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 2z0l_1_G DATA FIRST_RESID 2 DATA SEQUENCE ETTQTLRFKT KALAVLSKCY DHAQTHLKGG VLQVNLLSVN YGGPRLAAVA DATA SEQUENCE NAGTAGLISF EVSPDAVAEW QNHQSPEEAP AAVSFRNLAY GRTCVLGKEL DATA SEQUENCE FGSAVEQASL QFYKRPQGGS RPEFVKLTXE YDDKVSKSHH TCALXPYXPP DATA SEQUENCE ASDRLRNEQX IGQVLLXPKT ASSLQKWARQ QGSGGVKVTL NPDLYVTTYT DATA SEQUENCE SGEACLTLDY KPLSVGPYEA FTGPVAKAQD VGAVEAHVVC SVAADSLAAA DATA SEQUENCE LSLCRIPAVS VPILRFYRSG IIAVVAGLLT SAGDLPLDLS VILFNHAS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.678 176.600 0.130 0.000 1.382 2 E CA 0.000 56.424 56.400 0.040 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 T N 2.928 117.524 114.554 0.070 0.000 2.799 3 T HA 0.085 4.435 4.350 0.000 0.000 0.296 3 T C 1.319 176.134 174.700 0.193 0.000 0.947 3 T CA 0.698 62.893 62.100 0.158 0.000 1.141 3 T CB 0.863 69.762 68.868 0.051 0.000 0.891 3 T HN 0.610 nan 8.240 nan 0.000 0.533 4 T N 1.360 116.067 114.554 0.255 0.000 3.021 4 T HA 0.217 4.567 4.350 0.000 0.000 0.245 4 T C 0.449 175.228 174.700 0.132 0.000 1.028 4 T CA 0.085 62.304 62.100 0.198 0.000 1.139 4 T CB 0.275 69.235 68.868 0.154 0.000 0.884 4 T HN 0.418 nan 8.240 nan 0.000 0.457 5 Q N 0.085 119.965 119.800 0.134 0.000 2.456 5 Q HA 0.710 5.050 4.340 0.000 0.000 0.283 5 Q C -1.542 174.459 176.000 0.002 0.000 1.084 5 Q CA -0.448 55.274 55.803 -0.136 0.000 0.801 5 Q CB 2.632 31.266 28.738 -0.173 0.000 1.434 5 Q HN 0.184 nan 8.270 nan 0.000 0.419 6 T N 1.474 115.860 114.554 -0.281 0.000 2.937 6 T HA 0.622 4.972 4.350 0.000 0.000 0.297 6 T C -1.765 172.928 174.700 -0.012 0.000 0.991 6 T CA -0.445 61.614 62.100 -0.068 0.000 0.990 6 T CB 0.733 69.569 68.868 -0.054 0.000 0.991 6 T HN 0.370 nan 8.240 nan 0.000 0.440 7 L N 3.745 125.069 121.223 0.169 0.000 2.381 7 L HA 0.736 5.076 4.340 0.000 0.000 0.274 7 L C -0.657 176.210 176.870 -0.005 0.000 0.988 7 L CA -0.543 54.406 54.840 0.182 0.000 0.824 7 L CB 1.453 43.706 42.059 0.323 0.000 1.263 7 L HN 0.593 nan 8.230 nan 0.000 0.410 8 R N 4.556 124.986 120.500 -0.116 0.000 2.500 8 R HA 0.469 4.809 4.340 0.000 0.000 0.299 8 R C -1.447 174.758 176.300 -0.158 0.000 1.038 8 R CA -0.499 55.555 56.100 -0.078 0.000 0.903 8 R CB 0.801 31.096 30.300 -0.008 0.000 1.177 8 R HN 0.530 nan 8.270 nan 0.000 0.455 9 F N 2.400 122.374 119.950 0.040 0.000 2.406 9 F HA 0.302 4.829 4.527 0.000 0.000 0.327 9 F C 1.201 177.012 175.800 0.019 0.000 1.153 9 F CA 0.017 58.034 58.000 0.030 0.000 1.218 9 F CB 0.630 39.636 39.000 0.009 0.000 1.215 9 F HN 0.216 nan 8.300 nan 0.000 0.570 10 K N 0.113 120.644 120.400 0.219 0.000 2.230 10 K HA 0.136 4.456 4.320 0.000 0.000 0.253 10 K C -0.119 176.545 176.600 0.108 0.000 1.008 10 K CA -0.339 56.023 56.287 0.126 0.000 0.910 10 K CB 0.196 32.759 32.500 0.105 0.000 0.994 10 K HN 0.538 nan 8.250 nan 0.000 0.495 11 T N 3.728 118.323 114.554 0.069 0.000 2.831 11 T HA -0.035 4.315 4.350 0.000 0.000 0.291 11 T C 0.353 175.080 174.700 0.045 0.000 0.981 11 T CA 0.335 62.464 62.100 0.048 0.000 1.174 11 T CB 0.073 68.963 68.868 0.038 0.000 0.929 11 T HN 0.502 nan 8.240 nan 0.000 0.532 12 K N 0.332 120.750 120.400 0.029 0.000 3.274 12 K HA -0.290 4.030 4.320 0.000 0.000 0.305 12 K C 1.553 178.177 176.600 0.039 0.000 1.225 12 K CA 0.866 57.168 56.287 0.025 0.000 0.904 12 K CB -1.912 30.607 32.500 0.032 0.000 1.227 12 K HN 0.792 nan 8.250 nan 0.000 0.453 13 A N 0.784 123.636 122.820 0.054 0.000 1.865 13 A HA -0.096 4.224 4.320 0.000 0.000 0.217 13 A C 2.164 179.778 177.584 0.051 0.000 1.191 13 A CA 1.703 53.785 52.037 0.075 0.000 0.623 13 A CB -0.275 18.812 19.000 0.146 0.000 0.826 13 A HN 0.300 nan 8.150 nan 0.000 0.444 14 L N -1.061 120.147 121.223 -0.025 0.000 2.509 14 L HA 0.059 4.400 4.340 0.000 0.000 0.222 14 L C 2.807 179.744 176.870 0.112 0.000 1.123 14 L CA 0.479 55.316 54.840 -0.005 0.000 0.856 14 L CB -0.420 41.418 42.059 -0.369 0.000 0.985 14 L HN 0.417 nan 8.230 nan 0.000 0.456 15 A N 0.743 123.592 122.820 0.047 0.000 1.933 15 A HA -0.147 4.173 4.320 0.000 0.000 0.218 15 A C 2.243 179.891 177.584 0.106 0.000 1.175 15 A CA 1.711 53.789 52.037 0.068 0.000 0.628 15 A CB -0.784 18.236 19.000 0.034 0.000 0.814 15 A HN 0.296 nan 8.150 nan 0.000 0.444 16 V N -2.192 117.780 119.914 0.095 0.000 3.186 16 V HA -0.051 4.069 4.120 0.000 0.000 0.270 16 V C 1.577 177.737 176.094 0.110 0.000 1.149 16 V CA 1.607 63.959 62.300 0.087 0.000 1.160 16 V CB -0.964 30.898 31.823 0.066 0.000 0.758 16 V HN 0.460 nan 8.190 nan 0.000 0.516 17 L N 0.112 121.440 121.223 0.174 0.000 2.640 17 L HA 0.205 4.545 4.340 0.000 0.000 0.230 17 L C 2.514 179.527 176.870 0.239 0.000 1.123 17 L CA 0.709 55.673 54.840 0.207 0.000 0.900 17 L CB -0.146 42.072 42.059 0.264 0.000 1.146 17 L HN 0.364 nan 8.230 nan 0.000 0.484 18 S N 1.234 117.060 115.700 0.210 0.000 2.372 18 S HA -0.259 4.211 4.470 0.000 0.000 0.227 18 S C 1.962 176.666 174.600 0.172 0.000 1.044 18 S CA 1.845 60.160 58.200 0.192 0.000 1.050 18 S CB 0.054 63.335 63.200 0.136 0.000 0.901 18 S HN 0.449 nan 8.310 nan 0.000 0.447 19 K N -0.498 119.982 120.400 0.133 0.000 2.228 19 K HA 0.071 4.391 4.320 0.000 0.000 0.202 19 K C 2.372 179.047 176.600 0.125 0.000 1.051 19 K CA 0.976 57.329 56.287 0.111 0.000 0.960 19 K CB -0.270 32.273 32.500 0.072 0.000 0.743 19 K HN 0.435 nan 8.250 nan 0.000 0.458 20 C N 0.116 119.507 119.300 0.151 0.000 2.453 20 C HA -0.122 4.338 4.460 0.000 0.000 0.277 20 C C 2.447 177.536 174.990 0.165 0.000 1.262 20 C CA 0.347 59.488 59.018 0.205 0.000 1.718 20 C CB -0.740 27.158 27.740 0.264 0.000 2.031 20 C HN 0.465 nan 8.230 nan 0.000 0.480 21 Y N 2.193 122.452 120.300 -0.069 0.000 2.145 21 Y HA -0.199 4.352 4.550 0.000 0.000 0.286 21 Y C 2.227 177.998 175.900 -0.216 0.000 1.145 21 Y CA 2.076 59.881 58.100 -0.491 0.000 1.148 21 Y CB -0.484 37.678 38.460 -0.496 0.000 0.981 21 Y HN 0.314 nan 8.280 nan 0.000 0.507 22 D N -0.902 119.556 120.400 0.097 0.000 2.133 22 D HA -0.274 4.366 4.640 0.000 0.000 0.192 22 D C 1.980 178.270 176.300 -0.017 0.000 1.001 22 D CA 2.087 56.132 54.000 0.074 0.000 0.844 22 D CB -0.686 40.181 40.800 0.111 0.000 0.944 22 D HN 0.535 nan 8.370 nan 0.000 0.447 23 H N -0.051 118.974 119.070 -0.074 0.000 2.457 23 H HA 0.014 4.570 4.556 0.000 0.000 0.297 23 H C 1.263 176.525 175.328 -0.110 0.000 1.092 23 H CA 1.830 57.839 56.048 -0.067 0.000 1.309 23 H CB 0.117 29.860 29.762 -0.032 0.000 1.382 23 H HN 0.104 nan 8.280 nan 0.000 0.535 24 A N 0.150 122.803 122.820 -0.278 0.000 2.469 24 A HA 0.071 4.391 4.320 0.000 0.000 0.245 24 A C 2.078 179.395 177.584 -0.445 0.000 1.221 24 A CA 0.201 52.030 52.037 -0.346 0.000 0.946 24 A CB -0.153 18.669 19.000 -0.298 0.000 1.049 24 A HN 0.679 nan 8.150 nan 0.000 0.529 25 Q N 0.161 119.644 119.800 -0.529 0.000 2.133 25 Q HA -0.234 4.106 4.340 0.000 0.000 0.208 25 Q C 1.549 177.413 176.000 -0.227 0.000 0.991 25 Q CA 2.342 57.875 55.803 -0.451 0.000 0.867 25 Q CB -1.422 27.225 28.738 -0.152 0.000 0.911 25 Q HN 0.403 nan 8.270 nan 0.000 0.417 26 T N 0.244 114.685 114.554 -0.188 0.000 2.699 26 T HA -0.204 4.146 4.350 0.000 0.000 0.268 26 T C 1.298 175.857 174.700 -0.235 0.000 1.036 26 T CA 1.969 63.951 62.100 -0.196 0.000 1.147 26 T CB -0.508 68.215 68.868 -0.242 0.000 0.862 26 T HN 0.547 nan 8.240 nan 0.000 0.446 27 H N 0.361 119.325 119.070 -0.177 0.000 2.470 27 H HA 0.266 4.822 4.556 0.000 0.000 0.289 27 H C 2.064 177.311 175.328 -0.137 0.000 1.033 27 H CA 0.713 56.675 56.048 -0.143 0.000 1.331 27 H CB -0.206 29.469 29.762 -0.146 0.000 1.414 27 H HN 0.219 nan 8.280 nan 0.000 0.545 28 L N 0.157 121.326 121.223 -0.090 0.000 2.270 28 L HA -0.065 4.275 4.340 0.000 0.000 0.210 28 L C 2.386 179.238 176.870 -0.030 0.000 1.104 28 L CA 0.590 55.367 54.840 -0.104 0.000 0.804 28 L CB -0.220 41.662 42.059 -0.294 0.000 0.937 28 L HN 0.197 nan 8.230 nan 0.000 0.450 29 K N 1.116 121.497 120.400 -0.032 0.000 2.015 29 K HA -0.227 4.093 4.320 0.000 0.000 0.220 29 K C 1.707 178.312 176.600 0.008 0.000 1.055 29 K CA 1.975 58.266 56.287 0.007 0.000 0.951 29 K CB -0.480 32.011 32.500 -0.016 0.000 0.725 29 K HN 0.338 nan 8.250 nan 0.000 0.449 30 G N -0.230 108.564 108.800 -0.009 0.000 3.061 30 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 30 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 30 G C 0.509 175.412 174.900 0.006 0.000 1.175 30 G CA 0.295 45.395 45.100 -0.000 0.000 0.812 30 G HN 0.496 nan 8.290 nan 0.000 0.523 31 G N -0.985 107.818 108.800 0.006 0.000 2.582 31 G HA2 0.468 4.429 3.960 0.000 0.000 0.232 31 G HA3 0.468 4.429 3.960 0.000 0.000 0.232 31 G C -0.924 173.971 174.900 -0.008 0.000 1.458 31 G CA -0.298 44.804 45.100 0.003 0.000 1.062 31 G HN 0.251 nan 8.290 nan 0.000 0.566 32 V N -0.397 119.499 119.914 -0.031 0.000 2.925 32 V HA 0.477 4.597 4.120 0.000 0.000 0.311 32 V C -0.796 175.204 176.094 -0.157 0.000 1.104 32 V CA -0.723 61.526 62.300 -0.085 0.000 0.954 32 V CB 2.081 33.865 31.823 -0.066 0.000 1.022 32 V HN 0.499 nan 8.190 nan 0.000 0.427 33 L N 4.905 125.895 121.223 -0.388 0.000 2.275 33 L HA 0.616 4.956 4.340 0.000 0.000 0.288 33 L C -0.244 176.318 176.870 -0.514 0.000 1.046 33 L CA -0.024 54.517 54.840 -0.497 0.000 0.805 33 L CB 1.442 42.989 42.059 -0.854 0.000 1.193 33 L HN 0.685 nan 8.230 nan 0.000 0.426 34 Q N 2.687 122.388 119.800 -0.166 0.000 2.397 34 Q HA 0.603 4.943 4.340 0.000 0.000 0.275 34 Q C -1.873 174.167 176.000 0.066 0.000 1.090 34 Q CA -0.695 55.084 55.803 -0.041 0.000 0.809 34 Q CB 3.042 31.758 28.738 -0.037 0.000 1.362 34 Q HN 0.397 nan 8.270 nan 0.000 0.431 35 V N 3.486 123.453 119.914 0.087 0.000 2.444 35 V HA 0.362 4.482 4.120 0.000 0.000 0.294 35 V C -0.483 175.594 176.094 -0.028 0.000 1.022 35 V CA -0.784 61.553 62.300 0.062 0.000 0.850 35 V CB 1.498 33.378 31.823 0.095 0.000 0.992 35 V HN 0.816 nan 8.190 nan 0.000 0.426 36 N N 3.957 122.619 118.700 -0.063 0.000 2.426 36 N HA 0.428 5.168 4.740 0.000 0.000 0.275 36 N C 0.453 175.854 175.510 -0.183 0.000 1.019 36 N CA -0.661 52.339 53.050 -0.084 0.000 0.941 36 N CB 1.261 39.706 38.487 -0.070 0.000 1.123 36 N HN 0.663 nan 8.380 nan 0.000 0.486 37 L N 3.591 124.739 121.223 -0.124 0.000 2.590 37 L HA 0.117 4.457 4.340 0.000 0.000 0.227 37 L C 1.849 178.648 176.870 -0.119 0.000 1.099 37 L CA -0.066 54.680 54.840 -0.156 0.000 0.872 37 L CB 0.012 42.087 42.059 0.026 0.000 1.088 37 L HN 0.607 nan 8.230 nan 0.000 0.479 38 L N 0.374 121.557 121.223 -0.066 0.000 2.191 38 L HA -0.146 4.194 4.340 0.000 0.000 0.212 38 L C 2.698 179.513 176.870 -0.093 0.000 1.103 38 L CA 1.505 56.344 54.840 -0.002 0.000 0.769 38 L CB -0.538 41.573 42.059 0.086 0.000 0.908 38 L HN 0.407 nan 8.230 nan 0.000 0.438 39 S N -0.495 114.976 115.700 -0.382 0.000 2.461 39 S HA -0.102 4.368 4.470 0.000 0.000 0.228 39 S C 1.968 176.170 174.600 -0.663 0.000 1.005 39 S CA 0.655 58.251 58.200 -1.008 0.000 0.942 39 S CB -0.799 61.832 63.200 -0.947 0.000 0.776 39 S HN 0.316 nan 8.310 nan 0.000 0.514 40 V N 1.525 121.196 119.914 -0.404 0.000 2.358 40 V HA -0.429 3.691 4.120 0.000 0.000 0.253 40 V C 1.769 177.760 176.094 -0.171 0.000 1.105 40 V CA 2.524 64.651 62.300 -0.289 0.000 1.105 40 V CB -1.434 30.321 31.823 -0.114 0.000 0.846 40 V HN 0.570 nan 8.190 nan 0.000 0.464 41 N N -0.242 118.408 118.700 -0.084 0.000 2.356 41 N HA 0.123 4.863 4.740 0.000 0.000 0.178 41 N C 1.139 176.686 175.510 0.061 0.000 1.075 41 N CA 1.185 54.240 53.050 0.009 0.000 0.889 41 N CB 0.240 38.767 38.487 0.066 0.000 0.999 41 N HN 0.961 nan 8.380 nan 0.000 0.464 42 Y N -1.286 118.997 120.300 -0.028 0.000 2.801 42 Y HA 0.704 5.254 4.550 0.000 0.000 0.318 42 Y C 1.012 176.895 175.900 -0.029 0.000 1.073 42 Y CA -0.426 57.661 58.100 -0.021 0.000 1.360 42 Y CB 0.186 38.638 38.460 -0.014 0.000 1.220 42 Y HN -0.041 nan 8.280 nan 0.000 0.536 43 G N -1.220 107.501 108.800 -0.132 0.000 4.332 43 G HA2 0.346 4.307 3.960 0.000 0.000 0.198 43 G HA3 0.346 4.307 3.960 0.000 0.000 0.198 43 G C 0.369 175.154 174.900 -0.191 0.000 1.460 43 G CA -0.015 44.995 45.100 -0.151 0.000 0.900 43 G HN 1.317 nan 8.290 nan 0.000 0.325 44 G N -0.311 108.303 108.800 -0.310 0.000 2.315 44 G HA2 0.414 4.374 3.960 0.000 0.000 0.296 44 G HA3 0.414 4.374 3.960 0.000 0.000 0.296 44 G C -3.379 171.224 174.900 -0.495 0.000 1.289 44 G CA 0.028 44.914 45.100 -0.355 0.000 0.996 44 G HN 0.618 nan 8.290 nan 0.000 0.487 45 P HA 0.472 nan 4.420 nan 0.000 0.275 45 P C -0.599 176.486 177.300 -0.358 0.000 1.227 45 P CA 0.038 62.693 63.100 -0.743 0.000 0.781 45 P CB 0.510 31.500 31.700 -1.182 0.000 0.906 46 R N 2.407 122.761 120.500 -0.243 0.000 2.388 46 R HA 0.473 4.813 4.340 0.000 0.000 0.314 46 R C -0.758 175.562 176.300 0.034 0.000 0.959 46 R CA -1.016 55.040 56.100 -0.073 0.000 0.851 46 R CB 1.150 31.398 30.300 -0.087 0.000 1.168 46 R HN 0.398 nan 8.270 nan 0.000 0.472 47 L N 2.404 123.735 121.223 0.180 0.000 2.326 47 L HA 0.723 5.063 4.340 0.000 0.000 0.278 47 L C -0.800 176.209 176.870 0.231 0.000 1.092 47 L CA 0.194 55.193 54.840 0.265 0.000 0.810 47 L CB 1.338 43.680 42.059 0.472 0.000 1.153 47 L HN 0.809 nan 8.230 nan 0.000 0.439 48 A N 4.106 127.043 122.820 0.196 0.000 2.574 48 A HA 0.864 5.184 4.320 0.000 0.000 0.297 48 A C -1.217 176.474 177.584 0.179 0.000 1.062 48 A CA -0.252 51.907 52.037 0.203 0.000 0.686 48 A CB 1.307 20.375 19.000 0.114 0.000 1.285 48 A HN 1.138 nan 8.150 nan 0.000 0.403 49 A N 0.747 123.714 122.820 0.246 0.000 2.260 49 A HA 0.652 4.972 4.320 0.000 0.000 0.314 49 A C -0.359 177.287 177.584 0.103 0.000 1.257 49 A CA -0.334 51.796 52.037 0.155 0.000 0.871 49 A CB 0.562 19.676 19.000 0.190 0.000 1.166 49 A HN 2.157 nan 8.150 nan 0.000 0.522 50 V N 2.397 122.336 119.914 0.041 0.000 2.540 50 V HA 0.906 5.027 4.120 0.000 0.000 0.302 50 V C -0.153 175.950 176.094 0.015 0.000 1.035 50 V CA 0.336 62.655 62.300 0.031 0.000 0.873 50 V CB 1.189 33.025 31.823 0.021 0.000 0.992 50 V HN 1.764 nan 8.190 nan 0.000 0.428 51 A N 5.134 127.966 122.820 0.021 0.000 2.583 51 A HA 0.761 5.081 4.320 0.000 0.000 0.289 51 A C -0.853 176.753 177.584 0.037 0.000 1.151 51 A CA -0.987 51.063 52.037 0.022 0.000 0.695 51 A CB 1.519 20.530 19.000 0.018 0.000 1.290 51 A HN 0.779 nan 8.150 nan 0.000 0.419 52 N N 0.080 118.807 118.700 0.045 0.000 2.513 52 N HA 0.609 5.349 4.740 0.000 0.000 0.274 52 N C -0.479 175.075 175.510 0.073 0.000 1.189 52 N CA 0.413 53.499 53.050 0.060 0.000 0.975 52 N CB 1.637 40.155 38.487 0.053 0.000 1.157 52 N HN 0.947 nan 8.380 nan 0.000 0.465 53 A N 0.283 123.137 122.820 0.056 0.000 2.375 53 A HA 0.710 5.030 4.320 0.000 0.000 0.295 53 A C 0.498 178.099 177.584 0.029 0.000 1.066 53 A CA 0.019 52.080 52.037 0.040 0.000 0.722 53 A CB 0.580 19.527 19.000 -0.088 0.000 1.206 53 A HN 0.864 nan 8.150 nan 0.000 0.435 54 G N 1.451 110.280 108.800 0.047 0.000 2.752 54 G HA2 -0.063 3.897 3.960 0.000 0.000 0.234 54 G HA3 -0.063 3.897 3.960 0.000 0.000 0.234 54 G C 0.845 175.747 174.900 0.003 0.000 1.367 54 G CA 0.702 45.807 45.100 0.008 0.000 0.879 54 G HN 2.152 nan 8.290 nan 0.000 0.563 55 T N -2.786 111.747 114.554 -0.034 0.000 3.148 55 T HA 0.536 4.886 4.350 0.000 0.000 0.253 55 T C 1.143 175.848 174.700 0.009 0.000 1.134 55 T CA 1.507 63.596 62.100 -0.018 0.000 1.051 55 T CB 0.292 69.141 68.868 -0.033 0.000 0.959 55 T HN 2.298 nan 8.240 nan 0.000 0.525 56 A N 0.046 122.876 122.820 0.015 0.000 3.339 56 A HA 0.714 5.034 4.320 0.000 0.000 0.219 56 A C 0.283 178.002 177.584 0.226 0.000 0.974 56 A CA -0.354 51.768 52.037 0.142 0.000 1.050 56 A CB 0.147 19.220 19.000 0.121 0.000 1.271 56 A HN 0.662 nan 8.150 nan 0.000 0.565 57 G N -0.490 108.420 108.800 0.183 0.000 2.660 57 G HA2 0.622 4.582 3.960 0.000 0.000 0.294 57 G HA3 0.622 4.582 3.960 0.000 0.000 0.294 57 G C -1.835 173.153 174.900 0.146 0.000 1.369 57 G CA -0.668 44.482 45.100 0.084 0.000 0.912 57 G HN 0.692 nan 8.290 nan 0.000 0.479 58 L N 1.536 122.788 121.223 0.048 0.000 2.406 58 L HA 0.599 4.939 4.340 0.000 0.000 0.270 58 L C -0.488 176.374 176.870 -0.012 0.000 0.982 58 L CA -0.674 54.225 54.840 0.097 0.000 0.843 58 L CB 1.222 43.440 42.059 0.264 0.000 1.225 58 L HN 0.463 nan 8.230 nan 0.000 0.412 59 I N 2.936 123.501 120.570 -0.008 0.000 2.428 59 I HA 0.369 4.539 4.170 0.000 0.000 0.289 59 I C 0.329 176.451 176.117 0.009 0.000 1.019 59 I CA -0.120 61.163 61.300 -0.027 0.000 1.351 59 I CB 1.476 39.453 38.000 -0.038 0.000 1.412 59 I HN 0.612 nan 8.210 nan 0.000 0.513 60 S N 6.448 122.154 115.700 0.010 0.000 2.746 60 S HA 0.362 4.832 4.470 0.000 0.000 0.273 60 S C -0.797 173.833 174.600 0.050 0.000 1.172 60 S CA -0.523 57.697 58.200 0.033 0.000 1.116 60 S CB 0.220 63.422 63.200 0.003 0.000 1.057 60 S HN 0.421 nan 8.310 nan 0.000 0.483 61 F N 4.531 124.446 119.950 -0.058 0.000 2.451 61 F HA 0.416 4.943 4.527 0.000 0.000 0.356 61 F C 0.526 176.305 175.800 -0.035 0.000 1.178 61 F CA -0.290 57.660 58.000 -0.084 0.000 1.210 61 F CB 0.159 39.079 39.000 -0.132 0.000 1.504 61 F HN 0.516 nan 8.300 nan 0.000 0.598 62 E N 3.404 123.507 120.200 -0.162 0.000 2.249 62 E HA 0.296 4.646 4.350 0.000 0.000 0.280 62 E C -0.827 175.702 176.600 -0.119 0.000 1.016 62 E CA -0.682 55.675 56.400 -0.073 0.000 0.830 62 E CB 2.205 31.873 29.700 -0.053 0.000 1.081 62 E HN 0.214 nan 8.360 nan 0.000 0.395 63 V N 2.790 122.730 119.914 0.044 0.000 2.407 63 V HA 0.054 4.174 4.120 0.000 0.000 0.278 63 V C 0.526 176.663 176.094 0.071 0.000 1.037 63 V CA -0.375 61.975 62.300 0.083 0.000 0.900 63 V CB 1.400 33.359 31.823 0.227 0.000 0.983 63 V HN 0.608 nan 8.190 nan 0.000 0.459 64 S N 5.958 121.677 115.700 0.032 0.000 2.560 64 S HA 0.167 4.637 4.470 0.000 0.000 0.284 64 S C -1.292 173.340 174.600 0.053 0.000 1.327 64 S CA -0.773 57.439 58.200 0.021 0.000 1.055 64 S CB 1.003 64.206 63.200 0.006 0.000 0.868 64 S HN 0.616 nan 8.310 nan 0.000 0.506 65 P HA -0.127 nan 4.420 nan 0.000 0.218 65 P C 0.871 178.178 177.300 0.011 0.000 1.146 65 P CA 1.088 64.177 63.100 -0.019 0.000 0.813 65 P CB -0.059 31.590 31.700 -0.084 0.000 0.778 66 D N -0.509 119.906 120.400 0.026 0.000 2.351 66 D HA -0.104 4.536 4.640 0.000 0.000 0.216 66 D C 1.313 177.654 176.300 0.069 0.000 0.968 66 D CA 0.874 54.895 54.000 0.035 0.000 0.899 66 D CB -0.732 40.086 40.800 0.030 0.000 0.907 66 D HN 0.140 nan 8.370 nan 0.000 0.514 67 A N 0.413 123.304 122.820 0.118 0.000 2.307 67 A HA 0.302 4.622 4.320 0.000 0.000 0.218 67 A C 0.740 178.481 177.584 0.261 0.000 1.228 67 A CA -0.333 51.824 52.037 0.199 0.000 0.857 67 A CB 0.148 19.297 19.000 0.250 0.000 0.897 67 A HN 0.114 nan 8.150 nan 0.000 0.495 68 V N -0.124 119.850 119.914 0.100 0.000 2.509 68 V HA 0.445 4.565 4.120 0.000 0.000 0.284 68 V C 1.246 177.329 176.094 -0.018 0.000 1.047 68 V CA 0.393 62.656 62.300 -0.061 0.000 0.952 68 V CB 1.177 32.916 31.823 -0.140 0.000 0.988 68 V HN 0.405 nan 8.190 nan 0.000 0.469 69 A N 3.836 126.634 122.820 -0.037 0.000 1.993 69 A HA 0.350 4.670 4.320 0.000 0.000 0.207 69 A C 0.701 178.290 177.584 0.008 0.000 1.224 69 A CA 0.408 52.450 52.037 0.008 0.000 0.749 69 A CB 0.253 19.270 19.000 0.028 0.000 0.884 69 A HN 0.807 nan 8.150 nan 0.000 0.467 70 E N -1.396 118.802 120.200 -0.003 0.000 2.354 70 E HA 0.385 4.735 4.350 0.000 0.000 0.283 70 E C -2.058 174.602 176.600 0.101 0.000 0.938 70 E CA -0.752 55.671 56.400 0.038 0.000 0.777 70 E CB 1.316 31.026 29.700 0.017 0.000 1.222 70 E HN 0.387 nan 8.360 nan 0.000 0.423 71 W N 5.939 127.181 121.300 -0.096 0.000 2.968 71 W HA 0.424 5.084 4.660 0.000 0.000 0.337 71 W C -1.915 174.541 176.519 -0.105 0.000 1.060 71 W CA -0.352 56.930 57.345 -0.104 0.000 1.240 71 W CB 1.737 31.125 29.460 -0.119 0.000 1.370 71 W HN 0.598 nan 8.180 nan 0.000 0.459 72 Q N 4.316 123.569 119.800 -0.912 0.000 2.340 72 Q HA 0.258 4.598 4.340 0.000 0.000 0.268 72 Q C -0.697 174.463 176.000 -1.401 0.000 1.031 72 Q CA -0.776 54.443 55.803 -0.972 0.000 0.804 72 Q CB 2.759 31.095 28.738 -0.670 0.000 1.286 72 Q HN 0.295 nan 8.270 nan 0.000 0.448 73 N N 1.156 119.217 118.700 -1.065 0.000 2.443 73 N HA 0.195 4.935 4.740 0.000 0.000 0.269 73 N C -0.713 174.470 175.510 -0.544 0.000 0.985 73 N CA -0.112 52.494 53.050 -0.741 0.000 0.921 73 N CB 0.760 39.060 38.487 -0.311 0.000 1.195 73 N HN 0.634 nan 8.380 nan 0.000 0.492 74 H N 0.510 119.479 119.070 -0.168 0.000 2.551 74 H HA 0.234 4.790 4.556 0.000 0.000 0.271 74 H C -0.025 175.274 175.328 -0.049 0.000 0.984 74 H CA 0.045 56.038 56.048 -0.092 0.000 1.164 74 H CB 0.837 30.556 29.762 -0.072 0.000 1.437 74 H HN 0.421 nan 8.280 nan 0.000 0.550 75 Q N 0.820 120.635 119.800 0.024 0.000 2.215 75 Q HA 0.287 4.627 4.340 0.000 0.000 0.256 75 Q C 0.019 176.027 176.000 0.014 0.000 0.972 75 Q CA -0.857 54.963 55.803 0.028 0.000 0.889 75 Q CB 1.873 30.624 28.738 0.023 0.000 1.281 75 Q HN 0.285 nan 8.270 nan 0.000 0.456 76 S N 0.408 116.118 115.700 0.016 0.000 2.572 76 S HA 0.095 4.565 4.470 0.000 0.000 0.279 76 S C -1.988 172.620 174.600 0.013 0.000 1.341 76 S CA -1.031 57.177 58.200 0.013 0.000 1.043 76 S CB 0.632 63.839 63.200 0.011 0.000 0.887 76 S HN 0.371 nan 8.310 nan 0.000 0.516 77 P HA -0.145 nan 4.420 nan 0.000 0.218 77 P C 0.919 178.227 177.300 0.014 0.000 1.146 77 P CA 1.402 64.516 63.100 0.024 0.000 0.813 77 P CB -0.029 31.687 31.700 0.028 0.000 0.778 78 E N -0.686 119.518 120.200 0.007 0.000 2.216 78 E HA -0.147 4.203 4.350 0.000 0.000 0.192 78 E C 1.956 178.548 176.600 -0.013 0.000 0.988 78 E CA 0.667 57.065 56.400 -0.002 0.000 0.834 78 E CB -0.251 29.448 29.700 -0.001 0.000 0.772 78 E HN 0.427 nan 8.360 nan 0.000 0.479 79 E N 1.152 121.346 120.200 -0.009 0.000 2.201 79 E HA 0.099 4.449 4.350 0.000 0.000 0.193 79 E C 0.499 177.085 176.600 -0.023 0.000 0.957 79 E CA 0.120 56.510 56.400 -0.017 0.000 0.858 79 E CB 0.246 29.943 29.700 -0.005 0.000 0.816 79 E HN 0.129 nan 8.360 nan 0.000 0.475 80 A N 2.510 125.326 122.820 -0.007 0.000 2.555 80 A HA 0.131 4.451 4.320 0.000 0.000 0.233 80 A C -2.226 175.343 177.584 -0.025 0.000 1.060 80 A CA -0.754 51.282 52.037 -0.002 0.000 0.759 80 A CB -0.230 18.786 19.000 0.026 0.000 0.995 80 A HN 0.126 nan 8.150 nan 0.000 0.506 81 P HA 0.395 nan 4.420 nan 0.000 0.277 81 P C 0.687 177.991 177.300 0.007 0.000 1.271 81 P CA 0.319 63.381 63.100 -0.063 0.000 0.795 81 P CB 0.802 32.499 31.700 -0.004 0.000 1.101 82 A N -0.068 122.783 122.820 0.051 0.000 1.975 82 A HA 0.462 4.782 4.320 0.000 0.000 0.215 82 A C 0.857 178.528 177.584 0.146 0.000 1.170 82 A CA 1.578 53.688 52.037 0.123 0.000 0.656 82 A CB -0.679 18.438 19.000 0.195 0.000 0.821 82 A HN 0.638 nan 8.150 nan 0.000 0.449 83 A N -1.356 121.609 122.820 0.242 0.000 2.605 83 A HA 0.564 4.884 4.320 0.000 0.000 0.294 83 A C -0.857 176.804 177.584 0.128 0.000 1.062 83 A CA 0.069 52.179 52.037 0.123 0.000 0.682 83 A CB 0.695 19.737 19.000 0.070 0.000 1.278 83 A HN 1.245 nan 8.150 nan 0.000 0.410 84 V N -0.544 119.378 119.914 0.014 0.000 2.769 84 V HA 0.993 5.113 4.120 0.000 0.000 0.312 84 V C -0.160 176.009 176.094 0.125 0.000 1.061 84 V CA -0.111 62.210 62.300 0.034 0.000 0.931 84 V CB 1.214 32.917 31.823 -0.200 0.000 1.010 84 V HN 1.881 nan 8.190 nan 0.000 0.433 85 S N 2.875 118.697 115.700 0.203 0.000 2.550 85 S HA 0.940 5.410 4.470 0.000 0.000 0.270 85 S C -1.054 173.740 174.600 0.323 0.000 1.145 85 S CA -0.756 57.549 58.200 0.175 0.000 0.852 85 S CB 1.903 65.108 63.200 0.008 0.000 1.119 85 S HN 1.855 nan 8.310 nan 0.000 0.465 86 F N -1.319 118.697 119.950 0.109 0.000 2.631 86 F HA 0.687 5.214 4.527 0.000 0.000 0.308 86 F C -0.229 175.618 175.800 0.079 0.000 1.097 86 F CA -1.480 56.574 58.000 0.091 0.000 0.952 86 F CB 1.175 40.239 39.000 0.107 0.000 1.307 86 F HN 0.586 nan 8.300 nan 0.000 0.450 87 R N 1.648 122.272 120.500 0.207 0.000 2.583 87 R HA -0.046 4.294 4.340 0.000 0.000 0.274 87 R C 0.679 177.040 176.300 0.101 0.000 0.998 87 R CA 0.193 56.360 56.100 0.112 0.000 1.081 87 R CB 0.215 30.597 30.300 0.136 0.000 0.940 87 R HN 0.832 nan 8.270 nan 0.000 0.413 88 N N 1.852 120.564 118.700 0.021 0.000 2.309 88 N HA -0.121 4.619 4.740 0.000 0.000 0.182 88 N C 0.001 175.552 175.510 0.068 0.000 1.018 88 N CA 0.797 53.861 53.050 0.024 0.000 0.876 88 N CB 0.137 38.639 38.487 0.025 0.000 0.972 88 N HN 0.348 nan 8.380 nan 0.000 0.434 89 L N 1.428 122.693 121.223 0.069 0.000 2.270 89 L HA 0.550 4.890 4.340 0.000 0.000 0.286 89 L C -0.140 176.784 176.870 0.090 0.000 1.059 89 L CA -0.750 54.126 54.840 0.060 0.000 0.839 89 L CB -0.063 42.022 42.059 0.043 0.000 1.221 89 L HN 0.139 nan 8.230 nan 0.000 0.431 90 A N 4.233 127.106 122.820 0.089 0.000 2.583 90 A HA -0.031 4.289 4.320 0.000 0.000 0.231 90 A C -0.294 177.371 177.584 0.135 0.000 1.065 90 A CA 0.050 52.164 52.037 0.128 0.000 0.760 90 A CB -0.360 18.690 19.000 0.083 0.000 1.001 90 A HN 0.732 nan 8.150 nan 0.000 0.509 91 Y N 1.589 121.938 120.300 0.080 0.000 2.810 91 Y HA 0.252 4.802 4.550 0.000 0.000 0.332 91 Y C 1.540 177.475 175.900 0.058 0.000 1.243 91 Y CA 1.226 59.367 58.100 0.069 0.000 1.537 91 Y CB -0.072 38.432 38.460 0.074 0.000 1.265 91 Y HN 1.641 nan 8.280 nan 0.000 0.572 92 G N 5.486 113.832 108.800 -0.757 0.000 2.916 92 G HA2 -0.431 3.529 3.960 0.000 0.000 0.234 92 G HA3 -0.431 3.529 3.960 0.000 0.000 0.234 92 G C 1.115 175.839 174.900 -0.293 0.000 1.147 92 G CA 0.881 45.561 45.100 -0.699 0.000 0.788 92 G HN 0.821 nan 8.290 nan 0.000 0.536 93 R N -0.346 120.035 120.500 -0.198 0.000 3.011 93 R HA 0.298 4.638 4.340 0.000 0.000 0.283 93 R C 1.451 177.724 176.300 -0.046 0.000 0.990 93 R CA 1.171 57.227 56.100 -0.073 0.000 1.178 93 R CB -0.106 30.192 30.300 -0.003 0.000 1.136 93 R HN 0.328 nan 8.270 nan 0.000 0.500 94 T N -1.386 113.158 114.554 -0.017 0.000 2.964 94 T HA -0.003 4.347 4.350 0.000 0.000 0.250 94 T C 0.476 175.176 174.700 0.001 0.000 0.982 94 T CA -0.204 61.891 62.100 -0.010 0.000 0.959 94 T CB 0.311 69.175 68.868 -0.007 0.000 1.141 94 T HN 0.619 nan 8.240 nan 0.000 0.494 95 C N 4.829 124.133 119.300 0.007 0.000 2.677 95 C HA 0.353 4.813 4.460 0.000 0.000 0.398 95 C C 0.567 175.535 174.990 -0.036 0.000 1.378 95 C CA -0.647 58.367 59.018 -0.006 0.000 1.543 95 C CB -1.928 25.818 27.740 0.011 0.000 2.356 95 C HN 0.268 nan 8.230 nan 0.000 0.609 96 V N 9.889 129.792 119.914 -0.019 0.000 2.405 96 V HA 0.036 4.156 4.120 0.000 0.000 0.264 96 V C 1.355 177.419 176.094 -0.050 0.000 1.048 96 V CA 0.209 62.505 62.300 -0.006 0.000 0.966 96 V CB 0.892 32.737 31.823 0.037 0.000 1.015 96 V HN 0.941 nan 8.190 nan 0.000 0.477 97 L N 4.331 125.519 121.223 -0.059 0.000 2.021 97 L HA -0.173 4.167 4.340 0.000 0.000 0.215 97 L C 2.539 179.342 176.870 -0.112 0.000 1.074 97 L CA 2.175 56.960 54.840 -0.093 0.000 0.760 97 L CB -0.656 41.427 42.059 0.039 0.000 0.889 97 L HN 0.833 nan 8.230 nan 0.000 0.433 98 G N -0.409 108.342 108.800 -0.082 0.000 2.450 98 G HA2 -0.325 3.635 3.960 0.000 0.000 0.220 98 G HA3 -0.325 3.635 3.960 0.000 0.000 0.220 98 G C 1.630 176.117 174.900 -0.687 0.000 1.130 98 G CA 1.018 45.982 45.100 -0.227 0.000 0.760 98 G HN 0.202 nan 8.290 nan 0.000 0.557 99 K N 0.834 120.956 120.400 -0.463 0.000 2.002 99 K HA -0.056 4.264 4.320 0.000 0.000 0.209 99 K C 2.470 178.949 176.600 -0.203 0.000 1.048 99 K CA 1.418 57.501 56.287 -0.340 0.000 0.930 99 K CB -0.207 32.270 32.500 -0.039 0.000 0.714 99 K HN 0.243 nan 8.250 nan 0.000 0.438 100 E N 0.511 120.633 120.200 -0.131 0.000 2.072 100 E HA -0.171 4.179 4.350 0.000 0.000 0.191 100 E C 2.152 178.678 176.600 -0.123 0.000 0.985 100 E CA 0.844 57.218 56.400 -0.045 0.000 0.801 100 E CB -0.360 29.347 29.700 0.012 0.000 0.750 100 E HN 0.338 nan 8.360 nan 0.000 0.452 101 L N -0.092 120.987 121.223 -0.240 0.000 2.042 101 L HA -0.125 4.215 4.340 0.000 0.000 0.210 101 L C 1.309 177.833 176.870 -0.577 0.000 1.076 101 L CA 1.199 55.795 54.840 -0.407 0.000 0.749 101 L CB -0.060 41.702 42.059 -0.495 0.000 0.893 101 L HN 0.024 nan 8.230 nan 0.000 0.432 102 F N -0.029 119.736 119.950 -0.309 0.000 2.798 102 F HA 0.249 4.776 4.527 0.000 0.000 0.291 102 F C 1.332 177.053 175.800 -0.132 0.000 1.174 102 F CA -0.427 57.438 58.000 -0.225 0.000 1.392 102 F CB -0.276 38.568 39.000 -0.261 0.000 0.966 102 F HN -0.044 nan 8.300 nan 0.000 0.509 103 G N 0.125 108.911 108.800 -0.024 0.000 2.491 103 G HA2 0.183 4.143 3.960 0.000 0.000 0.242 103 G HA3 0.183 4.143 3.960 0.000 0.000 0.242 103 G C 0.971 175.904 174.900 0.056 0.000 1.266 103 G CA 0.067 45.192 45.100 0.041 0.000 0.844 103 G HN 0.361 nan 8.290 nan 0.000 0.571 104 S N 0.775 116.526 115.700 0.086 0.000 2.453 104 S HA 0.067 4.537 4.470 0.000 0.000 0.231 104 S C 1.945 176.591 174.600 0.076 0.000 1.005 104 S CA 1.010 59.258 58.200 0.080 0.000 0.949 104 S CB 0.150 63.399 63.200 0.081 0.000 0.774 104 S HN 0.968 nan 8.310 nan 0.000 0.510 105 A N 0.909 123.797 122.820 0.112 0.000 2.345 105 A HA 0.561 4.881 4.320 0.000 0.000 0.225 105 A C 0.457 178.094 177.584 0.087 0.000 1.243 105 A CA -0.325 51.804 52.037 0.154 0.000 0.875 105 A CB -0.070 19.085 19.000 0.259 0.000 0.929 105 A HN 0.350 nan 8.150 nan 0.000 0.502 106 V N 1.215 121.084 119.914 -0.075 0.000 2.405 106 V HA 0.087 4.207 4.120 0.000 0.000 0.264 106 V C 1.350 177.356 176.094 -0.148 0.000 1.048 106 V CA 0.264 62.391 62.300 -0.289 0.000 0.966 106 V CB 0.809 32.425 31.823 -0.345 0.000 1.015 106 V HN 0.690 nan 8.190 nan 0.000 0.477 107 E N 4.087 124.212 120.200 -0.124 0.000 2.028 107 E HA -0.133 4.217 4.350 0.000 0.000 0.191 107 E C 0.970 177.546 176.600 -0.041 0.000 0.988 107 E CA 1.200 57.574 56.400 -0.044 0.000 0.799 107 E CB 0.226 29.920 29.700 -0.010 0.000 0.755 107 E HN 0.801 nan 8.360 nan 0.000 0.447 108 Q N -0.200 119.559 119.800 -0.068 0.000 2.274 108 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 108 Q C -1.745 174.223 176.000 -0.053 0.000 1.015 108 Q CA -0.474 55.312 55.803 -0.027 0.000 0.775 108 Q CB 1.888 30.625 28.738 -0.002 0.000 1.256 108 Q HN 0.174 nan 8.270 nan 0.000 0.442 109 A N 2.891 125.710 122.820 -0.001 0.000 2.337 109 A HA 0.935 5.256 4.320 0.000 0.000 0.329 109 A C -0.833 176.853 177.584 0.170 0.000 1.146 109 A CA -0.030 52.008 52.037 0.001 0.000 0.800 109 A CB 1.346 20.276 19.000 -0.117 0.000 1.220 109 A HN 1.139 nan 8.150 nan 0.000 0.472 110 S N 0.579 116.343 115.700 0.107 0.000 2.570 110 S HA 0.786 5.256 4.470 0.000 0.000 0.270 110 S C -1.437 173.203 174.600 0.066 0.000 1.149 110 S CA -0.704 57.574 58.200 0.130 0.000 0.837 110 S CB 0.933 64.159 63.200 0.043 0.000 1.124 110 S HN 0.634 nan 8.310 nan 0.000 0.465 111 L N 1.066 122.338 121.223 0.082 0.000 2.408 111 L HA 0.616 4.956 4.340 0.000 0.000 0.268 111 L C -0.474 176.337 176.870 -0.098 0.000 0.986 111 L CA -0.339 54.468 54.840 -0.055 0.000 0.820 111 L CB 2.094 44.172 42.059 0.032 0.000 1.303 111 L HN 0.758 nan 8.230 nan 0.000 0.411 112 Q N 2.466 122.107 119.800 -0.265 0.000 2.321 112 Q HA 0.603 4.943 4.340 0.000 0.000 0.270 112 Q C -1.580 174.248 176.000 -0.285 0.000 1.032 112 Q CA -0.530 55.211 55.803 -0.103 0.000 0.784 112 Q CB 2.493 31.245 28.738 0.023 0.000 1.264 112 Q HN 0.356 nan 8.270 nan 0.000 0.448 113 F N 2.481 122.471 119.950 0.067 0.000 2.458 113 F HA 0.572 5.099 4.527 0.000 0.000 0.330 113 F C -0.202 175.663 175.800 0.108 0.000 1.082 113 F CA -0.673 57.323 58.000 -0.006 0.000 0.995 113 F CB 1.019 40.033 39.000 0.023 0.000 1.170 113 F HN 0.438 nan 8.300 nan 0.000 0.478 114 Y N -0.327 120.130 120.300 0.262 0.000 2.689 114 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 114 Y C -1.556 174.495 175.900 0.253 0.000 1.208 114 Y CA -2.198 56.031 58.100 0.214 0.000 1.055 114 Y CB 1.244 39.798 38.460 0.156 0.000 1.304 114 Y HN 0.609 nan 8.280 nan 0.000 0.455 115 K N 0.276 120.984 120.400 0.514 0.000 2.469 115 K HA 0.724 5.044 4.320 0.000 0.000 0.268 115 K C -1.470 175.352 176.600 0.369 0.000 1.027 115 K CA -1.337 55.180 56.287 0.384 0.000 0.893 115 K CB 2.023 34.625 32.500 0.169 0.000 1.460 115 K HN 0.730 nan 8.250 nan 0.000 0.449 116 R N 0.879 121.559 120.500 0.299 0.000 2.390 116 R HA 0.151 4.492 4.340 0.000 0.000 0.291 116 R C -1.996 174.376 176.300 0.120 0.000 1.070 116 R CA -1.654 54.569 56.100 0.205 0.000 1.014 116 R CB 0.329 30.745 30.300 0.192 0.000 1.007 116 R HN 0.454 nan 8.270 nan 0.000 0.466 117 P HA -0.286 nan 4.420 nan 0.000 0.216 117 P C -0.166 177.160 177.300 0.043 0.000 1.167 117 P CA 1.567 64.695 63.100 0.047 0.000 0.933 117 P CB 0.119 31.834 31.700 0.025 0.000 0.793 118 Q N 0.657 120.482 119.800 0.041 0.000 2.259 118 Q HA 0.414 4.754 4.340 0.000 0.000 0.246 118 Q C 0.580 176.603 176.000 0.039 0.000 0.920 118 Q CA -0.214 55.610 55.803 0.034 0.000 0.895 118 Q CB -0.128 28.627 28.738 0.027 0.000 1.220 118 Q HN 0.320 nan 8.270 nan 0.000 0.439 119 G N 0.546 109.363 108.800 0.029 0.000 2.939 119 G HA2 0.212 4.172 3.960 0.000 0.000 0.278 119 G HA3 0.212 4.172 3.960 0.000 0.000 0.278 119 G C 0.376 175.293 174.900 0.028 0.000 1.487 119 G CA 0.540 45.655 45.100 0.026 0.000 0.935 119 G HN 2.017 nan 8.290 nan 0.000 0.553 120 G N -1.559 107.253 108.800 0.019 0.000 3.265 120 G HA2 0.251 4.211 3.960 0.000 0.000 0.488 120 G HA3 0.251 4.211 3.960 0.000 0.000 0.488 120 G C 0.994 175.903 174.900 0.015 0.000 0.742 120 G CA 0.984 46.092 45.100 0.013 0.000 0.841 120 G HN 2.450 nan 8.290 nan 0.000 0.457 121 S N 2.040 117.743 115.700 0.005 0.000 2.535 121 S HA 0.265 4.735 4.470 0.000 0.000 0.214 121 S C 0.989 175.591 174.600 0.003 0.000 0.980 121 S CA 0.303 58.506 58.200 0.005 0.000 0.907 121 S CB 0.555 63.752 63.200 -0.005 0.000 0.790 121 S HN 0.778 nan 8.310 nan 0.000 0.510 122 R N 1.698 122.196 120.500 -0.003 0.000 2.604 122 R HA 0.531 4.871 4.340 0.000 0.000 0.287 122 R C -3.001 173.299 176.300 -0.001 0.000 0.970 122 R CA -2.406 53.691 56.100 -0.006 0.000 0.946 122 R CB 0.684 30.973 30.300 -0.019 0.000 1.127 122 R HN 0.140 nan 8.270 nan 0.000 0.473 123 P HA -0.064 nan 4.420 nan 0.000 0.266 123 P C -0.361 176.887 177.300 -0.086 0.000 1.193 123 P CA 0.440 63.554 63.100 0.024 0.000 0.770 123 P CB 0.618 32.366 31.700 0.080 0.000 0.836 124 E N 0.344 120.398 120.200 -0.243 0.000 2.421 124 E HA 0.168 4.518 4.350 0.000 0.000 0.209 124 E C -0.145 175.850 176.600 -1.008 0.000 0.871 124 E CA 0.239 56.236 56.400 -0.672 0.000 1.064 124 E CB 0.227 29.321 29.700 -1.010 0.000 1.075 124 E HN 0.366 nan 8.360 nan 0.000 0.513 125 F N -0.182 119.619 119.950 -0.249 0.000 2.640 125 F HA 0.604 5.131 4.527 0.000 0.000 0.324 125 F C -0.401 175.004 175.800 -0.659 0.000 1.077 125 F CA -1.379 56.315 58.000 -0.510 0.000 0.965 125 F CB 1.629 40.143 39.000 -0.809 0.000 1.351 125 F HN -0.312 nan 8.300 nan 0.000 0.487 126 V N 1.380 121.004 119.914 -0.484 0.000 2.971 126 V HA 0.582 4.703 4.120 0.000 0.000 0.309 126 V C -1.636 174.142 176.094 -0.526 0.000 1.130 126 V CA -0.667 61.188 62.300 -0.740 0.000 0.964 126 V CB 2.227 33.422 31.823 -1.047 0.000 1.029 126 V HN 0.721 nan 8.190 nan 0.000 0.427 127 K N 5.191 125.332 120.400 -0.432 0.000 2.604 127 K HA 0.488 4.809 4.320 0.000 0.000 0.247 127 K C -1.717 174.755 176.600 -0.213 0.000 0.956 127 K CA -0.510 55.665 56.287 -0.188 0.000 0.896 127 K CB 1.379 33.889 32.500 0.016 0.000 1.131 127 K HN 0.602 nan 8.250 nan 0.000 0.440 128 L N 2.177 123.312 121.223 -0.147 0.000 2.375 128 L HA 0.477 4.817 4.340 0.000 0.000 0.271 128 L C 0.734 177.559 176.870 -0.075 0.000 1.107 128 L CA 0.135 54.927 54.840 -0.080 0.000 0.806 128 L CB 1.532 43.596 42.059 0.009 0.000 1.146 128 L HN 0.580 nan 8.230 nan 0.000 0.447 132 Y N 1.035 121.353 120.300 0.030 0.000 2.458 132 Y HA 0.163 4.713 4.550 0.000 0.000 0.322 132 Y C 1.558 177.472 175.900 0.023 0.000 1.259 132 Y CA -0.526 57.589 58.100 0.024 0.000 1.302 132 Y CB 0.577 39.050 38.460 0.023 0.000 1.314 132 Y HN 0.521 nan 8.280 nan 0.000 0.509 133 D N 0.513 121.027 120.400 0.191 0.000 2.160 133 D HA -0.231 4.409 4.640 0.000 0.000 0.189 133 D C 1.446 177.803 176.300 0.096 0.000 1.003 133 D CA 2.159 56.227 54.000 0.113 0.000 0.846 133 D CB -0.586 40.276 40.800 0.102 0.000 0.949 133 D HN 0.783 nan 8.370 nan 0.000 0.446 134 D N 0.993 121.454 120.400 0.102 0.000 2.421 134 D HA -0.220 4.420 4.640 0.000 0.000 0.223 134 D C 0.311 176.648 176.300 0.062 0.000 0.979 134 D CA 0.620 54.660 54.000 0.066 0.000 0.959 134 D CB -0.567 40.261 40.800 0.046 0.000 0.874 134 D HN 0.301 nan 8.370 nan 0.000 0.513 135 K N -1.952 118.495 120.400 0.078 0.000 3.088 135 K HA -0.179 4.141 4.320 0.000 0.000 0.273 135 K C 0.256 176.891 176.600 0.058 0.000 1.111 135 K CA 0.602 56.927 56.287 0.063 0.000 0.803 135 K CB -1.480 31.047 32.500 0.044 0.000 1.226 135 K HN 0.266 nan 8.250 nan 0.000 0.485 136 V N -1.779 118.176 119.914 0.068 0.000 3.219 136 V HA -0.010 4.110 4.120 0.000 0.000 0.214 136 V C 0.347 176.475 176.094 0.057 0.000 1.433 136 V CA 0.389 62.717 62.300 0.048 0.000 1.301 136 V CB 1.338 33.175 31.823 0.024 0.000 1.160 136 V HN 0.170 nan 8.190 nan 0.000 0.505 137 S N 2.893 118.634 115.700 0.068 0.000 2.523 137 S HA 0.551 5.021 4.470 0.000 0.000 0.275 137 S C -0.358 174.393 174.600 0.252 0.000 1.281 137 S CA -0.227 58.002 58.200 0.049 0.000 1.050 137 S CB 0.401 63.520 63.200 -0.134 0.000 0.937 137 S HN 0.649 nan 8.310 nan 0.000 0.492 138 K N 0.180 120.707 120.400 0.212 0.000 2.551 138 K HA 0.664 4.985 4.320 0.000 0.000 0.269 138 K C -1.497 175.251 176.600 0.247 0.000 0.949 138 K CA -0.844 55.644 56.287 0.335 0.000 0.849 138 K CB 1.590 34.231 32.500 0.235 0.000 1.411 138 K HN 0.534 nan 8.250 nan 0.000 0.432 139 S N 0.821 116.719 115.700 0.330 0.000 2.546 139 S HA 0.437 4.907 4.470 0.000 0.000 0.272 139 S C -1.212 173.548 174.600 0.268 0.000 1.140 139 S CA -0.875 57.442 58.200 0.196 0.000 0.920 139 S CB 0.734 64.005 63.200 0.118 0.000 1.083 139 S HN 0.719 nan 8.310 nan 0.000 0.476 140 H N 1.851 120.828 119.070 -0.155 0.000 2.492 140 H HA 0.502 5.058 4.556 0.000 0.000 0.345 140 H C -0.630 174.505 175.328 -0.322 0.000 1.136 140 H CA -0.898 55.064 56.048 -0.144 0.000 1.202 140 H CB 1.284 30.999 29.762 -0.078 0.000 1.524 140 H HN 0.609 nan 8.280 nan 0.000 0.506 141 H N 1.622 120.748 119.070 0.093 0.000 2.609 141 H HA 0.217 4.773 4.556 0.000 0.000 0.344 141 H C -0.668 174.650 175.328 -0.017 0.000 1.040 141 H CA -0.546 55.526 56.048 0.039 0.000 1.216 141 H CB 2.115 31.891 29.762 0.023 0.000 1.529 141 H HN 0.569 nan 8.280 nan 0.000 0.519 142 T N 3.605 118.221 114.554 0.104 0.000 2.786 142 T HA 0.424 4.775 4.350 0.000 0.000 0.283 142 T C -0.004 174.720 174.700 0.041 0.000 0.992 142 T CA -0.282 61.840 62.100 0.037 0.000 0.954 142 T CB 0.305 69.206 68.868 0.056 0.000 0.934 142 T HN 0.572 nan 8.240 nan 0.000 0.440 143 C N 1.721 120.998 119.300 -0.038 0.000 3.108 143 C HA 0.956 5.416 4.460 0.000 0.000 0.321 143 C C 0.423 175.462 174.990 0.082 0.000 1.357 143 C CA -1.317 57.712 59.018 0.019 0.000 1.562 143 C CB 1.112 28.814 27.740 -0.063 0.000 2.003 143 C HN 0.974 nan 8.230 nan 0.000 0.460 144 A N 0.820 123.713 122.820 0.122 0.000 2.301 144 A HA 0.715 5.035 4.320 0.000 0.000 0.312 144 A C -0.257 177.335 177.584 0.013 0.000 1.182 144 A CA -0.296 51.788 52.037 0.079 0.000 0.826 144 A CB 0.200 19.242 19.000 0.070 0.000 1.134 144 A HN 0.828 nan 8.150 nan 0.000 0.501 151 P HA 0.290 nan 4.420 nan 0.000 0.266 151 P C 0.443 177.742 177.300 -0.001 0.000 1.215 151 P CA -0.082 63.014 63.100 -0.007 0.000 0.763 151 P CB 0.643 32.359 31.700 0.026 0.000 0.806 152 A N 3.499 126.316 122.820 -0.005 0.000 1.933 152 A HA -0.153 4.167 4.320 0.000 0.000 0.218 152 A C 1.914 179.512 177.584 0.023 0.000 1.175 152 A CA 1.848 53.894 52.037 0.015 0.000 0.628 152 A CB -1.309 17.702 19.000 0.018 0.000 0.814 152 A HN 0.561 nan 8.150 nan 0.000 0.444 153 S N -0.770 114.942 115.700 0.019 0.000 2.723 153 S HA -0.033 4.438 4.470 0.000 0.000 0.231 153 S C 0.422 175.044 174.600 0.037 0.000 0.967 153 S CA 0.982 59.194 58.200 0.020 0.000 0.958 153 S CB -0.266 62.943 63.200 0.014 0.000 0.778 153 S HN 0.571 nan 8.310 nan 0.000 0.537 154 D N 0.482 120.906 120.400 0.040 0.000 2.502 154 D HA 0.115 4.755 4.640 0.000 0.000 0.232 154 D C 1.642 177.958 176.300 0.027 0.000 1.137 154 D CA -0.087 53.945 54.000 0.053 0.000 0.827 154 D CB -0.001 40.845 40.800 0.076 0.000 1.141 154 D HN 0.310 nan 8.370 nan 0.000 0.517 155 R N 1.448 121.962 120.500 0.023 0.000 2.185 155 R HA -0.082 4.258 4.340 0.000 0.000 0.247 155 R C 1.641 177.921 176.300 -0.032 0.000 1.159 155 R CA 1.187 57.300 56.100 0.022 0.000 0.988 155 R CB -0.607 29.738 30.300 0.075 0.000 0.871 155 R HN 0.193 nan 8.270 nan 0.000 0.458 156 L N -0.466 120.712 121.223 -0.074 0.000 2.554 156 L HA 0.217 4.557 4.340 0.000 0.000 0.225 156 L C 1.150 177.956 176.870 -0.106 0.000 1.104 156 L CA -0.286 54.445 54.840 -0.182 0.000 0.866 156 L CB -0.110 41.789 42.059 -0.266 0.000 1.047 156 L HN 0.120 nan 8.230 nan 0.000 0.468 157 R N 1.072 121.556 120.500 -0.026 0.000 2.784 157 R HA -0.062 4.278 4.340 0.000 0.000 0.266 157 R C 0.414 176.710 176.300 -0.007 0.000 1.044 157 R CA 0.752 56.853 56.100 0.002 0.000 1.151 157 R CB 0.110 30.409 30.300 -0.003 0.000 1.037 157 R HN 0.239 nan 8.270 nan 0.000 0.478 158 N N -0.154 118.553 118.700 0.012 0.000 2.878 158 N HA -0.186 4.554 4.740 0.000 0.000 0.247 158 N C -1.094 174.434 175.510 0.030 0.000 1.021 158 N CA 0.666 53.724 53.050 0.014 0.000 0.873 158 N CB -0.324 38.163 38.487 0.000 0.000 1.128 158 N HN 0.596 nan 8.380 nan 0.000 0.571 159 E N 0.802 121.027 120.200 0.041 0.000 2.222 159 E HA 0.339 4.689 4.350 0.000 0.000 0.272 159 E C -0.044 176.717 176.600 0.268 0.000 0.982 159 E CA -0.153 56.281 56.400 0.058 0.000 0.842 159 E CB 1.722 31.276 29.700 -0.242 0.000 1.144 159 E HN 0.134 nan 8.360 nan 0.000 0.397 163 G N 2.373 111.117 108.800 -0.093 0.000 2.404 163 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 163 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 163 G C -2.081 172.821 174.900 0.005 0.000 1.577 163 G CA -0.252 44.804 45.100 -0.072 0.000 0.847 163 G HN 0.508 nan 8.290 nan 0.000 0.598 164 Q N -0.845 118.951 119.800 -0.008 0.000 2.268 164 Q HA 0.662 5.002 4.340 0.000 0.000 0.266 164 Q C -1.092 174.878 176.000 -0.049 0.000 1.006 164 Q CA -1.223 54.572 55.803 -0.014 0.000 0.824 164 Q CB 2.530 31.201 28.738 -0.112 0.000 1.306 164 Q HN 1.611 nan 8.270 nan 0.000 0.424 165 V N 1.181 121.034 119.914 -0.101 0.000 2.495 165 V HA 0.687 4.807 4.120 0.000 0.000 0.298 165 V C -0.759 175.159 176.094 -0.293 0.000 1.031 165 V CA -0.911 61.270 62.300 -0.197 0.000 0.871 165 V CB 1.425 33.127 31.823 -0.200 0.000 0.988 165 V HN 0.845 nan 8.190 nan 0.000 0.432 166 L N 5.812 126.809 121.223 -0.376 0.000 2.326 166 L HA 0.665 5.005 4.340 0.000 0.000 0.278 166 L C -0.435 176.344 176.870 -0.153 0.000 1.092 166 L CA 0.334 54.944 54.840 -0.384 0.000 0.810 166 L CB 0.765 42.572 42.059 -0.421 0.000 1.153 166 L HN 0.811 nan 8.230 nan 0.000 0.439 170 K N 0.353 120.744 120.400 -0.016 0.000 2.026 170 K HA -0.079 4.241 4.320 0.000 0.000 0.208 170 K C 1.497 178.087 176.600 -0.016 0.000 1.048 170 K CA 2.020 58.300 56.287 -0.012 0.000 0.929 170 K CB -0.235 32.262 32.500 -0.006 0.000 0.713 170 K HN 0.197 nan 8.250 nan 0.000 0.439 171 T N 0.820 115.363 114.554 -0.019 0.000 2.777 171 T HA -0.100 4.250 4.350 0.000 0.000 0.266 171 T C 1.896 176.567 174.700 -0.049 0.000 1.040 171 T CA 1.241 63.324 62.100 -0.028 0.000 1.141 171 T CB -0.291 68.567 68.868 -0.017 0.000 0.868 171 T HN 0.380 nan 8.240 nan 0.000 0.444 172 A N 2.091 124.883 122.820 -0.047 0.000 1.940 172 A HA -0.138 4.182 4.320 0.000 0.000 0.219 172 A C 2.580 180.137 177.584 -0.046 0.000 1.176 172 A CA 2.199 54.201 52.037 -0.058 0.000 0.631 172 A CB -0.863 18.105 19.000 -0.054 0.000 0.814 172 A HN 0.620 nan 8.150 nan 0.000 0.446 173 S N -0.468 115.215 115.700 -0.028 0.000 2.406 173 S HA -0.089 4.381 4.470 0.000 0.000 0.228 173 S C 2.008 176.605 174.600 -0.004 0.000 1.020 173 S CA 1.303 59.496 58.200 -0.012 0.000 0.965 173 S CB -0.550 62.647 63.200 -0.004 0.000 0.798 173 S HN 0.468 nan 8.310 nan 0.000 0.488 174 S N 2.435 118.126 115.700 -0.014 0.000 2.343 174 S HA 0.039 4.509 4.470 0.000 0.000 0.219 174 S C 1.790 176.392 174.600 0.004 0.000 1.033 174 S CA 1.214 59.413 58.200 -0.001 0.000 1.014 174 S CB -0.846 62.340 63.200 -0.024 0.000 0.915 174 S HN 0.442 nan 8.310 nan 0.000 0.435 175 L N 1.473 122.645 121.223 -0.084 0.000 2.013 175 L HA -0.275 4.065 4.340 0.000 0.000 0.212 175 L C 2.853 179.725 176.870 0.003 0.000 1.073 175 L CA 1.998 56.742 54.840 -0.159 0.000 0.753 175 L CB -0.496 41.364 42.059 -0.332 0.000 0.890 175 L HN 0.479 nan 8.230 nan 0.000 0.432 176 Q N 0.007 119.801 119.800 -0.010 0.000 2.084 176 Q HA -0.303 4.037 4.340 0.000 0.000 0.202 176 Q C 2.256 178.287 176.000 0.050 0.000 0.978 176 Q CA 2.075 57.888 55.803 0.017 0.000 0.844 176 Q CB -0.088 28.648 28.738 -0.004 0.000 0.898 176 Q HN 0.416 nan 8.270 nan 0.000 0.426 177 K N -0.402 120.034 120.400 0.059 0.000 2.026 177 K HA -0.214 4.106 4.320 0.000 0.000 0.208 177 K C 1.812 178.469 176.600 0.095 0.000 1.048 177 K CA 1.549 57.872 56.287 0.060 0.000 0.929 177 K CB -0.492 32.043 32.500 0.059 0.000 0.713 177 K HN 0.391 nan 8.250 nan 0.000 0.439 178 W N 1.215 122.483 121.300 -0.053 0.000 2.333 178 W HA -0.254 4.406 4.660 0.000 0.000 0.316 178 W C 2.012 178.510 176.519 -0.035 0.000 1.215 178 W CA 2.731 60.051 57.345 -0.043 0.000 1.278 178 W CB -0.514 28.909 29.460 -0.061 0.000 1.154 178 W HN 0.220 nan 8.180 nan 0.000 0.486 179 A N 0.490 123.436 122.820 0.210 0.000 1.978 179 A HA -0.191 4.129 4.320 0.000 0.000 0.220 179 A C 2.028 179.543 177.584 -0.115 0.000 1.170 179 A CA 1.737 53.785 52.037 0.019 0.000 0.636 179 A CB -0.725 18.364 19.000 0.149 0.000 0.810 179 A HN 0.431 nan 8.150 nan 0.000 0.448 180 R N -0.656 119.800 120.500 -0.072 0.000 2.115 180 R HA -0.078 4.262 4.340 0.000 0.000 0.226 180 R C 2.029 178.253 176.300 -0.128 0.000 1.100 180 R CA 1.242 57.295 56.100 -0.078 0.000 0.980 180 R CB -0.220 30.055 30.300 -0.041 0.000 0.875 180 R HN 0.695 nan 8.270 nan 0.000 0.445 181 Q N -0.078 119.610 119.800 -0.187 0.000 2.500 181 Q HA -0.145 4.195 4.340 0.000 0.000 0.213 181 Q C 1.158 176.990 176.000 -0.280 0.000 0.974 181 Q CA 0.846 56.517 55.803 -0.219 0.000 0.918 181 Q CB 0.197 28.787 28.738 -0.246 0.000 0.980 181 Q HN 0.153 nan 8.270 nan 0.000 0.505 182 Q N -0.801 118.798 119.800 -0.335 0.000 2.319 182 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 182 Q C 0.895 176.797 176.000 -0.162 0.000 0.896 182 Q CA 0.537 56.159 55.803 -0.303 0.000 0.942 182 Q CB 0.441 28.922 28.738 -0.428 0.000 1.083 182 Q HN 0.426 nan 8.270 nan 0.000 0.510 183 G N 0.695 109.418 108.800 -0.128 0.000 2.684 183 G HA2 -0.461 3.500 3.960 0.000 0.000 0.342 183 G HA3 -0.461 3.500 3.960 0.000 0.000 0.342 183 G C 1.087 175.953 174.900 -0.057 0.000 1.316 183 G CA 1.500 46.553 45.100 -0.078 0.000 0.994 183 G HN 0.606 nan 8.290 nan 0.000 0.541 184 S N 1.017 116.697 115.700 -0.034 0.000 2.528 184 S HA 0.229 4.699 4.470 0.000 0.000 0.244 184 S C 1.602 176.217 174.600 0.024 0.000 0.982 184 S CA 1.311 59.508 58.200 -0.004 0.000 0.953 184 S CB -0.745 62.459 63.200 0.006 0.000 0.754 184 S HN 1.717 nan 8.310 nan 0.000 0.529 185 G N 0.477 109.276 108.800 -0.001 0.000 2.684 185 G HA2 0.498 4.458 3.960 0.000 0.000 0.255 185 G HA3 0.498 4.458 3.960 0.000 0.000 0.255 185 G C 0.102 175.052 174.900 0.083 0.000 1.219 185 G CA -0.230 44.889 45.100 0.031 0.000 0.901 185 G HN 0.563 nan 8.290 nan 0.000 0.548 186 G N -2.131 106.756 108.800 0.144 0.000 2.432 186 G HA2 0.548 4.508 3.960 0.000 0.000 0.331 186 G HA3 0.548 4.508 3.960 0.000 0.000 0.331 186 G C -1.316 173.699 174.900 0.192 0.000 1.170 186 G CA -0.410 44.833 45.100 0.238 0.000 0.943 186 G HN 0.730 nan 8.290 nan 0.000 0.483 187 V N 1.004 121.055 119.914 0.228 0.000 2.540 187 V HA 0.441 4.561 4.120 0.000 0.000 0.302 187 V C -0.084 176.157 176.094 0.245 0.000 1.035 187 V CA -0.987 61.490 62.300 0.295 0.000 0.873 187 V CB 1.890 33.962 31.823 0.416 0.000 0.992 187 V HN 0.690 nan 8.190 nan 0.000 0.428 188 K N 3.456 123.986 120.400 0.217 0.000 2.264 188 K HA 0.585 4.905 4.320 0.000 0.000 0.277 188 K C -1.029 175.622 176.600 0.085 0.000 1.067 188 K CA -0.332 56.038 56.287 0.138 0.000 0.900 188 K CB 1.431 33.994 32.500 0.106 0.000 1.124 188 K HN 0.536 nan 8.250 nan 0.000 0.469 189 V N 3.251 123.198 119.914 0.055 0.000 2.439 189 V HA 0.239 4.359 4.120 0.000 0.000 0.282 189 V C 0.199 176.233 176.094 -0.100 0.000 1.039 189 V CA -0.494 61.749 62.300 -0.095 0.000 0.913 189 V CB 1.617 33.463 31.823 0.039 0.000 0.983 189 V HN 0.709 nan 8.190 nan 0.000 0.460 190 T N 5.584 119.994 114.554 -0.239 0.000 2.807 190 T HA 0.547 4.897 4.350 0.000 0.000 0.279 190 T C -0.793 173.736 174.700 -0.285 0.000 0.993 190 T CA -0.260 61.736 62.100 -0.174 0.000 0.970 190 T CB 1.218 70.020 68.868 -0.111 0.000 0.950 190 T HN 0.429 nan 8.240 nan 0.000 0.441 191 L N 4.991 126.020 121.223 -0.324 0.000 2.276 191 L HA 0.546 4.886 4.340 0.000 0.000 0.286 191 L C -0.350 176.294 176.870 -0.378 0.000 1.024 191 L CA -0.331 54.213 54.840 -0.493 0.000 0.826 191 L CB 0.662 42.184 42.059 -0.895 0.000 1.211 191 L HN 0.429 nan 8.230 nan 0.000 0.422 192 N N 6.272 124.800 118.700 -0.287 0.000 2.626 192 N HA 0.405 5.145 4.740 0.000 0.000 0.242 192 N C -2.265 173.097 175.510 -0.246 0.000 1.005 192 N CA -1.903 50.908 53.050 -0.397 0.000 0.905 192 N CB 2.013 40.438 38.487 -0.103 0.000 1.128 192 N HN 0.311 nan 8.380 nan 0.000 0.512 193 P HA 0.026 nan 4.420 nan 0.000 0.226 193 P C 0.310 177.670 177.300 0.099 0.000 1.153 193 P CA 0.751 63.855 63.100 0.006 0.000 0.777 193 P CB 0.602 32.268 31.700 -0.057 0.000 0.794 194 D N -0.940 119.427 120.400 -0.055 0.000 2.162 194 D HA 0.014 4.654 4.640 0.000 0.000 0.203 194 D C 1.710 177.799 176.300 -0.353 0.000 0.967 194 D CA 1.019 54.962 54.000 -0.095 0.000 0.840 194 D CB -0.275 40.558 40.800 0.054 0.000 0.972 194 D HN 0.217 nan 8.370 nan 0.000 0.482 195 L N -0.913 120.154 121.223 -0.261 0.000 2.616 195 L HA 0.157 4.497 4.340 0.000 0.000 0.229 195 L C -0.041 176.636 176.870 -0.321 0.000 1.110 195 L CA -0.038 54.605 54.840 -0.328 0.000 0.884 195 L CB 0.059 42.023 42.059 -0.158 0.000 1.115 195 L HN 0.101 nan 8.230 nan 0.000 0.481 196 Y N -0.774 119.323 120.300 -0.338 0.000 3.305 196 Y HA -0.218 4.333 4.550 0.000 0.000 0.209 196 Y C -0.152 175.288 175.900 -0.766 0.000 1.354 196 Y CA -0.478 57.148 58.100 -0.789 0.000 1.392 196 Y CB -1.366 36.721 38.460 -0.621 0.000 1.446 196 Y HN 0.156 nan 8.280 nan 0.000 0.553 197 V N 0.447 120.261 119.914 -0.166 0.000 3.120 197 V HA 0.716 4.836 4.120 0.000 0.000 0.303 197 V C -0.406 175.751 176.094 0.106 0.000 1.238 197 V CA 0.167 62.480 62.300 0.022 0.000 1.008 197 V CB 2.693 34.497 31.823 -0.032 0.000 1.064 197 V HN 0.276 nan 8.190 nan 0.000 0.434 198 T N 0.852 115.475 114.554 0.115 0.000 2.855 198 T HA 0.814 5.164 4.350 0.000 0.000 0.281 198 T C -0.345 174.271 174.700 -0.140 0.000 1.007 198 T CA -0.195 61.867 62.100 -0.063 0.000 1.009 198 T CB 1.472 70.356 68.868 0.026 0.000 0.983 198 T HN 1.129 nan 8.240 nan 0.000 0.455 199 T N 0.055 114.378 114.554 -0.385 0.000 2.908 199 T HA 0.705 5.055 4.350 0.000 0.000 0.290 199 T C -1.535 172.777 174.700 -0.645 0.000 1.034 199 T CA -0.830 61.092 62.100 -0.296 0.000 1.010 199 T CB 1.097 69.877 68.868 -0.146 0.000 1.068 199 T HN 0.628 nan 8.240 nan 0.000 0.481 200 Y N -0.225 119.932 120.300 -0.239 0.000 2.406 200 Y HA 0.634 5.184 4.550 0.000 0.000 0.340 200 Y C 0.085 175.898 175.900 -0.145 0.000 0.975 200 Y CA -0.863 57.083 58.100 -0.257 0.000 1.056 200 Y CB 2.725 40.819 38.460 -0.610 0.000 1.210 200 Y HN 0.830 nan 8.280 nan 0.000 0.448 201 T N 1.430 116.154 114.554 0.283 0.000 2.928 201 T HA 0.474 4.824 4.350 0.000 0.000 0.296 201 T C -0.905 174.055 174.700 0.433 0.000 1.000 201 T CA -0.998 61.331 62.100 0.381 0.000 0.989 201 T CB 1.528 70.510 68.868 0.190 0.000 1.005 201 T HN 0.450 nan 8.240 nan 0.000 0.442 202 S N 2.422 118.376 115.700 0.424 0.000 2.496 202 S HA 0.640 5.110 4.470 0.000 0.000 0.221 202 S C 0.537 175.204 174.600 0.112 0.000 1.260 202 S CA 0.551 58.868 58.200 0.195 0.000 1.181 202 S CB -0.432 62.788 63.200 0.033 0.000 1.136 202 S HN 1.490 nan 8.310 nan 0.000 0.467 203 G N 4.306 113.167 108.800 0.103 0.000 2.488 203 G HA2 -0.211 3.750 3.960 0.000 0.000 0.237 203 G HA3 -0.211 3.750 3.960 0.000 0.000 0.237 203 G C 0.246 175.199 174.900 0.090 0.000 1.209 203 G CA 0.263 45.405 45.100 0.071 0.000 0.929 203 G HN 0.612 nan 8.290 nan 0.000 0.578 204 E N 1.027 121.272 120.200 0.074 0.000 2.435 204 E HA 0.410 4.760 4.350 0.000 0.000 0.195 204 E C 1.395 178.065 176.600 0.116 0.000 1.029 204 E CA 0.463 56.910 56.400 0.078 0.000 0.865 204 E CB 0.189 29.921 29.700 0.054 0.000 0.833 204 E HN 0.833 nan 8.360 nan 0.000 0.510 205 A N 1.149 124.060 122.820 0.151 0.000 2.302 205 A HA 0.512 4.833 4.320 0.000 0.000 0.285 205 A C 0.115 177.958 177.584 0.432 0.000 1.105 205 A CA -0.550 51.641 52.037 0.257 0.000 0.816 205 A CB 0.287 19.405 19.000 0.196 0.000 1.067 205 A HN 0.401 nan 8.150 nan 0.000 0.489 206 C N 0.711 120.298 119.300 0.477 0.000 3.312 206 C HA 0.802 5.262 4.460 0.000 0.000 0.332 206 C C -1.423 173.549 174.990 -0.031 0.000 1.340 206 C CA -0.910 58.285 59.018 0.295 0.000 1.265 206 C CB 0.847 28.668 27.740 0.136 0.000 1.563 206 C HN 1.005 nan 8.230 nan 0.000 0.471 207 L N 1.552 122.514 121.223 -0.435 0.000 2.431 207 L HA 0.752 5.092 4.340 0.000 0.000 0.266 207 L C -0.667 176.097 176.870 -0.176 0.000 0.978 207 L CA 0.363 54.907 54.840 -0.492 0.000 0.822 207 L CB 2.350 43.715 42.059 -1.157 0.000 1.310 207 L HN 1.111 nan 8.230 nan 0.000 0.409 208 T N 5.825 120.326 114.554 -0.088 0.000 2.807 208 T HA 0.651 5.001 4.350 0.000 0.000 0.279 208 T C -0.293 174.417 174.700 0.017 0.000 0.993 208 T CA -0.370 61.724 62.100 -0.010 0.000 0.970 208 T CB 1.514 70.371 68.868 -0.019 0.000 0.950 208 T HN 0.402 nan 8.240 nan 0.000 0.441 209 L N 3.169 124.444 121.223 0.086 0.000 2.372 209 L HA 0.433 4.773 4.340 0.000 0.000 0.274 209 L C -0.284 176.655 176.870 0.115 0.000 0.988 209 L CA -1.013 53.885 54.840 0.097 0.000 0.833 209 L CB 1.698 43.845 42.059 0.147 0.000 1.236 209 L HN 0.549 nan 8.230 nan 0.000 0.410 210 D N 2.503 122.946 120.400 0.071 0.000 2.341 210 D HA 0.336 4.976 4.640 0.000 0.000 0.245 210 D C -0.963 175.413 176.300 0.126 0.000 1.106 210 D CA 0.430 54.459 54.000 0.048 0.000 0.905 210 D CB 1.793 42.598 40.800 0.009 0.000 1.202 210 D HN 0.343 nan 8.370 nan 0.000 0.426 211 Y N -1.554 118.771 120.300 0.041 0.000 2.562 211 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 211 Y C -0.736 175.156 175.900 -0.012 0.000 1.045 211 Y CA -1.438 56.673 58.100 0.018 0.000 1.028 211 Y CB 1.171 39.641 38.460 0.016 0.000 1.297 211 Y HN 0.085 nan 8.280 nan 0.000 0.463 212 K N 4.523 125.031 120.400 0.180 0.000 2.316 212 K HA 0.439 4.759 4.320 0.000 0.000 0.289 212 K C -2.722 173.927 176.600 0.081 0.000 1.070 212 K CA -1.631 54.672 56.287 0.026 0.000 0.928 212 K CB 0.606 33.127 32.500 0.035 0.000 1.039 212 K HN 0.490 nan 8.250 nan 0.000 0.480 213 P HA 0.004 nan 4.420 nan 0.000 0.269 213 P C -0.954 176.299 177.300 -0.078 0.000 1.217 213 P CA 0.016 63.013 63.100 -0.171 0.000 0.783 213 P CB 0.530 31.821 31.700 -0.681 0.000 0.898 214 L N 1.150 122.346 121.223 -0.044 0.000 2.410 214 L HA 0.200 4.540 4.340 0.000 0.000 0.270 214 L C 1.424 178.255 176.870 -0.066 0.000 0.983 214 L CA -0.428 54.374 54.840 -0.064 0.000 0.822 214 L CB 2.100 44.111 42.059 -0.080 0.000 1.285 214 L HN 0.411 nan 8.230 nan 0.000 0.409 215 S N 1.496 117.157 115.700 -0.065 0.000 2.370 215 S HA -0.111 4.359 4.470 0.000 0.000 0.226 215 S C 0.989 175.562 174.600 -0.045 0.000 1.033 215 S CA 0.823 58.994 58.200 -0.049 0.000 1.011 215 S CB -0.813 62.361 63.200 -0.044 0.000 0.852 215 S HN 0.516 nan 8.310 nan 0.000 0.457 216 V N 0.580 120.457 119.914 -0.062 0.000 3.287 216 V HA 0.641 4.761 4.120 0.000 0.000 0.306 216 V C 0.872 176.939 176.094 -0.044 0.000 1.103 216 V CA -0.540 61.725 62.300 -0.059 0.000 1.159 216 V CB -0.314 31.454 31.823 -0.092 0.000 1.036 216 V HN 0.376 nan 8.190 nan 0.000 0.487 217 G N 1.382 110.173 108.800 -0.016 0.000 2.504 217 G HA2 0.512 4.472 3.960 0.000 0.000 0.288 217 G HA3 0.512 4.472 3.960 0.000 0.000 0.288 217 G C -1.770 173.137 174.900 0.011 0.000 1.182 217 G CA -0.966 44.145 45.100 0.018 0.000 0.894 217 G HN 0.655 nan 8.290 nan 0.000 0.521 218 P HA -0.209 nan 4.420 nan 0.000 0.217 218 P C 1.033 178.270 177.300 -0.104 0.000 1.162 218 P CA 1.479 64.533 63.100 -0.076 0.000 0.901 218 P CB -0.043 31.559 31.700 -0.162 0.000 0.793 219 Y N -0.337 119.954 120.300 -0.014 0.000 2.569 219 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 219 Y C 1.990 177.875 175.900 -0.024 0.000 1.144 219 Y CA 1.074 59.170 58.100 -0.007 0.000 1.321 219 Y CB -0.948 37.510 38.460 -0.003 0.000 0.982 219 Y HN 0.166 nan 8.280 nan 0.000 0.558 220 E N -0.309 119.933 120.200 0.070 0.000 2.447 220 E HA 0.217 4.567 4.350 0.000 0.000 0.195 220 E C 0.749 177.284 176.600 -0.109 0.000 1.028 220 E CA 0.177 56.573 56.400 -0.006 0.000 0.876 220 E CB 0.246 29.933 29.700 -0.021 0.000 0.885 220 E HN 0.256 nan 8.360 nan 0.000 0.500 221 A N 0.293 123.004 122.820 -0.181 0.000 2.295 221 A HA 0.485 4.805 4.320 0.000 0.000 0.318 221 A C -0.373 176.987 177.584 -0.374 0.000 1.134 221 A CA -0.566 51.179 52.037 -0.487 0.000 0.827 221 A CB -0.123 18.409 19.000 -0.780 0.000 1.136 221 A HN 0.302 nan 8.150 nan 0.000 0.493 222 F N -0.013 119.908 119.950 -0.049 0.000 3.093 222 F HA -0.250 4.277 4.527 0.000 0.000 0.287 222 F C 1.502 177.278 175.800 -0.040 0.000 0.882 222 F CA 0.800 58.769 58.000 -0.051 0.000 1.063 222 F CB -2.348 36.610 39.000 -0.070 0.000 1.097 222 F HN 0.573 nan 8.300 nan 0.000 0.604 223 T N -0.931 113.639 114.554 0.027 0.000 3.007 223 T HA 0.181 4.531 4.350 0.000 0.000 0.270 223 T C 1.408 176.129 174.700 0.035 0.000 1.107 223 T CA 1.306 63.424 62.100 0.031 0.000 1.118 223 T CB -0.042 68.826 68.868 0.002 0.000 0.889 223 T HN 0.758 nan 8.240 nan 0.000 0.506 224 G N 0.438 109.261 108.800 0.039 0.000 3.058 224 G HA2 0.572 4.532 3.960 0.000 0.000 0.282 224 G HA3 0.572 4.532 3.960 0.000 0.000 0.282 224 G C -2.824 172.100 174.900 0.040 0.000 1.248 224 G CA -1.112 44.006 45.100 0.031 0.000 0.822 224 G HN -0.042 nan 8.290 nan 0.000 0.579 225 P HA 0.265 nan 4.420 nan 0.000 0.268 225 P C -0.403 176.922 177.300 0.041 0.000 1.189 225 P CA -0.123 62.990 63.100 0.021 0.000 0.771 225 P CB 0.758 32.465 31.700 0.012 0.000 0.822 226 V N 1.278 121.214 119.914 0.037 0.000 2.994 226 V HA 0.701 4.821 4.120 0.000 0.000 0.318 226 V C -0.008 176.109 176.094 0.037 0.000 1.085 226 V CA -0.571 61.766 62.300 0.061 0.000 0.998 226 V CB 1.840 33.690 31.823 0.044 0.000 1.063 226 V HN 0.638 nan 8.190 nan 0.000 0.447 227 A N 2.256 125.106 122.820 0.051 0.000 2.483 227 A HA 0.416 4.736 4.320 0.000 0.000 0.308 227 A C 0.809 178.411 177.584 0.031 0.000 1.291 227 A CA -0.607 51.449 52.037 0.031 0.000 0.774 227 A CB 0.383 19.401 19.000 0.030 0.000 1.134 227 A HN 0.913 nan 8.150 nan 0.000 0.471 228 K N 1.552 121.958 120.400 0.010 0.000 2.520 228 K HA -0.177 4.143 4.320 0.000 0.000 0.198 228 K C 1.554 178.160 176.600 0.011 0.000 1.045 228 K CA 1.319 57.607 56.287 0.001 0.000 0.934 228 K CB -0.563 31.929 32.500 -0.013 0.000 0.766 228 K HN 0.693 nan 8.250 nan 0.000 0.483 229 A N 1.115 123.946 122.820 0.017 0.000 1.984 229 A HA -0.285 4.035 4.320 0.000 0.000 0.224 229 A C 0.890 178.488 177.584 0.023 0.000 1.256 229 A CA 1.983 54.031 52.037 0.018 0.000 0.679 229 A CB -0.361 18.651 19.000 0.021 0.000 0.829 229 A HN 0.712 nan 8.150 nan 0.000 0.483 230 Q N -2.415 117.406 119.800 0.035 0.000 2.590 230 Q HA 0.422 4.763 4.340 0.000 0.000 0.295 230 Q C -1.921 174.110 176.000 0.051 0.000 0.973 230 Q CA -1.009 54.818 55.803 0.041 0.000 0.768 230 Q CB 1.064 29.830 28.738 0.047 0.000 1.479 230 Q HN 0.185 nan 8.270 nan 0.000 0.419 231 D N 1.471 121.907 120.400 0.059 0.000 2.393 231 D HA 0.325 4.965 4.640 0.000 0.000 0.232 231 D C -1.030 175.346 176.300 0.128 0.000 1.192 231 D CA 0.245 54.291 54.000 0.076 0.000 0.882 231 D CB 1.069 41.921 40.800 0.087 0.000 1.038 231 D HN 0.095 nan 8.370 nan 0.000 0.499 232 V N 1.112 121.105 119.914 0.132 0.000 2.823 232 V HA 0.859 4.979 4.120 0.000 0.000 0.312 232 V C 0.539 176.730 176.094 0.161 0.000 1.072 232 V CA -0.737 61.676 62.300 0.188 0.000 0.937 232 V CB 2.417 34.360 31.823 0.200 0.000 1.013 232 V HN 0.569 nan 8.190 nan 0.000 0.430 233 G N 1.570 110.421 108.800 0.085 0.000 2.696 233 G HA2 0.723 4.683 3.960 0.000 0.000 0.295 233 G HA3 0.723 4.683 3.960 0.000 0.000 0.295 233 G C -1.308 173.538 174.900 -0.089 0.000 1.398 233 G CA -0.189 44.800 45.100 -0.185 0.000 0.920 233 G HN 1.110 nan 8.290 nan 0.000 0.492 234 A N 1.079 123.865 122.820 -0.056 0.000 2.536 234 A HA 0.684 5.004 4.320 0.000 0.000 0.329 234 A C -0.548 176.989 177.584 -0.079 0.000 1.321 234 A CA -0.438 51.569 52.037 -0.050 0.000 0.804 234 A CB 0.779 19.750 19.000 -0.049 0.000 1.126 234 A HN 0.978 nan 8.150 nan 0.000 0.480 235 V N 1.866 121.732 119.914 -0.081 0.000 2.667 235 V HA 0.408 4.529 4.120 0.000 0.000 0.308 235 V C 0.757 176.832 176.094 -0.033 0.000 1.048 235 V CA -0.340 61.909 62.300 -0.086 0.000 0.928 235 V CB 1.692 33.453 31.823 -0.103 0.000 1.004 235 V HN 1.007 nan 8.190 nan 0.000 0.444 236 E N 1.325 121.505 120.200 -0.033 0.000 2.228 236 E HA 0.487 4.837 4.350 0.000 0.000 0.197 236 E C 0.501 177.102 176.600 0.002 0.000 0.909 236 E CA 0.715 57.115 56.400 -0.000 0.000 0.911 236 E CB 1.040 30.752 29.700 0.021 0.000 0.887 236 E HN 0.854 nan 8.360 nan 0.000 0.481 237 A N -0.270 122.540 122.820 -0.018 0.000 2.486 237 A HA 0.495 4.815 4.320 0.000 0.000 0.277 237 A C -1.137 176.411 177.584 -0.060 0.000 1.282 237 A CA -0.613 51.427 52.037 0.005 0.000 0.784 237 A CB 0.657 19.685 19.000 0.047 0.000 1.350 237 A HN 0.150 nan 8.150 nan 0.000 0.454 238 H N -0.639 118.411 119.070 -0.034 0.000 2.481 238 H HA 0.582 5.138 4.556 0.000 0.000 0.339 238 H C -0.856 174.437 175.328 -0.058 0.000 1.131 238 H CA 0.474 56.487 56.048 -0.058 0.000 1.301 238 H CB 1.466 31.205 29.762 -0.039 0.000 1.476 238 H HN 0.601 nan 8.280 nan 0.000 0.529 239 V N 0.711 120.639 119.914 0.025 0.000 3.077 239 V HA 0.383 4.503 4.120 0.000 0.000 0.299 239 V C -0.746 175.358 176.094 0.018 0.000 1.276 239 V CA -0.966 61.350 62.300 0.026 0.000 0.993 239 V CB 1.813 33.649 31.823 0.022 0.000 1.076 239 V HN 0.413 nan 8.190 nan 0.000 0.434 240 V N 1.179 121.127 119.914 0.056 0.000 2.525 240 V HA 0.613 4.733 4.120 0.000 0.000 0.299 240 V C -0.364 175.783 176.094 0.088 0.000 1.034 240 V CA -0.214 62.118 62.300 0.053 0.000 0.863 240 V CB 1.654 33.503 31.823 0.043 0.000 0.999 240 V HN 1.168 nan 8.190 nan 0.000 0.423 241 C N 2.573 121.939 119.300 0.110 0.000 2.561 241 C HA 0.780 5.240 4.460 0.000 0.000 0.319 241 C C 0.429 175.494 174.990 0.125 0.000 1.198 241 C CA -0.702 58.394 59.018 0.131 0.000 1.665 241 C CB 1.785 29.626 27.740 0.168 0.000 2.258 241 C HN 0.792 nan 8.230 nan 0.000 0.493 242 S N 1.311 117.089 115.700 0.130 0.000 2.530 242 S HA 0.729 5.199 4.470 0.000 0.000 0.322 242 S C -0.269 174.444 174.600 0.187 0.000 1.085 242 S CA -0.479 57.811 58.200 0.151 0.000 1.096 242 S CB 1.077 64.352 63.200 0.125 0.000 0.988 242 S HN 0.833 nan 8.310 nan 0.000 0.466 243 V N 0.290 120.321 119.914 0.195 0.000 3.102 243 V HA 1.006 5.126 4.120 0.000 0.000 0.312 243 V C -0.045 176.115 176.094 0.110 0.000 1.135 243 V CA -1.536 60.861 62.300 0.162 0.000 1.022 243 V CB 1.273 33.152 31.823 0.094 0.000 1.056 243 V HN 0.822 nan 8.190 nan 0.000 0.436 244 A N 1.203 123.952 122.820 -0.118 0.000 2.440 244 A HA 0.721 5.041 4.320 0.000 0.000 0.251 244 A C 1.461 178.988 177.584 -0.094 0.000 1.089 244 A CA 0.219 52.041 52.037 -0.358 0.000 0.779 244 A CB 0.638 19.299 19.000 -0.565 0.000 1.022 244 A HN 2.104 nan 8.150 nan 0.000 0.492 245 A N 2.122 124.917 122.820 -0.042 0.000 1.933 245 A HA -0.148 4.172 4.320 0.000 0.000 0.218 245 A C 1.617 179.185 177.584 -0.027 0.000 1.175 245 A CA 2.051 54.090 52.037 0.003 0.000 0.628 245 A CB -0.593 18.383 19.000 -0.040 0.000 0.814 245 A HN 0.919 nan 8.150 nan 0.000 0.444 246 D N -0.413 119.951 120.400 -0.060 0.000 2.144 246 D HA -0.081 4.559 4.640 0.000 0.000 0.200 246 D C 1.797 178.075 176.300 -0.037 0.000 0.978 246 D CA 1.644 55.616 54.000 -0.046 0.000 0.833 246 D CB -0.869 39.903 40.800 -0.046 0.000 0.961 246 D HN 0.288 nan 8.370 nan 0.000 0.470 247 S N -0.069 115.598 115.700 -0.056 0.000 2.383 247 S HA -0.049 4.421 4.470 0.000 0.000 0.227 247 S C 1.730 176.296 174.600 -0.056 0.000 1.026 247 S CA 0.602 58.770 58.200 -0.054 0.000 0.981 247 S CB -0.412 62.752 63.200 -0.059 0.000 0.818 247 S HN 0.266 nan 8.310 nan 0.000 0.472 248 L N 2.098 123.303 121.223 -0.029 0.000 2.042 248 L HA -0.061 4.279 4.340 0.000 0.000 0.210 248 L C 2.285 179.144 176.870 -0.019 0.000 1.076 248 L CA 1.953 56.789 54.840 -0.006 0.000 0.749 248 L CB -1.031 41.069 42.059 0.069 0.000 0.893 248 L HN 0.238 nan 8.230 nan 0.000 0.432 249 A N -0.485 122.328 122.820 -0.011 0.000 1.873 249 A HA -0.061 4.259 4.320 0.000 0.000 0.215 249 A C 2.465 180.025 177.584 -0.041 0.000 1.186 249 A CA 1.877 53.906 52.037 -0.015 0.000 0.616 249 A CB -1.257 17.738 19.000 -0.008 0.000 0.823 249 A HN 0.587 nan 8.150 nan 0.000 0.442 250 A N -0.068 122.716 122.820 -0.060 0.000 1.877 250 A HA 0.132 4.452 4.320 0.000 0.000 0.216 250 A C 2.538 180.003 177.584 -0.199 0.000 1.186 250 A CA 2.287 54.239 52.037 -0.142 0.000 0.620 250 A CB -1.154 17.742 19.000 -0.173 0.000 0.822 250 A HN 1.120 nan 8.150 nan 0.000 0.443 251 A N -0.311 122.415 122.820 -0.156 0.000 1.908 251 A HA -0.114 4.206 4.320 0.000 0.000 0.218 251 A C 2.185 179.701 177.584 -0.113 0.000 1.181 251 A CA 1.649 53.598 52.037 -0.147 0.000 0.627 251 A CB -0.659 18.264 19.000 -0.129 0.000 0.818 251 A HN 0.489 nan 8.150 nan 0.000 0.445 252 L N -0.915 120.256 121.223 -0.086 0.000 2.141 252 L HA -0.137 4.203 4.340 0.000 0.000 0.209 252 L C 2.923 179.770 176.870 -0.038 0.000 1.094 252 L CA 1.426 56.227 54.840 -0.066 0.000 0.763 252 L CB -0.324 41.702 42.059 -0.056 0.000 0.908 252 L HN 0.526 nan 8.230 nan 0.000 0.437 253 S N 0.014 115.694 115.700 -0.034 0.000 2.345 253 S HA -0.074 4.396 4.470 0.000 0.000 0.219 253 S C 1.995 176.650 174.600 0.091 0.000 1.031 253 S CA 0.792 59.003 58.200 0.018 0.000 0.984 253 S CB -0.143 63.050 63.200 -0.011 0.000 0.874 253 S HN 0.275 nan 8.310 nan 0.000 0.451 254 L N 0.917 122.120 121.223 -0.033 0.000 2.042 254 L HA -0.138 4.202 4.340 0.000 0.000 0.210 254 L C 2.414 179.334 176.870 0.082 0.000 1.076 254 L CA 1.048 55.889 54.840 0.001 0.000 0.749 254 L CB -0.670 41.293 42.059 -0.161 0.000 0.893 254 L HN 0.442 nan 8.230 nan 0.000 0.432 255 C N -0.800 118.496 119.300 -0.008 0.000 2.576 255 C HA 0.022 4.482 4.460 0.000 0.000 0.267 255 C C 1.631 176.588 174.990 -0.056 0.000 1.364 255 C CA -0.290 58.701 59.018 -0.044 0.000 1.723 255 C CB -1.422 26.266 27.740 -0.087 0.000 1.778 255 C HN 0.282 nan 8.230 nan 0.000 0.572 256 R N 1.535 122.019 120.500 -0.028 0.000 2.505 256 R HA 0.429 4.769 4.340 0.000 0.000 0.284 256 R C -0.893 175.291 176.300 -0.193 0.000 1.324 256 R CA -0.301 55.753 56.100 -0.077 0.000 1.432 256 R CB -0.217 30.056 30.300 -0.045 0.000 1.107 256 R HN 0.408 nan 8.270 nan 0.000 0.587 257 I N 5.358 125.762 120.570 -0.277 0.000 2.363 257 I HA 0.216 4.386 4.170 0.000 0.000 0.292 257 I C -1.903 174.019 176.117 -0.324 0.000 1.075 257 I CA -2.319 58.669 61.300 -0.521 0.000 1.333 257 I CB 1.154 38.972 38.000 -0.304 0.000 1.415 257 I HN 0.271 nan 8.210 nan 0.000 0.502 258 P HA -0.161 nan 4.420 nan 0.000 0.257 258 P C 0.546 177.781 177.300 -0.107 0.000 1.153 258 P CA 0.728 63.735 63.100 -0.156 0.000 0.762 258 P CB 0.480 32.112 31.700 -0.114 0.000 0.743 259 A N 1.870 124.646 122.820 -0.074 0.000 2.945 259 A HA -0.228 4.092 4.320 0.000 0.000 0.263 259 A C 1.043 178.596 177.584 -0.051 0.000 1.293 259 A CA 1.694 53.702 52.037 -0.049 0.000 0.944 259 A CB -2.277 16.703 19.000 -0.033 0.000 1.093 259 A HN 0.373 nan 8.150 nan 0.000 0.786 260 V N -1.372 118.498 119.914 -0.074 0.000 3.161 260 V HA 0.373 4.493 4.120 0.000 0.000 0.221 260 V C 1.042 177.093 176.094 -0.072 0.000 1.296 260 V CA 1.502 63.761 62.300 -0.068 0.000 1.306 260 V CB 0.806 32.583 31.823 -0.076 0.000 1.171 260 V HN 1.523 nan 8.190 nan 0.000 0.513 261 S N -1.099 114.544 115.700 -0.095 0.000 2.685 261 S HA 0.806 5.276 4.470 0.000 0.000 0.282 261 S C -1.445 173.099 174.600 -0.093 0.000 1.159 261 S CA -0.535 57.611 58.200 -0.090 0.000 0.833 261 S CB 2.379 65.520 63.200 -0.097 0.000 1.151 261 S HN 0.185 nan 8.310 nan 0.000 0.485 262 V N 1.663 121.522 119.914 -0.092 0.000 2.841 262 V HA 0.652 4.772 4.120 0.000 0.000 0.310 262 V C -2.871 173.153 176.094 -0.118 0.000 1.090 262 V CA -2.298 59.947 62.300 -0.093 0.000 0.930 262 V CB 2.392 34.168 31.823 -0.078 0.000 1.014 262 V HN 0.902 nan 8.190 nan 0.000 0.425 263 P HA 0.358 nan 4.420 nan 0.000 0.268 263 P C -1.011 176.172 177.300 -0.196 0.000 1.205 263 P CA 0.302 63.317 63.100 -0.141 0.000 0.771 263 P CB 0.344 31.975 31.700 -0.115 0.000 0.858 264 I N 3.200 123.628 120.570 -0.237 0.000 2.466 264 I HA 0.294 4.464 4.170 0.000 0.000 0.289 264 I C -0.268 175.674 176.117 -0.292 0.000 1.026 264 I CA -0.827 60.273 61.300 -0.334 0.000 1.078 264 I CB 1.625 39.354 38.000 -0.451 0.000 1.249 264 I HN 0.053 nan 8.210 nan 0.000 0.429 265 L N 6.533 127.583 121.223 -0.289 0.000 2.264 265 L HA 0.511 4.851 4.340 0.000 0.000 0.289 265 L C -0.018 176.565 176.870 -0.478 0.000 1.044 265 L CA -0.569 54.042 54.840 -0.381 0.000 0.807 265 L CB 0.789 42.627 42.059 -0.369 0.000 1.192 265 L HN 0.490 nan 8.230 nan 0.000 0.425 266 R N 3.389 123.573 120.500 -0.526 0.000 2.295 266 R HA 0.515 4.855 4.340 0.000 0.000 0.324 266 R C -1.308 174.579 176.300 -0.687 0.000 0.968 266 R CA -0.472 55.318 56.100 -0.517 0.000 0.837 266 R CB 1.303 31.354 30.300 -0.414 0.000 1.133 266 R HN 0.300 nan 8.270 nan 0.000 0.450 267 F N 2.855 122.562 119.950 -0.405 0.000 2.427 267 F HA 0.386 4.913 4.527 0.000 0.000 0.346 267 F C -0.189 175.372 175.800 -0.398 0.000 1.120 267 F CA -0.722 57.118 58.000 -0.266 0.000 1.033 267 F CB 0.877 39.778 39.000 -0.165 0.000 1.126 267 F HN 0.340 nan 8.300 nan 0.000 0.462 268 Y N 1.572 121.941 120.300 0.115 0.000 2.528 268 Y HA 0.451 5.001 4.550 0.000 0.000 0.335 268 Y C 1.469 177.428 175.900 0.097 0.000 1.093 268 Y CA -1.170 56.979 58.100 0.082 0.000 1.134 268 Y CB 1.006 39.492 38.460 0.042 0.000 1.253 268 Y HN 0.409 nan 8.280 nan 0.000 0.478 269 R N 0.480 121.123 120.500 0.239 0.000 2.113 269 R HA -0.179 4.161 4.340 0.000 0.000 0.244 269 R C 1.947 178.335 176.300 0.147 0.000 1.142 269 R CA 2.087 58.283 56.100 0.160 0.000 0.953 269 R CB -0.916 29.465 30.300 0.135 0.000 0.860 269 R HN 0.859 nan 8.270 nan 0.000 0.438 270 S N -0.781 115.011 115.700 0.155 0.000 2.571 270 S HA -0.032 4.438 4.470 0.000 0.000 0.245 270 S C 1.273 175.946 174.600 0.122 0.000 0.976 270 S CA 0.963 59.233 58.200 0.117 0.000 0.954 270 S CB -0.202 63.054 63.200 0.094 0.000 0.756 270 S HN 0.576 nan 8.310 nan 0.000 0.535 271 G N 0.442 109.333 108.800 0.152 0.000 2.137 271 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 271 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 271 G C -0.172 174.818 174.900 0.150 0.000 1.002 271 G CA 0.177 45.366 45.100 0.147 0.000 0.702 271 G HN 0.642 nan 8.290 nan 0.000 0.515 272 I N 0.323 120.993 120.570 0.167 0.000 2.525 272 I HA 0.722 4.892 4.170 0.000 0.000 0.301 272 I C 0.203 176.412 176.117 0.152 0.000 0.992 272 I CA -1.466 59.904 61.300 0.116 0.000 1.162 272 I CB 1.287 39.316 38.000 0.048 0.000 1.332 272 I HN 0.056 nan 8.210 nan 0.000 0.458 273 I N 5.831 126.410 120.570 0.014 0.000 2.646 273 I HA 0.586 4.756 4.170 0.000 0.000 0.299 273 I C -0.515 175.534 176.117 -0.113 0.000 1.036 273 I CA -0.733 60.509 61.300 -0.096 0.000 1.074 273 I CB 2.067 39.920 38.000 -0.245 0.000 1.258 273 I HN 0.562 nan 8.210 nan 0.000 0.430 274 A N 5.456 128.217 122.820 -0.099 0.000 2.375 274 A HA 0.667 4.987 4.320 0.000 0.000 0.291 274 A C -0.882 176.596 177.584 -0.176 0.000 1.160 274 A CA -0.476 51.503 52.037 -0.096 0.000 0.747 274 A CB 1.070 20.114 19.000 0.074 0.000 1.170 274 A HN 0.390 nan 8.150 nan 0.000 0.458 275 V N 3.072 122.876 119.914 -0.183 0.000 2.461 275 V HA 0.359 4.479 4.120 0.000 0.000 0.275 275 V C 0.245 176.246 176.094 -0.155 0.000 1.047 275 V CA -0.304 61.885 62.300 -0.184 0.000 0.955 275 V CB 1.104 32.831 31.823 -0.160 0.000 0.988 275 V HN 0.622 nan 8.190 nan 0.000 0.471 276 V N 3.841 123.656 119.914 -0.164 0.000 2.667 276 V HA 0.708 4.828 4.120 0.000 0.000 0.308 276 V C 0.457 176.465 176.094 -0.143 0.000 1.048 276 V CA -0.627 61.587 62.300 -0.143 0.000 0.928 276 V CB 2.133 33.871 31.823 -0.141 0.000 1.004 276 V HN 0.982 nan 8.190 nan 0.000 0.444 277 A N 3.423 126.168 122.820 -0.125 0.000 2.415 277 A HA 0.603 4.923 4.320 0.000 0.000 0.309 277 A C 0.631 178.145 177.584 -0.116 0.000 1.356 277 A CA 0.153 52.120 52.037 -0.117 0.000 0.998 277 A CB -0.215 18.718 19.000 -0.112 0.000 1.145 277 A HN 1.095 nan 8.150 nan 0.000 0.545 278 G N 2.844 111.569 108.800 -0.125 0.000 2.365 278 G HA2 0.462 4.422 3.960 0.000 0.000 0.293 278 G HA3 0.462 4.422 3.960 0.000 0.000 0.293 278 G C -0.000 174.854 174.900 -0.077 0.000 1.128 278 G CA -0.482 44.553 45.100 -0.108 0.000 0.971 278 G HN 0.720 nan 8.290 nan 0.000 0.422 279 L N 2.762 123.950 121.223 -0.058 0.000 2.410 279 L HA 0.180 4.520 4.340 0.000 0.000 0.273 279 L C 0.584 177.436 176.870 -0.029 0.000 1.152 279 L CA -0.311 54.500 54.840 -0.048 0.000 0.855 279 L CB 0.798 42.830 42.059 -0.045 0.000 1.129 279 L HN 0.269 nan 8.230 nan 0.000 0.463 280 L N 3.203 124.407 121.223 -0.031 0.000 2.349 280 L HA 0.114 4.454 4.340 0.000 0.000 0.275 280 L C 1.608 178.472 176.870 -0.011 0.000 1.115 280 L CA -0.193 54.636 54.840 -0.018 0.000 0.820 280 L CB 1.250 43.294 42.059 -0.024 0.000 1.135 280 L HN 0.673 nan 8.230 nan 0.000 0.445 281 T N 0.107 114.660 114.554 -0.003 0.000 2.737 281 T HA -0.234 4.116 4.350 0.000 0.000 0.269 281 T C 2.027 176.725 174.700 -0.002 0.000 1.040 281 T CA 1.918 64.018 62.100 -0.000 0.000 1.142 281 T CB -0.038 68.832 68.868 0.003 0.000 0.861 281 T HN 0.832 nan 8.240 nan 0.000 0.456 282 S N 1.559 117.256 115.700 -0.005 0.000 2.365 282 S HA -0.028 4.442 4.470 0.000 0.000 0.225 282 S C 1.253 175.849 174.600 -0.006 0.000 1.039 282 S CA 0.994 59.190 58.200 -0.005 0.000 1.033 282 S CB -0.609 62.586 63.200 -0.009 0.000 0.887 282 S HN 0.610 nan 8.310 nan 0.000 0.447 283 A N 0.961 123.775 122.820 -0.011 0.000 2.455 283 A HA 0.557 4.877 4.320 0.000 0.000 0.244 283 A C 1.283 178.864 177.584 -0.004 0.000 1.099 283 A CA 0.103 52.133 52.037 -0.011 0.000 0.786 283 A CB -0.922 18.066 19.000 -0.021 0.000 1.051 283 A HN 0.704 nan 8.150 nan 0.000 0.508 284 G N -1.165 107.636 108.800 0.000 0.000 2.820 284 G HA2 0.283 4.243 3.960 0.000 0.000 0.158 284 G HA3 0.283 4.243 3.960 0.000 0.000 0.158 284 G C -0.263 174.639 174.900 0.004 0.000 1.715 284 G CA 0.845 45.949 45.100 0.006 0.000 1.057 284 G HN 0.766 nan 8.290 nan 0.000 0.525 285 D N -0.482 119.923 120.400 0.008 0.000 2.886 285 D HA 0.301 4.941 4.640 0.000 0.000 0.355 285 D C 0.348 176.652 176.300 0.008 0.000 1.274 285 D CA -0.339 53.665 54.000 0.007 0.000 0.836 285 D CB -0.333 40.474 40.800 0.012 0.000 1.109 285 D HN 0.158 nan 8.370 nan 0.000 0.488 286 L N 0.990 122.213 121.223 -0.001 0.000 2.485 286 L HA 0.271 4.611 4.340 0.000 0.000 0.275 286 L C -1.550 175.312 176.870 -0.014 0.000 1.207 286 L CA -1.302 53.536 54.840 -0.003 0.000 0.855 286 L CB 0.257 42.304 42.059 -0.019 0.000 1.114 286 L HN 0.155 nan 8.230 nan 0.000 0.485 287 P HA 0.221 nan 4.420 nan 0.000 0.214 287 P C -0.784 176.485 177.300 -0.052 0.000 1.807 287 P CA -0.139 62.962 63.100 0.002 0.000 0.921 287 P CB 0.195 31.926 31.700 0.053 0.000 1.835 288 L N 0.522 121.676 121.223 -0.115 0.000 2.346 288 L HA 0.559 4.899 4.340 0.000 0.000 0.276 288 L C -0.693 176.046 176.870 -0.220 0.000 1.006 288 L CA -0.081 54.610 54.840 -0.248 0.000 0.817 288 L CB 1.620 43.473 42.059 -0.344 0.000 1.272 288 L HN -0.177 nan 8.230 nan 0.000 0.421 289 D N 5.302 125.547 120.400 -0.259 0.000 2.441 289 D HA 0.203 4.843 4.640 0.000 0.000 0.287 289 D C -0.823 175.342 176.300 -0.224 0.000 1.198 289 D CA -0.247 53.644 54.000 -0.181 0.000 0.894 289 D CB 1.313 42.049 40.800 -0.107 0.000 1.070 289 D HN 0.306 nan 8.370 nan 0.000 0.499 290 L N 1.180 122.249 121.223 -0.257 0.000 2.367 290 L HA 0.462 4.802 4.340 0.000 0.000 0.275 290 L C -0.323 176.470 176.870 -0.128 0.000 1.129 290 L CA 0.442 55.151 54.840 -0.218 0.000 0.839 290 L CB 1.258 43.199 42.059 -0.198 0.000 1.133 290 L HN 0.048 nan 8.230 nan 0.000 0.453 291 S N 3.432 119.076 115.700 -0.094 0.000 2.536 291 S HA 0.822 5.292 4.470 0.000 0.000 0.271 291 S C -1.611 172.934 174.600 -0.091 0.000 1.134 291 S CA -0.564 57.581 58.200 -0.091 0.000 0.897 291 S CB 1.459 64.612 63.200 -0.078 0.000 1.094 291 S HN 0.453 nan 8.310 nan 0.000 0.473 292 V N 5.056 124.898 119.914 -0.119 0.000 2.482 292 V HA 0.510 4.630 4.120 0.000 0.000 0.295 292 V C -0.600 175.377 176.094 -0.196 0.000 1.026 292 V CA -0.550 61.664 62.300 -0.143 0.000 0.856 292 V CB 1.475 33.209 31.823 -0.148 0.000 1.001 292 V HN 0.825 nan 8.190 nan 0.000 0.424 293 I N 5.613 126.019 120.570 -0.272 0.000 2.325 293 I HA 0.339 4.509 4.170 0.000 0.000 0.291 293 I C -0.290 175.461 176.117 -0.610 0.000 1.019 293 I CA -0.277 60.743 61.300 -0.467 0.000 1.302 293 I CB 1.116 38.712 38.000 -0.672 0.000 1.401 293 I HN 0.375 nan 8.210 nan 0.000 0.485 294 L N 7.473 128.431 121.223 -0.441 0.000 2.270 294 L HA 0.396 4.736 4.340 0.000 0.000 0.286 294 L C -0.210 176.485 176.870 -0.290 0.000 1.059 294 L CA -0.346 54.317 54.840 -0.295 0.000 0.839 294 L CB -0.094 41.881 42.059 -0.139 0.000 1.221 294 L HN 0.434 nan 8.230 nan 0.000 0.431 295 F N 1.325 121.280 119.950 0.009 0.000 2.435 295 F HA 0.061 4.588 4.527 0.000 0.000 0.316 295 F C 1.349 177.188 175.800 0.066 0.000 1.220 295 F CA -0.198 57.818 58.000 0.026 0.000 1.241 295 F CB 0.337 39.350 39.000 0.022 0.000 1.234 295 F HN 0.500 nan 8.300 nan 0.000 0.569 296 N N 0.321 119.194 118.700 0.288 0.000 2.468 296 N HA -0.032 4.708 4.740 0.000 0.000 0.265 296 N C -1.311 174.343 175.510 0.240 0.000 1.199 296 N CA -0.199 52.974 53.050 0.206 0.000 0.928 296 N CB 0.219 38.795 38.487 0.149 0.000 1.059 296 N HN 0.574 nan 8.380 nan 0.000 0.467 297 H N 2.113 121.243 119.070 0.101 0.000 2.589 297 H HA 0.551 5.107 4.556 0.000 0.000 0.351 297 H C -1.290 174.078 175.328 0.066 0.000 1.074 297 H CA -0.549 55.548 56.048 0.082 0.000 1.203 297 H CB 1.503 31.316 29.762 0.085 0.000 1.558 297 H HN 0.612 nan 8.280 nan 0.000 0.522 298 A N 3.509 126.114 122.820 -0.359 0.000 2.325 298 A HA 0.706 5.026 4.320 0.000 0.000 0.333 298 A C -0.026 177.372 177.584 -0.310 0.000 1.155 298 A CA 0.189 52.084 52.037 -0.236 0.000 0.814 298 A CB 0.389 19.311 19.000 -0.129 0.000 1.206 298 A HN 1.069 nan 8.150 nan 0.000 0.482 299 S N 0.000 115.626 115.700 -0.124 0.000 2.498 299 S HA 0.000 4.470 4.470 0.000 0.000 0.327 299 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 299 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517