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 3kly_1_C DATA FIRST_RESID 21 DATA SEQUENCE TGEGKAKKAA YKSFLLAISA GIQIGIAFVF YTVVTTGAHD MPYGVTKLLG DATA SEQUENCE GLAFSLGLIL VVITGGELFT SSVLILVAKA SGKISWKELV RNWTVVYFGN DATA SEQUENCE LCGSIILVFI MLATRQFMED GGQLGLNAMA ISQHKLHHTF LQAFALGLMC DATA SEQUENCE NILVCLAVWM TFSARSLTDK VMVLILPVAM FVSSGFEHCI ANMFQVPMAI DATA SEQUENCE GIKYFAPESF WAMTGANIAQ YADLNFVNFI VNNLIPVTLG NIVGGGVFVG DATA SEQUENCE MWYWLIYLK 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.710 174.700 0.016 0.000 1.109 21 T CA 0.000 62.108 62.100 0.013 0.000 1.349 21 T CB 0.000 68.875 68.868 0.011 0.000 0.612 22 G N 0.286 109.096 108.800 0.016 0.000 2.780 22 G HA2 0.284 4.244 3.960 0.000 0.000 0.198 22 G HA3 0.284 4.244 3.960 0.000 0.000 0.198 22 G C 1.172 176.084 174.900 0.021 0.000 1.067 22 G CA 0.959 46.070 45.100 0.019 0.000 0.765 22 G HN 0.630 nan 8.290 nan 0.000 0.581 23 E N 0.627 120.838 120.200 0.018 0.000 2.107 23 E HA 0.025 4.375 4.350 0.000 0.000 0.191 23 E C 2.475 179.088 176.600 0.021 0.000 0.982 23 E CA 0.972 57.383 56.400 0.019 0.000 0.809 23 E CB -0.355 29.355 29.700 0.015 0.000 0.756 23 E HN 0.269 nan 8.360 nan 0.000 0.459 24 G N 1.412 110.225 108.800 0.022 0.000 2.422 24 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 24 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 24 G C 1.053 175.974 174.900 0.034 0.000 1.146 24 G CA 0.508 45.623 45.100 0.025 0.000 0.769 24 G HN 0.135 nan 8.290 nan 0.000 0.547 25 K N -0.719 119.702 120.400 0.035 0.000 3.018 25 K HA 0.415 4.735 4.320 0.000 0.000 0.341 25 K C 1.720 178.349 176.600 0.048 0.000 1.018 25 K CA 0.130 56.444 56.287 0.046 0.000 1.146 25 K CB -0.144 32.380 32.500 0.040 0.000 1.160 25 K HN 0.286 nan 8.250 nan 0.000 0.471 26 A N 0.107 122.959 122.820 0.052 0.000 4.414 26 A HA -0.298 4.022 4.320 0.000 0.000 0.259 26 A C 1.570 179.190 177.584 0.060 0.000 0.774 26 A CA 2.227 54.294 52.037 0.050 0.000 1.184 26 A CB -1.764 17.258 19.000 0.036 0.000 1.070 26 A HN 0.705 nan 8.150 nan 0.000 0.747 27 K N 0.893 121.336 120.400 0.071 0.000 2.288 27 K HA -0.127 4.193 4.320 0.000 0.000 0.201 27 K C 1.949 178.643 176.600 0.157 0.000 1.048 27 K CA 1.442 57.776 56.287 0.079 0.000 0.956 27 K CB -0.255 32.299 32.500 0.089 0.000 0.746 27 K HN 0.827 nan 8.250 nan 0.000 0.461 28 K N -0.403 120.105 120.400 0.180 0.000 2.360 28 K HA -0.054 4.266 4.320 0.000 0.000 0.201 28 K C 1.758 178.468 176.600 0.182 0.000 1.046 28 K CA 1.133 57.554 56.287 0.224 0.000 0.945 28 K CB -0.113 32.465 32.500 0.130 0.000 0.750 28 K HN 0.061 nan 8.250 nan 0.000 0.464 29 A N 1.688 124.580 122.820 0.119 0.000 1.968 29 A HA 0.105 4.425 4.320 0.000 0.000 0.217 29 A C 2.428 180.069 177.584 0.095 0.000 1.169 29 A CA 1.248 53.342 52.037 0.095 0.000 0.638 29 A CB -0.478 18.562 19.000 0.066 0.000 0.812 29 A HN 0.463 nan 8.150 nan 0.000 0.446 30 A N -1.128 121.729 122.820 0.062 0.000 1.873 30 A HA -0.033 4.287 4.320 0.000 0.000 0.215 30 A C 2.043 179.643 177.584 0.026 0.000 1.186 30 A CA 1.438 53.472 52.037 -0.005 0.000 0.616 30 A CB -0.822 18.099 19.000 -0.132 0.000 0.823 30 A HN 0.520 nan 8.150 nan 0.000 0.442 31 Y N 0.204 120.569 120.300 0.108 0.000 2.224 31 Y HA -0.197 4.353 4.550 0.000 0.000 0.289 31 Y C 2.417 178.426 175.900 0.181 0.000 1.146 31 Y CA 1.861 60.057 58.100 0.160 0.000 1.182 31 Y CB -0.215 38.311 38.460 0.111 0.000 0.983 31 Y HN 0.342 nan 8.280 nan 0.000 0.524 32 K N -0.344 120.216 120.400 0.267 0.000 2.026 32 K HA -0.170 4.150 4.320 0.000 0.000 0.208 32 K C 2.304 178.999 176.600 0.159 0.000 1.048 32 K CA 1.675 58.069 56.287 0.178 0.000 0.929 32 K CB -0.244 32.331 32.500 0.125 0.000 0.713 32 K HN 0.138 nan 8.250 nan 0.000 0.439 33 S N 0.408 116.204 115.700 0.159 0.000 2.382 33 S HA -0.138 4.332 4.470 0.000 0.000 0.228 33 S C 1.485 176.202 174.600 0.196 0.000 1.027 33 S CA 1.194 59.484 58.200 0.151 0.000 0.991 33 S CB -0.396 62.889 63.200 0.142 0.000 0.823 33 S HN 0.370 nan 8.310 nan 0.000 0.469 34 F N 2.288 122.284 119.950 0.077 0.000 2.102 34 F HA -0.044 4.483 4.527 0.000 0.000 0.298 34 F C 1.826 177.668 175.800 0.070 0.000 1.105 34 F CA 1.208 59.255 58.000 0.080 0.000 1.239 34 F CB -0.535 38.521 39.000 0.094 0.000 0.991 34 F HN 0.104 nan 8.300 nan 0.000 0.474 35 L N -0.392 120.878 121.223 0.078 0.000 2.046 35 L HA -0.246 4.094 4.340 0.000 0.000 0.208 35 L C 2.461 179.287 176.870 -0.073 0.000 1.077 35 L CA 1.239 56.050 54.840 -0.049 0.000 0.747 35 L CB -0.784 41.308 42.059 0.055 0.000 0.896 35 L HN 0.203 nan 8.230 nan 0.000 0.432 36 L N -0.717 120.502 121.223 -0.007 0.000 2.201 36 L HA -0.133 4.207 4.340 0.000 0.000 0.212 36 L C 2.750 179.603 176.870 -0.029 0.000 1.105 36 L CA 0.775 55.610 54.840 -0.008 0.000 0.775 36 L CB -0.586 41.489 42.059 0.027 0.000 0.913 36 L HN 0.225 nan 8.230 nan 0.000 0.440 37 A N 0.343 123.136 122.820 -0.044 0.000 1.898 37 A HA -0.099 4.221 4.320 0.000 0.000 0.214 37 A C 2.200 179.701 177.584 -0.139 0.000 1.183 37 A CA 0.974 52.980 52.037 -0.051 0.000 0.622 37 A CB -0.452 18.550 19.000 0.003 0.000 0.824 37 A HN 0.269 nan 8.150 nan 0.000 0.444 38 I N -0.390 120.012 120.570 -0.280 0.000 2.151 38 I HA -0.278 3.892 4.170 0.000 0.000 0.243 38 I C 2.870 178.894 176.117 -0.155 0.000 1.080 38 I CA 1.688 62.816 61.300 -0.287 0.000 1.339 38 I CB -0.338 37.425 38.000 -0.394 0.000 1.039 38 I HN 0.436 nan 8.210 nan 0.000 0.409 39 S N 0.561 116.188 115.700 -0.121 0.000 2.365 39 S HA -0.253 4.217 4.470 0.000 0.000 0.225 39 S C 2.164 176.725 174.600 -0.065 0.000 1.039 39 S CA 1.718 59.870 58.200 -0.079 0.000 1.033 39 S CB -0.253 62.913 63.200 -0.057 0.000 0.887 39 S HN 0.497 nan 8.310 nan 0.000 0.447 40 A N 0.597 123.387 122.820 -0.049 0.000 1.969 40 A HA 0.195 4.515 4.320 0.000 0.000 0.218 40 A C 2.352 179.922 177.584 -0.023 0.000 1.169 40 A CA 1.640 53.661 52.037 -0.027 0.000 0.635 40 A CB -1.555 17.448 19.000 0.005 0.000 0.810 40 A HN 0.646 nan 8.150 nan 0.000 0.445 41 G N 0.231 109.013 108.800 -0.029 0.000 2.418 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 41 G C 1.515 176.396 174.900 -0.031 0.000 1.158 41 G CA 1.145 46.239 45.100 -0.010 0.000 0.771 41 G HN 0.477 nan 8.290 nan 0.000 0.545 42 I N 0.219 120.751 120.570 -0.063 0.000 2.226 42 I HA -0.222 3.948 4.170 0.000 0.000 0.245 42 I C 3.037 179.071 176.117 -0.138 0.000 1.100 42 I CA 1.244 62.487 61.300 -0.095 0.000 1.374 42 I CB -0.278 37.673 38.000 -0.082 0.000 1.057 42 I HN 0.239 nan 8.210 nan 0.000 0.413 43 Q N 0.241 119.973 119.800 -0.113 0.000 2.079 43 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 43 Q C 2.295 178.190 176.000 -0.175 0.000 0.974 43 Q CA 1.248 56.973 55.803 -0.131 0.000 0.840 43 Q CB 0.060 28.742 28.738 -0.094 0.000 0.898 43 Q HN 0.441 nan 8.270 nan 0.000 0.430 44 I N 0.150 120.637 120.570 -0.138 0.000 2.439 44 I HA -0.106 4.064 4.170 0.000 0.000 0.251 44 I C 2.237 178.239 176.117 -0.191 0.000 1.139 44 I CA 1.244 62.445 61.300 -0.165 0.000 1.438 44 I CB -1.493 36.490 38.000 -0.029 0.000 1.085 44 I HN 0.242 nan 8.210 nan 0.000 0.427 45 G N 1.308 109.988 108.800 -0.201 0.000 2.418 45 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 45 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 45 G C 1.829 176.347 174.900 -0.636 0.000 1.158 45 G CA 0.377 45.174 45.100 -0.505 0.000 0.771 45 G HN 0.316 nan 8.290 nan 0.000 0.545 46 I N 1.404 121.719 120.570 -0.426 0.000 2.264 46 I HA -0.244 3.926 4.170 0.000 0.000 0.248 46 I C 3.261 179.231 176.117 -0.245 0.000 1.111 46 I CA 0.971 62.080 61.300 -0.318 0.000 1.382 46 I CB -0.130 37.727 38.000 -0.238 0.000 1.060 46 I HN 0.264 nan 8.210 nan 0.000 0.418 47 A N 0.263 122.860 122.820 -0.371 0.000 1.933 47 A HA -0.230 4.090 4.320 0.000 0.000 0.218 47 A C 2.106 179.443 177.584 -0.413 0.000 1.175 47 A CA 1.513 53.202 52.037 -0.581 0.000 0.628 47 A CB -0.804 17.359 19.000 -1.395 0.000 0.814 47 A HN 0.356 nan 8.150 nan 0.000 0.444 48 F N -0.132 119.665 119.950 -0.255 0.000 2.259 48 F HA -0.060 4.467 4.527 0.000 0.000 0.298 48 F C 2.406 178.351 175.800 0.241 0.000 1.088 48 F CA 0.826 58.929 58.000 0.172 0.000 1.358 48 F CB -0.322 38.880 39.000 0.336 0.000 1.040 48 F HN 0.027 nan 8.300 nan 0.000 0.505 49 V N -0.486 119.590 119.914 0.271 0.000 2.287 49 V HA -0.315 3.805 4.120 0.000 0.000 0.248 49 V C 2.313 178.584 176.094 0.295 0.000 1.053 49 V CA 1.691 64.136 62.300 0.241 0.000 1.027 49 V CB -0.845 31.003 31.823 0.040 0.000 0.646 49 V HN 0.236 nan 8.190 nan 0.000 0.447 50 F N 0.184 120.161 119.950 0.044 0.000 2.069 50 F HA -0.218 4.309 4.527 0.000 0.000 0.298 50 F C 2.434 178.289 175.800 0.092 0.000 1.113 50 F CA 1.757 59.770 58.000 0.022 0.000 1.214 50 F CB -1.139 37.829 39.000 -0.054 0.000 0.978 50 F HN 0.296 nan 8.300 nan 0.000 0.474 51 Y N 1.062 121.461 120.300 0.166 0.000 2.114 51 Y HA -0.330 4.220 4.550 0.000 0.000 0.282 51 Y C 2.502 178.499 175.900 0.161 0.000 1.165 51 Y CA 2.892 61.056 58.100 0.106 0.000 1.148 51 Y CB -0.861 37.726 38.460 0.212 0.000 0.972 51 Y HN 0.053 nan 8.280 nan 0.000 0.504 52 T N -0.385 114.431 114.554 0.436 0.000 2.746 52 T HA -0.183 4.167 4.350 0.000 0.000 0.267 52 T C 2.060 176.838 174.700 0.129 0.000 1.039 52 T CA 1.606 63.887 62.100 0.301 0.000 1.142 52 T CB -0.804 68.268 68.868 0.339 0.000 0.866 52 T HN 0.214 nan 8.240 nan 0.000 0.444 53 V N 1.276 121.281 119.914 0.152 0.000 2.255 53 V HA -0.172 3.948 4.120 0.000 0.000 0.247 53 V C 2.688 178.801 176.094 0.032 0.000 1.051 53 V CA 1.522 63.887 62.300 0.108 0.000 1.018 53 V CB -0.760 31.160 31.823 0.163 0.000 0.641 53 V HN 0.305 nan 8.190 nan 0.000 0.445 54 V N 0.809 120.712 119.914 -0.018 0.000 2.392 54 V HA -0.223 3.897 4.120 0.000 0.000 0.249 54 V C 2.462 178.450 176.094 -0.175 0.000 1.059 54 V CA 2.443 64.672 62.300 -0.119 0.000 1.051 54 V CB -1.003 30.668 31.823 -0.253 0.000 0.658 54 V HN 0.842 nan 8.190 nan 0.000 0.455 55 T N -3.742 110.663 114.554 -0.250 0.000 3.144 55 T HA 0.051 4.401 4.350 0.000 0.000 0.249 55 T C 0.708 175.353 174.700 -0.092 0.000 1.089 55 T CA 0.121 62.077 62.100 -0.240 0.000 0.989 55 T CB -0.409 68.207 68.868 -0.421 0.000 0.992 55 T HN 0.361 nan 8.240 nan 0.000 0.540 56 T N 2.163 116.696 114.554 -0.036 0.000 2.884 56 T HA 0.481 4.831 4.350 0.000 0.000 0.298 56 T C 1.357 176.075 174.700 0.031 0.000 0.998 56 T CA 0.540 62.651 62.100 0.018 0.000 1.124 56 T CB 0.551 69.442 68.868 0.038 0.000 0.931 56 T HN 0.668 nan 8.240 nan 0.000 0.531 57 G N 1.993 110.837 108.800 0.073 0.000 2.143 57 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 57 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 57 G C 0.615 175.612 174.900 0.161 0.000 0.991 57 G CA 0.098 45.283 45.100 0.141 0.000 0.689 57 G HN 1.083 nan 8.290 nan 0.000 0.522 58 A N 0.760 123.631 122.820 0.085 0.000 2.370 58 A HA 0.457 4.777 4.320 0.000 0.000 0.238 58 A C 1.797 179.366 177.584 -0.025 0.000 1.289 58 A CA 1.072 53.101 52.037 -0.014 0.000 0.885 58 A CB -0.571 18.394 19.000 -0.057 0.000 0.961 58 A HN 0.992 nan 8.150 nan 0.000 0.499 59 H N -0.109 118.957 119.070 -0.007 0.000 2.353 59 H HA -0.158 4.398 4.556 0.000 0.000 0.298 59 H C 0.141 175.474 175.328 0.009 0.000 1.103 59 H CA 1.679 57.731 56.048 0.007 0.000 1.293 59 H CB -0.353 29.415 29.762 0.010 0.000 1.372 59 H HN 0.392 nan 8.280 nan 0.000 0.501 60 D N 0.363 120.409 120.400 -0.589 0.000 2.349 60 D HA 0.115 4.755 4.640 0.000 0.000 0.215 60 D C 0.843 177.038 176.300 -0.174 0.000 1.016 60 D CA 0.052 53.846 54.000 -0.344 0.000 0.870 60 D CB 0.284 40.824 40.800 -0.433 0.000 0.917 60 D HN 0.367 nan 8.370 nan 0.000 0.524 61 M N 1.139 120.651 119.600 -0.148 0.000 2.255 61 M HA 0.237 4.717 4.480 0.000 0.000 0.336 61 M C -2.148 174.128 176.300 -0.040 0.000 1.135 61 M CA -1.499 53.748 55.300 -0.088 0.000 1.145 61 M CB 0.640 33.185 32.600 -0.091 0.000 1.473 61 M HN -0.338 nan 8.290 nan 0.000 0.462 62 P HA -0.061 nan 4.420 nan 0.000 0.266 62 P C -0.105 177.223 177.300 0.048 0.000 1.195 62 P CA 0.155 63.269 63.100 0.024 0.000 0.768 62 P CB 0.276 31.985 31.700 0.014 0.000 0.838 63 Y N 3.348 123.630 120.300 -0.031 0.000 2.081 63 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 63 Y C 2.369 178.248 175.900 -0.034 0.000 1.163 63 Y CA 2.698 60.782 58.100 -0.028 0.000 1.135 63 Y CB -0.995 37.454 38.460 -0.019 0.000 0.970 63 Y HN 0.474 nan 8.280 nan 0.000 0.498 64 G N -0.651 108.250 108.800 0.167 0.000 2.418 64 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 64 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 64 G C 1.696 176.556 174.900 -0.068 0.000 1.158 64 G CA 1.336 46.463 45.100 0.045 0.000 0.771 64 G HN 0.399 nan 8.290 nan 0.000 0.545 65 V N 1.026 120.908 119.914 -0.053 0.000 2.343 65 V HA -0.192 3.928 4.120 0.000 0.000 0.247 65 V C 3.158 179.176 176.094 -0.127 0.000 1.051 65 V CA 2.361 64.615 62.300 -0.078 0.000 1.036 65 V CB -0.921 30.867 31.823 -0.058 0.000 0.654 65 V HN 0.392 nan 8.190 nan 0.000 0.451 66 T N -0.366 114.093 114.554 -0.157 0.000 2.708 66 T HA -0.174 4.176 4.350 0.000 0.000 0.266 66 T C 2.005 176.552 174.700 -0.254 0.000 1.037 66 T CA 1.201 63.179 62.100 -0.204 0.000 1.146 66 T CB -0.225 68.519 68.868 -0.207 0.000 0.865 66 T HN 0.329 nan 8.240 nan 0.000 0.435 67 K N 0.949 121.175 120.400 -0.290 0.000 2.057 67 K HA 0.008 4.328 4.320 0.000 0.000 0.207 67 K C 2.268 178.771 176.600 -0.161 0.000 1.049 67 K CA 0.746 56.894 56.287 -0.233 0.000 0.931 67 K CB -0.852 31.458 32.500 -0.318 0.000 0.714 67 K HN 0.250 nan 8.250 nan 0.000 0.440 68 L N 1.491 122.619 121.223 -0.158 0.000 2.017 68 L HA -0.133 4.207 4.340 0.000 0.000 0.208 68 L C 2.153 178.935 176.870 -0.147 0.000 1.073 68 L CA 1.451 56.211 54.840 -0.132 0.000 0.745 68 L CB -0.597 41.401 42.059 -0.103 0.000 0.894 68 L HN 0.062 nan 8.230 nan 0.000 0.432 69 L N -0.595 120.527 121.223 -0.168 0.000 2.012 69 L HA -0.162 4.178 4.340 0.000 0.000 0.210 69 L C 2.551 179.267 176.870 -0.256 0.000 1.073 69 L CA 1.409 56.132 54.840 -0.195 0.000 0.748 69 L CB -1.485 40.460 42.059 -0.190 0.000 0.891 69 L HN 0.496 nan 8.230 nan 0.000 0.431 70 G N -0.440 108.175 108.800 -0.309 0.000 2.418 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 70 G C 1.572 176.464 174.900 -0.013 0.000 1.158 70 G CA 0.761 45.634 45.100 -0.380 0.000 0.771 70 G HN 0.497 nan 8.290 nan 0.000 0.545 71 G N 0.790 109.567 108.800 -0.039 0.000 2.402 71 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 71 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 71 G C 1.816 176.643 174.900 -0.122 0.000 1.162 71 G CA 0.691 45.718 45.100 -0.121 0.000 0.777 71 G HN 0.420 nan 8.290 nan 0.000 0.539 72 L N 0.661 121.800 121.223 -0.140 0.000 2.046 72 L HA -0.087 4.253 4.340 0.000 0.000 0.208 72 L C 3.404 180.169 176.870 -0.175 0.000 1.077 72 L CA 1.126 55.885 54.840 -0.135 0.000 0.747 72 L CB -0.387 41.592 42.059 -0.133 0.000 0.896 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 A N -0.497 122.129 122.820 -0.322 0.000 1.930 73 A HA -0.248 4.072 4.320 0.000 0.000 0.217 73 A C 2.144 179.537 177.584 -0.319 0.000 1.175 73 A CA 1.210 52.847 52.037 -0.666 0.000 0.627 73 A CB -0.831 17.370 19.000 -1.330 0.000 0.815 73 A HN 0.384 nan 8.150 nan 0.000 0.443 74 F N 2.035 121.818 119.950 -0.279 0.000 2.307 74 F HA -0.202 4.325 4.527 0.000 0.000 0.301 74 F C 2.661 178.368 175.800 -0.155 0.000 1.076 74 F CA 1.574 59.453 58.000 -0.202 0.000 1.383 74 F CB -0.138 38.665 39.000 -0.328 0.000 1.055 74 F HN 0.351 nan 8.300 nan 0.000 0.526 75 S N 0.093 115.826 115.700 0.055 0.000 2.419 75 S HA -0.248 4.222 4.470 0.000 0.000 0.235 75 S C 2.067 176.671 174.600 0.007 0.000 1.019 75 S CA 1.175 59.400 58.200 0.042 0.000 0.982 75 S CB -1.132 62.072 63.200 0.007 0.000 0.789 75 S HN 0.445 nan 8.310 nan 0.000 0.490 76 L N 2.840 124.067 121.223 0.006 0.000 2.051 76 L HA -0.014 4.326 4.340 0.000 0.000 0.214 76 L C 2.401 179.228 176.870 -0.072 0.000 1.076 76 L CA 2.170 57.013 54.840 0.006 0.000 0.758 76 L CB -1.442 40.677 42.059 0.100 0.000 0.890 76 L HN 0.372 nan 8.230 nan 0.000 0.433 77 G N -0.586 108.106 108.800 -0.180 0.000 2.446 77 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 77 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 77 G C 1.545 176.384 174.900 -0.102 0.000 1.168 77 G CA 1.009 45.976 45.100 -0.221 0.000 0.771 77 G HN 0.416 nan 8.290 nan 0.000 0.551 78 L N 0.590 121.791 121.223 -0.038 0.000 2.156 78 L HA 0.251 4.591 4.340 0.000 0.000 0.208 78 L C 2.650 179.516 176.870 -0.007 0.000 1.095 78 L CA 0.914 55.756 54.840 0.003 0.000 0.770 78 L CB -0.339 41.755 42.059 0.059 0.000 0.914 78 L HN 0.255 nan 8.230 nan 0.000 0.439 79 I N -1.249 119.315 120.570 -0.011 0.000 2.179 79 I HA -0.348 3.822 4.170 0.000 0.000 0.242 79 I C 2.314 178.419 176.117 -0.019 0.000 1.088 79 I CA 1.311 62.605 61.300 -0.011 0.000 1.357 79 I CB -0.274 37.722 38.000 -0.007 0.000 1.051 79 I HN 0.232 nan 8.210 nan 0.000 0.409 80 L N -0.243 120.960 121.223 -0.034 0.000 1.994 80 L HA -0.222 4.118 4.340 0.000 0.000 0.208 80 L C 2.622 179.475 176.870 -0.030 0.000 1.071 80 L CA 1.231 56.048 54.840 -0.040 0.000 0.745 80 L CB -0.686 41.336 42.059 -0.062 0.000 0.892 80 L HN 0.066 nan 8.230 nan 0.000 0.431 81 V N -0.552 119.345 119.914 -0.030 0.000 2.252 81 V HA -0.294 3.826 4.120 0.000 0.000 0.249 81 V C 2.415 178.508 176.094 -0.001 0.000 1.056 81 V CA 1.848 64.139 62.300 -0.016 0.000 1.022 81 V CB -0.380 31.437 31.823 -0.011 0.000 0.641 81 V HN 0.206 nan 8.190 nan 0.000 0.445 82 V N -0.391 119.523 119.914 0.000 0.000 2.343 82 V HA -0.241 3.879 4.120 0.000 0.000 0.247 82 V C 2.098 178.201 176.094 0.015 0.000 1.051 82 V CA 2.287 64.594 62.300 0.012 0.000 1.036 82 V CB -0.430 31.395 31.823 0.003 0.000 0.654 82 V HN 0.458 nan 8.190 nan 0.000 0.451 83 I N 0.642 121.214 120.570 0.004 0.000 2.500 83 I HA -0.133 4.037 4.170 0.000 0.000 0.252 83 I C 2.423 178.542 176.117 0.003 0.000 1.142 83 I CA 1.701 63.004 61.300 0.004 0.000 1.451 83 I CB -0.444 37.554 38.000 -0.002 0.000 1.093 83 I HN 0.481 nan 8.210 nan 0.000 0.430 84 T N -2.174 112.379 114.554 -0.003 0.000 3.100 84 T HA 0.207 4.557 4.350 0.000 0.000 0.253 84 T C 1.523 176.224 174.700 0.003 0.000 1.118 84 T CA 0.474 62.572 62.100 -0.005 0.000 1.058 84 T CB 0.281 69.140 68.868 -0.015 0.000 0.953 84 T HN 0.489 nan 8.240 nan 0.000 0.515 85 G N 0.852 109.659 108.800 0.011 0.000 2.137 85 G HA2 -0.048 3.912 3.960 0.000 0.000 0.237 85 G HA3 -0.048 3.912 3.960 0.000 0.000 0.237 85 G C 0.400 175.311 174.900 0.018 0.000 1.002 85 G CA -0.240 44.872 45.100 0.019 0.000 0.702 85 G HN 1.003 nan 8.290 nan 0.000 0.515 86 G N -0.567 108.239 108.800 0.010 0.000 2.554 86 G HA2 0.457 4.417 3.960 0.000 0.000 0.238 86 G HA3 0.457 4.417 3.960 0.000 0.000 0.238 86 G C 0.002 174.914 174.900 0.021 0.000 1.259 86 G CA -0.228 44.877 45.100 0.007 0.000 0.843 86 G HN 0.460 nan 8.290 nan 0.000 0.582 87 E N 0.239 120.455 120.200 0.026 0.000 2.055 87 E HA 0.221 4.571 4.350 0.000 0.000 0.274 87 E C -0.945 175.688 176.600 0.055 0.000 0.949 87 E CA -0.630 55.795 56.400 0.042 0.000 0.775 87 E CB 1.738 31.472 29.700 0.057 0.000 1.097 87 E HN 0.186 nan 8.360 nan 0.000 0.404 88 L N 4.509 125.764 121.223 0.053 0.000 2.287 88 L HA 0.219 4.559 4.340 0.000 0.000 0.287 88 L C 0.442 177.365 176.870 0.087 0.000 1.022 88 L CA -0.268 54.628 54.840 0.093 0.000 0.814 88 L CB 0.570 42.680 42.059 0.084 0.000 1.217 88 L HN 0.492 nan 8.230 nan 0.000 0.420 89 F N 2.843 122.795 119.950 0.004 0.000 2.045 89 F HA -0.336 4.191 4.527 0.000 0.000 0.297 89 F C 2.244 177.936 175.800 -0.180 0.000 1.114 89 F CA 2.778 60.733 58.000 -0.074 0.000 1.207 89 F CB -0.567 38.467 39.000 0.057 0.000 0.964 89 F HN 0.730 nan 8.300 nan 0.000 0.486 90 T N -2.580 111.787 114.554 -0.311 0.000 2.737 90 T HA -0.178 4.172 4.350 0.000 0.000 0.269 90 T C 1.966 176.429 174.700 -0.394 0.000 1.040 90 T CA 1.910 63.731 62.100 -0.465 0.000 1.142 90 T CB -0.813 67.958 68.868 -0.163 0.000 0.861 90 T HN 0.367 nan 8.240 nan 0.000 0.456 91 S N 0.599 116.164 115.700 -0.225 0.000 2.541 91 S HA 0.263 4.733 4.470 0.000 0.000 0.219 91 S C 1.213 175.723 174.600 -0.150 0.000 1.025 91 S CA 0.067 58.163 58.200 -0.173 0.000 0.917 91 S CB -0.168 62.979 63.200 -0.088 0.000 0.859 91 S HN 0.503 nan 8.310 nan 0.000 0.584 92 S N 1.578 117.221 115.700 -0.094 0.000 3.355 92 S HA 0.270 4.740 4.470 0.000 0.000 0.293 92 S C 0.030 174.540 174.600 -0.149 0.000 1.197 92 S CA 0.008 58.172 58.200 -0.060 0.000 1.117 92 S CB -0.287 62.912 63.200 -0.001 0.000 1.587 92 S HN 0.286 nan 8.310 nan 0.000 0.536 93 V N 4.689 124.484 119.914 -0.198 0.000 4.785 93 V HA 0.068 4.188 4.120 0.000 0.000 0.500 93 V C -0.025 176.017 176.094 -0.087 0.000 1.953 93 V CA 0.429 62.503 62.300 -0.376 0.000 2.247 93 V CB 0.003 31.211 31.823 -1.024 0.000 1.045 93 V HN 0.680 nan 8.190 nan 0.000 0.421 94 L N -1.693 119.507 121.223 -0.038 0.000 2.902 94 L HA 0.514 4.854 4.340 0.000 0.000 0.254 94 L C 1.786 178.667 176.870 0.018 0.000 1.115 94 L CA 0.835 55.700 54.840 0.040 0.000 0.947 94 L CB -0.889 41.171 42.059 0.001 0.000 1.369 94 L HN 0.129 nan 8.230 nan 0.000 0.538 95 I N 1.326 121.899 120.570 0.005 0.000 2.118 95 I HA -0.270 3.900 4.170 0.000 0.000 0.241 95 I C 2.007 178.111 176.117 -0.022 0.000 1.070 95 I CA 2.134 63.419 61.300 -0.025 0.000 1.327 95 I CB -0.118 37.872 38.000 -0.016 0.000 1.034 95 I HN 0.352 nan 8.210 nan 0.000 0.405 96 L N 0.645 121.880 121.223 0.020 0.000 2.478 96 L HA -0.022 4.318 4.340 0.000 0.000 0.223 96 L C 1.014 177.904 176.870 0.034 0.000 1.140 96 L CA -0.058 54.799 54.840 0.028 0.000 0.842 96 L CB -0.384 41.700 42.059 0.043 0.000 0.953 96 L HN -0.040 nan 8.230 nan 0.000 0.452 97 V N 0.957 120.901 119.914 0.050 0.000 2.157 97 V HA 0.169 4.289 4.120 0.000 0.000 0.241 97 V C 0.865 176.977 176.094 0.031 0.000 1.349 97 V CA 0.850 63.182 62.300 0.053 0.000 1.319 97 V CB -0.595 31.294 31.823 0.109 0.000 1.421 97 V HN 0.438 nan 8.190 nan 0.000 0.501 98 A N 3.436 126.279 122.820 0.038 0.000 1.461 98 A HA 0.436 4.756 4.320 0.000 0.000 0.209 98 A C 0.505 178.136 177.584 0.078 0.000 1.769 98 A CA -0.092 51.986 52.037 0.068 0.000 1.456 98 A CB 0.422 19.470 19.000 0.080 0.000 1.363 98 A HN 0.455 nan 8.150 nan 0.000 0.395 99 K N 0.713 121.153 120.400 0.067 0.000 2.637 99 K HA 0.718 5.038 4.320 0.000 0.000 0.248 99 K C -1.069 175.560 176.600 0.048 0.000 0.971 99 K CA 0.402 56.728 56.287 0.065 0.000 0.858 99 K CB 1.391 33.938 32.500 0.078 0.000 1.170 99 K HN 0.689 nan 8.250 nan 0.000 0.443 100 A N 3.599 126.445 122.820 0.044 0.000 2.279 100 A HA 0.547 4.867 4.320 0.000 0.000 0.306 100 A C 0.677 178.294 177.584 0.056 0.000 1.300 100 A CA 0.483 52.550 52.037 0.050 0.000 0.925 100 A CB -0.133 18.895 19.000 0.048 0.000 1.152 100 A HN 0.977 nan 8.150 nan 0.000 0.544 101 S N 2.083 117.815 115.700 0.053 0.000 4.158 101 S HA -0.298 4.172 4.470 0.000 0.000 0.538 101 S C 1.315 175.949 174.600 0.057 0.000 1.570 101 S CA 2.195 60.428 58.200 0.055 0.000 3.943 101 S CB -1.526 61.723 63.200 0.081 0.000 1.469 101 S HN 1.978 nan 8.310 nan 0.000 0.455 102 G N 1.518 110.370 108.800 0.087 0.000 3.101 102 G HA2 0.444 4.404 3.960 0.000 0.000 0.272 102 G HA3 0.444 4.404 3.960 0.000 0.000 0.272 102 G C 0.238 175.084 174.900 -0.089 0.000 0.801 102 G CA 0.952 46.007 45.100 -0.077 0.000 1.978 102 G HN 0.807 nan 8.290 nan 0.000 0.591 103 K N 0.162 120.545 120.400 -0.029 0.000 11.112 103 K HA -0.337 3.983 4.320 0.000 0.000 0.520 103 K C 1.467 178.072 176.600 0.008 0.000 0.409 103 K CA 2.529 58.812 56.287 -0.008 0.000 1.888 103 K CB -1.403 31.080 32.500 -0.027 0.000 0.791 103 K HN 0.756 nan 8.250 nan 0.000 1.246 104 I N -1.891 118.679 120.570 0.001 0.000 4.102 104 I HA 0.398 4.568 4.170 0.000 0.000 0.325 104 I C -0.843 175.299 176.117 0.042 0.000 1.471 104 I CA -0.076 61.238 61.300 0.022 0.000 1.133 104 I CB 1.233 39.244 38.000 0.018 0.000 1.184 104 I HN 0.277 nan 8.210 nan 0.000 0.451 105 S N 1.013 116.747 115.700 0.057 0.000 3.098 105 S HA -0.199 4.271 4.470 0.000 0.000 0.805 105 S C -0.638 174.057 174.600 0.159 0.000 0.883 105 S CA 1.058 59.352 58.200 0.155 0.000 1.384 105 S CB -1.243 62.040 63.200 0.139 0.000 1.040 105 S HN 0.934 nan 8.310 nan 0.000 0.525 106 W N 4.558 125.826 121.300 -0.054 0.000 3.826 106 W HA 0.173 4.833 4.660 0.000 0.000 0.176 106 W C 1.573 178.030 176.519 -0.103 0.000 1.041 106 W CA 0.381 57.677 57.345 -0.081 0.000 1.499 106 W CB -0.332 29.076 29.460 -0.085 0.000 0.617 106 W HN 0.610 nan 8.180 nan 0.000 0.918 107 K N 1.084 121.584 120.400 0.167 0.000 2.281 107 K HA -0.156 4.164 4.320 0.000 0.000 0.203 107 K C 0.984 177.437 176.600 -0.246 0.000 1.046 107 K CA 1.756 58.006 56.287 -0.061 0.000 0.938 107 K CB -0.570 31.996 32.500 0.109 0.000 0.737 107 K HN 0.262 nan 8.250 nan 0.000 0.458 108 E N 1.522 121.618 120.200 -0.173 0.000 2.077 108 E HA -0.141 4.209 4.350 0.000 0.000 0.193 108 E C 2.024 178.480 176.600 -0.241 0.000 0.989 108 E CA 0.652 56.961 56.400 -0.151 0.000 0.800 108 E CB -0.384 29.269 29.700 -0.078 0.000 0.746 108 E HN 0.252 nan 8.360 nan 0.000 0.452 109 L N 1.319 122.295 121.223 -0.412 0.000 2.187 109 L HA -0.143 4.197 4.340 0.000 0.000 0.213 109 L C 2.163 178.621 176.870 -0.687 0.000 1.100 109 L CA 1.217 55.748 54.840 -0.516 0.000 0.765 109 L CB -0.414 41.203 42.059 -0.738 0.000 0.904 109 L HN -0.032 nan 8.230 nan 0.000 0.437 110 V N -0.210 119.251 119.914 -0.754 0.000 2.407 110 V HA -0.161 3.959 4.120 0.000 0.000 0.245 110 V C 2.764 178.736 176.094 -0.204 0.000 1.041 110 V CA 1.379 63.330 62.300 -0.582 0.000 1.040 110 V CB -0.693 30.788 31.823 -0.568 0.000 0.671 110 V HN 0.440 nan 8.190 nan 0.000 0.455 111 R N 0.944 121.347 120.500 -0.160 0.000 2.091 111 R HA -0.229 4.111 4.340 0.000 0.000 0.238 111 R C 2.143 178.466 176.300 0.038 0.000 1.136 111 R CA 2.338 58.407 56.100 -0.052 0.000 0.959 111 R CB -0.689 29.575 30.300 -0.060 0.000 0.856 111 R HN 0.637 nan 8.270 nan 0.000 0.437 112 N N -0.054 118.680 118.700 0.058 0.000 2.043 112 N HA -0.203 4.537 4.740 0.000 0.000 0.193 112 N C 1.557 177.264 175.510 0.329 0.000 1.037 112 N CA 2.087 55.241 53.050 0.173 0.000 0.851 112 N CB -0.402 38.197 38.487 0.186 0.000 1.027 112 N HN 0.177 nan 8.380 nan 0.000 0.422 113 W N 0.882 122.212 121.300 0.050 0.000 2.335 113 W HA -0.064 4.596 4.660 0.000 0.000 0.311 113 W C 2.602 179.213 176.519 0.153 0.000 1.213 113 W CA 1.570 59.011 57.345 0.160 0.000 1.274 113 W CB -1.311 28.233 29.460 0.141 0.000 1.148 113 W HN 0.065 nan 8.180 nan 0.000 0.498 114 T N 0.261 114.999 114.554 0.307 0.000 2.759 114 T HA -0.172 4.178 4.350 0.000 0.000 0.269 114 T C 1.941 176.801 174.700 0.267 0.000 1.042 114 T CA 1.830 64.051 62.100 0.202 0.000 1.140 114 T CB -0.687 68.230 68.868 0.081 0.000 0.864 114 T HN -0.075 nan 8.240 nan 0.000 0.455 115 V N 0.885 120.949 119.914 0.250 0.000 2.379 115 V HA -0.093 4.027 4.120 0.000 0.000 0.245 115 V C 2.627 178.953 176.094 0.387 0.000 1.044 115 V CA 1.100 63.579 62.300 0.298 0.000 1.036 115 V CB -0.493 31.446 31.823 0.195 0.000 0.664 115 V HN 0.313 nan 8.190 nan 0.000 0.453 116 V N -1.111 118.994 119.914 0.318 0.000 2.358 116 V HA -0.257 3.863 4.120 0.000 0.000 0.246 116 V C 2.172 178.428 176.094 0.270 0.000 1.047 116 V CA 2.123 64.587 62.300 0.273 0.000 1.035 116 V CB -0.735 31.236 31.823 0.247 0.000 0.658 116 V HN 0.600 nan 8.190 nan 0.000 0.452 117 Y N 0.015 120.390 120.300 0.125 0.000 2.114 117 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 117 Y C 2.313 178.280 175.900 0.113 0.000 1.143 117 Y CA 1.954 60.032 58.100 -0.036 0.000 1.135 117 Y CB -0.506 37.798 38.460 -0.260 0.000 0.980 117 Y HN 0.261 nan 8.280 nan 0.000 0.499 118 F N 0.386 120.454 119.950 0.197 0.000 2.126 118 F HA -0.087 4.440 4.527 0.000 0.000 0.299 118 F C 2.333 178.258 175.800 0.208 0.000 1.096 118 F CA 1.785 59.896 58.000 0.185 0.000 1.255 118 F CB -0.998 38.142 39.000 0.233 0.000 0.997 118 F HN 0.051 nan 8.300 nan 0.000 0.479 119 G N 0.045 108.927 108.800 0.138 0.000 2.418 119 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 119 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 119 G C 1.598 176.348 174.900 -0.251 0.000 1.158 119 G CA 0.904 45.854 45.100 -0.249 0.000 0.771 119 G HN 0.334 nan 8.290 nan 0.000 0.545 120 N N 0.245 118.881 118.700 -0.108 0.000 2.120 120 N HA -0.090 4.650 4.740 0.000 0.000 0.188 120 N C 2.043 177.482 175.510 -0.117 0.000 1.024 120 N CA 0.938 53.935 53.050 -0.088 0.000 0.852 120 N CB -0.448 38.015 38.487 -0.040 0.000 1.003 120 N HN 0.303 nan 8.380 nan 0.000 0.424 121 L N 0.793 121.912 121.223 -0.173 0.000 2.017 121 L HA -0.095 4.245 4.340 0.000 0.000 0.208 121 L C 2.154 178.960 176.870 -0.106 0.000 1.073 121 L CA 1.564 56.331 54.840 -0.122 0.000 0.745 121 L CB -0.920 41.084 42.059 -0.093 0.000 0.894 121 L HN 0.132 nan 8.230 nan 0.000 0.432 122 C N 0.183 119.332 119.300 -0.251 0.000 2.413 122 C HA -0.084 4.376 4.460 0.000 0.000 0.276 122 C C 2.795 177.717 174.990 -0.113 0.000 1.236 122 C CA 0.786 59.669 59.018 -0.225 0.000 1.735 122 C CB -1.991 25.513 27.740 -0.393 0.000 2.031 122 C HN 0.769 nan 8.230 nan 0.000 0.474 123 G N -0.010 108.704 108.800 -0.143 0.000 2.422 123 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 123 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 123 G C 1.803 176.712 174.900 0.014 0.000 1.146 123 G CA 1.208 46.261 45.100 -0.078 0.000 0.769 123 G HN 0.548 nan 8.290 nan 0.000 0.547 124 S N 0.431 116.160 115.700 0.048 0.000 2.356 124 S HA -0.084 4.386 4.470 0.000 0.000 0.223 124 S C 2.255 176.987 174.600 0.219 0.000 1.032 124 S CA 0.825 59.125 58.200 0.167 0.000 1.005 124 S CB -0.129 63.174 63.200 0.172 0.000 0.867 124 S HN 0.217 nan 8.310 nan 0.000 0.449 125 I N 1.531 122.193 120.570 0.152 0.000 2.353 125 I HA -0.054 4.116 4.170 0.000 0.000 0.248 125 I C 2.088 178.373 176.117 0.278 0.000 1.119 125 I CA 0.854 62.268 61.300 0.190 0.000 1.417 125 I CB -1.280 36.841 38.000 0.201 0.000 1.078 125 I HN 0.271 nan 8.210 nan 0.000 0.421 126 I N 0.232 120.927 120.570 0.208 0.000 2.163 126 I HA -0.323 3.847 4.170 0.000 0.000 0.243 126 I C 2.519 178.762 176.117 0.210 0.000 1.085 126 I CA 1.207 62.626 61.300 0.199 0.000 1.347 126 I CB -0.327 37.720 38.000 0.079 0.000 1.044 126 I HN 0.191 nan 8.210 nan 0.000 0.408 127 L N 0.308 121.639 121.223 0.180 0.000 2.083 127 L HA -0.139 4.201 4.340 0.000 0.000 0.209 127 L C 2.357 179.421 176.870 0.324 0.000 1.083 127 L CA 1.591 56.542 54.840 0.184 0.000 0.752 127 L CB -0.384 41.715 42.059 0.067 0.000 0.899 127 L HN -0.034 nan 8.230 nan 0.000 0.433 128 V N -0.600 119.514 119.914 0.332 0.000 2.255 128 V HA -0.321 3.799 4.120 0.000 0.000 0.247 128 V C 2.326 178.428 176.094 0.013 0.000 1.051 128 V CA 2.225 64.587 62.300 0.102 0.000 1.018 128 V CB -0.784 30.932 31.823 -0.178 0.000 0.641 128 V HN 0.340 nan 8.190 nan 0.000 0.445 129 F N -0.272 119.746 119.950 0.113 0.000 2.134 129 F HA -0.131 4.396 4.527 0.000 0.000 0.299 129 F C 2.177 178.011 175.800 0.056 0.000 1.097 129 F CA 1.663 59.705 58.000 0.070 0.000 1.264 129 F CB -0.550 38.478 39.000 0.046 0.000 1.001 129 F HN 0.069 nan 8.300 nan 0.000 0.479 130 I N -1.013 119.699 120.570 0.237 0.000 2.252 130 I HA -0.307 3.863 4.170 0.000 0.000 0.245 130 I C 2.320 178.510 176.117 0.121 0.000 1.102 130 I CA 0.904 62.289 61.300 0.141 0.000 1.385 130 I CB -0.380 37.678 38.000 0.097 0.000 1.064 130 I HN 0.093 nan 8.210 nan 0.000 0.414 131 M N 0.153 119.844 119.600 0.152 0.000 2.175 131 M HA -0.128 4.352 4.480 0.000 0.000 0.264 131 M C 2.435 178.827 176.300 0.153 0.000 1.063 131 M CA 1.683 57.077 55.300 0.156 0.000 1.119 131 M CB -0.992 31.761 32.600 0.255 0.000 1.377 131 M HN 0.259 nan 8.290 nan 0.000 0.415 132 L N -0.191 121.118 121.223 0.143 0.000 2.042 132 L HA -0.180 4.160 4.340 0.000 0.000 0.210 132 L C 2.645 179.615 176.870 0.168 0.000 1.076 132 L CA 1.240 56.189 54.840 0.181 0.000 0.749 132 L CB -0.858 41.255 42.059 0.090 0.000 0.893 132 L HN 0.267 nan 8.230 nan 0.000 0.432 133 A N -0.111 122.771 122.820 0.103 0.000 2.015 133 A HA -0.186 4.134 4.320 0.000 0.000 0.219 133 A C 2.369 179.965 177.584 0.021 0.000 1.163 133 A CA 1.896 53.966 52.037 0.055 0.000 0.646 133 A CB -0.854 18.175 19.000 0.048 0.000 0.806 133 A HN 0.540 nan 8.150 nan 0.000 0.448 134 T N -3.233 111.335 114.554 0.023 0.000 3.007 134 T HA -0.086 4.264 4.350 0.000 0.000 0.270 134 T C 0.979 175.620 174.700 -0.098 0.000 1.107 134 T CA 0.781 62.867 62.100 -0.023 0.000 1.118 134 T CB -0.487 68.377 68.868 -0.007 0.000 0.889 134 T HN 0.614 nan 8.240 nan 0.000 0.506 135 R N 0.375 120.793 120.500 -0.136 0.000 3.758 135 R HA -0.266 4.074 4.340 0.000 0.000 0.299 135 R C 1.371 177.328 176.300 -0.572 0.000 1.182 135 R CA 0.886 56.673 56.100 -0.520 0.000 0.809 135 R CB -2.231 27.796 30.300 -0.454 0.000 1.249 135 R HN 0.596 nan 8.270 nan 0.000 0.497 136 Q N 0.741 120.399 119.800 -0.237 0.000 2.197 136 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 136 Q C 1.758 177.683 176.000 -0.125 0.000 0.984 136 Q CA 2.316 58.042 55.803 -0.128 0.000 0.869 136 Q CB -0.171 28.568 28.738 0.002 0.000 0.906 136 Q HN 0.676 nan 8.270 nan 0.000 0.426 137 F N -1.176 118.749 119.950 -0.042 0.000 2.346 137 F HA -0.174 4.353 4.527 0.000 0.000 0.301 137 F C 1.609 177.418 175.800 0.016 0.000 1.070 137 F CA 0.650 58.608 58.000 -0.070 0.000 1.407 137 F CB -0.471 38.391 39.000 -0.231 0.000 1.072 137 F HN 0.044 nan 8.300 nan 0.000 0.543 138 M N 0.231 119.598 119.600 -0.388 0.000 2.562 138 M HA 0.057 4.537 4.480 0.000 0.000 0.257 138 M C 0.615 176.901 176.300 -0.023 0.000 1.099 138 M CA 0.500 55.732 55.300 -0.113 0.000 1.099 138 M CB -0.917 31.514 32.600 -0.280 0.000 1.427 138 M HN 0.102 nan 8.290 nan 0.000 0.489 139 E N 1.431 121.608 120.200 -0.037 0.000 2.418 139 E HA -0.043 4.307 4.350 0.000 0.000 0.261 139 E C 0.150 176.756 176.600 0.010 0.000 1.070 139 E CA 0.362 56.752 56.400 -0.018 0.000 0.931 139 E CB 0.264 29.956 29.700 -0.013 0.000 0.954 139 E HN 0.159 nan 8.360 nan 0.000 0.439 140 D N 0.748 121.146 120.400 -0.002 0.000 2.699 140 D HA -0.181 4.459 4.640 0.000 0.000 0.239 140 D C 0.544 176.835 176.300 -0.016 0.000 1.136 140 D CA 1.585 55.584 54.000 -0.002 0.000 0.668 140 D CB -1.315 39.492 40.800 0.012 0.000 1.060 140 D HN 0.794 nan 8.370 nan 0.000 0.429 141 G N -0.638 108.146 108.800 -0.027 0.000 2.283 141 G HA2 0.055 4.015 3.960 0.000 0.000 0.280 141 G HA3 0.055 4.015 3.960 0.000 0.000 0.280 141 G C 1.509 176.355 174.900 -0.090 0.000 1.029 141 G CA 0.946 46.014 45.100 -0.053 0.000 0.840 141 G HN 1.791 nan 8.290 nan 0.000 0.505 142 G N -1.863 106.920 108.800 -0.029 0.000 2.205 142 G HA2 -0.323 3.637 3.960 0.000 0.000 0.261 142 G HA3 -0.323 3.637 3.960 0.000 0.000 0.261 142 G C 1.192 176.110 174.900 0.030 0.000 0.980 142 G CA 1.222 46.330 45.100 0.013 0.000 0.632 142 G HN 0.819 nan 8.290 nan 0.000 0.533 143 Q N -0.235 119.561 119.800 -0.007 0.000 2.170 143 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 143 Q C 2.703 178.749 176.000 0.076 0.000 0.976 143 Q CA 1.424 57.236 55.803 0.015 0.000 0.858 143 Q CB -0.131 28.603 28.738 -0.006 0.000 0.907 143 Q HN 0.718 nan 8.270 nan 0.000 0.433 144 L N 0.144 121.424 121.223 0.095 0.000 2.017 144 L HA -0.120 4.220 4.340 0.000 0.000 0.208 144 L C 2.156 179.115 176.870 0.149 0.000 1.073 144 L CA 1.761 56.667 54.840 0.111 0.000 0.745 144 L CB -0.687 41.430 42.059 0.096 0.000 0.894 144 L HN 0.256 nan 8.230 nan 0.000 0.432 145 G N -0.312 108.628 108.800 0.234 0.000 2.422 145 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 145 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 145 G C 1.550 176.542 174.900 0.153 0.000 1.146 145 G CA 0.882 46.108 45.100 0.210 0.000 0.769 145 G HN 0.370 nan 8.290 nan 0.000 0.547 146 L N 0.311 121.667 121.223 0.222 0.000 2.083 146 L HA -0.108 4.232 4.340 0.000 0.000 0.209 146 L C 2.727 179.674 176.870 0.129 0.000 1.083 146 L CA 1.203 56.133 54.840 0.150 0.000 0.752 146 L CB -0.414 41.711 42.059 0.111 0.000 0.899 146 L HN 0.227 nan 8.230 nan 0.000 0.433 147 N N 0.480 119.247 118.700 0.113 0.000 2.084 147 N HA -0.158 4.582 4.740 0.000 0.000 0.190 147 N C 1.817 177.393 175.510 0.109 0.000 1.030 147 N CA 1.689 54.807 53.050 0.112 0.000 0.849 147 N CB -0.092 38.458 38.487 0.104 0.000 1.012 147 N HN 0.258 nan 8.380 nan 0.000 0.423 148 A N 0.658 123.527 122.820 0.081 0.000 1.908 148 A HA -0.154 4.166 4.320 0.000 0.000 0.218 148 A C 2.354 179.919 177.584 -0.032 0.000 1.181 148 A CA 1.655 53.709 52.037 0.028 0.000 0.627 148 A CB -0.587 18.408 19.000 -0.008 0.000 0.818 148 A HN 0.405 nan 8.150 nan 0.000 0.445 149 M N -0.859 118.718 119.600 -0.037 0.000 2.132 149 M HA -0.116 4.364 4.480 0.000 0.000 0.263 149 M C 2.564 178.936 176.300 0.121 0.000 1.065 149 M CA 1.367 56.649 55.300 -0.031 0.000 1.122 149 M CB -0.431 32.067 32.600 -0.171 0.000 1.365 149 M HN 0.495 nan 8.290 nan 0.000 0.411 150 A N 0.710 123.635 122.820 0.174 0.000 1.898 150 A HA -0.117 4.203 4.320 0.000 0.000 0.216 150 A C 2.038 179.716 177.584 0.157 0.000 1.181 150 A CA 1.306 53.456 52.037 0.189 0.000 0.620 150 A CB -0.865 18.238 19.000 0.172 0.000 0.819 150 A HN 0.433 nan 8.150 nan 0.000 0.442 151 I N -0.077 120.572 120.570 0.130 0.000 2.151 151 I HA -0.274 3.896 4.170 0.000 0.000 0.243 151 I C 2.623 178.788 176.117 0.080 0.000 1.080 151 I CA 1.719 63.099 61.300 0.132 0.000 1.339 151 I CB -0.231 37.850 38.000 0.135 0.000 1.039 151 I HN 0.235 nan 8.210 nan 0.000 0.409 152 S N -0.322 115.370 115.700 -0.014 0.000 2.395 152 S HA -0.151 4.319 4.470 0.000 0.000 0.225 152 S C 1.911 176.498 174.600 -0.022 0.000 1.027 152 S CA 0.818 58.964 58.200 -0.089 0.000 0.965 152 S CB -0.163 62.908 63.200 -0.216 0.000 0.812 152 S HN 0.438 nan 8.310 nan 0.000 0.482 153 Q N 0.332 120.170 119.800 0.062 0.000 2.135 153 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 153 Q C 2.061 178.161 176.000 0.167 0.000 0.981 153 Q CA 1.361 57.238 55.803 0.123 0.000 0.856 153 Q CB -0.273 28.585 28.738 0.199 0.000 0.902 153 Q HN 0.652 nan 8.270 nan 0.000 0.425 154 H N 0.958 120.078 119.070 0.083 0.000 2.423 154 H HA -0.048 4.508 4.556 0.000 0.000 0.297 154 H C 1.246 176.521 175.328 -0.088 0.000 1.075 154 H CA 1.093 57.183 56.048 0.070 0.000 1.342 154 H CB 0.381 30.208 29.762 0.109 0.000 1.395 154 H HN 0.105 nan 8.280 nan 0.000 0.530 155 K N 0.370 120.718 120.400 -0.087 0.000 2.504 155 K HA 0.034 4.354 4.320 0.000 0.000 0.195 155 K C 1.586 177.992 176.600 -0.324 0.000 1.036 155 K CA 0.240 56.427 56.287 -0.167 0.000 0.984 155 K CB 0.378 32.912 32.500 0.057 0.000 0.788 155 K HN 0.325 nan 8.250 nan 0.000 0.488 156 L N 0.140 121.159 121.223 -0.339 0.000 2.640 156 L HA 0.078 4.418 4.340 0.000 0.000 0.230 156 L C 0.629 177.112 176.870 -0.645 0.000 1.123 156 L CA 0.177 54.769 54.840 -0.414 0.000 0.900 156 L CB 0.102 41.917 42.059 -0.406 0.000 1.146 156 L HN 0.267 nan 8.230 nan 0.000 0.484 157 H N -1.540 117.334 119.070 -0.328 0.000 2.510 157 H HA 0.263 4.819 4.556 0.000 0.000 0.266 157 H C -0.060 175.162 175.328 -0.176 0.000 1.146 157 H CA -0.345 55.584 56.048 -0.199 0.000 0.993 157 H CB 0.452 30.133 29.762 -0.136 0.000 1.727 157 H HN 0.200 nan 8.280 nan 0.000 0.590 158 H N 1.481 120.559 119.070 0.012 0.000 2.615 158 H HA 0.079 4.635 4.556 0.000 0.000 0.363 158 H C 1.155 176.520 175.328 0.061 0.000 1.148 158 H CA 0.027 56.089 56.048 0.024 0.000 1.401 158 H CB 0.984 30.749 29.762 0.005 0.000 1.461 158 H HN 0.215 nan 8.280 nan 0.000 0.588 159 T N -1.387 113.296 114.554 0.215 0.000 2.748 159 T HA -0.031 4.319 4.350 0.000 0.000 0.304 159 T C 1.396 176.229 174.700 0.222 0.000 1.041 159 T CA -0.516 61.700 62.100 0.193 0.000 1.033 159 T CB 0.499 69.466 68.868 0.164 0.000 0.995 159 T HN 0.459 nan 8.240 nan 0.000 0.536 160 F N 1.081 121.087 119.950 0.094 0.000 2.102 160 F HA -0.000 4.527 4.527 0.000 0.000 0.298 160 F C 2.023 177.892 175.800 0.116 0.000 1.105 160 F CA 1.413 59.469 58.000 0.093 0.000 1.239 160 F CB -0.526 38.503 39.000 0.048 0.000 0.991 160 F HN 0.514 nan 8.300 nan 0.000 0.474 161 L N 0.742 122.183 121.223 0.364 0.000 2.017 161 L HA -0.232 4.108 4.340 0.000 0.000 0.208 161 L C 2.478 179.470 176.870 0.203 0.000 1.073 161 L CA 2.285 57.291 54.840 0.277 0.000 0.745 161 L CB -1.416 40.758 42.059 0.191 0.000 0.894 161 L HN 0.430 nan 8.230 nan 0.000 0.432 162 Q N -0.681 119.201 119.800 0.137 0.000 2.045 162 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 162 Q C 2.120 178.094 176.000 -0.042 0.000 0.991 162 Q CA 2.346 58.181 55.803 0.055 0.000 0.851 162 Q CB -0.307 28.472 28.738 0.069 0.000 0.911 162 Q HN 0.651 nan 8.270 nan 0.000 0.418 163 A N 0.217 123.016 122.820 -0.034 0.000 1.902 163 A HA -0.196 4.124 4.320 0.000 0.000 0.217 163 A C 1.874 179.407 177.584 -0.084 0.000 1.181 163 A CA 1.384 53.365 52.037 -0.094 0.000 0.623 163 A CB -1.038 17.943 19.000 -0.032 0.000 0.818 163 A HN 0.652 nan 8.150 nan 0.000 0.443 164 F N 1.088 120.915 119.950 -0.206 0.000 2.095 164 F HA -0.115 4.412 4.527 0.000 0.000 0.298 164 F C 2.504 178.244 175.800 -0.100 0.000 1.104 164 F CA 1.485 59.393 58.000 -0.152 0.000 1.232 164 F CB -0.505 38.449 39.000 -0.076 0.000 0.987 164 F HN 0.242 nan 8.300 nan 0.000 0.475 165 A N 0.637 123.434 122.820 -0.039 0.000 1.933 165 A HA -0.133 4.187 4.320 0.000 0.000 0.218 165 A C 2.273 179.696 177.584 -0.270 0.000 1.175 165 A CA 1.810 53.751 52.037 -0.161 0.000 0.628 165 A CB -1.238 17.765 19.000 0.005 0.000 0.814 165 A HN 0.524 nan 8.150 nan 0.000 0.444 166 L N -0.793 120.316 121.223 -0.189 0.000 2.131 166 L HA -0.109 4.231 4.340 0.000 0.000 0.210 166 L C 2.761 179.506 176.870 -0.208 0.000 1.092 166 L CA 1.002 55.754 54.840 -0.147 0.000 0.759 166 L CB -0.637 41.383 42.059 -0.065 0.000 0.903 166 L HN 0.490 nan 8.230 nan 0.000 0.435 167 G N -0.104 108.549 108.800 -0.246 0.000 2.403 167 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 167 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 167 G C 1.528 176.208 174.900 -0.368 0.000 1.154 167 G CA 0.378 45.323 45.100 -0.258 0.000 0.784 167 G HN 0.171 nan 8.290 nan 0.000 0.538 168 L N 0.681 121.600 121.223 -0.507 0.000 1.989 168 L HA -0.002 4.338 4.340 0.000 0.000 0.211 168 L C 2.609 179.228 176.870 -0.418 0.000 1.071 168 L CA 1.770 56.318 54.840 -0.486 0.000 0.749 168 L CB -0.655 41.052 42.059 -0.586 0.000 0.890 168 L HN 0.096 nan 8.230 nan 0.000 0.431 169 M N -1.018 118.250 119.600 -0.553 0.000 2.159 169 M HA -0.224 4.256 4.480 0.000 0.000 0.263 169 M C 2.636 178.575 176.300 -0.601 0.000 1.063 169 M CA 1.747 56.587 55.300 -0.766 0.000 1.110 169 M CB -2.112 29.514 32.600 -1.623 0.000 1.374 169 M HN 0.636 nan 8.290 nan 0.000 0.411 170 C N 1.197 120.213 119.300 -0.472 0.000 2.413 170 C HA -0.198 4.262 4.460 0.000 0.000 0.277 170 C C 2.595 177.338 174.990 -0.411 0.000 1.228 170 C CA 1.729 60.516 59.018 -0.384 0.000 1.731 170 C CB -1.161 26.359 27.740 -0.366 0.000 2.042 170 C HN 0.585 nan 8.230 nan 0.000 0.468 171 N N 0.236 118.739 118.700 -0.329 0.000 2.409 171 N HA 0.070 4.810 4.740 0.000 0.000 0.179 171 N C 1.537 176.913 175.510 -0.223 0.000 1.032 171 N CA 0.959 53.844 53.050 -0.274 0.000 0.898 171 N CB -0.467 37.864 38.487 -0.259 0.000 0.971 171 N HN 0.653 nan 8.380 nan 0.000 0.441 172 I N -0.032 120.429 120.570 -0.181 0.000 2.179 172 I HA -0.254 3.916 4.170 0.000 0.000 0.242 172 I C 1.791 177.872 176.117 -0.060 0.000 1.088 172 I CA 0.691 61.944 61.300 -0.078 0.000 1.357 172 I CB -0.094 37.870 38.000 -0.060 0.000 1.051 172 I HN 0.182 nan 8.210 nan 0.000 0.409 173 L N 0.042 121.233 121.223 -0.055 0.000 2.046 173 L HA -0.163 4.177 4.340 0.000 0.000 0.208 173 L C 2.567 179.427 176.870 -0.016 0.000 1.077 173 L CA 1.671 56.532 54.840 0.035 0.000 0.747 173 L CB -1.016 41.153 42.059 0.182 0.000 0.896 173 L HN 0.137 nan 8.230 nan 0.000 0.432 174 V N -1.227 118.614 119.914 -0.122 0.000 2.379 174 V HA -0.269 3.851 4.120 0.000 0.000 0.245 174 V C 2.681 178.654 176.094 -0.202 0.000 1.044 174 V CA 1.326 63.556 62.300 -0.117 0.000 1.036 174 V CB -0.340 31.391 31.823 -0.153 0.000 0.664 174 V HN 0.471 nan 8.190 nan 0.000 0.453 175 C N -0.340 118.749 119.300 -0.352 0.000 2.446 175 C HA -0.094 4.366 4.460 0.000 0.000 0.277 175 C C 2.656 177.232 174.990 -0.690 0.000 1.275 175 C CA 0.727 59.328 59.018 -0.695 0.000 1.727 175 C CB -1.032 26.015 27.740 -1.156 0.000 2.010 175 C HN 0.514 nan 8.230 nan 0.000 0.486 176 L N 1.031 122.041 121.223 -0.355 0.000 2.013 176 L HA -0.234 4.106 4.340 0.000 0.000 0.212 176 L C 2.881 179.795 176.870 0.074 0.000 1.073 176 L CA 1.847 56.721 54.840 0.057 0.000 0.753 176 L CB -0.813 41.338 42.059 0.154 0.000 0.890 176 L HN 0.378 nan 8.230 nan 0.000 0.432 177 A N -0.413 122.403 122.820 -0.006 0.000 1.858 177 A HA -0.169 4.151 4.320 0.000 0.000 0.216 177 A C 2.311 179.841 177.584 -0.090 0.000 1.190 177 A CA 1.992 54.025 52.037 -0.007 0.000 0.617 177 A CB -0.951 18.058 19.000 0.016 0.000 0.827 177 A HN 0.186 nan 8.150 nan 0.000 0.443 178 V N -0.701 119.112 119.914 -0.169 0.000 2.295 178 V HA -0.287 3.833 4.120 0.000 0.000 0.246 178 V C 2.287 177.998 176.094 -0.639 0.000 1.049 178 V CA 1.885 63.999 62.300 -0.309 0.000 1.024 178 V CB -1.090 30.577 31.823 -0.260 0.000 0.648 178 V HN 0.847 nan 8.190 nan 0.000 0.447 179 W N 0.503 121.404 121.300 -0.666 0.000 2.302 179 W HA -0.304 4.356 4.660 0.000 0.000 0.320 179 W C 2.362 178.647 176.519 -0.391 0.000 1.241 179 W CA 2.413 59.395 57.345 -0.605 0.000 1.264 179 W CB -0.438 29.042 29.460 0.034 0.000 1.154 179 W HN 0.244 nan 8.180 nan 0.000 0.483 180 M N 0.790 120.283 119.600 -0.178 0.000 2.202 180 M HA -0.212 4.268 4.480 0.000 0.000 0.262 180 M C 2.089 178.243 176.300 -0.244 0.000 1.063 180 M CA 2.557 57.754 55.300 -0.170 0.000 1.097 180 M CB -0.948 31.664 32.600 0.020 0.000 1.382 180 M HN 0.085 nan 8.290 nan 0.000 0.413 181 T N -1.840 112.541 114.554 -0.288 0.000 3.072 181 T HA -0.062 4.288 4.350 0.000 0.000 0.266 181 T C 1.292 175.954 174.700 -0.064 0.000 1.127 181 T CA 0.534 62.536 62.100 -0.162 0.000 1.107 181 T CB -0.451 68.343 68.868 -0.123 0.000 0.910 181 T HN 0.147 nan 8.240 nan 0.000 0.513 182 F N 3.043 122.857 119.950 -0.226 0.000 2.293 182 F HA 0.101 4.628 4.527 0.000 0.000 0.300 182 F C 2.611 178.278 175.800 -0.221 0.000 1.086 182 F CA 0.272 58.122 58.000 -0.250 0.000 1.375 182 F CB -0.921 37.841 39.000 -0.397 0.000 1.045 182 F HN 0.380 nan 8.300 nan 0.000 0.516 183 S N -1.006 114.653 115.700 -0.068 0.000 2.605 183 S HA 0.519 4.989 4.470 0.000 0.000 0.217 183 S C 0.883 175.471 174.600 -0.020 0.000 0.958 183 S CA -0.126 58.043 58.200 -0.052 0.000 0.919 183 S CB -0.663 62.492 63.200 -0.075 0.000 0.780 183 S HN 0.141 nan 8.310 nan 0.000 0.507 184 A N 2.168 124.982 122.820 -0.010 0.000 2.407 184 A HA 0.509 4.829 4.320 0.000 0.000 0.248 184 A C 1.061 178.648 177.584 0.006 0.000 1.082 184 A CA -0.652 51.384 52.037 -0.002 0.000 0.785 184 A CB 0.318 19.318 19.000 0.000 0.000 1.020 184 A HN 0.564 nan 8.150 nan 0.000 0.489 185 R N 0.618 121.120 120.500 0.004 0.000 2.476 185 R HA 0.218 4.558 4.340 0.000 0.000 0.276 185 R C -0.101 176.203 176.300 0.005 0.000 0.941 185 R CA 0.711 56.814 56.100 0.005 0.000 1.088 185 R CB 0.157 30.460 30.300 0.005 0.000 1.216 185 R HN 0.800 nan 8.270 nan 0.000 0.533 186 S N -1.214 114.489 115.700 0.005 0.000 2.643 186 S HA 0.305 4.775 4.470 0.000 0.000 0.270 186 S C 0.481 175.084 174.600 0.004 0.000 1.166 186 S CA -0.943 57.259 58.200 0.004 0.000 0.815 186 S CB 0.927 64.129 63.200 0.003 0.000 1.139 186 S HN -0.007 nan 8.310 nan 0.000 0.472 187 L N 0.596 121.821 121.223 0.003 0.000 2.141 187 L HA -0.022 4.318 4.340 0.000 0.000 0.209 187 L C 2.633 179.504 176.870 0.001 0.000 1.094 187 L CA 1.530 56.371 54.840 0.002 0.000 0.763 187 L CB -1.117 40.943 42.059 0.000 0.000 0.908 187 L HN 0.835 nan 8.230 nan 0.000 0.437 188 T N -0.812 113.742 114.554 0.001 0.000 2.746 188 T HA -0.181 4.169 4.350 0.000 0.000 0.267 188 T C 1.425 176.126 174.700 0.001 0.000 1.039 188 T CA 1.494 63.594 62.100 0.001 0.000 1.142 188 T CB -0.248 68.621 68.868 0.001 0.000 0.866 188 T HN 0.284 nan 8.240 nan 0.000 0.444 189 D N 1.066 121.467 120.400 0.001 0.000 2.133 189 D HA -0.088 4.552 4.640 0.000 0.000 0.195 189 D C 2.195 178.494 176.300 -0.003 0.000 0.997 189 D CA 1.186 55.186 54.000 0.000 0.000 0.840 189 D CB -0.117 40.683 40.800 0.000 0.000 0.947 189 D HN 0.414 nan 8.370 nan 0.000 0.452 190 K N 0.035 120.433 120.400 -0.003 0.000 2.062 190 K HA -0.013 4.307 4.320 0.000 0.000 0.205 190 K C 2.231 178.827 176.600 -0.005 0.000 1.051 190 K CA 0.430 56.712 56.287 -0.008 0.000 0.941 190 K CB -0.101 32.397 32.500 -0.004 0.000 0.719 190 K HN -0.006 nan 8.250 nan 0.000 0.440 191 V N 1.835 121.748 119.914 -0.002 0.000 2.287 191 V HA -0.267 3.853 4.120 0.000 0.000 0.248 191 V C 2.320 178.415 176.094 0.002 0.000 1.053 191 V CA 1.588 63.889 62.300 0.001 0.000 1.027 191 V CB -0.355 31.469 31.823 0.001 0.000 0.646 191 V HN 0.364 nan 8.190 nan 0.000 0.447 192 M N 0.093 119.695 119.600 0.002 0.000 2.296 192 M HA -0.058 4.422 4.480 0.000 0.000 0.265 192 M C 2.176 178.480 176.300 0.008 0.000 1.064 192 M CA 1.528 56.831 55.300 0.005 0.000 1.109 192 M CB -0.932 31.671 32.600 0.005 0.000 1.396 192 M HN 0.543 nan 8.290 nan 0.000 0.430 193 V N -3.518 116.400 119.914 0.006 0.000 3.354 193 V HA 0.022 4.142 4.120 0.000 0.000 0.258 193 V C 1.919 178.022 176.094 0.014 0.000 1.159 193 V CA 0.565 62.872 62.300 0.012 0.000 1.125 193 V CB -0.710 31.116 31.823 0.006 0.000 0.774 193 V HN 0.312 nan 8.190 nan 0.000 0.464 194 L N -0.359 120.869 121.223 0.008 0.000 2.209 194 L HA 0.121 4.461 4.340 0.000 0.000 0.207 194 L C 2.551 179.434 176.870 0.023 0.000 1.094 194 L CA 1.165 56.015 54.840 0.016 0.000 0.790 194 L CB -0.310 41.754 42.059 0.009 0.000 0.932 194 L HN 0.226 nan 8.230 nan 0.000 0.447 195 I N 0.089 120.666 120.570 0.012 0.000 2.099 195 I HA -0.355 3.815 4.170 0.000 0.000 0.239 195 I C 2.422 178.536 176.117 -0.005 0.000 1.066 195 I CA 1.695 62.995 61.300 0.001 0.000 1.324 195 I CB -0.335 37.661 38.000 -0.006 0.000 1.037 195 I HN 0.213 nan 8.210 nan 0.000 0.401 196 L N 0.168 121.393 121.223 0.004 0.000 2.056 196 L HA -0.110 4.230 4.340 0.000 0.000 0.207 196 L C -0.245 176.637 176.870 0.020 0.000 1.078 196 L CA 1.288 56.129 54.840 0.002 0.000 0.749 196 L CB -2.010 40.056 42.059 0.012 0.000 0.901 196 L HN 0.209 nan 8.230 nan 0.000 0.433 197 P HA -0.106 nan 4.420 nan 0.000 0.217 197 P C 1.948 179.326 177.300 0.129 0.000 1.150 197 P CA 1.069 64.229 63.100 0.100 0.000 0.832 197 P CB 0.062 31.827 31.700 0.108 0.000 0.787 198 V N 0.448 120.407 119.914 0.075 0.000 2.307 198 V HA -0.197 3.924 4.120 0.000 0.000 0.245 198 V C 2.568 178.478 176.094 -0.307 0.000 1.045 198 V CA 2.146 64.429 62.300 -0.028 0.000 1.024 198 V CB -1.730 30.106 31.823 0.021 0.000 0.651 198 V HN 0.085 nan 8.190 nan 0.000 0.449 199 A N -0.426 122.287 122.820 -0.178 0.000 1.978 199 A HA -0.256 4.064 4.320 0.000 0.000 0.220 199 A C 2.250 179.699 177.584 -0.226 0.000 1.170 199 A CA 2.214 54.126 52.037 -0.210 0.000 0.636 199 A CB -0.526 18.401 19.000 -0.123 0.000 0.810 199 A HN 0.436 nan 8.150 nan 0.000 0.448 200 M N -0.318 119.203 119.600 -0.132 0.000 2.099 200 M HA -0.091 4.389 4.480 0.000 0.000 0.262 200 M C 2.114 178.325 176.300 -0.149 0.000 1.067 200 M CA 2.200 57.444 55.300 -0.094 0.000 1.124 200 M CB -0.788 31.824 32.600 0.020 0.000 1.353 200 M HN 0.599 nan 8.290 nan 0.000 0.410 201 F N 0.185 120.063 119.950 -0.120 0.000 2.186 201 F HA -0.027 4.500 4.527 0.000 0.000 0.299 201 F C 1.755 177.363 175.800 -0.321 0.000 1.090 201 F CA 1.091 59.023 58.000 -0.113 0.000 1.307 201 F CB -1.568 37.517 39.000 0.141 0.000 1.019 201 F HN -0.049 nan 8.300 nan 0.000 0.489 202 V N 1.223 120.544 119.914 -0.988 0.000 2.283 202 V HA -0.236 3.884 4.120 0.000 0.000 0.243 202 V C 2.916 178.728 176.094 -0.469 0.000 1.039 202 V CA 2.087 63.822 62.300 -0.942 0.000 1.016 202 V CB -1.166 29.905 31.823 -1.253 0.000 0.650 202 V HN 0.642 nan 8.190 nan 0.000 0.449 203 S N -0.694 114.793 115.700 -0.355 0.000 2.419 203 S HA -0.186 4.284 4.470 0.000 0.000 0.233 203 S C 1.941 176.401 174.600 -0.233 0.000 1.016 203 S CA 1.796 59.862 58.200 -0.223 0.000 0.974 203 S CB -0.475 62.615 63.200 -0.182 0.000 0.786 203 S HN 0.429 nan 8.310 nan 0.000 0.492 204 S N 0.303 115.776 115.700 -0.379 0.000 2.562 204 S HA 0.363 4.833 4.470 0.000 0.000 0.221 204 S C 1.403 175.770 174.600 -0.388 0.000 0.975 204 S CA 0.572 58.463 58.200 -0.516 0.000 0.918 204 S CB -0.497 61.994 63.200 -1.182 0.000 0.772 204 S HN 1.176 nan 8.310 nan 0.000 0.531 205 G N 1.067 109.732 108.800 -0.225 0.000 2.143 205 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 205 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 205 G C -0.009 174.993 174.900 0.170 0.000 0.991 205 G CA -0.181 44.929 45.100 0.016 0.000 0.689 205 G HN 0.366 nan 8.290 nan 0.000 0.522 206 F N 0.918 120.956 119.950 0.147 0.000 2.496 206 F HA 0.455 4.982 4.527 0.000 0.000 0.344 206 F C 1.039 176.936 175.800 0.161 0.000 1.155 206 F CA -1.013 57.064 58.000 0.127 0.000 1.302 206 F CB 0.544 39.622 39.000 0.130 0.000 1.159 206 F HN 0.044 nan 8.300 nan 0.000 0.595 207 E N 0.973 121.327 120.200 0.256 0.000 2.166 207 E HA 0.127 4.477 4.350 0.000 0.000 0.275 207 E C -0.854 175.833 176.600 0.146 0.000 0.941 207 E CA -0.390 56.139 56.400 0.216 0.000 0.784 207 E CB 1.740 31.530 29.700 0.150 0.000 1.115 207 E HN 0.490 nan 8.360 nan 0.000 0.399 208 H N 2.830 121.994 119.070 0.156 0.000 2.551 208 H HA 0.082 4.638 4.556 0.000 0.000 0.321 208 H C 1.226 176.685 175.328 0.217 0.000 1.028 208 H CA -0.510 55.606 56.048 0.113 0.000 1.215 208 H CB 0.935 30.778 29.762 0.136 0.000 1.414 208 H HN 0.729 nan 8.280 nan 0.000 0.480 209 C N 4.721 123.982 119.300 -0.064 0.000 2.413 209 C HA -0.069 4.391 4.460 0.000 0.000 0.277 209 C C 2.366 177.493 174.990 0.227 0.000 1.265 209 C CA -0.016 59.076 59.018 0.123 0.000 1.752 209 C CB -0.906 26.914 27.740 0.134 0.000 1.998 209 C HN 0.697 nan 8.230 nan 0.000 0.489 210 I N 2.606 123.336 120.570 0.267 0.000 2.286 210 I HA -0.036 4.134 4.170 0.000 0.000 0.245 210 I C 3.082 179.468 176.117 0.448 0.000 1.104 210 I CA 1.594 63.100 61.300 0.343 0.000 1.397 210 I CB -1.937 36.312 38.000 0.416 0.000 1.072 210 I HN 0.421 nan 8.210 nan 0.000 0.417 211 A N 1.303 124.525 122.820 0.669 0.000 1.933 211 A HA -0.208 4.112 4.320 0.000 0.000 0.218 211 A C 2.030 179.971 177.584 0.596 0.000 1.175 211 A CA 1.803 54.234 52.037 0.657 0.000 0.628 211 A CB -0.722 18.752 19.000 0.789 0.000 0.814 211 A HN 0.420 nan 8.150 nan 0.000 0.444 212 N N -0.426 118.560 118.700 0.478 0.000 2.309 212 N HA -0.049 4.691 4.740 0.000 0.000 0.182 212 N C 1.551 177.156 175.510 0.158 0.000 1.018 212 N CA 1.211 54.430 53.050 0.281 0.000 0.876 212 N CB -0.474 38.246 38.487 0.389 0.000 0.972 212 N HN 0.555 nan 8.380 nan 0.000 0.434 213 M N -0.876 118.914 119.600 0.316 0.000 2.279 213 M HA -0.113 4.367 4.480 0.000 0.000 0.264 213 M C 1.604 177.982 176.300 0.130 0.000 1.062 213 M CA 1.185 56.648 55.300 0.273 0.000 1.099 213 M CB -0.159 32.568 32.600 0.211 0.000 1.394 213 M HN 0.111 nan 8.290 nan 0.000 0.426 214 F N 0.555 120.526 119.950 0.035 0.000 2.220 214 F HA -0.101 4.426 4.527 0.000 0.000 0.290 214 F C 2.469 178.178 175.800 -0.153 0.000 1.080 214 F CA 1.311 59.298 58.000 -0.022 0.000 1.318 214 F CB -0.303 38.725 39.000 0.048 0.000 1.063 214 F HN -0.010 nan 8.300 nan 0.000 0.498 215 Q N 0.676 120.289 119.800 -0.311 0.000 2.079 215 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 215 Q C 1.892 177.489 176.000 -0.671 0.000 0.974 215 Q CA 2.407 57.838 55.803 -0.620 0.000 0.840 215 Q CB -0.651 27.533 28.738 -0.924 0.000 0.898 215 Q HN 0.356 nan 8.270 nan 0.000 0.430 216 V N 1.038 120.539 119.914 -0.688 0.000 2.346 216 V HA -0.076 4.044 4.120 0.000 0.000 0.244 216 V C -0.907 174.725 176.094 -0.770 0.000 1.037 216 V CA 1.690 63.525 62.300 -0.774 0.000 1.029 216 V CB -1.368 29.790 31.823 -1.108 0.000 0.663 216 V HN 0.278 nan 8.190 nan 0.000 0.454 217 P HA -0.186 nan 4.420 nan 0.000 0.216 217 P C 1.863 178.849 177.300 -0.524 0.000 1.150 217 P CA 1.448 64.225 63.100 -0.538 0.000 0.837 217 P CB -0.115 31.458 31.700 -0.212 0.000 0.786 218 M N 0.055 119.250 119.600 -0.674 0.000 2.080 218 M HA -0.130 4.350 4.480 0.000 0.000 0.260 218 M C 1.945 177.954 176.300 -0.485 0.000 1.068 218 M CA 2.090 56.995 55.300 -0.658 0.000 1.109 218 M CB -1.320 30.669 32.600 -1.019 0.000 1.342 218 M HN -0.129 nan 8.290 nan 0.000 0.405 219 A N -0.139 122.394 122.820 -0.479 0.000 1.933 219 A HA -0.100 4.220 4.320 0.000 0.000 0.218 219 A C 2.190 179.529 177.584 -0.409 0.000 1.175 219 A CA 1.866 53.667 52.037 -0.395 0.000 0.628 219 A CB -1.119 17.683 19.000 -0.329 0.000 0.814 219 A HN 0.617 nan 8.150 nan 0.000 0.444 220 I N -0.261 120.047 120.570 -0.436 0.000 2.226 220 I HA -0.215 3.955 4.170 0.000 0.000 0.245 220 I C 2.693 178.615 176.117 -0.325 0.000 1.100 220 I CA 1.160 62.222 61.300 -0.396 0.000 1.374 220 I CB -0.614 37.034 38.000 -0.587 0.000 1.057 220 I HN 0.394 nan 8.210 nan 0.000 0.413 221 G N 1.124 109.721 108.800 -0.339 0.000 2.418 221 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 221 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 221 G C 1.701 176.372 174.900 -0.382 0.000 1.158 221 G CA 0.626 45.553 45.100 -0.288 0.000 0.771 221 G HN 0.317 nan 8.290 nan 0.000 0.545 222 I N 0.617 120.882 120.570 -0.508 0.000 2.226 222 I HA -0.175 3.995 4.170 0.000 0.000 0.245 222 I C 2.703 178.360 176.117 -0.766 0.000 1.100 222 I CA 1.542 62.342 61.300 -0.834 0.000 1.374 222 I CB -0.160 37.353 38.000 -0.811 0.000 1.057 222 I HN 0.170 nan 8.210 nan 0.000 0.413 223 K N 0.669 120.716 120.400 -0.589 0.000 2.063 223 K HA -0.226 4.094 4.320 0.000 0.000 0.208 223 K C 2.035 178.353 176.600 -0.471 0.000 1.048 223 K CA 1.900 57.888 56.287 -0.499 0.000 0.928 223 K CB -0.144 32.006 32.500 -0.584 0.000 0.713 223 K HN 0.260 nan 8.250 nan 0.000 0.442 224 Y N -1.212 118.867 120.300 -0.369 0.000 2.476 224 Y HA 0.053 4.603 4.550 0.000 0.000 0.283 224 Y C 1.472 177.151 175.900 -0.369 0.000 1.109 224 Y CA 0.364 58.227 58.100 -0.395 0.000 1.246 224 Y CB 0.251 38.358 38.460 -0.588 0.000 1.068 224 Y HN 0.002 nan 8.280 nan 0.000 0.552 225 F N -0.492 119.409 119.950 -0.081 0.000 2.746 225 F HA 0.395 4.922 4.527 0.000 0.000 0.297 225 F C 1.450 177.143 175.800 -0.178 0.000 1.113 225 F CA -0.788 57.153 58.000 -0.099 0.000 1.367 225 F CB -0.854 38.080 39.000 -0.110 0.000 1.111 225 F HN -0.210 nan 8.300 nan 0.000 0.590 226 A N 2.417 125.056 122.820 -0.301 0.000 2.540 226 A HA 0.292 4.612 4.320 0.000 0.000 0.239 226 A C -2.065 175.532 177.584 0.022 0.000 1.061 226 A CA -0.829 50.983 52.037 -0.375 0.000 0.758 226 A CB -0.751 17.610 19.000 -1.065 0.000 0.991 226 A HN -0.021 nan 8.150 nan 0.000 0.502 227 P HA 0.221 nan 4.420 nan 0.000 0.276 227 P C 0.576 178.025 177.300 0.248 0.000 1.261 227 P CA -0.366 62.849 63.100 0.192 0.000 0.800 227 P CB 0.623 32.423 31.700 0.167 0.000 1.066 228 E N 1.007 121.377 120.200 0.284 0.000 2.209 228 E HA -0.187 4.163 4.350 0.000 0.000 0.196 228 E C 1.624 178.382 176.600 0.263 0.000 0.993 228 E CA 2.031 58.639 56.400 0.348 0.000 0.819 228 E CB -0.913 28.928 29.700 0.236 0.000 0.745 228 E HN 0.400 nan 8.360 nan 0.000 0.477 229 S N -0.717 115.091 115.700 0.180 0.000 2.419 229 S HA -0.164 4.306 4.470 0.000 0.000 0.233 229 S C 1.998 176.663 174.600 0.107 0.000 1.016 229 S CA 0.862 59.136 58.200 0.124 0.000 0.974 229 S CB -0.781 62.474 63.200 0.091 0.000 0.786 229 S HN 0.399 nan 8.310 nan 0.000 0.492 230 F N 1.354 121.264 119.950 -0.066 0.000 2.113 230 F HA 0.064 4.591 4.527 0.000 0.000 0.297 230 F C 1.877 177.547 175.800 -0.218 0.000 1.103 230 F CA 1.172 59.046 58.000 -0.211 0.000 1.248 230 F CB -0.599 38.160 39.000 -0.402 0.000 0.999 230 F HN 0.199 nan 8.300 nan 0.000 0.475 231 W N 0.224 121.595 121.300 0.118 0.000 2.388 231 W HA -0.048 4.612 4.660 0.000 0.000 0.294 231 W C 2.600 179.082 176.519 -0.061 0.000 1.212 231 W CA 1.148 58.492 57.345 -0.001 0.000 1.271 231 W CB -0.918 28.601 29.460 0.099 0.000 1.126 231 W HN 0.086 nan 8.180 nan 0.000 0.535 232 A N 1.050 123.978 122.820 0.179 0.000 1.898 232 A HA -0.204 4.116 4.320 0.000 0.000 0.216 232 A C 1.991 179.579 177.584 0.006 0.000 1.181 232 A CA 2.009 54.100 52.037 0.091 0.000 0.620 232 A CB -0.988 18.064 19.000 0.087 0.000 0.819 232 A HN 0.446 nan 8.150 nan 0.000 0.442 233 M N -0.732 118.833 119.600 -0.058 0.000 2.419 233 M HA -0.008 4.472 4.480 0.000 0.000 0.264 233 M C 1.697 177.910 176.300 -0.146 0.000 1.082 233 M CA 1.918 57.163 55.300 -0.093 0.000 1.119 233 M CB -0.820 31.724 32.600 -0.095 0.000 1.398 233 M HN 0.310 nan 8.290 nan 0.000 0.453 234 T N -3.219 111.194 114.554 -0.236 0.000 3.054 234 T HA 0.388 4.738 4.350 0.000 0.000 0.259 234 T C 1.697 176.347 174.700 -0.084 0.000 1.092 234 T CA 0.592 62.548 62.100 -0.238 0.000 1.121 234 T CB -0.240 68.344 68.868 -0.473 0.000 0.912 234 T HN 0.734 nan 8.240 nan 0.000 0.489 235 G N 1.454 110.243 108.800 -0.019 0.000 2.155 235 G HA2 -0.057 3.903 3.960 0.000 0.000 0.257 235 G HA3 -0.057 3.903 3.960 0.000 0.000 0.257 235 G C 0.296 175.251 174.900 0.092 0.000 0.983 235 G CA 0.154 45.275 45.100 0.034 0.000 0.676 235 G HN 1.157 nan 8.290 nan 0.000 0.528 236 A N -0.342 122.585 122.820 0.180 0.000 2.242 236 A HA 0.867 5.187 4.320 0.000 0.000 0.304 236 A C 0.199 178.016 177.584 0.389 0.000 1.100 236 A CA 0.364 52.599 52.037 0.330 0.000 0.860 236 A CB 0.775 20.083 19.000 0.514 0.000 1.168 236 A HN 1.753 nan 8.150 nan 0.000 0.503 237 N N -1.795 117.012 118.700 0.179 0.000 2.494 237 N HA 0.304 5.044 4.740 0.000 0.000 0.270 237 N C -0.006 175.116 175.510 -0.648 0.000 1.285 237 N CA -0.649 52.172 53.050 -0.381 0.000 0.812 237 N CB 1.009 39.348 38.487 -0.246 0.000 1.557 237 N HN 0.440 nan 8.380 nan 0.000 0.487 238 I N 0.028 119.911 120.570 -1.145 0.000 2.493 238 I HA -0.092 4.078 4.170 0.000 0.000 0.254 238 I C 1.820 177.796 176.117 -0.234 0.000 1.160 238 I CA 1.251 62.096 61.300 -0.759 0.000 1.445 238 I CB -0.195 37.388 38.000 -0.695 0.000 1.086 238 I HN 0.807 nan 8.210 nan 0.000 0.433 239 A N -0.148 122.538 122.820 -0.223 0.000 2.067 239 A HA -0.213 4.107 4.320 0.000 0.000 0.219 239 A C 2.079 179.593 177.584 -0.117 0.000 1.158 239 A CA 1.153 53.113 52.037 -0.129 0.000 0.661 239 A CB -0.475 18.455 19.000 -0.118 0.000 0.801 239 A HN 0.607 nan 8.150 nan 0.000 0.452 240 Q N -1.921 117.792 119.800 -0.145 0.000 2.488 240 Q HA -0.083 4.257 4.340 0.000 0.000 0.211 240 Q C -0.126 175.532 176.000 -0.569 0.000 0.967 240 Q CA 0.823 56.430 55.803 -0.327 0.000 0.926 240 Q CB -0.092 28.419 28.738 -0.378 0.000 0.992 240 Q HN 0.901 nan 8.270 nan 0.000 0.506 241 Y N -1.913 118.356 120.300 -0.051 0.000 2.716 241 Y HA 0.376 4.926 4.550 0.000 0.000 0.260 241 Y C 1.324 177.186 175.900 -0.064 0.000 1.141 241 Y CA -0.304 57.774 58.100 -0.036 0.000 1.168 241 Y CB 0.263 38.711 38.460 -0.020 0.000 1.189 241 Y HN 0.038 nan 8.280 nan 0.000 0.549 242 A N 0.425 123.256 122.820 0.018 0.000 1.978 242 A HA -0.248 4.072 4.320 0.000 0.000 0.220 242 A C 1.911 179.521 177.584 0.045 0.000 1.170 242 A CA 2.217 54.266 52.037 0.020 0.000 0.636 242 A CB -0.418 18.583 19.000 0.002 0.000 0.810 242 A HN 0.561 nan 8.150 nan 0.000 0.448 243 D N -0.926 119.512 120.400 0.064 0.000 2.310 243 D HA -0.034 4.606 4.640 0.000 0.000 0.212 243 D C 0.534 176.850 176.300 0.026 0.000 0.965 243 D CA 0.244 54.294 54.000 0.083 0.000 0.879 243 D CB -0.420 40.515 40.800 0.225 0.000 0.921 243 D HN 0.269 nan 8.370 nan 0.000 0.510 244 L N 2.002 123.241 121.223 0.027 0.000 2.302 244 L HA 0.323 4.663 4.340 0.000 0.000 0.285 244 L C -0.818 176.016 176.870 -0.060 0.000 1.090 244 L CA -0.240 54.578 54.840 -0.038 0.000 0.866 244 L CB -0.670 41.374 42.059 -0.025 0.000 1.244 244 L HN 0.151 nan 8.230 nan 0.000 0.435 245 N N 1.275 119.933 118.700 -0.071 0.000 2.927 245 N HA 0.283 5.023 4.740 0.000 0.000 0.248 245 N C 0.111 175.589 175.510 -0.053 0.000 1.443 245 N CA -0.771 52.251 53.050 -0.047 0.000 0.870 245 N CB 0.134 38.669 38.487 0.080 0.000 1.444 245 N HN -0.029 nan 8.380 nan 0.000 0.519 246 F N -0.091 119.923 119.950 0.107 0.000 2.186 246 F HA -0.015 4.512 4.527 0.000 0.000 0.299 246 F C 2.196 178.078 175.800 0.136 0.000 1.090 246 F CA 0.811 58.906 58.000 0.157 0.000 1.307 246 F CB -0.226 38.845 39.000 0.118 0.000 1.019 246 F HN 0.332 nan 8.300 nan 0.000 0.489 247 V N 0.500 120.564 119.914 0.250 0.000 2.252 247 V HA -0.353 3.767 4.120 0.000 0.000 0.249 247 V C 2.195 178.356 176.094 0.112 0.000 1.056 247 V CA 2.221 64.610 62.300 0.148 0.000 1.022 247 V CB -0.673 31.214 31.823 0.106 0.000 0.641 247 V HN 0.325 nan 8.190 nan 0.000 0.445 248 N N -0.361 118.395 118.700 0.092 0.000 2.166 248 N HA -0.168 4.572 4.740 0.000 0.000 0.186 248 N C 1.649 177.218 175.510 0.097 0.000 1.019 248 N CA 1.498 54.579 53.050 0.051 0.000 0.856 248 N CB -0.592 37.887 38.487 -0.013 0.000 0.993 248 N HN 0.504 nan 8.380 nan 0.000 0.426 249 F N 2.028 121.960 119.950 -0.029 0.000 2.043 249 F HA -0.112 4.415 4.527 0.000 0.000 0.297 249 F C 2.076 177.900 175.800 0.041 0.000 1.121 249 F CA 1.222 59.212 58.000 -0.017 0.000 1.199 249 F CB -0.776 38.212 39.000 -0.021 0.000 0.968 249 F HN -0.066 nan 8.300 nan 0.000 0.478 250 I N -0.725 119.734 120.570 -0.186 0.000 2.202 250 I HA -0.268 3.902 4.170 0.000 0.000 0.242 250 I C 2.325 178.371 176.117 -0.117 0.000 1.091 250 I CA 1.247 62.369 61.300 -0.297 0.000 1.368 250 I CB -0.694 37.237 38.000 -0.115 0.000 1.058 250 I HN 0.021 nan 8.210 nan 0.000 0.410 251 V N 1.212 121.118 119.914 -0.013 0.000 2.283 251 V HA -0.203 3.917 4.120 0.000 0.000 0.243 251 V C 1.938 178.067 176.094 0.059 0.000 1.039 251 V CA 1.875 64.201 62.300 0.044 0.000 1.016 251 V CB -0.698 31.162 31.823 0.062 0.000 0.650 251 V HN 0.428 nan 8.190 nan 0.000 0.449 252 N N -0.225 118.496 118.700 0.035 0.000 2.446 252 N HA -0.041 4.699 4.740 0.000 0.000 0.179 252 N C 1.495 177.015 175.510 0.018 0.000 1.054 252 N CA 1.152 54.221 53.050 0.033 0.000 0.905 252 N CB -0.069 38.406 38.487 -0.020 0.000 0.973 252 N HN 0.666 nan 8.380 nan 0.000 0.448 253 N N -0.743 117.961 118.700 0.007 0.000 3.166 253 N HA 0.210 4.950 4.740 0.000 0.000 0.242 253 N C 1.270 176.760 175.510 -0.033 0.000 1.017 253 N CA -0.320 52.758 53.050 0.047 0.000 1.113 253 N CB -0.203 38.409 38.487 0.207 0.000 1.629 253 N HN -0.171 nan 8.380 nan 0.000 0.601 254 L N 1.425 122.532 121.223 -0.195 0.000 2.013 254 L HA -0.152 4.188 4.340 0.000 0.000 0.212 254 L C 1.934 178.764 176.870 -0.067 0.000 1.073 254 L CA 1.529 56.246 54.840 -0.205 0.000 0.753 254 L CB -0.508 41.244 42.059 -0.512 0.000 0.890 254 L HN 0.396 nan 8.230 nan 0.000 0.432 255 I N -0.002 120.529 120.570 -0.066 0.000 2.090 255 I HA -0.224 3.946 4.170 0.000 0.000 0.236 255 I C -0.340 175.761 176.117 -0.027 0.000 1.064 255 I CA 1.362 62.667 61.300 0.008 0.000 1.324 255 I CB -1.726 36.326 38.000 0.086 0.000 1.044 255 I HN 0.241 nan 8.210 nan 0.000 0.399 256 P HA -0.102 nan 4.420 nan 0.000 0.217 256 P C 1.947 179.160 177.300 -0.144 0.000 1.150 256 P CA 1.212 64.003 63.100 -0.514 0.000 0.832 256 P CB -0.044 31.059 31.700 -0.995 0.000 0.787 257 V N -0.340 119.524 119.914 -0.084 0.000 2.358 257 V HA -0.204 3.916 4.120 0.000 0.000 0.246 257 V C 2.405 178.501 176.094 0.003 0.000 1.047 257 V CA 2.483 64.765 62.300 -0.031 0.000 1.035 257 V CB -1.830 30.014 31.823 0.034 0.000 0.658 257 V HN 0.169 nan 8.190 nan 0.000 0.452 258 T N 0.503 115.092 114.554 0.059 0.000 2.746 258 T HA -0.152 4.198 4.350 0.000 0.000 0.267 258 T C 1.904 176.690 174.700 0.143 0.000 1.039 258 T CA 1.546 63.725 62.100 0.132 0.000 1.142 258 T CB -0.308 68.633 68.868 0.122 0.000 0.866 258 T HN 0.273 nan 8.240 nan 0.000 0.444 259 L N 0.572 121.885 121.223 0.151 0.000 2.012 259 L HA -0.071 4.269 4.340 0.000 0.000 0.210 259 L C 3.018 180.020 176.870 0.222 0.000 1.073 259 L CA 1.510 56.502 54.840 0.255 0.000 0.748 259 L CB -1.054 41.218 42.059 0.356 0.000 0.891 259 L HN 0.371 nan 8.230 nan 0.000 0.431 260 G N -0.283 108.520 108.800 0.004 0.000 2.421 260 G HA2 -0.282 3.679 3.960 0.000 0.000 0.216 260 G HA3 -0.282 3.679 3.960 0.000 0.000 0.216 260 G C 1.365 176.076 174.900 -0.315 0.000 1.171 260 G CA 0.788 45.563 45.100 -0.542 0.000 0.775 260 G HN 0.311 nan 8.290 nan 0.000 0.543 261 N N 0.841 119.438 118.700 -0.173 0.000 2.069 261 N HA -0.095 4.645 4.740 0.000 0.000 0.191 261 N C 2.246 177.673 175.510 -0.139 0.000 1.031 261 N CA 1.087 54.035 53.050 -0.171 0.000 0.852 261 N CB -0.381 38.031 38.487 -0.125 0.000 1.018 261 N HN 0.391 nan 8.380 nan 0.000 0.423 262 I N 0.338 120.897 120.570 -0.019 0.000 2.127 262 I HA -0.236 3.934 4.170 0.000 0.000 0.241 262 I C 2.097 178.250 176.117 0.060 0.000 1.075 262 I CA 0.922 62.248 61.300 0.043 0.000 1.334 262 I CB -0.445 37.697 38.000 0.236 0.000 1.040 262 I HN -0.074 nan 8.210 nan 0.000 0.405 263 V N 1.207 121.166 119.914 0.076 0.000 2.392 263 V HA -0.231 3.889 4.120 0.000 0.000 0.249 263 V C 2.557 178.657 176.094 0.009 0.000 1.059 263 V CA 2.166 64.520 62.300 0.090 0.000 1.051 263 V CB -1.389 30.540 31.823 0.176 0.000 0.658 263 V HN 0.613 nan 8.190 nan 0.000 0.455 264 G N -0.105 108.640 108.800 -0.091 0.000 2.408 264 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 264 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 264 G C 1.575 176.457 174.900 -0.030 0.000 1.150 264 G CA 0.867 45.907 45.100 -0.101 0.000 0.776 264 G HN 0.587 nan 8.290 nan 0.000 0.542 265 G N 0.481 109.248 108.800 -0.055 0.000 2.430 265 G HA2 0.166 4.126 3.960 0.000 0.000 0.216 265 G HA3 0.166 4.126 3.960 0.000 0.000 0.216 265 G C 1.686 176.646 174.900 0.099 0.000 1.146 265 G CA 1.211 46.294 45.100 -0.028 0.000 0.793 265 G HN 0.534 nan 8.290 nan 0.000 0.537 266 G N 0.564 109.429 108.800 0.108 0.000 2.394 266 G HA2 -0.106 3.854 3.960 0.000 0.000 0.215 266 G HA3 -0.106 3.854 3.960 0.000 0.000 0.215 266 G C 1.744 176.738 174.900 0.156 0.000 1.165 266 G CA 1.055 46.245 45.100 0.149 0.000 0.784 266 G HN 0.265 nan 8.290 nan 0.000 0.535 267 V N 0.332 120.326 119.914 0.133 0.000 2.332 267 V HA -0.161 3.959 4.120 0.000 0.000 0.248 267 V C 2.321 178.499 176.094 0.141 0.000 1.055 267 V CA 1.931 64.304 62.300 0.121 0.000 1.038 267 V CB -0.567 31.304 31.823 0.080 0.000 0.651 267 V HN 0.383 nan 8.190 nan 0.000 0.450 268 F N 0.343 120.309 119.950 0.026 0.000 2.102 268 F HA -0.181 4.346 4.527 0.000 0.000 0.298 268 F C 2.253 178.108 175.800 0.090 0.000 1.105 268 F CA 1.950 59.964 58.000 0.022 0.000 1.239 268 F CB -0.286 38.700 39.000 -0.023 0.000 0.991 268 F HN -0.059 nan 8.300 nan 0.000 0.474 269 V N 0.239 120.349 119.914 0.327 0.000 2.295 269 V HA -0.247 3.873 4.120 0.000 0.000 0.246 269 V C 2.727 179.001 176.094 0.300 0.000 1.049 269 V CA 1.992 64.459 62.300 0.280 0.000 1.024 269 V CB -1.604 30.341 31.823 0.204 0.000 0.648 269 V HN 0.553 nan 8.190 nan 0.000 0.447 270 G N -0.882 108.067 108.800 0.248 0.000 2.418 270 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 270 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 270 G C 1.565 176.703 174.900 0.397 0.000 1.158 270 G CA 1.331 46.618 45.100 0.310 0.000 0.771 270 G HN 0.408 nan 8.290 nan 0.000 0.545 271 M N -0.530 119.195 119.600 0.208 0.000 2.067 271 M HA 0.028 4.508 4.480 0.000 0.000 0.260 271 M C 2.143 178.490 176.300 0.079 0.000 1.069 271 M CA 1.538 56.891 55.300 0.089 0.000 1.117 271 M CB -0.652 31.867 32.600 -0.136 0.000 1.334 271 M HN 0.454 nan 8.290 nan 0.000 0.407 272 W N -0.543 120.630 121.300 -0.212 0.000 2.318 272 W HA -0.334 4.326 4.660 0.000 0.000 0.313 272 W C 2.244 178.778 176.519 0.025 0.000 1.221 272 W CA 2.389 59.609 57.345 -0.208 0.000 1.266 272 W CB -0.808 28.523 29.460 -0.215 0.000 1.150 272 W HN 0.443 nan 8.180 nan 0.000 0.496 273 Y N -0.657 119.874 120.300 0.384 0.000 2.114 273 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 273 Y C 2.099 177.995 175.900 -0.007 0.000 1.143 273 Y CA 2.413 60.643 58.100 0.217 0.000 1.135 273 Y CB -1.321 37.262 38.460 0.204 0.000 0.980 273 Y HN 0.021 nan 8.280 nan 0.000 0.499 274 W N 0.479 121.774 121.300 -0.008 0.000 2.318 274 W HA -0.279 4.381 4.660 0.000 0.000 0.313 274 W C 2.401 178.840 176.519 -0.133 0.000 1.221 274 W CA 2.014 59.309 57.345 -0.082 0.000 1.266 274 W CB -0.644 28.816 29.460 -0.001 0.000 1.150 274 W HN 0.106 nan 8.180 nan 0.000 0.496 275 L N -0.061 121.177 121.223 0.025 0.000 1.989 275 L HA -0.249 4.091 4.340 0.000 0.000 0.211 275 L C 2.330 179.055 176.870 -0.243 0.000 1.071 275 L CA 1.729 56.494 54.840 -0.125 0.000 0.749 275 L CB -1.273 40.645 42.059 -0.236 0.000 0.890 275 L HN 0.090 nan 8.230 nan 0.000 0.431 276 I N -3.119 117.173 120.570 -0.463 0.000 2.614 276 I HA -0.272 3.898 4.170 0.000 0.000 0.258 276 I C 2.457 178.381 176.117 -0.322 0.000 1.189 276 I CA 1.306 62.326 61.300 -0.467 0.000 1.462 276 I CB -0.969 36.583 38.000 -0.746 0.000 1.092 276 I HN 0.137 nan 8.210 nan 0.000 0.442 277 Y N 1.880 121.900 120.300 -0.466 0.000 2.200 277 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 277 Y C 1.801 177.573 175.900 -0.214 0.000 1.137 277 Y CA 1.494 59.342 58.100 -0.420 0.000 1.163 277 Y CB -0.289 37.793 38.460 -0.630 0.000 0.988 277 Y HN 0.170 nan 8.280 nan 0.000 0.518 278 L N 1.095 122.162 121.223 -0.259 0.000 2.675 278 L HA -0.006 4.334 4.340 0.000 0.000 0.239 278 L C 0.899 177.630 176.870 -0.231 0.000 1.151 278 L CA 0.137 54.818 54.840 -0.264 0.000 0.905 278 L CB -0.981 41.067 42.059 -0.018 0.000 1.057 278 L HN 0.135 nan 8.230 nan 0.000 0.435 279 K N 0.000 120.251 120.400 -0.248 0.000 2.780 279 K HA 0.000 4.320 4.320 0.000 0.000 0.191 279 K CA 0.000 56.179 56.287 -0.181 0.000 0.838 279 K CB 0.000 32.389 32.500 -0.186 0.000 1.064 279 K HN 0.000 nan 8.250 nan 0.000 0.543