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 2wqx_1_B DATA FIRST_RESID 36 DATA SEQUENCE ETITVPTPIK QIFSDDAFAE TIKDNLKKKS VTDAVTQNEL NSIDQIIANN DATA SEQUENCE SDIKSVQGIQ YLPNVTKLFL NGNKLTDIKP LANLKNLGWL FLDENKVKDL DATA SEQUENCE SSLKDLKKLK SLSLEHNGIS DINGLVHLPQ LESLYLGNNK ITDITVLSRL DATA SEQUENCE TKLDTLSLED NQIRRIVPLA RLTKLQNLYL SKNHISDLRA LRGLKNLDVL DATA SEQUENCE ELFSQEALNK PINHQSNLVV PNTVKNTDGS LVTPEIISDD GDYEKPNVKW DATA SEQUENCE HLPEFTNEVS FIFYQPVTIG KAKARFHGRV TQPLKE 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 36 E HA 0.000 nan 4.350 nan 0.000 0.291 36 E C 0.000 176.569 176.600 -0.052 0.000 1.382 36 E CA 0.000 56.217 56.400 -0.305 0.000 0.976 36 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 37 T N -0.488 114.152 114.554 0.143 0.000 2.868 37 T HA 0.738 5.106 4.350 0.029 0.000 0.306 37 T C -0.321 174.555 174.700 0.294 0.000 1.224 37 T CA -0.971 61.309 62.100 0.300 0.000 1.012 37 T CB 1.975 70.921 68.868 0.129 0.000 1.221 37 T HN 0.194 nan 8.240 nan 0.000 0.499 38 I N -0.029 120.611 120.570 0.117 0.000 2.460 38 I HA 0.728 4.915 4.170 0.029 0.000 0.298 38 I C 0.656 176.766 176.117 -0.013 0.000 0.989 38 I CA -0.809 60.466 61.300 -0.041 0.000 1.173 38 I CB 2.337 40.203 38.000 -0.224 0.000 1.338 38 I HN 0.906 nan 8.210 nan 0.000 0.456 39 T N 1.945 116.489 114.554 -0.017 0.000 3.084 39 T HA 0.393 4.761 4.350 0.029 0.000 0.270 39 T C 0.210 174.901 174.700 -0.015 0.000 1.008 39 T CA 0.109 62.205 62.100 -0.006 0.000 0.900 39 T CB -0.380 68.491 68.868 0.005 0.000 1.084 39 T HN 0.725 nan 8.240 nan 0.000 0.538 40 V N -2.499 117.398 119.914 -0.029 0.000 2.971 40 V HA 0.729 4.866 4.120 0.029 0.000 0.309 40 V C -3.268 172.804 176.094 -0.037 0.000 1.130 40 V CA -3.124 59.160 62.300 -0.028 0.000 0.964 40 V CB 1.472 33.279 31.823 -0.027 0.000 1.029 40 V HN -0.160 nan 8.190 nan 0.000 0.427 41 P HA 0.308 nan 4.420 nan 0.000 0.261 41 P C -0.334 176.942 177.300 -0.040 0.000 1.183 41 P CA 0.713 63.794 63.100 -0.030 0.000 0.761 41 P CB 0.207 31.895 31.700 -0.020 0.000 0.785 42 T N 4.999 119.522 114.554 -0.051 0.000 2.886 42 T HA 0.407 4.775 4.350 0.029 0.000 0.292 42 T C -2.707 171.964 174.700 -0.048 0.000 1.012 42 T CA -1.754 60.306 62.100 -0.065 0.000 0.982 42 T CB 1.479 70.276 68.868 -0.118 0.000 1.018 42 T HN 0.075 nan 8.240 nan 0.000 0.451 43 P HA 0.205 nan 4.420 nan 0.000 0.263 43 P C 1.036 178.340 177.300 0.007 0.000 1.195 43 P CA 0.002 63.095 63.100 -0.012 0.000 0.762 43 P CB 0.317 32.011 31.700 -0.010 0.000 0.799 44 I N 3.429 124.027 120.570 0.046 0.000 2.143 44 I HA -0.368 3.820 4.170 0.029 0.000 0.245 44 I C 2.236 178.458 176.117 0.175 0.000 1.068 44 I CA 1.869 63.256 61.300 0.145 0.000 1.326 44 I CB -0.393 37.657 38.000 0.084 0.000 1.028 44 I HN 0.503 nan 8.210 nan 0.000 0.412 45 K N 1.096 121.550 120.400 0.090 0.000 2.360 45 K HA -0.255 4.082 4.320 0.029 0.000 0.201 45 K C 2.065 178.698 176.600 0.054 0.000 1.046 45 K CA 1.584 57.921 56.287 0.083 0.000 0.945 45 K CB -0.118 32.411 32.500 0.048 0.000 0.750 45 K HN 0.461 nan 8.250 nan 0.000 0.464 46 Q N 0.548 120.353 119.800 0.009 0.000 2.212 46 Q HA -0.040 4.318 4.340 0.029 0.000 0.199 46 Q C 1.835 177.779 176.000 -0.094 0.000 0.950 46 Q CA 0.740 56.523 55.803 -0.033 0.000 0.863 46 Q CB 0.070 28.777 28.738 -0.052 0.000 0.944 46 Q HN 0.431 nan 8.270 nan 0.000 0.465 47 I N -0.270 120.193 120.570 -0.178 0.000 2.277 47 I HA -0.078 4.110 4.170 0.029 0.000 0.243 47 I C 0.088 175.924 176.117 -0.468 0.000 1.094 47 I CA 0.450 61.475 61.300 -0.458 0.000 1.393 47 I CB 0.156 37.671 38.000 -0.809 0.000 1.078 47 I HN 0.028 nan 8.210 nan 0.000 0.417 48 F N 1.552 121.524 119.950 0.038 0.000 2.303 48 F HA 0.162 4.706 4.527 0.027 0.000 0.368 48 F C 1.694 177.564 175.800 0.116 0.000 1.105 48 F CA -0.616 57.453 58.000 0.115 0.000 1.153 48 F CB 0.552 39.560 39.000 0.013 0.000 1.362 48 F HN -0.060 nan 8.300 nan 0.000 0.511 49 S N -0.323 115.509 115.700 0.220 0.000 2.402 49 S HA -0.149 4.338 4.470 0.029 0.000 0.229 49 S C 0.651 175.344 174.600 0.156 0.000 1.021 49 S CA 0.572 58.858 58.200 0.144 0.000 0.974 49 S CB -0.201 63.060 63.200 0.101 0.000 0.800 49 S HN 0.520 nan 8.310 nan 0.000 0.484 50 D N 1.728 122.257 120.400 0.215 0.000 2.343 50 D HA 0.187 4.845 4.640 0.029 0.000 0.255 50 D C 0.435 176.849 176.300 0.190 0.000 1.187 50 D CA -0.091 54.020 54.000 0.185 0.000 0.875 50 D CB 1.317 42.235 40.800 0.197 0.000 1.136 50 D HN 0.128 nan 8.370 nan 0.000 0.469 51 D N 2.992 123.466 120.400 0.124 0.000 2.178 51 D HA -0.109 4.548 4.640 0.029 0.000 0.202 51 D C 1.722 178.078 176.300 0.093 0.000 0.974 51 D CA 1.346 55.404 54.000 0.096 0.000 0.841 51 D CB 0.253 41.091 40.800 0.064 0.000 0.953 51 D HN 0.459 nan 8.370 nan 0.000 0.478 52 A N -0.492 122.393 122.820 0.107 0.000 1.930 52 A HA -0.106 4.231 4.320 0.029 0.000 0.217 52 A C 2.047 179.730 177.584 0.164 0.000 1.175 52 A CA 0.844 52.945 52.037 0.107 0.000 0.627 52 A CB -0.958 18.100 19.000 0.097 0.000 0.815 52 A HN 0.352 nan 8.150 nan 0.000 0.443 53 F N 0.931 120.895 119.950 0.023 0.000 2.206 53 F HA 0.038 4.582 4.527 0.028 0.000 0.298 53 F C 2.546 178.304 175.800 -0.070 0.000 1.090 53 F CA 0.458 58.456 58.000 -0.002 0.000 1.323 53 F CB -0.695 38.344 39.000 0.065 0.000 1.028 53 F HN 0.255 nan 8.300 nan 0.000 0.492 54 A N 0.125 122.958 122.820 0.023 0.000 1.917 54 A HA -0.218 4.120 4.320 0.029 0.000 0.219 54 A C 2.232 179.716 177.584 -0.167 0.000 1.182 54 A CA 1.968 53.952 52.037 -0.087 0.000 0.633 54 A CB -0.750 18.287 19.000 0.063 0.000 0.819 54 A HN 0.410 nan 8.150 nan 0.000 0.448 55 E N -0.611 119.541 120.200 -0.080 0.000 2.072 55 E HA -0.123 4.244 4.350 0.029 0.000 0.191 55 E C 2.211 178.737 176.600 -0.123 0.000 0.985 55 E CA 1.639 57.995 56.400 -0.074 0.000 0.801 55 E CB -0.802 28.886 29.700 -0.020 0.000 0.750 55 E HN 0.622 nan 8.360 nan 0.000 0.452 56 T N 2.290 116.765 114.554 -0.132 0.000 2.665 56 T HA -0.169 4.199 4.350 0.029 0.000 0.268 56 T C 1.948 176.466 174.700 -0.303 0.000 1.035 56 T CA 1.137 63.139 62.100 -0.163 0.000 1.151 56 T CB -0.130 68.685 68.868 -0.088 0.000 0.862 56 T HN 0.058 nan 8.240 nan 0.000 0.438 57 I N 1.281 121.521 120.570 -0.551 0.000 2.179 57 I HA -0.115 4.073 4.170 0.029 0.000 0.242 57 I C 2.468 178.392 176.117 -0.322 0.000 1.088 57 I CA 1.394 62.328 61.300 -0.610 0.000 1.357 57 I CB -1.089 36.255 38.000 -1.093 0.000 1.051 57 I HN 0.303 nan 8.210 nan 0.000 0.409 58 K N 0.938 121.192 120.400 -0.242 0.000 2.044 58 K HA -0.241 4.096 4.320 0.029 0.000 0.210 58 K C 1.643 178.178 176.600 -0.108 0.000 1.049 58 K CA 2.050 58.255 56.287 -0.136 0.000 0.927 58 K CB -0.011 32.431 32.500 -0.095 0.000 0.713 58 K HN 0.242 nan 8.250 nan 0.000 0.443 59 D N 0.340 120.675 120.400 -0.108 0.000 2.117 59 D HA -0.176 4.482 4.640 0.029 0.000 0.198 59 D C 1.751 178.000 176.300 -0.085 0.000 0.982 59 D CA 0.734 54.685 54.000 -0.082 0.000 0.828 59 D CB -0.548 40.211 40.800 -0.068 0.000 0.967 59 D HN 0.328 nan 8.370 nan 0.000 0.464 60 N N 0.768 119.400 118.700 -0.113 0.000 2.104 60 N HA -0.127 4.631 4.740 0.029 0.000 0.190 60 N C 1.448 176.910 175.510 -0.081 0.000 1.024 60 N CA 0.701 53.691 53.050 -0.100 0.000 0.853 60 N CB -0.072 38.336 38.487 -0.132 0.000 1.008 60 N HN 0.205 nan 8.380 nan 0.000 0.424 61 L N 0.907 122.075 121.223 -0.091 0.000 2.611 61 L HA 0.140 4.498 4.340 0.029 0.000 0.229 61 L C 0.327 177.166 176.870 -0.051 0.000 1.137 61 L CA -0.000 54.800 54.840 -0.065 0.000 0.901 61 L CB 0.105 42.124 42.059 -0.067 0.000 1.098 61 L HN 0.012 nan 8.230 nan 0.000 0.456 62 K N -1.152 119.216 120.400 -0.054 0.000 3.130 62 K HA -0.164 4.174 4.320 0.029 0.000 0.282 62 K C -0.041 176.537 176.600 -0.038 0.000 1.145 62 K CA 0.796 57.058 56.287 -0.042 0.000 0.831 62 K CB -1.579 30.901 32.500 -0.033 0.000 1.226 62 K HN 0.233 nan 8.250 nan 0.000 0.478 63 K N 1.473 121.847 120.400 -0.044 0.000 2.219 63 K HA 0.130 4.468 4.320 0.029 0.000 0.258 63 K C 1.571 178.153 176.600 -0.031 0.000 1.008 63 K CA -0.040 56.226 56.287 -0.035 0.000 0.928 63 K CB 0.494 32.971 32.500 -0.038 0.000 0.983 63 K HN 0.091 nan 8.250 nan 0.000 0.484 64 K N 0.265 120.651 120.400 -0.024 0.000 2.103 64 K HA -0.037 4.301 4.320 0.029 0.000 0.204 64 K C 1.048 177.637 176.600 -0.020 0.000 1.052 64 K CA 0.738 57.013 56.287 -0.020 0.000 0.945 64 K CB 0.163 32.654 32.500 -0.015 0.000 0.722 64 K HN 0.455 nan 8.250 nan 0.000 0.443 65 S N -0.805 114.883 115.700 -0.019 0.000 2.588 65 S HA 0.201 4.688 4.470 0.029 0.000 0.275 65 S C 0.617 175.207 174.600 -0.016 0.000 1.130 65 S CA -0.828 57.362 58.200 -0.016 0.000 0.855 65 S CB 1.863 65.057 63.200 -0.010 0.000 1.116 65 S HN -0.013 nan 8.310 nan 0.000 0.472 66 V N 1.233 121.140 119.914 -0.012 0.000 3.141 66 V HA 0.063 4.201 4.120 0.029 0.000 0.265 66 V C 1.936 178.035 176.094 0.007 0.000 1.126 66 V CA 1.832 64.129 62.300 -0.004 0.000 1.141 66 V CB -1.809 30.017 31.823 0.005 0.000 0.743 66 V HN 0.967 nan 8.190 nan 0.000 0.492 67 T N -3.171 111.384 114.554 0.002 0.000 3.113 67 T HA 0.040 4.408 4.350 0.029 0.000 0.256 67 T C 0.443 175.142 174.700 -0.002 0.000 1.131 67 T CA 0.079 62.180 62.100 0.002 0.000 1.074 67 T CB -0.576 68.292 68.868 0.000 0.000 0.944 67 T HN 0.436 nan 8.240 nan 0.000 0.516 68 D N 2.613 123.010 120.400 -0.004 0.000 2.425 68 D HA 0.491 5.149 4.640 0.029 0.000 0.247 68 D C 0.204 176.501 176.300 -0.005 0.000 1.147 68 D CA 0.054 54.050 54.000 -0.007 0.000 0.879 68 D CB 0.986 41.779 40.800 -0.011 0.000 1.179 68 D HN 0.514 nan 8.370 nan 0.000 0.456 69 A N 2.157 124.972 122.820 -0.009 0.000 2.440 69 A HA 0.462 4.800 4.320 0.029 0.000 0.251 69 A C 0.222 177.801 177.584 -0.009 0.000 1.089 69 A CA -0.409 51.621 52.037 -0.012 0.000 0.779 69 A CB 0.261 19.252 19.000 -0.015 0.000 1.022 69 A HN 0.408 nan 8.150 nan 0.000 0.492 70 V N 0.185 120.093 119.914 -0.010 0.000 3.046 70 V HA 0.930 5.068 4.120 0.029 0.000 0.316 70 V C 0.124 176.209 176.094 -0.015 0.000 1.104 70 V CA -0.092 62.206 62.300 -0.004 0.000 1.006 70 V CB 1.410 33.244 31.823 0.019 0.000 1.058 70 V HN 1.230 nan 8.190 nan 0.000 0.440 71 T N -1.287 113.263 114.554 -0.007 0.000 2.950 71 T HA 0.441 4.808 4.350 0.029 0.000 0.288 71 T C 0.624 175.326 174.700 0.002 0.000 1.035 71 T CA -0.095 61.999 62.100 -0.009 0.000 1.028 71 T CB 1.871 70.736 68.868 -0.004 0.000 1.109 71 T HN 0.735 nan 8.240 nan 0.000 0.514 72 Q N 0.818 120.620 119.800 0.004 0.000 2.135 72 Q HA -0.128 4.229 4.340 0.029 0.000 0.204 72 Q C 1.884 177.905 176.000 0.035 0.000 0.981 72 Q CA 2.012 57.833 55.803 0.030 0.000 0.856 72 Q CB -0.617 28.145 28.738 0.039 0.000 0.902 72 Q HN 0.713 nan 8.270 nan 0.000 0.425 73 N N 0.326 119.039 118.700 0.022 0.000 2.104 73 N HA -0.168 4.590 4.740 0.029 0.000 0.190 73 N C 1.438 176.960 175.510 0.020 0.000 1.024 73 N CA 1.606 54.668 53.050 0.019 0.000 0.853 73 N CB -0.160 38.334 38.487 0.011 0.000 1.008 73 N HN 0.496 nan 8.380 nan 0.000 0.424 74 E N 0.474 120.684 120.200 0.018 0.000 2.072 74 E HA -0.021 4.347 4.350 0.029 0.000 0.190 74 E C 2.058 178.676 176.600 0.029 0.000 0.982 74 E CA 0.449 56.858 56.400 0.016 0.000 0.803 74 E CB -0.099 29.606 29.700 0.008 0.000 0.755 74 E HN 0.289 nan 8.360 nan 0.000 0.453 75 L N 1.325 122.579 121.223 0.052 0.000 2.083 75 L HA -0.171 4.186 4.340 0.029 0.000 0.209 75 L C 1.939 178.857 176.870 0.080 0.000 1.083 75 L CA 0.664 55.558 54.840 0.091 0.000 0.752 75 L CB -0.435 41.708 42.059 0.141 0.000 0.899 75 L HN 0.121 nan 8.230 nan 0.000 0.433 76 N N -0.215 118.522 118.700 0.062 0.000 2.364 76 N HA -0.143 4.615 4.740 0.029 0.000 0.183 76 N C 2.010 177.539 175.510 0.032 0.000 1.022 76 N CA 1.501 54.580 53.050 0.048 0.000 0.883 76 N CB -0.217 38.293 38.487 0.038 0.000 0.965 76 N HN 0.364 nan 8.380 nan 0.000 0.438 77 S N -0.227 115.488 115.700 0.025 0.000 2.561 77 S HA 0.094 4.582 4.470 0.029 0.000 0.225 77 S C 0.767 175.373 174.600 0.011 0.000 0.977 77 S CA -0.196 58.012 58.200 0.013 0.000 0.926 77 S CB -0.322 62.882 63.200 0.005 0.000 0.769 77 S HN 0.150 nan 8.310 nan 0.000 0.533 78 I N 2.596 123.179 120.570 0.021 0.000 2.436 78 I HA 0.175 4.362 4.170 0.029 0.000 0.289 78 I C 1.033 177.164 176.117 0.024 0.000 1.083 78 I CA -0.052 61.259 61.300 0.018 0.000 1.372 78 I CB 1.016 39.031 38.000 0.026 0.000 1.408 78 I HN 0.202 nan 8.210 nan 0.000 0.516 79 D N 4.484 124.891 120.400 0.012 0.000 2.338 79 D HA 0.003 4.660 4.640 0.029 0.000 0.208 79 D C 0.432 176.745 176.300 0.021 0.000 0.997 79 D CA 0.599 54.601 54.000 0.004 0.000 0.880 79 D CB 0.624 41.415 40.800 -0.016 0.000 0.980 79 D HN 0.577 nan 8.370 nan 0.000 0.509 80 Q N 0.102 119.925 119.800 0.039 0.000 2.309 80 Q HA 0.490 4.847 4.340 0.029 0.000 0.273 80 Q C -1.771 174.278 176.000 0.081 0.000 1.040 80 Q CA -0.691 55.163 55.803 0.084 0.000 0.834 80 Q CB 1.730 30.506 28.738 0.065 0.000 1.345 80 Q HN 0.089 nan 8.270 nan 0.000 0.414 81 I N 4.797 125.460 120.570 0.155 0.000 2.447 81 I HA 0.408 4.595 4.170 0.029 0.000 0.287 81 I C -0.744 175.488 176.117 0.192 0.000 1.023 81 I CA -0.654 60.730 61.300 0.141 0.000 1.083 81 I CB 1.772 39.892 38.000 0.200 0.000 1.245 81 I HN 0.561 nan 8.210 nan 0.000 0.434 82 I N 6.298 126.888 120.570 0.034 0.000 2.371 82 I HA 0.461 4.649 4.170 0.029 0.000 0.282 82 I C 0.297 176.440 176.117 0.045 0.000 1.031 82 I CA -0.122 61.142 61.300 -0.060 0.000 1.180 82 I CB 1.343 39.136 38.000 -0.346 0.000 1.336 82 I HN 0.670 nan 8.210 nan 0.000 0.467 83 A N 5.059 127.970 122.820 0.151 0.000 3.365 83 A HA 0.394 4.732 4.320 0.029 0.000 0.258 83 A C -0.424 177.243 177.584 0.139 0.000 0.964 83 A CA -0.668 51.448 52.037 0.132 0.000 0.988 83 A CB -0.153 18.953 19.000 0.177 0.000 1.193 83 A HN 0.570 nan 8.150 nan 0.000 0.508 84 N N 1.943 120.722 118.700 0.132 0.000 2.508 84 N HA 0.123 4.881 4.740 0.029 0.000 0.264 84 N C 0.030 175.584 175.510 0.072 0.000 1.216 84 N CA 0.219 53.339 53.050 0.116 0.000 0.943 84 N CB 0.300 38.856 38.487 0.114 0.000 1.113 84 N HN 0.448 nan 8.380 nan 0.000 0.447 85 N N -0.184 118.552 118.700 0.060 0.000 2.738 85 N HA -0.158 4.600 4.740 0.029 0.000 0.249 85 N C -0.683 174.851 175.510 0.040 0.000 1.047 85 N CA 0.564 53.639 53.050 0.041 0.000 0.707 85 N CB -1.084 37.421 38.487 0.030 0.000 0.937 85 N HN 0.409 nan 8.380 nan 0.000 0.545 86 S N -0.503 115.227 115.700 0.050 0.000 2.730 86 S HA 0.067 4.555 4.470 0.029 0.000 0.244 86 S C 0.337 174.969 174.600 0.053 0.000 1.022 86 S CA -0.099 58.134 58.200 0.054 0.000 1.014 86 S CB 0.710 63.955 63.200 0.075 0.000 0.963 86 S HN 0.471 nan 8.310 nan 0.000 0.540 87 D N 1.499 121.924 120.400 0.042 0.000 2.772 87 D HA -0.176 4.482 4.640 0.029 0.000 0.233 87 D C -0.571 175.755 176.300 0.043 0.000 1.143 87 D CA 0.438 54.460 54.000 0.037 0.000 0.700 87 D CB -1.556 39.264 40.800 0.033 0.000 1.076 87 D HN 0.477 nan 8.370 nan 0.000 0.430 88 I N -0.008 120.587 120.570 0.042 0.000 2.371 88 I HA 0.140 4.328 4.170 0.029 0.000 0.290 88 I C 1.463 177.580 176.117 0.000 0.000 1.028 88 I CA -0.263 61.057 61.300 0.033 0.000 1.345 88 I CB 1.433 39.441 38.000 0.012 0.000 1.407 88 I HN -0.106 nan 8.210 nan 0.000 0.501 89 K N 3.165 123.568 120.400 0.006 0.000 2.360 89 K HA 0.219 4.557 4.320 0.029 0.000 0.196 89 K C 0.000 176.588 176.600 -0.021 0.000 1.049 89 K CA 0.140 56.425 56.287 -0.004 0.000 1.049 89 K CB 0.549 33.056 32.500 0.013 0.000 0.881 89 K HN 0.532 nan 8.250 nan 0.000 0.542 90 S N -0.394 115.285 115.700 -0.034 0.000 2.562 90 S HA 0.253 4.741 4.470 0.029 0.000 0.274 90 S C -0.519 173.999 174.600 -0.137 0.000 1.160 90 S CA -0.530 57.640 58.200 -0.050 0.000 0.933 90 S CB 1.283 64.493 63.200 0.016 0.000 1.100 90 S HN 0.144 nan 8.310 nan 0.000 0.468 91 V N 2.304 122.071 119.914 -0.244 0.000 3.170 91 V HA 0.473 4.611 4.120 0.029 0.000 0.354 91 V C 0.406 176.503 176.094 0.006 0.000 1.350 91 V CA -0.227 61.774 62.300 -0.498 0.000 1.244 91 V CB -0.485 30.981 31.823 -0.595 0.000 1.222 91 V HN 0.782 nan 8.190 nan 0.000 0.478 92 Q N 1.881 121.747 119.800 0.110 0.000 2.286 92 Q HA 0.436 4.794 4.340 0.029 0.000 0.290 92 Q C 1.291 177.461 176.000 0.285 0.000 1.049 92 Q CA 1.745 57.644 55.803 0.160 0.000 0.923 92 Q CB 0.415 29.218 28.738 0.108 0.000 1.183 92 Q HN 1.200 nan 8.270 nan 0.000 0.383 93 G N 3.943 112.857 108.800 0.190 0.000 2.232 93 G HA2 -0.289 3.688 3.960 0.029 0.000 0.226 93 G HA3 -0.289 3.688 3.960 0.029 0.000 0.226 93 G C 0.725 175.809 174.900 0.307 0.000 0.996 93 G CA 0.146 45.276 45.100 0.049 0.000 0.626 93 G HN 0.705 nan 8.290 nan 0.000 0.509 94 I N 1.189 122.087 120.570 0.545 0.000 2.700 94 I HA -0.142 4.046 4.170 0.029 0.000 0.261 94 I C 2.541 178.815 176.117 0.262 0.000 1.219 94 I CA 1.974 63.607 61.300 0.554 0.000 1.463 94 I CB 0.027 38.300 38.000 0.455 0.000 1.092 94 I HN 0.379 nan 8.210 nan 0.000 0.452 95 Q N -0.221 119.636 119.800 0.095 0.000 2.234 95 Q HA -0.211 4.146 4.340 0.029 0.000 0.206 95 Q C 1.038 176.941 176.000 -0.161 0.000 0.980 95 Q CA 1.614 57.354 55.803 -0.104 0.000 0.869 95 Q CB -0.323 28.247 28.738 -0.281 0.000 0.912 95 Q HN 0.605 nan 8.270 nan 0.000 0.436 96 Y N -0.783 119.545 120.300 0.047 0.000 2.470 96 Y HA 0.158 4.727 4.550 0.031 0.000 0.302 96 Y C -0.250 175.700 175.900 0.084 0.000 1.194 96 Y CA -0.231 57.890 58.100 0.035 0.000 1.271 96 Y CB 0.451 38.897 38.460 -0.023 0.000 1.092 96 Y HN -0.012 nan 8.280 nan 0.000 0.513 97 L N 2.332 123.686 121.223 0.219 0.000 2.504 97 L HA 0.309 4.666 4.340 0.029 0.000 0.249 97 L C -1.689 175.242 176.870 0.102 0.000 1.120 97 L CA -1.862 53.083 54.840 0.174 0.000 0.997 97 L CB 0.744 42.926 42.059 0.205 0.000 1.349 97 L HN -0.108 nan 8.230 nan 0.000 0.439 98 P HA -0.041 nan 4.420 nan 0.000 0.226 98 P C 0.471 177.789 177.300 0.030 0.000 1.153 98 P CA 0.944 64.068 63.100 0.039 0.000 0.777 98 P CB 0.458 32.176 31.700 0.030 0.000 0.794 99 N N -0.502 118.219 118.700 0.036 0.000 2.280 99 N HA 0.025 4.783 4.740 0.029 0.000 0.192 99 N C 0.285 175.805 175.510 0.016 0.000 1.109 99 N CA -0.110 52.952 53.050 0.019 0.000 0.855 99 N CB 0.242 38.738 38.487 0.016 0.000 0.974 99 N HN 0.033 nan 8.380 nan 0.000 0.482 100 V N 2.435 122.370 119.914 0.035 0.000 2.540 100 V HA -0.014 4.124 4.120 0.029 0.000 0.297 100 V C 1.397 177.493 176.094 0.005 0.000 1.024 100 V CA 0.955 63.278 62.300 0.037 0.000 1.105 100 V CB 0.700 32.571 31.823 0.079 0.000 0.938 100 V HN 0.418 nan 8.190 nan 0.000 0.482 101 T N 3.032 117.571 114.554 -0.026 0.000 2.985 101 T HA 0.351 4.718 4.350 0.029 0.000 0.254 101 T C 0.400 175.029 174.700 -0.119 0.000 1.021 101 T CA -0.058 61.990 62.100 -0.086 0.000 0.957 101 T CB 0.109 68.890 68.868 -0.145 0.000 1.047 101 T HN 0.607 nan 8.240 nan 0.000 0.511 102 K N 1.080 121.463 120.400 -0.028 0.000 2.565 102 K HA 0.601 4.939 4.320 0.029 0.000 0.249 102 K C -1.769 174.966 176.600 0.226 0.000 0.958 102 K CA -0.480 55.847 56.287 0.067 0.000 0.806 102 K CB 2.464 35.051 32.500 0.144 0.000 1.194 102 K HN 0.135 nan 8.250 nan 0.000 0.434 103 L N 4.073 125.389 121.223 0.156 0.000 2.343 103 L HA 0.507 4.865 4.340 0.029 0.000 0.278 103 L C -1.028 176.011 176.870 0.283 0.000 0.996 103 L CA -0.667 54.317 54.840 0.240 0.000 0.831 103 L CB 0.960 43.092 42.059 0.122 0.000 1.232 103 L HN 0.550 nan 8.230 nan 0.000 0.413 104 F N 5.101 125.204 119.950 0.255 0.000 2.293 104 F HA 0.368 4.916 4.527 0.035 0.000 0.370 104 F C 0.511 176.431 175.800 0.200 0.000 1.090 104 F CA -0.431 57.772 58.000 0.338 0.000 1.133 104 F CB 0.787 39.957 39.000 0.284 0.000 1.360 104 F HN 0.360 nan 8.300 nan 0.000 0.489 105 L N 2.623 124.026 121.223 0.300 0.000 3.218 105 L HA 0.258 4.615 4.340 0.029 0.000 0.279 105 L C -0.076 176.875 176.870 0.135 0.000 1.287 105 L CA -0.410 54.538 54.840 0.179 0.000 1.024 105 L CB -0.428 41.689 42.059 0.097 0.000 1.409 105 L HN 0.415 nan 8.230 nan 0.000 0.580 106 N N 1.298 120.092 118.700 0.156 0.000 2.508 106 N HA 0.231 4.989 4.740 0.029 0.000 0.264 106 N C 1.177 176.730 175.510 0.072 0.000 1.216 106 N CA 0.998 54.107 53.050 0.098 0.000 0.943 106 N CB 1.163 39.693 38.487 0.072 0.000 1.113 106 N HN 0.362 nan 8.380 nan 0.000 0.447 107 G N 0.576 109.406 108.800 0.050 0.000 2.225 107 G HA2 -0.246 3.732 3.960 0.029 0.000 0.264 107 G HA3 -0.246 3.732 3.960 0.029 0.000 0.264 107 G C 0.020 174.942 174.900 0.036 0.000 1.060 107 G CA -0.148 44.976 45.100 0.040 0.000 0.833 107 G HN 0.622 nan 8.290 nan 0.000 0.498 108 N N -0.701 118.018 118.700 0.032 0.000 3.061 108 N HA 0.509 5.266 4.740 0.029 0.000 0.346 108 N C 0.511 176.025 175.510 0.007 0.000 1.392 108 N CA -0.664 52.400 53.050 0.022 0.000 0.762 108 N CB 0.649 39.149 38.487 0.022 0.000 1.367 108 N HN 0.151 nan 8.380 nan 0.000 0.607 109 K N 0.669 121.068 120.400 -0.001 0.000 2.758 109 K HA 0.392 4.730 4.320 0.029 0.000 0.208 109 K C -0.501 176.089 176.600 -0.017 0.000 1.091 109 K CA -0.130 56.152 56.287 -0.008 0.000 1.059 109 K CB 0.172 32.671 32.500 -0.002 0.000 0.801 109 K HN 0.260 nan 8.250 nan 0.000 0.470 110 L N 1.078 122.287 121.223 -0.022 0.000 2.380 110 L HA 0.085 4.442 4.340 0.029 0.000 0.273 110 L C 1.552 178.407 176.870 -0.025 0.000 1.138 110 L CA 0.247 55.068 54.840 -0.032 0.000 0.832 110 L CB 1.037 43.070 42.059 -0.044 0.000 1.124 110 L HN 0.279 nan 8.230 nan 0.000 0.454 111 T N -3.249 111.291 114.554 -0.024 0.000 2.999 111 T HA 0.102 4.469 4.350 0.029 0.000 0.247 111 T C 0.171 174.861 174.700 -0.018 0.000 1.012 111 T CA -0.212 61.876 62.100 -0.019 0.000 1.048 111 T CB 0.260 69.119 68.868 -0.016 0.000 1.020 111 T HN 0.426 nan 8.240 nan 0.000 0.478 112 D N 1.411 121.798 120.400 -0.022 0.000 2.425 112 D HA 0.381 5.038 4.640 0.029 0.000 0.240 112 D C 0.443 176.727 176.300 -0.027 0.000 1.080 112 D CA -1.092 52.896 54.000 -0.020 0.000 0.836 112 D CB 1.247 42.038 40.800 -0.016 0.000 1.125 112 D HN 0.480 nan 8.370 nan 0.000 0.525 113 I N 0.422 120.978 120.570 -0.023 0.000 3.941 113 I HA 0.284 4.471 4.170 0.029 0.000 0.335 113 I C 1.399 177.503 176.117 -0.022 0.000 1.402 113 I CA -0.612 60.672 61.300 -0.026 0.000 1.112 113 I CB 0.322 38.309 38.000 -0.022 0.000 1.043 113 I HN 0.063 nan 8.210 nan 0.000 0.395 114 K N 1.838 122.225 120.400 -0.021 0.000 2.160 114 K HA -0.074 4.264 4.320 0.029 0.000 0.206 114 K C -0.622 175.964 176.600 -0.023 0.000 1.047 114 K CA 1.550 57.823 56.287 -0.022 0.000 0.930 114 K CB -1.090 31.398 32.500 -0.020 0.000 0.720 114 K HN 0.376 nan 8.250 nan 0.000 0.450 115 P HA -0.111 nan 4.420 nan 0.000 0.228 115 P C 0.696 177.992 177.300 -0.008 0.000 1.151 115 P CA 0.996 64.089 63.100 -0.012 0.000 0.770 115 P CB 0.056 31.760 31.700 0.006 0.000 0.786 116 L N -2.148 119.069 121.223 -0.011 0.000 2.567 116 L HA 0.160 4.518 4.340 0.029 0.000 0.225 116 L C 2.224 179.085 176.870 -0.014 0.000 1.119 116 L CA 0.336 55.173 54.840 -0.005 0.000 0.871 116 L CB -0.785 41.269 42.059 -0.008 0.000 1.036 116 L HN -0.059 nan 8.230 nan 0.000 0.459 117 A N 0.726 123.531 122.820 -0.024 0.000 1.978 117 A HA -0.175 4.163 4.320 0.029 0.000 0.220 117 A C 1.716 179.281 177.584 -0.032 0.000 1.170 117 A CA 1.626 53.644 52.037 -0.031 0.000 0.636 117 A CB -0.299 18.678 19.000 -0.038 0.000 0.810 117 A HN 0.444 nan 8.150 nan 0.000 0.448 118 N N -0.300 118.380 118.700 -0.034 0.000 2.238 118 N HA 0.202 4.960 4.740 0.029 0.000 0.222 118 N C -0.461 175.035 175.510 -0.024 0.000 1.133 118 N CA 0.024 53.053 53.050 -0.035 0.000 0.854 118 N CB 0.439 38.897 38.487 -0.049 0.000 1.041 118 N HN 0.389 nan 8.380 nan 0.000 0.510 119 L N 1.561 122.776 121.223 -0.013 0.000 2.384 119 L HA 0.189 4.547 4.340 0.029 0.000 0.258 119 L C 1.408 178.275 176.870 -0.005 0.000 1.266 119 L CA -0.060 54.779 54.840 -0.000 0.000 1.162 119 L CB 0.119 42.187 42.059 0.016 0.000 1.375 119 L HN -0.173 nan 8.230 nan 0.000 0.420 120 K N 0.564 120.959 120.400 -0.009 0.000 2.362 120 K HA -0.040 4.298 4.320 0.029 0.000 0.200 120 K C 0.892 177.485 176.600 -0.010 0.000 1.046 120 K CA 0.668 56.949 56.287 -0.011 0.000 0.952 120 K CB 0.200 32.693 32.500 -0.012 0.000 0.753 120 K HN 0.558 nan 8.250 nan 0.000 0.466 121 N N 0.973 119.667 118.700 -0.011 0.000 2.398 121 N HA 0.021 4.779 4.740 0.029 0.000 0.188 121 N C 0.443 175.935 175.510 -0.029 0.000 1.122 121 N CA 0.110 53.149 53.050 -0.019 0.000 0.866 121 N CB 0.230 38.705 38.487 -0.020 0.000 0.970 121 N HN 0.145 nan 8.380 nan 0.000 0.462 122 L N 0.802 122.013 121.223 -0.021 0.000 2.628 122 L HA -0.050 4.308 4.340 0.029 0.000 0.274 122 L C 1.478 178.327 176.870 -0.035 0.000 1.209 122 L CA 0.029 54.852 54.840 -0.028 0.000 0.930 122 L CB 0.568 42.616 42.059 -0.017 0.000 1.183 122 L HN 0.170 nan 8.230 nan 0.000 0.492 123 G N 3.981 112.741 108.800 -0.067 0.000 2.780 123 G HA2 0.030 4.008 3.960 0.029 0.000 0.198 123 G HA3 0.030 4.008 3.960 0.029 0.000 0.198 123 G C -0.477 174.485 174.900 0.105 0.000 1.067 123 G CA -0.125 44.950 45.100 -0.043 0.000 0.765 123 G HN 0.463 nan 8.290 nan 0.000 0.581 124 W N 0.071 121.241 121.300 -0.218 0.000 2.739 124 W HA 0.769 5.428 4.660 -0.001 0.000 0.331 124 W C -1.310 174.815 176.519 -0.655 0.000 1.049 124 W CA -1.761 55.286 57.345 -0.496 0.000 1.234 124 W CB 1.360 30.468 29.460 -0.588 0.000 1.404 124 W HN -0.059 nan 8.180 nan 0.000 0.477 125 L N 4.468 125.350 121.223 -0.569 0.000 2.446 125 L HA 0.621 4.979 4.340 0.029 0.000 0.268 125 L C -1.991 174.582 176.870 -0.496 0.000 0.975 125 L CA -0.739 53.846 54.840 -0.424 0.000 0.848 125 L CB 0.606 42.567 42.059 -0.164 0.000 1.225 125 L HN 0.134 nan 8.230 nan 0.000 0.410 126 F N 6.235 126.155 119.950 -0.050 0.000 2.347 126 F HA 0.506 5.057 4.527 0.040 0.000 0.366 126 F C 0.313 176.102 175.800 -0.017 0.000 1.107 126 F CA -0.619 57.337 58.000 -0.073 0.000 1.058 126 F CB 1.276 40.171 39.000 -0.175 0.000 1.236 126 F HN 0.308 nan 8.300 nan 0.000 0.456 127 L N 2.516 123.821 121.223 0.137 0.000 3.218 127 L HA 0.281 4.638 4.340 0.029 0.000 0.279 127 L C -0.366 176.550 176.870 0.076 0.000 1.287 127 L CA -0.325 54.565 54.840 0.084 0.000 1.024 127 L CB -0.130 41.955 42.059 0.044 0.000 1.409 127 L HN 0.387 nan 8.230 nan 0.000 0.580 128 D N 1.867 122.318 120.400 0.085 0.000 2.443 128 D HA 0.014 4.672 4.640 0.029 0.000 0.239 128 D C 0.703 177.038 176.300 0.058 0.000 1.136 128 D CA 0.487 54.525 54.000 0.062 0.000 0.879 128 D CB 0.586 41.400 40.800 0.022 0.000 1.195 128 D HN 0.138 nan 8.370 nan 0.000 0.443 129 E N 0.138 120.380 120.200 0.070 0.000 2.416 129 E HA -0.199 4.169 4.350 0.029 0.000 0.249 129 E C -0.236 176.371 176.600 0.011 0.000 1.124 129 E CA 0.493 56.927 56.400 0.057 0.000 0.732 129 E CB -1.291 28.454 29.700 0.075 0.000 1.286 129 E HN 0.478 nan 8.360 nan 0.000 0.394 130 N N 0.208 118.907 118.700 -0.002 0.000 3.061 130 N HA 0.344 5.102 4.740 0.029 0.000 0.346 130 N C 0.382 175.866 175.510 -0.044 0.000 1.392 130 N CA -0.639 52.401 53.050 -0.017 0.000 0.762 130 N CB 0.724 39.210 38.487 -0.002 0.000 1.367 130 N HN -0.037 nan 8.380 nan 0.000 0.607 131 K N 0.833 121.211 120.400 -0.037 0.000 3.045 131 K HA 0.303 4.641 4.320 0.029 0.000 0.211 131 K C -0.833 175.752 176.600 -0.025 0.000 1.141 131 K CA -0.109 56.153 56.287 -0.041 0.000 1.036 131 K CB 0.790 33.265 32.500 -0.042 0.000 0.851 131 K HN 0.146 nan 8.250 nan 0.000 0.462 132 V N 2.410 122.314 119.914 -0.016 0.000 2.370 132 V HA 0.058 4.196 4.120 0.029 0.000 0.257 132 V C 0.958 177.050 176.094 -0.004 0.000 1.064 132 V CA 0.372 62.667 62.300 -0.009 0.000 0.975 132 V CB 0.555 32.376 31.823 -0.003 0.000 1.067 132 V HN 0.354 nan 8.190 nan 0.000 0.485 133 K N 1.831 122.228 120.400 -0.005 0.000 2.276 133 K HA 0.113 4.450 4.320 0.029 0.000 0.198 133 K C 0.464 177.066 176.600 0.003 0.000 1.052 133 K CA -0.038 56.249 56.287 -0.001 0.000 0.984 133 K CB 0.365 32.862 32.500 -0.004 0.000 0.836 133 K HN 0.527 nan 8.250 nan 0.000 0.490 134 D N 1.359 121.759 120.400 0.002 0.000 2.316 134 D HA 0.104 4.761 4.640 0.029 0.000 0.245 134 D C 0.424 176.729 176.300 0.007 0.000 1.171 134 D CA -0.034 53.968 54.000 0.004 0.000 0.856 134 D CB 0.983 41.783 40.800 0.000 0.000 1.090 134 D HN -0.008 nan 8.370 nan 0.000 0.476 135 L N 2.865 124.097 121.223 0.015 0.000 2.607 135 L HA 0.004 4.362 4.340 0.029 0.000 0.228 135 L C 2.121 179.007 176.870 0.026 0.000 1.123 135 L CA 0.033 54.885 54.840 0.021 0.000 0.890 135 L CB -0.038 42.039 42.059 0.030 0.000 1.103 135 L HN 0.354 nan 8.230 nan 0.000 0.468 136 S N -1.295 114.416 115.700 0.018 0.000 2.447 136 S HA -0.122 4.366 4.470 0.029 0.000 0.233 136 S C 1.874 176.463 174.600 -0.018 0.000 1.006 136 S CA 1.174 59.381 58.200 0.011 0.000 0.957 136 S CB -0.102 63.100 63.200 0.003 0.000 0.773 136 S HN 0.318 nan 8.310 nan 0.000 0.507 137 S N 1.414 117.106 115.700 -0.014 0.000 2.515 137 S HA 0.268 4.755 4.470 0.029 0.000 0.231 137 S C 1.424 176.010 174.600 -0.022 0.000 0.987 137 S CA 0.477 58.662 58.200 -0.024 0.000 0.936 137 S CB -0.400 62.788 63.200 -0.019 0.000 0.766 137 S HN 0.510 nan 8.310 nan 0.000 0.528 138 L N 1.343 122.561 121.223 -0.007 0.000 2.478 138 L HA 0.064 4.421 4.340 0.029 0.000 0.223 138 L C 2.391 179.260 176.870 -0.002 0.000 1.140 138 L CA 0.535 55.376 54.840 0.002 0.000 0.842 138 L CB -0.353 41.718 42.059 0.020 0.000 0.953 138 L HN 0.272 nan 8.230 nan 0.000 0.452 139 K N 0.712 121.089 120.400 -0.039 0.000 2.089 139 K HA -0.237 4.101 4.320 0.029 0.000 0.210 139 K C 0.715 177.273 176.600 -0.069 0.000 1.048 139 K CA 1.918 58.138 56.287 -0.111 0.000 0.926 139 K CB 0.038 32.340 32.500 -0.330 0.000 0.714 139 K HN 0.315 nan 8.250 nan 0.000 0.448 140 D N 0.518 120.883 120.400 -0.059 0.000 2.368 140 D HA 0.064 4.722 4.640 0.029 0.000 0.218 140 D C 0.089 176.379 176.300 -0.017 0.000 1.112 140 D CA 0.091 54.067 54.000 -0.041 0.000 0.834 140 D CB 0.332 41.102 40.800 -0.050 0.000 0.953 140 D HN 0.227 nan 8.370 nan 0.000 0.505 141 L N 1.556 122.775 121.223 -0.007 0.000 2.583 141 L HA 0.112 4.470 4.340 0.029 0.000 0.239 141 L C 1.303 178.178 176.870 0.009 0.000 1.347 141 L CA -0.177 54.662 54.840 -0.001 0.000 1.246 141 L CB 0.108 42.167 42.059 -0.001 0.000 1.496 141 L HN -0.374 nan 8.230 nan 0.000 0.413 142 K N 0.561 120.966 120.400 0.008 0.000 2.515 142 K HA -0.061 4.277 4.320 0.029 0.000 0.196 142 K C 1.153 177.761 176.600 0.014 0.000 1.038 142 K CA 0.759 57.055 56.287 0.015 0.000 0.967 142 K CB 0.025 32.533 32.500 0.013 0.000 0.780 142 K HN 0.421 nan 8.250 nan 0.000 0.483 143 K N 0.440 120.846 120.400 0.009 0.000 2.372 143 K HA 0.102 4.440 4.320 0.029 0.000 0.200 143 K C 0.076 176.688 176.600 0.019 0.000 1.022 143 K CA -0.356 55.937 56.287 0.010 0.000 1.125 143 K CB 0.214 32.712 32.500 -0.003 0.000 0.855 143 K HN -0.078 nan 8.250 nan 0.000 0.524 144 L N 2.001 123.236 121.223 0.021 0.000 2.418 144 L HA -0.006 4.352 4.340 0.029 0.000 0.274 144 L C 0.754 177.656 176.870 0.053 0.000 1.135 144 L CA 0.616 55.474 54.840 0.030 0.000 0.870 144 L CB 0.564 42.632 42.059 0.015 0.000 1.154 144 L HN -0.124 nan 8.230 nan 0.000 0.462 145 K N 1.859 122.320 120.400 0.102 0.000 2.365 145 K HA 0.251 4.588 4.320 0.029 0.000 0.195 145 K C 0.128 176.788 176.600 0.100 0.000 1.079 145 K CA 0.253 56.611 56.287 0.119 0.000 0.979 145 K CB 0.540 33.149 32.500 0.182 0.000 0.929 145 K HN 0.526 nan 8.250 nan 0.000 0.523 146 S N 0.860 116.619 115.700 0.098 0.000 2.594 146 S HA 0.572 5.060 4.470 0.029 0.000 0.296 146 S C -1.725 172.834 174.600 -0.067 0.000 1.124 146 S CA -0.725 57.470 58.200 -0.008 0.000 1.011 146 S CB 0.573 63.667 63.200 -0.178 0.000 1.016 146 S HN 0.095 nan 8.310 nan 0.000 0.485 147 L N 4.185 125.407 121.223 -0.001 0.000 2.408 147 L HA 0.820 5.178 4.340 0.029 0.000 0.268 147 L C -0.818 176.124 176.870 0.120 0.000 0.986 147 L CA 0.088 54.928 54.840 -0.000 0.000 0.820 147 L CB 2.153 44.216 42.059 0.006 0.000 1.303 147 L HN 0.573 nan 8.230 nan 0.000 0.411 148 S N 4.861 120.651 115.700 0.149 0.000 2.647 148 S HA 0.683 5.171 4.470 0.029 0.000 0.300 148 S C -0.558 174.130 174.600 0.147 0.000 1.129 148 S CA -0.425 57.919 58.200 0.239 0.000 1.029 148 S CB 0.668 64.069 63.200 0.335 0.000 1.007 148 S HN 0.696 nan 8.310 nan 0.000 0.484 149 L N 3.946 125.247 121.223 0.129 0.000 3.291 149 L HA 0.350 4.707 4.340 0.029 0.000 0.307 149 L C 0.141 177.067 176.870 0.094 0.000 1.303 149 L CA -0.238 54.656 54.840 0.089 0.000 0.949 149 L CB 0.565 42.663 42.059 0.065 0.000 1.375 149 L HN 0.590 nan 8.230 nan 0.000 0.596 150 E N 0.220 120.482 120.200 0.104 0.000 2.415 150 E HA -0.025 4.343 4.350 0.029 0.000 0.262 150 E C 0.095 176.787 176.600 0.152 0.000 1.038 150 E CA -0.083 56.382 56.400 0.108 0.000 0.921 150 E CB 0.286 30.025 29.700 0.064 0.000 0.950 150 E HN 0.235 nan 8.360 nan 0.000 0.438 151 H N 1.828 120.908 119.070 0.017 0.000 2.604 151 H HA -0.177 4.396 4.556 0.028 0.000 0.321 151 H C -0.127 175.208 175.328 0.012 0.000 1.132 151 H CA -0.001 56.053 56.048 0.010 0.000 1.129 151 H CB -0.696 29.067 29.762 0.002 0.000 1.526 151 H HN 0.522 nan 8.280 nan 0.000 0.415 152 N N 0.138 118.855 118.700 0.029 0.000 2.187 152 N HA 0.067 4.825 4.740 0.029 0.000 0.212 152 N C 1.303 176.791 175.510 -0.037 0.000 1.152 152 N CA 0.688 53.722 53.050 -0.026 0.000 0.872 152 N CB 1.027 39.519 38.487 0.007 0.000 1.025 152 N HN 0.654 nan 8.380 nan 0.000 0.514 153 G N 1.966 110.751 108.800 -0.025 0.000 2.198 153 G HA2 -0.277 3.701 3.960 0.029 0.000 0.260 153 G HA3 -0.277 3.701 3.960 0.029 0.000 0.260 153 G C 0.066 174.969 174.900 0.005 0.000 1.025 153 G CA 0.000 45.093 45.100 -0.012 0.000 0.769 153 G HN 0.305 nan 8.290 nan 0.000 0.507 154 I N 1.166 121.746 120.570 0.016 0.000 2.496 154 I HA 0.313 4.501 4.170 0.029 0.000 0.285 154 I C 1.553 177.679 176.117 0.015 0.000 1.080 154 I CA 0.551 61.861 61.300 0.016 0.000 1.404 154 I CB 1.439 39.453 38.000 0.022 0.000 1.403 154 I HN 0.257 nan 8.210 nan 0.000 0.539 155 S N 1.971 117.678 115.700 0.011 0.000 2.575 155 S HA 0.129 4.616 4.470 0.029 0.000 0.230 155 S C 0.255 174.859 174.600 0.006 0.000 1.062 155 S CA -0.358 57.847 58.200 0.008 0.000 0.913 155 S CB 0.279 63.484 63.200 0.007 0.000 0.837 155 S HN 0.624 nan 8.310 nan 0.000 0.487 156 D N 2.053 122.457 120.400 0.008 0.000 2.392 156 D HA 0.399 5.056 4.640 0.029 0.000 0.228 156 D C 0.443 176.749 176.300 0.010 0.000 1.074 156 D CA -0.685 53.319 54.000 0.008 0.000 0.838 156 D CB 1.097 41.903 40.800 0.010 0.000 1.067 156 D HN 0.482 nan 8.370 nan 0.000 0.511 157 I N 0.485 121.058 120.570 0.005 0.000 3.974 157 I HA 0.285 4.472 4.170 0.029 0.000 0.334 157 I C 0.782 176.898 176.117 -0.001 0.000 1.437 157 I CA -0.506 60.798 61.300 0.006 0.000 1.113 157 I CB 0.112 38.114 38.000 0.003 0.000 1.063 157 I HN -0.013 nan 8.210 nan 0.000 0.400 158 N N 2.718 121.416 118.700 -0.003 0.000 2.272 158 N HA -0.110 4.648 4.740 0.029 0.000 0.185 158 N C 1.944 177.438 175.510 -0.026 0.000 1.014 158 N CA 1.656 54.694 53.050 -0.020 0.000 0.870 158 N CB -0.376 38.104 38.487 -0.012 0.000 0.975 158 N HN 0.633 nan 8.380 nan 0.000 0.433 159 G N 0.680 109.499 108.800 0.031 0.000 2.498 159 G HA2 -0.126 3.851 3.960 0.029 0.000 0.219 159 G HA3 -0.126 3.851 3.960 0.029 0.000 0.219 159 G C 1.472 176.434 174.900 0.104 0.000 1.119 159 G CA 0.126 45.297 45.100 0.119 0.000 0.766 159 G HN 0.278 nan 8.290 nan 0.000 0.552 160 L N 0.183 121.418 121.223 0.019 0.000 2.376 160 L HA 0.020 4.378 4.340 0.029 0.000 0.219 160 L C 2.697 179.535 176.870 -0.052 0.000 1.133 160 L CA -0.083 54.761 54.840 0.006 0.000 0.816 160 L CB -0.316 41.743 42.059 -0.001 0.000 0.933 160 L HN 0.128 nan 8.230 nan 0.000 0.449 161 V N 0.297 120.116 119.914 -0.159 0.000 2.546 161 V HA -0.329 3.808 4.120 0.029 0.000 0.254 161 V C 1.946 177.894 176.094 -0.242 0.000 1.076 161 V CA 2.034 64.194 62.300 -0.232 0.000 1.087 161 V CB -0.563 31.064 31.823 -0.328 0.000 0.674 161 V HN 0.596 nan 8.190 nan 0.000 0.470 162 H N -0.778 118.290 119.070 -0.004 0.000 2.547 162 H HA 0.283 4.852 4.556 0.022 0.000 0.266 162 H C 0.622 175.948 175.328 -0.003 0.000 0.988 162 H CA 0.267 56.313 56.048 -0.004 0.000 1.147 162 H CB -0.039 29.720 29.762 -0.004 0.000 1.365 162 H HN 0.365 nan 8.280 nan 0.000 0.589 163 L N 2.009 123.273 121.223 0.067 0.000 2.892 163 L HA 0.217 4.575 4.340 0.029 0.000 0.251 163 L C -1.655 175.225 176.870 0.017 0.000 1.339 163 L CA -1.125 53.741 54.840 0.044 0.000 0.900 163 L CB 1.035 43.118 42.059 0.039 0.000 1.246 163 L HN 0.072 nan 8.230 nan 0.000 0.524 164 P HA -0.183 nan 4.420 nan 0.000 0.230 164 P C 1.104 178.408 177.300 0.006 0.000 1.158 164 P CA 0.896 63.996 63.100 0.001 0.000 0.769 164 P CB 0.269 31.969 31.700 -0.000 0.000 0.807 165 Q N -0.244 119.565 119.800 0.014 0.000 2.451 165 Q HA 0.031 4.388 4.340 0.029 0.000 0.206 165 Q C 0.823 176.835 176.000 0.020 0.000 0.947 165 Q CA 0.074 55.888 55.803 0.018 0.000 0.937 165 Q CB -0.887 27.865 28.738 0.023 0.000 1.025 165 Q HN 0.300 nan 8.270 nan 0.000 0.511 166 L N 2.163 123.395 121.223 0.015 0.000 2.525 166 L HA -0.058 4.299 4.340 0.029 0.000 0.278 166 L C 1.109 177.984 176.870 0.008 0.000 1.218 166 L CA 0.568 55.417 54.840 0.014 0.000 0.878 166 L CB 0.455 42.517 42.059 0.005 0.000 1.127 166 L HN 0.266 nan 8.230 nan 0.000 0.492 167 E N 0.626 120.835 120.200 0.016 0.000 2.399 167 E HA 0.120 4.488 4.350 0.029 0.000 0.205 167 E C -0.226 176.365 176.600 -0.016 0.000 0.906 167 E CA 0.046 56.451 56.400 0.008 0.000 0.998 167 E CB 0.820 30.540 29.700 0.033 0.000 1.002 167 E HN 0.495 nan 8.360 nan 0.000 0.501 168 S N 1.061 116.750 115.700 -0.019 0.000 2.614 168 S HA 0.517 5.005 4.470 0.029 0.000 0.288 168 S C -1.506 173.055 174.600 -0.064 0.000 1.137 168 S CA -0.639 57.527 58.200 -0.057 0.000 0.992 168 S CB 1.843 65.039 63.200 -0.008 0.000 1.026 168 S HN 0.094 nan 8.310 nan 0.000 0.486 169 L N 3.876 124.992 121.223 -0.179 0.000 2.528 169 L HA 0.558 4.916 4.340 0.029 0.000 0.267 169 L C -2.297 174.437 176.870 -0.227 0.000 0.961 169 L CA -0.252 54.521 54.840 -0.111 0.000 0.866 169 L CB 0.926 42.944 42.059 -0.069 0.000 1.248 169 L HN 0.662 nan 8.230 nan 0.000 0.404 170 Y N 6.015 126.336 120.300 0.035 0.000 2.356 170 Y HA 0.549 5.116 4.550 0.028 0.000 0.334 170 Y C 0.352 176.268 175.900 0.028 0.000 0.958 170 Y CA -0.361 57.756 58.100 0.028 0.000 1.196 170 Y CB 1.561 40.025 38.460 0.007 0.000 1.137 170 Y HN 0.516 nan 8.280 nan 0.000 0.485 171 L N 3.193 124.497 121.223 0.135 0.000 3.267 171 L HA 0.363 4.721 4.340 0.029 0.000 0.289 171 L C 1.150 178.074 176.870 0.091 0.000 1.260 171 L CA -0.430 54.468 54.840 0.097 0.000 1.034 171 L CB 0.458 42.550 42.059 0.055 0.000 1.413 171 L HN 0.781 nan 8.230 nan 0.000 0.594 172 G N -0.254 108.615 108.800 0.114 0.000 2.464 172 G HA2 -0.003 3.975 3.960 0.029 0.000 0.231 172 G HA3 -0.003 3.975 3.960 0.029 0.000 0.231 172 G C 0.343 175.281 174.900 0.064 0.000 1.267 172 G CA 0.197 45.346 45.100 0.082 0.000 0.863 172 G HN 0.675 nan 8.290 nan 0.000 0.559 173 N N 0.488 119.213 118.700 0.043 0.000 2.727 173 N HA -0.173 4.585 4.740 0.029 0.000 0.251 173 N C 0.035 175.620 175.510 0.125 0.000 1.040 173 N CA 1.122 54.199 53.050 0.044 0.000 0.712 173 N CB -0.827 37.625 38.487 -0.059 0.000 0.912 173 N HN 0.588 nan 8.380 nan 0.000 0.545 174 N N 0.050 118.800 118.700 0.084 0.000 3.255 174 N HA 0.404 5.162 4.740 0.029 0.000 0.359 174 N C -0.011 175.526 175.510 0.045 0.000 1.463 174 N CA -0.528 52.566 53.050 0.075 0.000 0.695 174 N CB 0.601 39.122 38.487 0.056 0.000 1.581 174 N HN -0.035 nan 8.380 nan 0.000 0.622 175 K N 1.056 121.473 120.400 0.027 0.000 3.045 175 K HA 0.452 4.790 4.320 0.029 0.000 0.211 175 K C -0.423 176.175 176.600 -0.004 0.000 1.141 175 K CA -0.155 56.140 56.287 0.012 0.000 1.036 175 K CB 0.081 32.591 32.500 0.017 0.000 0.851 175 K HN 0.443 nan 8.250 nan 0.000 0.462 176 I N 1.321 121.884 120.570 -0.011 0.000 2.428 176 I HA 0.043 4.231 4.170 0.029 0.000 0.289 176 I C 1.581 177.672 176.117 -0.043 0.000 1.019 176 I CA 0.038 61.327 61.300 -0.018 0.000 1.351 176 I CB 1.469 39.463 38.000 -0.010 0.000 1.412 176 I HN 0.167 nan 8.210 nan 0.000 0.513 177 T N -0.735 113.799 114.554 -0.033 0.000 3.026 177 T HA 0.094 4.462 4.350 0.029 0.000 0.245 177 T C 0.382 175.069 174.700 -0.022 0.000 1.004 177 T CA -0.072 62.004 62.100 -0.040 0.000 1.069 177 T CB 0.173 69.030 68.868 -0.018 0.000 1.005 177 T HN 0.427 nan 8.240 nan 0.000 0.472 178 D N 1.913 122.305 120.400 -0.013 0.000 2.454 178 D HA 0.323 4.981 4.640 0.029 0.000 0.225 178 D C 0.486 176.779 176.300 -0.012 0.000 1.081 178 D CA -1.009 52.986 54.000 -0.009 0.000 0.864 178 D CB 0.750 41.547 40.800 -0.005 0.000 1.040 178 D HN 0.600 nan 8.370 nan 0.000 0.517 179 I N 0.659 121.220 120.570 -0.014 0.000 3.856 179 I HA 0.204 4.392 4.170 0.029 0.000 0.333 179 I C 1.023 177.128 176.117 -0.020 0.000 1.525 179 I CA -0.473 60.816 61.300 -0.017 0.000 1.173 179 I CB 0.289 38.278 38.000 -0.019 0.000 1.175 179 I HN -0.018 nan 8.210 nan 0.000 0.424 180 T N 0.921 115.463 114.554 -0.019 0.000 2.665 180 T HA -0.230 4.138 4.350 0.029 0.000 0.268 180 T C 1.940 176.623 174.700 -0.029 0.000 1.035 180 T CA 2.142 64.229 62.100 -0.021 0.000 1.151 180 T CB -0.230 68.627 68.868 -0.019 0.000 0.862 180 T HN 0.437 nan 8.240 nan 0.000 0.438 181 V N 1.374 121.268 119.914 -0.033 0.000 2.594 181 V HA -0.067 4.071 4.120 0.029 0.000 0.253 181 V C 2.095 178.164 176.094 -0.042 0.000 1.069 181 V CA 1.382 63.654 62.300 -0.046 0.000 1.082 181 V CB -0.602 31.189 31.823 -0.054 0.000 0.680 181 V HN 0.529 nan 8.190 nan 0.000 0.469 182 L N 0.862 122.064 121.223 -0.034 0.000 2.450 182 L HA -0.092 4.265 4.340 0.029 0.000 0.224 182 L C 2.570 179.420 176.870 -0.033 0.000 1.149 182 L CA 1.421 56.241 54.840 -0.033 0.000 0.816 182 L CB -0.680 41.361 42.059 -0.031 0.000 0.932 182 L HN 0.617 nan 8.230 nan 0.000 0.449 183 S N -0.752 114.929 115.700 -0.032 0.000 2.447 183 S HA -0.083 4.405 4.470 0.029 0.000 0.233 183 S C 1.933 176.515 174.600 -0.030 0.000 1.006 183 S CA 0.288 58.470 58.200 -0.030 0.000 0.957 183 S CB -0.163 63.020 63.200 -0.028 0.000 0.773 183 S HN 0.381 nan 8.310 nan 0.000 0.507 184 R N 0.304 120.783 120.500 -0.034 0.000 2.275 184 R HA 0.265 4.623 4.340 0.029 0.000 0.199 184 R C -0.206 176.077 176.300 -0.028 0.000 0.989 184 R CA 0.191 56.271 56.100 -0.034 0.000 1.016 184 R CB -0.684 29.588 30.300 -0.046 0.000 0.918 184 R HN 0.369 nan 8.270 nan 0.000 0.473 185 L N 1.972 123.178 121.223 -0.028 0.000 2.719 185 L HA 0.104 4.462 4.340 0.029 0.000 0.236 185 L C 1.321 178.177 176.870 -0.023 0.000 1.285 185 L CA 0.343 55.169 54.840 -0.024 0.000 1.222 185 L CB 0.320 42.364 42.059 -0.026 0.000 1.493 185 L HN 0.044 nan 8.230 nan 0.000 0.415 186 T N -3.995 110.548 114.554 -0.019 0.000 3.148 186 T HA 0.019 4.387 4.350 0.029 0.000 0.253 186 T C 1.354 176.045 174.700 -0.015 0.000 1.134 186 T CA 0.324 62.413 62.100 -0.019 0.000 1.051 186 T CB -0.059 68.799 68.868 -0.016 0.000 0.959 186 T HN 0.167 nan 8.240 nan 0.000 0.525 187 K N 0.796 121.189 120.400 -0.012 0.000 2.374 187 K HA 0.329 4.667 4.320 0.029 0.000 0.196 187 K C 0.576 177.170 176.600 -0.011 0.000 1.023 187 K CA -0.173 56.110 56.287 -0.007 0.000 1.103 187 K CB 0.093 32.594 32.500 0.003 0.000 0.848 187 K HN 0.443 nan 8.250 nan 0.000 0.528 188 L N 2.963 124.173 121.223 -0.021 0.000 2.584 188 L HA -0.107 4.251 4.340 0.029 0.000 0.272 188 L C 0.992 177.841 176.870 -0.036 0.000 1.195 188 L CA 0.266 55.086 54.840 -0.033 0.000 0.920 188 L CB 0.197 42.229 42.059 -0.046 0.000 1.173 188 L HN 0.259 nan 8.230 nan 0.000 0.489 189 D N -0.974 119.406 120.400 -0.034 0.000 2.417 189 D HA 0.025 4.683 4.640 0.029 0.000 0.207 189 D C 0.045 176.315 176.300 -0.050 0.000 1.075 189 D CA -0.053 53.927 54.000 -0.035 0.000 0.851 189 D CB 0.579 41.370 40.800 -0.014 0.000 0.976 189 D HN 0.334 nan 8.370 nan 0.000 0.505 190 T N 0.602 115.112 114.554 -0.073 0.000 2.881 190 T HA 0.527 4.895 4.350 0.029 0.000 0.291 190 T C -1.672 172.907 174.700 -0.201 0.000 0.990 190 T CA -0.623 61.407 62.100 -0.116 0.000 0.976 190 T CB 1.739 70.539 68.868 -0.112 0.000 0.970 190 T HN 0.098 nan 8.240 nan 0.000 0.438 191 L N 3.025 124.143 121.223 -0.174 0.000 2.470 191 L HA 0.793 5.151 4.340 0.029 0.000 0.268 191 L C -0.851 175.988 176.870 -0.052 0.000 0.964 191 L CA -0.221 54.521 54.840 -0.164 0.000 0.839 191 L CB 2.225 44.225 42.059 -0.099 0.000 1.276 191 L HN 0.573 nan 8.230 nan 0.000 0.403 192 S N 5.279 120.933 115.700 -0.076 0.000 2.552 192 S HA 0.695 5.183 4.470 0.029 0.000 0.314 192 S C -0.232 174.423 174.600 0.092 0.000 1.099 192 S CA -0.470 57.816 58.200 0.143 0.000 1.070 192 S CB 0.757 64.087 63.200 0.216 0.000 0.998 192 S HN 0.717 nan 8.310 nan 0.000 0.474 193 L N 4.199 125.482 121.223 0.101 0.000 3.267 193 L HA 0.326 4.684 4.340 0.029 0.000 0.289 193 L C 0.724 177.637 176.870 0.072 0.000 1.260 193 L CA -0.394 54.484 54.840 0.064 0.000 1.034 193 L CB 0.222 42.297 42.059 0.027 0.000 1.413 193 L HN 0.744 nan 8.230 nan 0.000 0.594 194 E N -0.227 120.040 120.200 0.113 0.000 2.436 194 E HA -0.106 4.262 4.350 0.029 0.000 0.262 194 E C -0.176 176.462 176.600 0.063 0.000 1.063 194 E CA -0.194 56.269 56.400 0.105 0.000 0.944 194 E CB 0.418 30.202 29.700 0.141 0.000 0.950 194 E HN 0.108 nan 8.360 nan 0.000 0.444 195 D N 1.293 121.724 120.400 0.052 0.000 2.746 195 D HA -0.164 4.494 4.640 0.029 0.000 0.241 195 D C -1.121 175.189 176.300 0.017 0.000 1.140 195 D CA 0.720 54.739 54.000 0.030 0.000 0.707 195 D CB -1.069 39.740 40.800 0.015 0.000 1.034 195 D HN 0.599 nan 8.370 nan 0.000 0.423 196 N N -0.109 118.586 118.700 -0.009 0.000 3.427 196 N HA 0.383 5.140 4.740 0.029 0.000 0.364 196 N C -0.017 175.399 175.510 -0.158 0.000 1.538 196 N CA -0.399 52.623 53.050 -0.047 0.000 0.662 196 N CB 0.469 38.936 38.487 -0.033 0.000 1.881 196 N HN 0.137 nan 8.380 nan 0.000 0.634 197 Q N 0.680 120.327 119.800 -0.254 0.000 2.215 197 Q HA 0.454 4.811 4.340 0.029 0.000 0.337 197 Q C -0.801 174.897 176.000 -0.503 0.000 0.887 197 Q CA -0.051 55.362 55.803 -0.650 0.000 1.134 197 Q CB 0.674 29.193 28.738 -0.366 0.000 1.303 197 Q HN 0.415 nan 8.270 nan 0.000 0.421 198 I N 0.536 120.934 120.570 -0.286 0.000 2.342 198 I HA 0.212 4.399 4.170 0.029 0.000 0.291 198 I C 1.188 177.287 176.117 -0.030 0.000 1.010 198 I CA -0.016 61.216 61.300 -0.115 0.000 1.308 198 I CB 1.190 39.156 38.000 -0.056 0.000 1.400 198 I HN 0.218 nan 8.210 nan 0.000 0.488 199 R N 4.552 125.070 120.500 0.031 0.000 2.102 199 R HA 0.214 4.571 4.340 0.029 0.000 0.208 199 R C 1.039 177.369 176.300 0.051 0.000 1.131 199 R CA -0.061 56.093 56.100 0.089 0.000 1.054 199 R CB 0.378 30.746 30.300 0.112 0.000 0.954 199 R HN 0.489 nan 8.270 nan 0.000 0.465 200 R N 2.140 122.657 120.500 0.029 0.000 2.220 200 R HA 0.132 4.490 4.340 0.029 0.000 0.340 200 R C 0.673 176.973 176.300 0.000 0.000 1.076 200 R CA 0.001 56.110 56.100 0.015 0.000 0.920 200 R CB 0.422 30.729 30.300 0.013 0.000 1.062 200 R HN 0.403 nan 8.270 nan 0.000 0.469 201 I N 1.680 122.246 120.570 -0.006 0.000 3.956 201 I HA 0.111 4.299 4.170 0.029 0.000 0.333 201 I C 1.051 177.152 176.117 -0.027 0.000 1.302 201 I CA -0.342 60.946 61.300 -0.020 0.000 1.122 201 I CB 0.615 38.597 38.000 -0.030 0.000 1.013 201 I HN 0.280 nan 8.210 nan 0.000 0.405 202 V N 2.416 122.317 119.914 -0.021 0.000 2.317 202 V HA -0.188 3.950 4.120 0.029 0.000 0.251 202 V C 0.046 176.125 176.094 -0.025 0.000 1.065 202 V CA 2.333 64.619 62.300 -0.023 0.000 1.049 202 V CB -1.897 29.916 31.823 -0.016 0.000 0.651 202 V HN 0.427 nan 8.190 nan 0.000 0.450 203 P HA -0.107 nan 4.420 nan 0.000 0.226 203 P C 1.456 178.737 177.300 -0.031 0.000 1.146 203 P CA 1.160 64.245 63.100 -0.026 0.000 0.773 203 P CB -0.091 31.594 31.700 -0.024 0.000 0.772 204 L N -2.212 118.990 121.223 -0.035 0.000 2.558 204 L HA 0.130 4.488 4.340 0.029 0.000 0.225 204 L C 2.207 179.051 176.870 -0.043 0.000 1.128 204 L CA 0.313 55.128 54.840 -0.042 0.000 0.868 204 L CB -0.700 41.329 42.059 -0.050 0.000 1.006 204 L HN -0.053 nan 8.230 nan 0.000 0.454 205 A N 0.495 123.292 122.820 -0.039 0.000 1.972 205 A HA -0.126 4.211 4.320 0.029 0.000 0.219 205 A C 2.110 179.672 177.584 -0.037 0.000 1.169 205 A CA 1.227 53.240 52.037 -0.040 0.000 0.635 205 A CB -0.173 18.806 19.000 -0.034 0.000 0.810 205 A HN 0.280 nan 8.150 nan 0.000 0.446 206 R N -1.050 119.430 120.500 -0.032 0.000 2.362 206 R HA 0.231 4.589 4.340 0.029 0.000 0.227 206 R C -0.444 175.838 176.300 -0.030 0.000 0.905 206 R CA -0.164 55.918 56.100 -0.029 0.000 1.067 206 R CB -0.540 29.746 30.300 -0.024 0.000 1.078 206 R HN 0.317 nan 8.270 nan 0.000 0.516 207 L N 2.021 123.224 121.223 -0.035 0.000 2.511 207 L HA 0.092 4.450 4.340 0.029 0.000 0.239 207 L C 1.025 177.872 176.870 -0.038 0.000 1.400 207 L CA 0.685 55.503 54.840 -0.036 0.000 1.226 207 L CB -0.563 41.471 42.059 -0.041 0.000 1.475 207 L HN -0.004 nan 8.230 nan 0.000 0.428 208 T N -1.458 113.077 114.554 -0.032 0.000 3.051 208 T HA -0.122 4.246 4.350 0.029 0.000 0.269 208 T C 1.803 176.484 174.700 -0.030 0.000 1.127 208 T CA 0.969 63.050 62.100 -0.032 0.000 1.107 208 T CB -0.032 68.820 68.868 -0.026 0.000 0.898 208 T HN 0.375 nan 8.240 nan 0.000 0.517 209 K N 0.414 120.797 120.400 -0.029 0.000 2.459 209 K HA 0.183 4.521 4.320 0.029 0.000 0.193 209 K C 0.312 176.892 176.600 -0.034 0.000 1.030 209 K CA 0.000 56.272 56.287 -0.025 0.000 1.026 209 K CB -0.057 32.432 32.500 -0.018 0.000 0.809 209 K HN 0.362 nan 8.250 nan 0.000 0.504 210 L N 1.635 122.831 121.223 -0.046 0.000 2.513 210 L HA -0.098 4.260 4.340 0.029 0.000 0.272 210 L C 1.287 178.118 176.870 -0.064 0.000 1.187 210 L CA 0.508 55.311 54.840 -0.062 0.000 0.895 210 L CB 0.543 42.557 42.059 -0.076 0.000 1.147 210 L HN 0.213 nan 8.230 nan 0.000 0.483 211 Q N 1.713 121.474 119.800 -0.064 0.000 2.477 211 Q HA 0.162 4.520 4.340 0.029 0.000 0.252 211 Q C -0.326 175.621 176.000 -0.089 0.000 0.869 211 Q CA 0.205 55.972 55.803 -0.060 0.000 0.969 211 Q CB 0.792 29.512 28.738 -0.030 0.000 1.144 211 Q HN 0.616 nan 8.270 nan 0.000 0.577 212 N N 0.646 119.281 118.700 -0.108 0.000 2.399 212 N HA 0.455 5.213 4.740 0.029 0.000 0.280 212 N C -1.902 173.411 175.510 -0.328 0.000 1.008 212 N CA -0.321 52.607 53.050 -0.204 0.000 0.894 212 N CB 2.035 40.514 38.487 -0.013 0.000 1.273 212 N HN -0.047 nan 8.380 nan 0.000 0.486 213 L N 3.082 123.974 121.223 -0.552 0.000 2.441 213 L HA 0.497 4.855 4.340 0.029 0.000 0.270 213 L C -1.944 174.575 176.870 -0.584 0.000 0.973 213 L CA -0.654 53.928 54.840 -0.431 0.000 0.842 213 L CB 0.719 42.633 42.059 -0.241 0.000 1.239 213 L HN 0.489 nan 8.230 nan 0.000 0.406 214 Y N 6.110 126.398 120.300 -0.020 0.000 2.402 214 Y HA 0.509 5.075 4.550 0.026 0.000 0.332 214 Y C 0.469 176.377 175.900 0.012 0.000 0.960 214 Y CA -0.549 57.563 58.100 0.020 0.000 1.228 214 Y CB 1.303 39.802 38.460 0.065 0.000 1.120 214 Y HN 0.490 nan 8.280 nan 0.000 0.491 215 L N 2.035 123.313 121.223 0.091 0.000 3.184 215 L HA 0.174 4.532 4.340 0.029 0.000 0.283 215 L C 0.725 177.650 176.870 0.092 0.000 1.218 215 L CA -0.236 54.642 54.840 0.063 0.000 1.028 215 L CB 0.390 42.450 42.059 0.001 0.000 1.400 215 L HN 0.595 nan 8.230 nan 0.000 0.591 216 S N 0.453 116.239 115.700 0.144 0.000 2.569 216 S HA 0.080 4.568 4.470 0.029 0.000 0.274 216 S C 0.690 175.369 174.600 0.130 0.000 1.353 216 S CA -0.058 58.247 58.200 0.175 0.000 1.023 216 S CB 0.518 63.918 63.200 0.334 0.000 0.876 216 S HN 0.393 nan 8.310 nan 0.000 0.540 217 K N 0.767 121.233 120.400 0.109 0.000 3.125 217 K HA -0.161 4.177 4.320 0.029 0.000 0.268 217 K C -0.173 176.476 176.600 0.081 0.000 1.078 217 K CA 0.756 57.093 56.287 0.083 0.000 0.775 217 K CB -1.959 30.581 32.500 0.068 0.000 1.253 217 K HN 0.686 nan 8.250 nan 0.000 0.486 218 N N -0.456 118.302 118.700 0.098 0.000 3.178 218 N HA 0.305 5.062 4.740 0.029 0.000 0.352 218 N C -0.126 175.534 175.510 0.249 0.000 1.423 218 N CA -0.583 52.510 53.050 0.072 0.000 0.698 218 N CB 0.559 39.063 38.487 0.029 0.000 1.400 218 N HN 0.242 nan 8.380 nan 0.000 0.586 219 H N -0.006 119.104 119.070 0.067 0.000 2.591 219 H HA 0.434 5.009 4.556 0.031 0.000 0.241 219 H C -0.564 174.822 175.328 0.096 0.000 1.292 219 H CA -0.135 55.956 56.048 0.071 0.000 1.022 219 H CB 0.460 30.251 29.762 0.048 0.000 1.875 219 H HN 0.184 nan 8.280 nan 0.000 0.570 220 I N 1.598 122.321 120.570 0.255 0.000 2.336 220 I HA 0.062 4.249 4.170 0.029 0.000 0.292 220 I C 0.750 177.058 176.117 0.318 0.000 0.991 220 I CA -0.058 61.380 61.300 0.229 0.000 1.227 220 I CB 1.656 39.773 38.000 0.195 0.000 1.366 220 I HN 0.298 nan 8.210 nan 0.000 0.466 221 S N 1.750 117.584 115.700 0.224 0.000 2.603 221 S HA 0.196 4.684 4.470 0.029 0.000 0.232 221 S C -0.077 174.639 174.600 0.194 0.000 1.016 221 S CA -0.425 57.891 58.200 0.194 0.000 0.976 221 S CB 0.155 63.377 63.200 0.036 0.000 0.921 221 S HN 0.659 nan 8.310 nan 0.000 0.516 222 D N 0.926 121.392 120.400 0.110 0.000 2.686 222 D HA 0.377 5.034 4.640 0.029 0.000 0.249 222 D C 0.198 176.445 176.300 -0.089 0.000 1.260 222 D CA -0.521 53.487 54.000 0.014 0.000 0.910 222 D CB 1.165 41.973 40.800 0.014 0.000 1.323 222 D HN 0.081 nan 8.370 nan 0.000 0.561 223 L N 3.377 124.489 121.223 -0.186 0.000 2.607 223 L HA 0.246 4.604 4.340 0.029 0.000 0.228 223 L C 2.234 179.012 176.870 -0.154 0.000 1.123 223 L CA -0.206 54.478 54.840 -0.261 0.000 0.890 223 L CB 0.058 41.850 42.059 -0.445 0.000 1.103 223 L HN 0.254 nan 8.230 nan 0.000 0.468 224 R N 1.038 121.480 120.500 -0.098 0.000 2.119 224 R HA -0.217 4.141 4.340 0.029 0.000 0.246 224 R C 2.417 178.678 176.300 -0.066 0.000 1.146 224 R CA 1.665 57.723 56.100 -0.069 0.000 0.962 224 R CB -0.511 29.762 30.300 -0.044 0.000 0.863 224 R HN 0.374 nan 8.270 nan 0.000 0.442 225 A N 0.958 123.739 122.820 -0.065 0.000 2.084 225 A HA -0.132 4.205 4.320 0.029 0.000 0.221 225 A C 1.967 179.510 177.584 -0.069 0.000 1.161 225 A CA 1.241 53.243 52.037 -0.058 0.000 0.653 225 A CB -0.403 18.567 19.000 -0.051 0.000 0.802 225 A HN 0.230 nan 8.150 nan 0.000 0.457 226 L N -0.603 120.565 121.223 -0.091 0.000 2.592 226 L HA 0.001 4.359 4.340 0.029 0.000 0.227 226 L C 2.495 179.313 176.870 -0.086 0.000 1.127 226 L CA 0.584 55.365 54.840 -0.098 0.000 0.884 226 L CB -0.390 41.590 42.059 -0.132 0.000 1.065 226 L HN 0.566 nan 8.230 nan 0.000 0.457 227 R N 0.705 121.159 120.500 -0.076 0.000 2.152 227 R HA -0.077 4.280 4.340 0.029 0.000 0.232 227 R C 1.764 178.033 176.300 -0.052 0.000 1.117 227 R CA 1.471 57.532 56.100 -0.064 0.000 0.981 227 R CB -0.668 29.599 30.300 -0.055 0.000 0.870 227 R HN 0.205 nan 8.270 nan 0.000 0.451 228 G N 1.346 110.117 108.800 -0.049 0.000 2.985 228 G HA2 0.110 4.088 3.960 0.029 0.000 0.209 228 G HA3 0.110 4.088 3.960 0.029 0.000 0.209 228 G C 0.718 175.592 174.900 -0.043 0.000 1.165 228 G CA -0.385 44.691 45.100 -0.041 0.000 0.776 228 G HN 0.150 nan 8.290 nan 0.000 0.541 229 L N 1.641 122.833 121.223 -0.053 0.000 2.480 229 L HA 0.168 4.525 4.340 0.029 0.000 0.243 229 L C 1.902 178.741 176.870 -0.052 0.000 1.315 229 L CA -0.248 54.558 54.840 -0.056 0.000 1.231 229 L CB 0.223 42.240 42.059 -0.070 0.000 1.444 229 L HN 0.322 nan 8.230 nan 0.000 0.409 230 K N -1.098 119.277 120.400 -0.041 0.000 2.504 230 K HA -0.039 4.298 4.320 0.029 0.000 0.195 230 K C 0.625 177.205 176.600 -0.033 0.000 1.036 230 K CA 0.689 56.955 56.287 -0.036 0.000 0.984 230 K CB 0.166 32.649 32.500 -0.028 0.000 0.788 230 K HN 0.373 nan 8.250 nan 0.000 0.488 231 N N 1.214 119.892 118.700 -0.036 0.000 2.235 231 N HA 0.119 4.877 4.740 0.029 0.000 0.209 231 N C -0.312 175.174 175.510 -0.040 0.000 1.122 231 N CA -0.030 53.001 53.050 -0.032 0.000 0.845 231 N CB 0.311 38.782 38.487 -0.027 0.000 1.004 231 N HN 0.186 nan 8.380 nan 0.000 0.499 232 L N 1.045 122.237 121.223 -0.052 0.000 2.499 232 L HA 0.020 4.378 4.340 0.029 0.000 0.273 232 L C 1.070 177.909 176.870 -0.053 0.000 1.195 232 L CA 0.232 55.031 54.840 -0.067 0.000 0.882 232 L CB 0.625 42.632 42.059 -0.087 0.000 1.133 232 L HN -0.070 nan 8.230 nan 0.000 0.483 233 D N 1.566 121.934 120.400 -0.053 0.000 2.379 233 D HA 0.127 4.785 4.640 0.029 0.000 0.218 233 D C -0.098 176.176 176.300 -0.043 0.000 1.006 233 D CA 0.833 54.812 54.000 -0.035 0.000 0.893 233 D CB 1.007 41.797 40.800 -0.016 0.000 1.019 233 D HN 0.186 nan 8.370 nan 0.000 0.503 234 V N 1.881 121.744 119.914 -0.084 0.000 2.569 234 V HA 0.396 4.534 4.120 0.029 0.000 0.301 234 V C -1.197 174.754 176.094 -0.238 0.000 1.044 234 V CA -0.829 61.402 62.300 -0.115 0.000 0.874 234 V CB 2.692 34.469 31.823 -0.078 0.000 1.002 234 V HN -0.054 nan 8.190 nan 0.000 0.424 235 L N 4.568 125.670 121.223 -0.202 0.000 2.470 235 L HA 0.704 5.062 4.340 0.029 0.000 0.268 235 L C -0.750 175.992 176.870 -0.214 0.000 0.964 235 L CA 0.068 54.764 54.840 -0.240 0.000 0.839 235 L CB 2.203 44.157 42.059 -0.175 0.000 1.276 235 L HN 0.727 nan 8.230 nan 0.000 0.403 236 E N 5.874 125.942 120.200 -0.220 0.000 2.234 236 E HA 0.489 4.857 4.350 0.029 0.000 0.266 236 E C -0.614 175.863 176.600 -0.205 0.000 0.877 236 E CA -0.445 55.815 56.400 -0.234 0.000 0.758 236 E CB 2.391 32.157 29.700 0.110 0.000 1.170 236 E HN 0.650 nan 8.360 nan 0.000 0.415 237 L N 2.868 123.877 121.223 -0.357 0.000 3.439 237 L HA 0.289 4.646 4.340 0.029 0.000 0.313 237 L C -0.621 176.226 176.870 -0.040 0.000 1.292 237 L CA -0.327 54.449 54.840 -0.106 0.000 1.020 237 L CB 0.355 42.393 42.059 -0.035 0.000 1.424 237 L HN 0.472 nan 8.230 nan 0.000 0.612 238 F N 0.292 120.291 119.950 0.081 0.000 2.553 238 F HA 0.096 4.640 4.527 0.029 0.000 0.356 238 F C 1.613 177.264 175.800 -0.247 0.000 1.142 238 F CA 0.200 58.148 58.000 -0.087 0.000 1.322 238 F CB 0.285 39.323 39.000 0.065 0.000 1.126 238 F HN 0.004 nan 8.300 nan 0.000 0.599 239 S N 1.456 116.846 115.700 -0.517 0.000 3.625 239 S HA -0.163 4.325 4.470 0.029 0.000 0.426 239 S C -0.470 174.047 174.600 -0.138 0.000 0.884 239 S CA -0.222 57.780 58.200 -0.330 0.000 1.322 239 S CB -1.259 61.910 63.200 -0.052 0.000 0.905 239 S HN 0.517 nan 8.310 nan 0.000 0.586 240 Q N 1.380 121.082 119.800 -0.163 0.000 2.235 240 Q HA 0.430 4.787 4.340 0.029 0.000 0.250 240 Q C 0.342 176.339 176.000 -0.005 0.000 0.909 240 Q CA -0.099 55.722 55.803 0.029 0.000 0.910 240 Q CB 0.830 29.689 28.738 0.202 0.000 1.223 240 Q HN 0.664 nan 8.270 nan 0.000 0.432 241 E N 0.687 120.924 120.200 0.062 0.000 2.165 241 E HA 0.632 5.000 4.350 0.029 0.000 0.266 241 E C -1.116 175.444 176.600 -0.065 0.000 0.889 241 E CA -0.675 55.709 56.400 -0.027 0.000 0.756 241 E CB 1.729 31.385 29.700 -0.072 0.000 1.131 241 E HN 0.576 nan 8.360 nan 0.000 0.411 242 A N 3.150 125.944 122.820 -0.043 0.000 2.324 242 A HA 0.611 4.949 4.320 0.029 0.000 0.330 242 A C -1.158 176.358 177.584 -0.113 0.000 1.165 242 A CA -0.675 51.327 52.037 -0.058 0.000 0.813 242 A CB 0.801 19.810 19.000 0.015 0.000 1.197 242 A HN 0.474 nan 8.150 nan 0.000 0.484 243 L N 2.652 123.808 121.223 -0.111 0.000 2.343 243 L HA 0.457 4.815 4.340 0.029 0.000 0.278 243 L C -0.796 176.053 176.870 -0.036 0.000 0.996 243 L CA -0.495 54.292 54.840 -0.089 0.000 0.831 243 L CB 1.065 43.058 42.059 -0.110 0.000 1.232 243 L HN 0.673 nan 8.230 nan 0.000 0.413 244 N N 3.613 122.302 118.700 -0.018 0.000 2.482 244 N HA 0.203 4.960 4.740 0.029 0.000 0.260 244 N C -0.404 175.114 175.510 0.013 0.000 1.236 244 N CA -0.163 52.896 53.050 0.016 0.000 0.938 244 N CB 0.805 39.320 38.487 0.048 0.000 1.128 244 N HN 0.505 nan 8.380 nan 0.000 0.448 245 K N 1.461 121.876 120.400 0.025 0.000 2.295 245 K HA 0.202 4.540 4.320 0.029 0.000 0.270 245 K C -2.139 174.477 176.600 0.027 0.000 1.011 245 K CA -1.088 55.213 56.287 0.024 0.000 0.953 245 K CB 0.027 32.544 32.500 0.029 0.000 0.956 245 K HN 0.340 nan 8.250 nan 0.000 0.477 246 P HA 0.019 nan 4.420 nan 0.000 0.268 246 P C -0.497 176.827 177.300 0.040 0.000 1.205 246 P CA 0.101 63.219 63.100 0.031 0.000 0.771 246 P CB 0.335 32.056 31.700 0.034 0.000 0.858 247 I N -1.088 119.511 120.570 0.047 0.000 3.170 247 I HA 0.524 4.712 4.170 0.029 0.000 0.312 247 I C -0.269 175.894 176.117 0.076 0.000 1.085 247 I CA -1.281 60.051 61.300 0.054 0.000 0.999 247 I CB 1.720 39.751 38.000 0.053 0.000 1.233 247 I HN 0.051 nan 8.210 nan 0.000 0.467 248 N N 1.948 120.693 118.700 0.075 0.000 2.520 248 N HA 0.057 4.815 4.740 0.029 0.000 0.273 248 N C -0.456 175.136 175.510 0.138 0.000 1.155 248 N CA -0.137 52.977 53.050 0.106 0.000 0.967 248 N CB 0.428 38.958 38.487 0.072 0.000 1.092 248 N HN 0.650 nan 8.380 nan 0.000 0.457 249 H N 2.416 121.572 119.070 0.143 0.000 2.897 249 H HA 0.010 4.583 4.556 0.029 0.000 0.347 249 H C -0.805 174.588 175.328 0.108 0.000 1.068 249 H CA 0.554 56.693 56.048 0.151 0.000 1.426 249 H CB 0.764 30.734 29.762 0.347 0.000 1.410 249 H HN 0.425 nan 8.280 nan 0.000 0.597 250 Q N 2.601 122.010 119.800 -0.651 0.000 2.389 250 Q HA 0.080 4.437 4.340 0.029 0.000 0.277 250 Q C 0.974 176.574 176.000 -0.666 0.000 1.082 250 Q CA -0.373 55.119 55.803 -0.518 0.000 0.810 250 Q CB 2.066 30.708 28.738 -0.161 0.000 1.374 250 Q HN 0.829 nan 8.270 nan 0.000 0.422 251 S N 0.993 116.521 115.700 -0.287 0.000 2.399 251 S HA -0.037 4.450 4.470 0.029 0.000 0.231 251 S C 0.336 174.991 174.600 0.092 0.000 1.022 251 S CA 0.886 59.066 58.200 -0.033 0.000 0.983 251 S CB 0.092 63.358 63.200 0.110 0.000 0.803 251 S HN 0.532 nan 8.310 nan 0.000 0.480 252 N N 1.635 120.372 118.700 0.061 0.000 2.706 252 N HA 0.393 5.151 4.740 0.029 0.000 0.240 252 N C -1.624 173.931 175.510 0.075 0.000 1.039 252 N CA -0.325 52.789 53.050 0.107 0.000 0.888 252 N CB 1.463 40.002 38.487 0.086 0.000 1.128 252 N HN 0.287 nan 8.380 nan 0.000 0.512 253 L N 2.398 123.699 121.223 0.130 0.000 2.334 253 L HA 0.497 4.855 4.340 0.029 0.000 0.277 253 L C -0.688 176.320 176.870 0.231 0.000 1.075 253 L CA -0.405 54.529 54.840 0.156 0.000 0.804 253 L CB 1.433 43.602 42.059 0.183 0.000 1.174 253 L HN 0.083 nan 8.230 nan 0.000 0.438 254 V N 5.221 125.242 119.914 0.177 0.000 2.577 254 V HA 0.554 4.692 4.120 0.029 0.000 0.303 254 V C -0.879 175.318 176.094 0.173 0.000 1.042 254 V CA -0.660 61.727 62.300 0.144 0.000 0.872 254 V CB 1.930 33.789 31.823 0.060 0.000 0.998 254 V HN 0.472 nan 8.190 nan 0.000 0.423 255 V N 6.556 126.597 119.914 0.211 0.000 2.525 255 V HA 0.426 4.564 4.120 0.029 0.000 0.299 255 V C -2.572 173.616 176.094 0.156 0.000 1.034 255 V CA -2.025 60.417 62.300 0.237 0.000 0.863 255 V CB 2.609 34.694 31.823 0.438 0.000 0.999 255 V HN 0.701 nan 8.190 nan 0.000 0.423 256 P HA 0.077 nan 4.420 nan 0.000 0.267 256 P C -0.403 176.981 177.300 0.140 0.000 1.205 256 P CA 0.007 63.163 63.100 0.093 0.000 0.765 256 P CB 0.311 32.058 31.700 0.079 0.000 0.828 257 N N 2.222 120.991 118.700 0.116 0.000 2.483 257 N HA 0.028 4.786 4.740 0.029 0.000 0.264 257 N C 0.600 176.199 175.510 0.149 0.000 1.197 257 N CA 0.473 53.611 53.050 0.148 0.000 0.927 257 N CB 0.179 38.745 38.487 0.132 0.000 1.065 257 N HN 0.323 nan 8.380 nan 0.000 0.461 258 T N -0.979 113.683 114.554 0.180 0.000 3.040 258 T HA 0.193 4.561 4.350 0.029 0.000 0.266 258 T C 0.272 174.991 174.700 0.032 0.000 1.005 258 T CA -0.369 61.791 62.100 0.101 0.000 0.906 258 T CB -0.254 68.679 68.868 0.108 0.000 1.082 258 T HN 0.094 nan 8.240 nan 0.000 0.531 259 V N 2.431 122.333 119.914 -0.021 0.000 2.408 259 V HA 0.417 4.555 4.120 0.029 0.000 0.267 259 V C -0.087 175.968 176.094 -0.065 0.000 1.047 259 V CA -0.405 61.782 62.300 -0.188 0.000 0.937 259 V CB 0.550 31.996 31.823 -0.630 0.000 0.999 259 V HN 0.354 nan 8.190 nan 0.000 0.472 260 K N 3.779 124.190 120.400 0.018 0.000 2.397 260 K HA 0.414 4.751 4.320 0.029 0.000 0.253 260 K C -0.246 176.383 176.600 0.048 0.000 0.932 260 K CA -0.827 55.480 56.287 0.034 0.000 0.795 260 K CB 1.903 34.411 32.500 0.013 0.000 1.159 260 K HN 0.535 nan 8.250 nan 0.000 0.424 261 N N 0.450 119.170 118.700 0.032 0.000 2.322 261 N HA 0.023 4.780 4.740 0.029 0.000 0.270 261 N C 1.104 176.576 175.510 -0.063 0.000 1.286 261 N CA 0.394 53.436 53.050 -0.014 0.000 0.948 261 N CB 0.897 39.391 38.487 0.013 0.000 1.164 261 N HN 0.685 nan 8.380 nan 0.000 0.551 262 T N -2.156 112.347 114.554 -0.085 0.000 2.915 262 T HA -0.162 4.206 4.350 0.029 0.000 0.269 262 T C 0.951 175.619 174.700 -0.053 0.000 1.071 262 T CA 1.357 63.406 62.100 -0.085 0.000 1.132 262 T CB -0.250 68.565 68.868 -0.088 0.000 0.878 262 T HN 0.636 nan 8.240 nan 0.000 0.479 263 D N 0.998 121.376 120.400 -0.037 0.000 2.349 263 D HA 0.196 4.853 4.640 0.029 0.000 0.224 263 D C 1.732 178.021 176.300 -0.018 0.000 1.029 263 D CA 0.706 54.691 54.000 -0.025 0.000 0.879 263 D CB -0.698 40.090 40.800 -0.018 0.000 0.906 263 D HN 0.622 nan 8.370 nan 0.000 0.528 264 G N 0.399 109.188 108.800 -0.019 0.000 2.225 264 G HA2 -0.313 3.664 3.960 0.029 0.000 0.254 264 G HA3 -0.313 3.664 3.960 0.029 0.000 0.254 264 G C 0.464 175.365 174.900 0.002 0.000 0.988 264 G CA 0.492 45.586 45.100 -0.010 0.000 0.625 264 G HN 0.880 nan 8.290 nan 0.000 0.527 265 S N 0.533 116.235 115.700 0.004 0.000 2.573 265 S HA 0.545 5.033 4.470 0.029 0.000 0.277 265 S C 0.545 175.158 174.600 0.023 0.000 1.346 265 S CA -0.365 57.843 58.200 0.014 0.000 1.034 265 S CB 1.116 64.323 63.200 0.012 0.000 0.879 265 S HN 0.737 nan 8.310 nan 0.000 0.528 266 L N 2.492 123.737 121.223 0.036 0.000 2.331 266 L HA 0.299 4.657 4.340 0.029 0.000 0.278 266 L C -0.284 176.600 176.870 0.022 0.000 1.106 266 L CA -0.881 53.984 54.840 0.042 0.000 0.824 266 L CB 0.933 43.045 42.059 0.089 0.000 1.142 266 L HN 0.520 nan 8.230 nan 0.000 0.443 267 V N 2.668 122.571 119.914 -0.019 0.000 2.455 267 V HA 0.051 4.189 4.120 0.029 0.000 0.273 267 V C 0.654 176.667 176.094 -0.134 0.000 1.045 267 V CA -0.396 61.878 62.300 -0.043 0.000 0.976 267 V CB 0.835 32.631 31.823 -0.045 0.000 0.993 267 V HN 0.764 nan 8.190 nan 0.000 0.475 268 T N 8.955 123.411 114.554 -0.164 0.000 2.928 268 T HA 0.171 4.539 4.350 0.029 0.000 0.305 268 T C -2.098 172.389 174.700 -0.355 0.000 1.035 268 T CA -0.286 61.566 62.100 -0.413 0.000 1.145 268 T CB 0.586 69.341 68.868 -0.188 0.000 0.963 268 T HN 0.523 nan 8.240 nan 0.000 0.545 269 P HA 0.289 nan 4.420 nan 0.000 0.276 269 P C 0.577 177.831 177.300 -0.077 0.000 1.244 269 P CA -0.500 62.501 63.100 -0.166 0.000 0.801 269 P CB 0.986 32.554 31.700 -0.219 0.000 1.006 270 E N 0.965 121.199 120.200 0.057 0.000 2.206 270 E HA 0.123 4.490 4.350 0.029 0.000 0.195 270 E C -0.065 176.566 176.600 0.052 0.000 0.935 270 E CA 0.414 56.848 56.400 0.057 0.000 0.875 270 E CB 0.224 29.988 29.700 0.106 0.000 0.841 270 E HN 0.363 nan 8.360 nan 0.000 0.477 271 I N 1.752 122.374 120.570 0.086 0.000 2.533 271 I HA 0.373 4.561 4.170 0.029 0.000 0.290 271 I C -0.852 175.352 176.117 0.145 0.000 1.056 271 I CA -0.886 60.466 61.300 0.086 0.000 1.057 271 I CB 2.176 40.221 38.000 0.075 0.000 1.240 271 I HN -0.039 nan 8.210 nan 0.000 0.423 272 I N 4.175 124.815 120.570 0.116 0.000 2.404 272 I HA 0.278 4.466 4.170 0.029 0.000 0.293 272 I C 0.736 176.999 176.117 0.244 0.000 0.992 272 I CA -0.402 61.010 61.300 0.186 0.000 1.149 272 I CB 2.123 40.093 38.000 -0.052 0.000 1.315 272 I HN 0.724 nan 8.210 nan 0.000 0.446 273 S N 2.595 118.535 115.700 0.401 0.000 2.587 273 S HA 0.064 4.552 4.470 0.029 0.000 0.260 273 S C 0.127 174.980 174.600 0.422 0.000 1.353 273 S CA -0.338 58.069 58.200 0.345 0.000 0.995 273 S CB 0.200 63.571 63.200 0.284 0.000 0.912 273 S HN 0.787 nan 8.310 nan 0.000 0.568 274 D N -0.069 120.481 120.400 0.251 0.000 2.704 274 D HA -0.148 4.510 4.640 0.029 0.000 0.232 274 D C 0.021 176.478 176.300 0.263 0.000 1.183 274 D CA 1.341 55.477 54.000 0.227 0.000 0.647 274 D CB -1.812 39.116 40.800 0.212 0.000 1.013 274 D HN 0.845 nan 8.370 nan 0.000 0.415 275 D N -1.848 118.655 120.400 0.171 0.000 2.811 275 D HA -0.181 4.477 4.640 0.029 0.000 0.231 275 D C 0.809 177.151 176.300 0.071 0.000 1.157 275 D CA 1.414 55.482 54.000 0.113 0.000 0.716 275 D CB -0.827 40.036 40.800 0.106 0.000 1.077 275 D HN 0.640 nan 8.370 nan 0.000 0.428 276 G N -0.111 108.692 108.800 0.006 0.000 2.634 276 G HA2 0.469 4.447 3.960 0.029 0.000 0.255 276 G HA3 0.469 4.447 3.960 0.029 0.000 0.255 276 G C 0.061 174.796 174.900 -0.274 0.000 1.205 276 G CA 0.122 45.003 45.100 -0.365 0.000 0.884 276 G HN 0.450 nan 8.290 nan 0.000 0.549 277 D N -2.567 117.634 120.400 -0.331 0.000 2.636 277 D HA 0.507 5.164 4.640 0.029 0.000 0.275 277 D C -1.576 174.604 176.300 -0.199 0.000 1.130 277 D CA -0.892 52.992 54.000 -0.193 0.000 1.031 277 D CB 1.361 42.097 40.800 -0.106 0.000 1.451 277 D HN 0.361 nan 8.370 nan 0.000 0.505 278 Y N -0.391 119.756 120.300 -0.254 0.000 2.391 278 Y HA 0.483 5.051 4.550 0.030 0.000 0.341 278 Y C -1.266 174.529 175.900 -0.175 0.000 0.965 278 Y CA -0.968 56.978 58.100 -0.255 0.000 1.067 278 Y CB 2.042 40.365 38.460 -0.229 0.000 1.199 278 Y HN 0.571 nan 8.280 nan 0.000 0.450 279 E N 6.414 126.224 120.200 -0.649 0.000 2.460 279 E HA 0.205 4.572 4.350 0.029 0.000 0.249 279 E C -1.243 174.890 176.600 -0.778 0.000 0.962 279 E CA -0.752 55.318 56.400 -0.550 0.000 0.787 279 E CB 0.710 30.233 29.700 -0.295 0.000 1.341 279 E HN 0.677 nan 8.360 nan 0.000 0.407 280 K N 4.967 124.790 120.400 -0.960 0.000 2.504 280 K HA 0.015 4.352 4.320 0.029 0.000 0.278 280 K C -1.594 174.789 176.600 -0.362 0.000 1.025 280 K CA -0.470 55.355 56.287 -0.769 0.000 1.093 280 K CB 0.577 32.888 32.500 -0.315 0.000 0.873 280 K HN 0.346 nan 8.250 nan 0.000 0.483 281 P HA 0.119 nan 4.420 nan 0.000 0.266 281 P C -1.210 176.003 177.300 -0.145 0.000 1.381 281 P CA -0.089 62.914 63.100 -0.161 0.000 0.940 281 P CB 0.250 31.920 31.700 -0.050 0.000 1.435 282 N N -0.481 118.034 118.700 -0.308 0.000 2.362 282 N HA 0.358 5.115 4.740 0.029 0.000 0.298 282 N C -0.813 174.562 175.510 -0.224 0.000 1.048 282 N CA -0.797 52.145 53.050 -0.181 0.000 0.858 282 N CB 2.219 40.620 38.487 -0.143 0.000 1.218 282 N HN -0.285 nan 8.380 nan 0.000 0.488 283 V N 1.808 121.636 119.914 -0.143 0.000 2.567 283 V HA 0.401 4.538 4.120 0.029 0.000 0.289 283 V C -0.040 175.824 176.094 -0.385 0.000 1.049 283 V CA -0.328 61.761 62.300 -0.352 0.000 0.969 283 V CB 1.073 32.514 31.823 -0.637 0.000 0.995 283 V HN 0.638 nan 8.190 nan 0.000 0.471 284 K N 3.695 123.760 120.400 -0.558 0.000 2.464 284 K HA 0.588 4.926 4.320 0.029 0.000 0.253 284 K C -1.685 174.709 176.600 -0.342 0.000 0.933 284 K CA -0.560 55.573 56.287 -0.256 0.000 0.801 284 K CB 2.604 35.017 32.500 -0.146 0.000 1.271 284 K HN 0.601 nan 8.250 nan 0.000 0.430 285 W N 2.070 123.397 121.300 0.045 0.000 3.129 285 W HA 0.180 4.857 4.660 0.029 0.000 0.333 285 W C -0.564 176.018 176.519 0.105 0.000 1.141 285 W CA -0.566 56.820 57.345 0.067 0.000 1.224 285 W CB 1.647 31.140 29.460 0.055 0.000 1.393 285 W HN 0.590 nan 8.180 nan 0.000 0.499 286 H N 4.147 123.351 119.070 0.222 0.000 2.705 286 H HA 0.345 4.919 4.556 0.029 0.000 0.291 286 H C -0.767 174.662 175.328 0.169 0.000 1.085 286 H CA 0.090 56.227 56.048 0.149 0.000 1.357 286 H CB 0.537 30.355 29.762 0.094 0.000 1.419 286 H HN 0.304 nan 8.280 nan 0.000 0.462 287 L N 9.161 130.358 121.223 -0.043 0.000 2.603 287 L HA 0.226 4.583 4.340 0.029 0.000 0.242 287 L C -1.586 175.258 176.870 -0.043 0.000 1.169 287 L CA -1.711 53.120 54.840 -0.013 0.000 1.029 287 L CB 1.296 43.460 42.059 0.175 0.000 1.361 287 L HN 0.574 nan 8.230 nan 0.000 0.439 288 P HA -0.105 nan 4.420 nan 0.000 0.222 288 P C 0.077 177.383 177.300 0.009 0.000 1.147 288 P CA 1.120 64.124 63.100 -0.161 0.000 0.790 288 P CB 0.422 31.994 31.700 -0.213 0.000 0.780 289 E N -1.227 118.968 120.200 -0.008 0.000 2.263 289 E HA 0.413 4.781 4.350 0.029 0.000 0.264 289 E C -0.606 175.899 176.600 -0.159 0.000 0.923 289 E CA -1.154 55.233 56.400 -0.021 0.000 0.802 289 E CB 0.383 30.063 29.700 -0.034 0.000 1.228 289 E HN -0.132 nan 8.360 nan 0.000 0.417 290 F N 1.397 121.084 119.950 -0.439 0.000 2.629 290 F HA 0.237 4.782 4.527 0.029 0.000 0.369 290 F C 0.204 175.775 175.800 -0.382 0.000 1.125 290 F CA 0.837 58.384 58.000 -0.755 0.000 1.330 290 F CB 0.472 39.188 39.000 -0.472 0.000 1.071 290 F HN 0.269 nan 8.300 nan 0.000 0.595 291 T N 4.177 117.890 114.554 -1.401 0.000 2.900 291 T HA 0.257 4.625 4.350 0.029 0.000 0.303 291 T C 0.315 174.169 174.700 -1.409 0.000 1.142 291 T CA -0.476 60.957 62.100 -1.112 0.000 1.007 291 T CB 0.918 69.483 68.868 -0.506 0.000 1.156 291 T HN 0.728 nan 8.240 nan 0.000 0.490 292 N N 2.548 120.742 118.700 -0.844 0.000 2.461 292 N HA 0.144 4.902 4.740 0.029 0.000 0.188 292 N C 0.147 175.502 175.510 -0.259 0.000 1.134 292 N CA 0.106 52.879 53.050 -0.462 0.000 0.878 292 N CB 0.266 38.696 38.487 -0.096 0.000 0.972 292 N HN 0.788 nan 8.380 nan 0.000 0.456 293 E N -0.479 119.538 120.200 -0.304 0.000 2.388 293 E HA 0.328 4.695 4.350 0.029 0.000 0.282 293 E C -1.720 174.701 176.600 -0.299 0.000 1.026 293 E CA -0.774 55.487 56.400 -0.232 0.000 0.820 293 E CB 1.696 31.305 29.700 -0.152 0.000 1.226 293 E HN -0.046 nan 8.360 nan 0.000 0.432 294 V N -0.262 119.432 119.914 -0.366 0.000 3.155 294 V HA 0.964 5.101 4.120 0.029 0.000 0.313 294 V C -0.467 175.520 176.094 -0.178 0.000 1.162 294 V CA -0.196 61.846 62.300 -0.430 0.000 1.048 294 V CB 1.504 32.615 31.823 -1.186 0.000 1.092 294 V HN 0.852 nan 8.190 nan 0.000 0.447 295 S N 0.233 115.993 115.700 0.100 0.000 2.611 295 S HA 0.916 5.404 4.470 0.029 0.000 0.268 295 S C -1.128 173.771 174.600 0.499 0.000 1.156 295 S CA -0.651 57.667 58.200 0.196 0.000 0.817 295 S CB 1.760 64.978 63.200 0.029 0.000 1.122 295 S HN 2.108 nan 8.310 nan 0.000 0.466 296 F N -1.243 118.851 119.950 0.241 0.000 2.645 296 F HA 0.864 5.408 4.527 0.030 0.000 0.310 296 F C -1.557 174.330 175.800 0.146 0.000 1.102 296 F CA -1.393 56.723 58.000 0.194 0.000 0.952 296 F CB 0.914 40.021 39.000 0.179 0.000 1.326 296 F HN 0.601 nan 8.300 nan 0.000 0.456 297 I N 2.584 123.309 120.570 0.257 0.000 2.530 297 I HA 0.570 4.757 4.170 0.029 0.000 0.297 297 I C -1.184 175.065 176.117 0.220 0.000 1.011 297 I CA -0.972 60.389 61.300 0.102 0.000 1.107 297 I CB 2.089 40.107 38.000 0.031 0.000 1.285 297 I HN 0.695 nan 8.210 nan 0.000 0.436 298 F N 5.429 125.424 119.950 0.075 0.000 2.576 298 F HA 0.741 5.285 4.527 0.029 0.000 0.313 298 F C -1.529 174.335 175.800 0.107 0.000 1.078 298 F CA -1.133 56.899 58.000 0.053 0.000 0.921 298 F CB 1.325 40.312 39.000 -0.023 0.000 1.232 298 F HN 0.381 nan 8.300 nan 0.000 0.459 299 Y N 2.334 122.711 120.300 0.128 0.000 2.441 299 Y HA 0.628 5.195 4.550 0.029 0.000 0.334 299 Y C -1.938 174.060 175.900 0.165 0.000 1.061 299 Y CA -1.072 57.089 58.100 0.101 0.000 1.032 299 Y CB 2.030 40.503 38.460 0.022 0.000 1.266 299 Y HN 0.912 nan 8.280 nan 0.000 0.441 300 Q N 8.141 127.817 119.800 -0.206 0.000 2.263 300 Q HA 0.560 4.918 4.340 0.029 0.000 0.266 300 Q C -3.122 172.757 176.000 -0.202 0.000 1.002 300 Q CA -2.295 53.340 55.803 -0.281 0.000 0.790 300 Q CB 2.724 31.531 28.738 0.116 0.000 1.272 300 Q HN 0.427 nan 8.270 nan 0.000 0.435 301 P HA 0.145 nan 4.420 nan 0.000 0.276 301 P C -0.797 176.513 177.300 0.017 0.000 1.235 301 P CA -0.243 62.845 63.100 -0.021 0.000 0.772 301 P CB 0.890 32.589 31.700 -0.002 0.000 0.871 302 V N 0.954 120.898 119.914 0.050 0.000 2.715 302 V HA 0.766 4.904 4.120 0.029 0.000 0.310 302 V C -0.523 175.565 176.094 -0.009 0.000 1.054 302 V CA -0.490 61.815 62.300 0.009 0.000 0.928 302 V CB 2.001 33.813 31.823 -0.019 0.000 1.007 302 V HN 0.423 nan 8.190 nan 0.000 0.437 303 T N 6.112 120.652 114.554 -0.022 0.000 2.792 303 T HA 0.724 5.092 4.350 0.029 0.000 0.280 303 T C -0.384 174.291 174.700 -0.042 0.000 0.990 303 T CA -0.096 61.988 62.100 -0.026 0.000 0.960 303 T CB 0.810 69.668 68.868 -0.016 0.000 0.939 303 T HN 0.696 nan 8.240 nan 0.000 0.439 304 I N 2.248 122.787 120.570 -0.052 0.000 2.498 304 I HA 0.575 4.763 4.170 0.029 0.000 0.290 304 I C 1.109 177.196 176.117 -0.050 0.000 1.032 304 I CA -0.761 60.504 61.300 -0.058 0.000 1.073 304 I CB 1.623 39.576 38.000 -0.079 0.000 1.251 304 I HN 0.863 nan 8.210 nan 0.000 0.426 305 G N 6.162 114.937 108.800 -0.042 0.000 2.591 305 G HA2 -0.329 3.648 3.960 0.029 0.000 0.298 305 G HA3 -0.329 3.648 3.960 0.029 0.000 0.298 305 G C 0.464 175.347 174.900 -0.029 0.000 1.195 305 G CA 0.512 45.590 45.100 -0.036 0.000 0.989 305 G HN 0.727 nan 8.290 nan 0.000 0.551 306 K N 1.324 121.707 120.400 -0.028 0.000 2.397 306 K HA 0.616 4.954 4.320 0.029 0.000 0.202 306 K C 0.672 177.261 176.600 -0.020 0.000 1.022 306 K CA 0.508 56.784 56.287 -0.019 0.000 1.141 306 K CB 1.005 33.497 32.500 -0.014 0.000 0.857 306 K HN 0.762 nan 8.250 nan 0.000 0.514 307 A N 1.922 124.723 122.820 -0.031 0.000 2.325 307 A HA 0.511 4.848 4.320 0.029 0.000 0.333 307 A C -0.913 176.654 177.584 -0.029 0.000 1.155 307 A CA -0.604 51.412 52.037 -0.035 0.000 0.814 307 A CB 0.964 19.927 19.000 -0.062 0.000 1.206 307 A HN 0.143 nan 8.150 nan 0.000 0.482 308 K N 0.770 121.160 120.400 -0.017 0.000 2.324 308 K HA 0.748 5.086 4.320 0.029 0.000 0.253 308 K C -0.807 175.787 176.600 -0.011 0.000 0.932 308 K CA -0.292 55.994 56.287 -0.002 0.000 0.799 308 K CB 1.823 34.338 32.500 0.024 0.000 1.154 308 K HN 1.066 nan 8.250 nan 0.000 0.425 309 A N 3.439 126.249 122.820 -0.016 0.000 2.566 309 A HA 0.619 4.957 4.320 0.029 0.000 0.292 309 A C -1.396 176.213 177.584 0.042 0.000 1.112 309 A CA -0.993 51.008 52.037 -0.060 0.000 0.707 309 A CB 1.461 20.365 19.000 -0.159 0.000 1.302 309 A HN 0.793 nan 8.150 nan 0.000 0.409 310 R N 0.621 121.137 120.500 0.026 0.000 2.239 310 R HA 0.354 4.712 4.340 0.029 0.000 0.332 310 R C -1.488 174.992 176.300 0.300 0.000 0.988 310 R CA -0.244 56.054 56.100 0.330 0.000 0.859 310 R CB 1.103 31.670 30.300 0.445 0.000 1.148 310 R HN 0.544 nan 8.270 nan 0.000 0.482 311 F N 5.320 125.397 119.950 0.211 0.000 2.404 311 F HA 0.256 4.801 4.527 0.030 0.000 0.358 311 F C -0.241 175.803 175.800 0.407 0.000 1.120 311 F CA -0.804 57.323 58.000 0.213 0.000 1.144 311 F CB 0.182 39.295 39.000 0.189 0.000 1.133 311 F HN 0.614 nan 8.300 nan 0.000 0.495 312 H N 3.086 122.107 119.070 -0.082 0.000 3.042 312 H HA 0.855 5.429 4.556 0.030 0.000 0.346 312 H C -0.758 174.024 175.328 -0.909 0.000 1.294 312 H CA -0.655 55.079 56.048 -0.523 0.000 1.141 312 H CB 1.494 31.196 29.762 -0.100 0.000 1.872 312 H HN 0.859 nan 8.280 nan 0.000 0.541 313 G N 0.476 108.366 108.800 -1.517 0.000 2.325 313 G HA2 0.455 4.433 3.960 0.029 0.000 0.295 313 G HA3 0.455 4.433 3.960 0.029 0.000 0.295 313 G C -1.734 172.687 174.900 -0.798 0.000 1.274 313 G CA -0.769 43.724 45.100 -1.012 0.000 0.857 313 G HN 0.922 nan 8.290 nan 0.000 0.499 314 R N -1.622 118.697 120.500 -0.302 0.000 2.867 314 R HA 0.836 5.194 4.340 0.029 0.000 0.268 314 R C -1.600 174.638 176.300 -0.103 0.000 1.014 314 R CA -0.904 55.102 56.100 -0.156 0.000 0.946 314 R CB 2.141 32.361 30.300 -0.134 0.000 1.208 314 R HN 0.499 nan 8.270 nan 0.000 0.477 315 V N 1.324 121.040 119.914 -0.331 0.000 2.409 315 V HA 0.384 4.522 4.120 0.029 0.000 0.291 315 V C -0.477 175.414 176.094 -0.338 0.000 1.020 315 V CA -0.673 61.365 62.300 -0.436 0.000 0.848 315 V CB 1.809 33.082 31.823 -0.916 0.000 0.990 315 V HN 0.872 nan 8.190 nan 0.000 0.430 316 T N 4.243 118.689 114.554 -0.180 0.000 2.795 316 T HA 0.429 4.797 4.350 0.029 0.000 0.282 316 T C -0.353 174.301 174.700 -0.077 0.000 0.980 316 T CA -0.316 61.714 62.100 -0.116 0.000 1.012 316 T CB 1.417 70.226 68.868 -0.098 0.000 0.936 316 T HN 0.633 nan 8.240 nan 0.000 0.457 317 Q N 4.088 123.846 119.800 -0.071 0.000 2.508 317 Q HA 0.368 4.726 4.340 0.029 0.000 0.247 317 Q C -2.731 173.215 176.000 -0.090 0.000 1.047 317 Q CA -2.415 53.354 55.803 -0.056 0.000 0.783 317 Q CB 0.819 29.524 28.738 -0.055 0.000 1.172 317 Q HN 0.249 nan 8.270 nan 0.000 0.515 318 P HA 0.152 nan 4.420 nan 0.000 0.272 318 P C -0.875 176.413 177.300 -0.020 0.000 1.223 318 P CA -0.001 63.072 63.100 -0.044 0.000 0.784 318 P CB 0.756 32.447 31.700 -0.015 0.000 0.923 319 L N 1.529 122.753 121.223 0.002 0.000 2.381 319 L HA 0.542 4.900 4.340 0.029 0.000 0.268 319 L C 0.392 177.427 176.870 0.275 0.000 0.997 319 L CA -0.894 54.004 54.840 0.097 0.000 0.818 319 L CB 2.138 44.222 42.059 0.041 0.000 1.310 319 L HN 0.308 nan 8.230 nan 0.000 0.416 320 K N 2.586 123.148 120.400 0.270 0.000 2.164 320 K HA 0.445 4.783 4.320 0.029 0.000 0.258 320 K C -0.487 176.202 176.600 0.150 0.000 0.951 320 K CA -0.595 55.811 56.287 0.198 0.000 0.844 320 K CB 1.851 34.403 32.500 0.086 0.000 1.099 320 K HN 0.561 nan 8.250 nan 0.000 0.435 321 E N 0.000 120.076 120.200 -0.207 0.000 2.725 321 E HA 0.000 4.368 4.350 0.029 0.000 0.291 321 E CA 0.000 56.116 56.400 -0.473 0.000 0.976 321 E CB 0.000 29.171 29.700 -0.882 0.000 0.812 321 E HN 0.000 nan 8.360 nan 0.000 0.440