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 3gh3_1_B DATA FIRST_RESID 38 DATA SEQUENCE GLNRWHGAGS TADFQKIIQE RcDTYTQTIR PGSRSRNcQA IRQAFMSAFI DATA SEQUENCE SKDPcKATKE DYNSLINLAP PTVPcGQQVF WSKTKELAHE YAKRRRLMTL DATA SEQUENCE EDTLLGYLAD GLRWcGEPGS SDLNIWScPD WRKDcRTNYL SVFWEVLSER DATA SEQUENCE FAESAcNTVR VVLNGSLENA FDSMSIFGRV EAPNLRPQVE LEAWLVHDTG DATA SEQUENCE KPPSDScSGS SIRKLKSILD GRNVKFRcMD NLSRDQFLQR S 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 38 G C 0.000 174.829 174.900 -0.118 0.000 0.946 38 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 39 L N 0.522 121.716 121.223 -0.050 0.000 2.362 39 L HA 0.078 4.418 4.340 0.000 0.000 0.219 39 L C 2.031 178.956 176.870 0.092 0.000 1.134 39 L CA 1.019 55.907 54.840 0.080 0.000 0.807 39 L CB -0.264 41.919 42.059 0.207 0.000 0.927 39 L HN 0.358 nan 8.230 nan 0.000 0.447 40 N N -0.048 118.636 118.700 -0.027 0.000 2.383 40 N HA -0.047 4.694 4.740 0.000 0.000 0.192 40 N C 1.686 177.121 175.510 -0.125 0.000 1.141 40 N CA -0.165 52.877 53.050 -0.013 0.000 0.851 40 N CB 0.170 38.622 38.487 -0.058 0.000 0.976 40 N HN 0.319 nan 8.380 nan 0.000 0.465 41 R N -0.291 120.033 120.500 -0.292 0.000 2.237 41 R HA -0.058 4.282 4.340 0.000 0.000 0.219 41 R C -0.228 175.801 176.300 -0.452 0.000 1.080 41 R CA 0.424 56.253 56.100 -0.451 0.000 0.995 41 R CB -0.226 29.696 30.300 -0.631 0.000 0.875 41 R HN 0.187 nan 8.270 nan 0.000 0.462 42 W N 0.292 121.569 121.300 -0.039 0.000 2.183 42 W HA 0.225 4.885 4.660 0.000 0.000 0.348 42 W C 0.884 177.342 176.519 -0.102 0.000 1.257 42 W CA -0.919 56.422 57.345 -0.006 0.000 1.324 42 W CB 0.490 29.985 29.460 0.058 0.000 1.144 42 W HN 0.004 nan 8.180 nan 0.000 0.622 43 H N 0.382 119.648 119.070 0.325 0.000 2.553 43 H HA 0.212 4.768 4.556 0.000 0.000 0.265 43 H C 1.064 176.482 175.328 0.151 0.000 0.964 43 H CA 0.284 56.443 56.048 0.184 0.000 1.156 43 H CB 0.008 29.856 29.762 0.142 0.000 1.411 43 H HN 0.378 nan 8.280 nan 0.000 0.558 44 G N -0.204 108.746 108.800 0.250 0.000 2.488 44 G HA2 0.561 4.521 3.960 0.000 0.000 0.318 44 G HA3 0.561 4.521 3.960 0.000 0.000 0.318 44 G C -0.304 174.670 174.900 0.123 0.000 1.188 44 G CA -0.268 44.920 45.100 0.147 0.000 0.944 44 G HN 0.384 nan 8.290 nan 0.000 0.495 45 A N -0.594 122.274 122.820 0.079 0.000 2.425 45 A HA 0.615 4.935 4.320 0.000 0.000 0.242 45 A C 1.122 178.737 177.584 0.052 0.000 1.077 45 A CA 0.461 52.538 52.037 0.067 0.000 0.781 45 A CB -0.061 18.964 19.000 0.043 0.000 1.020 45 A HN 1.349 nan 8.150 nan 0.000 0.494 46 G N 0.222 109.055 108.800 0.053 0.000 2.651 46 G HA2 0.434 4.394 3.960 0.000 0.000 0.260 46 G HA3 0.434 4.394 3.960 0.000 0.000 0.260 46 G C 0.280 175.162 174.900 -0.029 0.000 1.216 46 G CA -0.064 45.051 45.100 0.025 0.000 0.913 46 G HN 0.864 nan 8.290 nan 0.000 0.535 47 S N -0.580 115.088 115.700 -0.054 0.000 2.563 47 S HA 0.147 4.617 4.470 0.000 0.000 0.284 47 S C 0.830 175.413 174.600 -0.028 0.000 1.331 47 S CA -0.079 58.086 58.200 -0.059 0.000 1.047 47 S CB 0.473 63.632 63.200 -0.069 0.000 0.859 47 S HN 0.643 nan 8.310 nan 0.000 0.514 48 T N 3.479 118.061 114.554 0.047 0.000 2.866 48 T HA 0.215 4.565 4.350 0.000 0.000 0.293 48 T C 0.618 175.361 174.700 0.072 0.000 1.005 48 T CA -0.088 62.066 62.100 0.091 0.000 1.162 48 T CB 0.061 69.052 68.868 0.206 0.000 0.968 48 T HN 0.745 nan 8.240 nan 0.000 0.530 49 A N 3.742 126.568 122.820 0.009 0.000 2.511 49 A HA 0.328 4.648 4.320 0.000 0.000 0.242 49 A C 0.908 178.508 177.584 0.026 0.000 1.069 49 A CA -0.508 51.521 52.037 -0.014 0.000 0.763 49 A CB -0.100 18.871 19.000 -0.048 0.000 1.001 49 A HN 0.944 nan 8.150 nan 0.000 0.498 50 D N 0.404 120.821 120.400 0.028 0.000 2.800 50 D HA -0.222 4.418 4.640 0.000 0.000 0.232 50 D C 0.303 176.624 176.300 0.036 0.000 1.137 50 D CA 1.241 55.254 54.000 0.023 0.000 0.718 50 D CB -1.582 39.212 40.800 -0.009 0.000 1.084 50 D HN 0.672 nan 8.370 nan 0.000 0.432 51 F N 1.035 120.945 119.950 -0.067 0.000 2.087 51 F HA -0.315 4.212 4.527 0.000 0.000 0.299 51 F C 2.397 178.110 175.800 -0.145 0.000 1.100 51 F CA 2.422 60.360 58.000 -0.103 0.000 1.226 51 F CB -0.091 38.865 39.000 -0.072 0.000 0.983 51 F HN 0.020 nan 8.300 nan 0.000 0.479 52 Q N 0.306 120.078 119.800 -0.048 0.000 2.096 52 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 52 Q C 2.266 178.147 176.000 -0.199 0.000 0.982 52 Q CA 2.191 57.903 55.803 -0.152 0.000 0.850 52 Q CB -0.431 28.288 28.738 -0.033 0.000 0.901 52 Q HN 0.487 nan 8.270 nan 0.000 0.422 53 K N 0.537 120.856 120.400 -0.135 0.000 2.057 53 K HA -0.115 4.206 4.320 0.000 0.000 0.206 53 K C 1.910 178.415 176.600 -0.159 0.000 1.050 53 K CA 1.103 57.321 56.287 -0.115 0.000 0.935 53 K CB -0.093 32.365 32.500 -0.070 0.000 0.715 53 K HN 0.167 nan 8.250 nan 0.000 0.439 54 I N 1.804 122.249 120.570 -0.209 0.000 2.179 54 I HA -0.282 3.888 4.170 0.000 0.000 0.242 54 I C 2.372 178.310 176.117 -0.298 0.000 1.088 54 I CA 1.317 62.482 61.300 -0.225 0.000 1.357 54 I CB -0.373 37.493 38.000 -0.223 0.000 1.051 54 I HN 0.311 nan 8.210 nan 0.000 0.409 55 I N -1.124 119.145 120.570 -0.502 0.000 2.394 55 I HA -0.249 3.921 4.170 0.000 0.000 0.251 55 I C 2.515 178.480 176.117 -0.253 0.000 1.136 55 I CA 1.307 62.313 61.300 -0.490 0.000 1.425 55 I CB -0.492 36.998 38.000 -0.849 0.000 1.079 55 I HN 0.168 nan 8.210 nan 0.000 0.425 56 Q N 1.745 121.418 119.800 -0.211 0.000 2.050 56 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 56 Q C 2.106 178.069 176.000 -0.062 0.000 0.980 56 Q CA 2.198 57.935 55.803 -0.111 0.000 0.840 56 Q CB -0.173 28.508 28.738 -0.094 0.000 0.898 56 Q HN 0.651 nan 8.270 nan 0.000 0.424 57 E N -0.499 119.662 120.200 -0.065 0.000 2.051 57 E HA -0.170 4.180 4.350 0.000 0.000 0.192 57 E C 2.175 178.793 176.600 0.029 0.000 0.991 57 E CA 0.927 57.314 56.400 -0.021 0.000 0.799 57 E CB -0.091 29.591 29.700 -0.029 0.000 0.748 57 E HN 0.263 nan 8.360 nan 0.000 0.449 58 R N 0.148 120.665 120.500 0.028 0.000 2.105 58 R HA -0.148 4.192 4.340 0.000 0.000 0.239 58 R C 2.555 178.987 176.300 0.220 0.000 1.135 58 R CA 1.211 57.415 56.100 0.173 0.000 0.967 58 R CB -0.591 29.760 30.300 0.085 0.000 0.861 58 R HN 0.277 nan 8.270 nan 0.000 0.442 59 c N 1.012 119.668 118.600 0.095 0.000 2.453 59 c HA -0.104 4.466 4.570 0.000 0.000 0.277 59 c C 2.003 176.153 174.090 0.099 0.000 1.262 59 c CA 0.944 57.327 56.329 0.089 0.000 1.718 59 c CB -0.728 41.800 42.510 0.030 0.000 2.031 59 c HN 0.455 nan 8.230 nan 0.000 0.480 60 D N 0.027 120.464 120.400 0.061 0.000 2.123 60 D HA -0.101 4.539 4.640 0.000 0.000 0.196 60 D C 2.322 178.650 176.300 0.047 0.000 0.992 60 D CA 1.905 55.931 54.000 0.044 0.000 0.833 60 D CB -0.694 40.120 40.800 0.022 0.000 0.954 60 D HN 0.493 nan 8.370 nan 0.000 0.455 61 T N -0.153 114.444 114.554 0.072 0.000 2.746 61 T HA -0.185 4.165 4.350 0.000 0.000 0.267 61 T C 1.806 176.503 174.700 -0.005 0.000 1.039 61 T CA 0.941 63.076 62.100 0.058 0.000 1.142 61 T CB -0.441 68.505 68.868 0.129 0.000 0.866 61 T HN 0.237 nan 8.240 nan 0.000 0.444 62 Y N 2.213 122.427 120.300 -0.143 0.000 2.163 62 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 62 Y C 2.782 178.574 175.900 -0.181 0.000 1.136 62 Y CA 1.858 59.757 58.100 -0.336 0.000 1.147 62 Y CB -0.499 37.708 38.460 -0.422 0.000 0.987 62 Y HN 0.298 nan 8.280 nan 0.000 0.509 63 T N -2.289 112.310 114.554 0.075 0.000 3.023 63 T HA -0.073 4.277 4.350 0.000 0.000 0.266 63 T C 1.409 176.076 174.700 -0.055 0.000 1.093 63 T CA 1.455 63.576 62.100 0.034 0.000 1.129 63 T CB -0.107 68.817 68.868 0.093 0.000 0.899 63 T HN 0.510 nan 8.240 nan 0.000 0.491 64 Q N 0.373 120.137 119.800 -0.059 0.000 2.431 64 Q HA 0.141 4.482 4.340 0.000 0.000 0.244 64 Q C 2.335 178.287 176.000 -0.081 0.000 0.880 64 Q CA 1.146 56.916 55.803 -0.056 0.000 0.954 64 Q CB 0.710 29.432 28.738 -0.027 0.000 1.105 64 Q HN 0.726 nan 8.270 nan 0.000 0.558 65 T N -2.469 112.022 114.554 -0.104 0.000 2.989 65 T HA 0.167 4.517 4.350 0.000 0.000 0.250 65 T C 1.663 176.275 174.700 -0.148 0.000 0.981 65 T CA -0.137 61.905 62.100 -0.098 0.000 0.980 65 T CB 0.252 69.087 68.868 -0.054 0.000 1.133 65 T HN -0.079 nan 8.240 nan 0.000 0.489 66 I N 1.397 121.820 120.570 -0.244 0.000 2.270 66 I HA 0.311 4.481 4.170 0.000 0.000 0.239 66 I C 1.392 177.277 176.117 -0.387 0.000 1.080 66 I CA 0.874 61.979 61.300 -0.325 0.000 1.383 66 I CB -0.682 37.013 38.000 -0.508 0.000 1.097 66 I HN 0.198 nan 8.210 nan 0.000 0.420 67 R N 1.006 121.164 120.500 -0.570 0.000 2.835 67 R HA 0.277 4.617 4.340 0.000 0.000 0.290 67 R C -2.389 173.727 176.300 -0.307 0.000 1.410 67 R CA -1.343 54.475 56.100 -0.471 0.000 1.590 67 R CB 0.752 30.651 30.300 -0.669 0.000 1.288 67 R HN 0.183 nan 8.270 nan 0.000 0.637 68 P HA 0.135 nan 4.420 nan 0.000 0.274 68 P C 0.667 177.915 177.300 -0.086 0.000 1.256 68 P CA 0.370 63.396 63.100 -0.122 0.000 0.795 68 P CB 1.039 32.682 31.700 -0.096 0.000 1.038 69 G N -0.610 108.157 108.800 -0.055 0.000 2.195 69 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 69 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 69 G C 0.303 175.189 174.900 -0.024 0.000 0.984 69 G CA 0.179 45.257 45.100 -0.037 0.000 0.633 69 G HN 0.643 nan 8.290 nan 0.000 0.525 70 S N -0.036 115.650 115.700 -0.022 0.000 2.645 70 S HA 0.555 5.025 4.470 0.000 0.000 0.266 70 S C 0.734 175.340 174.600 0.010 0.000 1.258 70 S CA -0.239 57.961 58.200 -0.000 0.000 0.990 70 S CB 1.259 64.468 63.200 0.014 0.000 0.967 70 S HN 0.742 nan 8.310 nan 0.000 0.556 71 R N 1.374 121.885 120.500 0.019 0.000 2.619 71 R HA 0.004 4.344 4.340 0.000 0.000 0.268 71 R C 0.253 176.569 176.300 0.026 0.000 0.990 71 R CA 0.100 56.212 56.100 0.021 0.000 1.092 71 R CB 0.131 30.445 30.300 0.024 0.000 0.935 71 R HN 0.731 nan 8.270 nan 0.000 0.415 72 S N 4.297 120.009 115.700 0.021 0.000 2.576 72 S HA 0.287 4.757 4.470 0.000 0.000 0.276 72 S C -0.389 174.230 174.600 0.031 0.000 1.339 72 S CA -0.618 57.596 58.200 0.024 0.000 1.039 72 S CB 1.080 64.290 63.200 0.016 0.000 0.902 72 S HN 0.627 nan 8.310 nan 0.000 0.516 73 R N 1.858 122.380 120.500 0.037 0.000 2.686 73 R HA 0.379 4.719 4.340 0.000 0.000 0.286 73 R C -0.997 175.323 176.300 0.033 0.000 0.969 73 R CA -0.754 55.370 56.100 0.039 0.000 0.898 73 R CB 1.207 31.539 30.300 0.055 0.000 1.183 73 R HN 0.789 nan 8.270 nan 0.000 0.456 74 N N 1.462 120.178 118.700 0.027 0.000 2.415 74 N HA 0.028 4.768 4.740 0.000 0.000 0.246 74 N C 0.512 176.035 175.510 0.022 0.000 1.078 74 N CA -0.190 52.873 53.050 0.021 0.000 0.942 74 N CB 0.490 38.987 38.487 0.017 0.000 1.140 74 N HN 0.479 nan 8.380 nan 0.000 0.501 75 c N 2.282 120.895 118.600 0.021 0.000 2.435 75 c HA -0.056 4.514 4.570 0.000 0.000 0.279 75 c C 2.479 176.574 174.090 0.007 0.000 1.321 75 c CA 0.433 56.773 56.329 0.017 0.000 1.752 75 c CB -0.797 41.723 42.510 0.017 0.000 1.959 75 c HN 0.778 nan 8.230 nan 0.000 0.500 76 Q N 1.008 120.810 119.800 0.003 0.000 2.050 76 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 76 Q C 2.305 178.307 176.000 0.004 0.000 0.980 76 Q CA 1.949 57.751 55.803 -0.002 0.000 0.840 76 Q CB -0.232 28.504 28.738 -0.003 0.000 0.898 76 Q HN 0.648 nan 8.270 nan 0.000 0.424 77 A N 0.508 123.334 122.820 0.011 0.000 1.930 77 A HA -0.130 4.190 4.320 0.000 0.000 0.217 77 A C 1.967 179.569 177.584 0.030 0.000 1.175 77 A CA 1.088 53.135 52.037 0.016 0.000 0.627 77 A CB -0.542 18.468 19.000 0.016 0.000 0.815 77 A HN 0.480 nan 8.150 nan 0.000 0.443 78 I N -0.962 119.629 120.570 0.036 0.000 2.252 78 I HA -0.239 3.932 4.170 0.000 0.000 0.245 78 I C 2.704 178.877 176.117 0.094 0.000 1.102 78 I CA 1.602 62.938 61.300 0.061 0.000 1.385 78 I CB -0.263 37.771 38.000 0.056 0.000 1.064 78 I HN 0.395 nan 8.210 nan 0.000 0.414 79 R N 0.956 121.485 120.500 0.049 0.000 2.073 79 R HA -0.222 4.118 4.340 0.000 0.000 0.234 79 R C 2.261 178.592 176.300 0.051 0.000 1.134 79 R CA 1.729 57.844 56.100 0.025 0.000 0.952 79 R CB -0.198 30.073 30.300 -0.048 0.000 0.850 79 R HN 0.400 nan 8.270 nan 0.000 0.433 80 Q N -0.199 119.616 119.800 0.027 0.000 2.096 80 Q HA -0.146 4.195 4.340 0.000 0.000 0.204 80 Q C 2.175 178.194 176.000 0.031 0.000 0.982 80 Q CA 1.839 57.650 55.803 0.013 0.000 0.850 80 Q CB -0.167 28.571 28.738 0.000 0.000 0.901 80 Q HN 0.485 nan 8.270 nan 0.000 0.422 81 A N 0.276 123.129 122.820 0.056 0.000 1.933 81 A HA -0.187 4.133 4.320 0.000 0.000 0.218 81 A C 1.846 179.501 177.584 0.119 0.000 1.175 81 A CA 1.015 53.089 52.037 0.061 0.000 0.628 81 A CB -0.786 18.247 19.000 0.054 0.000 0.814 81 A HN 0.450 nan 8.150 nan 0.000 0.444 82 F N -0.185 119.782 119.950 0.028 0.000 2.113 82 F HA -0.211 4.316 4.527 0.000 0.000 0.297 82 F C 2.471 178.317 175.800 0.076 0.000 1.103 82 F CA 1.459 59.510 58.000 0.084 0.000 1.248 82 F CB -0.032 38.966 39.000 -0.003 0.000 0.999 82 F HN 0.106 nan 8.300 nan 0.000 0.475 83 M N -0.396 119.338 119.600 0.224 0.000 2.086 83 M HA -0.202 4.278 4.480 0.000 0.000 0.261 83 M C 2.285 178.375 176.300 -0.350 0.000 1.067 83 M CA 1.424 56.622 55.300 -0.171 0.000 1.116 83 M CB -1.632 30.886 32.600 -0.136 0.000 1.348 83 M HN 0.019 nan 8.290 nan 0.000 0.407 84 S N 0.878 116.487 115.700 -0.152 0.000 2.419 84 S HA -0.009 4.461 4.470 0.000 0.000 0.233 84 S C 2.087 176.580 174.600 -0.178 0.000 1.016 84 S CA 1.008 59.111 58.200 -0.162 0.000 0.974 84 S CB -0.374 62.778 63.200 -0.080 0.000 0.786 84 S HN 0.563 nan 8.310 nan 0.000 0.492 85 A N 1.149 123.898 122.820 -0.119 0.000 1.940 85 A HA -0.072 4.248 4.320 0.000 0.000 0.219 85 A C 1.803 179.214 177.584 -0.289 0.000 1.176 85 A CA 1.783 53.719 52.037 -0.168 0.000 0.631 85 A CB -0.546 18.337 19.000 -0.195 0.000 0.814 85 A HN 0.739 nan 8.150 nan 0.000 0.446 86 F N -3.168 116.528 119.950 -0.424 0.000 2.819 86 F HA 0.487 5.014 4.527 0.000 0.000 0.325 86 F C 0.170 175.703 175.800 -0.444 0.000 1.041 86 F CA -1.190 56.313 58.000 -0.829 0.000 1.184 86 F CB 0.187 38.707 39.000 -0.801 0.000 1.019 86 F HN -0.163 nan 8.300 nan 0.000 0.590 87 I N 2.259 122.304 120.570 -0.876 0.000 2.710 87 I HA -0.011 4.159 4.170 0.000 0.000 0.286 87 I C 1.627 177.601 176.117 -0.239 0.000 1.181 87 I CA 0.857 61.814 61.300 -0.572 0.000 1.430 87 I CB 0.634 38.296 38.000 -0.563 0.000 1.367 87 I HN 0.596 nan 8.210 nan 0.000 0.577 88 S N 2.830 118.468 115.700 -0.104 0.000 3.084 88 S HA -0.174 4.296 4.470 0.000 0.000 0.277 88 S C 0.438 175.043 174.600 0.009 0.000 1.295 88 S CA 1.235 59.417 58.200 -0.029 0.000 1.170 88 S CB -0.683 62.488 63.200 -0.047 0.000 1.412 88 S HN 0.732 nan 8.310 nan 0.000 0.669 89 K N 1.120 121.528 120.400 0.013 0.000 2.139 89 K HA 0.339 4.659 4.320 0.000 0.000 0.243 89 K C -0.325 176.383 176.600 0.179 0.000 0.983 89 K CA -0.805 55.532 56.287 0.084 0.000 0.890 89 K CB 0.378 32.922 32.500 0.072 0.000 1.090 89 K HN 0.160 nan 8.250 nan 0.000 0.445 90 D N 2.327 122.848 120.400 0.201 0.000 2.451 90 D HA 0.002 4.642 4.640 0.000 0.000 0.254 90 D C -1.775 174.690 176.300 0.275 0.000 1.204 90 D CA -1.501 52.629 54.000 0.216 0.000 0.896 90 D CB 0.913 41.811 40.800 0.165 0.000 1.136 90 D HN 0.118 nan 8.370 nan 0.000 0.499 91 P HA 0.038 nan 4.420 nan 0.000 0.237 91 P C 0.582 177.845 177.300 -0.062 0.000 1.178 91 P CA 0.318 63.509 63.100 0.152 0.000 0.766 91 P CB 0.319 31.988 31.700 -0.052 0.000 0.876 92 c N -0.781 117.797 118.600 -0.036 0.000 2.994 92 c HA 0.282 4.852 4.570 0.000 0.000 0.284 92 c C 1.154 175.205 174.090 -0.065 0.000 1.404 92 c CA -0.085 56.184 56.329 -0.099 0.000 1.775 92 c CB -0.954 41.539 42.510 -0.027 0.000 2.458 92 c HN 0.171 nan 8.230 nan 0.000 0.593 93 K N 0.977 121.347 120.400 -0.051 0.000 2.792 93 K HA 0.328 4.648 4.320 0.000 0.000 0.207 93 K C 0.324 176.830 176.600 -0.157 0.000 1.103 93 K CA -0.092 56.159 56.287 -0.060 0.000 1.048 93 K CB 0.854 33.367 32.500 0.021 0.000 0.777 93 K HN 0.316 nan 8.250 nan 0.000 0.468 94 A N 1.689 124.231 122.820 -0.464 0.000 2.511 94 A HA 0.189 4.509 4.320 0.000 0.000 0.242 94 A C 0.589 178.009 177.584 -0.272 0.000 1.069 94 A CA 0.384 51.951 52.037 -0.784 0.000 0.763 94 A CB 0.005 18.231 19.000 -1.290 0.000 1.001 94 A HN 0.337 nan 8.150 nan 0.000 0.498 95 T N -0.492 113.985 114.554 -0.127 0.000 2.916 95 T HA 0.506 4.857 4.350 0.000 0.000 0.292 95 T C 0.611 175.354 174.700 0.071 0.000 1.064 95 T CA -0.781 61.311 62.100 -0.013 0.000 1.011 95 T CB 1.440 70.312 68.868 0.008 0.000 1.152 95 T HN 0.561 nan 8.240 nan 0.000 0.510 96 K N 0.348 120.802 120.400 0.090 0.000 2.152 96 K HA -0.109 4.211 4.320 0.000 0.000 0.206 96 K C 1.804 178.491 176.600 0.145 0.000 1.048 96 K CA 1.558 57.930 56.287 0.143 0.000 0.933 96 K CB -0.147 32.404 32.500 0.085 0.000 0.721 96 K HN 0.591 nan 8.250 nan 0.000 0.447 97 E N 1.102 121.354 120.200 0.087 0.000 2.204 97 E HA -0.157 4.193 4.350 0.000 0.000 0.195 97 E C 1.305 177.943 176.600 0.064 0.000 0.990 97 E CA 1.049 57.491 56.400 0.069 0.000 0.821 97 E CB -0.159 29.569 29.700 0.045 0.000 0.750 97 E HN 0.223 nan 8.360 nan 0.000 0.477 98 D N -0.771 119.659 120.400 0.051 0.000 2.263 98 D HA -0.141 4.499 4.640 0.000 0.000 0.208 98 D C 0.680 176.912 176.300 -0.113 0.000 0.971 98 D CA 0.926 54.912 54.000 -0.023 0.000 0.867 98 D CB 0.009 40.813 40.800 0.008 0.000 0.929 98 D HN 0.336 nan 8.370 nan 0.000 0.492 99 Y N 0.267 120.635 120.300 0.112 0.000 2.458 99 Y HA 0.199 4.749 4.550 0.000 0.000 0.256 99 Y C 1.851 177.760 175.900 0.015 0.000 1.159 99 Y CA -0.468 57.672 58.100 0.066 0.000 1.261 99 Y CB -0.156 38.342 38.460 0.063 0.000 1.119 99 Y HN -0.051 nan 8.280 nan 0.000 0.524 100 N N -0.537 118.244 118.700 0.136 0.000 2.094 100 N HA -0.231 4.509 4.740 0.000 0.000 0.191 100 N C 2.116 177.663 175.510 0.062 0.000 1.023 100 N CA 1.730 54.829 53.050 0.082 0.000 0.857 100 N CB -0.089 38.432 38.487 0.057 0.000 1.013 100 N HN 0.257 nan 8.380 nan 0.000 0.426 101 S N 1.065 116.797 115.700 0.055 0.000 2.368 101 S HA -0.106 4.364 4.470 0.000 0.000 0.225 101 S C 1.982 176.608 174.600 0.043 0.000 1.030 101 S CA 0.709 58.933 58.200 0.040 0.000 0.999 101 S CB -0.260 62.957 63.200 0.028 0.000 0.844 101 S HN 0.256 nan 8.310 nan 0.000 0.459 102 L N 1.534 122.794 121.223 0.062 0.000 2.017 102 L HA 0.099 4.439 4.340 0.000 0.000 0.208 102 L C 2.109 178.993 176.870 0.023 0.000 1.073 102 L CA 1.792 56.659 54.840 0.045 0.000 0.745 102 L CB -0.602 41.488 42.059 0.051 0.000 0.894 102 L HN 0.424 nan 8.230 nan 0.000 0.432 103 I N -0.143 120.443 120.570 0.026 0.000 2.394 103 I HA -0.259 3.911 4.170 0.000 0.000 0.251 103 I C 1.916 178.039 176.117 0.011 0.000 1.136 103 I CA 0.854 62.151 61.300 -0.005 0.000 1.425 103 I CB -0.537 37.451 38.000 -0.020 0.000 1.079 103 I HN 0.376 nan 8.210 nan 0.000 0.425 104 N N 0.912 119.625 118.700 0.023 0.000 2.223 104 N HA -0.118 4.622 4.740 0.000 0.000 0.185 104 N C 1.865 177.389 175.510 0.024 0.000 1.016 104 N CA 1.188 54.253 53.050 0.024 0.000 0.863 104 N CB -0.263 38.239 38.487 0.025 0.000 0.983 104 N HN 0.359 nan 8.380 nan 0.000 0.429 105 L N -0.414 120.823 121.223 0.024 0.000 2.217 105 L HA 0.057 4.398 4.340 0.000 0.000 0.211 105 L C 0.501 177.387 176.870 0.026 0.000 1.107 105 L CA 0.516 55.372 54.840 0.026 0.000 0.783 105 L CB -0.022 42.054 42.059 0.028 0.000 0.919 105 L HN 0.029 nan 8.230 nan 0.000 0.442 106 A N -0.419 122.414 122.820 0.021 0.000 3.124 106 A HA 0.478 4.798 4.320 0.000 0.000 0.295 106 A C -2.690 174.904 177.584 0.017 0.000 1.199 106 A CA -0.817 51.233 52.037 0.022 0.000 0.845 106 A CB 0.024 19.031 19.000 0.012 0.000 1.381 106 A HN -0.162 nan 8.150 nan 0.000 0.537 107 P HA 0.290 nan 4.420 nan 0.000 0.271 107 P C -2.504 174.831 177.300 0.059 0.000 1.216 107 P CA -1.170 61.950 63.100 0.033 0.000 0.776 107 P CB 0.377 32.102 31.700 0.042 0.000 0.881 108 P HA 0.098 nan 4.420 nan 0.000 0.220 108 P C -0.751 176.696 177.300 0.246 0.000 1.806 108 P CA 0.148 63.334 63.100 0.144 0.000 0.976 108 P CB -0.469 31.305 31.700 0.123 0.000 1.952 109 T N 0.334 114.988 114.554 0.166 0.000 2.829 109 T HA 0.419 4.770 4.350 0.000 0.000 0.282 109 T C 0.092 174.872 174.700 0.133 0.000 0.990 109 T CA -0.421 61.757 62.100 0.131 0.000 1.028 109 T CB 1.652 70.569 68.868 0.081 0.000 0.951 109 T HN -0.129 nan 8.240 nan 0.000 0.460 110 V N 4.793 124.765 119.914 0.096 0.000 2.680 110 V HA 0.429 4.549 4.120 0.000 0.000 0.309 110 V C -2.157 173.966 176.094 0.049 0.000 1.052 110 V CA -2.238 60.119 62.300 0.096 0.000 0.908 110 V CB 1.774 33.668 31.823 0.118 0.000 1.001 110 V HN 0.728 nan 8.190 nan 0.000 0.431 111 P HA 0.071 nan 4.420 nan 0.000 0.265 111 P C -0.314 177.003 177.300 0.029 0.000 1.187 111 P CA -0.322 62.799 63.100 0.035 0.000 0.766 111 P CB 0.069 31.788 31.700 0.032 0.000 0.820 112 c N 2.659 121.275 118.600 0.026 0.000 2.378 112 c HA 0.239 4.809 4.570 0.000 0.000 0.395 112 c C 1.965 176.076 174.090 0.036 0.000 1.476 112 c CA 1.666 58.012 56.329 0.029 0.000 1.541 112 c CB -1.578 40.949 42.510 0.027 0.000 2.524 112 c HN 1.036 nan 8.230 nan 0.000 0.595 113 G N 2.945 111.774 108.800 0.047 0.000 2.168 113 G HA2 -0.290 3.670 3.960 0.000 0.000 0.263 113 G HA3 -0.290 3.670 3.960 0.000 0.000 0.263 113 G C 0.448 175.386 174.900 0.064 0.000 0.977 113 G CA 0.782 45.919 45.100 0.062 0.000 0.659 113 G HN 0.855 nan 8.290 nan 0.000 0.533 114 Q N -0.790 119.041 119.800 0.052 0.000 2.194 114 Q HA 0.237 4.577 4.340 0.000 0.000 0.214 114 Q C 0.917 176.958 176.000 0.069 0.000 0.838 114 Q CA -0.069 55.765 55.803 0.052 0.000 0.972 114 Q CB 0.648 29.410 28.738 0.039 0.000 1.131 114 Q HN 0.673 nan 8.270 nan 0.000 0.498 115 Q N 0.988 120.821 119.800 0.056 0.000 2.267 115 Q HA 0.366 4.706 4.340 0.000 0.000 0.255 115 Q C -1.276 174.768 176.000 0.075 0.000 0.923 115 Q CA -0.261 55.540 55.803 -0.003 0.000 0.925 115 Q CB 1.173 29.789 28.738 -0.204 0.000 1.195 115 Q HN -0.042 nan 8.270 nan 0.000 0.417 116 V N 5.411 125.394 119.914 0.115 0.000 2.444 116 V HA 0.427 4.548 4.120 0.000 0.000 0.294 116 V C -0.829 175.382 176.094 0.196 0.000 1.022 116 V CA -0.593 61.852 62.300 0.242 0.000 0.850 116 V CB 1.042 33.055 31.823 0.318 0.000 0.992 116 V HN 0.679 nan 8.190 nan 0.000 0.426 117 F N 4.369 124.536 119.950 0.361 0.000 2.408 117 F HA 0.764 5.291 4.527 0.000 0.000 0.325 117 F C 0.152 176.062 175.800 0.183 0.000 1.082 117 F CA -0.241 57.932 58.000 0.287 0.000 1.032 117 F CB 1.436 40.569 39.000 0.222 0.000 1.259 117 F HN 0.618 nan 8.300 nan 0.000 0.503 118 W N -0.018 121.332 121.300 0.083 0.000 3.248 118 W HA 0.617 5.278 4.660 0.000 0.000 0.311 118 W C -2.021 174.424 176.519 -0.123 0.000 1.258 118 W CA -1.256 56.034 57.345 -0.091 0.000 1.191 118 W CB 1.310 30.709 29.460 -0.101 0.000 1.389 118 W HN 0.487 nan 8.180 nan 0.000 0.561 119 S N 2.696 118.446 115.700 0.085 0.000 2.720 119 S HA 0.344 4.814 4.470 0.000 0.000 0.278 119 S C 0.052 174.746 174.600 0.156 0.000 1.172 119 S CA -0.440 57.747 58.200 -0.022 0.000 1.019 119 S CB 0.495 63.629 63.200 -0.111 0.000 1.049 119 S HN 0.500 nan 8.310 nan 0.000 0.483 120 K N 1.569 122.117 120.400 0.246 0.000 3.281 120 K HA -0.122 4.198 4.320 0.000 0.000 0.295 120 K C 0.272 176.969 176.600 0.161 0.000 1.233 120 K CA 1.524 57.920 56.287 0.182 0.000 0.866 120 K CB -3.006 29.536 32.500 0.070 0.000 1.265 120 K HN 0.973 nan 8.250 nan 0.000 0.482 121 T N -3.594 111.101 114.554 0.234 0.000 3.516 121 T HA 0.272 4.622 4.350 0.000 0.000 0.300 121 T C 1.017 175.578 174.700 -0.232 0.000 0.995 121 T CA -0.204 61.908 62.100 0.021 0.000 0.982 121 T CB 1.101 69.975 68.868 0.010 0.000 1.199 121 T HN 0.185 nan 8.240 nan 0.000 0.481 122 K N 1.871 122.047 120.400 -0.373 0.000 2.032 122 K HA -0.258 4.062 4.320 0.000 0.000 0.218 122 K C 2.170 178.475 176.600 -0.492 0.000 1.054 122 K CA 2.097 57.837 56.287 -0.911 0.000 0.941 122 K CB -0.089 32.130 32.500 -0.468 0.000 0.720 122 K HN 0.422 nan 8.250 nan 0.000 0.449 123 E N 0.545 120.616 120.200 -0.215 0.000 2.047 123 E HA -0.194 4.156 4.350 0.000 0.000 0.191 123 E C 2.151 178.699 176.600 -0.086 0.000 0.987 123 E CA 1.207 57.548 56.400 -0.099 0.000 0.799 123 E CB -0.144 29.519 29.700 -0.061 0.000 0.752 123 E HN 0.309 nan 8.360 nan 0.000 0.449 124 L N 1.118 122.283 121.223 -0.096 0.000 2.046 124 L HA -0.100 4.240 4.340 0.000 0.000 0.208 124 L C 2.350 179.212 176.870 -0.014 0.000 1.077 124 L CA 2.372 57.194 54.840 -0.029 0.000 0.747 124 L CB -0.822 41.217 42.059 -0.034 0.000 0.896 124 L HN 0.120 nan 8.230 nan 0.000 0.432 125 A N -1.322 121.385 122.820 -0.190 0.000 1.902 125 A HA -0.239 4.081 4.320 0.000 0.000 0.217 125 A C 2.090 179.556 177.584 -0.197 0.000 1.181 125 A CA 1.872 53.791 52.037 -0.197 0.000 0.623 125 A CB -1.055 17.668 19.000 -0.461 0.000 0.818 125 A HN 0.709 nan 8.150 nan 0.000 0.443 126 H N -1.415 117.544 119.070 -0.184 0.000 2.395 126 H HA -0.033 4.523 4.556 0.000 0.000 0.299 126 H C 2.123 177.429 175.328 -0.035 0.000 1.070 126 H CA 1.383 57.363 56.048 -0.112 0.000 1.356 126 H CB 0.101 29.761 29.762 -0.171 0.000 1.401 126 H HN 0.589 nan 8.280 nan 0.000 0.524 127 E N 0.559 120.804 120.200 0.074 0.000 2.051 127 E HA -0.226 4.124 4.350 0.000 0.000 0.192 127 E C 1.989 178.615 176.600 0.043 0.000 0.991 127 E CA 1.263 57.691 56.400 0.048 0.000 0.799 127 E CB -0.400 29.322 29.700 0.037 0.000 0.748 127 E HN 0.595 nan 8.360 nan 0.000 0.449 128 Y N 0.326 120.593 120.300 -0.055 0.000 2.145 128 Y HA -0.112 4.438 4.550 0.000 0.000 0.286 128 Y C 2.087 177.928 175.900 -0.097 0.000 1.145 128 Y CA 2.031 60.056 58.100 -0.126 0.000 1.148 128 Y CB -0.762 37.642 38.460 -0.093 0.000 0.981 128 Y HN 0.109 nan 8.280 nan 0.000 0.507 129 A N 0.933 123.706 122.820 -0.078 0.000 1.908 129 A HA -0.206 4.114 4.320 0.000 0.000 0.218 129 A C 2.268 179.771 177.584 -0.136 0.000 1.181 129 A CA 2.008 53.960 52.037 -0.141 0.000 0.627 129 A CB -0.633 18.396 19.000 0.049 0.000 0.818 129 A HN 0.530 nan 8.150 nan 0.000 0.445 130 K N -0.929 119.433 120.400 -0.062 0.000 2.009 130 K HA -0.147 4.173 4.320 0.000 0.000 0.210 130 K C 2.280 178.814 176.600 -0.110 0.000 1.049 130 K CA 1.335 57.589 56.287 -0.056 0.000 0.929 130 K CB -0.222 32.267 32.500 -0.018 0.000 0.714 130 K HN 0.250 nan 8.250 nan 0.000 0.440 131 R N 0.655 121.066 120.500 -0.149 0.000 2.096 131 R HA -0.053 4.287 4.340 0.000 0.000 0.235 131 R C 1.874 178.044 176.300 -0.217 0.000 1.127 131 R CA 1.117 57.116 56.100 -0.168 0.000 0.968 131 R CB -0.325 29.869 30.300 -0.175 0.000 0.861 131 R HN 0.159 nan 8.270 nan 0.000 0.440 132 R N 0.659 120.959 120.500 -0.333 0.000 2.317 132 R HA 0.131 4.471 4.340 0.000 0.000 0.208 132 R C -0.130 176.040 176.300 -0.216 0.000 0.914 132 R CA -0.266 55.635 56.100 -0.332 0.000 1.060 132 R CB -0.050 29.907 30.300 -0.572 0.000 1.015 132 R HN -0.014 nan 8.270 nan 0.000 0.498 133 R N 0.351 120.752 120.500 -0.165 0.000 3.264 133 R HA -0.145 4.195 4.340 0.000 0.000 0.251 133 R C -0.533 175.720 176.300 -0.080 0.000 0.971 133 R CA 0.426 56.466 56.100 -0.099 0.000 0.658 133 R CB -2.398 27.856 30.300 -0.076 0.000 1.095 133 R HN 0.193 nan 8.270 nan 0.000 0.443 134 L N -0.814 120.354 121.223 -0.092 0.000 2.341 134 L HA 0.654 4.995 4.340 0.000 0.000 0.267 134 L C 0.620 177.515 176.870 0.042 0.000 1.022 134 L CA -1.302 53.520 54.840 -0.031 0.000 0.844 134 L CB 1.043 43.065 42.059 -0.063 0.000 1.436 134 L HN 0.051 nan 8.230 nan 0.000 0.483 135 M N 0.652 120.315 119.600 0.105 0.000 2.204 135 M HA 0.319 4.800 4.480 0.000 0.000 0.293 135 M C -0.341 176.113 176.300 0.256 0.000 0.994 135 M CA -0.560 54.846 55.300 0.177 0.000 0.925 135 M CB 2.046 34.760 32.600 0.191 0.000 1.577 135 M HN 0.692 nan 8.290 nan 0.000 0.439 136 T N -0.879 113.838 114.554 0.270 0.000 2.810 136 T HA 0.315 4.665 4.350 0.000 0.000 0.277 136 T C 0.853 175.635 174.700 0.138 0.000 0.973 136 T CA -0.831 61.451 62.100 0.303 0.000 0.949 136 T CB 1.021 70.093 68.868 0.341 0.000 1.075 136 T HN 0.627 nan 8.240 nan 0.000 0.537 137 L N 0.528 121.618 121.223 -0.222 0.000 2.079 137 L HA 0.024 4.364 4.340 0.000 0.000 0.210 137 L C 2.164 179.035 176.870 0.002 0.000 1.081 137 L CA 1.868 56.328 54.840 -0.634 0.000 0.752 137 L CB -1.140 40.489 42.059 -0.717 0.000 0.896 137 L HN 0.762 nan 8.230 nan 0.000 0.433 138 E N -0.399 119.956 120.200 0.259 0.000 2.511 138 E HA -0.078 4.272 4.350 0.000 0.000 0.196 138 E C 1.091 177.889 176.600 0.330 0.000 1.066 138 E CA 0.577 57.177 56.400 0.333 0.000 0.871 138 E CB -0.192 29.697 29.700 0.315 0.000 0.863 138 E HN 0.531 nan 8.360 nan 0.000 0.520 139 D N -0.121 120.462 120.400 0.304 0.000 2.369 139 D HA -0.011 4.629 4.640 0.000 0.000 0.211 139 D C 0.526 177.039 176.300 0.355 0.000 1.077 139 D CA 0.359 54.567 54.000 0.347 0.000 0.842 139 D CB 0.220 41.188 40.800 0.280 0.000 0.947 139 D HN 0.209 nan 8.370 nan 0.000 0.509 140 T N -1.626 113.059 114.554 0.218 0.000 2.828 140 T HA 0.199 4.549 4.350 0.000 0.000 0.290 140 T C 1.571 176.159 174.700 -0.187 0.000 1.019 140 T CA -0.690 61.487 62.100 0.127 0.000 1.031 140 T CB 1.668 70.589 68.868 0.088 0.000 1.001 140 T HN -0.082 nan 8.240 nan 0.000 0.531 141 L N 0.705 121.676 121.223 -0.421 0.000 1.970 141 L HA -0.039 4.301 4.340 0.000 0.000 0.212 141 L C 2.568 179.249 176.870 -0.316 0.000 1.071 141 L CA 1.513 55.844 54.840 -0.848 0.000 0.751 141 L CB -0.502 41.304 42.059 -0.422 0.000 0.889 141 L HN 0.724 nan 8.230 nan 0.000 0.432 142 L N -0.826 120.340 121.223 -0.095 0.000 2.093 142 L HA -0.110 4.230 4.340 0.000 0.000 0.208 142 L C 2.584 179.556 176.870 0.171 0.000 1.085 142 L CA 1.068 55.947 54.840 0.066 0.000 0.755 142 L CB -1.155 40.935 42.059 0.052 0.000 0.904 142 L HN 0.429 nan 8.230 nan 0.000 0.435 143 G N -1.052 107.832 108.800 0.140 0.000 2.408 143 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 143 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 143 G C 1.501 176.624 174.900 0.372 0.000 1.150 143 G CA 0.517 45.815 45.100 0.329 0.000 0.776 143 G HN 0.352 nan 8.290 nan 0.000 0.542 144 Y N 0.990 121.337 120.300 0.077 0.000 2.220 144 Y HA 0.068 4.619 4.550 0.000 0.000 0.291 144 Y C 2.576 178.503 175.900 0.044 0.000 1.129 144 Y CA 0.989 59.127 58.100 0.063 0.000 1.161 144 Y CB -0.064 38.394 38.460 -0.004 0.000 0.997 144 Y HN 0.064 nan 8.280 nan 0.000 0.522 145 L N -0.391 120.916 121.223 0.140 0.000 2.042 145 L HA -0.232 4.109 4.340 0.000 0.000 0.210 145 L C 2.557 179.386 176.870 -0.068 0.000 1.076 145 L CA 1.508 56.349 54.840 0.000 0.000 0.749 145 L CB -0.934 41.126 42.059 0.002 0.000 0.893 145 L HN 0.363 nan 8.230 nan 0.000 0.432 146 A N -1.468 121.407 122.820 0.091 0.000 2.147 146 A HA -0.065 4.255 4.320 0.000 0.000 0.211 146 A C 0.695 178.579 177.584 0.499 0.000 1.160 146 A CA -0.111 52.031 52.037 0.175 0.000 0.781 146 A CB -0.292 18.686 19.000 -0.037 0.000 0.842 146 A HN 0.284 nan 8.150 nan 0.000 0.475 147 D N 0.145 120.798 120.400 0.421 0.000 2.520 147 D HA 0.309 4.949 4.640 0.000 0.000 0.243 147 D C 1.390 177.806 176.300 0.193 0.000 1.160 147 D CA 1.656 55.866 54.000 0.350 0.000 0.877 147 D CB 0.025 40.901 40.800 0.127 0.000 1.150 147 D HN 0.565 nan 8.370 nan 0.000 0.494 148 G N 2.938 111.856 108.800 0.197 0.000 2.189 148 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 148 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 148 G C 0.481 175.480 174.900 0.165 0.000 0.975 148 G CA 0.592 45.762 45.100 0.117 0.000 0.644 148 G HN 0.514 nan 8.290 nan 0.000 0.537 149 L N -0.743 120.660 121.223 0.299 0.000 2.431 149 L HA 0.766 5.106 4.340 0.000 0.000 0.260 149 L C 1.006 178.081 176.870 0.341 0.000 1.098 149 L CA -0.979 54.071 54.840 0.350 0.000 0.800 149 L CB 0.961 43.311 42.059 0.484 0.000 1.210 149 L HN 0.099 nan 8.230 nan 0.000 0.465 150 R N 0.480 121.136 120.500 0.259 0.000 2.744 150 R HA 0.600 4.940 4.340 0.000 0.000 0.279 150 R C -1.840 174.470 176.300 0.017 0.000 0.977 150 R CA -0.680 55.428 56.100 0.012 0.000 0.906 150 R CB 2.284 32.557 30.300 -0.044 0.000 1.197 150 R HN 0.694 nan 8.270 nan 0.000 0.463 151 W N 0.520 121.578 121.300 -0.403 0.000 3.363 151 W HA 0.616 5.277 4.660 0.000 0.000 0.306 151 W C -1.348 174.832 176.519 -0.565 0.000 1.253 151 W CA -0.913 56.014 57.345 -0.695 0.000 1.195 151 W CB 0.460 29.064 29.460 -1.426 0.000 1.366 151 W HN 0.865 nan 8.180 nan 0.000 0.551 152 c N 1.235 119.710 118.600 -0.208 0.000 3.312 152 c HA 1.014 5.584 4.570 0.000 0.000 0.332 152 c C 0.369 174.611 174.090 0.254 0.000 1.340 152 c CA 0.024 56.318 56.329 -0.058 0.000 1.265 152 c CB 1.447 43.888 42.510 -0.116 0.000 1.563 152 c HN 1.488 nan 8.230 nan 0.000 0.471 153 G N -0.060 108.955 108.800 0.358 0.000 2.971 153 G HA2 0.761 4.721 3.960 0.000 0.000 0.235 153 G HA3 0.761 4.721 3.960 0.000 0.000 0.235 153 G C -1.328 173.708 174.900 0.227 0.000 1.351 153 G CA -0.322 44.947 45.100 0.281 0.000 1.039 153 G HN 1.195 nan 8.290 nan 0.000 0.563 154 E N -0.677 119.631 120.200 0.180 0.000 2.321 154 E HA 0.477 4.828 4.350 0.000 0.000 0.281 154 E C -2.891 173.791 176.600 0.136 0.000 0.910 154 E CA -1.640 54.877 56.400 0.196 0.000 0.770 154 E CB 2.373 32.189 29.700 0.195 0.000 1.225 154 E HN 0.129 nan 8.360 nan 0.000 0.417 155 P HA 0.159 nan 4.420 nan 0.000 0.262 155 P C 0.500 177.843 177.300 0.071 0.000 1.182 155 P CA 1.613 64.772 63.100 0.098 0.000 0.761 155 P CB 0.741 32.505 31.700 0.107 0.000 0.795 156 G N 1.704 110.533 108.800 0.048 0.000 2.179 156 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 156 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 156 G C 0.351 175.270 174.900 0.033 0.000 0.977 156 G CA 0.300 45.421 45.100 0.035 0.000 0.641 156 G HN 0.786 nan 8.290 nan 0.000 0.533 157 S N -0.414 115.309 115.700 0.039 0.000 2.537 157 S HA 0.679 5.150 4.470 0.000 0.000 0.301 157 S C 1.273 175.878 174.600 0.009 0.000 1.092 157 S CA 0.722 58.944 58.200 0.036 0.000 1.048 157 S CB 1.659 64.898 63.200 0.066 0.000 1.053 157 S HN 1.259 nan 8.310 nan 0.000 0.501 158 S N 2.305 118.004 115.700 -0.001 0.000 2.605 158 S HA 0.276 4.746 4.470 0.000 0.000 0.217 158 S C -0.062 174.518 174.600 -0.034 0.000 0.958 158 S CA -0.378 57.802 58.200 -0.033 0.000 0.919 158 S CB -0.221 62.961 63.200 -0.029 0.000 0.780 158 S HN 0.691 nan 8.310 nan 0.000 0.507 159 D N 0.995 121.397 120.400 0.004 0.000 2.340 159 D HA 0.498 5.138 4.640 0.000 0.000 0.243 159 D C -0.484 175.848 176.300 0.053 0.000 0.988 159 D CA -0.583 53.431 54.000 0.023 0.000 0.959 159 D CB 1.577 42.405 40.800 0.047 0.000 1.226 159 D HN 0.100 nan 8.370 nan 0.000 0.509 160 L N 1.599 122.864 121.223 0.069 0.000 2.417 160 L HA 0.110 4.450 4.340 0.000 0.000 0.268 160 L C 0.845 177.765 176.870 0.083 0.000 1.158 160 L CA -0.238 54.671 54.840 0.115 0.000 0.819 160 L CB 0.106 42.221 42.059 0.092 0.000 1.112 160 L HN 0.216 nan 8.230 nan 0.000 0.458 161 N N 3.011 121.780 118.700 0.116 0.000 2.415 161 N HA 0.081 4.821 4.740 0.000 0.000 0.250 161 N C 0.594 176.095 175.510 -0.015 0.000 1.127 161 N CA -0.119 53.007 53.050 0.126 0.000 0.945 161 N CB 0.464 39.095 38.487 0.241 0.000 1.196 161 N HN 0.606 nan 8.380 nan 0.000 0.499 162 I N -0.218 120.192 120.570 -0.266 0.000 3.684 162 I HA 0.212 4.382 4.170 0.000 0.000 0.304 162 I C 0.357 176.134 176.117 -0.566 0.000 1.278 162 I CA -0.201 60.814 61.300 -0.475 0.000 1.272 162 I CB -0.161 37.450 38.000 -0.648 0.000 1.029 162 I HN 0.295 nan 8.210 nan 0.000 0.458 163 W N 1.865 123.213 121.300 0.080 0.000 2.644 163 W HA 0.243 4.903 4.660 0.000 0.000 0.279 163 W C 1.142 177.714 176.519 0.088 0.000 1.164 163 W CA 0.637 58.024 57.345 0.071 0.000 1.457 163 W CB -0.087 29.408 29.460 0.058 0.000 1.087 163 W HN 0.228 nan 8.180 nan 0.000 0.573 164 S N -1.218 114.687 115.700 0.341 0.000 2.588 164 S HA 0.699 5.169 4.470 0.000 0.000 0.269 164 S C -1.196 173.599 174.600 0.325 0.000 1.157 164 S CA -1.130 57.249 58.200 0.299 0.000 0.824 164 S CB 1.830 65.221 63.200 0.318 0.000 1.126 164 S HN -0.044 nan 8.310 nan 0.000 0.464 165 c N 1.450 120.167 118.600 0.195 0.000 2.994 165 c HA 0.737 5.307 4.570 0.000 0.000 0.305 165 c C -2.759 171.234 174.090 -0.162 0.000 1.251 165 c CA -1.261 55.022 56.329 -0.076 0.000 1.478 165 c CB 1.695 44.123 42.510 -0.137 0.000 1.922 165 c HN 0.773 nan 8.230 nan 0.000 0.472 166 P HA 0.069 nan 4.420 nan 0.000 0.264 166 P C -0.969 176.273 177.300 -0.097 0.000 1.183 166 P CA 0.603 63.446 63.100 -0.427 0.000 0.763 166 P CB 0.340 31.615 31.700 -0.709 0.000 0.807 167 D N 1.824 122.264 120.400 0.067 0.000 2.210 167 D HA 0.088 4.728 4.640 0.000 0.000 0.249 167 D C 0.681 177.047 176.300 0.110 0.000 1.078 167 D CA -0.409 53.656 54.000 0.108 0.000 0.875 167 D CB 0.446 41.341 40.800 0.158 0.000 1.175 167 D HN 0.340 nan 8.370 nan 0.000 0.440 168 W N 4.543 125.815 121.300 -0.047 0.000 2.342 168 W HA -0.147 4.513 4.660 0.000 0.000 0.297 168 W C 2.036 178.534 176.519 -0.036 0.000 1.213 168 W CA 1.298 58.612 57.345 -0.051 0.000 1.251 168 W CB 0.113 29.544 29.460 -0.048 0.000 1.136 168 W HN 0.511 nan 8.180 nan 0.000 0.526 169 R N 0.191 120.798 120.500 0.177 0.000 2.090 169 R HA -0.010 4.330 4.340 0.000 0.000 0.219 169 R C 2.078 178.326 176.300 -0.086 0.000 1.100 169 R CA 1.367 57.472 56.100 0.009 0.000 0.991 169 R CB -0.257 30.152 30.300 0.181 0.000 0.893 169 R HN 0.069 nan 8.270 nan 0.000 0.443 170 K N -0.376 119.999 120.400 -0.043 0.000 2.262 170 K HA 0.045 4.365 4.320 0.000 0.000 0.200 170 K C 0.865 177.414 176.600 -0.086 0.000 1.049 170 K CA 0.882 57.094 56.287 -0.125 0.000 0.979 170 K CB 0.327 32.690 32.500 -0.229 0.000 0.773 170 K HN 0.225 nan 8.250 nan 0.000 0.474 171 D N 0.031 120.440 120.400 0.016 0.000 2.805 171 D HA 0.045 4.686 4.640 0.000 0.000 0.271 171 D C 0.816 177.117 176.300 0.002 0.000 1.166 171 D CA 0.753 54.823 54.000 0.116 0.000 1.004 171 D CB 0.434 41.401 40.800 0.278 0.000 1.136 171 D HN 0.258 nan 8.370 nan 0.000 0.444 172 c N -0.700 117.842 118.600 -0.097 0.000 3.247 172 c HA 0.505 5.075 4.570 0.000 0.000 0.375 172 c C 1.090 175.023 174.090 -0.262 0.000 1.102 172 c CA -1.017 55.210 56.329 -0.170 0.000 1.227 172 c CB 1.825 44.266 42.510 -0.116 0.000 1.586 172 c HN 0.171 nan 8.230 nan 0.000 0.544 173 R N 1.077 121.343 120.500 -0.389 0.000 2.153 173 R HA 0.018 4.358 4.340 0.000 0.000 0.218 173 R C 1.258 177.490 176.300 -0.113 0.000 1.072 173 R CA 1.611 57.430 56.100 -0.468 0.000 0.990 173 R CB -0.111 29.833 30.300 -0.593 0.000 0.889 173 R HN 0.937 nan 8.270 nan 0.000 0.452 174 T N 0.780 115.253 114.554 -0.134 0.000 3.607 174 T HA 0.088 4.438 4.350 0.000 0.000 0.225 174 T C 0.048 174.635 174.700 -0.189 0.000 0.904 174 T CA -0.666 61.362 62.100 -0.120 0.000 0.962 174 T CB -0.887 67.911 68.868 -0.116 0.000 1.221 174 T HN 0.204 nan 8.240 nan 0.000 0.641 175 N N 0.154 118.760 118.700 -0.156 0.000 2.477 175 N HA 0.173 4.913 4.740 0.000 0.000 0.284 175 N C -0.045 175.354 175.510 -0.185 0.000 1.182 175 N CA -0.956 51.968 53.050 -0.210 0.000 0.949 175 N CB 1.178 39.550 38.487 -0.193 0.000 1.204 175 N HN 0.101 nan 8.380 nan 0.000 0.526 176 Y N -0.281 119.987 120.300 -0.054 0.000 2.314 176 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 176 Y C 2.257 178.159 175.900 0.004 0.000 1.129 176 Y CA 0.673 58.834 58.100 0.103 0.000 1.201 176 Y CB 0.030 38.574 38.460 0.141 0.000 0.999 176 Y HN 0.511 nan 8.280 nan 0.000 0.541 177 L N -0.852 120.177 121.223 -0.322 0.000 2.005 177 L HA -0.162 4.178 4.340 0.000 0.000 0.207 177 L C 2.271 179.108 176.870 -0.056 0.000 1.072 177 L CA 1.859 56.326 54.840 -0.621 0.000 0.744 177 L CB -0.951 40.631 42.059 -0.795 0.000 0.895 177 L HN -0.039 nan 8.230 nan 0.000 0.433 178 S N -0.966 114.753 115.700 0.031 0.000 2.368 178 S HA -0.144 4.326 4.470 0.000 0.000 0.225 178 S C 1.966 176.674 174.600 0.179 0.000 1.030 178 S CA 1.409 59.702 58.200 0.156 0.000 0.999 178 S CB -0.456 62.898 63.200 0.256 0.000 0.844 178 S HN 0.338 nan 8.310 nan 0.000 0.459 179 V N 1.481 121.487 119.914 0.153 0.000 2.427 179 V HA -0.151 3.969 4.120 0.000 0.000 0.248 179 V C 1.845 178.007 176.094 0.113 0.000 1.051 179 V CA 1.715 64.109 62.300 0.155 0.000 1.048 179 V CB -0.766 31.145 31.823 0.146 0.000 0.666 179 V HN 0.507 nan 8.190 nan 0.000 0.456 180 F N 0.069 119.957 119.950 -0.103 0.000 2.065 180 F HA -0.254 4.273 4.527 0.000 0.000 0.298 180 F C 2.035 177.603 175.800 -0.387 0.000 1.112 180 F CA 2.013 59.658 58.000 -0.591 0.000 1.212 180 F CB -0.444 38.231 39.000 -0.542 0.000 0.975 180 F HN 0.168 nan 8.300 nan 0.000 0.476 181 W N 1.007 122.328 121.300 0.036 0.000 2.388 181 W HA -0.097 4.563 4.660 0.000 0.000 0.294 181 W C 2.455 178.879 176.519 -0.159 0.000 1.212 181 W CA 1.251 58.543 57.345 -0.088 0.000 1.271 181 W CB -0.407 29.075 29.460 0.038 0.000 1.126 181 W HN 0.071 nan 8.180 nan 0.000 0.535 182 E N -0.004 120.258 120.200 0.102 0.000 2.047 182 E HA -0.196 4.154 4.350 0.000 0.000 0.191 182 E C 2.091 178.684 176.600 -0.012 0.000 0.987 182 E CA 1.665 58.096 56.400 0.052 0.000 0.799 182 E CB -0.582 29.159 29.700 0.069 0.000 0.752 182 E HN 0.132 nan 8.360 nan 0.000 0.449 183 V N 1.468 121.330 119.914 -0.087 0.000 2.358 183 V HA -0.231 3.889 4.120 0.000 0.000 0.246 183 V C 2.352 178.341 176.094 -0.174 0.000 1.047 183 V CA 1.210 63.445 62.300 -0.109 0.000 1.035 183 V CB -0.376 31.382 31.823 -0.108 0.000 0.658 183 V HN 0.171 nan 8.190 nan 0.000 0.452 184 L N 0.032 121.030 121.223 -0.375 0.000 2.046 184 L HA -0.126 4.214 4.340 0.000 0.000 0.208 184 L C 2.585 179.413 176.870 -0.070 0.000 1.077 184 L CA 2.075 56.695 54.840 -0.366 0.000 0.747 184 L CB -0.570 41.050 42.059 -0.732 0.000 0.896 184 L HN 0.277 nan 8.230 nan 0.000 0.432 185 S N -0.837 114.870 115.700 0.012 0.000 2.368 185 S HA -0.248 4.222 4.470 0.000 0.000 0.225 185 S C 1.853 176.595 174.600 0.236 0.000 1.030 185 S CA 1.420 59.723 58.200 0.172 0.000 0.999 185 S CB -0.339 62.956 63.200 0.157 0.000 0.844 185 S HN 0.557 nan 8.310 nan 0.000 0.459 186 E N 1.088 121.360 120.200 0.119 0.000 2.058 186 E HA -0.211 4.139 4.350 0.000 0.000 0.194 186 E C 2.203 178.876 176.600 0.121 0.000 0.997 186 E CA 0.949 57.410 56.400 0.101 0.000 0.801 186 E CB 0.036 29.764 29.700 0.047 0.000 0.746 186 E HN 0.185 nan 8.360 nan 0.000 0.450 187 R N -0.108 120.453 120.500 0.100 0.000 2.092 187 R HA -0.130 4.210 4.340 0.000 0.000 0.231 187 R C 2.284 178.689 176.300 0.175 0.000 1.119 187 R CA 1.003 57.163 56.100 0.099 0.000 0.970 187 R CB -1.073 29.258 30.300 0.052 0.000 0.864 187 R HN 0.309 nan 8.270 nan 0.000 0.440 188 F N 1.633 121.615 119.950 0.053 0.000 2.095 188 F HA -0.219 4.308 4.527 0.000 0.000 0.298 188 F C 2.256 178.162 175.800 0.177 0.000 1.104 188 F CA 1.574 59.623 58.000 0.082 0.000 1.232 188 F CB -0.410 38.633 39.000 0.071 0.000 0.987 188 F HN 0.045 nan 8.300 nan 0.000 0.475 189 A N -0.209 122.796 122.820 0.308 0.000 1.897 189 A HA -0.151 4.170 4.320 0.000 0.000 0.215 189 A C 2.107 179.758 177.584 0.111 0.000 1.181 189 A CA 1.599 53.800 52.037 0.274 0.000 0.620 189 A CB -0.844 18.294 19.000 0.229 0.000 0.821 189 A HN 0.533 nan 8.150 nan 0.000 0.443 190 E N 0.307 120.558 120.200 0.086 0.000 2.204 190 E HA -0.121 4.229 4.350 0.000 0.000 0.195 190 E C 1.960 178.580 176.600 0.034 0.000 0.990 190 E CA 1.306 57.734 56.400 0.047 0.000 0.821 190 E CB -0.103 29.623 29.700 0.043 0.000 0.750 190 E HN 0.773 nan 8.360 nan 0.000 0.477 191 S N 0.031 115.750 115.700 0.032 0.000 2.575 191 S HA 0.307 4.777 4.470 0.000 0.000 0.215 191 S C 0.841 175.436 174.600 -0.008 0.000 0.966 191 S CA -0.199 58.011 58.200 0.017 0.000 0.911 191 S CB 0.366 63.584 63.200 0.030 0.000 0.780 191 S HN 0.196 nan 8.310 nan 0.000 0.514 192 A N 1.171 123.980 122.820 -0.018 0.000 2.520 192 A HA 0.451 4.771 4.320 0.000 0.000 0.235 192 A C 0.307 177.901 177.584 0.017 0.000 1.065 192 A CA -0.095 51.933 52.037 -0.016 0.000 0.764 192 A CB -0.303 18.739 19.000 0.070 0.000 1.002 192 A HN 0.854 nan 8.150 nan 0.000 0.502 193 c N 3.742 122.355 118.600 0.021 0.000 2.609 193 c HA 0.699 5.269 4.570 0.000 0.000 0.313 193 c C 0.293 174.409 174.090 0.044 0.000 1.175 193 c CA -0.189 56.158 56.329 0.029 0.000 1.434 193 c CB -0.149 42.374 42.510 0.022 0.000 2.005 193 c HN 1.188 nan 8.230 nan 0.000 0.471 194 N N 2.096 120.823 118.700 0.045 0.000 1.217 194 N HA -0.175 4.565 4.740 0.000 0.000 0.134 194 N C -0.248 175.307 175.510 0.074 0.000 0.831 194 N CA 1.650 54.731 53.050 0.053 0.000 0.924 194 N CB -1.287 37.229 38.487 0.048 0.000 1.146 194 N HN 0.843 nan 8.380 nan 0.000 0.558 195 T N 1.798 116.404 114.554 0.086 0.000 2.794 195 T HA 0.553 4.903 4.350 0.000 0.000 0.296 195 T C 0.231 175.024 174.700 0.154 0.000 0.949 195 T CA -0.322 61.848 62.100 0.118 0.000 1.101 195 T CB 0.553 69.492 68.868 0.119 0.000 0.905 195 T HN 0.500 nan 8.240 nan 0.000 0.516 196 V N 2.185 122.219 119.914 0.201 0.000 2.960 196 V HA 0.874 4.994 4.120 0.000 0.000 0.315 196 V C -0.661 175.641 176.094 0.347 0.000 1.087 196 V CA -1.362 61.110 62.300 0.287 0.000 0.982 196 V CB 2.064 34.125 31.823 0.396 0.000 1.039 196 V HN 0.683 nan 8.190 nan 0.000 0.437 197 R N 1.242 121.998 120.500 0.427 0.000 2.803 197 R HA 0.870 5.210 4.340 0.000 0.000 0.276 197 R C -1.207 175.389 176.300 0.493 0.000 0.978 197 R CA -0.583 55.800 56.100 0.472 0.000 0.939 197 R CB 2.177 32.796 30.300 0.532 0.000 1.179 197 R HN 0.804 nan 8.270 nan 0.000 0.472 198 V N 2.736 122.886 119.914 0.394 0.000 2.638 198 V HA 0.547 4.667 4.120 0.000 0.000 0.306 198 V C -1.270 174.931 176.094 0.178 0.000 1.052 198 V CA -0.706 61.731 62.300 0.229 0.000 0.885 198 V CB 2.186 33.977 31.823 -0.053 0.000 0.999 198 V HN 0.482 nan 8.190 nan 0.000 0.424 199 V N 8.211 128.191 119.914 0.110 0.000 2.350 199 V HA 0.514 4.635 4.120 0.000 0.000 0.276 199 V C 0.006 176.084 176.094 -0.027 0.000 1.028 199 V CA -0.285 62.010 62.300 -0.008 0.000 0.860 199 V CB 1.016 32.802 31.823 -0.062 0.000 0.990 199 V HN 0.711 nan 8.190 nan 0.000 0.453 200 L N 3.440 124.630 121.223 -0.056 0.000 2.303 200 L HA 0.628 4.968 4.340 0.000 0.000 0.266 200 L C 0.101 176.951 176.870 -0.033 0.000 1.011 200 L CA -0.784 54.044 54.840 -0.021 0.000 0.818 200 L CB 1.829 43.902 42.059 0.023 0.000 1.326 200 L HN 0.445 nan 8.230 nan 0.000 0.435 201 N N 0.526 119.229 118.700 0.005 0.000 2.527 201 N HA 0.171 4.911 4.740 0.000 0.000 0.236 201 N C 0.584 176.111 175.510 0.029 0.000 0.999 201 N CA -0.090 52.965 53.050 0.007 0.000 0.935 201 N CB 1.736 40.237 38.487 0.023 0.000 1.132 201 N HN 0.804 nan 8.380 nan 0.000 0.511 202 G N 1.308 110.130 108.800 0.035 0.000 2.776 202 G HA2 -0.090 3.871 3.960 0.000 0.000 0.209 202 G HA3 -0.090 3.871 3.960 0.000 0.000 0.209 202 G C 0.783 175.728 174.900 0.076 0.000 1.145 202 G CA 0.140 45.280 45.100 0.067 0.000 0.791 202 G HN 0.493 nan 8.290 nan 0.000 0.530 203 S N -0.247 115.494 115.700 0.069 0.000 2.557 203 S HA 0.379 4.849 4.470 0.000 0.000 0.223 203 S C 0.585 175.205 174.600 0.032 0.000 0.969 203 S CA -0.371 57.861 58.200 0.055 0.000 0.927 203 S CB 0.114 63.354 63.200 0.066 0.000 0.806 203 S HN 0.193 nan 8.310 nan 0.000 0.489 204 L N 0.884 122.126 121.223 0.031 0.000 2.358 204 L HA 0.435 4.776 4.340 0.000 0.000 0.268 204 L C 1.411 178.295 176.870 0.023 0.000 1.032 204 L CA -0.798 54.056 54.840 0.023 0.000 0.805 204 L CB 0.644 42.716 42.059 0.022 0.000 1.253 204 L HN -0.084 nan 8.230 nan 0.000 0.452 205 E N 0.855 121.065 120.200 0.017 0.000 2.077 205 E HA -0.098 4.253 4.350 0.000 0.000 0.193 205 E C -0.126 176.491 176.600 0.027 0.000 0.989 205 E CA 1.327 57.737 56.400 0.018 0.000 0.800 205 E CB -0.099 29.608 29.700 0.012 0.000 0.746 205 E HN 0.522 nan 8.360 nan 0.000 0.452 206 N N -0.652 118.065 118.700 0.029 0.000 2.524 206 N HA 0.316 5.057 4.740 0.000 0.000 0.261 206 N C 0.064 175.611 175.510 0.060 0.000 0.998 206 N CA 0.123 53.202 53.050 0.048 0.000 0.915 206 N CB 1.922 40.430 38.487 0.034 0.000 1.187 206 N HN -0.046 nan 8.380 nan 0.000 0.507 207 A N 2.020 124.895 122.820 0.092 0.000 2.019 207 A HA -0.076 4.244 4.320 0.000 0.000 0.219 207 A C 0.362 178.051 177.584 0.175 0.000 1.164 207 A CA 1.050 53.151 52.037 0.106 0.000 0.644 207 A CB -0.239 18.824 19.000 0.105 0.000 0.805 207 A HN 0.608 nan 8.150 nan 0.000 0.449 208 F N 0.598 120.578 119.950 0.050 0.000 2.426 208 F HA 0.530 5.057 4.527 0.000 0.000 0.348 208 F C -0.919 174.912 175.800 0.052 0.000 1.124 208 F CA -2.017 56.029 58.000 0.077 0.000 1.008 208 F CB 1.198 40.247 39.000 0.081 0.000 1.139 208 F HN 0.008 nan 8.300 nan 0.000 0.452 209 D N 3.445 123.472 120.400 -0.621 0.000 2.414 209 D HA 0.144 4.784 4.640 0.000 0.000 0.232 209 D C 0.813 176.618 176.300 -0.826 0.000 1.070 209 D CA -0.111 53.577 54.000 -0.519 0.000 0.839 209 D CB 1.608 42.252 40.800 -0.261 0.000 1.079 209 D HN 0.550 nan 8.370 nan 0.000 0.521 210 S N 3.345 118.639 115.700 -0.676 0.000 2.500 210 S HA -0.136 4.334 4.470 0.000 0.000 0.239 210 S C 1.464 175.905 174.600 -0.266 0.000 0.989 210 S CA 0.464 58.377 58.200 -0.478 0.000 0.951 210 S CB -0.121 62.997 63.200 -0.138 0.000 0.759 210 S HN 0.486 nan 8.310 nan 0.000 0.523 211 M N 2.298 121.765 119.600 -0.223 0.000 2.428 211 M HA 0.269 4.749 4.480 0.000 0.000 0.239 211 M C 0.940 177.143 176.300 -0.162 0.000 1.121 211 M CA -0.008 55.214 55.300 -0.131 0.000 1.019 211 M CB -0.730 31.826 32.600 -0.072 0.000 1.485 211 M HN 0.516 nan 8.290 nan 0.000 0.484 212 S N -0.093 115.479 115.700 -0.213 0.000 2.614 212 S HA 0.344 4.814 4.470 0.000 0.000 0.265 212 S C 1.442 175.949 174.600 -0.155 0.000 1.303 212 S CA -0.646 57.438 58.200 -0.193 0.000 1.000 212 S CB 1.117 64.218 63.200 -0.166 0.000 0.935 212 S HN 0.308 nan 8.310 nan 0.000 0.551 213 I N 0.099 120.578 120.570 -0.152 0.000 2.264 213 I HA -0.133 4.037 4.170 0.000 0.000 0.248 213 I C 2.172 178.275 176.117 -0.022 0.000 1.111 213 I CA 1.554 62.796 61.300 -0.097 0.000 1.382 213 I CB -0.481 37.453 38.000 -0.110 0.000 1.060 213 I HN 0.715 nan 8.210 nan 0.000 0.418 214 F N 1.920 121.789 119.950 -0.134 0.000 2.126 214 F HA -0.141 4.386 4.527 0.000 0.000 0.299 214 F C 2.250 178.048 175.800 -0.004 0.000 1.096 214 F CA 1.755 59.723 58.000 -0.054 0.000 1.255 214 F CB -0.678 38.302 39.000 -0.033 0.000 0.997 214 F HN -0.033 nan 8.300 nan 0.000 0.479 215 G N -0.373 108.328 108.800 -0.164 0.000 2.430 215 G HA2 -0.119 3.842 3.960 0.000 0.000 0.216 215 G HA3 -0.119 3.842 3.960 0.000 0.000 0.216 215 G C 1.830 176.645 174.900 -0.141 0.000 1.146 215 G CA 0.284 45.259 45.100 -0.209 0.000 0.793 215 G HN 0.304 nan 8.290 nan 0.000 0.537 216 R N -0.829 119.593 120.500 -0.130 0.000 2.140 216 R HA 0.207 4.547 4.340 0.000 0.000 0.213 216 R C 2.052 178.310 176.300 -0.071 0.000 1.059 216 R CA 0.675 56.727 56.100 -0.079 0.000 1.000 216 R CB 0.167 30.437 30.300 -0.049 0.000 0.910 216 R HN 0.322 nan 8.270 nan 0.000 0.455 217 V N -0.420 119.445 119.914 -0.081 0.000 3.058 217 V HA 0.027 4.147 4.120 0.000 0.000 0.233 217 V C 1.544 177.601 176.094 -0.061 0.000 1.255 217 V CA 0.644 62.919 62.300 -0.043 0.000 1.267 217 V CB 0.404 32.229 31.823 0.002 0.000 1.049 217 V HN 0.138 nan 8.190 nan 0.000 0.486 218 E N 1.053 121.191 120.200 -0.102 0.000 2.014 218 E HA -0.027 4.323 4.350 0.000 0.000 0.190 218 E C 2.295 178.685 176.600 -0.350 0.000 0.980 218 E CA 1.186 57.523 56.400 -0.105 0.000 0.807 218 E CB -0.291 29.463 29.700 0.091 0.000 0.770 218 E HN 0.469 nan 8.360 nan 0.000 0.451 219 A N 1.905 124.325 122.820 -0.665 0.000 1.908 219 A HA -0.123 4.197 4.320 0.000 0.000 0.218 219 A C -0.394 176.985 177.584 -0.342 0.000 1.181 219 A CA 1.384 53.040 52.037 -0.635 0.000 0.627 219 A CB -1.491 17.019 19.000 -0.816 0.000 0.818 219 A HN 0.147 nan 8.150 nan 0.000 0.445 220 P HA -0.011 nan 4.420 nan 0.000 0.230 220 P C 0.170 177.402 177.300 -0.113 0.000 1.158 220 P CA 1.102 64.110 63.100 -0.154 0.000 0.769 220 P CB -0.136 31.498 31.700 -0.110 0.000 0.807 221 N N -1.949 116.685 118.700 -0.111 0.000 2.177 221 N HA 0.096 4.836 4.740 0.000 0.000 0.218 221 N C -0.287 175.192 175.510 -0.052 0.000 1.182 221 N CA -0.395 52.621 53.050 -0.058 0.000 0.882 221 N CB 0.069 38.544 38.487 -0.020 0.000 1.052 221 N HN -0.031 nan 8.380 nan 0.000 0.519 222 L N 2.104 123.266 121.223 -0.102 0.000 2.525 222 L HA 0.068 4.408 4.340 0.000 0.000 0.278 222 L C 0.789 177.634 176.870 -0.043 0.000 1.218 222 L CA 0.299 55.089 54.840 -0.084 0.000 0.878 222 L CB 0.143 42.108 42.059 -0.155 0.000 1.127 222 L HN 0.159 nan 8.230 nan 0.000 0.492 223 R N 5.848 126.342 120.500 -0.010 0.000 2.537 223 R HA 0.069 4.410 4.340 0.000 0.000 0.281 223 R C -2.166 174.127 176.300 -0.012 0.000 0.988 223 R CA -1.069 55.029 56.100 -0.004 0.000 1.077 223 R CB 0.208 30.514 30.300 0.010 0.000 0.932 223 R HN 0.464 nan 8.270 nan 0.000 0.409 224 P HA -0.039 nan 4.420 nan 0.000 0.269 224 P C -0.755 176.542 177.300 -0.005 0.000 1.209 224 P CA 0.371 63.460 63.100 -0.017 0.000 0.776 224 P CB 0.580 32.270 31.700 -0.016 0.000 0.876 225 Q N -2.518 117.279 119.800 -0.005 0.000 2.324 225 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 225 Q C 0.445 176.455 176.000 0.017 0.000 0.645 225 Q CA 0.654 56.460 55.803 0.006 0.000 1.377 225 Q CB -2.469 26.273 28.738 0.006 0.000 1.486 225 Q HN 0.502 nan 8.270 nan 0.000 0.796 226 V N -1.271 118.655 119.914 0.020 0.000 3.503 226 V HA 0.242 4.362 4.120 0.000 0.000 0.300 226 V C 0.459 176.581 176.094 0.047 0.000 1.099 226 V CA -0.061 62.262 62.300 0.038 0.000 1.117 226 V CB 1.003 32.856 31.823 0.050 0.000 1.122 226 V HN 0.183 nan 8.190 nan 0.000 0.476 227 E N 1.296 121.537 120.200 0.069 0.000 2.199 227 E HA 0.617 4.967 4.350 0.000 0.000 0.269 227 E C -1.085 175.587 176.600 0.119 0.000 0.899 227 E CA -0.650 55.799 56.400 0.082 0.000 0.772 227 E CB 2.600 32.342 29.700 0.069 0.000 1.155 227 E HN 0.723 nan 8.360 nan 0.000 0.408 228 L N 2.136 123.449 121.223 0.151 0.000 2.341 228 L HA 0.399 4.739 4.340 0.000 0.000 0.278 228 L C -0.939 176.057 176.870 0.210 0.000 1.005 228 L CA -0.414 54.552 54.840 0.210 0.000 0.818 228 L CB 1.216 43.403 42.059 0.213 0.000 1.259 228 L HN 0.521 nan 8.230 nan 0.000 0.418 229 E N 4.390 124.692 120.200 0.171 0.000 2.145 229 E HA 0.592 4.943 4.350 0.000 0.000 0.270 229 E C -0.973 175.639 176.600 0.021 0.000 0.906 229 E CA -0.766 55.632 56.400 -0.004 0.000 0.761 229 E CB 1.958 31.682 29.700 0.040 0.000 1.116 229 E HN 0.669 nan 8.360 nan 0.000 0.408 230 A N 3.442 126.172 122.820 -0.149 0.000 2.317 230 A HA 0.554 4.874 4.320 0.000 0.000 0.327 230 A C -1.516 175.858 177.584 -0.351 0.000 1.178 230 A CA -0.577 51.436 52.037 -0.041 0.000 0.817 230 A CB 0.417 19.533 19.000 0.194 0.000 1.189 230 A HN 0.622 nan 8.150 nan 0.000 0.489 231 W N 2.166 123.419 121.300 -0.078 0.000 2.471 231 W HA 0.566 5.226 4.660 0.000 0.000 0.318 231 W C -1.025 175.334 176.519 -0.267 0.000 1.034 231 W CA -0.415 56.810 57.345 -0.199 0.000 1.224 231 W CB 1.604 30.854 29.460 -0.350 0.000 1.335 231 W HN 0.347 nan 8.180 nan 0.000 0.452 232 L N 4.777 125.992 121.223 -0.013 0.000 2.264 232 L HA 0.503 4.844 4.340 0.000 0.000 0.287 232 L C -0.226 176.610 176.870 -0.056 0.000 1.039 232 L CA -0.618 54.203 54.840 -0.031 0.000 0.829 232 L CB 0.741 42.807 42.059 0.012 0.000 1.211 232 L HN 0.139 nan 8.230 nan 0.000 0.427 233 V N 2.694 122.524 119.914 -0.139 0.000 2.555 233 V HA 0.547 4.667 4.120 0.000 0.000 0.302 233 V C -0.411 175.634 176.094 -0.082 0.000 1.038 233 V CA -0.828 61.352 62.300 -0.200 0.000 0.887 233 V CB 1.599 33.179 31.823 -0.405 0.000 0.991 233 V HN 0.894 nan 8.190 nan 0.000 0.434 234 H N 0.445 119.491 119.070 -0.039 0.000 2.710 234 H HA 0.671 5.227 4.556 0.000 0.000 0.361 234 H C -0.949 174.374 175.328 -0.008 0.000 1.175 234 H CA -1.230 54.808 56.048 -0.018 0.000 1.206 234 H CB 0.848 30.606 29.762 -0.005 0.000 1.750 234 H HN 0.484 nan 8.280 nan 0.000 0.553 235 D N 1.359 121.872 120.400 0.188 0.000 2.424 235 D HA 0.082 4.722 4.640 0.000 0.000 0.244 235 D C 0.014 176.424 176.300 0.183 0.000 1.134 235 D CA 0.076 54.146 54.000 0.117 0.000 0.881 235 D CB 0.589 41.440 40.800 0.085 0.000 1.191 235 D HN 0.570 nan 8.370 nan 0.000 0.445 236 T N 1.292 115.896 114.554 0.084 0.000 2.908 236 T HA 0.368 4.718 4.350 0.000 0.000 0.301 236 T C 1.463 176.222 174.700 0.098 0.000 1.019 236 T CA 0.730 62.882 62.100 0.087 0.000 1.152 236 T CB 0.671 69.561 68.868 0.037 0.000 0.966 236 T HN 0.623 nan 8.240 nan 0.000 0.540 237 G N 2.839 111.708 108.800 0.114 0.000 2.176 237 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 237 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 237 G C -0.099 174.831 174.900 0.048 0.000 0.979 237 G CA 0.352 45.493 45.100 0.070 0.000 0.641 237 G HN 0.846 nan 8.290 nan 0.000 0.530 238 K N -0.238 120.195 120.400 0.056 0.000 2.426 238 K HA 0.682 5.002 4.320 0.000 0.000 0.251 238 K C -3.325 173.205 176.600 -0.117 0.000 0.941 238 K CA -2.428 53.855 56.287 -0.007 0.000 0.808 238 K CB 2.509 35.016 32.500 0.010 0.000 1.265 238 K HN -0.018 nan 8.250 nan 0.000 0.432 239 P HA 0.191 nan 4.420 nan 0.000 0.271 239 P C -2.480 174.673 177.300 -0.245 0.000 1.216 239 P CA -1.041 61.931 63.100 -0.213 0.000 0.771 239 P CB -0.243 31.391 31.700 -0.111 0.000 0.864 240 P HA 0.104 nan 4.420 nan 0.000 0.269 240 P C 0.357 177.609 177.300 -0.079 0.000 1.215 240 P CA 0.213 63.197 63.100 -0.194 0.000 0.780 240 P CB 0.449 32.062 31.700 -0.145 0.000 0.898 241 S N -0.669 115.016 115.700 -0.026 0.000 2.503 241 S HA 0.085 4.555 4.470 0.000 0.000 0.215 241 S C 0.250 174.853 174.600 0.006 0.000 1.003 241 S CA 0.491 58.686 58.200 -0.008 0.000 0.910 241 S CB -0.069 63.133 63.200 0.003 0.000 0.790 241 S HN 0.581 nan 8.310 nan 0.000 0.514 242 D N 0.071 120.481 120.400 0.017 0.000 2.596 242 D HA 0.598 5.239 4.640 0.000 0.000 0.234 242 D C -0.884 175.435 176.300 0.031 0.000 1.181 242 D CA -0.286 53.731 54.000 0.028 0.000 0.856 242 D CB 2.022 42.848 40.800 0.044 0.000 1.498 242 D HN 0.156 nan 8.370 nan 0.000 0.446 243 S N -0.134 115.585 115.700 0.031 0.000 2.685 243 S HA 0.342 4.812 4.470 0.000 0.000 0.282 243 S C 0.767 175.382 174.600 0.026 0.000 1.159 243 S CA -0.582 57.632 58.200 0.024 0.000 0.833 243 S CB 0.895 64.102 63.200 0.011 0.000 1.151 243 S HN 0.550 nan 8.310 nan 0.000 0.485 244 c N 1.785 120.387 118.600 0.004 0.000 2.419 244 c HA 0.014 4.585 4.570 0.000 0.000 0.283 244 c C 2.809 176.908 174.090 0.016 0.000 1.373 244 c CA 1.262 57.590 56.329 -0.002 0.000 1.781 244 c CB -1.745 40.724 42.510 -0.069 0.000 1.886 244 c HN 0.962 nan 8.230 nan 0.000 0.520 245 S N 0.171 115.877 115.700 0.009 0.000 2.593 245 S HA 0.204 4.674 4.470 0.000 0.000 0.217 245 S C 0.977 175.590 174.600 0.022 0.000 0.966 245 S CA 0.393 58.600 58.200 0.011 0.000 0.914 245 S CB -0.228 62.973 63.200 0.001 0.000 0.776 245 S HN 0.577 nan 8.310 nan 0.000 0.523 246 G N 1.580 110.399 108.800 0.032 0.000 2.634 246 G HA2 0.368 4.328 3.960 0.000 0.000 0.255 246 G HA3 0.368 4.328 3.960 0.000 0.000 0.255 246 G C 0.920 175.846 174.900 0.044 0.000 1.205 246 G CA -0.032 45.090 45.100 0.037 0.000 0.884 246 G HN 0.393 nan 8.290 nan 0.000 0.549 247 S N -0.788 114.938 115.700 0.043 0.000 2.382 247 S HA -0.201 4.269 4.470 0.000 0.000 0.228 247 S C 2.476 177.119 174.600 0.071 0.000 1.027 247 S CA 1.854 60.082 58.200 0.046 0.000 0.991 247 S CB -0.614 62.609 63.200 0.039 0.000 0.823 247 S HN 1.008 nan 8.310 nan 0.000 0.469 248 S N 2.196 117.957 115.700 0.102 0.000 2.368 248 S HA 0.024 4.494 4.470 0.000 0.000 0.224 248 S C 1.919 176.626 174.600 0.178 0.000 1.029 248 S CA 0.865 59.177 58.200 0.187 0.000 0.988 248 S CB -0.735 62.589 63.200 0.206 0.000 0.838 248 S HN 0.431 nan 8.310 nan 0.000 0.462 249 I N 2.348 122.982 120.570 0.108 0.000 2.361 249 I HA -0.047 4.123 4.170 0.000 0.000 0.251 249 I C 2.811 178.902 176.117 -0.044 0.000 1.133 249 I CA 1.119 62.442 61.300 0.037 0.000 1.413 249 I CB -1.211 36.863 38.000 0.123 0.000 1.073 249 I HN 0.449 nan 8.210 nan 0.000 0.424 250 R N 1.429 121.929 120.500 0.001 0.000 2.096 250 R HA -0.180 4.160 4.340 0.000 0.000 0.235 250 R C 2.206 178.451 176.300 -0.091 0.000 1.127 250 R CA 1.342 57.426 56.100 -0.026 0.000 0.968 250 R CB 0.051 30.354 30.300 0.004 0.000 0.861 250 R HN 0.310 nan 8.270 nan 0.000 0.440 251 K N 0.270 120.633 120.400 -0.062 0.000 2.057 251 K HA -0.166 4.154 4.320 0.000 0.000 0.207 251 K C 2.066 178.478 176.600 -0.313 0.000 1.049 251 K CA 1.177 57.428 56.287 -0.060 0.000 0.931 251 K CB -0.260 32.337 32.500 0.163 0.000 0.714 251 K HN 0.106 nan 8.250 nan 0.000 0.440 252 L N 2.168 122.952 121.223 -0.732 0.000 2.017 252 L HA -0.192 4.148 4.340 0.000 0.000 0.208 252 L C 2.236 178.636 176.870 -0.783 0.000 1.073 252 L CA 1.866 56.004 54.840 -1.171 0.000 0.745 252 L CB -0.497 40.730 42.059 -1.387 0.000 0.894 252 L HN 0.038 nan 8.230 nan 0.000 0.432 253 K N -1.102 118.921 120.400 -0.629 0.000 2.103 253 K HA -0.155 4.165 4.320 0.000 0.000 0.207 253 K C 2.035 178.458 176.600 -0.295 0.000 1.048 253 K CA 1.613 57.605 56.287 -0.491 0.000 0.930 253 K CB -0.120 32.286 32.500 -0.157 0.000 0.716 253 K HN 0.401 nan 8.250 nan 0.000 0.444 254 S N 1.011 116.576 115.700 -0.225 0.000 2.368 254 S HA -0.115 4.355 4.470 0.000 0.000 0.225 254 S C 1.856 176.355 174.600 -0.169 0.000 1.030 254 S CA 1.405 59.515 58.200 -0.150 0.000 0.999 254 S CB -0.236 62.903 63.200 -0.102 0.000 0.844 254 S HN 0.286 nan 8.310 nan 0.000 0.459 255 I N 1.363 121.796 120.570 -0.228 0.000 2.179 255 I HA -0.190 3.980 4.170 0.000 0.000 0.242 255 I C 1.986 177.970 176.117 -0.221 0.000 1.088 255 I CA 1.135 62.307 61.300 -0.213 0.000 1.357 255 I CB -0.376 37.471 38.000 -0.255 0.000 1.051 255 I HN 0.233 nan 8.210 nan 0.000 0.409 256 L N -0.050 120.996 121.223 -0.295 0.000 2.093 256 L HA -0.195 4.145 4.340 0.000 0.000 0.208 256 L C 2.110 178.891 176.870 -0.147 0.000 1.085 256 L CA 0.994 55.687 54.840 -0.245 0.000 0.755 256 L CB -0.778 41.079 42.059 -0.336 0.000 0.904 256 L HN 0.224 nan 8.230 nan 0.000 0.435 257 D N 0.646 120.966 120.400 -0.134 0.000 2.133 257 D HA -0.166 4.474 4.640 0.000 0.000 0.195 257 D C 2.169 178.428 176.300 -0.069 0.000 0.997 257 D CA 1.645 55.598 54.000 -0.078 0.000 0.840 257 D CB -0.378 40.382 40.800 -0.067 0.000 0.947 257 D HN 0.343 nan 8.370 nan 0.000 0.452 258 G N 0.177 108.927 108.800 -0.083 0.000 2.448 258 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 258 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 258 G C 1.498 176.359 174.900 -0.064 0.000 1.127 258 G CA 0.229 45.288 45.100 -0.068 0.000 0.766 258 G HN 0.136 nan 8.290 nan 0.000 0.552 259 R N 0.275 120.728 120.500 -0.078 0.000 2.317 259 R HA 0.109 4.449 4.340 0.000 0.000 0.208 259 R C 0.426 176.697 176.300 -0.049 0.000 0.914 259 R CA -0.253 55.806 56.100 -0.068 0.000 1.060 259 R CB -0.493 29.752 30.300 -0.090 0.000 1.015 259 R HN 0.265 nan 8.270 nan 0.000 0.498 260 N N 0.514 119.187 118.700 -0.044 0.000 2.740 260 N HA -0.146 4.594 4.740 0.000 0.000 0.248 260 N C -0.977 174.521 175.510 -0.020 0.000 1.062 260 N CA 0.679 53.713 53.050 -0.027 0.000 0.704 260 N CB -1.185 37.290 38.487 -0.019 0.000 0.968 260 N HN -0.028 nan 8.380 nan 0.000 0.547 261 V N 0.724 120.620 119.914 -0.029 0.000 2.370 261 V HA 0.176 4.296 4.120 0.000 0.000 0.283 261 V C 0.806 176.914 176.094 0.023 0.000 1.023 261 V CA -0.813 61.481 62.300 -0.011 0.000 0.857 261 V CB 1.874 33.672 31.823 -0.041 0.000 0.985 261 V HN 0.140 nan 8.190 nan 0.000 0.443 262 K N 3.972 124.400 120.400 0.047 0.000 2.436 262 K HA 0.211 4.531 4.320 0.000 0.000 0.275 262 K C -1.070 175.624 176.600 0.157 0.000 0.999 262 K CA 0.034 56.366 56.287 0.074 0.000 0.980 262 K CB 0.359 32.887 32.500 0.047 0.000 0.919 262 K HN 0.470 nan 8.250 nan 0.000 0.484 263 F N 4.060 123.980 119.950 -0.051 0.000 2.539 263 F HA 0.459 4.986 4.527 0.000 0.000 0.318 263 F C -1.101 174.652 175.800 -0.079 0.000 1.135 263 F CA -0.751 57.209 58.000 -0.067 0.000 0.915 263 F CB 1.367 40.317 39.000 -0.083 0.000 1.176 263 F HN 0.479 nan 8.300 nan 0.000 0.440 264 R N 4.680 124.836 120.500 -0.572 0.000 2.621 264 R HA 0.648 4.988 4.340 0.000 0.000 0.292 264 R C -1.729 173.995 176.300 -0.960 0.000 0.969 264 R CA -0.789 54.914 56.100 -0.661 0.000 0.887 264 R CB 1.953 32.042 30.300 -0.350 0.000 1.180 264 R HN 0.747 nan 8.270 nan 0.000 0.450 265 c N 4.160 122.236 118.600 -0.874 0.000 2.441 265 c HA 0.703 5.273 4.570 0.000 0.000 0.318 265 c C -1.227 172.559 174.090 -0.505 0.000 1.222 265 c CA -0.577 55.328 56.329 -0.707 0.000 1.474 265 c CB 0.990 43.136 42.510 -0.608 0.000 2.125 265 c HN 0.763 nan 8.230 nan 0.000 0.479 266 M N 5.713 124.992 119.600 -0.536 0.000 2.393 266 M HA 0.577 5.057 4.480 0.000 0.000 0.316 266 M C -0.459 175.741 176.300 -0.167 0.000 1.087 266 M CA 0.005 55.065 55.300 -0.401 0.000 0.937 266 M CB 1.893 34.053 32.600 -0.733 0.000 1.668 266 M HN 0.863 nan 8.290 nan 0.000 0.438 267 D N -0.225 120.145 120.400 -0.050 0.000 2.867 267 D HA 0.417 5.057 4.640 0.000 0.000 0.308 267 D C -0.553 175.796 176.300 0.082 0.000 1.202 267 D CA -0.692 53.321 54.000 0.021 0.000 1.035 267 D CB 0.225 41.028 40.800 0.005 0.000 1.427 267 D HN 0.482 nan 8.370 nan 0.000 0.570 268 N N -1.309 117.466 118.700 0.126 0.000 2.725 268 N HA -0.149 4.591 4.740 0.000 0.000 0.251 268 N C -1.405 174.239 175.510 0.224 0.000 1.031 268 N CA 0.475 53.642 53.050 0.196 0.000 0.720 268 N CB -1.302 37.249 38.487 0.107 0.000 0.930 268 N HN 0.475 nan 8.380 nan 0.000 0.543 269 L N 0.322 121.639 121.223 0.156 0.000 2.385 269 L HA 0.473 4.813 4.340 0.000 0.000 0.273 269 L C 0.805 177.446 176.870 -0.383 0.000 0.990 269 L CA -0.862 53.986 54.840 0.012 0.000 0.821 269 L CB 1.869 43.993 42.059 0.109 0.000 1.279 269 L HN 0.285 nan 8.230 nan 0.000 0.412 270 S N 2.269 117.730 115.700 -0.398 0.000 2.634 270 S HA 0.247 4.717 4.470 0.000 0.000 0.261 270 S C 1.137 175.630 174.600 -0.178 0.000 1.271 270 S CA -0.486 57.417 58.200 -0.496 0.000 0.985 270 S CB 1.271 64.348 63.200 -0.205 0.000 0.968 270 S HN 0.789 nan 8.310 nan 0.000 0.568 271 R N 0.536 120.966 120.500 -0.116 0.000 2.113 271 R HA -0.203 4.138 4.340 0.000 0.000 0.244 271 R C 0.989 177.321 176.300 0.054 0.000 1.142 271 R CA 2.409 58.517 56.100 0.014 0.000 0.953 271 R CB -0.886 29.416 30.300 0.003 0.000 0.860 271 R HN 0.763 nan 8.270 nan 0.000 0.438 272 D N 0.165 120.571 120.400 0.010 0.000 2.144 272 D HA -0.126 4.515 4.640 0.000 0.000 0.200 272 D C 2.117 178.421 176.300 0.008 0.000 0.978 272 D CA 1.151 55.154 54.000 0.005 0.000 0.833 272 D CB -0.212 40.588 40.800 -0.000 0.000 0.961 272 D HN 0.450 nan 8.370 nan 0.000 0.470 273 Q N -0.577 119.237 119.800 0.024 0.000 2.079 273 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 273 Q C 1.993 178.031 176.000 0.064 0.000 0.974 273 Q CA 0.719 56.547 55.803 0.042 0.000 0.840 273 Q CB -0.194 28.578 28.738 0.057 0.000 0.898 273 Q HN 0.256 nan 8.270 nan 0.000 0.430 274 F N 1.422 121.314 119.950 -0.096 0.000 2.102 274 F HA -0.176 4.351 4.527 0.000 0.000 0.298 274 F C 1.670 177.358 175.800 -0.187 0.000 1.105 274 F CA 1.344 59.238 58.000 -0.178 0.000 1.239 274 F CB -0.294 38.579 39.000 -0.211 0.000 0.991 274 F HN -0.045 nan 8.300 nan 0.000 0.474 275 L N -0.252 120.801 121.223 -0.283 0.000 2.201 275 L HA -0.175 4.165 4.340 0.000 0.000 0.212 275 L C 1.911 178.645 176.870 -0.226 0.000 1.105 275 L CA 1.183 55.831 54.840 -0.322 0.000 0.775 275 L CB -0.644 41.331 42.059 -0.141 0.000 0.913 275 L HN 0.267 nan 8.230 nan 0.000 0.440 276 Q N -0.780 118.934 119.800 -0.144 0.000 2.247 276 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 276 Q C 0.222 176.173 176.000 -0.081 0.000 0.872 276 Q CA -0.341 55.405 55.803 -0.094 0.000 0.951 276 Q CB 0.532 29.241 28.738 -0.047 0.000 1.099 276 Q HN 0.203 nan 8.270 nan 0.000 0.501 277 R N 1.632 122.059 120.500 -0.121 0.000 2.570 277 R HA 0.136 4.476 4.340 0.000 0.000 0.277 277 R C 0.598 176.871 176.300 -0.045 0.000 1.039 277 R CA 0.358 56.422 56.100 -0.060 0.000 1.065 277 R CB 0.241 30.476 30.300 -0.107 0.000 0.964 277 R HN 0.294 nan 8.270 nan 0.000 0.428 278 S N 0.000 115.708 115.700 0.014 0.000 2.498 278 S HA 0.000 4.470 4.470 0.000 0.000 0.327 278 S CA 0.000 58.211 58.200 0.018 0.000 1.107 278 S CB 0.000 63.223 63.200 0.038 0.000 0.593 278 S HN 0.000 nan 8.310 nan 0.000 0.517