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 3bhq_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETRSARKDRE IIQAATAAFI SKGYDGTSXE EIATKAGASK QTVYKHFTDK DATA SEQUENCE ETLFGEVVLS TASQVNDIIE SVTTLLSEAI FXEGGLQQLA RRLIAVLXDE DATA SEQUENCE ELLKLRRLII ANADRXPQLG RAWYEKGFER XLASTASCFQ KLTNRGLIQT DATA SEQUENCE GDPYLAASHL FGXLLWIPXN EAXFTGSNRR SKAELERHAD ASVEAFLAVY DATA SEQUENCE GV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.613 176.600 0.022 0.000 1.382 6 E CA 0.000 56.412 56.400 0.021 0.000 0.976 6 E CB 0.000 29.714 29.700 0.024 0.000 0.812 7 T N 0.335 114.903 114.554 0.024 0.000 2.813 7 T HA 0.401 4.751 4.350 -0.001 0.000 0.297 7 T C 1.483 176.203 174.700 0.033 0.000 1.036 7 T CA 0.437 62.552 62.100 0.025 0.000 1.044 7 T CB 1.430 70.311 68.868 0.022 0.000 0.993 7 T HN 0.680 nan 8.240 nan 0.000 0.535 8 R N 0.981 121.501 120.500 0.034 0.000 2.091 8 R HA -0.062 4.278 4.340 -0.001 0.000 0.238 8 R C 2.911 179.250 176.300 0.065 0.000 1.136 8 R CA 2.402 58.527 56.100 0.041 0.000 0.959 8 R CB -1.730 28.593 30.300 0.038 0.000 0.856 8 R HN 0.756 nan 8.270 nan 0.000 0.437 9 S N -0.426 115.321 115.700 0.079 0.000 2.368 9 S HA 0.024 4.494 4.470 -0.001 0.000 0.225 9 S C 2.405 177.083 174.600 0.130 0.000 1.030 9 S CA 1.382 59.664 58.200 0.137 0.000 0.999 9 S CB -0.498 62.746 63.200 0.075 0.000 0.844 9 S HN 0.854 nan 8.310 nan 0.000 0.459 10 A N 1.749 124.616 122.820 0.079 0.000 1.902 10 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 10 A C 2.173 179.804 177.584 0.079 0.000 1.181 10 A CA 1.641 53.723 52.037 0.075 0.000 0.623 10 A CB -0.720 18.310 19.000 0.050 0.000 0.818 10 A HN 0.599 nan 8.150 nan 0.000 0.443 11 R N -0.416 120.121 120.500 0.061 0.000 2.081 11 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 11 R C 2.193 178.522 176.300 0.048 0.000 1.131 11 R CA 2.014 58.143 56.100 0.049 0.000 0.960 11 R CB -0.199 30.121 30.300 0.034 0.000 0.856 11 R HN 0.343 nan 8.270 nan 0.000 0.436 12 K N 1.047 121.473 120.400 0.044 0.000 2.026 12 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 12 K C 1.518 178.140 176.600 0.036 0.000 1.048 12 K CA 2.186 58.465 56.287 -0.012 0.000 0.929 12 K CB -0.402 32.041 32.500 -0.096 0.000 0.713 12 K HN 0.201 nan 8.250 nan 0.000 0.439 13 D N -0.100 120.383 120.400 0.139 0.000 2.104 13 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 13 D C 2.008 178.467 176.300 0.265 0.000 0.994 13 D CA 1.189 55.375 54.000 0.309 0.000 0.830 13 D CB -0.214 40.748 40.800 0.270 0.000 0.959 13 D HN 0.277 nan 8.370 nan 0.000 0.452 14 R N 0.880 121.472 120.500 0.153 0.000 2.091 14 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 14 R C 2.020 178.360 176.300 0.067 0.000 1.136 14 R CA 1.429 57.591 56.100 0.105 0.000 0.959 14 R CB 0.032 30.376 30.300 0.074 0.000 0.856 14 R HN 0.216 nan 8.270 nan 0.000 0.437 15 E N 0.143 120.372 120.200 0.048 0.000 2.077 15 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 15 E C 2.085 178.681 176.600 -0.007 0.000 0.989 15 E CA 1.512 57.920 56.400 0.014 0.000 0.800 15 E CB -0.113 29.587 29.700 0.001 0.000 0.746 15 E HN 0.406 nan 8.360 nan 0.000 0.452 16 I N 0.969 121.544 120.570 0.010 0.000 2.226 16 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 16 I C 2.322 178.362 176.117 -0.129 0.000 1.100 16 I CA 1.081 62.352 61.300 -0.047 0.000 1.374 16 I CB -0.198 37.828 38.000 0.044 0.000 1.057 16 I HN 0.105 nan 8.210 nan 0.000 0.413 17 I N 0.160 120.680 120.570 -0.084 0.000 2.226 17 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 17 I C 2.695 178.795 176.117 -0.028 0.000 1.100 17 I CA 1.436 62.685 61.300 -0.085 0.000 1.374 17 I CB -0.414 37.593 38.000 0.010 0.000 1.057 17 I HN 0.341 nan 8.210 nan 0.000 0.413 18 Q N 1.011 120.806 119.800 -0.009 0.000 2.050 18 Q HA -0.246 4.094 4.340 -0.001 0.000 0.202 18 Q C 2.345 178.324 176.000 -0.034 0.000 0.980 18 Q CA 2.039 57.839 55.803 -0.004 0.000 0.840 18 Q CB -0.114 28.625 28.738 0.002 0.000 0.898 18 Q HN 0.553 nan 8.270 nan 0.000 0.424 19 A N 0.742 123.523 122.820 -0.066 0.000 1.877 19 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 19 A C 2.290 179.777 177.584 -0.161 0.000 1.186 19 A CA 1.783 53.758 52.037 -0.104 0.000 0.620 19 A CB -1.059 17.872 19.000 -0.115 0.000 0.822 19 A HN 0.565 nan 8.150 nan 0.000 0.443 20 A N -0.993 121.712 122.820 -0.192 0.000 1.933 20 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 20 A C 2.296 179.801 177.584 -0.131 0.000 1.175 20 A CA 2.319 54.172 52.037 -0.307 0.000 0.628 20 A CB -1.306 17.560 19.000 -0.224 0.000 0.814 20 A HN 0.450 nan 8.150 nan 0.000 0.444 21 T N 0.439 115.016 114.554 0.038 0.000 2.684 21 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 21 T C 2.232 176.971 174.700 0.066 0.000 1.036 21 T CA 1.780 63.961 62.100 0.134 0.000 1.148 21 T CB -0.509 68.417 68.868 0.097 0.000 0.863 21 T HN 0.613 nan 8.240 nan 0.000 0.436 22 A N 1.376 124.189 122.820 -0.012 0.000 1.902 22 A HA 0.166 4.486 4.320 -0.001 0.000 0.217 22 A C 2.639 180.182 177.584 -0.067 0.000 1.181 22 A CA 1.857 53.875 52.037 -0.032 0.000 0.623 22 A CB -1.094 17.877 19.000 -0.047 0.000 0.818 22 A HN 0.515 nan 8.150 nan 0.000 0.443 23 A N -0.943 121.781 122.820 -0.160 0.000 1.873 23 A HA 0.041 4.361 4.320 -0.001 0.000 0.215 23 A C 1.914 179.383 177.584 -0.192 0.000 1.186 23 A CA 1.550 53.442 52.037 -0.241 0.000 0.616 23 A CB -0.765 17.985 19.000 -0.417 0.000 0.823 23 A HN 0.427 nan 8.150 nan 0.000 0.442 24 F N 0.067 119.953 119.950 -0.106 0.000 2.134 24 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 24 F C 2.148 177.892 175.800 -0.094 0.000 1.097 24 F CA 0.925 58.841 58.000 -0.140 0.000 1.264 24 F CB -0.627 38.282 39.000 -0.153 0.000 1.001 24 F HN 0.112 nan 8.300 nan 0.000 0.479 25 I N -1.289 119.358 120.570 0.128 0.000 2.286 25 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 25 I C 2.623 178.750 176.117 0.017 0.000 1.115 25 I CA 1.468 62.803 61.300 0.058 0.000 1.392 25 I CB -0.474 37.552 38.000 0.043 0.000 1.065 25 I HN 0.122 nan 8.210 nan 0.000 0.418 26 S N 0.529 116.227 115.700 -0.004 0.000 2.357 26 S HA -0.082 4.388 4.470 -0.001 0.000 0.221 26 S C 1.807 176.393 174.600 -0.023 0.000 1.031 26 S CA 1.227 59.413 58.200 -0.022 0.000 0.982 26 S CB 0.087 63.261 63.200 -0.042 0.000 0.853 26 S HN 0.356 nan 8.310 nan 0.000 0.458 27 K N -0.008 120.376 120.400 -0.027 0.000 2.402 27 K HA 0.349 4.668 4.320 -0.001 0.000 0.204 27 K C 0.689 177.283 176.600 -0.010 0.000 1.056 27 K CA 0.358 56.628 56.287 -0.029 0.000 1.069 27 K CB 1.153 33.618 32.500 -0.058 0.000 0.888 27 K HN 0.463 nan 8.250 nan 0.000 0.546 28 G N 1.255 110.067 108.800 0.020 0.000 2.760 28 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.246 28 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.246 28 G C -0.018 174.923 174.900 0.068 0.000 1.359 28 G CA -0.001 45.114 45.100 0.024 0.000 0.861 28 G HN 0.134 nan 8.290 nan 0.000 0.541 29 Y N 0.496 120.703 120.300 -0.155 0.000 2.084 29 Y HA -0.013 4.537 4.550 -0.001 0.000 0.279 29 Y C 2.802 178.685 175.900 -0.028 0.000 1.119 29 Y CA 2.712 60.686 58.100 -0.210 0.000 1.101 29 Y CB -0.231 37.959 38.460 -0.450 0.000 0.989 29 Y HN 0.529 nan 8.280 nan 0.000 0.484 30 D N -0.501 119.921 120.400 0.036 0.000 2.149 30 D HA -0.135 4.505 4.640 -0.001 0.000 0.198 30 D C 2.172 178.429 176.300 -0.073 0.000 0.990 30 D CA 1.505 55.489 54.000 -0.026 0.000 0.839 30 D CB -0.785 40.051 40.800 0.060 0.000 0.948 30 D HN 0.547 nan 8.370 nan 0.000 0.460 31 G N -0.437 108.333 108.800 -0.050 0.000 2.679 31 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.212 31 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.212 31 G C 0.600 175.443 174.900 -0.095 0.000 1.137 31 G CA 0.376 45.441 45.100 -0.058 0.000 0.787 31 G HN 0.151 nan 8.290 nan 0.000 0.534 32 T N 0.716 115.188 114.554 -0.138 0.000 2.829 32 T HA 0.519 4.869 4.350 -0.001 0.000 0.282 32 T C 0.352 174.908 174.700 -0.239 0.000 0.990 32 T CA -0.321 61.645 62.100 -0.223 0.000 1.028 32 T CB 1.698 70.350 68.868 -0.360 0.000 0.951 32 T HN 0.278 nan 8.240 nan 0.000 0.460 36 E N 1.192 121.317 120.200 -0.126 0.000 2.077 36 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 36 E C 2.025 178.524 176.600 -0.168 0.000 0.989 36 E CA 1.607 57.923 56.400 -0.139 0.000 0.800 36 E CB 0.087 29.691 29.700 -0.160 0.000 0.746 36 E HN 0.361 nan 8.360 nan 0.000 0.452 37 I N 1.062 121.498 120.570 -0.223 0.000 2.179 37 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 37 I C 2.570 178.584 176.117 -0.172 0.000 1.088 37 I CA 0.983 62.135 61.300 -0.247 0.000 1.357 37 I CB -0.348 37.452 38.000 -0.332 0.000 1.051 37 I HN 0.093 nan 8.210 nan 0.000 0.409 38 A N 0.383 123.116 122.820 -0.145 0.000 1.908 38 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 38 A C 2.388 179.925 177.584 -0.078 0.000 1.181 38 A CA 2.556 54.534 52.037 -0.098 0.000 0.627 38 A CB -1.152 17.805 19.000 -0.072 0.000 0.818 38 A HN 0.390 nan 8.150 nan 0.000 0.445 39 T N -0.007 114.501 114.554 -0.078 0.000 2.652 39 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 39 T C 1.949 176.610 174.700 -0.066 0.000 1.039 39 T CA 1.762 63.824 62.100 -0.063 0.000 1.153 39 T CB -0.233 68.598 68.868 -0.061 0.000 0.863 39 T HN 0.525 nan 8.240 nan 0.000 0.428 40 K N 0.945 121.294 120.400 -0.084 0.000 2.103 40 K HA 0.008 4.327 4.320 -0.001 0.000 0.207 40 K C 2.481 179.039 176.600 -0.070 0.000 1.048 40 K CA 1.236 57.475 56.287 -0.080 0.000 0.930 40 K CB -0.223 32.216 32.500 -0.103 0.000 0.716 40 K HN 0.294 nan 8.250 nan 0.000 0.444 41 A N 0.408 123.181 122.820 -0.078 0.000 2.119 41 A HA 0.108 4.428 4.320 -0.001 0.000 0.216 41 A C 1.311 178.866 177.584 -0.049 0.000 1.152 41 A CA 0.944 52.943 52.037 -0.064 0.000 0.708 41 A CB -0.323 18.632 19.000 -0.075 0.000 0.805 41 A HN 0.415 nan 8.150 nan 0.000 0.460 42 G N -1.762 107.010 108.800 -0.046 0.000 2.256 42 G HA2 0.193 4.153 3.960 -0.001 0.000 0.272 42 G HA3 0.193 4.153 3.960 -0.001 0.000 0.272 42 G C 0.118 174.997 174.900 -0.035 0.000 1.076 42 G CA 0.501 45.580 45.100 -0.035 0.000 0.882 42 G HN 1.678 nan 8.290 nan 0.000 0.497 43 A N -0.702 122.094 122.820 -0.041 0.000 2.469 43 A HA 0.980 5.300 4.320 -0.001 0.000 0.299 43 A C 0.435 178.004 177.584 -0.024 0.000 1.098 43 A CA 0.474 52.489 52.037 -0.038 0.000 0.737 43 A CB 1.167 20.131 19.000 -0.060 0.000 1.312 43 A HN 1.945 nan 8.150 nan 0.000 0.414 44 S N 0.279 115.976 115.700 -0.006 0.000 2.593 44 S HA 0.219 4.689 4.470 -0.001 0.000 0.269 44 S C 0.952 175.567 174.600 0.025 0.000 1.334 44 S CA 0.317 58.526 58.200 0.014 0.000 1.015 44 S CB 1.034 64.254 63.200 0.032 0.000 0.912 44 S HN 0.871 nan 8.310 nan 0.000 0.541 45 K N 1.097 121.524 120.400 0.044 0.000 2.057 45 K HA -0.173 4.147 4.320 -0.001 0.000 0.207 45 K C 2.232 178.944 176.600 0.187 0.000 1.049 45 K CA 1.545 57.877 56.287 0.076 0.000 0.931 45 K CB -0.335 32.231 32.500 0.110 0.000 0.714 45 K HN 0.776 nan 8.250 nan 0.000 0.440 46 Q N -0.337 119.568 119.800 0.175 0.000 2.112 46 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 46 Q C 1.990 178.105 176.000 0.192 0.000 0.987 46 Q CA 2.286 58.205 55.803 0.193 0.000 0.858 46 Q CB -0.127 28.679 28.738 0.115 0.000 0.905 46 Q HN 0.377 nan 8.270 nan 0.000 0.420 47 T N 0.315 114.949 114.554 0.134 0.000 2.777 47 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 47 T C 2.006 176.803 174.700 0.162 0.000 1.040 47 T CA 1.182 63.367 62.100 0.141 0.000 1.141 47 T CB -0.178 68.713 68.868 0.039 0.000 0.868 47 T HN 0.054 nan 8.240 nan 0.000 0.444 48 V N 0.344 120.314 119.914 0.094 0.000 2.287 48 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 48 V C 2.117 178.319 176.094 0.179 0.000 1.053 48 V CA 1.616 63.979 62.300 0.105 0.000 1.027 48 V CB -0.806 30.973 31.823 -0.073 0.000 0.646 48 V HN 0.472 nan 8.190 nan 0.000 0.447 49 Y N 0.635 121.036 120.300 0.168 0.000 2.224 49 Y HA -0.168 4.381 4.550 -0.001 0.000 0.289 49 Y C 2.467 178.448 175.900 0.136 0.000 1.146 49 Y CA 1.432 59.622 58.100 0.150 0.000 1.182 49 Y CB -0.423 38.094 38.460 0.096 0.000 0.983 49 Y HN 0.209 nan 8.280 nan 0.000 0.524 50 K N -0.940 119.629 120.400 0.281 0.000 2.057 50 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 50 K C 1.761 178.395 176.600 0.058 0.000 1.049 50 K CA 1.485 57.868 56.287 0.161 0.000 0.931 50 K CB -0.278 32.313 32.500 0.152 0.000 0.714 50 K HN 0.521 nan 8.250 nan 0.000 0.440 51 H N -1.706 117.334 119.070 -0.049 0.000 2.436 51 H HA 0.005 4.560 4.556 -0.001 0.000 0.294 51 H C 0.997 175.922 175.328 -0.672 0.000 1.048 51 H CA 1.039 56.880 56.048 -0.345 0.000 1.353 51 H CB 0.366 29.903 29.762 -0.375 0.000 1.414 51 H HN 0.150 nan 8.280 nan 0.000 0.536 52 F N -0.907 119.145 119.950 0.169 0.000 2.767 52 F HA 0.115 4.641 4.527 -0.000 0.000 0.323 52 F C 1.245 177.126 175.800 0.136 0.000 1.091 52 F CA 0.269 58.346 58.000 0.128 0.000 1.192 52 F CB 0.875 39.938 39.000 0.104 0.000 1.056 52 F HN -0.035 nan 8.300 nan 0.000 0.571 53 T N -0.507 114.220 114.554 0.287 0.000 13.126 53 T HA -0.239 4.111 4.350 -0.001 0.000 0.416 53 T C -0.354 174.566 174.700 0.367 0.000 1.468 53 T CA 1.822 64.085 62.100 0.272 0.000 2.402 53 T CB -1.175 67.800 68.868 0.179 0.000 2.777 53 T HN 0.455 nan 8.240 nan 0.000 0.620 54 D N -0.314 120.281 120.400 0.324 0.000 2.643 54 D HA 0.557 5.197 4.640 -0.001 0.000 0.283 54 D C 0.304 176.752 176.300 0.248 0.000 1.242 54 D CA -0.632 53.560 54.000 0.321 0.000 0.863 54 D CB 0.880 41.850 40.800 0.283 0.000 1.382 54 D HN 0.249 nan 8.370 nan 0.000 0.444 55 K N -0.338 120.196 120.400 0.222 0.000 2.097 55 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 55 K C 1.608 178.462 176.600 0.423 0.000 1.049 55 K CA 1.646 58.069 56.287 0.226 0.000 0.933 55 K CB 0.072 32.614 32.500 0.069 0.000 0.717 55 K HN 0.559 nan 8.250 nan 0.000 0.442 56 E N -0.405 120.058 120.200 0.439 0.000 2.051 56 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 56 E C 1.488 178.257 176.600 0.282 0.000 0.991 56 E CA 1.850 58.486 56.400 0.393 0.000 0.799 56 E CB 0.011 29.862 29.700 0.251 0.000 0.748 56 E HN 0.248 nan 8.360 nan 0.000 0.449 57 T N 1.508 116.214 114.554 0.253 0.000 2.746 57 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 57 T C 1.746 176.601 174.700 0.258 0.000 1.039 57 T CA 1.143 63.383 62.100 0.232 0.000 1.142 57 T CB -0.291 68.725 68.868 0.248 0.000 0.866 57 T HN 0.133 nan 8.240 nan 0.000 0.444 58 L N 0.842 122.220 121.223 0.259 0.000 2.046 58 L HA 0.035 4.375 4.340 -0.001 0.000 0.208 58 L C 1.990 178.997 176.870 0.228 0.000 1.077 58 L CA 1.616 56.501 54.840 0.076 0.000 0.747 58 L CB -1.071 40.934 42.059 -0.091 0.000 0.896 58 L HN 0.190 nan 8.230 nan 0.000 0.432 59 F N 0.728 120.758 119.950 0.134 0.000 2.126 59 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 59 F C 2.231 178.005 175.800 -0.044 0.000 1.096 59 F CA 1.351 59.298 58.000 -0.089 0.000 1.255 59 F CB -1.153 37.651 39.000 -0.326 0.000 0.997 59 F HN 0.158 nan 8.300 nan 0.000 0.479 60 G N -0.074 108.700 108.800 -0.043 0.000 2.440 60 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.218 60 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.218 60 G C 1.588 176.479 174.900 -0.015 0.000 1.154 60 G CA 0.811 45.848 45.100 -0.105 0.000 0.767 60 G HN 0.342 nan 8.290 nan 0.000 0.552 61 E N 0.380 120.627 120.200 0.079 0.000 2.106 61 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 61 E C 2.872 179.525 176.600 0.087 0.000 0.984 61 E CA 0.514 56.984 56.400 0.116 0.000 0.806 61 E CB -0.540 29.288 29.700 0.213 0.000 0.750 61 E HN 0.310 nan 8.360 nan 0.000 0.458 62 V N 1.241 121.209 119.914 0.090 0.000 2.287 62 V HA -0.246 3.874 4.120 -0.001 0.000 0.248 62 V C 2.584 178.724 176.094 0.077 0.000 1.053 62 V CA 1.493 63.869 62.300 0.126 0.000 1.027 62 V CB -0.592 31.407 31.823 0.294 0.000 0.646 62 V HN 0.067 nan 8.190 nan 0.000 0.447 63 V N -0.367 119.529 119.914 -0.030 0.000 2.295 63 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 63 V C 2.289 178.475 176.094 0.154 0.000 1.049 63 V CA 2.109 64.410 62.300 0.002 0.000 1.024 63 V CB -0.523 31.197 31.823 -0.172 0.000 0.648 63 V HN 0.446 nan 8.190 nan 0.000 0.447 64 L N -0.438 120.839 121.223 0.091 0.000 2.046 64 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 64 L C 2.625 179.555 176.870 0.099 0.000 1.077 64 L CA 1.646 56.540 54.840 0.090 0.000 0.747 64 L CB -0.603 41.495 42.059 0.065 0.000 0.896 64 L HN 0.290 nan 8.230 nan 0.000 0.432 65 S N -0.955 114.808 115.700 0.104 0.000 2.368 65 S HA -0.163 4.306 4.470 -0.001 0.000 0.224 65 S C 2.013 176.683 174.600 0.116 0.000 1.029 65 S CA 1.769 60.029 58.200 0.099 0.000 0.988 65 S CB -0.230 63.026 63.200 0.094 0.000 0.838 65 S HN 0.426 nan 8.310 nan 0.000 0.462 66 T N 2.309 116.956 114.554 0.156 0.000 2.777 66 T HA -0.011 4.338 4.350 -0.001 0.000 0.266 66 T C 2.137 177.007 174.700 0.283 0.000 1.040 66 T CA 1.152 63.372 62.100 0.200 0.000 1.141 66 T CB -0.471 68.511 68.868 0.190 0.000 0.868 66 T HN 0.444 nan 8.240 nan 0.000 0.444 67 A N 1.008 124.027 122.820 0.332 0.000 1.908 67 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 67 A C 2.563 180.152 177.584 0.008 0.000 1.181 67 A CA 2.215 54.317 52.037 0.109 0.000 0.627 67 A CB -1.058 17.895 19.000 -0.077 0.000 0.818 67 A HN 0.465 nan 8.150 nan 0.000 0.445 68 S N -0.942 114.779 115.700 0.036 0.000 2.368 68 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 68 S C 2.165 176.780 174.600 0.026 0.000 1.029 68 S CA 1.655 59.863 58.200 0.013 0.000 0.988 68 S CB -0.365 62.850 63.200 0.025 0.000 0.838 68 S HN 0.678 nan 8.310 nan 0.000 0.462 69 Q N 0.122 119.955 119.800 0.056 0.000 2.020 69 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 69 Q C 2.335 178.367 176.000 0.052 0.000 0.982 69 Q CA 1.868 57.704 55.803 0.054 0.000 0.838 69 Q CB -0.378 28.401 28.738 0.068 0.000 0.899 69 Q HN 0.444 nan 8.270 nan 0.000 0.423 70 V N 1.793 121.756 119.914 0.083 0.000 2.287 70 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 70 V C 1.850 177.963 176.094 0.030 0.000 1.053 70 V CA 1.777 64.126 62.300 0.083 0.000 1.027 70 V CB -0.572 31.354 31.823 0.170 0.000 0.646 70 V HN 0.424 nan 8.190 nan 0.000 0.447 71 N N -0.048 118.650 118.700 -0.005 0.000 2.331 71 N HA -0.140 4.599 4.740 -0.001 0.000 0.180 71 N C 1.485 176.976 175.510 -0.032 0.000 1.019 71 N CA 1.305 54.328 53.050 -0.044 0.000 0.881 71 N CB -0.215 38.215 38.487 -0.094 0.000 0.972 71 N HN 0.494 nan 8.380 nan 0.000 0.435 72 D N 1.143 121.534 120.400 -0.015 0.000 2.144 72 D HA -0.039 4.601 4.640 -0.001 0.000 0.199 72 D C 2.088 178.382 176.300 -0.010 0.000 0.984 72 D CA 0.465 54.458 54.000 -0.012 0.000 0.834 72 D CB -0.132 40.668 40.800 -0.001 0.000 0.955 72 D HN 0.291 nan 8.370 nan 0.000 0.465 73 I N 0.550 121.119 120.570 -0.002 0.000 2.179 73 I HA -0.228 3.942 4.170 -0.001 0.000 0.242 73 I C 2.373 178.482 176.117 -0.013 0.000 1.088 73 I CA 0.812 62.110 61.300 -0.002 0.000 1.357 73 I CB -0.142 37.863 38.000 0.008 0.000 1.051 73 I HN -0.049 nan 8.210 nan 0.000 0.409 74 I N 0.443 121.004 120.570 -0.016 0.000 2.286 74 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 74 I C 2.604 178.696 176.117 -0.042 0.000 1.115 74 I CA 1.392 62.675 61.300 -0.027 0.000 1.392 74 I CB -0.358 37.633 38.000 -0.015 0.000 1.065 74 I HN 0.296 nan 8.210 nan 0.000 0.418 75 E N 0.900 121.073 120.200 -0.044 0.000 2.110 75 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 75 E C 2.285 178.862 176.600 -0.039 0.000 0.988 75 E CA 1.704 58.074 56.400 -0.050 0.000 0.804 75 E CB 0.064 29.735 29.700 -0.048 0.000 0.745 75 E HN 0.543 nan 8.360 nan 0.000 0.458 76 S N 0.229 115.912 115.700 -0.028 0.000 2.368 76 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 76 S C 2.240 176.826 174.600 -0.024 0.000 1.030 76 S CA 1.571 59.758 58.200 -0.021 0.000 0.999 76 S CB -0.891 62.301 63.200 -0.014 0.000 0.844 76 S HN 0.301 nan 8.310 nan 0.000 0.459 77 V N 1.654 121.550 119.914 -0.030 0.000 2.379 77 V HA -0.082 4.038 4.120 -0.001 0.000 0.245 77 V C 2.808 178.876 176.094 -0.042 0.000 1.044 77 V CA 1.985 64.265 62.300 -0.034 0.000 1.036 77 V CB -2.211 29.588 31.823 -0.040 0.000 0.664 77 V HN 0.745 nan 8.190 nan 0.000 0.453 78 T N -0.017 114.503 114.554 -0.057 0.000 2.821 78 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 78 T C 2.004 176.676 174.700 -0.047 0.000 1.046 78 T CA 2.222 64.279 62.100 -0.072 0.000 1.139 78 T CB -1.327 67.472 68.868 -0.116 0.000 0.871 78 T HN 0.776 nan 8.240 nan 0.000 0.454 79 T N 1.160 115.691 114.554 -0.038 0.000 2.788 79 T HA 0.063 4.413 4.350 -0.001 0.000 0.268 79 T C 2.033 176.727 174.700 -0.010 0.000 1.044 79 T CA 0.934 63.020 62.100 -0.023 0.000 1.139 79 T CB -0.863 67.993 68.868 -0.021 0.000 0.867 79 T HN 0.351 nan 8.240 nan 0.000 0.454 80 L N 0.096 121.313 121.223 -0.010 0.000 2.017 80 L HA 0.029 4.369 4.340 -0.001 0.000 0.208 80 L C 2.645 179.518 176.870 0.006 0.000 1.073 80 L CA 1.032 55.871 54.840 -0.001 0.000 0.745 80 L CB -0.642 41.416 42.059 -0.002 0.000 0.894 80 L HN 0.236 nan 8.230 nan 0.000 0.432 81 L N -0.059 121.164 121.223 -0.000 0.000 2.079 81 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 81 L C 2.761 179.650 176.870 0.030 0.000 1.081 81 L CA 2.187 57.033 54.840 0.012 0.000 0.752 81 L CB -0.702 41.363 42.059 0.009 0.000 0.896 81 L HN 0.398 nan 8.230 nan 0.000 0.433 82 S N -1.497 114.219 115.700 0.026 0.000 2.442 82 S HA -0.126 4.344 4.470 -0.001 0.000 0.236 82 S C 1.527 176.148 174.600 0.035 0.000 1.007 82 S CA 1.170 59.392 58.200 0.037 0.000 0.965 82 S CB -0.507 62.705 63.200 0.021 0.000 0.773 82 S HN 0.612 nan 8.310 nan 0.000 0.504 83 E N 1.101 121.318 120.200 0.028 0.000 2.481 83 E HA 0.454 4.804 4.350 -0.001 0.000 0.198 83 E C 0.734 177.356 176.600 0.036 0.000 1.027 83 E CA 0.329 56.747 56.400 0.029 0.000 0.900 83 E CB 0.390 30.103 29.700 0.022 0.000 0.993 83 E HN 0.673 nan 8.360 nan 0.000 0.482 84 A N 0.845 123.689 122.820 0.040 0.000 2.346 84 A HA 0.360 4.680 4.320 -0.001 0.000 0.252 84 A C 1.217 178.840 177.584 0.065 0.000 1.089 84 A CA -0.192 51.876 52.037 0.051 0.000 0.797 84 A CB 0.356 19.380 19.000 0.040 0.000 1.047 84 A HN 0.078 nan 8.150 nan 0.000 0.494 85 I N -1.030 119.597 120.570 0.096 0.000 2.947 85 I HA 0.150 4.319 4.170 -0.001 0.000 0.263 85 I C 0.752 176.978 176.117 0.183 0.000 1.130 85 I CA 0.379 61.749 61.300 0.117 0.000 1.448 85 I CB -0.124 37.945 38.000 0.114 0.000 1.222 85 I HN 0.672 nan 8.210 nan 0.000 0.453 89 G N 0.815 108.872 108.800 -1.239 0.000 2.418 89 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 89 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 89 G C 1.332 176.058 174.900 -0.289 0.000 1.158 89 G CA 1.208 46.006 45.100 -0.503 0.000 0.771 89 G HN 0.365 nan 8.290 nan 0.000 0.545 90 G N 0.906 109.493 108.800 -0.355 0.000 2.421 90 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 90 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 90 G C 1.819 176.647 174.900 -0.119 0.000 1.171 90 G CA 0.775 45.782 45.100 -0.155 0.000 0.775 90 G HN 0.414 nan 8.290 nan 0.000 0.543 91 L N -0.158 120.978 121.223 -0.145 0.000 2.093 91 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 91 L C 3.154 179.957 176.870 -0.111 0.000 1.085 91 L CA 1.045 55.818 54.840 -0.110 0.000 0.755 91 L CB -0.395 41.601 42.059 -0.104 0.000 0.904 91 L HN 0.271 nan 8.230 nan 0.000 0.435 92 Q N -0.649 119.085 119.800 -0.110 0.000 2.096 92 Q HA -0.242 4.098 4.340 -0.001 0.000 0.204 92 Q C 2.342 178.304 176.000 -0.064 0.000 0.982 92 Q CA 1.320 57.078 55.803 -0.075 0.000 0.850 92 Q CB -0.081 28.625 28.738 -0.054 0.000 0.901 92 Q HN 0.472 nan 8.270 nan 0.000 0.422 93 Q N 0.332 120.095 119.800 -0.061 0.000 2.084 93 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 93 Q C 2.225 178.189 176.000 -0.059 0.000 0.978 93 Q CA 0.951 56.728 55.803 -0.044 0.000 0.844 93 Q CB -0.442 28.279 28.738 -0.028 0.000 0.898 93 Q HN 0.302 nan 8.270 nan 0.000 0.426 94 L N 0.720 121.898 121.223 -0.075 0.000 1.989 94 L HA -0.117 4.222 4.340 -0.001 0.000 0.211 94 L C 2.155 178.947 176.870 -0.130 0.000 1.071 94 L CA 2.366 57.148 54.840 -0.097 0.000 0.749 94 L CB -0.954 41.045 42.059 -0.100 0.000 0.890 94 L HN 0.125 nan 8.230 nan 0.000 0.431 95 A N -0.493 122.245 122.820 -0.136 0.000 1.902 95 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 95 A C 2.412 179.931 177.584 -0.108 0.000 1.181 95 A CA 1.737 53.681 52.037 -0.155 0.000 0.623 95 A CB -0.548 18.372 19.000 -0.134 0.000 0.818 95 A HN 0.531 nan 8.150 nan 0.000 0.443 96 R N -0.929 119.529 120.500 -0.070 0.000 2.081 96 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 96 R C 2.394 178.666 176.300 -0.047 0.000 1.131 96 R CA 1.250 57.325 56.100 -0.042 0.000 0.960 96 R CB -0.246 30.039 30.300 -0.025 0.000 0.856 96 R HN 0.337 nan 8.270 nan 0.000 0.436 97 R N 0.759 121.224 120.500 -0.057 0.000 2.075 97 R HA -0.061 4.278 4.340 -0.001 0.000 0.232 97 R C 2.346 178.606 176.300 -0.067 0.000 1.126 97 R CA 1.075 57.144 56.100 -0.051 0.000 0.963 97 R CB -0.680 29.591 30.300 -0.049 0.000 0.858 97 R HN 0.280 nan 8.270 nan 0.000 0.435 98 L N 0.308 121.462 121.223 -0.115 0.000 2.017 98 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 98 L C 2.562 179.366 176.870 -0.111 0.000 1.073 98 L CA 1.164 55.909 54.840 -0.158 0.000 0.745 98 L CB -0.353 41.500 42.059 -0.344 0.000 0.894 98 L HN 0.123 nan 8.230 nan 0.000 0.432 99 I N -0.636 119.878 120.570 -0.093 0.000 2.394 99 I HA -0.253 3.917 4.170 -0.001 0.000 0.251 99 I C 2.604 178.705 176.117 -0.026 0.000 1.136 99 I CA 1.010 62.282 61.300 -0.047 0.000 1.425 99 I CB 0.010 38.001 38.000 -0.015 0.000 1.079 99 I HN 0.210 nan 8.210 nan 0.000 0.425 100 A N -0.023 122.782 122.820 -0.025 0.000 1.877 100 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 100 A C 2.292 179.872 177.584 -0.006 0.000 1.186 100 A CA 1.873 53.902 52.037 -0.014 0.000 0.620 100 A CB -0.989 18.003 19.000 -0.013 0.000 0.822 100 A HN 0.292 nan 8.150 nan 0.000 0.443 101 V N 0.235 120.145 119.914 -0.007 0.000 2.295 101 V HA -0.136 3.984 4.120 -0.001 0.000 0.246 101 V C 1.646 177.757 176.094 0.028 0.000 1.049 101 V CA 1.191 63.498 62.300 0.012 0.000 1.024 101 V CB -0.817 31.015 31.823 0.014 0.000 0.648 101 V HN 0.443 nan 8.190 nan 0.000 0.447 105 E N 2.578 122.772 120.200 -0.010 0.000 2.118 105 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 105 E C 1.130 177.720 176.600 -0.017 0.000 0.992 105 E CA 2.382 58.773 56.400 -0.015 0.000 0.804 105 E CB -0.047 29.645 29.700 -0.013 0.000 0.741 105 E HN 0.665 nan 8.360 nan 0.000 0.458 106 E N -0.543 119.652 120.200 -0.009 0.000 2.072 106 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 106 E C 2.261 178.851 176.600 -0.016 0.000 0.982 106 E CA 1.107 57.502 56.400 -0.007 0.000 0.803 106 E CB -0.266 29.436 29.700 0.004 0.000 0.755 106 E HN 0.296 nan 8.360 nan 0.000 0.453 107 L N 1.205 122.420 121.223 -0.015 0.000 2.046 107 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 107 L C 2.047 178.870 176.870 -0.079 0.000 1.077 107 L CA 1.531 56.350 54.840 -0.035 0.000 0.747 107 L CB -0.364 41.699 42.059 0.007 0.000 0.896 107 L HN 0.113 nan 8.230 nan 0.000 0.432 108 L N -0.803 120.386 121.223 -0.057 0.000 2.042 108 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 108 L C 2.584 179.400 176.870 -0.090 0.000 1.076 108 L CA 1.540 56.335 54.840 -0.075 0.000 0.749 108 L CB -0.590 41.436 42.059 -0.055 0.000 0.893 108 L HN 0.254 nan 8.230 nan 0.000 0.432 109 K N -0.244 120.118 120.400 -0.064 0.000 2.026 109 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 109 K C 2.044 178.607 176.600 -0.062 0.000 1.048 109 K CA 1.274 57.530 56.287 -0.053 0.000 0.929 109 K CB -0.327 32.157 32.500 -0.026 0.000 0.713 109 K HN 0.063 nan 8.250 nan 0.000 0.439 110 L N 1.520 122.700 121.223 -0.071 0.000 2.046 110 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 110 L C 2.368 179.114 176.870 -0.207 0.000 1.077 110 L CA 1.605 56.393 54.840 -0.087 0.000 0.747 110 L CB -0.302 41.698 42.059 -0.098 0.000 0.896 110 L HN 0.054 nan 8.230 nan 0.000 0.432 111 R N -0.899 119.427 120.500 -0.289 0.000 2.081 111 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 111 R C 2.440 178.596 176.300 -0.240 0.000 1.131 111 R CA 1.371 57.244 56.100 -0.378 0.000 0.960 111 R CB -0.111 29.998 30.300 -0.318 0.000 0.856 111 R HN 0.349 nan 8.270 nan 0.000 0.436 112 R N 0.178 120.579 120.500 -0.166 0.000 2.081 112 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 112 R C 2.396 178.640 176.300 -0.093 0.000 1.131 112 R CA 1.427 57.447 56.100 -0.133 0.000 0.960 112 R CB -0.400 29.834 30.300 -0.109 0.000 0.856 112 R HN 0.265 nan 8.270 nan 0.000 0.436 113 L N 0.444 121.632 121.223 -0.058 0.000 2.079 113 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 113 L C 2.384 179.285 176.870 0.052 0.000 1.081 113 L CA 1.274 56.121 54.840 0.013 0.000 0.752 113 L CB -0.402 41.699 42.059 0.071 0.000 0.896 113 L HN 0.193 nan 8.230 nan 0.000 0.433 114 I N -0.228 120.317 120.570 -0.042 0.000 2.179 114 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 114 I C 2.421 178.481 176.117 -0.096 0.000 1.088 114 I CA 1.519 62.746 61.300 -0.122 0.000 1.357 114 I CB -0.210 37.615 38.000 -0.291 0.000 1.051 114 I HN 0.140 nan 8.210 nan 0.000 0.409 115 I N 0.745 121.248 120.570 -0.112 0.000 2.208 115 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 115 I C 2.775 178.852 176.117 -0.065 0.000 1.097 115 I CA 1.397 62.643 61.300 -0.090 0.000 1.363 115 I CB -0.493 37.439 38.000 -0.115 0.000 1.051 115 I HN 0.206 nan 8.210 nan 0.000 0.413 116 A N 0.524 123.309 122.820 -0.057 0.000 1.940 116 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 116 A C 1.913 179.475 177.584 -0.038 0.000 1.176 116 A CA 1.787 53.800 52.037 -0.040 0.000 0.631 116 A CB -0.483 18.498 19.000 -0.032 0.000 0.814 116 A HN 0.481 nan 8.150 nan 0.000 0.446 117 N N -0.779 117.899 118.700 -0.037 0.000 2.236 117 N HA 0.209 4.948 4.740 -0.001 0.000 0.196 117 N C 1.479 176.949 175.510 -0.067 0.000 1.114 117 N CA 0.747 53.763 53.050 -0.057 0.000 0.859 117 N CB 0.277 38.738 38.487 -0.044 0.000 0.982 117 N HN 0.446 nan 8.380 nan 0.000 0.493 118 A N 0.888 123.672 122.820 -0.060 0.000 2.015 118 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 118 A C 1.952 179.504 177.584 -0.053 0.000 1.163 118 A CA 1.443 53.444 52.037 -0.060 0.000 0.646 118 A CB -0.266 18.703 19.000 -0.052 0.000 0.806 118 A HN 0.138 nan 8.150 nan 0.000 0.448 119 D N -0.179 120.193 120.400 -0.046 0.000 2.103 119 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 119 D C 1.485 177.763 176.300 -0.037 0.000 0.978 119 D CA 1.097 55.075 54.000 -0.038 0.000 0.829 119 D CB -0.045 40.737 40.800 -0.029 0.000 0.981 119 D HN 0.680 nan 8.370 nan 0.000 0.464 123 Q N 1.453 121.239 119.800 -0.024 0.000 2.124 123 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 123 Q C 1.887 177.874 176.000 -0.023 0.000 0.977 123 Q CA 1.573 57.368 55.803 -0.014 0.000 0.850 123 Q CB -0.657 28.078 28.738 -0.007 0.000 0.901 123 Q HN 0.532 nan 8.270 nan 0.000 0.429 124 L N 0.789 121.975 121.223 -0.061 0.000 2.027 124 L HA 0.023 4.363 4.340 -0.001 0.000 0.206 124 L C 2.378 179.216 176.870 -0.054 0.000 1.074 124 L CA 1.788 56.559 54.840 -0.114 0.000 0.745 124 L CB -0.765 41.149 42.059 -0.241 0.000 0.898 124 L HN 0.345 nan 8.230 nan 0.000 0.433 125 G N -0.620 108.160 108.800 -0.035 0.000 2.418 125 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.217 125 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.217 125 G C 1.628 176.591 174.900 0.105 0.000 1.158 125 G CA 0.798 45.918 45.100 0.032 0.000 0.771 125 G HN 0.299 nan 8.290 nan 0.000 0.545 126 R N 1.111 121.648 120.500 0.061 0.000 2.096 126 R HA 0.106 4.446 4.340 -0.001 0.000 0.235 126 R C 2.708 179.080 176.300 0.120 0.000 1.127 126 R CA 1.753 57.913 56.100 0.100 0.000 0.968 126 R CB -0.750 29.580 30.300 0.050 0.000 0.861 126 R HN 0.242 nan 8.270 nan 0.000 0.440 127 A N 0.211 123.077 122.820 0.078 0.000 1.877 127 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 127 A C 2.211 179.840 177.584 0.074 0.000 1.186 127 A CA 1.361 53.432 52.037 0.055 0.000 0.620 127 A CB -1.277 17.744 19.000 0.034 0.000 0.822 127 A HN 0.698 nan 8.150 nan 0.000 0.443 128 W N -0.682 120.616 121.300 -0.003 0.000 2.358 128 W HA -0.241 4.419 4.660 -0.000 0.000 0.303 128 W C 2.027 178.607 176.519 0.102 0.000 1.208 128 W CA 1.958 59.318 57.345 0.024 0.000 1.274 128 W CB -0.477 28.984 29.460 0.000 0.000 1.138 128 W HN 0.507 nan 8.180 nan 0.000 0.515 129 Y N 1.803 122.097 120.300 -0.010 0.000 2.128 129 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 129 Y C 2.458 178.323 175.900 -0.058 0.000 1.154 129 Y CA 2.817 60.892 58.100 -0.041 0.000 1.149 129 Y CB -0.726 37.723 38.460 -0.019 0.000 0.976 129 Y HN 0.035 nan 8.280 nan 0.000 0.505 130 E N -0.646 119.488 120.200 -0.109 0.000 2.051 130 E HA -0.123 4.226 4.350 -0.001 0.000 0.189 130 E C 1.863 178.320 176.600 -0.238 0.000 0.979 130 E CA 1.032 57.322 56.400 -0.182 0.000 0.803 130 E CB 0.028 29.701 29.700 -0.044 0.000 0.761 130 E HN 0.271 nan 8.360 nan 0.000 0.451 131 K N -0.106 120.152 120.400 -0.236 0.000 2.356 131 K HA 0.115 4.434 4.320 -0.001 0.000 0.195 131 K C 1.518 177.866 176.600 -0.420 0.000 1.037 131 K CA 0.548 56.684 56.287 -0.251 0.000 1.014 131 K CB 0.694 33.105 32.500 -0.148 0.000 0.815 131 K HN 0.131 nan 8.250 nan 0.000 0.507 132 G N 0.257 108.607 108.800 -0.749 0.000 2.687 132 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.222 132 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.222 132 G C 1.259 175.655 174.900 -0.840 0.000 1.445 132 G CA -0.184 44.138 45.100 -1.296 0.000 0.836 132 G HN 0.120 nan 8.290 nan 0.000 0.598 133 F N 1.746 121.119 119.950 -0.962 0.000 2.046 133 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 133 F C 2.758 178.287 175.800 -0.451 0.000 1.123 133 F CA 2.488 60.213 58.000 -0.459 0.000 1.199 133 F CB -0.060 38.789 39.000 -0.251 0.000 0.972 133 F HN 0.240 nan 8.300 nan 0.000 0.474 134 E N 0.005 119.980 120.200 -0.374 0.000 2.150 134 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 134 E C 1.376 177.784 176.600 -0.319 0.000 0.985 134 E CA 0.319 56.507 56.400 -0.353 0.000 0.814 134 E CB -0.173 29.335 29.700 -0.319 0.000 0.752 134 E HN 0.325 nan 8.360 nan 0.000 0.466 138 A N 0.276 122.923 122.820 -0.288 0.000 1.902 138 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 138 A C 2.259 179.745 177.584 -0.163 0.000 1.181 138 A CA 2.460 54.448 52.037 -0.081 0.000 0.623 138 A CB -0.487 18.496 19.000 -0.028 0.000 0.818 138 A HN 0.372 nan 8.150 nan 0.000 0.443 139 S N -0.457 115.122 115.700 -0.203 0.000 2.368 139 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 139 S C 2.060 176.516 174.600 -0.240 0.000 1.030 139 S CA 1.801 59.894 58.200 -0.177 0.000 0.999 139 S CB -0.520 62.592 63.200 -0.148 0.000 0.844 139 S HN 0.715 nan 8.310 nan 0.000 0.459 140 T N 2.384 116.732 114.554 -0.344 0.000 2.746 140 T HA -0.024 4.325 4.350 -0.001 0.000 0.267 140 T C 2.154 176.413 174.700 -0.734 0.000 1.039 140 T CA 1.200 62.963 62.100 -0.561 0.000 1.142 140 T CB -0.512 68.031 68.868 -0.542 0.000 0.866 140 T HN 0.453 nan 8.240 nan 0.000 0.444 141 A N 1.008 123.535 122.820 -0.487 0.000 1.940 141 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 141 A C 2.573 180.094 177.584 -0.105 0.000 1.176 141 A CA 2.051 53.942 52.037 -0.243 0.000 0.631 141 A CB -1.030 17.929 19.000 -0.069 0.000 0.814 141 A HN 0.434 nan 8.150 nan 0.000 0.446 142 S N -1.343 114.286 115.700 -0.118 0.000 2.368 142 S HA -0.205 4.265 4.470 -0.001 0.000 0.225 142 S C 2.090 176.672 174.600 -0.030 0.000 1.030 142 S CA 1.495 59.662 58.200 -0.055 0.000 0.999 142 S CB -0.864 62.298 63.200 -0.063 0.000 0.844 142 S HN 0.780 nan 8.310 nan 0.000 0.459 143 C N 1.053 120.305 119.300 -0.079 0.000 2.432 143 C HA -0.030 4.430 4.460 -0.001 0.000 0.277 143 C C 2.328 177.414 174.990 0.160 0.000 1.249 143 C CA 0.795 59.809 59.018 -0.007 0.000 1.725 143 C CB -2.038 25.652 27.740 -0.082 0.000 2.028 143 C HN 0.614 nan 8.230 nan 0.000 0.477 144 F N 1.279 121.216 119.950 -0.023 0.000 2.171 144 F HA -0.087 4.440 4.527 -0.001 0.000 0.300 144 F C 2.568 178.366 175.800 -0.003 0.000 1.090 144 F CA 1.688 59.685 58.000 -0.006 0.000 1.293 144 F CB -1.631 37.359 39.000 -0.017 0.000 1.013 144 F HN 0.448 nan 8.300 nan 0.000 0.486 145 Q N 0.725 120.636 119.800 0.185 0.000 2.061 145 Q HA -0.274 4.066 4.340 -0.001 0.000 0.204 145 Q C 2.360 178.406 176.000 0.076 0.000 0.984 145 Q CA 2.210 58.072 55.803 0.098 0.000 0.846 145 Q CB -0.155 28.618 28.738 0.060 0.000 0.902 145 Q HN 0.396 nan 8.270 nan 0.000 0.421 146 K N 0.018 120.462 120.400 0.072 0.000 2.057 146 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 146 K C 2.104 178.742 176.600 0.063 0.000 1.050 146 K CA 1.229 57.549 56.287 0.055 0.000 0.935 146 K CB -0.134 32.392 32.500 0.043 0.000 0.715 146 K HN 0.263 nan 8.250 nan 0.000 0.439 147 L N 0.472 121.749 121.223 0.091 0.000 2.083 147 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 147 L C 2.377 179.280 176.870 0.054 0.000 1.083 147 L CA 1.472 56.359 54.840 0.078 0.000 0.752 147 L CB -0.617 41.505 42.059 0.105 0.000 0.899 147 L HN 0.289 nan 8.230 nan 0.000 0.433 148 T N -0.574 114.013 114.554 0.056 0.000 2.777 148 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 148 T C 1.704 176.423 174.700 0.032 0.000 1.040 148 T CA 1.268 63.389 62.100 0.036 0.000 1.141 148 T CB -0.236 68.653 68.868 0.036 0.000 0.868 148 T HN 0.294 nan 8.240 nan 0.000 0.444 149 N N 1.261 119.983 118.700 0.036 0.000 2.205 149 N HA -0.044 4.696 4.740 -0.001 0.000 0.186 149 N C 1.701 177.227 175.510 0.026 0.000 1.015 149 N CA 0.890 53.957 53.050 0.028 0.000 0.862 149 N CB -0.183 38.320 38.487 0.027 0.000 0.986 149 N HN 0.408 nan 8.380 nan 0.000 0.429 150 R N -0.249 120.270 120.500 0.031 0.000 2.310 150 R HA 0.137 4.477 4.340 -0.001 0.000 0.202 150 R C 0.809 177.125 176.300 0.028 0.000 0.933 150 R CA 0.421 56.538 56.100 0.029 0.000 1.054 150 R CB 0.139 30.459 30.300 0.034 0.000 0.985 150 R HN 0.181 nan 8.270 nan 0.000 0.489 151 G N 1.176 109.991 108.800 0.026 0.000 2.160 151 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.251 151 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.251 151 G C 0.579 175.493 174.900 0.024 0.000 1.008 151 G CA 0.148 45.261 45.100 0.022 0.000 0.724 151 G HN 0.311 nan 8.290 nan 0.000 0.514 152 L N -0.492 120.748 121.223 0.028 0.000 2.354 152 L HA 0.443 4.783 4.340 -0.001 0.000 0.212 152 L C 1.664 178.548 176.870 0.022 0.000 1.091 152 L CA 1.024 55.884 54.840 0.032 0.000 0.828 152 L CB -0.109 41.975 42.059 0.042 0.000 0.973 152 L HN 0.631 nan 8.230 nan 0.000 0.461 153 I N -4.417 116.159 120.570 0.010 0.000 3.279 153 I HA 0.535 4.704 4.170 -0.001 0.000 0.315 153 I C -1.119 174.991 176.117 -0.012 0.000 1.187 153 I CA -0.924 60.368 61.300 -0.013 0.000 0.953 153 I CB 2.111 40.081 38.000 -0.049 0.000 1.279 153 I HN -0.317 nan 8.210 nan 0.000 0.465 154 Q N 2.643 122.434 119.800 -0.015 0.000 2.771 154 Q HA 0.377 4.716 4.340 -0.001 0.000 0.247 154 Q C -1.309 174.720 176.000 0.048 0.000 0.986 154 Q CA -0.400 55.411 55.803 0.013 0.000 0.713 154 Q CB 0.782 29.528 28.738 0.015 0.000 1.241 154 Q HN 0.775 nan 8.270 nan 0.000 0.488 155 T N -0.563 113.983 114.554 -0.013 0.000 3.053 155 T HA 0.505 4.855 4.350 -0.001 0.000 0.363 155 T C 1.107 175.814 174.700 0.011 0.000 1.239 155 T CA -0.199 61.864 62.100 -0.060 0.000 1.071 155 T CB 1.049 69.783 68.868 -0.224 0.000 1.089 155 T HN 0.461 nan 8.240 nan 0.000 0.527 156 G N 1.684 110.514 108.800 0.051 0.000 2.448 156 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.219 156 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.219 156 G C 0.513 175.438 174.900 0.043 0.000 1.127 156 G CA 0.344 45.472 45.100 0.047 0.000 0.766 156 G HN 0.702 nan 8.290 nan 0.000 0.552 157 D N -0.653 119.773 120.400 0.043 0.000 2.404 157 D HA 0.316 4.956 4.640 -0.001 0.000 0.267 157 D C -1.748 174.571 176.300 0.031 0.000 1.194 157 D CA -2.079 51.947 54.000 0.042 0.000 0.910 157 D CB 1.646 42.476 40.800 0.049 0.000 1.090 157 D HN -0.042 nan 8.370 nan 0.000 0.511 158 P HA -0.147 nan 4.420 nan 0.000 0.216 158 P C 1.211 178.570 177.300 0.098 0.000 1.150 158 P CA 0.831 64.001 63.100 0.117 0.000 0.837 158 P CB 0.111 31.887 31.700 0.127 0.000 0.786 159 Y N -0.016 120.253 120.300 -0.053 0.000 2.242 159 Y HA -0.135 4.414 4.550 -0.001 0.000 0.291 159 Y C 2.189 178.015 175.900 -0.123 0.000 1.137 159 Y CA 0.961 58.995 58.100 -0.110 0.000 1.181 159 Y CB -0.841 37.553 38.460 -0.111 0.000 0.989 159 Y HN -0.221 nan 8.280 nan 0.000 0.527 160 L N 0.491 121.737 121.223 0.038 0.000 2.017 160 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 160 L C 2.450 179.119 176.870 -0.335 0.000 1.073 160 L CA 2.226 56.976 54.840 -0.150 0.000 0.745 160 L CB -1.339 40.658 42.059 -0.103 0.000 0.894 160 L HN 0.219 nan 8.230 nan 0.000 0.432 161 A N -0.453 122.233 122.820 -0.223 0.000 1.908 161 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 161 A C 2.463 180.179 177.584 0.220 0.000 1.181 161 A CA 2.021 53.905 52.037 -0.256 0.000 0.627 161 A CB -1.256 17.317 19.000 -0.712 0.000 0.818 161 A HN 0.613 nan 8.150 nan 0.000 0.445 162 A N 0.339 123.248 122.820 0.147 0.000 1.908 162 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 162 A C 2.549 180.084 177.584 -0.083 0.000 1.181 162 A CA 2.568 54.582 52.037 -0.037 0.000 0.627 162 A CB -1.086 17.610 19.000 -0.507 0.000 0.818 162 A HN 1.106 nan 8.150 nan 0.000 0.445 163 S N -0.551 115.005 115.700 -0.239 0.000 2.382 163 S HA -0.251 4.219 4.470 -0.001 0.000 0.228 163 S C 1.754 176.474 174.600 0.200 0.000 1.027 163 S CA 1.545 59.667 58.200 -0.130 0.000 0.991 163 S CB -0.993 62.122 63.200 -0.142 0.000 0.823 163 S HN 0.777 nan 8.310 nan 0.000 0.469 164 H N 0.322 119.518 119.070 0.209 0.000 2.326 164 H HA 0.064 4.619 4.556 -0.001 0.000 0.301 164 H C 2.245 177.782 175.328 0.347 0.000 1.081 164 H CA 1.131 57.353 56.048 0.291 0.000 1.334 164 H CB -0.159 29.833 29.762 0.383 0.000 1.385 164 H HN 0.316 nan 8.280 nan 0.000 0.504 165 L N 0.387 121.932 121.223 0.536 0.000 2.012 165 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 165 L C 1.784 178.811 176.870 0.261 0.000 1.073 165 L CA 1.545 56.583 54.840 0.330 0.000 0.748 165 L CB -0.658 41.439 42.059 0.064 0.000 0.891 165 L HN 0.078 nan 8.230 nan 0.000 0.431 166 F N 0.304 120.292 119.950 0.063 0.000 2.134 166 F HA 0.081 4.607 4.527 -0.001 0.000 0.299 166 F C 1.980 177.876 175.800 0.161 0.000 1.097 166 F CA 0.634 58.666 58.000 0.053 0.000 1.264 166 F CB -1.492 37.482 39.000 -0.043 0.000 1.001 166 F HN 0.176 nan 8.300 nan 0.000 0.479 170 L N -0.616 120.771 121.223 0.272 0.000 2.664 170 L HA 0.111 4.450 4.340 -0.001 0.000 0.233 170 L C 1.825 178.863 176.870 0.280 0.000 1.113 170 L CA 0.089 55.072 54.840 0.239 0.000 0.896 170 L CB -0.051 42.138 42.059 0.216 0.000 1.163 170 L HN 0.466 nan 8.230 nan 0.000 0.497 171 W N 1.512 122.919 121.300 0.180 0.000 2.335 171 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 171 W C 1.949 178.546 176.519 0.131 0.000 1.213 171 W CA 1.751 59.192 57.345 0.160 0.000 1.274 171 W CB 0.044 29.597 29.460 0.156 0.000 1.148 171 W HN 0.106 nan 8.180 nan 0.000 0.498 172 I N 0.239 120.892 120.570 0.138 0.000 2.162 172 I HA -0.125 4.044 4.170 -0.001 0.000 0.238 172 I C -1.307 174.747 176.117 -0.105 0.000 1.076 172 I CA 0.395 61.682 61.300 -0.022 0.000 1.353 172 I CB -1.951 36.079 38.000 0.049 0.000 1.063 172 I HN -0.226 nan 8.210 nan 0.000 0.408 176 E N 1.954 122.128 120.200 -0.045 0.000 2.077 176 E HA 0.039 4.389 4.350 -0.001 0.000 0.193 176 E C 1.022 177.615 176.600 -0.011 0.000 0.989 176 E CA 1.066 57.466 56.400 0.001 0.000 0.800 176 E CB 0.075 29.753 29.700 -0.036 0.000 0.746 176 E HN 0.374 nan 8.360 nan 0.000 0.452 180 T N -1.723 112.897 114.554 0.111 0.000 2.985 180 T HA 0.636 4.986 4.350 -0.001 0.000 0.254 180 T C 0.947 175.657 174.700 0.016 0.000 1.021 180 T CA 0.536 62.671 62.100 0.058 0.000 0.957 180 T CB 0.945 69.839 68.868 0.045 0.000 1.047 180 T HN 1.065 nan 8.240 nan 0.000 0.511 181 G N 1.152 109.948 108.800 -0.006 0.000 2.541 181 G HA2 0.073 4.033 3.960 -0.001 0.000 0.686 181 G HA3 0.073 4.033 3.960 -0.001 0.000 0.686 181 G C -0.512 174.373 174.900 -0.025 0.000 1.286 181 G CA -0.631 44.457 45.100 -0.020 0.000 0.894 181 G HN 0.697 nan 8.290 nan 0.000 0.575 182 S N 0.373 116.058 115.700 -0.026 0.000 2.952 182 S HA -0.053 4.416 4.470 -0.001 0.000 0.351 182 S C 1.243 175.829 174.600 -0.023 0.000 1.211 182 S CA 0.723 58.908 58.200 -0.025 0.000 1.002 182 S CB 0.021 63.209 63.200 -0.019 0.000 0.702 182 S HN 0.991 nan 8.310 nan 0.000 0.495 183 N N 2.098 120.783 118.700 -0.026 0.000 2.189 183 N HA -0.111 4.628 4.740 -0.001 0.000 0.243 183 N C 0.659 176.156 175.510 -0.021 0.000 1.235 183 N CA 0.510 53.543 53.050 -0.028 0.000 0.843 183 N CB 0.219 38.690 38.487 -0.028 0.000 1.089 183 N HN 0.599 nan 8.380 nan 0.000 0.454 184 R N 0.551 121.037 120.500 -0.022 0.000 2.555 184 R HA 0.187 4.527 4.340 -0.001 0.000 0.312 184 R C -0.306 175.985 176.300 -0.015 0.000 0.938 184 R CA -0.534 55.556 56.100 -0.016 0.000 1.112 184 R CB 0.373 30.665 30.300 -0.012 0.000 1.535 184 R HN 0.392 nan 8.270 nan 0.000 0.525 185 R N 2.031 122.518 120.500 -0.022 0.000 2.590 185 R HA 0.113 4.453 4.340 -0.001 0.000 0.274 185 R C 0.307 176.599 176.300 -0.013 0.000 1.061 185 R CA -0.075 56.012 56.100 -0.021 0.000 1.081 185 R CB 0.436 30.714 30.300 -0.036 0.000 0.984 185 R HN 0.148 nan 8.270 nan 0.000 0.448 186 S N 1.214 116.910 115.700 -0.006 0.000 2.589 186 S HA 0.056 4.525 4.470 -0.001 0.000 0.265 186 S C 1.128 175.728 174.600 -0.001 0.000 1.342 186 S CA -0.557 57.642 58.200 -0.002 0.000 1.005 186 S CB 0.945 64.147 63.200 0.003 0.000 0.909 186 S HN 0.673 nan 8.310 nan 0.000 0.555 187 K N 0.955 121.356 120.400 0.001 0.000 2.063 187 K HA -0.172 4.148 4.320 -0.001 0.000 0.208 187 K C 2.189 178.795 176.600 0.010 0.000 1.048 187 K CA 1.426 57.715 56.287 0.004 0.000 0.928 187 K CB -0.908 31.594 32.500 0.003 0.000 0.713 187 K HN 0.762 nan 8.250 nan 0.000 0.442 188 A N 1.288 124.115 122.820 0.012 0.000 1.883 188 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 188 A C 1.890 179.489 177.584 0.025 0.000 1.186 188 A CA 1.888 53.935 52.037 0.017 0.000 0.624 188 A CB -0.550 18.459 19.000 0.016 0.000 0.822 188 A HN 0.523 nan 8.150 nan 0.000 0.444 189 E N -0.241 119.972 120.200 0.023 0.000 2.077 189 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 189 E C 1.964 178.595 176.600 0.053 0.000 0.989 189 E CA 1.160 57.580 56.400 0.034 0.000 0.800 189 E CB -0.285 29.426 29.700 0.018 0.000 0.746 189 E HN 0.620 nan 8.360 nan 0.000 0.452 190 L N 0.959 122.201 121.223 0.031 0.000 2.083 190 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 190 L C 2.317 179.235 176.870 0.080 0.000 1.083 190 L CA 1.116 55.982 54.840 0.043 0.000 0.752 190 L CB -0.328 41.734 42.059 0.005 0.000 0.899 190 L HN 0.147 nan 8.230 nan 0.000 0.433 191 E N -0.221 120.009 120.200 0.049 0.000 2.106 191 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 191 E C 2.349 178.978 176.600 0.049 0.000 0.984 191 E CA 0.685 57.108 56.400 0.039 0.000 0.806 191 E CB 0.042 29.755 29.700 0.023 0.000 0.750 191 E HN 0.425 nan 8.360 nan 0.000 0.458 192 R N -0.046 120.490 120.500 0.061 0.000 2.092 192 R HA -0.127 4.213 4.340 -0.001 0.000 0.231 192 R C 2.259 178.604 176.300 0.074 0.000 1.119 192 R CA 1.248 57.383 56.100 0.058 0.000 0.970 192 R CB -0.531 29.802 30.300 0.055 0.000 0.864 192 R HN 0.305 nan 8.270 nan 0.000 0.440 193 H N 1.037 120.115 119.070 0.014 0.000 2.319 193 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 193 H C 1.945 177.282 175.328 0.015 0.000 1.092 193 H CA 2.051 58.111 56.048 0.020 0.000 1.302 193 H CB -0.066 29.709 29.762 0.021 0.000 1.373 193 H HN 0.235 nan 8.280 nan 0.000 0.497 194 A N 0.551 123.412 122.820 0.067 0.000 1.883 194 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 194 A C 2.086 179.641 177.584 -0.048 0.000 1.186 194 A CA 1.954 53.985 52.037 -0.009 0.000 0.624 194 A CB -0.539 18.465 19.000 0.007 0.000 0.822 194 A HN 0.577 nan 8.150 nan 0.000 0.444 195 D N 0.137 120.524 120.400 -0.023 0.000 2.117 195 D HA -0.071 4.568 4.640 -0.001 0.000 0.197 195 D C 2.213 178.497 176.300 -0.027 0.000 0.987 195 D CA 1.594 55.583 54.000 -0.019 0.000 0.829 195 D CB -0.548 40.253 40.800 0.002 0.000 0.961 195 D HN 0.437 nan 8.370 nan 0.000 0.460 196 A N 0.910 123.700 122.820 -0.050 0.000 1.933 196 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 196 A C 2.328 179.871 177.584 -0.068 0.000 1.175 196 A CA 2.410 54.412 52.037 -0.060 0.000 0.628 196 A CB -0.708 18.242 19.000 -0.083 0.000 0.814 196 A HN 0.328 nan 8.150 nan 0.000 0.444 197 S N -0.427 115.201 115.700 -0.119 0.000 2.368 197 S HA -0.121 4.349 4.470 -0.001 0.000 0.225 197 S C 1.777 176.399 174.600 0.037 0.000 1.030 197 S CA 1.561 59.722 58.200 -0.065 0.000 0.999 197 S CB -0.827 62.314 63.200 -0.098 0.000 0.844 197 S HN 0.264 nan 8.310 nan 0.000 0.459 198 V N 2.195 122.117 119.914 0.013 0.000 2.427 198 V HA -0.119 4.000 4.120 -0.001 0.000 0.248 198 V C 2.793 178.954 176.094 0.111 0.000 1.051 198 V CA 2.110 64.446 62.300 0.061 0.000 1.048 198 V CB -0.903 30.915 31.823 -0.008 0.000 0.666 198 V HN 0.658 nan 8.190 nan 0.000 0.456 199 E N 0.442 120.675 120.200 0.054 0.000 2.058 199 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 199 E C 2.231 178.860 176.600 0.048 0.000 0.997 199 E CA 1.509 57.935 56.400 0.044 0.000 0.801 199 E CB -0.215 29.496 29.700 0.019 0.000 0.746 199 E HN 0.563 nan 8.360 nan 0.000 0.450 200 A N 0.579 123.430 122.820 0.052 0.000 1.898 200 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 200 A C 2.022 179.645 177.584 0.066 0.000 1.181 200 A CA 1.266 53.324 52.037 0.036 0.000 0.620 200 A CB -0.940 18.076 19.000 0.028 0.000 0.819 200 A HN 0.524 nan 8.150 nan 0.000 0.442 201 F N 0.576 120.537 119.950 0.018 0.000 2.095 201 F HA -0.176 4.351 4.527 -0.001 0.000 0.298 201 F C 1.856 177.688 175.800 0.054 0.000 1.104 201 F CA 1.884 59.935 58.000 0.085 0.000 1.232 201 F CB -0.208 38.855 39.000 0.105 0.000 0.987 201 F HN 0.140 nan 8.300 nan 0.000 0.475 202 L N -0.259 121.035 121.223 0.118 0.000 2.201 202 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 202 L C 2.702 179.508 176.870 -0.106 0.000 1.105 202 L CA 0.852 55.689 54.840 -0.006 0.000 0.775 202 L CB -0.959 41.140 42.059 0.066 0.000 0.913 202 L HN 0.259 nan 8.230 nan 0.000 0.440 203 A N -0.492 122.268 122.820 -0.100 0.000 2.019 203 A HA -0.108 4.212 4.320 -0.001 0.000 0.219 203 A C 2.208 179.656 177.584 -0.225 0.000 1.164 203 A CA 1.669 53.630 52.037 -0.126 0.000 0.644 203 A CB -0.436 18.508 19.000 -0.094 0.000 0.805 203 A HN 0.233 nan 8.150 nan 0.000 0.449 204 V N -2.658 117.034 119.914 -0.371 0.000 2.492 204 V HA -0.067 4.053 4.120 -0.001 0.000 0.241 204 V C 1.819 177.473 176.094 -0.732 0.000 1.041 204 V CA 1.256 63.180 62.300 -0.628 0.000 1.057 204 V CB -0.814 30.407 31.823 -1.004 0.000 0.711 204 V HN 0.601 nan 8.190 nan 0.000 0.468 205 Y N 0.725 120.741 120.300 -0.474 0.000 2.467 205 Y HA 0.564 5.113 4.550 -0.001 0.000 0.250 205 Y C 1.516 177.211 175.900 -0.341 0.000 1.155 205 Y CA -0.432 57.366 58.100 -0.504 0.000 1.249 205 Y CB -0.290 37.595 38.460 -0.959 0.000 1.146 205 Y HN 0.220 nan 8.280 nan 0.000 0.524 206 G N 0.399 109.110 108.800 -0.149 0.000 2.539 206 G HA2 0.430 4.390 3.960 -0.001 0.000 0.258 206 G HA3 0.430 4.390 3.960 -0.001 0.000 0.258 206 G C -0.092 174.779 174.900 -0.049 0.000 1.202 206 G CA -0.251 44.810 45.100 -0.064 0.000 0.851 206 G HN -0.059 nan 8.290 nan 0.000 0.556 207 V N 0.000 119.902 119.914 -0.020 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 207 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 207 V CB 0.000 31.825 31.823 0.003 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556