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 2q8f_1_A DATA FIRST_RESID 41 DATA SEQUENCE GVPGQVDFYA RFSPSPLSMK QFLDFGSXXX CEKTSFMFLR QELPVRLANI DATA SEQUENCE MKEISLLPDN LLRTPSVQLV QSWYIQSLQE LLDFKDKSAE DAKAIYDFTD DATA SEQUENCE TVIRIRNRHN DVIPTMAQGV IEYKESFXXD PVTSQNVQYF LDRFYMSRIS DATA SEQUENCE IRMLLNQHSL LFGXXXXXXX XXXXHIGSIN PNCNVLEVIK DGYENARRLC DATA SEQUENCE DLYYINSPEL ELEELNAKSP GQPIQVVYVP SHLYHMVFEL FKNAMRATME DATA SEQUENCE HHANRGVYPP IQVHVTLGNE DLTVKMSDRG GGVPLRKIDR LFNYMYSTAP DATA SEQUENCE RPRVETSRAV PLAGFGYGLP ISRLYAQYFQ GDLKLYSLEG YGTDAVIYIK DATA SEQUENCE ALSTDSIERL PVYNKAAWKH YNTNXXADDW CVP 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 4.006 3.960 0.076 0.000 0.244 41 G C 0.000 174.926 174.900 0.044 0.000 0.946 41 G CA 0.000 45.117 45.100 0.029 0.000 0.502 42 V N 2.713 122.654 119.914 0.046 0.000 2.379 42 V HA 0.027 4.192 4.120 0.076 0.000 0.245 42 V C -0.031 176.105 176.094 0.070 0.000 1.044 42 V CA 2.564 64.901 62.300 0.061 0.000 1.036 42 V CB -1.007 30.849 31.823 0.055 0.000 0.664 42 V HN 0.328 nan 8.190 nan 0.000 0.453 43 P HA -0.173 nan 4.420 nan 0.000 0.215 43 P C 1.774 179.118 177.300 0.072 0.000 1.157 43 P CA 2.044 65.174 63.100 0.050 0.000 0.874 43 P CB -0.356 31.362 31.700 0.030 0.000 0.790 44 G N -0.361 108.481 108.800 0.070 0.000 2.446 44 G HA2 -0.306 3.700 3.960 0.076 0.000 0.217 44 G HA3 -0.306 3.700 3.960 0.076 0.000 0.217 44 G C 1.545 176.528 174.900 0.139 0.000 1.168 44 G CA 0.861 46.012 45.100 0.085 0.000 0.771 44 G HN 0.319 nan 8.290 nan 0.000 0.551 45 Q N -0.311 119.578 119.800 0.149 0.000 2.050 45 Q HA -0.058 4.327 4.340 0.076 0.000 0.202 45 Q C 2.902 179.113 176.000 0.351 0.000 0.980 45 Q CA 1.446 57.398 55.803 0.248 0.000 0.840 45 Q CB -0.338 28.526 28.738 0.210 0.000 0.898 45 Q HN 0.363 nan 8.270 nan 0.000 0.424 46 V N 1.891 121.947 119.914 0.237 0.000 2.287 46 V HA -0.295 3.871 4.120 0.076 0.000 0.248 46 V C 1.662 177.879 176.094 0.205 0.000 1.053 46 V CA 2.125 64.553 62.300 0.214 0.000 1.027 46 V CB -0.596 31.298 31.823 0.120 0.000 0.646 46 V HN 0.365 nan 8.190 nan 0.000 0.447 47 D N -0.691 119.802 120.400 0.156 0.000 2.117 47 D HA -0.187 4.498 4.640 0.076 0.000 0.197 47 D C 1.902 178.271 176.300 0.115 0.000 0.987 47 D CA 1.357 55.427 54.000 0.117 0.000 0.829 47 D CB -0.363 40.487 40.800 0.082 0.000 0.961 47 D HN 0.466 nan 8.370 nan 0.000 0.460 48 F N 0.550 120.501 119.950 0.003 0.000 2.069 48 F HA -0.283 4.289 4.527 0.076 0.000 0.298 48 F C 2.063 177.803 175.800 -0.100 0.000 1.113 48 F CA 1.524 59.454 58.000 -0.116 0.000 1.214 48 F CB -0.360 38.509 39.000 -0.219 0.000 0.978 48 F HN -0.067 nan 8.300 nan 0.000 0.474 49 Y N -0.337 120.187 120.300 0.374 0.000 2.395 49 Y HA 0.128 4.723 4.550 0.076 0.000 0.293 49 Y C 2.379 178.442 175.900 0.272 0.000 1.123 49 Y CA 0.736 59.065 58.100 0.382 0.000 1.227 49 Y CB -0.966 37.679 38.460 0.308 0.000 1.012 49 Y HN 0.140 nan 8.280 nan 0.000 0.552 50 A N -0.093 122.889 122.820 0.270 0.000 2.119 50 A HA -0.076 4.289 4.320 0.076 0.000 0.217 50 A C 2.145 179.807 177.584 0.131 0.000 1.153 50 A CA 0.629 52.797 52.037 0.219 0.000 0.692 50 A CB -0.228 18.885 19.000 0.188 0.000 0.799 50 A HN 0.142 nan 8.150 nan 0.000 0.458 51 R N -0.515 119.942 120.500 -0.073 0.000 2.120 51 R HA -0.024 4.361 4.340 0.076 0.000 0.234 51 R C -0.117 175.959 176.300 -0.372 0.000 1.123 51 R CA 0.446 56.363 56.100 -0.305 0.000 0.975 51 R CB -0.850 29.087 30.300 -0.605 0.000 0.866 51 R HN 0.537 nan 8.270 nan 0.000 0.446 52 F N 0.139 120.047 119.950 -0.070 0.000 2.410 52 F HA 0.086 4.659 4.527 0.076 0.000 0.334 52 F C 1.314 177.125 175.800 0.019 0.000 1.134 52 F CA -0.151 57.826 58.000 -0.038 0.000 1.227 52 F CB 0.473 39.453 39.000 -0.032 0.000 1.194 52 F HN -0.210 nan 8.300 nan 0.000 0.571 53 S N 2.515 118.342 115.700 0.212 0.000 2.525 53 S HA 0.443 4.959 4.470 0.076 0.000 0.278 53 S C -2.441 172.244 174.600 0.141 0.000 1.234 53 S CA -1.644 56.643 58.200 0.146 0.000 1.058 53 S CB 0.564 63.823 63.200 0.098 0.000 0.983 53 S HN 0.209 nan 8.310 nan 0.000 0.495 54 P HA 0.108 nan 4.420 nan 0.000 0.267 54 P C -1.143 176.212 177.300 0.090 0.000 1.201 54 P CA 0.006 63.160 63.100 0.090 0.000 0.775 54 P CB 0.403 32.157 31.700 0.090 0.000 0.854 55 S N 3.147 118.904 115.700 0.096 0.000 2.532 55 S HA 0.401 4.917 4.470 0.076 0.000 0.318 55 S C -2.395 172.293 174.600 0.146 0.000 1.083 55 S CA -1.103 57.172 58.200 0.125 0.000 1.131 55 S CB 0.380 63.684 63.200 0.174 0.000 0.973 55 S HN 0.318 nan 8.310 nan 0.000 0.468 56 P HA 0.307 nan 4.420 nan 0.000 0.275 56 P C -0.824 176.492 177.300 0.026 0.000 1.227 56 P CA -0.383 62.767 63.100 0.085 0.000 0.781 56 P CB 0.528 32.267 31.700 0.065 0.000 0.906 57 L N 1.339 122.549 121.223 -0.021 0.000 2.334 57 L HA 0.482 4.868 4.340 0.076 0.000 0.272 57 L C 0.922 177.784 176.870 -0.013 0.000 1.020 57 L CA -0.750 53.971 54.840 -0.198 0.000 0.812 57 L CB 1.582 43.207 42.059 -0.722 0.000 1.264 57 L HN 0.408 nan 8.230 nan 0.000 0.439 58 S N 0.918 116.599 115.700 -0.031 0.000 2.652 58 S HA 0.235 4.750 4.470 0.076 0.000 0.270 58 S C 0.746 175.441 174.600 0.160 0.000 1.243 58 S CA -0.684 57.569 58.200 0.089 0.000 0.999 58 S CB 1.365 64.580 63.200 0.025 0.000 0.973 58 S HN 0.704 nan 8.310 nan 0.000 0.544 59 M N 1.355 121.016 119.600 0.101 0.000 2.108 59 M HA -0.072 4.453 4.480 0.076 0.000 0.261 59 M C 2.027 178.359 176.300 0.054 0.000 1.066 59 M CA 1.940 57.236 55.300 -0.007 0.000 1.107 59 M CB -0.709 31.662 32.600 -0.382 0.000 1.356 59 M HN 0.894 nan 8.290 nan 0.000 0.406 60 K N -0.459 119.946 120.400 0.008 0.000 2.063 60 K HA -0.210 4.155 4.320 0.076 0.000 0.208 60 K C 1.943 178.556 176.600 0.022 0.000 1.048 60 K CA 1.964 58.256 56.287 0.008 0.000 0.928 60 K CB -0.150 32.347 32.500 -0.005 0.000 0.713 60 K HN 0.565 nan 8.250 nan 0.000 0.442 61 Q N -0.894 118.898 119.800 -0.013 0.000 2.119 61 Q HA -0.118 4.267 4.340 0.076 0.000 0.201 61 Q C 1.929 177.909 176.000 -0.032 0.000 0.972 61 Q CA 1.483 57.241 55.803 -0.075 0.000 0.847 61 Q CB -0.110 28.502 28.738 -0.210 0.000 0.903 61 Q HN 0.253 nan 8.270 nan 0.000 0.433 62 F N 0.213 120.180 119.950 0.029 0.000 2.126 62 F HA -0.228 4.344 4.527 0.076 0.000 0.299 62 F C 2.011 177.865 175.800 0.089 0.000 1.096 62 F CA 0.982 59.030 58.000 0.080 0.000 1.255 62 F CB -0.321 38.719 39.000 0.067 0.000 0.997 62 F HN 0.095 nan 8.300 nan 0.000 0.479 63 L N -0.110 121.247 121.223 0.224 0.000 2.049 63 L HA -0.128 4.257 4.340 0.076 0.000 0.203 63 L C 1.970 178.887 176.870 0.078 0.000 1.074 63 L CA 1.698 56.601 54.840 0.105 0.000 0.749 63 L CB -0.894 41.189 42.059 0.040 0.000 0.907 63 L HN -0.095 nan 8.230 nan 0.000 0.439 64 D N -1.004 119.441 120.400 0.075 0.000 2.133 64 D HA -0.273 4.413 4.640 0.076 0.000 0.195 64 D C 1.957 178.317 176.300 0.101 0.000 0.997 64 D CA 1.472 55.509 54.000 0.061 0.000 0.840 64 D CB -0.237 40.591 40.800 0.047 0.000 0.947 64 D HN 0.332 nan 8.370 nan 0.000 0.452 65 F N 1.154 121.104 119.950 0.001 0.000 2.039 65 F HA -0.020 4.552 4.527 0.075 0.000 0.294 65 F C 2.355 178.185 175.800 0.051 0.000 1.130 65 F CA 2.072 60.086 58.000 0.024 0.000 1.189 65 F CB -0.830 38.179 39.000 0.014 0.000 0.983 65 F HN -0.017 nan 8.300 nan 0.000 0.471 66 G N -0.246 108.477 108.800 -0.128 0.000 2.513 66 G HA2 -0.219 3.786 3.960 0.076 0.000 0.219 66 G HA3 -0.219 3.786 3.960 0.076 0.000 0.219 66 G C 0.889 175.647 174.900 -0.235 0.000 1.160 66 G CA 1.150 46.092 45.100 -0.263 0.000 0.767 66 G HN 0.603 nan 8.290 nan 0.000 0.571 72 E N 2.551 122.566 120.200 -0.308 0.000 2.153 72 E HA -0.164 4.231 4.350 0.076 0.000 0.194 72 E C 1.671 178.114 176.600 -0.262 0.000 0.988 72 E CA 1.428 57.260 56.400 -0.947 0.000 0.811 72 E CB 0.248 29.510 29.700 -0.730 0.000 0.746 72 E HN 0.771 nan 8.360 nan 0.000 0.466 73 K N -0.477 119.893 120.400 -0.050 0.000 2.062 73 K HA -0.056 4.310 4.320 0.076 0.000 0.205 73 K C 2.203 178.879 176.600 0.126 0.000 1.051 73 K CA 1.534 57.865 56.287 0.074 0.000 0.941 73 K CB -0.069 32.471 32.500 0.067 0.000 0.719 73 K HN 0.078 nan 8.250 nan 0.000 0.440 74 T N 0.756 115.394 114.554 0.139 0.000 2.746 74 T HA -0.167 4.228 4.350 0.076 0.000 0.267 74 T C 2.072 176.784 174.700 0.020 0.000 1.039 74 T CA 1.623 63.790 62.100 0.113 0.000 1.142 74 T CB -0.258 68.752 68.868 0.237 0.000 0.866 74 T HN 0.183 nan 8.240 nan 0.000 0.444 75 S N 0.453 116.228 115.700 0.125 0.000 2.356 75 S HA -0.106 4.409 4.470 0.076 0.000 0.223 75 S C 1.733 176.401 174.600 0.113 0.000 1.032 75 S CA 1.038 59.322 58.200 0.140 0.000 1.005 75 S CB -0.589 62.959 63.200 0.580 0.000 0.867 75 S HN 0.442 nan 8.310 nan 0.000 0.449 76 F N 2.408 122.280 119.950 -0.130 0.000 2.065 76 F HA -0.172 4.400 4.527 0.076 0.000 0.298 76 F C 2.148 177.666 175.800 -0.470 0.000 1.112 76 F CA 1.934 59.619 58.000 -0.525 0.000 1.212 76 F CB -0.564 38.175 39.000 -0.434 0.000 0.975 76 F HN 0.195 nan 8.300 nan 0.000 0.476 77 M N -0.673 118.694 119.600 -0.390 0.000 2.080 77 M HA -0.231 4.295 4.480 0.076 0.000 0.260 77 M C 2.336 178.442 176.300 -0.322 0.000 1.068 77 M CA 1.715 56.765 55.300 -0.418 0.000 1.109 77 M CB -1.790 30.715 32.600 -0.158 0.000 1.342 77 M HN 0.346 nan 8.290 nan 0.000 0.405 78 F N 1.140 120.901 119.950 -0.316 0.000 2.075 78 F HA -0.185 4.387 4.527 0.076 0.000 0.297 78 F C 2.128 177.777 175.800 -0.253 0.000 1.113 78 F CA 1.624 59.468 58.000 -0.261 0.000 1.218 78 F CB -0.418 38.431 39.000 -0.251 0.000 0.984 78 F HN 0.002 nan 8.300 nan 0.000 0.472 79 L N 0.334 121.383 121.223 -0.290 0.000 2.240 79 L HA -0.094 4.292 4.340 0.076 0.000 0.211 79 L C 2.530 179.234 176.870 -0.277 0.000 1.106 79 L CA 1.101 55.786 54.840 -0.258 0.000 0.793 79 L CB -0.598 41.515 42.059 0.089 0.000 0.927 79 L HN 0.175 nan 8.230 nan 0.000 0.446 80 R N -0.029 120.137 120.500 -0.556 0.000 2.237 80 R HA -0.205 4.181 4.340 0.076 0.000 0.219 80 R C 1.993 178.097 176.300 -0.326 0.000 1.080 80 R CA 1.280 57.112 56.100 -0.446 0.000 0.995 80 R CB -0.213 29.601 30.300 -0.809 0.000 0.875 80 R HN 0.262 nan 8.270 nan 0.000 0.462 81 Q N 0.899 120.470 119.800 -0.381 0.000 2.287 81 Q HA -0.036 4.349 4.340 0.076 0.000 0.201 81 Q C 1.798 177.586 176.000 -0.352 0.000 0.946 81 Q CA 1.224 56.836 55.803 -0.319 0.000 0.868 81 Q CB 0.168 28.718 28.738 -0.313 0.000 0.967 81 Q HN 0.331 nan 8.270 nan 0.000 0.516 82 E N 0.084 119.974 120.200 -0.517 0.000 2.072 82 E HA -0.097 4.299 4.350 0.076 0.000 0.191 82 E C 1.774 178.206 176.600 -0.280 0.000 0.985 82 E CA 1.284 57.378 56.400 -0.510 0.000 0.801 82 E CB -0.288 28.803 29.700 -1.015 0.000 0.750 82 E HN 0.463 nan 8.360 nan 0.000 0.452 83 L N 0.361 121.440 121.223 -0.240 0.000 2.017 83 L HA -0.092 4.293 4.340 0.076 0.000 0.208 83 L C -0.650 176.123 176.870 -0.161 0.000 1.073 83 L CA 1.333 56.077 54.840 -0.160 0.000 0.745 83 L CB -1.353 40.624 42.059 -0.137 0.000 0.894 83 L HN 0.201 nan 8.230 nan 0.000 0.432 84 P HA -0.151 nan 4.420 nan 0.000 0.216 84 P C 1.948 179.176 177.300 -0.120 0.000 1.153 84 P CA 1.218 64.138 63.100 -0.301 0.000 0.858 84 P CB 0.009 31.254 31.700 -0.758 0.000 0.789 85 V N 0.212 120.094 119.914 -0.054 0.000 2.255 85 V HA -0.279 3.887 4.120 0.076 0.000 0.247 85 V C 2.541 178.694 176.094 0.099 0.000 1.051 85 V CA 1.966 64.338 62.300 0.120 0.000 1.018 85 V CB -1.016 30.860 31.823 0.089 0.000 0.641 85 V HN 0.088 nan 8.190 nan 0.000 0.445 86 R N -0.512 120.005 120.500 0.029 0.000 2.081 86 R HA -0.096 4.290 4.340 0.076 0.000 0.235 86 R C 2.309 178.655 176.300 0.076 0.000 1.131 86 R CA 1.376 57.503 56.100 0.046 0.000 0.960 86 R CB -0.479 29.826 30.300 0.009 0.000 0.856 86 R HN 0.430 nan 8.270 nan 0.000 0.436 87 L N 0.163 121.417 121.223 0.051 0.000 1.994 87 L HA -0.163 4.223 4.340 0.076 0.000 0.208 87 L C 2.728 179.715 176.870 0.195 0.000 1.071 87 L CA 1.380 56.292 54.840 0.121 0.000 0.745 87 L CB -0.625 41.446 42.059 0.020 0.000 0.892 87 L HN 0.238 nan 8.230 nan 0.000 0.431 88 A N -0.229 122.687 122.820 0.159 0.000 1.933 88 A HA -0.205 4.161 4.320 0.076 0.000 0.218 88 A C 2.090 179.759 177.584 0.142 0.000 1.175 88 A CA 1.714 53.859 52.037 0.180 0.000 0.628 88 A CB -0.635 18.522 19.000 0.262 0.000 0.814 88 A HN 0.463 nan 8.150 nan 0.000 0.444 89 N N -0.533 118.263 118.700 0.161 0.000 2.084 89 N HA -0.144 4.642 4.740 0.076 0.000 0.190 89 N C 1.645 177.221 175.510 0.110 0.000 1.030 89 N CA 1.679 54.828 53.050 0.166 0.000 0.849 89 N CB -0.224 38.380 38.487 0.196 0.000 1.012 89 N HN 0.423 nan 8.380 nan 0.000 0.423 90 I N 1.656 122.306 120.570 0.133 0.000 2.439 90 I HA -0.094 4.121 4.170 0.076 0.000 0.251 90 I C 2.132 178.325 176.117 0.127 0.000 1.139 90 I CA 0.851 62.234 61.300 0.137 0.000 1.438 90 I CB -0.164 37.918 38.000 0.137 0.000 1.085 90 I HN 0.090 nan 8.210 nan 0.000 0.427 91 M N -0.324 119.350 119.600 0.123 0.000 2.202 91 M HA -0.204 4.321 4.480 0.076 0.000 0.262 91 M C 1.960 178.218 176.300 -0.070 0.000 1.063 91 M CA 1.359 56.696 55.300 0.061 0.000 1.097 91 M CB -0.414 32.258 32.600 0.120 0.000 1.382 91 M HN -0.021 nan 8.290 nan 0.000 0.413 92 K N 0.632 120.913 120.400 -0.198 0.000 2.097 92 K HA -0.130 4.235 4.320 0.076 0.000 0.206 92 K C 1.655 178.013 176.600 -0.403 0.000 1.049 92 K CA 1.402 57.409 56.287 -0.466 0.000 0.933 92 K CB -0.385 31.390 32.500 -1.207 0.000 0.717 92 K HN 0.559 nan 8.250 nan 0.000 0.442 93 E N 0.300 120.369 120.200 -0.219 0.000 2.170 93 E HA 0.023 4.418 4.350 0.076 0.000 0.191 93 E C 2.129 178.660 176.600 -0.115 0.000 0.981 93 E CA 0.176 56.515 56.400 -0.100 0.000 0.830 93 E CB -0.059 29.802 29.700 0.269 0.000 0.775 93 E HN 0.210 nan 8.360 nan 0.000 0.470 94 I N 1.304 121.876 120.570 0.004 0.000 2.194 94 I HA -0.289 3.926 4.170 0.076 0.000 0.246 94 I C 2.095 178.000 176.117 -0.352 0.000 1.093 94 I CA 1.045 62.206 61.300 -0.232 0.000 1.355 94 I CB -0.196 37.715 38.000 -0.148 0.000 1.046 94 I HN -0.017 nan 8.210 nan 0.000 0.413 95 S N 0.511 116.058 115.700 -0.255 0.000 2.507 95 S HA 0.027 4.542 4.470 0.076 0.000 0.235 95 S C 1.612 176.061 174.600 -0.252 0.000 0.988 95 S CA 0.778 58.844 58.200 -0.223 0.000 0.944 95 S CB -0.133 62.976 63.200 -0.153 0.000 0.762 95 S HN 0.393 nan 8.310 nan 0.000 0.526 96 L N 0.834 121.837 121.223 -0.367 0.000 2.640 96 L HA 0.306 4.692 4.340 0.076 0.000 0.230 96 L C 0.244 176.867 176.870 -0.412 0.000 1.123 96 L CA -0.107 54.487 54.840 -0.410 0.000 0.900 96 L CB -0.180 41.451 42.059 -0.713 0.000 1.146 96 L HN 0.189 nan 8.230 nan 0.000 0.484 97 L N 0.819 121.762 121.223 -0.466 0.000 2.473 97 L HA 0.126 4.511 4.340 0.076 0.000 0.268 97 L C -1.757 174.904 176.870 -0.349 0.000 1.215 97 L CA -1.701 52.851 54.840 -0.481 0.000 0.823 97 L CB -0.125 41.525 42.059 -0.681 0.000 1.099 97 L HN -0.154 nan 8.230 nan 0.000 0.483 98 P HA -0.059 nan 4.420 nan 0.000 0.264 98 P C -0.096 177.000 177.300 -0.339 0.000 1.183 98 P CA 0.130 63.057 63.100 -0.288 0.000 0.763 98 P CB 0.501 32.021 31.700 -0.299 0.000 0.807 99 D N 2.172 122.420 120.400 -0.255 0.000 2.149 99 D HA -0.193 4.493 4.640 0.076 0.000 0.198 99 D C 1.294 177.412 176.300 -0.303 0.000 0.990 99 D CA 1.523 55.377 54.000 -0.243 0.000 0.839 99 D CB -0.184 40.510 40.800 -0.176 0.000 0.948 99 D HN 0.242 nan 8.370 nan 0.000 0.460 100 N N -0.261 118.197 118.700 -0.404 0.000 2.381 100 N HA -0.092 4.693 4.740 0.076 0.000 0.182 100 N C 1.555 176.852 175.510 -0.354 0.000 1.025 100 N CA 0.260 52.949 53.050 -0.602 0.000 0.888 100 N CB -0.105 37.578 38.487 -1.341 0.000 0.965 100 N HN 0.271 nan 8.380 nan 0.000 0.438 101 L N 0.295 121.168 121.223 -0.584 0.000 2.102 101 L HA 0.119 4.505 4.340 0.076 0.000 0.202 101 L C 1.912 178.544 176.870 -0.396 0.000 1.076 101 L CA 0.966 55.416 54.840 -0.651 0.000 0.761 101 L CB -0.914 40.464 42.059 -1.136 0.000 0.921 101 L HN -0.000 nan 8.230 nan 0.000 0.444 102 L N 0.031 121.014 121.223 -0.401 0.000 2.042 102 L HA -0.193 4.193 4.340 0.076 0.000 0.210 102 L C 2.588 179.325 176.870 -0.223 0.000 1.076 102 L CA 1.779 56.424 54.840 -0.326 0.000 0.749 102 L CB -0.621 41.253 42.059 -0.307 0.000 0.893 102 L HN 0.246 nan 8.230 nan 0.000 0.432 103 R N -0.511 119.882 120.500 -0.178 0.000 2.280 103 R HA -0.018 4.368 4.340 0.076 0.000 0.207 103 R C 0.481 176.750 176.300 -0.053 0.000 1.043 103 R CA 0.716 56.756 56.100 -0.101 0.000 1.006 103 R CB -0.597 29.662 30.300 -0.069 0.000 0.885 103 R HN 0.625 nan 8.270 nan 0.000 0.467 104 T N -0.989 113.536 114.554 -0.048 0.000 2.937 104 T HA 0.039 4.435 4.350 0.076 0.000 0.316 104 T C -1.581 173.090 174.700 -0.048 0.000 1.079 104 T CA -1.418 60.683 62.100 0.002 0.000 1.131 104 T CB 0.984 69.870 68.868 0.029 0.000 1.000 104 T HN -0.062 nan 8.240 nan 0.000 0.549 105 P HA -0.068 nan 4.420 nan 0.000 0.217 105 P C 1.620 178.855 177.300 -0.108 0.000 1.150 105 P CA 0.886 63.948 63.100 -0.063 0.000 0.832 105 P CB -0.084 31.595 31.700 -0.035 0.000 0.787 106 S N -0.137 115.513 115.700 -0.084 0.000 2.368 106 S HA -0.075 4.440 4.470 0.076 0.000 0.224 106 S C 2.131 176.617 174.600 -0.190 0.000 1.029 106 S CA 1.221 59.354 58.200 -0.112 0.000 0.988 106 S CB -1.124 62.061 63.200 -0.024 0.000 0.838 106 S HN -0.011 nan 8.310 nan 0.000 0.462 107 V N 2.016 121.821 119.914 -0.181 0.000 2.379 107 V HA -0.126 4.040 4.120 0.076 0.000 0.245 107 V C 2.607 178.540 176.094 -0.268 0.000 1.044 107 V CA 1.307 63.455 62.300 -0.253 0.000 1.036 107 V CB -0.633 31.024 31.823 -0.277 0.000 0.664 107 V HN 0.388 nan 8.190 nan 0.000 0.453 108 Q N -0.551 119.117 119.800 -0.221 0.000 2.135 108 Q HA -0.217 4.169 4.340 0.076 0.000 0.204 108 Q C 2.246 178.080 176.000 -0.277 0.000 0.981 108 Q CA 1.606 57.284 55.803 -0.208 0.000 0.856 108 Q CB -0.579 28.069 28.738 -0.150 0.000 0.902 108 Q HN 0.534 nan 8.270 nan 0.000 0.425 109 L N -0.029 120.974 121.223 -0.366 0.000 2.027 109 L HA -0.129 4.256 4.340 0.076 0.000 0.206 109 L C 2.293 178.589 176.870 -0.958 0.000 1.074 109 L CA 1.240 55.705 54.840 -0.626 0.000 0.745 109 L CB -0.638 41.030 42.059 -0.652 0.000 0.898 109 L HN -0.058 nan 8.230 nan 0.000 0.433 110 V N -0.290 119.182 119.914 -0.736 0.000 2.287 110 V HA -0.384 3.782 4.120 0.076 0.000 0.248 110 V C 2.581 178.561 176.094 -0.191 0.000 1.053 110 V CA 2.200 64.238 62.300 -0.438 0.000 1.027 110 V CB -0.721 30.962 31.823 -0.233 0.000 0.646 110 V HN 0.673 nan 8.190 nan 0.000 0.447 111 Q N 0.348 120.005 119.800 -0.238 0.000 2.135 111 Q HA -0.236 4.149 4.340 0.076 0.000 0.204 111 Q C 2.378 178.377 176.000 -0.002 0.000 0.981 111 Q CA 2.325 58.054 55.803 -0.124 0.000 0.856 111 Q CB -0.180 28.464 28.738 -0.158 0.000 0.902 111 Q HN 0.804 nan 8.270 nan 0.000 0.425 112 S N -0.920 114.725 115.700 -0.092 0.000 2.383 112 S HA -0.132 4.383 4.470 0.076 0.000 0.227 112 S C 1.509 176.218 174.600 0.180 0.000 1.026 112 S CA 0.710 58.909 58.200 -0.002 0.000 0.981 112 S CB -0.688 62.468 63.200 -0.072 0.000 0.818 112 S HN 0.516 nan 8.310 nan 0.000 0.472 113 W N 1.197 122.554 121.300 0.095 0.000 2.335 113 W HA 0.025 4.730 4.660 0.075 0.000 0.311 113 W C 2.251 178.901 176.519 0.219 0.000 1.213 113 W CA 0.274 57.675 57.345 0.094 0.000 1.274 113 W CB -1.640 27.767 29.460 -0.088 0.000 1.148 113 W HN 0.332 nan 8.180 nan 0.000 0.498 114 Y N 0.007 120.463 120.300 0.261 0.000 2.128 114 Y HA -0.207 4.388 4.550 0.076 0.000 0.284 114 Y C 2.537 178.555 175.900 0.198 0.000 1.154 114 Y CA 1.344 59.606 58.100 0.270 0.000 1.149 114 Y CB -1.335 37.254 38.460 0.214 0.000 0.976 114 Y HN -0.139 nan 8.280 nan 0.000 0.505 115 I N -0.381 120.369 120.570 0.300 0.000 2.208 115 I HA -0.380 3.835 4.170 0.076 0.000 0.245 115 I C 2.560 178.773 176.117 0.160 0.000 1.097 115 I CA 1.794 63.206 61.300 0.187 0.000 1.363 115 I CB -0.424 37.654 38.000 0.129 0.000 1.051 115 I HN 0.280 nan 8.210 nan 0.000 0.413 116 Q N 0.586 120.498 119.800 0.187 0.000 2.046 116 Q HA -0.176 4.210 4.340 0.076 0.000 0.200 116 Q C 2.334 178.408 176.000 0.122 0.000 0.975 116 Q CA 2.135 58.030 55.803 0.153 0.000 0.836 116 Q CB 0.100 28.948 28.738 0.183 0.000 0.896 116 Q HN 0.408 nan 8.270 nan 0.000 0.428 117 S N 0.961 116.749 115.700 0.147 0.000 2.356 117 S HA -0.175 4.340 4.470 0.076 0.000 0.223 117 S C 1.798 176.400 174.600 0.003 0.000 1.032 117 S CA 1.186 59.410 58.200 0.041 0.000 1.005 117 S CB -0.477 62.720 63.200 -0.004 0.000 0.867 117 S HN 0.390 nan 8.310 nan 0.000 0.449 118 L N 2.034 123.279 121.223 0.037 0.000 1.990 118 L HA -0.214 4.171 4.340 0.076 0.000 0.213 118 L C 2.318 179.202 176.870 0.024 0.000 1.072 118 L CA 1.867 56.716 54.840 0.016 0.000 0.755 118 L CB -0.865 41.233 42.059 0.066 0.000 0.889 118 L HN 0.309 nan 8.230 nan 0.000 0.432 119 Q N -0.750 119.084 119.800 0.057 0.000 2.084 119 Q HA -0.246 4.140 4.340 0.076 0.000 0.202 119 Q C 2.131 178.169 176.000 0.063 0.000 0.978 119 Q CA 2.005 57.843 55.803 0.058 0.000 0.844 119 Q CB -0.258 28.517 28.738 0.062 0.000 0.898 119 Q HN 0.664 nan 8.270 nan 0.000 0.426 120 E N 0.614 120.855 120.200 0.068 0.000 2.077 120 E HA -0.153 4.243 4.350 0.076 0.000 0.193 120 E C 2.042 178.772 176.600 0.217 0.000 0.989 120 E CA 0.769 57.232 56.400 0.105 0.000 0.800 120 E CB -0.039 29.703 29.700 0.070 0.000 0.746 120 E HN 0.293 nan 8.360 nan 0.000 0.452 121 L N 0.575 121.875 121.223 0.129 0.000 2.093 121 L HA -0.159 4.226 4.340 0.076 0.000 0.208 121 L C 2.239 179.268 176.870 0.264 0.000 1.085 121 L CA 0.768 55.715 54.840 0.179 0.000 0.755 121 L CB -0.217 41.835 42.059 -0.013 0.000 0.904 121 L HN 0.168 nan 8.230 nan 0.000 0.435 122 L N -0.467 120.823 121.223 0.111 0.000 2.551 122 L HA -0.131 4.255 4.340 0.076 0.000 0.228 122 L C 1.431 178.360 176.870 0.099 0.000 1.153 122 L CA 0.314 55.196 54.840 0.070 0.000 0.851 122 L CB -0.488 41.589 42.059 0.031 0.000 0.959 122 L HN 0.265 nan 8.230 nan 0.000 0.451 123 D N -0.243 120.222 120.400 0.108 0.000 2.348 123 D HA -0.084 4.601 4.640 0.076 0.000 0.216 123 D C 1.530 177.731 176.300 -0.165 0.000 0.970 123 D CA 1.119 55.075 54.000 -0.073 0.000 0.889 123 D CB 0.167 40.845 40.800 -0.203 0.000 0.912 123 D HN 0.301 nan 8.370 nan 0.000 0.524 124 F N 0.455 120.474 119.950 0.115 0.000 2.721 124 F HA 0.113 4.686 4.527 0.076 0.000 0.301 124 F C 2.001 177.857 175.800 0.094 0.000 1.096 124 F CA -0.184 57.926 58.000 0.184 0.000 1.308 124 F CB 0.249 39.474 39.000 0.376 0.000 1.086 124 F HN -0.112 nan 8.300 nan 0.000 0.587 125 K N -0.285 120.219 120.400 0.174 0.000 2.152 125 K HA -0.161 4.205 4.320 0.076 0.000 0.206 125 K C 0.686 177.319 176.600 0.055 0.000 1.048 125 K CA 2.153 58.486 56.287 0.075 0.000 0.933 125 K CB -0.281 32.267 32.500 0.080 0.000 0.721 125 K HN 0.020 nan 8.250 nan 0.000 0.447 126 D N 0.242 120.679 120.400 0.062 0.000 2.360 126 D HA 0.110 4.795 4.640 0.076 0.000 0.210 126 D C -0.283 176.059 176.300 0.071 0.000 1.047 126 D CA 0.185 54.212 54.000 0.045 0.000 0.854 126 D CB 0.304 41.116 40.800 0.019 0.000 0.936 126 D HN 0.159 nan 8.370 nan 0.000 0.514 127 K N 0.007 120.485 120.400 0.130 0.000 2.219 127 K HA 0.224 4.589 4.320 0.076 0.000 0.258 127 K C 0.202 176.921 176.600 0.198 0.000 1.008 127 K CA -0.101 56.288 56.287 0.169 0.000 0.928 127 K CB 0.844 33.491 32.500 0.245 0.000 0.983 127 K HN -0.168 nan 8.250 nan 0.000 0.484 128 S N 1.295 117.089 115.700 0.157 0.000 2.438 128 S HA 0.290 4.805 4.470 0.076 0.000 0.293 128 S C 1.051 175.760 174.600 0.182 0.000 1.141 128 S CA -0.356 57.929 58.200 0.142 0.000 1.080 128 S CB 1.029 64.275 63.200 0.078 0.000 0.978 128 S HN 0.642 nan 8.310 nan 0.000 0.479 129 A N 4.668 127.638 122.820 0.251 0.000 2.054 129 A HA -0.144 4.222 4.320 0.076 0.000 0.223 129 A C 1.959 179.610 177.584 0.113 0.000 1.169 129 A CA 1.747 53.946 52.037 0.270 0.000 0.655 129 A CB -0.423 18.692 19.000 0.192 0.000 0.812 129 A HN 0.867 nan 8.150 nan 0.000 0.462 130 E N -0.159 120.088 120.200 0.077 0.000 2.385 130 E HA -0.044 4.352 4.350 0.076 0.000 0.194 130 E C -0.079 176.533 176.600 0.020 0.000 1.013 130 E CA 0.163 56.588 56.400 0.040 0.000 0.866 130 E CB -0.134 29.588 29.700 0.036 0.000 0.832 130 E HN 0.646 nan 8.360 nan 0.000 0.500 131 D N 0.585 120.999 120.400 0.023 0.000 2.338 131 D HA 0.122 4.808 4.640 0.076 0.000 0.255 131 D C 0.861 177.152 176.300 -0.016 0.000 1.237 131 D CA 0.033 54.039 54.000 0.010 0.000 0.883 131 D CB 1.304 42.118 40.800 0.024 0.000 1.087 131 D HN -0.065 nan 8.370 nan 0.000 0.485 132 A N 5.590 128.401 122.820 -0.015 0.000 1.972 132 A HA -0.174 4.192 4.320 0.076 0.000 0.219 132 A C 2.041 179.631 177.584 0.010 0.000 1.169 132 A CA 1.094 53.117 52.037 -0.024 0.000 0.635 132 A CB -0.397 18.585 19.000 -0.031 0.000 0.810 132 A HN 0.645 nan 8.150 nan 0.000 0.446 133 K N 0.057 120.479 120.400 0.038 0.000 2.026 133 K HA -0.134 4.232 4.320 0.076 0.000 0.208 133 K C 2.191 178.870 176.600 0.131 0.000 1.048 133 K CA 1.348 57.706 56.287 0.118 0.000 0.929 133 K CB -0.426 32.128 32.500 0.091 0.000 0.713 133 K HN 0.347 nan 8.250 nan 0.000 0.439 134 A N 2.118 124.970 122.820 0.054 0.000 1.892 134 A HA -0.202 4.163 4.320 0.076 0.000 0.218 134 A C 2.109 179.624 177.584 -0.114 0.000 1.188 134 A CA 1.738 53.812 52.037 0.063 0.000 0.631 134 A CB -0.551 18.457 19.000 0.014 0.000 0.822 134 A HN 0.315 nan 8.150 nan 0.000 0.447 135 I N -1.735 118.660 120.570 -0.292 0.000 2.099 135 I HA -0.241 3.975 4.170 0.076 0.000 0.239 135 I C 2.417 178.520 176.117 -0.022 0.000 1.066 135 I CA 1.774 62.853 61.300 -0.369 0.000 1.324 135 I CB -1.778 36.085 38.000 -0.228 0.000 1.037 135 I HN 0.530 nan 8.210 nan 0.000 0.401 136 Y N 2.278 122.548 120.300 -0.050 0.000 2.151 136 Y HA -0.294 4.301 4.550 0.076 0.000 0.284 136 Y C 2.164 178.104 175.900 0.066 0.000 1.166 136 Y CA 1.980 60.092 58.100 0.021 0.000 1.163 136 Y CB -0.473 37.997 38.460 0.018 0.000 0.974 136 Y HN 0.273 nan 8.280 nan 0.000 0.511 137 D N -1.184 119.278 120.400 0.103 0.000 2.249 137 D HA -0.111 4.575 4.640 0.076 0.000 0.205 137 D C 1.865 178.226 176.300 0.101 0.000 0.962 137 D CA 0.736 54.808 54.000 0.119 0.000 0.860 137 D CB -0.597 40.408 40.800 0.341 0.000 0.955 137 D HN 0.367 nan 8.370 nan 0.000 0.505 138 F N 1.429 121.240 119.950 -0.232 0.000 2.075 138 F HA -0.203 4.369 4.527 0.076 0.000 0.297 138 F C 2.251 177.868 175.800 -0.304 0.000 1.113 138 F CA 1.354 58.953 58.000 -0.668 0.000 1.218 138 F CB -0.518 38.098 39.000 -0.640 0.000 0.984 138 F HN -0.133 nan 8.300 nan 0.000 0.472 139 T N -0.119 114.442 114.554 0.012 0.000 2.720 139 T HA -0.211 4.184 4.350 0.076 0.000 0.268 139 T C 1.524 176.175 174.700 -0.080 0.000 1.037 139 T CA 1.700 63.874 62.100 0.124 0.000 1.144 139 T CB -0.453 68.581 68.868 0.276 0.000 0.864 139 T HN 0.233 nan 8.240 nan 0.000 0.444 140 D N 0.693 120.980 120.400 -0.189 0.000 2.144 140 D HA -0.060 4.625 4.640 0.076 0.000 0.199 140 D C 2.290 178.478 176.300 -0.186 0.000 0.984 140 D CA 1.153 55.028 54.000 -0.209 0.000 0.834 140 D CB -0.378 40.249 40.800 -0.289 0.000 0.955 140 D HN 0.348 nan 8.370 nan 0.000 0.465 141 T N 0.051 114.458 114.554 -0.245 0.000 2.857 141 T HA -0.045 4.351 4.350 0.076 0.000 0.266 141 T C 2.227 176.703 174.700 -0.374 0.000 1.048 141 T CA 0.327 62.264 62.100 -0.271 0.000 1.139 141 T CB -0.080 68.628 68.868 -0.267 0.000 0.874 141 T HN -0.034 nan 8.240 nan 0.000 0.455 142 V N 1.458 121.076 119.914 -0.494 0.000 2.343 142 V HA -0.136 4.029 4.120 0.076 0.000 0.247 142 V C 2.336 178.311 176.094 -0.199 0.000 1.051 142 V CA 1.472 63.535 62.300 -0.394 0.000 1.036 142 V CB -0.545 31.064 31.823 -0.357 0.000 0.654 142 V HN 0.476 nan 8.190 nan 0.000 0.451 143 I N -0.351 120.141 120.570 -0.129 0.000 2.179 143 I HA -0.249 3.967 4.170 0.076 0.000 0.242 143 I C 2.717 178.770 176.117 -0.106 0.000 1.088 143 I CA 1.819 63.069 61.300 -0.083 0.000 1.357 143 I CB -0.459 37.510 38.000 -0.052 0.000 1.051 143 I HN 0.212 nan 8.210 nan 0.000 0.409 144 R N 1.440 121.866 120.500 -0.123 0.000 2.081 144 R HA -0.171 4.215 4.340 0.076 0.000 0.235 144 R C 2.329 178.550 176.300 -0.130 0.000 1.131 144 R CA 1.682 57.717 56.100 -0.109 0.000 0.960 144 R CB -0.278 29.967 30.300 -0.092 0.000 0.856 144 R HN 0.295 nan 8.270 nan 0.000 0.436 145 I N 0.376 120.835 120.570 -0.184 0.000 2.226 145 I HA -0.267 3.948 4.170 0.076 0.000 0.245 145 I C 2.830 178.784 176.117 -0.271 0.000 1.100 145 I CA 1.278 62.420 61.300 -0.264 0.000 1.374 145 I CB -0.322 37.448 38.000 -0.384 0.000 1.057 145 I HN 0.253 nan 8.210 nan 0.000 0.413 146 R N 1.141 121.517 120.500 -0.206 0.000 2.083 146 R HA -0.211 4.174 4.340 0.076 0.000 0.237 146 R C 2.153 178.398 176.300 -0.092 0.000 1.137 146 R CA 2.077 58.094 56.100 -0.138 0.000 0.951 146 R CB -0.166 30.082 30.300 -0.086 0.000 0.851 146 R HN 0.344 nan 8.270 nan 0.000 0.434 147 N N 0.580 119.224 118.700 -0.095 0.000 2.058 147 N HA -0.215 4.571 4.740 0.076 0.000 0.191 147 N C 1.732 177.152 175.510 -0.150 0.000 1.037 147 N CA 1.464 54.457 53.050 -0.094 0.000 0.848 147 N CB -0.513 37.926 38.487 -0.080 0.000 1.021 147 N HN 0.285 nan 8.380 nan 0.000 0.422 148 R N 0.496 120.892 120.500 -0.173 0.000 2.103 148 R HA -0.117 4.269 4.340 0.076 0.000 0.242 148 R C 1.173 177.153 176.300 -0.533 0.000 1.142 148 R CA 1.500 57.397 56.100 -0.337 0.000 0.960 148 R CB -0.242 29.949 30.300 -0.182 0.000 0.858 148 R HN 0.523 nan 8.270 nan 0.000 0.439 149 H N -0.594 118.240 119.070 -0.394 0.000 2.526 149 H HA 0.084 4.686 4.556 0.076 0.000 0.274 149 H C 1.023 176.276 175.328 -0.125 0.000 0.999 149 H CA -0.364 55.540 56.048 -0.241 0.000 1.157 149 H CB 0.302 30.006 29.762 -0.096 0.000 1.407 149 H HN 0.285 nan 8.280 nan 0.000 0.568 150 N N 0.929 119.591 118.700 -0.063 0.000 2.192 150 N HA -0.123 4.663 4.740 0.076 0.000 0.188 150 N C 0.556 176.105 175.510 0.065 0.000 1.013 150 N CA 1.268 54.318 53.050 0.001 0.000 0.863 150 N CB 0.044 38.515 38.487 -0.028 0.000 0.990 150 N HN 0.405 nan 8.380 nan 0.000 0.430 151 D N -0.702 119.737 120.400 0.064 0.000 2.538 151 D HA 0.134 4.819 4.640 0.076 0.000 0.231 151 D C 1.389 177.902 176.300 0.355 0.000 1.229 151 D CA -0.124 53.993 54.000 0.196 0.000 0.828 151 D CB 0.544 41.463 40.800 0.198 0.000 1.035 151 D HN -0.097 nan 8.370 nan 0.000 0.495 152 V N 0.548 120.687 119.914 0.376 0.000 2.343 152 V HA -0.222 3.944 4.120 0.076 0.000 0.247 152 V C 2.383 178.786 176.094 0.514 0.000 1.051 152 V CA 1.306 63.929 62.300 0.538 0.000 1.036 152 V CB -0.156 31.989 31.823 0.536 0.000 0.654 152 V HN 0.301 nan 8.190 nan 0.000 0.451 153 I N 0.510 121.332 120.570 0.421 0.000 2.163 153 I HA -0.126 4.090 4.170 0.076 0.000 0.240 153 I C 0.032 176.370 176.117 0.367 0.000 1.081 153 I CA 1.611 63.167 61.300 0.427 0.000 1.353 153 I CB -1.439 36.645 38.000 0.140 0.000 1.054 153 I HN 0.375 nan 8.210 nan 0.000 0.407 154 P HA -0.080 nan 4.420 nan 0.000 0.221 154 P C 1.493 179.029 177.300 0.393 0.000 1.150 154 P CA 1.427 64.740 63.100 0.355 0.000 0.800 154 P CB -0.194 31.752 31.700 0.410 0.000 0.787 155 T N -0.056 114.708 114.554 0.349 0.000 2.737 155 T HA -0.112 4.284 4.350 0.076 0.000 0.265 155 T C 1.834 176.650 174.700 0.194 0.000 1.038 155 T CA 1.506 63.765 62.100 0.265 0.000 1.144 155 T CB -0.649 68.386 68.868 0.278 0.000 0.866 155 T HN 0.021 nan 8.240 nan 0.000 0.434 156 M N 2.178 121.914 119.600 0.226 0.000 2.108 156 M HA 0.057 4.583 4.480 0.076 0.000 0.261 156 M C 2.321 178.755 176.300 0.223 0.000 1.066 156 M CA 1.582 56.953 55.300 0.120 0.000 1.107 156 M CB -0.863 31.769 32.600 0.054 0.000 1.356 156 M HN 0.199 nan 8.290 nan 0.000 0.406 157 A N -0.774 122.261 122.820 0.359 0.000 1.940 157 A HA -0.237 4.129 4.320 0.076 0.000 0.219 157 A C 2.104 179.876 177.584 0.313 0.000 1.176 157 A CA 2.036 54.258 52.037 0.309 0.000 0.631 157 A CB -0.938 17.963 19.000 -0.165 0.000 0.814 157 A HN 0.648 nan 8.150 nan 0.000 0.446 158 Q N -0.052 119.960 119.800 0.353 0.000 2.167 158 Q HA -0.010 4.376 4.340 0.076 0.000 0.202 158 Q C 1.911 178.021 176.000 0.184 0.000 0.970 158 Q CA 1.886 57.860 55.803 0.286 0.000 0.855 158 Q CB -0.991 27.868 28.738 0.202 0.000 0.911 158 Q HN 0.503 nan 8.270 nan 0.000 0.438 159 G N -0.436 108.446 108.800 0.137 0.000 2.440 159 G HA2 -0.232 3.773 3.960 0.076 0.000 0.218 159 G HA3 -0.232 3.773 3.960 0.076 0.000 0.218 159 G C 1.405 176.390 174.900 0.142 0.000 1.154 159 G CA 1.167 46.313 45.100 0.076 0.000 0.767 159 G HN 0.320 nan 8.290 nan 0.000 0.552 160 V N 1.055 121.087 119.914 0.196 0.000 2.427 160 V HA -0.115 4.050 4.120 0.076 0.000 0.248 160 V C 2.765 179.039 176.094 0.301 0.000 1.051 160 V CA 1.349 63.822 62.300 0.289 0.000 1.048 160 V CB -0.351 31.688 31.823 0.360 0.000 0.666 160 V HN 0.395 nan 8.190 nan 0.000 0.456 161 I N -0.015 120.707 120.570 0.252 0.000 2.226 161 I HA -0.259 3.957 4.170 0.076 0.000 0.245 161 I C 2.556 178.766 176.117 0.156 0.000 1.100 161 I CA 1.709 63.125 61.300 0.193 0.000 1.374 161 I CB -0.352 37.759 38.000 0.185 0.000 1.057 161 I HN 0.364 nan 8.210 nan 0.000 0.413 162 E N -0.061 120.237 120.200 0.164 0.000 2.077 162 E HA -0.276 4.119 4.350 0.076 0.000 0.193 162 E C 2.067 178.809 176.600 0.236 0.000 0.989 162 E CA 1.504 57.991 56.400 0.146 0.000 0.800 162 E CB -0.263 29.515 29.700 0.129 0.000 0.746 162 E HN 0.449 nan 8.360 nan 0.000 0.452 163 Y N 1.891 122.289 120.300 0.164 0.000 2.097 163 Y HA -0.258 4.337 4.550 0.075 0.000 0.282 163 Y C 2.194 178.257 175.900 0.272 0.000 1.152 163 Y CA 1.873 60.132 58.100 0.264 0.000 1.136 163 Y CB -0.201 38.334 38.460 0.125 0.000 0.975 163 Y HN -0.194 nan 8.280 nan 0.000 0.498 164 K N 0.144 120.570 120.400 0.044 0.000 2.057 164 K HA -0.248 4.118 4.320 0.076 0.000 0.207 164 K C 2.267 178.828 176.600 -0.065 0.000 1.049 164 K CA 1.816 58.045 56.287 -0.097 0.000 0.931 164 K CB -0.297 32.218 32.500 0.025 0.000 0.714 164 K HN 0.484 nan 8.250 nan 0.000 0.440 165 E N -0.427 119.763 120.200 -0.016 0.000 2.118 165 E HA -0.138 4.258 4.350 0.076 0.000 0.195 165 E C 1.194 177.707 176.600 -0.145 0.000 0.992 165 E CA 1.535 57.902 56.400 -0.055 0.000 0.804 165 E CB 0.158 29.844 29.700 -0.024 0.000 0.741 165 E HN 0.192 nan 8.360 nan 0.000 0.458 166 S N -1.072 114.489 115.700 -0.231 0.000 2.511 166 S HA 0.193 4.709 4.470 0.076 0.000 0.214 166 S C -0.386 173.647 174.600 -0.945 0.000 0.997 166 S CA -0.131 57.703 58.200 -0.609 0.000 0.908 166 S CB 0.354 63.067 63.200 -0.811 0.000 0.803 166 S HN 0.077 nan 8.310 nan 0.000 0.504 171 P HA 0.048 nan 4.420 nan 0.000 0.222 171 P C 1.552 178.881 177.300 0.048 0.000 1.157 171 P CA 0.206 63.337 63.100 0.052 0.000 0.816 171 P CB 0.838 32.562 31.700 0.040 0.000 0.813 172 V N 1.665 121.601 119.914 0.037 0.000 2.216 172 V HA -0.207 3.958 4.120 0.076 0.000 0.243 172 V C 2.758 178.869 176.094 0.028 0.000 1.044 172 V CA 3.096 65.410 62.300 0.022 0.000 0.995 172 V CB -1.990 29.839 31.823 0.010 0.000 0.633 172 V HN 0.283 nan 8.190 nan 0.000 0.446 173 T N -2.395 112.184 114.554 0.042 0.000 3.025 173 T HA -0.160 4.236 4.350 0.076 0.000 0.270 173 T C 1.870 176.623 174.700 0.089 0.000 1.126 173 T CA 1.434 63.565 62.100 0.052 0.000 1.105 173 T CB -0.363 68.536 68.868 0.052 0.000 0.884 173 T HN 0.395 nan 8.240 nan 0.000 0.522 174 S N 1.103 116.868 115.700 0.109 0.000 2.428 174 S HA -0.107 4.409 4.470 0.076 0.000 0.230 174 S C 2.136 176.809 174.600 0.122 0.000 1.014 174 S CA 0.768 59.053 58.200 0.141 0.000 0.957 174 S CB -0.370 62.910 63.200 0.133 0.000 0.784 174 S HN 0.715 nan 8.310 nan 0.000 0.499 175 Q N 0.746 120.595 119.800 0.082 0.000 2.119 175 Q HA -0.037 4.349 4.340 0.076 0.000 0.201 175 Q C 1.869 177.908 176.000 0.066 0.000 0.972 175 Q CA 1.481 57.325 55.803 0.067 0.000 0.847 175 Q CB -0.256 28.495 28.738 0.021 0.000 0.903 175 Q HN 0.468 nan 8.270 nan 0.000 0.433 176 N N 0.071 118.798 118.700 0.045 0.000 2.166 176 N HA -0.109 4.676 4.740 0.076 0.000 0.186 176 N C 1.756 177.360 175.510 0.157 0.000 1.019 176 N CA 0.906 53.989 53.050 0.055 0.000 0.856 176 N CB -0.208 38.335 38.487 0.092 0.000 0.993 176 N HN 0.045 nan 8.380 nan 0.000 0.426 177 V N 0.889 120.881 119.914 0.129 0.000 2.358 177 V HA -0.207 3.959 4.120 0.076 0.000 0.246 177 V C 2.449 178.637 176.094 0.156 0.000 1.047 177 V CA 1.496 63.873 62.300 0.128 0.000 1.035 177 V CB -0.530 31.368 31.823 0.125 0.000 0.658 177 V HN 0.268 nan 8.190 nan 0.000 0.452 178 Q N -0.393 119.520 119.800 0.187 0.000 2.079 178 Q HA -0.239 4.147 4.340 0.076 0.000 0.200 178 Q C 2.090 178.198 176.000 0.179 0.000 0.974 178 Q CA 2.132 58.079 55.803 0.241 0.000 0.840 178 Q CB -0.616 28.261 28.738 0.231 0.000 0.898 178 Q HN 0.699 nan 8.270 nan 0.000 0.430 179 Y N -0.084 120.225 120.300 0.014 0.000 2.097 179 Y HA -0.256 4.339 4.550 0.076 0.000 0.282 179 Y C 1.913 177.790 175.900 -0.038 0.000 1.152 179 Y CA 2.056 60.109 58.100 -0.079 0.000 1.136 179 Y CB -0.754 37.571 38.460 -0.226 0.000 0.975 179 Y HN 0.292 nan 8.280 nan 0.000 0.498 180 F N 0.251 120.182 119.950 -0.031 0.000 2.095 180 F HA -0.275 4.298 4.527 0.076 0.000 0.298 180 F C 1.940 177.610 175.800 -0.218 0.000 1.104 180 F CA 2.031 60.002 58.000 -0.048 0.000 1.232 180 F CB -0.644 38.402 39.000 0.077 0.000 0.987 180 F HN 0.077 nan 8.300 nan 0.000 0.475 181 L N -0.183 120.813 121.223 -0.379 0.000 2.093 181 L HA -0.184 4.202 4.340 0.076 0.000 0.208 181 L C 2.183 178.668 176.870 -0.641 0.000 1.085 181 L CA 1.180 55.518 54.840 -0.836 0.000 0.755 181 L CB -0.828 40.464 42.059 -1.278 0.000 0.904 181 L HN 0.092 nan 8.230 nan 0.000 0.435 182 D N 0.236 120.451 120.400 -0.308 0.000 2.123 182 D HA -0.179 4.507 4.640 0.076 0.000 0.196 182 D C 2.353 178.519 176.300 -0.223 0.000 0.992 182 D CA 1.314 55.271 54.000 -0.073 0.000 0.833 182 D CB -0.014 40.776 40.800 -0.017 0.000 0.954 182 D HN 0.265 nan 8.370 nan 0.000 0.455 183 R N -0.632 119.642 120.500 -0.376 0.000 2.062 183 R HA -0.035 4.350 4.340 0.076 0.000 0.229 183 R C 2.313 178.382 176.300 -0.385 0.000 1.128 183 R CA 0.571 56.450 56.100 -0.367 0.000 0.960 183 R CB -0.517 29.529 30.300 -0.425 0.000 0.855 183 R HN 0.148 nan 8.270 nan 0.000 0.432 184 F N 0.532 120.016 119.950 -0.775 0.000 2.095 184 F HA -0.277 4.295 4.527 0.075 0.000 0.298 184 F C 1.698 177.229 175.800 -0.448 0.000 1.104 184 F CA 1.539 59.060 58.000 -0.797 0.000 1.232 184 F CB -0.204 37.907 39.000 -1.482 0.000 0.987 184 F HN -0.044 nan 8.300 nan 0.000 0.475 185 Y N -0.670 119.417 120.300 -0.356 0.000 2.242 185 Y HA -0.187 4.409 4.550 0.076 0.000 0.291 185 Y C 2.405 178.062 175.900 -0.404 0.000 1.137 185 Y CA 1.462 59.358 58.100 -0.339 0.000 1.181 185 Y CB -1.065 37.292 38.460 -0.173 0.000 0.989 185 Y HN 0.206 nan 8.280 nan 0.000 0.527 186 M N -0.549 118.931 119.600 -0.200 0.000 2.099 186 M HA -0.166 4.360 4.480 0.076 0.000 0.262 186 M C 2.572 178.707 176.300 -0.275 0.000 1.067 186 M CA 1.837 56.989 55.300 -0.248 0.000 1.124 186 M CB -0.700 31.807 32.600 -0.154 0.000 1.353 186 M HN 0.113 nan 8.290 nan 0.000 0.410 187 S N 0.041 115.585 115.700 -0.259 0.000 2.368 187 S HA -0.250 4.265 4.470 0.076 0.000 0.226 187 S C 2.325 176.771 174.600 -0.256 0.000 1.044 187 S CA 1.769 59.834 58.200 -0.224 0.000 1.062 187 S CB -0.524 62.537 63.200 -0.232 0.000 0.931 187 S HN 0.589 nan 8.310 nan 0.000 0.440 188 R N 0.649 120.927 120.500 -0.370 0.000 2.081 188 R HA -0.004 4.381 4.340 0.076 0.000 0.235 188 R C 2.335 178.495 176.300 -0.234 0.000 1.131 188 R CA 1.718 57.654 56.100 -0.273 0.000 0.960 188 R CB -0.924 29.204 30.300 -0.288 0.000 0.856 188 R HN 0.613 nan 8.270 nan 0.000 0.436 189 I N 1.013 121.370 120.570 -0.356 0.000 2.208 189 I HA -0.328 3.888 4.170 0.076 0.000 0.245 189 I C 2.509 178.319 176.117 -0.511 0.000 1.097 189 I CA 1.861 62.862 61.300 -0.497 0.000 1.363 189 I CB -0.301 37.214 38.000 -0.809 0.000 1.051 189 I HN 0.283 nan 8.210 nan 0.000 0.413 190 S N 0.870 116.295 115.700 -0.459 0.000 2.387 190 S HA -0.097 4.419 4.470 0.076 0.000 0.226 190 S C 2.006 176.603 174.600 -0.005 0.000 1.026 190 S CA 0.802 58.902 58.200 -0.166 0.000 0.972 190 S CB -0.699 62.519 63.200 0.030 0.000 0.814 190 S HN 0.400 nan 8.310 nan 0.000 0.477 191 I N 1.436 121.969 120.570 -0.062 0.000 2.252 191 I HA -0.090 4.126 4.170 0.076 0.000 0.245 191 I C 2.996 179.094 176.117 -0.031 0.000 1.102 191 I CA 1.323 62.597 61.300 -0.043 0.000 1.385 191 I CB -0.281 37.662 38.000 -0.095 0.000 1.064 191 I HN 0.262 nan 8.210 nan 0.000 0.414 192 R N 1.080 121.554 120.500 -0.044 0.000 2.081 192 R HA -0.192 4.194 4.340 0.076 0.000 0.235 192 R C 2.158 178.480 176.300 0.036 0.000 1.131 192 R CA 1.791 57.885 56.100 -0.010 0.000 0.960 192 R CB -0.644 29.653 30.300 -0.005 0.000 0.856 192 R HN 0.180 nan 8.270 nan 0.000 0.436 193 M N -0.003 119.624 119.600 0.045 0.000 2.073 193 M HA -0.136 4.390 4.480 0.076 0.000 0.258 193 M C 1.791 178.176 176.300 0.140 0.000 1.070 193 M CA 1.797 57.142 55.300 0.075 0.000 1.103 193 M CB -0.386 32.282 32.600 0.113 0.000 1.321 193 M HN 0.263 nan 8.290 nan 0.000 0.405 194 L N -0.959 120.397 121.223 0.222 0.000 2.046 194 L HA -0.224 4.162 4.340 0.076 0.000 0.208 194 L C 2.378 179.385 176.870 0.229 0.000 1.077 194 L CA 1.228 56.254 54.840 0.310 0.000 0.747 194 L CB -0.869 41.357 42.059 0.278 0.000 0.896 194 L HN 0.382 nan 8.230 nan 0.000 0.432 195 L N -0.448 120.843 121.223 0.112 0.000 2.046 195 L HA -0.198 4.187 4.340 0.076 0.000 0.208 195 L C 2.427 179.363 176.870 0.110 0.000 1.077 195 L CA 1.005 55.886 54.840 0.068 0.000 0.747 195 L CB -0.698 41.338 42.059 -0.039 0.000 0.896 195 L HN 0.328 nan 8.230 nan 0.000 0.432 196 N N -0.361 118.392 118.700 0.088 0.000 2.058 196 N HA -0.182 4.603 4.740 0.076 0.000 0.191 196 N C 1.920 177.489 175.510 0.099 0.000 1.037 196 N CA 1.096 54.190 53.050 0.072 0.000 0.848 196 N CB -0.328 38.187 38.487 0.046 0.000 1.021 196 N HN 0.287 nan 8.380 nan 0.000 0.422 197 Q N 0.280 120.166 119.800 0.143 0.000 2.045 197 Q HA -0.195 4.191 4.340 0.076 0.000 0.206 197 Q C 2.053 178.190 176.000 0.228 0.000 0.991 197 Q CA 1.552 57.467 55.803 0.186 0.000 0.851 197 Q CB -0.946 27.984 28.738 0.321 0.000 0.911 197 Q HN 0.632 nan 8.270 nan 0.000 0.418 198 H N 0.261 119.497 119.070 0.276 0.000 2.353 198 H HA -0.025 4.576 4.556 0.076 0.000 0.300 198 H C 2.136 177.629 175.328 0.275 0.000 1.090 198 H CA 1.922 58.217 56.048 0.411 0.000 1.327 198 H CB 0.203 30.218 29.762 0.422 0.000 1.383 198 H HN 0.105 nan 8.280 nan 0.000 0.508 199 S N -0.203 115.643 115.700 0.244 0.000 2.368 199 S HA -0.082 4.433 4.470 0.076 0.000 0.224 199 S C 2.195 176.808 174.600 0.022 0.000 1.029 199 S CA 1.163 59.440 58.200 0.128 0.000 0.988 199 S CB -0.137 63.114 63.200 0.086 0.000 0.838 199 S HN 0.340 nan 8.310 nan 0.000 0.462 200 L N 0.874 122.089 121.223 -0.013 0.000 2.072 200 L HA -0.004 4.382 4.340 0.076 0.000 0.205 200 L C 2.137 178.904 176.870 -0.171 0.000 1.079 200 L CA 0.931 55.730 54.840 -0.068 0.000 0.752 200 L CB -0.511 41.519 42.059 -0.049 0.000 0.906 200 L HN 0.271 nan 8.230 nan 0.000 0.436 201 L N -1.578 119.452 121.223 -0.322 0.000 2.156 201 L HA -0.108 4.277 4.340 0.076 0.000 0.208 201 L C 1.554 177.916 176.870 -0.847 0.000 1.095 201 L CA 1.178 55.590 54.840 -0.714 0.000 0.770 201 L CB -0.110 41.252 42.059 -1.162 0.000 0.914 201 L HN 0.208 nan 8.230 nan 0.000 0.439 202 F N -1.274 118.595 119.950 -0.134 0.000 2.798 202 F HA 0.347 4.920 4.527 0.076 0.000 0.328 202 F C 1.297 177.062 175.800 -0.058 0.000 1.098 202 F CA -0.584 57.332 58.000 -0.141 0.000 1.172 202 F CB -0.304 38.510 39.000 -0.311 0.000 1.072 202 F HN -0.159 nan 8.300 nan 0.000 0.555 216 I N 3.340 123.911 120.570 0.002 0.000 2.460 216 I HA 0.208 4.424 4.170 0.076 0.000 0.277 216 I C 1.373 177.477 176.117 -0.023 0.000 1.057 216 I CA 0.620 61.902 61.300 -0.030 0.000 1.179 216 I CB 0.075 38.050 38.000 -0.042 0.000 1.329 216 I HN 1.032 nan 8.210 nan 0.000 0.478 217 G N 5.652 114.432 108.800 -0.033 0.000 2.596 217 G HA2 -0.361 3.645 3.960 0.076 0.000 0.304 217 G HA3 -0.361 3.645 3.960 0.076 0.000 0.304 217 G C 0.813 175.726 174.900 0.021 0.000 1.189 217 G CA 0.765 45.850 45.100 -0.024 0.000 0.986 217 G HN 0.657 nan 8.290 nan 0.000 0.548 218 S N 0.001 115.700 115.700 -0.002 0.000 2.575 218 S HA 0.512 5.027 4.470 0.076 0.000 0.215 218 S C 0.961 175.537 174.600 -0.040 0.000 0.966 218 S CA 0.497 58.704 58.200 0.012 0.000 0.911 218 S CB 0.056 63.232 63.200 -0.039 0.000 0.780 218 S HN 0.655 nan 8.310 nan 0.000 0.514 219 I N 2.985 123.497 120.570 -0.098 0.000 2.365 219 I HA 0.300 4.516 4.170 0.076 0.000 0.291 219 I C -0.062 175.888 176.117 -0.278 0.000 1.004 219 I CA -0.576 60.611 61.300 -0.189 0.000 1.311 219 I CB 0.826 38.724 38.000 -0.171 0.000 1.401 219 I HN 0.096 nan 8.210 nan 0.000 0.491 220 N N 8.588 127.072 118.700 -0.360 0.000 2.469 220 N HA 0.318 5.103 4.740 0.076 0.000 0.253 220 N C -2.077 173.294 175.510 -0.232 0.000 0.970 220 N CA -2.406 50.344 53.050 -0.500 0.000 0.940 220 N CB 1.724 39.855 38.487 -0.594 0.000 1.128 220 N HN 0.177 nan 8.380 nan 0.000 0.503 221 P HA 0.022 nan 4.420 nan 0.000 0.226 221 P C -0.537 176.720 177.300 -0.072 0.000 1.153 221 P CA 1.000 64.041 63.100 -0.100 0.000 0.777 221 P CB 0.284 31.939 31.700 -0.077 0.000 0.794 222 N N -0.978 117.672 118.700 -0.083 0.000 2.679 222 N HA 0.072 4.858 4.740 0.076 0.000 0.302 222 N C -0.830 174.656 175.510 -0.040 0.000 1.941 222 N CA -0.318 52.704 53.050 -0.047 0.000 0.875 222 N CB 0.092 38.560 38.487 -0.033 0.000 1.278 222 N HN 0.024 nan 8.380 nan 0.000 0.490 223 C N 1.766 121.046 119.300 -0.034 0.000 2.651 223 C HA 0.151 4.657 4.460 0.076 0.000 0.410 223 C C 0.507 175.505 174.990 0.013 0.000 1.372 223 C CA -0.350 58.665 59.018 -0.004 0.000 1.707 223 C CB -1.213 26.549 27.740 0.036 0.000 2.501 223 C HN 0.369 nan 8.230 nan 0.000 0.598 224 N N 5.331 124.047 118.700 0.028 0.000 2.448 224 N HA 0.091 4.876 4.740 0.076 0.000 0.250 224 N C 1.126 176.663 175.510 0.046 0.000 1.136 224 N CA -0.049 53.021 53.050 0.033 0.000 0.953 224 N CB 1.543 40.052 38.487 0.038 0.000 1.251 224 N HN 0.658 nan 8.380 nan 0.000 0.502 225 V N 2.544 122.476 119.914 0.031 0.000 2.295 225 V HA -0.228 3.938 4.120 0.076 0.000 0.246 225 V C 2.182 178.310 176.094 0.057 0.000 1.049 225 V CA 1.330 63.648 62.300 0.031 0.000 1.024 225 V CB -0.212 31.609 31.823 -0.004 0.000 0.648 225 V HN 0.497 nan 8.190 nan 0.000 0.447 226 L N -0.293 120.961 121.223 0.052 0.000 2.093 226 L HA -0.122 4.264 4.340 0.076 0.000 0.208 226 L C 2.437 179.359 176.870 0.086 0.000 1.085 226 L CA 1.686 56.565 54.840 0.066 0.000 0.755 226 L CB -0.709 41.378 42.059 0.047 0.000 0.904 226 L HN 0.361 nan 8.230 nan 0.000 0.435 227 E N -0.967 119.280 120.200 0.079 0.000 2.058 227 E HA -0.214 4.181 4.350 0.076 0.000 0.194 227 E C 2.249 178.929 176.600 0.133 0.000 0.997 227 E CA 1.543 57.998 56.400 0.091 0.000 0.801 227 E CB -0.188 29.556 29.700 0.073 0.000 0.746 227 E HN 0.276 nan 8.360 nan 0.000 0.450 228 V N 1.426 121.428 119.914 0.146 0.000 2.343 228 V HA -0.254 3.911 4.120 0.076 0.000 0.247 228 V C 2.258 178.504 176.094 0.254 0.000 1.051 228 V CA 1.470 63.897 62.300 0.212 0.000 1.036 228 V CB -0.390 31.553 31.823 0.199 0.000 0.654 228 V HN 0.253 nan 8.190 nan 0.000 0.451 229 I N -0.232 120.465 120.570 0.211 0.000 2.151 229 I HA -0.320 3.895 4.170 0.076 0.000 0.243 229 I C 2.538 178.856 176.117 0.336 0.000 1.080 229 I CA 1.861 63.329 61.300 0.280 0.000 1.339 229 I CB -0.412 37.715 38.000 0.212 0.000 1.039 229 I HN 0.268 nan 8.210 nan 0.000 0.409 230 K N 0.009 120.545 120.400 0.225 0.000 2.148 230 K HA -0.215 4.151 4.320 0.076 0.000 0.204 230 K C 1.770 178.499 176.600 0.215 0.000 1.050 230 K CA 1.529 57.932 56.287 0.193 0.000 0.942 230 K CB -0.208 32.365 32.500 0.121 0.000 0.724 230 K HN 0.241 nan 8.250 nan 0.000 0.446 231 D N 0.306 120.845 120.400 0.232 0.000 2.097 231 D HA -0.104 4.582 4.640 0.076 0.000 0.197 231 D C 1.969 178.480 176.300 0.352 0.000 0.984 231 D CA 1.492 55.652 54.000 0.265 0.000 0.826 231 D CB -0.368 40.609 40.800 0.294 0.000 0.973 231 D HN 0.198 nan 8.370 nan 0.000 0.460 232 G N -0.744 108.263 108.800 0.345 0.000 2.476 232 G HA2 -0.349 3.656 3.960 0.076 0.000 0.218 232 G HA3 -0.349 3.656 3.960 0.076 0.000 0.218 232 G C 1.668 176.693 174.900 0.207 0.000 1.164 232 G CA 1.191 46.402 45.100 0.186 0.000 0.768 232 G HN 0.413 nan 8.290 nan 0.000 0.560 233 Y N 1.563 121.771 120.300 -0.153 0.000 2.145 233 Y HA -0.109 4.488 4.550 0.079 0.000 0.286 233 Y C 2.840 178.570 175.900 -0.284 0.000 1.145 233 Y CA 2.189 59.831 58.100 -0.763 0.000 1.148 233 Y CB -0.057 37.923 38.460 -0.801 0.000 0.981 233 Y HN 0.193 nan 8.280 nan 0.000 0.507 234 E N 0.324 120.418 120.200 -0.177 0.000 2.106 234 E HA -0.188 4.207 4.350 0.076 0.000 0.192 234 E C 1.817 178.334 176.600 -0.137 0.000 0.984 234 E CA 1.510 57.797 56.400 -0.188 0.000 0.806 234 E CB -0.530 29.178 29.700 0.013 0.000 0.750 234 E HN 0.709 nan 8.360 nan 0.000 0.458 235 N N 0.896 119.602 118.700 0.010 0.000 2.216 235 N HA -0.084 4.701 4.740 0.076 0.000 0.183 235 N C 1.902 177.548 175.510 0.228 0.000 1.017 235 N CA 0.954 54.062 53.050 0.098 0.000 0.861 235 N CB -0.064 38.468 38.487 0.076 0.000 0.986 235 N HN 0.085 nan 8.380 nan 0.000 0.428 236 A N 1.646 124.612 122.820 0.243 0.000 1.902 236 A HA -0.156 4.209 4.320 0.076 0.000 0.217 236 A C 2.115 179.624 177.584 -0.125 0.000 1.181 236 A CA 1.180 53.255 52.037 0.063 0.000 0.623 236 A CB -0.536 18.429 19.000 -0.058 0.000 0.818 236 A HN 0.192 nan 8.150 nan 0.000 0.443 237 R N -0.503 119.780 120.500 -0.362 0.000 2.096 237 R HA -0.124 4.261 4.340 0.076 0.000 0.235 237 R C 2.397 178.601 176.300 -0.161 0.000 1.127 237 R CA 1.501 57.366 56.100 -0.391 0.000 0.968 237 R CB -0.226 29.644 30.300 -0.716 0.000 0.861 237 R HN 0.539 nan 8.270 nan 0.000 0.440 238 R N 0.093 120.530 120.500 -0.104 0.000 2.081 238 R HA -0.107 4.278 4.340 0.076 0.000 0.235 238 R C 2.388 178.693 176.300 0.010 0.000 1.131 238 R CA 1.560 57.641 56.100 -0.031 0.000 0.960 238 R CB -0.328 29.968 30.300 -0.006 0.000 0.856 238 R HN 0.255 nan 8.270 nan 0.000 0.436 239 L N -0.363 120.882 121.223 0.036 0.000 2.056 239 L HA -0.218 4.167 4.340 0.076 0.000 0.207 239 L C 2.800 179.707 176.870 0.063 0.000 1.078 239 L CA 0.782 55.654 54.840 0.054 0.000 0.749 239 L CB -0.568 41.534 42.059 0.071 0.000 0.901 239 L HN 0.362 nan 8.230 nan 0.000 0.433 240 C N 0.462 119.798 119.300 0.060 0.000 2.413 240 C HA -0.215 4.290 4.460 0.076 0.000 0.276 240 C C 2.551 177.631 174.990 0.149 0.000 1.236 240 C CA 1.362 60.472 59.018 0.153 0.000 1.735 240 C CB -0.699 27.083 27.740 0.071 0.000 2.031 240 C HN 0.537 nan 8.230 nan 0.000 0.474 241 D N 0.202 120.633 120.400 0.053 0.000 2.144 241 D HA -0.093 4.593 4.640 0.076 0.000 0.199 241 D C 2.118 178.440 176.300 0.036 0.000 0.984 241 D CA 1.155 55.176 54.000 0.035 0.000 0.834 241 D CB -0.450 40.352 40.800 0.004 0.000 0.955 241 D HN 0.525 nan 8.370 nan 0.000 0.465 242 L N -0.688 120.559 121.223 0.040 0.000 2.083 242 L HA -0.200 4.186 4.340 0.076 0.000 0.209 242 L C 2.342 179.221 176.870 0.014 0.000 1.083 242 L CA 1.016 55.872 54.840 0.028 0.000 0.752 242 L CB -0.258 41.825 42.059 0.040 0.000 0.899 242 L HN 0.081 nan 8.230 nan 0.000 0.433 243 Y N -1.352 118.865 120.300 -0.138 0.000 2.262 243 Y HA -0.136 4.459 4.550 0.075 0.000 0.295 243 Y C 1.733 177.400 175.900 -0.388 0.000 1.121 243 Y CA 1.222 59.131 58.100 -0.318 0.000 1.144 243 Y CB 0.141 38.306 38.460 -0.493 0.000 1.043 243 Y HN 0.028 nan 8.280 nan 0.000 0.528 244 Y N -0.325 119.999 120.300 0.040 0.000 2.458 244 Y HA 0.219 4.817 4.550 0.080 0.000 0.256 244 Y C 0.589 176.439 175.900 -0.084 0.000 1.159 244 Y CA -0.324 57.747 58.100 -0.049 0.000 1.261 244 Y CB 0.307 38.743 38.460 -0.040 0.000 1.119 244 Y HN -0.042 nan 8.280 nan 0.000 0.524 245 I N -0.051 120.547 120.570 0.047 0.000 5.761 245 I HA -0.372 3.843 4.170 0.076 0.000 0.135 245 I C -0.126 176.003 176.117 0.019 0.000 1.816 245 I CA 0.625 61.936 61.300 0.017 0.000 2.044 245 I CB -2.292 35.709 38.000 0.001 0.000 3.387 245 I HN 0.492 nan 8.210 nan 0.000 0.171 246 N N 0.217 118.920 118.700 0.005 0.000 3.348 246 N HA 0.602 5.387 4.740 0.076 0.000 0.233 246 N C -1.208 174.240 175.510 -0.104 0.000 1.440 246 N CA 0.512 53.530 53.050 -0.053 0.000 0.887 246 N CB 1.839 40.266 38.487 -0.101 0.000 1.410 246 N HN 0.221 nan 8.380 nan 0.000 0.502 247 S N -0.228 115.405 115.700 -0.112 0.000 2.552 247 S HA 0.703 5.219 4.470 0.076 0.000 0.272 247 S C -3.185 171.401 174.600 -0.023 0.000 1.150 247 S CA -0.913 57.229 58.200 -0.096 0.000 0.849 247 S CB 1.987 65.156 63.200 -0.052 0.000 1.113 247 S HN 0.343 nan 8.310 nan 0.000 0.458 248 P HA 0.419 nan 4.420 nan 0.000 0.277 248 P C -0.451 176.946 177.300 0.162 0.000 1.240 248 P CA -0.322 62.837 63.100 0.098 0.000 0.798 248 P CB 0.402 32.162 31.700 0.100 0.000 0.979 249 E N 0.713 120.982 120.200 0.115 0.000 2.369 249 E HA 0.213 4.608 4.350 0.076 0.000 0.255 249 E C -0.297 176.274 176.600 -0.048 0.000 1.172 249 E CA -0.521 55.926 56.400 0.079 0.000 0.932 249 E CB 0.389 30.101 29.700 0.020 0.000 1.040 249 E HN 0.286 nan 8.360 nan 0.000 0.454 250 L N 0.832 121.838 121.223 -0.362 0.000 2.295 250 L HA 0.243 4.628 4.340 0.076 0.000 0.285 250 L C -0.535 176.185 176.870 -0.251 0.000 1.035 250 L CA -0.006 54.526 54.840 -0.513 0.000 0.806 250 L CB 1.014 42.345 42.059 -1.214 0.000 1.214 250 L HN 0.342 nan 8.230 nan 0.000 0.426 251 E N 6.171 126.292 120.200 -0.132 0.000 2.145 251 E HA 0.373 4.768 4.350 0.076 0.000 0.262 251 E C -1.216 175.345 176.600 -0.065 0.000 0.883 251 E CA -0.411 55.937 56.400 -0.087 0.000 0.748 251 E CB 1.976 31.644 29.700 -0.054 0.000 1.140 251 E HN 0.536 nan 8.360 nan 0.000 0.417 252 L N 2.992 124.174 121.223 -0.069 0.000 2.313 252 L HA 0.446 4.832 4.340 0.076 0.000 0.283 252 L C -0.648 176.188 176.870 -0.055 0.000 1.013 252 L CA -0.423 54.394 54.840 -0.039 0.000 0.816 252 L CB 1.532 43.574 42.059 -0.030 0.000 1.236 252 L HN 0.588 nan 8.230 nan 0.000 0.419 253 E N 3.703 123.860 120.200 -0.072 0.000 2.266 253 E HA 0.388 4.783 4.350 0.076 0.000 0.268 253 E C -1.490 175.083 176.600 -0.045 0.000 0.879 253 E CA -0.582 55.733 56.400 -0.143 0.000 0.762 253 E CB 2.115 31.599 29.700 -0.359 0.000 1.199 253 E HN 0.675 nan 8.360 nan 0.000 0.422 254 E N 3.433 123.627 120.200 -0.009 0.000 2.343 254 E HA 0.566 4.962 4.350 0.076 0.000 0.270 254 E C -1.520 175.146 176.600 0.110 0.000 0.895 254 E CA -1.056 55.400 56.400 0.093 0.000 0.767 254 E CB 2.035 31.767 29.700 0.054 0.000 1.248 254 E HN 0.248 nan 8.360 nan 0.000 0.440 255 L N 2.638 123.951 121.223 0.150 0.000 2.446 255 L HA 0.398 4.783 4.340 0.076 0.000 0.268 255 L C -1.580 175.320 176.870 0.050 0.000 0.975 255 L CA -0.532 54.371 54.840 0.104 0.000 0.848 255 L CB 1.684 43.838 42.059 0.158 0.000 1.225 255 L HN 0.678 nan 8.230 nan 0.000 0.410 256 N N 3.788 122.507 118.700 0.032 0.000 2.602 256 N HA 0.325 5.110 4.740 0.076 0.000 0.238 256 N C 0.731 176.249 175.510 0.013 0.000 1.084 256 N CA 0.618 53.677 53.050 0.016 0.000 0.952 256 N CB 1.512 40.007 38.487 0.012 0.000 1.244 256 N HN 0.816 nan 8.380 nan 0.000 0.512 257 A N 4.048 126.874 122.820 0.010 0.000 1.897 257 A HA -0.109 4.256 4.320 0.076 0.000 0.215 257 A C 2.099 179.686 177.584 0.005 0.000 1.181 257 A CA 1.055 53.097 52.037 0.008 0.000 0.620 257 A CB -0.351 18.650 19.000 0.003 0.000 0.821 257 A HN 0.677 nan 8.150 nan 0.000 0.443 258 K N 0.121 120.523 120.400 0.003 0.000 2.052 258 K HA -0.178 4.187 4.320 0.076 0.000 0.215 258 K C -0.297 176.305 176.600 0.003 0.000 1.053 258 K CA 1.746 58.035 56.287 0.002 0.000 0.934 258 K CB -0.164 32.336 32.500 0.001 0.000 0.717 258 K HN 0.578 nan 8.250 nan 0.000 0.450 259 S N 0.741 116.443 115.700 0.004 0.000 2.571 259 S HA 0.340 4.855 4.470 0.076 0.000 0.238 259 S C -2.815 171.788 174.600 0.006 0.000 1.153 259 S CA -1.595 56.608 58.200 0.004 0.000 1.141 259 S CB 1.881 65.083 63.200 0.003 0.000 1.133 259 S HN -0.034 nan 8.310 nan 0.000 0.464 260 P HA 0.285 nan 4.420 nan 0.000 0.265 260 P C 1.286 178.590 177.300 0.008 0.000 1.193 260 P CA 1.260 64.365 63.100 0.009 0.000 0.765 260 P CB 0.223 31.929 31.700 0.009 0.000 0.823 261 G N 0.842 109.647 108.800 0.009 0.000 2.212 261 G HA2 -0.232 3.773 3.960 0.076 0.000 0.266 261 G HA3 -0.232 3.773 3.960 0.076 0.000 0.266 261 G C 0.169 175.073 174.900 0.006 0.000 0.978 261 G CA -0.140 44.964 45.100 0.007 0.000 0.632 261 G HN 0.542 nan 8.290 nan 0.000 0.537 262 Q N 0.822 120.626 119.800 0.006 0.000 2.259 262 Q HA 0.435 4.821 4.340 0.076 0.000 0.246 262 Q C -2.186 173.818 176.000 0.007 0.000 0.920 262 Q CA -1.817 53.989 55.803 0.005 0.000 0.895 262 Q CB 0.686 29.427 28.738 0.004 0.000 1.220 262 Q HN 0.209 nan 8.270 nan 0.000 0.439 263 P HA 0.008 nan 4.420 nan 0.000 0.265 263 P C -0.377 176.926 177.300 0.006 0.000 1.187 263 P CA 0.456 63.561 63.100 0.008 0.000 0.766 263 P CB 0.362 32.066 31.700 0.008 0.000 0.820 264 I N 3.487 124.061 120.570 0.007 0.000 2.301 264 I HA 0.154 4.369 4.170 0.076 0.000 0.292 264 I C 0.674 176.791 176.117 -0.001 0.000 1.046 264 I CA 0.168 61.469 61.300 0.002 0.000 1.282 264 I CB 0.096 38.099 38.000 0.004 0.000 1.409 264 I HN 0.249 nan 8.210 nan 0.000 0.484 265 Q N 5.623 125.419 119.800 -0.006 0.000 2.423 265 Q HA 0.776 5.161 4.340 0.076 0.000 0.278 265 Q C -1.101 174.890 176.000 -0.015 0.000 1.097 265 Q CA -0.887 54.910 55.803 -0.009 0.000 0.809 265 Q CB 3.453 32.187 28.738 -0.007 0.000 1.391 265 Q HN 0.538 nan 8.270 nan 0.000 0.428 266 V N -2.378 117.527 119.914 -0.016 0.000 3.181 266 V HA 0.622 4.788 4.120 0.076 0.000 0.308 266 V C -0.549 175.548 176.094 0.006 0.000 1.214 266 V CA -1.081 61.212 62.300 -0.011 0.000 1.053 266 V CB 1.692 33.496 31.823 -0.031 0.000 1.069 266 V HN 0.514 nan 8.190 nan 0.000 0.441 267 V N 2.583 122.500 119.914 0.005 0.000 2.427 267 V HA 0.514 4.680 4.120 0.076 0.000 0.268 267 V C -0.444 175.685 176.094 0.058 0.000 1.046 267 V CA 0.468 62.759 62.300 -0.015 0.000 0.970 267 V CB -0.205 31.588 31.823 -0.051 0.000 1.001 267 V HN 0.880 nan 8.190 nan 0.000 0.476 268 Y N 2.741 122.942 120.300 -0.165 0.000 2.713 268 Y HA 0.484 5.082 4.550 0.080 0.000 0.335 268 Y C -0.564 175.228 175.900 -0.181 0.000 1.222 268 Y CA -0.948 57.050 58.100 -0.169 0.000 1.061 268 Y CB 1.901 40.313 38.460 -0.080 0.000 1.314 268 Y HN 0.218 nan 8.280 nan 0.000 0.453 269 V N 5.296 124.881 119.914 -0.548 0.000 2.353 269 V HA 0.195 4.361 4.120 0.076 0.000 0.264 269 V C -2.037 174.001 176.094 -0.093 0.000 1.049 269 V CA -1.218 60.818 62.300 -0.441 0.000 0.896 269 V CB 0.872 32.135 31.823 -0.933 0.000 1.025 269 V HN 0.654 nan 8.190 nan 0.000 0.475 270 P HA -0.157 nan 4.420 nan 0.000 0.216 270 P C 1.887 179.302 177.300 0.192 0.000 1.150 270 P CA 1.635 64.831 63.100 0.160 0.000 0.837 270 P CB 0.176 31.959 31.700 0.138 0.000 0.786 271 S N -1.841 113.931 115.700 0.120 0.000 2.423 271 S HA -0.215 4.301 4.470 0.076 0.000 0.231 271 S C 1.857 176.570 174.600 0.189 0.000 1.014 271 S CA 0.984 59.276 58.200 0.153 0.000 0.965 271 S CB -1.643 61.611 63.200 0.090 0.000 0.785 271 S HN 0.322 nan 8.310 nan 0.000 0.495 272 H N 0.303 119.323 119.070 -0.083 0.000 2.326 272 H HA 0.043 4.644 4.556 0.075 0.000 0.301 272 H C 2.243 177.609 175.328 0.063 0.000 1.081 272 H CA 1.242 57.114 56.048 -0.294 0.000 1.334 272 H CB -0.176 29.503 29.762 -0.139 0.000 1.385 272 H HN 0.328 nan 8.280 nan 0.000 0.504 273 L N 0.815 122.309 121.223 0.453 0.000 2.046 273 L HA -0.222 4.164 4.340 0.076 0.000 0.208 273 L C 2.311 179.334 176.870 0.255 0.000 1.077 273 L CA 1.488 56.523 54.840 0.326 0.000 0.747 273 L CB -0.882 41.328 42.059 0.251 0.000 0.896 273 L HN 0.214 nan 8.230 nan 0.000 0.432 274 Y N -0.686 119.720 120.300 0.177 0.000 2.128 274 Y HA -0.325 4.273 4.550 0.079 0.000 0.284 274 Y C 2.874 178.910 175.900 0.228 0.000 1.154 274 Y CA 2.285 60.487 58.100 0.170 0.000 1.149 274 Y CB -0.581 37.942 38.460 0.105 0.000 0.976 274 Y HN 0.445 nan 8.280 nan 0.000 0.505 275 H N 0.453 119.642 119.070 0.198 0.000 2.289 275 H HA -0.222 4.380 4.556 0.075 0.000 0.296 275 H C 2.076 177.485 175.328 0.135 0.000 1.091 275 H CA 2.514 58.668 56.048 0.177 0.000 1.274 275 H CB -0.325 29.494 29.762 0.094 0.000 1.364 275 H HN 0.446 nan 8.280 nan 0.000 0.490 276 M N 0.168 119.961 119.600 0.322 0.000 2.065 276 M HA -0.168 4.357 4.480 0.076 0.000 0.259 276 M C 2.703 179.033 176.300 0.051 0.000 1.069 276 M CA 2.203 57.641 55.300 0.229 0.000 1.110 276 M CB -0.365 32.362 32.600 0.211 0.000 1.328 276 M HN 0.256 nan 8.290 nan 0.000 0.405 277 V N -2.123 117.795 119.914 0.006 0.000 2.453 277 V HA -0.191 3.975 4.120 0.076 0.000 0.247 277 V C 2.186 178.260 176.094 -0.034 0.000 1.048 277 V CA 1.434 63.678 62.300 -0.094 0.000 1.049 277 V CB -1.351 30.448 31.823 -0.040 0.000 0.672 277 V HN 0.402 nan 8.190 nan 0.000 0.457 278 F N 2.271 122.078 119.950 -0.239 0.000 2.102 278 F HA -0.066 4.507 4.527 0.076 0.000 0.298 278 F C 2.429 178.161 175.800 -0.113 0.000 1.105 278 F CA 2.264 60.129 58.000 -0.225 0.000 1.239 278 F CB -0.349 38.263 39.000 -0.647 0.000 0.991 278 F HN 0.135 nan 8.300 nan 0.000 0.474 279 E N 0.748 120.778 120.200 -0.283 0.000 2.077 279 E HA -0.178 4.217 4.350 0.076 0.000 0.193 279 E C 2.479 178.946 176.600 -0.222 0.000 0.989 279 E CA 1.404 57.602 56.400 -0.337 0.000 0.800 279 E CB -0.688 28.891 29.700 -0.202 0.000 0.746 279 E HN 0.482 nan 8.360 nan 0.000 0.452 280 L N -0.150 120.976 121.223 -0.161 0.000 2.093 280 L HA -0.150 4.236 4.340 0.076 0.000 0.208 280 L C 2.465 179.243 176.870 -0.154 0.000 1.085 280 L CA 0.793 55.533 54.840 -0.167 0.000 0.755 280 L CB -0.420 41.516 42.059 -0.206 0.000 0.904 280 L HN 0.022 nan 8.230 nan 0.000 0.435 281 F N 0.838 120.724 119.950 -0.107 0.000 2.095 281 F HA -0.248 4.323 4.527 0.073 0.000 0.298 281 F C 2.523 178.238 175.800 -0.142 0.000 1.104 281 F CA 1.434 59.388 58.000 -0.077 0.000 1.232 281 F CB -0.562 38.417 39.000 -0.034 0.000 0.987 281 F HN -0.063 nan 8.300 nan 0.000 0.475 282 K N -0.272 120.078 120.400 -0.082 0.000 2.063 282 K HA -0.249 4.117 4.320 0.076 0.000 0.208 282 K C 1.883 178.428 176.600 -0.092 0.000 1.048 282 K CA 1.706 57.893 56.287 -0.166 0.000 0.928 282 K CB -0.411 31.866 32.500 -0.371 0.000 0.713 282 K HN 0.183 nan 8.250 nan 0.000 0.442 283 N N 0.531 119.171 118.700 -0.099 0.000 2.142 283 N HA -0.135 4.651 4.740 0.076 0.000 0.186 283 N C 1.566 177.048 175.510 -0.046 0.000 1.023 283 N CA 1.430 54.431 53.050 -0.082 0.000 0.852 283 N CB -0.072 38.352 38.487 -0.106 0.000 0.998 283 N HN 0.180 nan 8.380 nan 0.000 0.424 284 A N 0.368 123.178 122.820 -0.016 0.000 1.898 284 A HA -0.079 4.286 4.320 0.076 0.000 0.216 284 A C 2.284 179.884 177.584 0.026 0.000 1.181 284 A CA 1.347 53.394 52.037 0.017 0.000 0.620 284 A CB -0.558 18.482 19.000 0.067 0.000 0.819 284 A HN 0.406 nan 8.150 nan 0.000 0.442 285 M N -1.337 118.285 119.600 0.037 0.000 2.099 285 M HA -0.129 4.397 4.480 0.076 0.000 0.262 285 M C 2.417 178.656 176.300 -0.102 0.000 1.067 285 M CA 1.826 57.120 55.300 -0.010 0.000 1.124 285 M CB -0.345 32.259 32.600 0.007 0.000 1.353 285 M HN 0.505 nan 8.290 nan 0.000 0.410 286 R N 0.751 121.223 120.500 -0.048 0.000 2.097 286 R HA -0.207 4.178 4.340 0.076 0.000 0.236 286 R C 2.113 178.358 176.300 -0.091 0.000 1.135 286 R CA 2.147 58.223 56.100 -0.040 0.000 0.934 286 R CB -0.454 29.869 30.300 0.037 0.000 0.846 286 R HN 0.375 nan 8.270 nan 0.000 0.431 287 A N -0.071 122.724 122.820 -0.042 0.000 1.940 287 A HA -0.141 4.225 4.320 0.076 0.000 0.219 287 A C 2.226 179.822 177.584 0.019 0.000 1.176 287 A CA 2.102 54.127 52.037 -0.020 0.000 0.631 287 A CB -0.836 18.142 19.000 -0.038 0.000 0.814 287 A HN 0.535 nan 8.150 nan 0.000 0.446 288 T N -0.001 114.564 114.554 0.019 0.000 2.777 288 T HA -0.100 4.296 4.350 0.076 0.000 0.266 288 T C 1.943 176.738 174.700 0.158 0.000 1.040 288 T CA 1.605 63.793 62.100 0.147 0.000 1.141 288 T CB -0.229 68.697 68.868 0.097 0.000 0.868 288 T HN 0.304 nan 8.240 nan 0.000 0.444 289 M N 1.415 120.904 119.600 -0.185 0.000 2.175 289 M HA 0.042 4.567 4.480 0.076 0.000 0.264 289 M C 2.087 178.282 176.300 -0.176 0.000 1.063 289 M CA 1.223 56.264 55.300 -0.432 0.000 1.119 289 M CB -1.075 30.745 32.600 -1.300 0.000 1.377 289 M HN 0.376 nan 8.290 nan 0.000 0.415 290 E N -1.275 118.847 120.200 -0.129 0.000 2.158 290 E HA -0.189 4.207 4.350 0.076 0.000 0.191 290 E C 1.937 178.589 176.600 0.086 0.000 0.982 290 E CA 0.927 57.355 56.400 0.047 0.000 0.823 290 E CB -0.292 29.462 29.700 0.090 0.000 0.766 290 E HN 0.544 nan 8.360 nan 0.000 0.468 291 H N 0.426 119.482 119.070 -0.023 0.000 2.363 291 H HA -0.017 4.585 4.556 0.077 0.000 0.301 291 H C 1.398 176.590 175.328 -0.227 0.000 1.074 291 H CA 1.367 57.326 56.048 -0.147 0.000 1.354 291 H CB 0.197 29.812 29.762 -0.245 0.000 1.397 291 H HN 0.137 nan 8.280 nan 0.000 0.516 292 H N -0.658 118.436 119.070 0.040 0.000 2.520 292 H HA 0.332 4.932 4.556 0.073 0.000 0.284 292 H C 1.868 177.169 175.328 -0.044 0.000 1.037 292 H CA 0.512 56.509 56.048 -0.085 0.000 1.168 292 H CB 0.295 29.991 29.762 -0.110 0.000 1.497 292 H HN 0.461 nan 8.280 nan 0.000 0.547 293 A N 1.483 124.413 122.820 0.184 0.000 1.948 293 A HA -0.254 4.112 4.320 0.076 0.000 0.220 293 A C 2.132 179.770 177.584 0.090 0.000 1.177 293 A CA 1.728 53.896 52.037 0.219 0.000 0.636 293 A CB -0.170 18.927 19.000 0.161 0.000 0.815 293 A HN 0.311 nan 8.150 nan 0.000 0.449 294 N N -0.408 118.292 118.700 0.001 0.000 2.142 294 N HA -0.100 4.686 4.740 0.076 0.000 0.186 294 N C 1.775 177.258 175.510 -0.045 0.000 1.023 294 N CA 1.517 54.553 53.050 -0.023 0.000 0.852 294 N CB -0.350 38.107 38.487 -0.051 0.000 0.998 294 N HN 0.500 nan 8.380 nan 0.000 0.424 295 R N -0.441 120.007 120.500 -0.087 0.000 2.075 295 R HA 0.148 4.533 4.340 0.076 0.000 0.232 295 R C 1.464 177.660 176.300 -0.175 0.000 1.126 295 R CA 1.083 57.113 56.100 -0.117 0.000 0.963 295 R CB -0.558 29.677 30.300 -0.109 0.000 0.858 295 R HN 0.282 nan 8.270 nan 0.000 0.435 296 G N -0.593 108.025 108.800 -0.303 0.000 2.148 296 G HA2 -0.237 3.769 3.960 0.076 0.000 0.254 296 G HA3 -0.237 3.769 3.960 0.076 0.000 0.254 296 G C -0.282 174.341 174.900 -0.461 0.000 0.981 296 G CA 0.196 45.122 45.100 -0.291 0.000 0.670 296 G HN 0.189 nan 8.290 nan 0.000 0.528 297 V N 0.610 120.114 119.914 -0.682 0.000 2.444 297 V HA 0.607 4.772 4.120 0.076 0.000 0.294 297 V C -0.717 174.953 176.094 -0.707 0.000 1.022 297 V CA -1.004 61.012 62.300 -0.473 0.000 0.850 297 V CB 1.339 33.017 31.823 -0.242 0.000 0.992 297 V HN 0.248 nan 8.190 nan 0.000 0.426 298 Y N 5.494 125.737 120.300 -0.095 0.000 2.345 298 Y HA 0.530 5.124 4.550 0.072 0.000 0.331 298 Y C -2.111 173.690 175.900 -0.165 0.000 0.959 298 Y CA -2.938 55.074 58.100 -0.146 0.000 1.204 298 Y CB 1.271 39.694 38.460 -0.061 0.000 1.135 298 Y HN 0.491 nan 8.280 nan 0.000 0.477 299 P HA 0.077 nan 4.420 nan 0.000 0.269 299 P C -2.463 174.827 177.300 -0.017 0.000 1.209 299 P CA -1.034 61.994 63.100 -0.120 0.000 0.776 299 P CB 0.184 31.767 31.700 -0.195 0.000 0.876 300 P HA 0.156 nan 4.420 nan 0.000 0.272 300 P C -0.313 177.011 177.300 0.039 0.000 1.240 300 P CA 0.062 63.177 63.100 0.024 0.000 0.791 300 P CB 0.695 32.395 31.700 -0.000 0.000 0.978 301 I N 1.527 122.144 120.570 0.078 0.000 2.371 301 I HA 0.137 4.353 4.170 0.076 0.000 0.290 301 I C 0.858 177.026 176.117 0.085 0.000 1.028 301 I CA -0.132 61.239 61.300 0.118 0.000 1.345 301 I CB 0.366 38.520 38.000 0.257 0.000 1.407 301 I HN 0.173 nan 8.210 nan 0.000 0.501 302 Q N 5.689 125.527 119.800 0.062 0.000 2.290 302 Q HA 0.533 4.918 4.340 0.076 0.000 0.259 302 Q C -1.146 174.885 176.000 0.053 0.000 0.941 302 Q CA -0.646 55.181 55.803 0.039 0.000 0.912 302 Q CB 2.708 31.463 28.738 0.027 0.000 1.244 302 Q HN 0.407 nan 8.270 nan 0.000 0.441 303 V N 2.611 122.557 119.914 0.053 0.000 2.409 303 V HA 0.265 4.431 4.120 0.076 0.000 0.291 303 V C -0.886 175.259 176.094 0.085 0.000 1.020 303 V CA -0.660 61.676 62.300 0.060 0.000 0.848 303 V CB 1.446 33.321 31.823 0.087 0.000 0.990 303 V HN 0.757 nan 8.190 nan 0.000 0.430 304 H N 3.662 122.716 119.070 -0.026 0.000 2.539 304 H HA 0.713 5.296 4.556 0.044 0.000 0.332 304 H C -1.345 173.958 175.328 -0.042 0.000 1.031 304 H CA -0.720 55.312 56.048 -0.028 0.000 1.206 304 H CB 1.828 31.574 29.762 -0.027 0.000 1.446 304 H HN 0.473 nan 8.280 nan 0.000 0.496 305 V N 5.397 125.482 119.914 0.284 0.000 2.417 305 V HA 0.274 4.439 4.120 0.076 0.000 0.291 305 V C -0.140 175.978 176.094 0.039 0.000 1.024 305 V CA -0.460 61.885 62.300 0.075 0.000 0.861 305 V CB 1.595 33.451 31.823 0.056 0.000 0.985 305 V HN 0.849 nan 8.190 nan 0.000 0.436 306 T N 5.993 120.493 114.554 -0.090 0.000 2.848 306 T HA 0.548 4.944 4.350 0.076 0.000 0.285 306 T C -0.827 173.838 174.700 -0.058 0.000 0.995 306 T CA -0.372 61.672 62.100 -0.093 0.000 0.970 306 T CB 1.653 70.404 68.868 -0.195 0.000 0.976 306 T HN 0.373 nan 8.240 nan 0.000 0.441 307 L N 3.664 124.871 121.223 -0.028 0.000 2.262 307 L HA 0.747 5.133 4.340 0.076 0.000 0.288 307 L C 0.414 177.275 176.870 -0.014 0.000 1.035 307 L CA 0.169 54.996 54.840 -0.021 0.000 0.820 307 L CB 0.353 42.404 42.059 -0.013 0.000 1.204 307 L HN 0.801 nan 8.230 nan 0.000 0.424 308 G N 2.691 111.485 108.800 -0.011 0.000 2.705 308 G HA2 0.123 4.129 3.960 0.076 0.000 0.299 308 G HA3 0.123 4.129 3.960 0.076 0.000 0.299 308 G C 0.432 175.333 174.900 0.003 0.000 1.315 308 G CA -0.296 44.802 45.100 -0.003 0.000 1.045 308 G HN 0.646 nan 8.290 nan 0.000 0.517 309 N N -1.129 117.575 118.700 0.006 0.000 2.205 309 N HA -0.129 4.657 4.740 0.076 0.000 0.186 309 N C 1.669 177.185 175.510 0.011 0.000 1.015 309 N CA 2.281 55.335 53.050 0.007 0.000 0.862 309 N CB 0.198 38.689 38.487 0.007 0.000 0.986 309 N HN 0.656 nan 8.380 nan 0.000 0.429 310 E N -1.982 118.228 120.200 0.016 0.000 2.444 310 E HA 0.094 4.489 4.350 0.076 0.000 0.209 310 E C -0.870 175.750 176.600 0.034 0.000 0.806 310 E CA -0.165 56.249 56.400 0.023 0.000 1.240 310 E CB 0.503 30.218 29.700 0.025 0.000 1.238 310 E HN 0.170 nan 8.360 nan 0.000 0.591 311 D N 0.957 121.381 120.400 0.040 0.000 2.375 311 D HA 0.237 4.923 4.640 0.076 0.000 0.247 311 D C -1.099 175.215 176.300 0.023 0.000 1.061 311 D CA -0.526 53.512 54.000 0.063 0.000 0.834 311 D CB 2.073 42.943 40.800 0.116 0.000 1.247 311 D HN 0.056 nan 8.370 nan 0.000 0.489 312 L N 2.608 123.833 121.223 0.005 0.000 2.276 312 L HA 0.515 4.900 4.340 0.076 0.000 0.286 312 L C -0.184 176.650 176.870 -0.061 0.000 1.061 312 L CA 0.027 54.843 54.840 -0.040 0.000 0.807 312 L CB 0.884 42.899 42.059 -0.074 0.000 1.177 312 L HN 0.429 nan 8.230 nan 0.000 0.429 313 T N 2.168 116.659 114.554 -0.106 0.000 2.863 313 T HA 0.746 5.142 4.350 0.076 0.000 0.285 313 T C -0.736 173.851 174.700 -0.188 0.000 1.009 313 T CA -0.769 61.209 62.100 -0.203 0.000 0.989 313 T CB 1.620 70.325 68.868 -0.272 0.000 1.004 313 T HN 0.352 nan 8.240 nan 0.000 0.455 314 V N 2.912 122.701 119.914 -0.209 0.000 2.380 314 V HA 0.492 4.658 4.120 0.076 0.000 0.286 314 V C -0.028 175.968 176.094 -0.163 0.000 1.015 314 V CA -0.862 61.351 62.300 -0.144 0.000 0.834 314 V CB 1.362 33.119 31.823 -0.111 0.000 1.009 314 V HN 1.005 nan 8.190 nan 0.000 0.428 315 K N 5.401 125.729 120.400 -0.121 0.000 2.211 315 K HA 0.680 5.045 4.320 0.076 0.000 0.275 315 K C -0.685 175.886 176.600 -0.048 0.000 1.024 315 K CA -0.542 55.693 56.287 -0.088 0.000 0.887 315 K CB 1.258 33.720 32.500 -0.062 0.000 1.084 315 K HN 0.708 nan 8.250 nan 0.000 0.463 316 M N 3.448 123.010 119.600 -0.064 0.000 2.134 316 M HA 0.285 4.811 4.480 0.076 0.000 0.310 316 M C -1.535 174.751 176.300 -0.024 0.000 0.966 316 M CA -0.248 55.005 55.300 -0.078 0.000 0.922 316 M CB 1.668 34.143 32.600 -0.208 0.000 1.537 316 M HN 0.511 nan 8.290 nan 0.000 0.424 317 S N 3.656 119.363 115.700 0.012 0.000 2.473 317 S HA 0.606 5.122 4.470 0.076 0.000 0.307 317 S C -1.230 173.380 174.600 0.017 0.000 1.094 317 S CA -0.779 57.437 58.200 0.026 0.000 1.070 317 S CB 1.454 64.683 63.200 0.050 0.000 1.019 317 S HN 0.805 nan 8.310 nan 0.000 0.480 318 D N 0.285 120.679 120.400 -0.011 0.000 2.547 318 D HA 0.403 5.088 4.640 0.076 0.000 0.231 318 D C -0.498 175.729 176.300 -0.121 0.000 1.099 318 D CA -1.026 52.957 54.000 -0.029 0.000 0.901 318 D CB 0.927 41.723 40.800 -0.005 0.000 1.478 318 D HN 0.256 nan 8.370 nan 0.000 0.471 319 R N 0.719 121.150 120.500 -0.115 0.000 3.311 319 R HA 0.346 4.732 4.340 0.076 0.000 0.332 319 R C 0.727 177.031 176.300 0.006 0.000 1.317 319 R CA -0.344 55.636 56.100 -0.200 0.000 1.192 319 R CB 0.771 30.976 30.300 -0.159 0.000 1.454 319 R HN 0.649 nan 8.270 nan 0.000 0.605 320 G N -0.528 108.226 108.800 -0.077 0.000 3.262 320 G HA2 0.172 4.178 3.960 0.076 0.000 0.228 320 G HA3 0.172 4.178 3.960 0.076 0.000 0.228 320 G C 1.017 175.694 174.900 -0.373 0.000 1.197 320 G CA 0.443 45.501 45.100 -0.069 0.000 0.819 320 G HN 0.522 nan 8.290 nan 0.000 0.531 321 G N -1.266 107.152 108.800 -0.637 0.000 2.225 321 G HA2 0.182 4.188 3.960 0.076 0.000 0.254 321 G HA3 0.182 4.188 3.960 0.076 0.000 0.254 321 G C 1.162 175.838 174.900 -0.374 0.000 0.988 321 G CA 0.601 45.134 45.100 -0.944 0.000 0.625 321 G HN 2.114 nan 8.290 nan 0.000 0.527 322 G N -2.190 106.474 108.800 -0.228 0.000 2.750 322 G HA2 0.235 4.241 3.960 0.076 0.000 0.228 322 G HA3 0.235 4.241 3.960 0.076 0.000 0.228 322 G C -0.303 174.548 174.900 -0.081 0.000 1.367 322 G CA 0.164 45.201 45.100 -0.105 0.000 0.871 322 G HN 1.695 nan 8.290 nan 0.000 0.560 323 V N 1.778 121.664 119.914 -0.047 0.000 2.851 323 V HA 0.625 4.790 4.120 0.076 0.000 0.307 323 V C -1.991 174.086 176.094 -0.027 0.000 1.129 323 V CA -0.607 61.667 62.300 -0.043 0.000 0.932 323 V CB 2.505 34.292 31.823 -0.061 0.000 1.024 323 V HN 0.915 nan 8.190 nan 0.000 0.426 324 P HA 0.145 nan 4.420 nan 0.000 0.272 324 P C 0.712 177.999 177.300 -0.023 0.000 1.230 324 P CA -0.236 62.855 63.100 -0.015 0.000 0.788 324 P CB 1.161 32.853 31.700 -0.013 0.000 0.949 325 L N 2.517 123.734 121.223 -0.011 0.000 2.079 325 L HA -0.145 4.240 4.340 0.076 0.000 0.210 325 L C 2.710 179.562 176.870 -0.030 0.000 1.081 325 L CA 1.818 56.650 54.840 -0.013 0.000 0.752 325 L CB -1.154 40.904 42.059 -0.001 0.000 0.896 325 L HN 0.388 nan 8.230 nan 0.000 0.433 326 R N -0.570 119.911 120.500 -0.032 0.000 2.139 326 R HA -0.203 4.183 4.340 0.076 0.000 0.243 326 R C 1.834 178.093 176.300 -0.067 0.000 1.145 326 R CA 1.871 57.947 56.100 -0.041 0.000 0.976 326 R CB -0.018 30.262 30.300 -0.032 0.000 0.866 326 R HN 0.404 nan 8.270 nan 0.000 0.449 327 K N -0.580 119.772 120.400 -0.080 0.000 2.367 327 K HA 0.120 4.486 4.320 0.076 0.000 0.195 327 K C 1.755 178.265 176.600 -0.150 0.000 1.060 327 K CA -0.041 56.167 56.287 -0.133 0.000 1.022 327 K CB 0.275 32.702 32.500 -0.121 0.000 0.894 327 K HN 0.177 nan 8.250 nan 0.000 0.540 328 I N 1.682 122.191 120.570 -0.102 0.000 2.361 328 I HA -0.251 3.965 4.170 0.076 0.000 0.251 328 I C 1.009 177.058 176.117 -0.114 0.000 1.133 328 I CA 1.473 62.709 61.300 -0.107 0.000 1.413 328 I CB 0.167 38.127 38.000 -0.067 0.000 1.073 328 I HN 0.156 nan 8.210 nan 0.000 0.424 329 D N 0.838 121.199 120.400 -0.064 0.000 2.310 329 D HA -0.127 4.558 4.640 0.076 0.000 0.212 329 D C 2.124 178.385 176.300 -0.065 0.000 0.965 329 D CA 0.570 54.580 54.000 0.015 0.000 0.879 329 D CB -0.048 40.767 40.800 0.025 0.000 0.921 329 D HN 0.378 nan 8.370 nan 0.000 0.510 330 R N 0.013 120.397 120.500 -0.194 0.000 2.170 330 R HA -0.086 4.300 4.340 0.076 0.000 0.242 330 R C 2.227 178.396 176.300 -0.218 0.000 1.145 330 R CA 0.557 56.481 56.100 -0.293 0.000 0.984 330 R CB -0.239 29.669 30.300 -0.653 0.000 0.869 330 R HN 0.250 nan 8.270 nan 0.000 0.455 331 L N -0.565 120.473 121.223 -0.308 0.000 2.353 331 L HA -0.119 4.267 4.340 0.076 0.000 0.220 331 L C 1.032 177.553 176.870 -0.581 0.000 1.133 331 L CA 0.867 55.443 54.840 -0.440 0.000 0.798 331 L CB -0.067 41.630 42.059 -0.603 0.000 0.922 331 L HN 0.123 nan 8.230 nan 0.000 0.445 332 F N -1.806 118.061 119.950 -0.140 0.000 2.678 332 F HA 0.167 4.737 4.527 0.072 0.000 0.305 332 F C 1.119 176.715 175.800 -0.340 0.000 1.090 332 F CA -0.622 57.243 58.000 -0.224 0.000 1.272 332 F CB -0.109 38.789 39.000 -0.171 0.000 1.060 332 F HN -0.004 nan 8.300 nan 0.000 0.576 333 N N 0.363 119.008 118.700 -0.090 0.000 2.422 333 N HA -0.024 4.762 4.740 0.076 0.000 0.264 333 N C 0.636 176.106 175.510 -0.068 0.000 1.063 333 N CA 0.046 53.065 53.050 -0.051 0.000 0.959 333 N CB 0.666 39.187 38.487 0.057 0.000 1.087 333 N HN 0.105 nan 8.380 nan 0.000 0.483 334 Y N 2.533 122.844 120.300 0.018 0.000 2.145 334 Y HA -0.170 4.427 4.550 0.078 0.000 0.286 334 Y C 2.412 178.415 175.900 0.170 0.000 1.145 334 Y CA 1.383 59.420 58.100 -0.105 0.000 1.148 334 Y CB -0.010 38.254 38.460 -0.326 0.000 0.981 334 Y HN 0.538 nan 8.280 nan 0.000 0.507 335 M N -1.761 118.031 119.600 0.320 0.000 2.132 335 M HA -0.239 4.287 4.480 0.076 0.000 0.263 335 M C 2.034 178.478 176.300 0.240 0.000 1.065 335 M CA 1.553 57.023 55.300 0.283 0.000 1.122 335 M CB -1.299 31.442 32.600 0.236 0.000 1.365 335 M HN 0.373 nan 8.290 nan 0.000 0.411 336 Y N 1.357 121.732 120.300 0.124 0.000 2.224 336 Y HA -0.189 4.407 4.550 0.077 0.000 0.289 336 Y C 2.412 178.371 175.900 0.099 0.000 1.146 336 Y CA 1.880 60.031 58.100 0.086 0.000 1.182 336 Y CB 0.053 38.539 38.460 0.043 0.000 0.983 336 Y HN 0.351 nan 8.280 nan 0.000 0.524 337 S N -1.730 114.146 115.700 0.294 0.000 2.614 337 S HA 0.134 4.649 4.470 0.076 0.000 0.230 337 S C 0.345 175.094 174.600 0.249 0.000 0.952 337 S CA -0.277 58.066 58.200 0.239 0.000 0.949 337 S CB -0.431 62.898 63.200 0.214 0.000 0.786 337 S HN 0.118 nan 8.310 nan 0.000 0.478 338 T N 3.390 118.105 114.554 0.267 0.000 2.738 338 T HA 0.623 5.018 4.350 0.076 0.000 0.294 338 T C -0.031 174.738 174.700 0.114 0.000 0.914 338 T CA -0.018 62.220 62.100 0.231 0.000 1.052 338 T CB 0.514 69.570 68.868 0.312 0.000 0.897 338 T HN 0.552 nan 8.240 nan 0.000 0.522 339 A N 5.906 128.788 122.820 0.104 0.000 2.371 339 A HA 0.789 5.155 4.320 0.076 0.000 0.311 339 A C -2.732 174.953 177.584 0.168 0.000 1.068 339 A CA -2.179 49.917 52.037 0.100 0.000 0.744 339 A CB 0.898 19.936 19.000 0.063 0.000 1.239 339 A HN 0.436 nan 8.150 nan 0.000 0.435 340 P HA 0.074 nan 4.420 nan 0.000 0.264 340 P C -0.369 176.903 177.300 -0.047 0.000 1.179 340 P CA 0.348 63.461 63.100 0.023 0.000 0.763 340 P CB 0.323 32.016 31.700 -0.011 0.000 0.806 341 R N 3.987 124.313 120.500 -0.290 0.000 2.679 341 R HA 0.177 4.563 4.340 0.076 0.000 0.268 341 R C -1.566 174.627 176.300 -0.180 0.000 1.044 341 R CA -1.080 54.768 56.100 -0.421 0.000 1.105 341 R CB -0.947 28.920 30.300 -0.722 0.000 0.989 341 R HN 0.454 nan 8.270 nan 0.000 0.447 342 P HA -0.019 nan 4.420 nan 0.000 0.269 342 P C -0.815 176.440 177.300 -0.074 0.000 1.215 342 P CA -0.192 62.871 63.100 -0.061 0.000 0.780 342 P CB 0.500 32.182 31.700 -0.029 0.000 0.898 343 R N 0.870 121.340 120.500 -0.050 0.000 2.543 343 R HA 0.181 4.566 4.340 0.076 0.000 0.277 343 R C 0.650 176.930 176.300 -0.034 0.000 1.074 343 R CA -0.712 55.361 56.100 -0.046 0.000 1.076 343 R CB -0.110 30.170 30.300 -0.035 0.000 0.993 343 R HN 0.118 nan 8.270 nan 0.000 0.459 344 V N 1.514 121.408 119.914 -0.034 0.000 2.407 344 V HA -0.184 3.982 4.120 0.076 0.000 0.248 344 V C 0.581 176.667 176.094 -0.014 0.000 1.055 344 V CA 1.723 64.011 62.300 -0.021 0.000 1.049 344 V CB -0.648 31.163 31.823 -0.019 0.000 0.662 344 V HN 0.783 nan 8.190 nan 0.000 0.455 345 E N 0.624 120.815 120.200 -0.015 0.000 2.346 345 E HA 0.261 4.656 4.350 0.076 0.000 0.317 345 E C 0.085 176.679 176.600 -0.010 0.000 1.404 345 E CA 0.141 56.534 56.400 -0.011 0.000 1.534 345 E CB 0.079 29.772 29.700 -0.012 0.000 1.309 345 E HN 0.396 nan 8.360 nan 0.000 0.499 346 T N -1.241 113.308 114.554 -0.008 0.000 2.942 346 T HA 0.238 4.634 4.350 0.076 0.000 0.327 346 T C 0.422 175.119 174.700 -0.004 0.000 1.360 346 T CA -0.405 61.691 62.100 -0.006 0.000 1.055 346 T CB 0.996 69.861 68.868 -0.006 0.000 1.261 346 T HN 0.089 nan 8.240 nan 0.000 0.485 347 S N 2.481 118.177 115.700 -0.005 0.000 2.575 347 S HA 0.274 4.790 4.470 0.076 0.000 0.215 347 S C 0.672 175.270 174.600 -0.004 0.000 0.966 347 S CA -0.462 57.736 58.200 -0.004 0.000 0.911 347 S CB -0.202 62.994 63.200 -0.007 0.000 0.780 347 S HN 0.653 nan 8.310 nan 0.000 0.514 348 R N 1.879 122.376 120.500 -0.005 0.000 2.537 348 R HA 0.487 4.872 4.340 0.076 0.000 0.280 348 R C 0.469 176.783 176.300 0.024 0.000 1.058 348 R CA 0.209 56.306 56.100 -0.006 0.000 1.057 348 R CB 0.296 30.591 30.300 -0.008 0.000 0.973 348 R HN 0.408 nan 8.270 nan 0.000 0.438 349 A N 2.979 125.818 122.820 0.031 0.000 2.483 349 A HA 0.131 4.497 4.320 0.076 0.000 0.238 349 A C 0.200 177.898 177.584 0.190 0.000 1.070 349 A CA -0.403 51.694 52.037 0.101 0.000 0.770 349 A CB 0.460 19.524 19.000 0.108 0.000 1.008 349 A HN 0.485 nan 8.150 nan 0.000 0.497 350 V N 4.645 124.625 119.914 0.109 0.000 2.530 350 V HA 0.226 4.391 4.120 0.076 0.000 0.282 350 V C -1.835 174.171 176.094 -0.146 0.000 1.048 350 V CA -1.015 61.300 62.300 0.025 0.000 0.997 350 V CB 0.848 32.678 31.823 0.012 0.000 0.987 350 V HN 0.824 nan 8.190 nan 0.000 0.477 351 P HA 0.158 nan 4.420 nan 0.000 0.270 351 P C 0.773 177.780 177.300 -0.488 0.000 1.223 351 P CA -0.138 62.435 63.100 -0.877 0.000 0.785 351 P CB 0.596 31.991 31.700 -0.508 0.000 0.923 352 L N -0.244 120.695 121.223 -0.475 0.000 2.418 352 L HA 0.139 4.525 4.340 0.076 0.000 0.218 352 L C 1.079 177.852 176.870 -0.162 0.000 1.125 352 L CA 0.548 55.257 54.840 -0.218 0.000 0.835 352 L CB -0.355 41.650 42.059 -0.090 0.000 0.953 352 L HN 0.385 nan 8.230 nan 0.000 0.454 353 A N -0.792 121.936 122.820 -0.152 0.000 2.380 353 A HA 0.780 5.146 4.320 0.076 0.000 0.315 353 A C 0.130 177.672 177.584 -0.070 0.000 1.101 353 A CA 0.231 52.212 52.037 -0.093 0.000 0.771 353 A CB 1.646 20.611 19.000 -0.058 0.000 1.287 353 A HN 0.223 nan 8.150 nan 0.000 0.436 354 G N -0.321 108.461 108.800 -0.030 0.000 2.470 354 G HA2 0.361 4.367 3.960 0.076 0.000 0.145 354 G HA3 0.361 4.367 3.960 0.076 0.000 0.145 354 G C -0.633 174.286 174.900 0.031 0.000 1.223 354 G CA -0.205 44.904 45.100 0.014 0.000 1.058 354 G HN 1.499 nan 8.290 nan 0.000 0.469 355 F N 2.384 122.285 119.950 -0.082 0.000 2.572 355 F HA 0.424 4.997 4.527 0.076 0.000 0.370 355 F C 1.401 177.121 175.800 -0.133 0.000 1.103 355 F CA 2.188 60.112 58.000 -0.126 0.000 1.286 355 F CB 1.084 40.031 39.000 -0.088 0.000 1.105 355 F HN 1.850 nan 8.300 nan 0.000 0.583 356 G N 3.672 111.780 108.800 -1.152 0.000 2.205 356 G HA2 -0.244 3.762 3.960 0.076 0.000 0.180 356 G HA3 -0.244 3.762 3.960 0.076 0.000 0.180 356 G C -0.132 174.513 174.900 -0.425 0.000 1.004 356 G CA -0.226 44.288 45.100 -0.977 0.000 0.670 356 G HN 1.021 nan 8.290 nan 0.000 0.496 357 Y N -1.476 118.723 120.300 -0.169 0.000 3.689 357 Y HA -0.239 4.356 4.550 0.075 0.000 0.221 357 Y C 2.068 177.962 175.900 -0.011 0.000 1.247 357 Y CA 0.910 58.978 58.100 -0.054 0.000 1.671 357 Y CB -1.989 36.499 38.460 0.046 0.000 1.521 357 Y HN 0.897 nan 8.280 nan 0.000 0.632 358 G N 0.079 108.949 108.800 0.116 0.000 2.476 358 G HA2 -0.259 3.747 3.960 0.076 0.000 0.218 358 G HA3 -0.259 3.747 3.960 0.076 0.000 0.218 358 G C 1.602 176.608 174.900 0.177 0.000 1.164 358 G CA 1.457 46.638 45.100 0.134 0.000 0.768 358 G HN 0.505 nan 8.290 nan 0.000 0.560 359 L N 0.849 122.122 121.223 0.084 0.000 2.023 359 L HA 0.000 4.386 4.340 0.076 0.000 0.205 359 L C 0.117 177.132 176.870 0.242 0.000 1.073 359 L CA 0.893 55.786 54.840 0.089 0.000 0.745 359 L CB -1.183 40.800 42.059 -0.126 0.000 0.900 359 L HN 0.168 nan 8.230 nan 0.000 0.435 360 P HA -0.159 nan 4.420 nan 0.000 0.216 360 P C 1.807 179.178 177.300 0.118 0.000 1.150 360 P CA 1.584 64.772 63.100 0.147 0.000 0.837 360 P CB 0.022 31.515 31.700 -0.345 0.000 0.786 361 I N -1.090 119.547 120.570 0.112 0.000 2.353 361 I HA -0.175 4.041 4.170 0.076 0.000 0.248 361 I C 2.248 178.377 176.117 0.020 0.000 1.119 361 I CA 1.136 62.417 61.300 -0.031 0.000 1.417 361 I CB -0.620 37.294 38.000 -0.145 0.000 1.078 361 I HN -0.072 nan 8.210 nan 0.000 0.421 362 S N 0.549 116.429 115.700 0.301 0.000 2.359 362 S HA -0.259 4.257 4.470 0.076 0.000 0.224 362 S C 2.100 176.858 174.600 0.263 0.000 1.035 362 S CA 1.603 60.048 58.200 0.408 0.000 1.018 362 S CB -0.365 63.057 63.200 0.370 0.000 0.876 362 S HN 0.384 nan 8.310 nan 0.000 0.448 363 R N 0.859 121.469 120.500 0.184 0.000 2.096 363 R HA -0.013 4.372 4.340 0.076 0.000 0.235 363 R C 2.168 178.489 176.300 0.035 0.000 1.127 363 R CA 1.093 57.232 56.100 0.065 0.000 0.968 363 R CB -0.363 29.850 30.300 -0.146 0.000 0.861 363 R HN 0.358 nan 8.270 nan 0.000 0.440 364 L N -0.337 120.880 121.223 -0.011 0.000 2.046 364 L HA -0.219 4.166 4.340 0.076 0.000 0.208 364 L C 2.275 179.119 176.870 -0.043 0.000 1.077 364 L CA 1.366 56.162 54.840 -0.073 0.000 0.747 364 L CB -0.663 41.291 42.059 -0.174 0.000 0.896 364 L HN 0.224 nan 8.230 nan 0.000 0.432 365 Y N 0.105 120.388 120.300 -0.028 0.000 2.128 365 Y HA -0.292 4.303 4.550 0.075 0.000 0.284 365 Y C 2.658 178.686 175.900 0.213 0.000 1.154 365 Y CA 1.235 59.334 58.100 -0.001 0.000 1.149 365 Y CB -0.917 37.508 38.460 -0.059 0.000 0.976 365 Y HN 0.144 nan 8.280 nan 0.000 0.505 366 A N -0.109 122.931 122.820 0.367 0.000 1.877 366 A HA -0.263 4.103 4.320 0.076 0.000 0.216 366 A C 2.082 179.838 177.584 0.286 0.000 1.186 366 A CA 1.959 54.197 52.037 0.335 0.000 0.620 366 A CB -0.781 18.363 19.000 0.241 0.000 0.822 366 A HN 0.576 nan 8.150 nan 0.000 0.443 367 Q N -2.098 117.814 119.800 0.187 0.000 2.297 367 Q HA -0.146 4.240 4.340 0.076 0.000 0.204 367 Q C 1.819 177.910 176.000 0.151 0.000 0.962 367 Q CA 1.186 57.068 55.803 0.131 0.000 0.879 367 Q CB -0.302 28.466 28.738 0.050 0.000 0.947 367 Q HN 0.824 nan 8.270 nan 0.000 0.462 368 Y N 0.087 120.400 120.300 0.022 0.000 2.207 368 Y HA -0.191 4.404 4.550 0.075 0.000 0.287 368 Y C 0.619 176.415 175.900 -0.173 0.000 1.156 368 Y CA 1.081 59.107 58.100 -0.124 0.000 1.182 368 Y CB 0.055 38.393 38.460 -0.202 0.000 0.979 368 Y HN -0.008 nan 8.280 nan 0.000 0.521 369 F N 1.726 121.695 119.950 0.030 0.000 2.923 369 F HA 0.261 4.833 4.527 0.075 0.000 0.314 369 F C 0.377 176.211 175.800 0.056 0.000 1.196 369 F CA -0.706 57.264 58.000 -0.051 0.000 1.320 369 F CB -0.212 38.793 39.000 0.008 0.000 0.953 369 F HN -0.015 nan 8.300 nan 0.000 0.505 370 Q N -1.335 118.577 119.800 0.187 0.000 2.465 370 Q HA -0.160 4.225 4.340 0.076 0.000 0.248 370 Q C 0.705 176.790 176.000 0.142 0.000 0.819 370 Q CA 0.925 56.809 55.803 0.134 0.000 1.219 370 Q CB -1.959 26.847 28.738 0.114 0.000 1.472 370 Q HN 0.594 nan 8.270 nan 0.000 0.630 371 G N -0.573 108.345 108.800 0.198 0.000 2.574 371 G HA2 0.542 4.547 3.960 0.076 0.000 0.248 371 G HA3 0.542 4.547 3.960 0.076 0.000 0.248 371 G C -0.473 174.516 174.900 0.149 0.000 1.422 371 G CA 0.462 45.679 45.100 0.194 0.000 1.051 371 G HN 0.121 nan 8.290 nan 0.000 0.560 372 D N -2.432 118.085 120.400 0.196 0.000 2.710 372 D HA 0.429 5.115 4.640 0.076 0.000 0.276 372 D C -1.743 174.704 176.300 0.244 0.000 1.267 372 D CA -0.472 53.614 54.000 0.144 0.000 0.772 372 D CB 1.696 42.505 40.800 0.016 0.000 1.299 372 D HN 0.334 nan 8.370 nan 0.000 0.421 373 L N 1.444 122.753 121.223 0.143 0.000 2.482 373 L HA 0.530 4.915 4.340 0.076 0.000 0.269 373 L C -1.283 175.631 176.870 0.073 0.000 0.967 373 L CA -0.446 54.483 54.840 0.149 0.000 0.851 373 L CB 1.141 43.271 42.059 0.118 0.000 1.242 373 L HN 0.286 nan 8.230 nan 0.000 0.404 374 K N 5.582 126.069 120.400 0.146 0.000 2.375 374 K HA 0.699 5.064 4.320 0.076 0.000 0.249 374 K C -1.486 175.070 176.600 -0.074 0.000 0.942 374 K CA -0.761 55.520 56.287 -0.011 0.000 0.806 374 K CB 2.835 35.340 32.500 0.009 0.000 1.227 374 K HN 0.453 nan 8.250 nan 0.000 0.430 375 L N 2.423 123.508 121.223 -0.230 0.000 2.346 375 L HA 0.530 4.916 4.340 0.076 0.000 0.274 375 L C -1.308 175.298 176.870 -0.440 0.000 1.007 375 L CA -1.019 53.722 54.840 -0.166 0.000 0.818 375 L CB 1.023 43.073 42.059 -0.016 0.000 1.284 375 L HN 0.568 nan 8.230 nan 0.000 0.424 376 Y N 0.884 121.220 120.300 0.061 0.000 2.333 376 Y HA 0.395 4.993 4.550 0.080 0.000 0.324 376 Y C -0.018 175.904 175.900 0.037 0.000 1.033 376 Y CA -0.486 57.643 58.100 0.049 0.000 1.224 376 Y CB 2.234 40.725 38.460 0.052 0.000 1.120 376 Y HN 0.475 nan 8.280 nan 0.000 0.457 377 S N 4.216 120.000 115.700 0.139 0.000 2.503 377 S HA 0.749 5.264 4.470 0.076 0.000 0.301 377 S C -1.218 173.439 174.600 0.094 0.000 1.087 377 S CA -0.631 57.623 58.200 0.089 0.000 1.042 377 S CB 0.620 63.834 63.200 0.022 0.000 1.043 377 S HN 0.613 nan 8.310 nan 0.000 0.489 378 L N 3.957 125.248 121.223 0.114 0.000 2.277 378 L HA 0.477 4.863 4.340 0.076 0.000 0.284 378 L C 0.513 177.438 176.870 0.092 0.000 1.028 378 L CA -0.529 54.382 54.840 0.118 0.000 0.835 378 L CB 1.102 43.269 42.059 0.180 0.000 1.215 378 L HN 0.736 nan 8.230 nan 0.000 0.425 379 E N 2.838 123.067 120.200 0.049 0.000 2.415 379 E HA 0.193 4.589 4.350 0.076 0.000 0.260 379 E C 1.033 177.655 176.600 0.037 0.000 1.016 379 E CA 0.968 57.380 56.400 0.020 0.000 0.924 379 E CB 0.510 30.217 29.700 0.012 0.000 0.961 379 E HN 0.859 nan 8.360 nan 0.000 0.459 380 G N 3.547 112.350 108.800 0.005 0.000 2.218 380 G HA2 -0.327 3.679 3.960 0.076 0.000 0.216 380 G HA3 -0.327 3.679 3.960 0.076 0.000 0.216 380 G C 0.192 175.135 174.900 0.072 0.000 0.994 380 G CA 0.297 45.418 45.100 0.036 0.000 0.637 380 G HN 0.645 nan 8.290 nan 0.000 0.505 381 Y N 0.605 120.855 120.300 -0.083 0.000 3.011 381 Y HA 0.524 5.087 4.550 0.022 0.000 0.231 381 Y C 1.204 177.069 175.900 -0.058 0.000 0.983 381 Y CA 1.841 59.917 58.100 -0.039 0.000 1.429 381 Y CB 0.839 39.300 38.460 0.003 0.000 1.491 381 Y HN 1.004 nan 8.280 nan 0.000 0.444 382 G N -0.549 108.123 108.800 -0.213 0.000 2.320 382 G HA2 0.436 4.441 3.960 0.076 0.000 0.296 382 G HA3 0.436 4.441 3.960 0.076 0.000 0.296 382 G C -1.662 173.208 174.900 -0.049 0.000 1.306 382 G CA -0.330 44.608 45.100 -0.271 0.000 0.836 382 G HN 0.085 nan 8.290 nan 0.000 0.517 383 T N 0.973 115.503 114.554 -0.040 0.000 2.912 383 T HA 0.638 5.034 4.350 0.076 0.000 0.299 383 T C -1.737 172.990 174.700 0.044 0.000 1.052 383 T CA -0.627 61.485 62.100 0.020 0.000 0.996 383 T CB 1.995 70.854 68.868 -0.016 0.000 1.070 383 T HN 0.426 nan 8.240 nan 0.000 0.465 384 D N 1.744 122.204 120.400 0.099 0.000 2.278 384 D HA 0.621 5.307 4.640 0.076 0.000 0.245 384 D C -0.642 175.730 176.300 0.119 0.000 1.052 384 D CA -0.336 53.727 54.000 0.105 0.000 0.834 384 D CB 1.926 42.809 40.800 0.138 0.000 1.194 384 D HN 0.669 nan 8.370 nan 0.000 0.481 385 A N 1.773 124.626 122.820 0.055 0.000 2.330 385 A HA 0.647 5.013 4.320 0.076 0.000 0.327 385 A C -0.677 176.919 177.584 0.020 0.000 1.155 385 A CA -0.625 51.438 52.037 0.043 0.000 0.803 385 A CB 1.131 20.123 19.000 -0.013 0.000 1.208 385 A HN 0.323 nan 8.150 nan 0.000 0.477 386 V N 3.890 123.830 119.914 0.043 0.000 2.483 386 V HA 0.364 4.529 4.120 0.076 0.000 0.297 386 V C -0.341 175.672 176.094 -0.134 0.000 1.027 386 V CA -0.205 62.029 62.300 -0.111 0.000 0.855 386 V CB 1.345 33.053 31.823 -0.193 0.000 0.995 386 V HN 0.776 nan 8.190 nan 0.000 0.424 387 I N 5.002 125.460 120.570 -0.187 0.000 2.365 387 I HA 0.415 4.631 4.170 0.076 0.000 0.291 387 I C -0.985 175.000 176.117 -0.220 0.000 1.004 387 I CA -0.353 60.895 61.300 -0.088 0.000 1.311 387 I CB 0.983 38.952 38.000 -0.051 0.000 1.401 387 I HN 0.523 nan 8.210 nan 0.000 0.491 388 Y N 6.602 126.919 120.300 0.029 0.000 2.328 388 Y HA 0.604 5.203 4.550 0.081 0.000 0.336 388 Y C -0.090 175.826 175.900 0.027 0.000 0.960 388 Y CA -0.582 57.529 58.100 0.020 0.000 1.134 388 Y CB 1.430 39.910 38.460 0.034 0.000 1.166 388 Y HN 0.338 nan 8.280 nan 0.000 0.464 389 I N 4.009 124.652 120.570 0.122 0.000 2.569 389 I HA 0.309 4.524 4.170 0.076 0.000 0.296 389 I C -0.699 175.463 176.117 0.075 0.000 1.028 389 I CA -1.437 59.903 61.300 0.066 0.000 1.082 389 I CB 1.561 39.467 38.000 -0.157 0.000 1.264 389 I HN 0.354 nan 8.210 nan 0.000 0.429 390 K N 4.219 124.685 120.400 0.110 0.000 2.436 390 K HA 0.122 4.487 4.320 0.076 0.000 0.282 390 K C 0.774 177.400 176.600 0.043 0.000 1.044 390 K CA 0.012 56.347 56.287 0.082 0.000 1.028 390 K CB 0.960 33.518 32.500 0.096 0.000 0.919 390 K HN 0.781 nan 8.250 nan 0.000 0.474 391 A N 4.620 127.456 122.820 0.025 0.000 2.067 391 A HA -0.036 4.329 4.320 0.076 0.000 0.219 391 A C 0.792 178.380 177.584 0.007 0.000 1.158 391 A CA 0.927 52.968 52.037 0.006 0.000 0.661 391 A CB -0.068 18.934 19.000 0.004 0.000 0.801 391 A HN 0.590 nan 8.150 nan 0.000 0.452 392 L N -0.072 121.159 121.223 0.013 0.000 2.322 392 L HA 0.248 4.634 4.340 0.076 0.000 0.281 392 L C 1.511 178.380 176.870 -0.001 0.000 1.014 392 L CA -0.091 54.752 54.840 0.005 0.000 0.815 392 L CB 1.892 43.956 42.059 0.008 0.000 1.247 392 L HN 0.314 nan 8.230 nan 0.000 0.421 393 S N -0.996 114.694 115.700 -0.017 0.000 2.447 393 S HA -0.159 4.357 4.470 0.076 0.000 0.233 393 S C 1.647 176.232 174.600 -0.025 0.000 1.006 393 S CA 1.197 59.372 58.200 -0.041 0.000 0.957 393 S CB -0.542 62.630 63.200 -0.047 0.000 0.773 393 S HN 0.856 nan 8.310 nan 0.000 0.507 394 T N -1.145 113.404 114.554 -0.007 0.000 3.023 394 T HA 0.039 4.434 4.350 0.076 0.000 0.266 394 T C 1.025 175.735 174.700 0.016 0.000 1.093 394 T CA 0.976 63.077 62.100 0.003 0.000 1.129 394 T CB -0.351 68.519 68.868 0.002 0.000 0.899 394 T HN 0.243 nan 8.240 nan 0.000 0.491 395 D N 1.480 121.893 120.400 0.022 0.000 2.333 395 D HA 0.124 4.810 4.640 0.076 0.000 0.208 395 D C 0.312 176.652 176.300 0.066 0.000 0.984 395 D CA 0.270 54.294 54.000 0.039 0.000 0.873 395 D CB 0.049 40.873 40.800 0.039 0.000 0.935 395 D HN 0.338 nan 8.370 nan 0.000 0.521 396 S N 1.696 117.428 115.700 0.053 0.000 3.072 396 S HA 0.197 4.713 4.470 0.076 0.000 0.306 396 S C 0.292 175.018 174.600 0.209 0.000 1.207 396 S CA -0.235 58.019 58.200 0.090 0.000 1.008 396 S CB 0.172 63.291 63.200 -0.136 0.000 1.390 396 S HN 0.076 nan 8.310 nan 0.000 0.523 397 I N 2.011 122.732 120.570 0.253 0.000 2.474 397 I HA 0.307 4.523 4.170 0.076 0.000 0.294 397 I C 0.609 176.807 176.117 0.135 0.000 1.005 397 I CA -0.797 60.627 61.300 0.206 0.000 1.113 397 I CB 1.312 39.371 38.000 0.098 0.000 1.289 397 I HN 0.419 nan 8.210 nan 0.000 0.436 398 E N 4.162 124.377 120.200 0.026 0.000 2.529 398 E HA -0.058 4.337 4.350 0.076 0.000 0.259 398 E C 0.125 176.668 176.600 -0.095 0.000 0.966 398 E CA 0.281 56.508 56.400 -0.287 0.000 0.937 398 E CB 0.772 30.430 29.700 -0.070 0.000 0.923 398 E HN 0.319 nan 8.360 nan 0.000 0.468 399 R N 4.670 125.116 120.500 -0.090 0.000 2.215 399 R HA 0.295 4.680 4.340 0.076 0.000 0.336 399 R C -1.105 175.241 176.300 0.077 0.000 0.996 399 R CA -0.331 55.783 56.100 0.024 0.000 0.847 399 R CB 0.209 30.528 30.300 0.031 0.000 1.127 399 R HN 0.426 nan 8.270 nan 0.000 0.465 400 L N 6.179 127.439 121.223 0.061 0.000 2.365 400 L HA 0.583 4.968 4.340 0.076 0.000 0.273 400 L C -1.913 174.977 176.870 0.034 0.000 1.000 400 L CA -2.343 52.535 54.840 0.063 0.000 0.819 400 L CB 2.064 44.175 42.059 0.087 0.000 1.284 400 L HN 0.612 nan 8.230 nan 0.000 0.418 401 P HA 0.238 nan 4.420 nan 0.000 0.275 401 P C -1.045 176.291 177.300 0.060 0.000 1.228 401 P CA -0.308 62.793 63.100 0.002 0.000 0.786 401 P CB 2.333 33.997 31.700 -0.061 0.000 0.927 402 V N 3.268 123.237 119.914 0.090 0.000 2.709 402 V HA 0.348 4.514 4.120 0.076 0.000 0.308 402 V C -1.535 174.676 176.094 0.195 0.000 1.062 402 V CA -1.006 61.374 62.300 0.134 0.000 0.901 402 V CB 1.812 33.695 31.823 0.100 0.000 1.003 402 V HN 0.491 nan 8.190 nan 0.000 0.425 403 Y N 8.299 128.668 120.300 0.116 0.000 2.365 403 Y HA 0.628 5.224 4.550 0.076 0.000 0.340 403 Y C 0.177 176.153 175.900 0.126 0.000 1.016 403 Y CA 0.129 58.319 58.100 0.150 0.000 1.196 403 Y CB 0.589 39.135 38.460 0.143 0.000 1.167 403 Y HN 0.994 nan 8.280 nan 0.000 0.509 404 N N 2.378 120.777 118.700 -0.503 0.000 3.449 404 N HA 0.150 4.936 4.740 0.076 0.000 0.312 404 N C -0.048 175.257 175.510 -0.342 0.000 1.557 404 N CA -0.801 52.018 53.050 -0.385 0.000 0.864 404 N CB 0.497 38.912 38.487 -0.119 0.000 1.799 404 N HN 0.257 nan 8.380 nan 0.000 0.554 405 K N -0.294 120.010 120.400 -0.160 0.000 2.103 405 K HA 0.089 4.455 4.320 0.076 0.000 0.207 405 K C 1.610 178.277 176.600 0.112 0.000 1.048 405 K CA 2.079 58.352 56.287 -0.023 0.000 0.930 405 K CB -0.828 31.653 32.500 -0.031 0.000 0.716 405 K HN 0.566 nan 8.250 nan 0.000 0.444 406 A N 0.562 123.432 122.820 0.085 0.000 1.877 406 A HA -0.044 4.322 4.320 0.076 0.000 0.216 406 A C 2.399 180.142 177.584 0.266 0.000 1.186 406 A CA 1.921 54.050 52.037 0.153 0.000 0.620 406 A CB -1.144 17.939 19.000 0.138 0.000 0.822 406 A HN 0.452 nan 8.150 nan 0.000 0.443 407 A N -1.415 121.557 122.820 0.253 0.000 1.865 407 A HA -0.197 4.169 4.320 0.076 0.000 0.217 407 A C 2.019 179.915 177.584 0.519 0.000 1.191 407 A CA 1.669 53.960 52.037 0.424 0.000 0.623 407 A CB -1.073 18.179 19.000 0.420 0.000 0.826 407 A HN 0.859 nan 8.150 nan 0.000 0.444 408 W N 0.923 122.348 121.300 0.209 0.000 2.335 408 W HA -0.206 4.499 4.660 0.076 0.000 0.311 408 W C 2.149 178.803 176.519 0.225 0.000 1.213 408 W CA 2.331 59.839 57.345 0.272 0.000 1.274 408 W CB -0.074 29.433 29.460 0.078 0.000 1.148 408 W HN 0.243 nan 8.180 nan 0.000 0.498 409 K N -1.079 119.481 120.400 0.266 0.000 2.103 409 K HA -0.261 4.105 4.320 0.076 0.000 0.207 409 K C 1.941 178.411 176.600 -0.217 0.000 1.048 409 K CA 1.617 57.897 56.287 -0.010 0.000 0.930 409 K CB -0.787 31.756 32.500 0.072 0.000 0.716 409 K HN 0.357 nan 8.250 nan 0.000 0.444 410 H N -0.552 118.361 119.070 -0.261 0.000 2.352 410 H HA -0.150 4.452 4.556 0.076 0.000 0.299 410 H C 1.866 176.821 175.328 -0.621 0.000 1.097 410 H CA 1.748 57.452 56.048 -0.574 0.000 1.311 410 H CB -0.097 28.970 29.762 -1.159 0.000 1.377 410 H HN 0.311 nan 8.280 nan 0.000 0.504 411 Y N 0.272 120.407 120.300 -0.275 0.000 2.439 411 Y HA -0.088 4.508 4.550 0.076 0.000 0.292 411 Y C 1.247 176.917 175.900 -0.383 0.000 1.130 411 Y CA 0.853 58.785 58.100 -0.280 0.000 1.254 411 Y CB 0.087 38.407 38.460 -0.233 0.000 1.000 411 Y HN 0.156 nan 8.280 nan 0.000 0.554 412 N N -1.485 116.971 118.700 -0.407 0.000 2.238 412 N HA 0.119 4.905 4.740 0.076 0.000 0.235 412 N C -0.903 174.425 175.510 -0.303 0.000 1.209 412 N CA 0.092 52.858 53.050 -0.473 0.000 0.879 412 N CB 1.014 38.892 38.487 -1.014 0.000 1.136 412 N HN -0.132 nan 8.380 nan 0.000 0.517 413 T N 0.119 114.523 114.554 -0.251 0.000 2.879 413 T HA 0.549 4.945 4.350 0.076 0.000 0.290 413 T C -0.874 173.732 174.700 -0.157 0.000 0.993 413 T CA -0.617 61.374 62.100 -0.182 0.000 0.975 413 T CB 1.394 70.150 68.868 -0.186 0.000 0.981 413 T HN 0.027 nan 8.240 nan 0.000 0.439 418 D N 0.175 120.594 120.400 0.033 0.000 2.358 418 D HA 0.414 5.099 4.640 0.076 0.000 0.244 418 D C 0.796 177.125 176.300 0.049 0.000 1.163 418 D CA 0.689 54.726 54.000 0.062 0.000 0.945 418 D CB 0.836 41.697 40.800 0.102 0.000 1.152 418 D HN 0.500 nan 8.370 nan 0.000 0.451 419 D N 0.109 120.548 120.400 0.066 0.000 2.339 419 D HA 0.028 4.713 4.640 0.076 0.000 0.217 419 D C -0.346 175.816 176.300 -0.229 0.000 1.050 419 D CA -0.152 53.809 54.000 -0.065 0.000 0.856 419 D CB -0.328 40.433 40.800 -0.065 0.000 0.922 419 D HN 0.267 nan 8.370 nan 0.000 0.518 420 W N 0.084 121.381 121.300 -0.005 0.000 2.781 420 W HA 0.435 5.142 4.660 0.079 0.000 0.345 420 W C -0.157 176.360 176.519 -0.003 0.000 1.085 420 W CA -1.011 56.332 57.345 -0.003 0.000 1.198 420 W CB 1.197 30.656 29.460 -0.002 0.000 1.423 420 W HN -0.266 nan 8.180 nan 0.000 0.532 421 C N 2.671 122.122 119.300 0.252 0.000 2.653 421 C HA 0.248 4.753 4.460 0.076 0.000 0.421 421 C C 0.960 176.034 174.990 0.140 0.000 1.334 421 C CA -1.020 58.085 59.018 0.146 0.000 1.885 421 C CB -1.261 26.543 27.740 0.107 0.000 2.645 421 C HN 0.402 nan 8.230 nan 0.000 0.601 422 V N 4.253 124.220 119.914 0.090 0.000 2.557 422 V HA 0.326 4.491 4.120 0.076 0.000 0.301 422 V C -0.990 175.135 176.094 0.051 0.000 1.026 422 V CA -0.638 61.700 62.300 0.063 0.000 1.137 422 V CB -0.892 30.957 31.823 0.044 0.000 0.917 422 V HN 0.929 nan 8.190 nan 0.000 0.484 423 P HA 0.000 nan 4.420 nan 0.000 0.216 423 P CA 0.000 63.117 63.100 0.028 0.000 0.800 423 P CB 0.000 31.712 31.700 0.019 0.000 0.726