nan 8.360 nan 0.000 0.463 197 E N -0.325 119.741 120.200 -0.225 0.000 2.130 197 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 197 E C 1.657 178.261 176.600 0.006 0.000 0.998 197 E CA 1.665 57.951 56.400 -0.190 0.000 0.806 197 E CB -0.364 29.120 29.700 -0.361 0.000 0.738 197 E HN 0.485 nan 8.360 nan 0.000 0.459 198 F N 0.493 120.473 119.950 0.049 0.000 2.765 198 F HA 0.132 4.659 4.527 -0.000 0.000 0.302 198 F C 1.656 177.516 175.800 0.100 0.000 1.111 198 F CA -0.362 57.707 58.000 0.116 0.000 1.359 198 F CB 0.124 39.195 39.000 0.119 0.000 1.097 198 F HN -0.066 nan 8.300 nan 0.000 0.577 199 Q N 0.308 120.213 119.800 0.175 0.000 2.500 199 Q HA -0.091 4.249 4.340 -0.000 0.000 0.213 199 Q C 1.182 177.267 176.000 0.141 0.000 0.974 199 Q CA 0.571 56.444 55.803 0.118 0.000 0.918 199 Q CB -0.111 28.654 28.738 0.045 0.000 0.980 199 Q HN 0.370 nan 8.270 nan 0.000 0.505 200 N N 0.491 119.293 118.700 0.170 0.000 2.205 200 N HA 0.016 4.756 4.740 -0.000 0.000 0.201 200 N C -0.918 174.691 175.510 0.166 0.000 1.128 200 N CA 0.215 53.349 53.050 0.139 0.000 0.867 200 N CB 0.724 39.274 38.487 0.105 0.000 0.996 200 N HN 0.133 nan 8.380 nan 0.000 0.503 201 D N 0.781 121.337 120.400 0.260 0.000 2.295 201 D HA 0.078 4.718 4.640 -0.000 0.000 0.248 201 D C 1.096 177.495 176.300 0.165 0.000 1.154 201 D CA -0.095 54.037 54.000 0.220 0.000 0.857 201 D CB 1.695 42.663 40.800 0.281 0.000 1.117 201 D HN -0.046 nan 8.370 nan 0.000 0.468 202 E N 1.612 121.844 120.200 0.052 0.000 2.118 202 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 202 E C 2.034 178.611 176.600 -0.038 0.000 0.992 202 E CA 1.158 57.571 56.400 0.022 0.000 0.804 202 E CB -0.134 29.567 29.700 0.001 0.000 0.741 202 E HN 0.659 nan 8.360 nan 0.000 0.458 203 M N -1.987 117.498 119.600 -0.191 0.000 2.346 203 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 203 M C 1.320 177.442 176.300 -0.297 0.000 1.064 203 M CA 1.515 56.630 55.300 -0.309 0.000 1.083 203 M CB -0.586 31.682 32.600 -0.553 0.000 1.399 203 M HN 0.061 nan 8.290 nan 0.000 0.435 204 W N 0.930 122.212 121.300 -0.030 0.000 2.905 204 W HA 0.144 4.804 4.660 -0.000 0.000 0.251 204 W C 2.031 178.469 176.519 -0.135 0.000 1.305 204 W CA -0.072 57.192 57.345 -0.136 0.000 1.465 204 W CB 0.084 29.494 29.460 -0.083 0.000 1.122 204 W HN 0.159 nan 8.180 nan 0.000 0.659 205 R N 0.119 120.687 120.500 0.112 0.000 2.334 205 R HA 0.100 4.440 4.340 -0.000 0.000 0.212 205 R C -0.144 176.184 176.300 0.045 0.000 0.897 205 R CA 0.179 56.326 56.100 0.078 0.000 1.056 205 R CB 0.156 30.505 30.300 0.082 0.000 1.046 205 R HN 0.110 nan 8.270 nan 0.000 0.513 206 E N 1.610 121.835 120.200 0.042 0.000 2.167 206 E HA 0.088 4.438 4.350 -0.000 0.000 0.284 206 E C -0.775 175.892 176.600 0.111 0.000 1.016 206 E CA -0.189 56.248 56.400 0.062 0.000 0.817 206 E CB 1.217 30.948 29.700 0.053 0.000 1.080 206 E HN 0.093 nan 8.360 nan 0.000 0.397 207 E N 2.701 122.943 120.200 0.070 0.000 2.366 207 E HA 0.180 4.530 4.350 -0.000 0.000 0.266 207 E C 0.135 176.782 176.600 0.078 0.000 1.051 207 E CA -0.296 56.140 56.400 0.059 0.000 0.884 207 E CB 0.810 30.492 29.700 -0.030 0.000 1.006 207 E HN 0.460 nan 8.360 nan 0.000 0.417 208 I N -1.310 119.307 120.570 0.077 0.000 2.499 208 I HA 0.414 4.584 4.170 -0.000 0.000 0.296 208 I C 0.728 176.841 176.117 -0.007 0.000 0.992 208 I CA -0.562 60.743 61.300 0.009 0.000 1.297 208 I CB 1.603 39.558 38.000 -0.076 0.000 1.410 208 I HN 0.490 nan 8.210 nan 0.000 0.507 209 A N 3.951 126.771 122.820 0.000 0.000 2.072 209 A HA 0.587 4.907 4.320 -0.000 0.000 0.216 209 A C 1.072 178.675 177.584 0.032 0.000 1.156 209 A CA 0.827 52.877 52.037 0.023 0.000 0.701 209 A CB -0.539 18.473 19.000 0.019 0.000 0.816 209 A HN 1.191 nan 8.150 nan 0.000 0.458 210 G N -2.195 106.610 108.800 0.008 0.000 2.356 210 G HA2 0.410 4.370 3.960 -0.000 0.000 0.294 210 G HA3 0.410 4.370 3.960 -0.000 0.000 0.294 210 G C -0.864 174.033 174.900 -0.006 0.000 1.423 210 G CA -0.871 44.248 45.100 0.030 0.000 0.806 210 G HN 0.170 nan 8.290 nan 0.000 0.527 211 L N 2.351 123.591 121.223 0.029 0.000 2.873 211 L HA 0.232 4.572 4.340 -0.000 0.000 0.236 211 L C 1.639 178.515 176.870 0.009 0.000 1.375 211 L CA -0.200 54.637 54.840 -0.004 0.000 1.239 211 L CB -0.831 41.243 42.059 0.025 0.000 1.603 211 L HN 0.750 nan 8.230 nan 0.000 0.430 212 T N -4.030 110.519 114.554 -0.009 0.000 2.795 212 T HA -0.002 4.348 4.350 -0.000 0.000 0.314 212 T C 1.501 176.184 174.700 -0.028 0.000 1.069 212 T CA -0.517 61.577 62.100 -0.010 0.000 1.071 212 T CB 1.229 70.085 68.868 -0.021 0.000 0.988 212 T HN 0.180 nan 8.240 nan 0.000 0.543 213 R N 1.449 121.937 120.500 -0.019 0.000 2.091 213 R HA 0.010 4.350 4.340 -0.000 0.000 0.238 213 R C -0.653 175.615 176.300 -0.053 0.000 1.136 213 R CA 0.939 57.022 56.100 -0.028 0.000 0.959 213 R CB -2.167 28.125 30.300 -0.014 0.000 0.856 213 R HN 0.594 nan 8.270 nan 0.000 0.437 214 P HA -0.058 nan 4.420 nan 0.000 0.215 214 P C 0.776 178.007 177.300 -0.115 0.000 1.153 214 P CA 1.177 64.231 63.100 -0.075 0.000 0.853 214 P CB -0.090 31.572 31.700 -0.064 0.000 0.788 215 N N -0.606 118.020 118.700 -0.123 0.000 2.142 215 N HA -0.133 4.607 4.740 -0.000 0.000 0.186 215 N C 1.799 177.169 175.510 -0.234 0.000 1.023 215 N CA 1.071 54.006 53.050 -0.191 0.000 0.852 215 N CB -0.653 37.733 38.487 -0.168 0.000 0.998 215 N HN 0.313 nan 8.380 nan 0.000 0.424 216 Q N 0.574 120.279 119.800 -0.160 0.000 2.045 216 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 216 Q C 2.154 178.056 176.000 -0.164 0.000 0.991 216 Q CA 1.261 56.975 55.803 -0.150 0.000 0.851 216 Q CB -0.223 28.465 28.738 -0.083 0.000 0.911 216 Q HN 0.407 nan 8.270 nan 0.000 0.418 217 I N 0.239 120.730 120.570 -0.132 0.000 2.226 217 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 217 I C 2.346 178.363 176.117 -0.166 0.000 1.100 217 I CA 0.595 61.825 61.300 -0.117 0.000 1.374 217 I CB -0.267 37.680 38.000 -0.088 0.000 1.057 217 I HN 0.230 nan 8.210 nan 0.000 0.413 218 L N 0.556 121.642 121.223 -0.229 0.000 1.990 218 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 218 L C 2.277 178.897 176.870 -0.418 0.000 1.072 218 L CA 2.051 56.709 54.840 -0.304 0.000 0.755 218 L CB -0.501 41.342 42.059 -0.360 0.000 0.889 218 L HN 0.066 nan 8.230 nan 0.000 0.432 219 L N -0.535 120.347 121.223 -0.569 0.000 2.005 219 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 219 L C 2.841 179.583 176.870 -0.214 0.000 1.072 219 L CA 2.064 56.527 54.840 -0.628 0.000 0.744 219 L CB -1.487 40.189 42.059 -0.638 0.000 0.895 219 L HN 0.584 nan 8.230 nan 0.000 0.433 220 S N -1.255 114.361 115.700 -0.141 0.000 2.447 220 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 220 S C 1.863 176.534 174.600 0.119 0.000 1.006 220 S CA 0.795 58.990 58.200 -0.009 0.000 0.957 220 S CB -0.705 62.482 63.200 -0.023 0.000 0.773 220 S HN 0.379 nan 8.310 nan 0.000 0.507 221 G N 0.147 108.954 108.800 0.011 0.000 2.986 221 G HA2 0.461 4.421 3.960 -0.000 0.000 0.213 221 G HA3 0.461 4.421 3.960 -0.000 0.000 0.213 221 G C 1.391 176.218 174.900 -0.122 0.000 1.156 221 G CA 0.275 45.344 45.100 -0.052 0.000 0.763 221 G HN 0.653 nan 8.290 nan 0.000 0.547 222 A N 1.136 123.975 122.820 0.032 0.000 1.978 222 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 222 A C 2.123 179.814 177.584 0.178 0.000 1.170 222 A CA 1.676 53.817 52.037 0.174 0.000 0.636 222 A CB -0.736 18.544 19.000 0.466 0.000 0.810 222 A HN 0.757 nan 8.150 nan 0.000 0.448 223 Y N -0.600 119.763 120.300 0.105 0.000 2.333 223 Y HA -0.167 4.383 4.550 -0.000 0.000 0.290 223 Y C 2.069 178.040 175.900 0.120 0.000 1.144 223 Y CA 1.391 59.526 58.100 0.059 0.000 1.228 223 Y CB -0.783 37.577 38.460 -0.168 0.000 0.985 223 Y HN 0.362 nan 8.280 nan 0.000 0.542 224 Q N 0.808 120.091 119.800 -0.861 0.000 2.181 224 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 224 Q C 2.194 178.146 176.000 -0.081 0.000 0.980 224 Q CA 1.862 57.364 55.803 -0.502 0.000 0.862 224 Q CB -0.181 28.245 28.738 -0.520 0.000 0.905 224 Q HN 0.631 nan 8.270 nan 0.000 0.429 225 R N -0.145 120.353 120.500 -0.003 0.000 2.120 225 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 225 R C 1.699 178.182 176.300 0.306 0.000 1.123 225 R CA 0.916 57.091 56.100 0.124 0.000 0.975 225 R CB -0.088 30.266 30.300 0.090 0.000 0.866 225 R HN 0.150 nan 8.270 nan 0.000 0.446 226 L N 0.601 121.996 121.223 0.287 0.000 2.513 226 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 226 L C 0.516 177.536 176.870 0.250 0.000 1.096 226 L CA 0.430 55.456 54.840 0.311 0.000 0.857 226 L CB -0.064 42.141 42.059 0.243 0.000 1.026 226 L HN 0.046 nan 8.230 nan 0.000 0.469 227 Q N 0.510 120.467 119.800 0.261 0.000 2.368 227 Q HA 0.078 4.418 4.340 -0.000 0.000 0.331 227 Q C 1.269 177.377 176.000 0.181 0.000 1.086 227 Q CA 1.084 57.045 55.803 0.263 0.000 1.031 227 Q CB -0.069 28.833 28.738 0.273 0.000 1.125 227 Q HN 0.461 nan 8.270 nan 0.000 0.389 228 G N 2.981 111.871 108.800 0.151 0.000 2.155 228 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 228 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 228 G C 0.486 175.431 174.900 0.073 0.000 0.983 228 G CA 0.614 45.772 45.100 0.097 0.000 0.676 228 G HN 0.709 nan 8.290 nan 0.000 0.528 229 R N -1.159 119.390 120.500 0.082 0.000 2.549 229 R HA 0.367 4.707 4.340 -0.000 0.000 0.344 229 R C 0.040 176.345 176.300 0.008 0.000 0.979 229 R CA -0.066 56.047 56.100 0.023 0.000 1.140 229 R CB 1.386 31.685 30.300 -0.001 0.000 1.377 229 R HN 0.272 nan 8.270 nan 0.000 0.541 230 V N 2.817 122.761 119.914 0.049 0.000 2.370 230 V HA 0.178 4.298 4.120 -0.000 0.000 0.283 230 V C 0.162 176.281 176.094 0.041 0.000 1.023 230 V CA -0.837 61.489 62.300 0.042 0.000 0.857 230 V CB 1.710 33.581 31.823 0.080 0.000 0.985 230 V HN 0.104 nan 8.190 nan 0.000 0.443 231 Q N 5.389 125.199 119.800 0.016 0.000 2.394 231 Q HA 0.196 4.536 4.340 -0.000 0.000 0.248 231 Q C -1.595 174.423 176.000 0.030 0.000 0.992 231 Q CA -1.707 54.106 55.803 0.018 0.000 0.888 231 Q CB 0.864 29.602 28.738 -0.001 0.000 1.257 231 Q HN 0.369 nan 8.270 nan 0.000 0.462 232 P HA -0.180 nan 4.420 nan 0.000 0.215 232 P C 1.041 178.351 177.300 0.016 0.000 1.163 232 P CA 1.885 65.011 63.100 0.045 0.000 0.894 232 P CB 0.051 31.771 31.700 0.034 0.000 0.791 233 G N -0.677 108.125 108.800 0.003 0.000 2.679 233 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.212 233 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.212 233 G C 1.128 176.019 174.900 -0.015 0.000 1.137 233 G CA 0.194 45.288 45.100 -0.009 0.000 0.787 233 G HN 0.330 nan 8.290 nan 0.000 0.534 234 E N -0.395 119.800 120.200 -0.009 0.000 2.489 234 E HA 0.155 4.505 4.350 -0.000 0.000 0.193 234 E C 0.204 176.794 176.600 -0.016 0.000 1.057 234 E CA -0.298 56.094 56.400 -0.014 0.000 0.866 234 E CB 0.283 29.975 29.700 -0.014 0.000 0.916 234 E HN 0.400 nan 8.360 nan 0.000 0.500 235 I N 1.752 122.310 120.570 -0.020 0.000 2.294 235 I HA 0.000 4.170 4.170 -0.000 0.000 0.295 235 I C 0.844 176.930 176.117 -0.052 0.000 1.098 235 I CA -0.059 61.215 61.300 -0.043 0.000 1.277 235 I CB 1.116 39.071 38.000 -0.074 0.000 1.434 235 I HN 0.008 nan 8.210 nan 0.000 0.498 236 S N 5.847 121.531 115.700 -0.027 0.000 2.441 236 S HA 0.174 4.644 4.470 -0.000 0.000 0.224 236 S C 0.155 174.806 174.600 0.085 0.000 1.043 236 S CA 0.155 58.375 58.200 0.032 0.000 0.948 236 S CB 0.226 63.459 63.200 0.056 0.000 0.810 236 S HN 0.480 nan 8.310 nan 0.000 0.504 237 L N 0.639 121.843 121.223 -0.032 0.000 2.526 237 L HA 0.743 5.083 4.340 -0.000 0.000 0.263 237 L C -1.525 175.140 176.870 -0.341 0.000 0.943 237 L CA -0.618 54.112 54.840 -0.183 0.000 0.859 237 L CB 1.359 43.247 42.059 -0.284 0.000 1.313 237 L HN 0.049 nan 8.230 nan 0.000 0.406 238 A N 4.177 126.698 122.820 -0.498 0.000 2.337 238 A HA 0.912 5.232 4.320 -0.000 0.000 0.329 238 A C -1.338 175.681 177.584 -0.942 0.000 1.146 238 A CA -0.538 51.029 52.037 -0.783 0.000 0.800 238 A CB 1.640 19.956 19.000 -1.139 0.000 1.220 238 A HN 0.607 nan 8.150 nan 0.000 0.472 239 V N 0.735 120.100 119.914 -0.914 0.000 2.709 239 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 239 V C 0.187 175.765 176.094 -0.861 0.000 1.062 239 V CA -0.422 61.304 62.300 -0.957 0.000 0.901 239 V CB 1.674 32.790 31.823 -1.178 0.000 1.003 239 V HN 1.285 nan 8.190 nan 0.000 0.425 240 A N 3.979 126.427 122.820 -0.621 0.000 2.303 240 A HA 0.895 5.215 4.320 -0.000 0.000 0.320 240 A C -1.124 176.181 177.584 -0.465 0.000 1.192 240 A CA -0.300 51.536 52.037 -0.335 0.000 0.821 240 A CB 0.474 19.503 19.000 0.048 0.000 1.188 240 A HN 0.598 nan 8.150 nan 0.000 0.492 241 F N 1.556 121.461 119.950 -0.075 0.000 2.415 241 F HA 0.508 5.035 4.527 -0.000 0.000 0.348 241 F C 0.577 176.512 175.800 0.226 0.000 1.119 241 F CA -0.009 58.005 58.000 0.022 0.000 1.069 241 F CB 1.939 40.786 39.000 -0.255 0.000 1.124 241 F HN 0.431 nan 8.300 nan 0.000 0.472 242 K N 3.296 124.022 120.400 0.542 0.000 2.637 242 K HA 0.270 4.590 4.320 -0.000 0.000 0.248 242 K C 0.670 177.398 176.600 0.214 0.000 0.971 242 K CA -0.755 55.734 56.287 0.336 0.000 0.858 242 K CB 2.343 34.956 32.500 0.189 0.000 1.170 242 K HN 0.578 nan 8.250 nan 0.000 0.443 243 R N 1.025 121.550 120.500 0.042 0.000 2.083 243 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 243 R C 0.741 176.873 176.300 -0.280 0.000 1.137 243 R CA 1.893 57.716 56.100 -0.461 0.000 0.951 243 R CB 0.182 30.278 30.300 -0.339 0.000 0.851 243 R HN 0.684 nan 8.270 nan 0.000 0.434 244 S N -1.304 114.330 115.700 -0.109 0.000 2.667 244 S HA 0.558 5.028 4.470 -0.000 0.000 0.292 244 S C -0.555 174.033 174.600 -0.019 0.000 1.126 244 S CA -1.144 57.014 58.200 -0.069 0.000 0.881 244 S CB 1.965 65.129 63.200 -0.060 0.000 1.132 244 S HN 0.086 nan 8.310 nan 0.000 0.492 245 L N 0.998 122.209 121.223 -0.020 0.000 2.330 245 L HA 0.748 5.088 4.340 -0.000 0.000 0.271 245 L C -0.026 176.833 176.870 -0.017 0.000 1.013 245 L CA -1.084 53.746 54.840 -0.017 0.000 0.816 245 L CB 1.529 43.563 42.059 -0.042 0.000 1.287 245 L HN 0.593 nan 8.230 nan 0.000 0.435 246 R N -0.124 120.366 120.500 -0.016 0.000 2.771 246 R HA 0.254 4.594 4.340 -0.000 0.000 0.274 246 R C 0.726 177.014 176.300 -0.020 0.000 0.987 246 R CA -0.385 55.710 56.100 -0.009 0.000 0.908 246 R CB 1.960 32.265 30.300 0.009 0.000 1.213 246 R HN 0.790 nan 8.270 nan 0.000 0.468 247 S N -0.071 115.624 115.700 -0.009 0.000 2.419 247 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 247 S C 0.996 175.643 174.600 0.077 0.000 1.019 247 S CA 1.768 59.967 58.200 -0.002 0.000 0.982 247 S CB -0.144 63.070 63.200 0.023 0.000 0.789 247 S HN 0.715 nan 8.310 nan 0.000 0.490 248 D N 0.706 121.162 120.400 0.093 0.000 2.350 248 D HA -0.029 4.611 4.640 -0.000 0.000 0.213 248 D C 1.410 177.804 176.300 0.157 0.000 1.031 248 D CA 0.040 54.139 54.000 0.165 0.000 0.861 248 D CB -0.355 40.502 40.800 0.095 0.000 0.926 248 D HN 0.416 nan 8.370 nan 0.000 0.520 249 R N 0.396 120.937 120.500 0.069 0.000 2.480 249 R HA 0.319 4.659 4.340 -0.000 0.000 0.277 249 R C 1.421 177.733 176.300 0.019 0.000 1.008 249 R CA -0.140 55.997 56.100 0.063 0.000 1.090 249 R CB 0.343 30.672 30.300 0.049 0.000 1.234 249 R HN 0.217 nan 8.270 nan 0.000 0.549 250 L N -1.160 119.990 121.223 -0.122 0.000 2.416 250 L HA 0.074 4.414 4.340 -0.000 0.000 0.216 250 L C 1.125 177.836 176.870 -0.265 0.000 1.098 250 L CA 0.654 55.310 54.840 -0.306 0.000 0.840 250 L CB -0.048 41.543 42.059 -0.779 0.000 0.981 250 L HN 0.173 nan 8.230 nan 0.000 0.462 251 Y N -0.473 119.879 120.300 0.087 0.000 2.420 251 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 251 Y C 2.776 178.752 175.900 0.126 0.000 1.119 251 Y CA 0.389 58.548 58.100 0.098 0.000 1.229 251 Y CB -0.145 38.344 38.460 0.049 0.000 1.026 251 Y HN 0.120 nan 8.280 nan 0.000 0.554 252 Q N 1.121 121.056 119.800 0.225 0.000 2.061 252 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 252 Q C -0.923 175.177 176.000 0.166 0.000 0.984 252 Q CA 1.944 57.870 55.803 0.205 0.000 0.846 252 Q CB -1.234 27.606 28.738 0.170 0.000 0.902 252 Q HN 0.304 nan 8.270 nan 0.000 0.421 253 P HA -0.090 nan 4.420 nan 0.000 0.218 253 P C 1.518 178.598 177.300 -0.366 0.000 1.152 253 P CA 0.606 63.648 63.100 -0.096 0.000 0.826 253 P CB -0.182 31.491 31.700 -0.044 0.000 0.790 254 L N -1.226 119.944 121.223 -0.088 0.000 2.017 254 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 254 L C 2.374 179.237 176.870 -0.012 0.000 1.073 254 L CA 1.860 56.673 54.840 -0.045 0.000 0.745 254 L CB -1.612 40.550 42.059 0.172 0.000 0.894 254 L HN -0.094 nan 8.230 nan 0.000 0.432 255 Y N 0.225 120.536 120.300 0.018 0.000 2.145 255 Y HA -0.266 4.284 4.550 -0.000 0.000 0.286 255 Y C 2.626 178.531 175.900 0.008 0.000 1.145 255 Y CA 2.158 60.282 58.100 0.040 0.000 1.148 255 Y CB -0.136 38.376 38.460 0.087 0.000 0.981 255 Y HN 0.364 nan 8.280 nan 0.000 0.507 256 E N 0.254 120.455 120.200 0.002 0.000 2.072 256 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 256 E C 2.267 178.784 176.600 -0.139 0.000 0.985 256 E CA 1.313 57.715 56.400 0.002 0.000 0.801 256 E CB -0.571 29.258 29.700 0.216 0.000 0.750 256 E HN 0.490 nan 8.360 nan 0.000 0.452 257 A N 0.954 123.495 122.820 -0.465 0.000 1.917 257 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 257 A C 2.084 179.544 177.584 -0.207 0.000 1.182 257 A CA 1.874 53.622 52.037 -0.483 0.000 0.633 257 A CB -0.780 17.679 19.000 -0.902 0.000 0.819 257 A HN 0.278 nan 8.150 nan 0.000 0.448 258 N N 0.005 118.575 118.700 -0.216 0.000 2.084 258 N HA -0.128 4.612 4.740 -0.000 0.000 0.190 258 N C 1.812 177.232 175.510 -0.151 0.000 1.030 258 N CA 1.738 54.699 53.050 -0.149 0.000 0.849 258 N CB -0.424 37.975 38.487 -0.147 0.000 1.012 258 N HN 0.275 nan 8.380 nan 0.000 0.423 259 V N 1.998 121.761 119.914 -0.252 0.000 2.332 259 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 259 V C 2.454 178.580 176.094 0.053 0.000 1.055 259 V CA 1.378 63.608 62.300 -0.116 0.000 1.038 259 V CB -0.421 31.326 31.823 -0.126 0.000 0.651 259 V HN 0.290 nan 8.190 nan 0.000 0.450 260 M N -0.848 118.782 119.600 0.050 0.000 2.108 260 M HA -0.267 4.213 4.480 -0.000 0.000 0.261 260 M C 2.384 178.648 176.300 -0.061 0.000 1.066 260 M CA 1.947 57.230 55.300 -0.028 0.000 1.107 260 M CB -0.426 32.017 32.600 -0.262 0.000 1.356 260 M HN 0.400 nan 8.290 nan 0.000 0.406 261 Q N 0.095 119.860 119.800 -0.058 0.000 2.046 261 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 261 Q C 2.148 177.994 176.000 -0.256 0.000 0.975 261 Q CA 1.250 57.019 55.803 -0.056 0.000 0.836 261 Q CB -0.266 28.511 28.738 0.066 0.000 0.896 261 Q HN 0.507 nan 8.270 nan 0.000 0.428 262 L N 0.628 121.689 121.223 -0.271 0.000 1.990 262 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 262 L C 2.102 178.685 176.870 -0.478 0.000 1.072 262 L CA 1.407 55.940 54.840 -0.512 0.000 0.755 262 L CB -0.149 41.804 42.059 -0.177 0.000 0.889 262 L HN 0.234 nan 8.230 nan 0.000 0.432 263 L N -1.091 120.010 121.223 -0.204 0.000 2.007 263 L HA -0.211 4.128 4.340 -0.000 0.000 0.205 263 L C 2.452 179.258 176.870 -0.108 0.000 1.073 263 L CA 1.201 55.961 54.840 -0.134 0.000 0.744 263 L CB -0.501 41.612 42.059 0.090 0.000 0.898 263 L HN 0.278 nan 8.230 nan 0.000 0.435 264 L N -0.647 120.556 121.223 -0.032 0.000 2.005 264 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 264 L C 2.567 179.394 176.870 -0.072 0.000 1.072 264 L CA 1.333 56.159 54.840 -0.022 0.000 0.744 264 L CB -0.485 41.556 42.059 -0.030 0.000 0.895 264 L HN 0.264 nan 8.230 nan 0.000 0.433 265 E N 0.038 120.171 120.200 -0.111 0.000 2.016 265 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 265 E C 2.201 178.714 176.600 -0.145 0.000 0.985 265 E CA 1.107 57.464 56.400 -0.073 0.000 0.802 265 E CB -0.364 29.350 29.700 0.024 0.000 0.762 265 E HN 0.500 nan 8.360 nan 0.000 0.448 266 G N 1.247 109.767 108.800 -0.467 0.000 2.394 266 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 266 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 266 G C 1.611 176.371 174.900 -0.233 0.000 1.165 266 G CA 0.467 45.289 45.100 -0.464 0.000 0.784 266 G HN -0.015 nan 8.290 nan 0.000 0.535 267 K N -0.434 119.799 120.400 -0.277 0.000 2.308 267 K HA 0.308 4.627 4.320 -0.000 0.000 0.197 267 K C 1.694 178.216 176.600 -0.130 0.000 1.049 267 K CA 0.209 56.353 56.287 -0.238 0.000 0.991 267 K CB 0.500 32.772 32.500 -0.379 0.000 0.836 267 K HN 0.318 nan 8.250 nan 0.000 0.500 268 L N -0.398 120.768 121.223 -0.095 0.000 2.906 268 L HA 0.264 4.604 4.340 -0.000 0.000 0.255 268 L C 0.672 177.527 176.870 -0.025 0.000 1.166 268 L CA 0.027 54.841 54.840 -0.044 0.000 0.977 268 L CB 0.754 42.803 42.059 -0.017 0.000 1.313 268 L HN 0.219 nan 8.230 nan 0.000 0.549 269 G N 0.945 109.729 108.800 -0.027 0.000 2.198 269 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 269 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 269 G C 0.398 175.299 174.900 0.002 0.000 1.025 269 G CA 0.263 45.361 45.100 -0.004 0.000 0.769 269 G HN 0.505 nan 8.290 nan 0.000 0.507 270 A N -0.154 122.664 122.820 -0.004 0.000 2.287 270 A HA 0.842 5.162 4.320 -0.000 0.000 0.273 270 A C -0.977 176.612 177.584 0.008 0.000 1.091 270 A CA -0.738 51.297 52.037 -0.003 0.000 0.817 270 A CB 0.541 19.535 19.000 -0.012 0.000 1.069 270 A HN 0.264 nan 8.150 nan 0.000 0.492 271 P HA 0.199 nan 4.420 nan 0.000 0.277 271 P C -0.543 176.749 177.300 -0.013 0.000 1.271 271 P CA -0.806 62.292 63.100 -0.002 0.000 0.795 271 P CB 0.281 31.968 31.700 -0.022 0.000 1.101 272 K N 0.411 120.785 120.400 -0.043 0.000 2.472 272 K HA -0.044 4.276 4.320 -0.000 0.000 0.269 272 K C -0.760 175.770 176.600 -0.118 0.000 1.056 272 K CA 0.259 56.445 56.287 -0.168 0.000 1.158 272 K CB -0.358 31.949 32.500 -0.322 0.000 0.821 272 K HN 0.117 nan 8.250 nan 0.000 0.486 273 V N 5.964 125.833 119.914 -0.075 0.000 2.427 273 V HA 0.046 4.166 4.120 -0.000 0.000 0.268 273 V C 0.202 176.276 176.094 -0.034 0.000 1.046 273 V CA -0.125 62.148 62.300 -0.046 0.000 0.970 273 V CB 1.023 32.829 31.823 -0.029 0.000 1.001 273 V HN 0.685 nan 8.190 nan 0.000 0.476 274 E N 5.138 125.328 120.200 -0.018 0.000 2.130 274 E HA 0.388 4.738 4.350 -0.000 0.000 0.284 274 E C -0.948 175.633 176.600 -0.032 0.000 1.018 274 E CA -0.079 56.324 56.400 0.004 0.000 0.817 274 E CB 1.931 31.693 29.700 0.102 0.000 1.078 274 E HN 0.621 nan 8.360 nan 0.000 0.396 275 F N 2.744 122.593 119.950 -0.168 0.000 2.557 275 F HA 0.215 4.742 4.527 -0.000 0.000 0.316 275 F C -0.427 175.237 175.800 -0.227 0.000 1.141 275 F CA -0.641 57.228 58.000 -0.218 0.000 0.922 275 F CB 1.435 40.318 39.000 -0.194 0.000 1.194 275 F HN 0.363 nan 8.300 nan 0.000 0.443 276 E N 4.354 124.579 120.200 0.043 0.000 2.369 276 E HA 0.681 5.031 4.350 -0.000 0.000 0.270 276 E C -1.982 174.593 176.600 -0.041 0.000 0.909 276 E CA -1.083 55.312 56.400 -0.009 0.000 0.775 276 E CB 2.743 32.405 29.700 -0.064 0.000 1.270 276 E HN 0.328 nan 8.360 nan 0.000 0.445 277 V N 1.629 121.505 119.914 -0.063 0.000 2.513 277 V HA 0.317 4.437 4.120 -0.000 0.000 0.299 277 V C -0.592 175.616 176.094 0.191 0.000 1.035 277 V CA -0.633 61.627 62.300 -0.068 0.000 0.889 277 V CB 1.316 32.976 31.823 -0.271 0.000 0.988 277 V HN 0.643 nan 8.190 nan 0.000 0.440 278 H N 1.904 120.940 119.070 -0.056 0.000 2.466 278 H HA 0.618 5.174 4.556 -0.000 0.000 0.338 278 H C -0.366 175.162 175.328 0.333 0.000 1.091 278 H CA -0.404 55.738 56.048 0.157 0.000 1.207 278 H CB 2.287 32.196 29.762 0.246 0.000 1.466 278 H HN 0.633 nan 8.280 nan 0.000 0.493 279 T N 2.359 117.104 114.554 0.318 0.000 2.896 279 T HA 0.302 4.652 4.350 -0.000 0.000 0.297 279 T C 0.522 175.217 174.700 -0.009 0.000 1.108 279 T CA -0.617 61.574 62.100 0.151 0.000 1.004 279 T CB 1.299 70.195 68.868 0.046 0.000 1.159 279 T HN 0.512 nan 8.240 nan 0.000 0.499 280 L N 1.633 122.713 121.223 -0.239 0.000 2.590 280 L HA 0.546 4.886 4.340 -0.000 0.000 0.227 280 L C 0.886 177.691 176.870 -0.109 0.000 1.099 280 L CA -0.059 54.661 54.840 -0.201 0.000 0.872 280 L CB 0.488 42.325 42.059 -0.371 0.000 1.088 280 L HN 0.695 nan 8.230 nan 0.000 0.479 281 A N 0.295 123.059 122.820 -0.093 0.000 3.005 281 A HA 0.428 4.748 4.320 -0.000 0.000 0.308 281 A C -2.242 175.329 177.584 -0.022 0.000 1.173 281 A CA -0.534 51.476 52.037 -0.045 0.000 0.796 281 A CB 0.373 19.336 19.000 -0.062 0.000 1.325 281 A HN -0.143 nan 8.150 nan 0.000 0.467 282 P HA 0.041 nan 4.420 nan 0.000 0.240 282 P C 0.033 177.355 177.300 0.037 0.000 1.190 282 P CA 0.435 63.533 63.100 -0.003 0.000 0.781 282 P CB 0.132 31.833 31.700 0.002 0.000 0.931 283 E N 1.250 121.484 120.200 0.056 0.000 2.900 283 E HA 0.259 4.609 4.350 -0.000 0.000 0.259 283 E C 1.127 177.745 176.600 0.031 0.000 0.918 283 E CA 1.602 58.034 56.400 0.054 0.000 0.960 283 E CB -1.080 28.642 29.700 0.037 0.000 0.908 283 E HN 0.326 nan 8.360 nan 0.000 0.511 284 G N 2.537 111.360 108.800 0.037 0.000 2.919 284 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.225 284 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.225 284 G C 0.413 175.330 174.900 0.028 0.000 1.117 284 G CA -0.113 44.999 45.100 0.021 0.000 1.033 284 G HN 0.524 nan 8.290 nan 0.000 0.532 285 T N -0.020 114.575 114.554 0.068 0.000 3.235 285 T HA 0.160 4.510 4.350 -0.000 0.000 0.251 285 T C 1.757 176.547 174.700 0.150 0.000 1.060 285 T CA 0.388 62.579 62.100 0.151 0.000 0.949 285 T CB -0.422 68.560 68.868 0.190 0.000 1.020 285 T HN 0.499 nan 8.240 nan 0.000 0.564 286 N N 0.656 119.389 118.700 0.056 0.000 2.449 286 N HA 0.074 4.814 4.740 -0.000 0.000 0.191 286 N C 1.823 177.305 175.510 -0.046 0.000 1.161 286 N CA 0.151 53.219 53.050 0.031 0.000 0.863 286 N CB 0.222 38.713 38.487 0.007 0.000 0.980 286 N HN 0.413 nan 8.380 nan 0.000 0.458 287 A N 0.193 122.949 122.820 -0.106 0.000 1.969 287 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 287 A C 1.635 179.064 177.584 -0.259 0.000 1.169 287 A CA 0.838 52.676 52.037 -0.331 0.000 0.635 287 A CB -0.471 18.308 19.000 -0.368 0.000 0.810 287 A HN 0.177 nan 8.150 nan 0.000 0.445 288 F N -0.248 119.699 119.950 -0.006 0.000 2.113 288 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 288 F C 2.454 178.277 175.800 0.038 0.000 1.103 288 F CA 1.527 59.562 58.000 0.059 0.000 1.248 288 F CB -0.706 38.327 39.000 0.055 0.000 0.999 288 F HN 0.017 nan 8.300 nan 0.000 0.475 289 V N -0.320 119.708 119.914 0.189 0.000 2.255 289 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 289 V C 2.318 178.435 176.094 0.038 0.000 1.051 289 V CA 2.510 64.868 62.300 0.098 0.000 1.018 289 V CB -1.211 30.651 31.823 0.065 0.000 0.641 289 V HN 0.389 nan 8.190 nan 0.000 0.445 290 T N -0.939 113.579 114.554 -0.059 0.000 2.653 290 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 290 T C 1.621 176.257 174.700 -0.108 0.000 1.035 290 T CA 2.042 64.047 62.100 -0.157 0.000 1.154 290 T CB -0.417 68.200 68.868 -0.418 0.000 0.862 290 T HN 0.461 nan 8.240 nan 0.000 0.441 291 Y N 1.589 121.867 120.300 -0.036 0.000 2.502 291 Y HA 0.168 4.718 4.550 -0.000 0.000 0.295 291 Y C 1.903 177.811 175.900 0.014 0.000 1.193 291 Y CA -0.589 57.487 58.100 -0.039 0.000 1.295 291 Y CB -0.588 37.827 38.460 -0.075 0.000 1.059 291 Y HN 0.411 nan 8.280 nan 0.000 0.514 292 E N -0.026 120.272 120.200 0.163 0.000 2.494 292 E HA 0.174 4.524 4.350 -0.000 0.000 0.193 292 E C 0.801 177.461 176.600 0.100 0.000 1.074 292 E CA -0.121 56.356 56.400 0.128 0.000 0.867 292 E CB 0.136 29.902 29.700 0.109 0.000 0.924 292 E HN 0.263 nan 8.360 nan 0.000 0.502 293 A N 1.551 124.433 122.820 0.103 0.000 2.477 293 A HA 0.410 4.730 4.320 -0.000 0.000 0.246 293 A C 0.413 178.037 177.584 0.067 0.000 1.078 293 A CA -0.081 52.004 52.037 0.081 0.000 0.770 293 A CB 0.247 19.303 19.000 0.092 0.000 1.011 293 A HN 0.234 nan 8.150 nan 0.000 0.494 294 A N 2.737 125.583 122.820 0.044 0.000 2.462 294 A HA 0.472 4.792 4.320 -0.000 0.000 0.243 294 A C 1.002 178.591 177.584 0.008 0.000 1.076 294 A CA 0.507 52.555 52.037 0.018 0.000 0.773 294 A CB -0.125 18.873 19.000 -0.003 0.000 1.010 294 A HN 1.766 nan 8.150 nan 0.000 0.493 295 S N 1.504 117.191 115.700 -0.022 0.000 2.558 295 S HA 0.094 4.564 4.470 -0.000 0.000 0.293 295 S C 1.144 175.736 174.600 -0.014 0.000 1.292 295 S CA -0.258 57.931 58.200 -0.018 0.000 1.063 295 S CB -0.180 62.976 63.200 -0.073 0.000 0.831 295 S HN 0.536 nan 8.310 nan 0.000 0.499 296 L N 4.129 125.369 121.223 0.028 0.000 2.131 296 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 296 L C 2.171 179.068 176.870 0.045 0.000 1.087 296 L CA 1.159 56.020 54.840 0.035 0.000 0.767 296 L CB -0.720 41.375 42.059 0.060 0.000 0.917 296 L HN 0.894 nan 8.230 nan 0.000 0.441 297 Y N 1.402 121.678 120.300 -0.040 0.000 2.128 297 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 297 Y C 2.305 178.170 175.900 -0.058 0.000 1.154 297 Y CA 1.534 59.611 58.100 -0.038 0.000 1.149 297 Y CB -0.734 37.702 38.460 -0.040 0.000 0.976 297 Y HN 0.046 nan 8.280 nan 0.000 0.505 298 G N 0.572 109.212 108.800 -0.266 0.000 2.418 298 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 298 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 298 G C 1.743 176.484 174.900 -0.266 0.000 1.158 298 G CA 1.135 46.017 45.100 -0.364 0.000 0.771 298 G HN 0.471 nan 8.290 nan 0.000 0.545 299 L N 0.481 121.607 121.223 -0.162 0.000 2.083 299 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 299 L C 3.339 180.139 176.870 -0.116 0.000 1.083 299 L CA 1.029 55.804 54.840 -0.108 0.000 0.752 299 L CB -0.335 41.691 42.059 -0.055 0.000 0.899 299 L HN 0.344 nan 8.230 nan 0.000 0.433 300 A N -0.779 121.959 122.820 -0.137 0.000 1.970 300 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 300 A C 2.085 179.569 177.584 -0.167 0.000 1.170 300 A CA 0.826 52.795 52.037 -0.112 0.000 0.645 300 A CB -0.209 18.757 19.000 -0.057 0.000 0.816 300 A HN 0.293 nan 8.150 nan 0.000 0.447 301 E N -0.760 119.252 120.200 -0.314 0.000 2.338 301 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 301 E C 1.563 178.062 176.600 -0.168 0.000 1.007 301 E CA 0.747 56.973 56.400 -0.290 0.000 0.849 301 E CB -0.418 29.006 29.700 -0.459 0.000 0.774 301 E HN 0.757 nan 8.360 nan 0.000 0.506 302 G N 1.942 110.655 108.800 -0.146 0.000 2.205 302 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 302 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 302 G C 0.624 175.476 174.900 -0.080 0.000 0.977 302 G CA 0.983 46.028 45.100 -0.092 0.000 0.652 302 G HN 0.215 nan 8.290 nan 0.000 0.539 303 R N 0.225 120.667 120.500 -0.097 0.000 2.783 303 R HA 0.480 4.820 4.340 -0.000 0.000 0.276 303 R C 0.856 177.123 176.300 -0.055 0.000 1.223 303 R CA 0.206 56.266 56.100 -0.068 0.000 1.173 303 R CB 0.113 30.372 30.300 -0.068 0.000 1.157 303 R HN 0.293 nan 8.270 nan 0.000 0.600 304 S N -0.148 115.532 115.700 -0.033 0.000 2.645 304 S HA 0.319 4.789 4.470 -0.000 0.000 0.266 304 S C 0.065 174.656 174.600 -0.014 0.000 1.258 304 S CA 0.102 58.289 58.200 -0.020 0.000 0.990 304 S CB 1.369 64.563 63.200 -0.009 0.000 0.967 304 S HN 0.725 nan 8.310 nan 0.000 0.556 305 A N -0.068 122.753 122.820 0.001 0.000 2.791 305 A HA -0.119 4.201 4.320 -0.000 0.000 0.292 305 A C 0.252 177.850 177.584 0.023 0.000 1.487 305 A CA 0.158 52.211 52.037 0.026 0.000 0.760 305 A CB -2.369 16.655 19.000 0.041 0.000 1.031 305 A HN 0.580 nan 8.150 nan 0.000 0.503 306 V N 1.628 121.523 119.914 -0.031 0.000 2.637 306 V HA 0.456 4.576 4.120 -0.000 0.000 0.296 306 V C 0.846 176.908 176.094 -0.054 0.000 1.046 306 V CA 0.595 62.825 62.300 -0.116 0.000 1.066 306 V CB 0.528 32.277 31.823 -0.123 0.000 0.968 306 V HN 0.896 nan 8.190 nan 0.000 0.483 307 H N 3.051 122.134 119.070 0.021 0.000 2.676 307 H HA 0.715 5.271 4.556 -0.000 0.000 0.352 307 H C -0.065 175.282 175.328 0.031 0.000 1.193 307 H CA -1.296 54.769 56.048 0.029 0.000 1.243 307 H CB 0.543 30.325 29.762 0.034 0.000 1.751 307 H HN 0.486 nan 8.280 nan 0.000 0.567 308 R N -0.065 120.555 120.500 0.200 0.000 2.679 308 R HA 0.221 4.561 4.340 -0.000 0.000 0.268 308 R C 0.880 177.281 176.300 0.168 0.000 1.044 308 R CA 0.299 56.481 56.100 0.136 0.000 1.105 308 R CB 0.448 30.816 30.300 0.114 0.000 0.989 308 R HN 0.864 nan 8.270 nan 0.000 0.447 309 A N 3.878 126.747 122.820 0.082 0.000 1.877 309 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 309 A C 0.959 178.525 177.584 -0.029 0.000 1.186 309 A CA 0.965 53.020 52.037 0.029 0.000 0.620 309 A CB -0.018 18.965 19.000 -0.027 0.000 0.822 309 A HN 0.464 nan 8.150 nan 0.000 0.443 310 I N 0.462 121.006 120.570 -0.044 0.000 2.339 310 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 310 I C 1.516 177.628 176.117 -0.007 0.000 0.994 310 I CA -0.279 60.961 61.300 -0.100 0.000 1.191 310 I CB 1.323 39.156 38.000 -0.279 0.000 1.343 310 I HN 0.546 nan 8.210 nan 0.000 0.458 311 R N 4.892 125.400 120.500 0.013 0.000 2.090 311 R HA 0.107 4.447 4.340 -0.000 0.000 0.228 311 R C 0.289 176.612 176.300 0.038 0.000 1.110 311 R CA 0.828 56.948 56.100 0.033 0.000 0.973 311 R CB 0.535 30.849 30.300 0.024 0.000 0.869 311 R HN 0.682 nan 8.270 nan 0.000 0.440 312 E N 0.013 120.221 120.200 0.013 0.000 2.380 312 E HA 0.232 4.582 4.350 -0.000 0.000 0.281 312 E C -2.118 174.494 176.600 0.019 0.000 0.999 312 E CA -0.841 55.591 56.400 0.054 0.000 0.800 312 E CB 1.738 31.471 29.700 0.055 0.000 1.228 312 E HN 0.087 nan 8.360 nan 0.000 0.436 313 L N 4.578 125.845 121.223 0.074 0.000 2.262 313 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 313 L C -1.583 175.378 176.870 0.152 0.000 1.035 313 L CA -0.349 54.499 54.840 0.013 0.000 0.820 313 L CB 0.436 42.416 42.059 -0.132 0.000 1.204 313 L HN 0.475 nan 8.230 nan 0.000 0.424 314 Y N 5.010 125.294 120.300 -0.027 0.000 2.342 314 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 314 Y C -0.960 174.940 175.900 0.000 0.000 1.067 314 Y CA -1.125 56.942 58.100 -0.055 0.000 1.128 314 Y CB 1.638 39.914 38.460 -0.307 0.000 1.200 314 Y HN 0.317 nan 8.280 nan 0.000 0.464 315 V N 9.162 128.867 119.914 -0.349 0.000 2.266 315 V HA 0.297 4.416 4.120 -0.000 0.000 0.271 315 V C -2.265 173.465 176.094 -0.607 0.000 1.032 315 V CA -1.839 60.258 62.300 -0.339 0.000 0.806 315 V CB 0.680 32.500 31.823 -0.006 0.000 1.052 315 V HN 0.694 nan 8.190 nan 0.000 0.449 316 P HA 0.170 nan 4.420 nan 0.000 0.265 316 P C -2.291 174.959 177.300 -0.083 0.000 1.222 316 P CA -1.113 61.662 63.100 -0.542 0.000 0.767 316 P CB 1.059 32.596 31.700 -0.272 0.000 0.801 317 P HA -0.064 nan 4.420 nan 0.000 0.216 317 P C 0.522 177.883 177.300 0.101 0.000 1.153 317 P CA 1.579 64.716 63.100 0.062 0.000 0.844 317 P CB 0.106 31.848 31.700 0.070 0.000 0.787 318 T N -6.261 108.319 114.554 0.042 0.000 2.843 318 T HA 0.695 5.045 4.350 -0.000 0.000 0.302 318 T C 0.868 175.446 174.700 -0.204 0.000 1.232 318 T CA -0.276 61.840 62.100 0.027 0.000 1.009 318 T CB 1.455 70.360 68.868 0.062 0.000 1.254 318 T HN -0.072 nan 8.240 nan 0.000 0.504 319 A N 0.852 123.532 122.820 -0.233 0.000 1.933 319 A HA 0.291 4.611 4.320 -0.000 0.000 0.218 319 A C 2.536 180.071 177.584 -0.081 0.000 1.175 319 A CA 2.020 53.855 52.037 -0.335 0.000 0.628 319 A CB -1.472 17.504 19.000 -0.041 0.000 0.814 319 A HN 1.413 nan 8.150 nan 0.000 0.444 320 A N 0.007 122.846 122.820 0.032 0.000 1.883 320 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 320 A C 1.847 179.532 177.584 0.168 0.000 1.186 320 A CA 2.209 54.336 52.037 0.149 0.000 0.624 320 A CB -0.780 18.296 19.000 0.127 0.000 0.822 320 A HN 0.578 nan 8.150 nan 0.000 0.444 321 D N -1.073 119.391 120.400 0.107 0.000 2.144 321 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 321 D C 1.781 178.171 176.300 0.150 0.000 0.978 321 D CA 1.069 55.155 54.000 0.143 0.000 0.833 321 D CB -0.115 40.775 40.800 0.150 0.000 0.961 321 D HN 0.242 nan 8.370 nan 0.000 0.470 322 L N 0.682 121.965 121.223 0.099 0.000 2.013 322 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 322 L C 2.135 179.032 176.870 0.046 0.000 1.073 322 L CA 2.307 57.214 54.840 0.112 0.000 0.753 322 L CB -1.176 40.866 42.059 -0.028 0.000 0.890 322 L HN 0.099 nan 8.230 nan 0.000 0.432 323 A N -0.415 122.401 122.820 -0.005 0.000 1.865 323 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 323 A C 2.422 179.934 177.584 -0.120 0.000 1.191 323 A CA 1.994 53.928 52.037 -0.172 0.000 0.623 323 A CB -0.641 18.125 19.000 -0.390 0.000 0.826 323 A HN 0.520 nan 8.150 nan 0.000 0.444 324 R N -1.112 119.457 120.500 0.115 0.000 2.096 324 R HA -0.174 4.166 4.340 -0.000 0.000 0.240 324 R C 2.567 178.970 176.300 0.172 0.000 1.139 324 R CA 1.758 58.017 56.100 0.267 0.000 0.952 324 R CB -0.358 30.110 30.300 0.281 0.000 0.854 324 R HN 0.599 nan 8.270 nan 0.000 0.436 325 R N -0.023 120.521 120.500 0.073 0.000 2.081 325 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 325 R C 2.149 178.496 176.300 0.079 0.000 1.131 325 R CA 1.557 57.652 56.100 -0.008 0.000 0.960 325 R CB -0.318 29.830 30.300 -0.254 0.000 0.856 325 R HN 0.139 nan 8.270 nan 0.000 0.436 326 F N 0.628 120.495 119.950 -0.139 0.000 2.113 326 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 326 F C 1.575 177.325 175.800 -0.083 0.000 1.103 326 F CA 1.096 58.999 58.000 -0.161 0.000 1.248 326 F CB -0.700 38.136 39.000 -0.273 0.000 0.999 326 F HN -0.065 nan 8.300 nan 0.000 0.475 327 F N 0.694 120.592 119.950 -0.087 0.000 2.126 327 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 327 F C 2.667 178.405 175.800 -0.104 0.000 1.096 327 F CA 1.323 59.231 58.000 -0.154 0.000 1.255 327 F CB -1.581 37.437 39.000 0.031 0.000 0.997 327 F HN 0.063 nan 8.300 nan 0.000 0.479 328 A N -0.625 122.301 122.820 0.177 0.000 1.933 328 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 328 A C 2.141 179.753 177.584 0.047 0.000 1.175 328 A CA 1.359 53.456 52.037 0.100 0.000 0.628 328 A CB -1.390 17.667 19.000 0.096 0.000 0.814 328 A HN 0.367 nan 8.150 nan 0.000 0.444 329 F N 0.633 120.537 119.950 -0.076 0.000 2.102 329 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 329 F C 1.892 177.569 175.800 -0.204 0.000 1.105 329 F CA 1.778 59.718 58.000 -0.100 0.000 1.239 329 F CB -0.270 38.715 39.000 -0.025 0.000 0.991 329 F HN 0.143 nan 8.300 nan 0.000 0.474 330 L N 0.054 121.064 121.223 -0.354 0.000 2.046 330 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 330 L C 2.257 178.794 176.870 -0.555 0.000 1.077 330 L CA 1.631 56.010 54.840 -0.768 0.000 0.747 330 L CB -1.010 40.147 42.059 -1.503 0.000 0.896 330 L HN 0.198 nan 8.230 nan 0.000 0.432 331 N N 0.053 118.619 118.700 -0.224 0.000 2.094 331 N HA -0.273 4.467 4.740 -0.000 0.000 0.191 331 N C 1.755 177.227 175.510 -0.064 0.000 1.023 331 N CA 1.819 54.897 53.050 0.047 0.000 0.857 331 N CB 0.086 38.601 38.487 0.046 0.000 1.013 331 N HN 0.397 nan 8.380 nan 0.000 0.426 332 E N -0.632 119.452 120.200 -0.194 0.000 2.045 332 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 332 E C 2.065 178.488 176.600 -0.295 0.000 0.968 332 E CA 0.305 56.578 56.400 -0.212 0.000 0.813 332 E CB -0.117 29.460 29.700 -0.206 0.000 0.780 332 E HN 0.141 nan 8.360 nan 0.000 0.455 333 R N 0.199 120.374 120.500 -0.542 0.000 2.091 333 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 333 R C 1.890 178.021 176.300 -0.283 0.000 1.136 333 R CA 1.767 57.550 56.100 -0.528 0.000 0.959 333 R CB -0.211 29.529 30.300 -0.934 0.000 0.856 333 R HN 0.263 nan 8.270 nan 0.000 0.437 334 M N 1.002 120.467 119.600 -0.224 0.000 2.686 334 M HA 0.010 4.490 4.480 -0.000 0.000 0.246 334 M C 1.377 177.668 176.300 -0.014 0.000 1.096 334 M CA 0.809 56.072 55.300 -0.063 0.000 1.076 334 M CB -0.458 32.198 32.600 0.093 0.000 1.504 334 M HN 0.199 nan 8.290 nan 0.000 0.524 335 E N 0.896 121.064 120.200 -0.053 0.000 2.110 335 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 335 E C 1.884 178.457 176.600 -0.043 0.000 0.988 335 E CA 0.975 57.350 56.400 -0.041 0.000 0.804 335 E CB -0.105 29.559 29.700 -0.061 0.000 0.745 335 E HN 0.519 nan 8.360 nan 0.000 0.458 336 L N 0.729 121.914 121.223 -0.062 0.000 2.549 336 L HA -0.046 4.294 4.340 -0.000 0.000 0.229 336 L C 0.563 177.412 176.870 -0.036 0.000 1.158 336 L CA 0.156 54.965 54.840 -0.052 0.000 0.842 336 L CB -0.003 42.016 42.059 -0.066 0.000 0.952 336 L HN -0.174 nan 8.230 nan 0.000 0.452 337 V N 0.332 120.230 119.914 -0.027 0.000 2.347 337 V HA 0.125 4.245 4.120 -0.000 0.000 0.280 337 V C 0.132 176.220 176.094 -0.010 0.000 1.021 337 V CA -0.841 61.450 62.300 -0.015 0.000 0.847 337 V CB 1.132 32.954 31.823 -0.003 0.000 0.990 337 V HN 0.281 nan 8.190 nan 0.000 0.444 338 N N 3.533 122.224 118.700 -0.014 0.000 2.411 338 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 338 N C 0.818 176.321 175.510 -0.012 0.000 1.266 338 N CA 0.250 53.292 53.050 -0.014 0.000 0.889 338 N CB 0.763 39.241 38.487 -0.015 0.000 1.069 338 N HN 0.893 nan 8.380 nan 0.000 0.476 339 G N 0.000 108.791 108.800 -0.015 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925