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 2wvs_1_C DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYQRRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.603 176.600 0.005 0.000 1.382 35 E CA 0.000 56.405 56.400 0.008 0.000 0.976 35 E CB 0.000 29.706 29.700 0.010 0.000 0.812 36 I N 2.499 123.073 120.570 0.007 0.000 2.598 36 I HA 0.185 4.355 4.170 -0.001 0.000 0.284 36 I C -1.959 174.157 176.117 -0.002 0.000 1.140 36 I CA -1.661 59.642 61.300 0.005 0.000 1.420 36 I CB -0.069 37.938 38.000 0.011 0.000 1.387 36 I HN 0.377 nan 8.210 nan 0.000 0.553 37 P HA 0.283 nan 4.420 nan 0.000 0.267 37 P C -0.962 176.321 177.300 -0.029 0.000 1.205 37 P CA 0.126 63.213 63.100 -0.021 0.000 0.765 37 P CB 0.480 32.166 31.700 -0.023 0.000 0.828 38 L N 3.377 124.570 121.223 -0.051 0.000 2.464 38 L HA 0.348 4.687 4.340 -0.001 0.000 0.266 38 L C 0.964 177.736 176.870 -0.163 0.000 0.965 38 L CA -0.616 54.180 54.840 -0.072 0.000 0.833 38 L CB 2.499 44.541 42.059 -0.028 0.000 1.296 38 L HN 0.264 nan 8.230 nan 0.000 0.405 39 K N 1.238 121.432 120.400 -0.342 0.000 2.356 39 K HA 0.117 4.436 4.320 -0.001 0.000 0.195 39 K C 0.070 176.307 176.600 -0.605 0.000 1.037 39 K CA 0.816 56.757 56.287 -0.575 0.000 1.014 39 K CB 0.347 32.307 32.500 -0.899 0.000 0.815 39 K HN 0.436 nan 8.250 nan 0.000 0.507 40 Y N 0.523 120.832 120.300 0.015 0.000 2.706 40 Y HA 0.329 4.879 4.550 -0.001 0.000 0.255 40 Y C 1.063 176.944 175.900 -0.032 0.000 1.163 40 Y CA -1.056 57.043 58.100 -0.001 0.000 1.174 40 Y CB 0.342 38.820 38.460 0.030 0.000 1.200 40 Y HN -0.023 nan 8.280 nan 0.000 0.544 41 G N 0.478 109.305 108.800 0.044 0.000 2.509 41 G HA2 0.510 4.469 3.960 -0.001 0.000 0.269 41 G HA3 0.510 4.469 3.960 -0.001 0.000 0.269 41 G C -0.052 174.836 174.900 -0.019 0.000 1.416 41 G CA -0.343 44.764 45.100 0.011 0.000 1.052 41 G HN 0.344 nan 8.290 nan 0.000 0.542 42 A N -1.326 121.473 122.820 -0.034 0.000 2.561 42 A HA 0.413 4.732 4.320 -0.001 0.000 0.234 42 A C 1.475 179.036 177.584 -0.039 0.000 1.055 42 A CA 1.107 53.113 52.037 -0.051 0.000 0.756 42 A CB 0.003 18.977 19.000 -0.043 0.000 0.986 42 A HN 1.069 nan 8.150 nan 0.000 0.505 43 T N 0.050 114.575 114.554 -0.049 0.000 3.087 43 T HA 0.083 4.433 4.350 -0.001 0.000 0.237 43 T C 0.656 175.341 174.700 -0.025 0.000 0.990 43 T CA 0.136 62.212 62.100 -0.039 0.000 1.160 43 T CB -0.343 68.492 68.868 -0.054 0.000 0.923 43 T HN 0.574 nan 8.240 nan 0.000 0.442 44 N N 2.338 121.023 118.700 -0.026 0.000 2.513 44 N HA 0.168 4.907 4.740 -0.001 0.000 0.268 44 N C 0.856 176.377 175.510 0.018 0.000 1.180 44 N CA 0.039 53.088 53.050 -0.002 0.000 0.948 44 N CB 1.980 40.467 38.487 0.001 0.000 1.083 44 N HN 0.572 nan 8.380 nan 0.000 0.455 45 E N 1.711 121.931 120.200 0.034 0.000 2.011 45 E HA 0.007 4.356 4.350 -0.001 0.000 0.191 45 E C 0.933 177.583 176.600 0.083 0.000 0.980 45 E CA 0.752 57.182 56.400 0.051 0.000 0.814 45 E CB 0.052 29.779 29.700 0.046 0.000 0.775 45 E HN 0.653 nan 8.360 nan 0.000 0.454 46 G N 0.007 108.862 108.800 0.091 0.000 3.247 46 G HA2 0.317 4.276 3.960 -0.001 0.000 0.163 46 G HA3 0.317 4.276 3.960 -0.001 0.000 0.163 46 G C -0.887 174.094 174.900 0.136 0.000 1.206 46 G CA -0.618 44.561 45.100 0.131 0.000 0.918 46 G HN 0.049 nan 8.290 nan 0.000 0.625 47 K N 0.851 121.338 120.400 0.145 0.000 2.270 47 K HA 0.293 4.613 4.320 -0.001 0.000 0.276 47 K C 0.050 176.706 176.600 0.094 0.000 1.023 47 K CA -0.068 56.303 56.287 0.140 0.000 0.955 47 K CB 1.212 33.804 32.500 0.153 0.000 0.975 47 K HN 0.213 nan 8.250 nan 0.000 0.471 48 R N 1.905 122.449 120.500 0.074 0.000 2.537 48 R HA -0.033 4.307 4.340 -0.001 0.000 0.280 48 R C 0.594 176.927 176.300 0.055 0.000 1.058 48 R CA 0.224 56.352 56.100 0.047 0.000 1.057 48 R CB 0.487 30.800 30.300 0.021 0.000 0.973 48 R HN 0.525 nan 8.270 nan 0.000 0.438 49 Q N 1.449 121.277 119.800 0.048 0.000 2.139 49 Q HA 0.037 4.377 4.340 -0.001 0.000 0.219 49 Q C -0.732 175.293 176.000 0.041 0.000 0.805 49 Q CA 0.041 55.874 55.803 0.051 0.000 1.024 49 Q CB 0.594 29.364 28.738 0.054 0.000 1.163 49 Q HN 0.743 nan 8.270 nan 0.000 0.485 50 D N -0.264 120.156 120.400 0.032 0.000 2.390 50 D HA -0.006 4.633 4.640 -0.001 0.000 0.236 50 D C -1.667 174.652 176.300 0.031 0.000 1.189 50 D CA -1.057 52.959 54.000 0.026 0.000 0.887 50 D CB 0.639 41.449 40.800 0.017 0.000 1.198 50 D HN -0.181 nan 8.370 nan 0.000 0.444 51 P HA -0.166 nan 4.420 nan 0.000 0.218 51 P C 1.203 178.524 177.300 0.036 0.000 1.148 51 P CA 1.694 64.813 63.100 0.031 0.000 0.822 51 P CB -0.076 31.638 31.700 0.024 0.000 0.784 52 A N -0.987 121.852 122.820 0.031 0.000 1.933 52 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 52 A C 2.238 179.862 177.584 0.065 0.000 1.175 52 A CA 1.991 54.051 52.037 0.039 0.000 0.628 52 A CB -1.340 17.674 19.000 0.024 0.000 0.814 52 A HN 0.107 nan 8.150 nan 0.000 0.444 53 M N -0.312 119.317 119.600 0.049 0.000 2.132 53 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 53 M C 2.158 178.527 176.300 0.115 0.000 1.065 53 M CA 1.611 56.945 55.300 0.057 0.000 1.122 53 M CB -0.502 32.107 32.600 0.014 0.000 1.365 53 M HN 0.496 nan 8.290 nan 0.000 0.411 54 Q N -0.507 119.344 119.800 0.085 0.000 2.096 54 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 54 Q C 2.133 178.182 176.000 0.082 0.000 0.982 54 Q CA 1.707 57.561 55.803 0.085 0.000 0.850 54 Q CB -0.372 28.404 28.738 0.064 0.000 0.901 54 Q HN 0.342 nan 8.270 nan 0.000 0.422 55 K N 1.020 121.460 120.400 0.068 0.000 2.044 55 K HA -0.197 4.122 4.320 -0.001 0.000 0.210 55 K C 1.649 178.261 176.600 0.020 0.000 1.049 55 K CA 1.445 57.755 56.287 0.040 0.000 0.927 55 K CB -0.683 31.836 32.500 0.031 0.000 0.713 55 K HN 0.193 nan 8.250 nan 0.000 0.443 56 F N 0.910 120.802 119.950 -0.098 0.000 2.095 56 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 56 F C 2.413 178.095 175.800 -0.197 0.000 1.104 56 F CA 1.993 59.879 58.000 -0.191 0.000 1.232 56 F CB -0.182 38.706 39.000 -0.187 0.000 0.987 56 F HN 0.034 nan 8.300 nan 0.000 0.475 57 R N 0.276 120.903 120.500 0.211 0.000 2.062 57 R HA -0.134 4.205 4.340 -0.001 0.000 0.229 57 R C 1.805 178.121 176.300 0.027 0.000 1.128 57 R CA 1.918 58.097 56.100 0.131 0.000 0.960 57 R CB -0.540 29.858 30.300 0.164 0.000 0.855 57 R HN 0.232 nan 8.270 nan 0.000 0.432 58 D N 0.623 121.047 120.400 0.041 0.000 2.178 58 D HA -0.122 4.518 4.640 -0.001 0.000 0.202 58 D C 1.468 177.810 176.300 0.069 0.000 0.974 58 D CA 0.708 54.742 54.000 0.058 0.000 0.841 58 D CB -0.425 40.410 40.800 0.059 0.000 0.953 58 D HN 0.222 nan 8.370 nan 0.000 0.478 59 N N 0.868 119.570 118.700 0.004 0.000 2.060 59 N HA -0.205 4.535 4.740 -0.001 0.000 0.195 59 N C 1.151 176.775 175.510 0.189 0.000 1.028 59 N CA 0.964 54.046 53.050 0.054 0.000 0.861 59 N CB 0.034 38.468 38.487 -0.090 0.000 1.029 59 N HN 0.062 nan 8.380 nan 0.000 0.428 60 R N -1.630 118.929 120.500 0.099 0.000 2.403 60 R HA -0.237 4.102 4.340 -0.001 0.000 0.152 60 R C 0.268 176.636 176.300 0.113 0.000 0.891 60 R CA 1.256 57.405 56.100 0.082 0.000 1.875 60 R CB -1.789 28.542 30.300 0.052 0.000 0.955 60 R HN 0.373 nan 8.270 nan 0.000 0.659 61 L N 1.062 122.369 121.223 0.140 0.000 2.287 61 L HA 0.669 5.009 4.340 -0.001 0.000 0.287 61 L C 0.379 177.087 176.870 -0.269 0.000 1.022 61 L CA 0.385 55.221 54.840 -0.007 0.000 0.814 61 L CB 1.533 43.618 42.059 0.044 0.000 1.217 61 L HN 0.354 nan 8.230 nan 0.000 0.420 62 G N 3.143 111.575 108.800 -0.612 0.000 2.630 62 G HA2 0.829 4.789 3.960 -0.001 0.000 0.296 62 G HA3 0.829 4.789 3.960 -0.001 0.000 0.296 62 G C -1.728 172.851 174.900 -0.534 0.000 1.285 62 G CA -0.309 44.052 45.100 -1.232 0.000 0.958 62 G HN 0.915 nan 8.290 nan 0.000 0.479 63 A N -0.383 122.170 122.820 -0.445 0.000 2.354 63 A HA 0.831 5.151 4.320 -0.001 0.000 0.321 63 A C -1.615 175.957 177.584 -0.020 0.000 1.125 63 A CA -0.698 51.316 52.037 -0.038 0.000 0.799 63 A CB 1.313 20.378 19.000 0.109 0.000 1.293 63 A HN 0.652 nan 8.150 nan 0.000 0.452 64 F N 1.528 121.581 119.950 0.172 0.000 2.482 64 F HA 0.530 5.056 4.527 -0.001 0.000 0.331 64 F C -0.468 175.567 175.800 0.391 0.000 1.115 64 F CA -0.789 57.353 58.000 0.236 0.000 0.955 64 F CB 1.398 40.581 39.000 0.306 0.000 1.136 64 F HN 0.283 nan 8.300 nan 0.000 0.452 65 I N 5.316 126.311 120.570 0.709 0.000 2.328 65 I HA 0.155 4.325 4.170 -0.001 0.000 0.287 65 I C -0.743 175.757 176.117 0.639 0.000 1.012 65 I CA -0.546 61.133 61.300 0.633 0.000 1.195 65 I CB 0.920 39.256 38.000 0.560 0.000 1.350 65 I HN 0.533 nan 8.210 nan 0.000 0.464 66 H N 5.790 125.181 119.070 0.535 0.000 2.641 66 H HA 0.295 4.850 4.556 -0.001 0.000 0.295 66 H C -1.148 174.599 175.328 0.698 0.000 1.070 66 H CA 0.073 56.410 56.048 0.481 0.000 1.257 66 H CB 0.640 30.607 29.762 0.341 0.000 1.393 66 H HN 0.478 nan 8.280 nan 0.000 0.464 67 W N 3.497 125.080 121.300 0.472 0.000 2.900 67 W HA 0.592 5.251 4.660 -0.001 0.000 0.336 67 W C -0.513 176.080 176.519 0.123 0.000 1.064 67 W CA -0.706 56.880 57.345 0.402 0.000 1.237 67 W CB 1.693 31.428 29.460 0.459 0.000 1.391 67 W HN 0.682 nan 8.180 nan 0.000 0.468 68 G N 2.740 111.266 108.800 -0.456 0.000 2.554 68 G HA2 0.246 4.205 3.960 -0.001 0.000 0.306 68 G HA3 0.246 4.205 3.960 -0.001 0.000 0.306 68 G C -0.159 174.166 174.900 -0.958 0.000 1.320 68 G CA -0.721 43.851 45.100 -0.880 0.000 0.800 68 G HN 0.426 nan 8.290 nan 0.000 0.481 69 L N -0.115 120.622 121.223 -0.811 0.000 2.127 69 L HA -0.110 4.229 4.340 -0.001 0.000 0.211 69 L C 2.792 179.487 176.870 -0.292 0.000 1.089 69 L CA 1.801 56.266 54.840 -0.626 0.000 0.757 69 L CB -0.780 40.817 42.059 -0.771 0.000 0.899 69 L HN 0.719 nan 8.230 nan 0.000 0.434 70 Y N -0.404 120.068 120.300 0.287 0.000 2.348 70 Y HA -0.228 4.321 4.550 -0.001 0.000 0.285 70 Y C 2.421 178.542 175.900 0.368 0.000 1.173 70 Y CA 0.614 59.013 58.100 0.498 0.000 1.263 70 Y CB -1.458 37.305 38.460 0.504 0.000 0.974 70 Y HN 0.076 nan 8.280 nan 0.000 0.547 71 A N 0.934 123.942 122.820 0.313 0.000 2.015 71 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 71 A C 2.176 179.907 177.584 0.245 0.000 1.163 71 A CA 1.533 53.824 52.037 0.423 0.000 0.646 71 A CB -1.022 18.231 19.000 0.423 0.000 0.806 71 A HN 0.571 nan 8.150 nan 0.000 0.448 72 I N 0.527 121.164 120.570 0.111 0.000 2.090 72 I HA -0.145 4.024 4.170 -0.001 0.000 0.236 72 I C -0.216 175.970 176.117 0.114 0.000 1.064 72 I CA 1.504 62.825 61.300 0.036 0.000 1.324 72 I CB -1.062 36.898 38.000 -0.067 0.000 1.044 72 I HN 0.245 nan 8.210 nan 0.000 0.399 73 P HA -0.024 nan 4.420 nan 0.000 0.229 73 P C 1.005 178.494 177.300 0.315 0.000 1.160 73 P CA 1.341 64.611 63.100 0.282 0.000 0.777 73 P CB -0.080 31.940 31.700 0.533 0.000 0.814 74 G N 0.092 109.121 108.800 0.382 0.000 2.305 74 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.287 74 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.287 74 G C 0.923 175.888 174.900 0.107 0.000 1.036 74 G CA 0.480 45.819 45.100 0.398 0.000 0.887 74 G HN 0.677 nan 8.290 nan 0.000 0.505 75 G N -1.344 107.592 108.800 0.226 0.000 2.179 75 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 75 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 75 G C 0.157 175.221 174.900 0.274 0.000 0.977 75 G CA 1.256 46.444 45.100 0.147 0.000 0.641 75 G HN 1.466 nan 8.290 nan 0.000 0.533 76 E N -0.425 119.957 120.200 0.304 0.000 2.183 76 E HA 0.553 4.903 4.350 -0.001 0.000 0.271 76 E C -1.011 175.902 176.600 0.522 0.000 0.919 76 E CA -1.274 55.350 56.400 0.373 0.000 0.781 76 E CB 1.043 30.871 29.700 0.213 0.000 1.140 76 E HN 0.264 nan 8.360 nan 0.000 0.402 77 W N 4.896 126.391 121.300 0.326 0.000 3.211 77 W HA 0.223 4.882 4.660 -0.001 0.000 0.335 77 W C -0.808 175.861 176.519 0.251 0.000 1.113 77 W CA -0.493 57.015 57.345 0.271 0.000 1.235 77 W CB 0.937 30.548 29.460 0.251 0.000 1.365 77 W HN 0.865 nan 8.180 nan 0.000 0.476 78 N N 3.197 121.748 118.700 -0.247 0.000 2.727 78 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 78 N C 0.912 176.438 175.510 0.027 0.000 1.048 78 N CA 1.257 54.242 53.050 -0.109 0.000 0.714 78 N CB -1.008 37.505 38.487 0.043 0.000 0.959 78 N HN 0.917 nan 8.380 nan 0.000 0.544 79 G N -0.269 108.546 108.800 0.025 0.000 2.189 79 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.267 79 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.267 79 G C 0.055 175.014 174.900 0.099 0.000 0.975 79 G CA 0.931 46.064 45.100 0.055 0.000 0.644 79 G HN 0.580 nan 8.290 nan 0.000 0.537 80 K N 0.626 121.130 120.400 0.174 0.000 2.240 80 K HA 0.560 4.880 4.320 -0.001 0.000 0.271 80 K C 0.098 176.839 176.600 0.236 0.000 1.018 80 K CA -0.702 55.666 56.287 0.134 0.000 0.874 80 K CB 1.205 33.737 32.500 0.054 0.000 1.098 80 K HN -0.008 nan 8.250 nan 0.000 0.458 81 V N 6.010 126.010 119.914 0.143 0.000 2.408 81 V HA 0.164 4.284 4.120 -0.001 0.000 0.267 81 V C -0.610 175.607 176.094 0.204 0.000 1.047 81 V CA -0.462 61.976 62.300 0.230 0.000 0.937 81 V CB -0.037 31.893 31.823 0.177 0.000 0.999 81 V HN 0.627 nan 8.190 nan 0.000 0.472 82 Y N 2.466 122.923 120.300 0.261 0.000 2.323 82 Y HA 0.451 5.001 4.550 -0.001 0.000 0.331 82 Y C 1.511 177.563 175.900 0.253 0.000 1.092 82 Y CA -0.056 58.180 58.100 0.226 0.000 1.150 82 Y CB 1.657 40.290 38.460 0.288 0.000 1.200 82 Y HN 0.672 nan 8.280 nan 0.000 0.472 83 G N 2.035 110.942 108.800 0.179 0.000 2.511 83 G HA2 0.002 3.962 3.960 -0.001 0.000 0.217 83 G HA3 0.002 3.962 3.960 -0.001 0.000 0.217 83 G C 0.889 175.747 174.900 -0.070 0.000 1.133 83 G CA 0.353 45.470 45.100 0.028 0.000 0.792 83 G HN 0.885 nan 8.290 nan 0.000 0.539 84 G N 0.073 108.748 108.800 -0.208 0.000 2.690 84 G HA2 0.433 4.393 3.960 -0.001 0.000 0.239 84 G HA3 0.433 4.393 3.960 -0.001 0.000 0.239 84 G C 0.539 175.628 174.900 0.315 0.000 1.233 84 G CA 0.161 45.035 45.100 -0.377 0.000 0.847 84 G HN 0.673 nan 8.290 nan 0.000 0.588 85 A N 0.554 123.673 122.820 0.498 0.000 2.561 85 A HA 0.452 4.771 4.320 -0.001 0.000 0.251 85 A C 1.895 179.901 177.584 0.704 0.000 1.062 85 A CA 0.824 53.188 52.037 0.545 0.000 0.761 85 A CB -0.156 19.179 19.000 0.558 0.000 0.986 85 A HN 1.884 nan 8.150 nan 0.000 0.510 86 A N 2.639 125.797 122.820 0.563 0.000 1.915 86 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 86 A C 1.937 179.699 177.584 0.297 0.000 1.198 86 A CA 2.036 54.373 52.037 0.501 0.000 0.647 86 A CB -0.445 18.843 19.000 0.480 0.000 0.825 86 A HN 1.004 nan 8.150 nan 0.000 0.456 87 E N -1.523 118.691 120.200 0.023 0.000 2.472 87 E HA -0.193 4.156 4.350 -0.001 0.000 0.200 87 E C 0.976 177.439 176.600 -0.227 0.000 1.046 87 E CA 0.801 56.859 56.400 -0.570 0.000 0.871 87 E CB -0.458 28.448 29.700 -1.323 0.000 0.806 87 E HN 0.833 nan 8.360 nan 0.000 0.533 88 W N 0.623 121.837 121.300 -0.144 0.000 3.239 88 W HA 0.266 4.925 4.660 -0.001 0.000 0.348 88 W C 1.573 177.530 176.519 -0.937 0.000 1.183 88 W CA -0.575 56.515 57.345 -0.425 0.000 1.819 88 W CB 0.042 29.141 29.460 -0.602 0.000 1.091 88 W HN 0.075 nan 8.180 nan 0.000 0.629 89 L N 1.800 122.825 121.223 -0.330 0.000 2.081 89 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 89 L C 2.502 178.934 176.870 -0.729 0.000 1.080 89 L CA 2.064 56.701 54.840 -0.337 0.000 0.754 89 L CB -0.670 41.445 42.059 0.093 0.000 0.893 89 L HN 0.052 nan 8.230 nan 0.000 0.433 90 K N -1.432 118.275 120.400 -1.154 0.000 2.113 90 K HA -0.224 4.095 4.320 -0.001 0.000 0.208 90 K C 2.273 178.332 176.600 -0.901 0.000 1.047 90 K CA 1.785 57.319 56.287 -1.254 0.000 0.928 90 K CB -0.300 31.244 32.500 -1.593 0.000 0.716 90 K HN 0.420 nan 8.250 nan 0.000 0.446 91 S N -0.410 114.749 115.700 -0.902 0.000 2.362 91 S HA -0.049 4.421 4.470 -0.001 0.000 0.221 91 S C 1.581 175.981 174.600 -0.334 0.000 1.032 91 S CA 0.788 58.572 58.200 -0.693 0.000 0.973 91 S CB -0.353 62.471 63.200 -0.626 0.000 0.849 91 S HN 0.574 nan 8.310 nan 0.000 0.465 92 W N 1.396 122.580 121.300 -0.195 0.000 2.363 92 W HA 0.058 4.717 4.660 -0.001 0.000 0.296 92 W C 2.347 178.655 176.519 -0.350 0.000 1.212 92 W CA 0.304 57.524 57.345 -0.207 0.000 1.260 92 W CB -0.231 29.093 29.460 -0.227 0.000 1.131 92 W HN 0.331 nan 8.180 nan 0.000 0.530 93 A N 0.095 122.684 122.820 -0.386 0.000 2.307 93 A HA 0.141 4.460 4.320 -0.001 0.000 0.218 93 A C 0.731 178.199 177.584 -0.193 0.000 1.228 93 A CA 0.073 51.902 52.037 -0.348 0.000 0.857 93 A CB -0.300 18.367 19.000 -0.554 0.000 0.897 93 A HN 0.052 nan 8.150 nan 0.000 0.495 94 K N -0.809 119.467 120.400 -0.208 0.000 3.148 94 K HA -0.122 4.198 4.320 -0.001 0.000 0.267 94 K C -0.416 176.075 176.600 -0.181 0.000 0.996 94 K CA 0.782 56.971 56.287 -0.163 0.000 0.737 94 K CB -3.038 29.437 32.500 -0.042 0.000 1.308 94 K HN 0.330 nan 8.250 nan 0.000 0.470 95 V N 1.005 120.728 119.914 -0.318 0.000 2.432 95 V HA 0.249 4.368 4.120 -0.001 0.000 0.275 95 V C -1.624 174.372 176.094 -0.165 0.000 1.043 95 V CA -1.748 60.406 62.300 -0.244 0.000 0.925 95 V CB 1.221 32.782 31.823 -0.437 0.000 0.985 95 V HN 0.097 nan 8.190 nan 0.000 0.466 96 P HA 0.179 nan 4.420 nan 0.000 0.269 96 P C 0.728 178.031 177.300 0.006 0.000 1.209 96 P CA -0.024 63.057 63.100 -0.031 0.000 0.776 96 P CB 0.832 32.543 31.700 0.018 0.000 0.876 97 A N 2.881 125.693 122.820 -0.015 0.000 1.869 97 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 97 A C 1.780 179.386 177.584 0.037 0.000 1.203 97 A CA 2.135 54.179 52.037 0.012 0.000 0.638 97 A CB -1.521 17.477 19.000 -0.004 0.000 0.831 97 A HN 0.559 nan 8.150 nan 0.000 0.450 98 D N -0.972 119.451 120.400 0.039 0.000 2.158 98 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 98 D C 1.876 178.222 176.300 0.077 0.000 0.995 98 D CA 1.629 55.663 54.000 0.057 0.000 0.846 98 D CB -0.227 40.615 40.800 0.071 0.000 0.941 98 D HN 0.775 nan 8.370 nan 0.000 0.456 99 E N -0.248 120.018 120.200 0.109 0.000 2.060 99 E HA -0.096 4.253 4.350 -0.001 0.000 0.189 99 E C 2.045 178.764 176.600 0.197 0.000 0.974 99 E CA 0.056 56.549 56.400 0.155 0.000 0.808 99 E CB -0.092 29.728 29.700 0.200 0.000 0.768 99 E HN 0.320 nan 8.360 nan 0.000 0.453 100 W N 1.662 122.960 121.300 -0.004 0.000 2.302 100 W HA -0.263 4.397 4.660 -0.001 0.000 0.320 100 W C 1.666 178.159 176.519 -0.045 0.000 1.241 100 W CA 1.333 58.645 57.345 -0.056 0.000 1.264 100 W CB -0.394 28.965 29.460 -0.168 0.000 1.154 100 W HN 0.119 nan 8.180 nan 0.000 0.483 101 L N 0.837 122.048 121.223 -0.020 0.000 2.265 101 L HA -0.196 4.144 4.340 -0.001 0.000 0.215 101 L C 2.415 179.198 176.870 -0.145 0.000 1.117 101 L CA 1.135 55.876 54.840 -0.164 0.000 0.782 101 L CB -0.740 41.161 42.059 -0.263 0.000 0.914 101 L HN -0.102 nan 8.230 nan 0.000 0.441 102 K N 0.243 120.597 120.400 -0.076 0.000 2.442 102 K HA -0.135 4.184 4.320 -0.001 0.000 0.199 102 K C 1.888 178.411 176.600 -0.129 0.000 1.044 102 K CA 0.857 57.111 56.287 -0.054 0.000 0.941 102 K CB -0.172 32.328 32.500 -0.001 0.000 0.759 102 K HN 0.369 nan 8.250 nan 0.000 0.472 103 L N 0.377 121.444 121.223 -0.260 0.000 2.353 103 L HA -0.163 4.176 4.340 -0.001 0.000 0.220 103 L C 2.196 178.885 176.870 -0.302 0.000 1.133 103 L CA 0.735 55.378 54.840 -0.327 0.000 0.798 103 L CB -0.414 41.294 42.059 -0.584 0.000 0.922 103 L HN 0.277 nan 8.230 nan 0.000 0.445 104 M N -0.434 118.978 119.600 -0.314 0.000 2.144 104 M HA -0.264 4.216 4.480 -0.001 0.000 0.260 104 M C 1.585 177.852 176.300 -0.056 0.000 1.067 104 M CA 1.665 56.825 55.300 -0.233 0.000 1.095 104 M CB -0.509 32.016 32.600 -0.125 0.000 1.365 104 M HN 0.227 nan 8.290 nan 0.000 0.406 105 D N 0.078 120.449 120.400 -0.049 0.000 2.263 105 D HA -0.144 4.496 4.640 -0.001 0.000 0.208 105 D C 1.612 177.903 176.300 -0.015 0.000 0.971 105 D CA 1.135 55.127 54.000 -0.014 0.000 0.867 105 D CB -0.231 40.557 40.800 -0.019 0.000 0.929 105 D HN 0.573 nan 8.370 nan 0.000 0.492 106 Q N -0.886 118.889 119.800 -0.043 0.000 2.319 106 Q HA 0.010 4.349 4.340 -0.001 0.000 0.202 106 Q C 0.518 176.496 176.000 -0.037 0.000 0.896 106 Q CA -0.354 55.418 55.803 -0.052 0.000 0.942 106 Q CB 0.448 29.135 28.738 -0.086 0.000 1.083 106 Q HN 0.351 nan 8.270 nan 0.000 0.510 107 W N 2.434 123.606 121.300 -0.213 0.000 2.659 107 W HA 0.108 4.767 4.660 -0.001 0.000 0.342 107 W C -0.481 175.953 176.519 -0.141 0.000 1.287 107 W CA 0.368 57.562 57.345 -0.253 0.000 1.460 107 W CB 0.157 29.433 29.460 -0.307 0.000 1.503 107 W HN 0.035 nan 8.180 nan 0.000 0.483 108 N N 7.231 125.619 118.700 -0.520 0.000 2.666 108 N HA 0.156 4.896 4.740 -0.001 0.000 0.253 108 N C -2.768 172.457 175.510 -0.475 0.000 1.621 108 N CA -1.270 51.590 53.050 -0.316 0.000 0.785 108 N CB 0.777 39.217 38.487 -0.077 0.000 1.332 108 N HN 0.053 nan 8.380 nan 0.000 0.514 109 P HA 0.067 nan 4.420 nan 0.000 0.249 109 P C 1.008 178.088 177.300 -0.366 0.000 1.737 109 P CA 0.008 62.693 63.100 -0.691 0.000 1.128 109 P CB 0.060 31.278 31.700 -0.803 0.000 1.942 110 T N 0.774 115.267 114.554 -0.102 0.000 2.929 110 T HA -0.109 4.240 4.350 -0.001 0.000 0.271 110 T C 1.271 176.035 174.700 0.106 0.000 1.085 110 T CA 1.074 63.231 62.100 0.095 0.000 1.125 110 T CB -0.413 68.495 68.868 0.066 0.000 0.874 110 T HN 0.116 nan 8.240 nan 0.000 0.494 111 K N 0.291 120.729 120.400 0.064 0.000 2.404 111 K HA 0.161 4.481 4.320 -0.001 0.000 0.194 111 K C 0.357 177.029 176.600 0.121 0.000 1.023 111 K CA -0.360 55.974 56.287 0.079 0.000 1.094 111 K CB -0.189 32.339 32.500 0.047 0.000 0.841 111 K HN 0.510 nan 8.250 nan 0.000 0.523 112 F N 3.145 123.085 119.950 -0.017 0.000 2.578 112 F HA -0.012 4.514 4.527 -0.001 0.000 0.376 112 F C -0.093 175.660 175.800 -0.078 0.000 1.085 112 F CA -0.145 57.800 58.000 -0.092 0.000 1.260 112 F CB 0.469 39.361 39.000 -0.179 0.000 1.095 112 F HN -0.078 nan 8.300 nan 0.000 0.573 113 D N 5.062 124.844 120.400 -1.029 0.000 2.375 113 D HA 0.311 4.950 4.640 -0.001 0.000 0.241 113 D C 0.319 176.033 176.300 -0.978 0.000 1.361 113 D CA 0.030 53.582 54.000 -0.746 0.000 0.995 113 D CB 1.368 42.017 40.800 -0.251 0.000 1.312 113 D HN 0.646 nan 8.370 nan 0.000 0.576 114 A N 4.327 126.487 122.820 -1.099 0.000 1.940 114 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 114 A C 1.892 179.238 177.584 -0.398 0.000 1.176 114 A CA 1.353 52.896 52.037 -0.823 0.000 0.631 114 A CB -0.225 18.539 19.000 -0.393 0.000 0.814 114 A HN 0.592 nan 8.150 nan 0.000 0.446 115 K N -0.362 119.876 120.400 -0.270 0.000 2.103 115 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 115 K C 2.086 178.630 176.600 -0.092 0.000 1.048 115 K CA 1.508 57.704 56.287 -0.151 0.000 0.930 115 K CB -0.143 32.294 32.500 -0.105 0.000 0.716 115 K HN 0.376 nan 8.250 nan 0.000 0.444 116 K N -0.348 120.013 120.400 -0.064 0.000 2.103 116 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 116 K C 1.914 178.579 176.600 0.107 0.000 1.052 116 K CA 1.112 57.413 56.287 0.023 0.000 0.945 116 K CB -0.039 32.496 32.500 0.059 0.000 0.722 116 K HN 0.185 nan 8.250 nan 0.000 0.443 117 W N 0.965 122.147 121.300 -0.197 0.000 2.335 117 W HA -0.150 4.509 4.660 -0.001 0.000 0.311 117 W C 2.428 178.852 176.519 -0.159 0.000 1.213 117 W CA 1.273 58.543 57.345 -0.126 0.000 1.274 117 W CB -1.055 28.348 29.460 -0.096 0.000 1.148 117 W HN 0.115 nan 8.180 nan 0.000 0.498 118 A N 0.091 122.873 122.820 -0.063 0.000 1.877 118 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 118 A C 2.149 179.753 177.584 0.033 0.000 1.186 118 A CA 1.814 53.822 52.037 -0.049 0.000 0.620 118 A CB -0.739 18.160 19.000 -0.168 0.000 0.822 118 A HN 0.084 nan 8.150 nan 0.000 0.443 119 K N -0.862 119.527 120.400 -0.018 0.000 2.059 119 K HA -0.219 4.100 4.320 -0.001 0.000 0.212 119 K C 2.090 178.656 176.600 -0.058 0.000 1.050 119 K CA 1.916 58.185 56.287 -0.030 0.000 0.927 119 K CB -0.486 31.991 32.500 -0.037 0.000 0.714 119 K HN 0.661 nan 8.250 nan 0.000 0.447 120 M N 0.037 119.572 119.600 -0.108 0.000 2.108 120 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 120 M C 2.040 178.213 176.300 -0.212 0.000 1.066 120 M CA 1.912 57.079 55.300 -0.221 0.000 1.107 120 M CB -0.123 32.213 32.600 -0.440 0.000 1.356 120 M HN 0.133 nan 8.290 nan 0.000 0.406 121 A N 0.020 122.760 122.820 -0.133 0.000 1.968 121 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 121 A C 2.082 179.640 177.584 -0.043 0.000 1.169 121 A CA 1.848 53.825 52.037 -0.101 0.000 0.638 121 A CB -0.597 18.414 19.000 0.019 0.000 0.812 121 A HN 0.596 nan 8.150 nan 0.000 0.446 122 K N 0.021 120.416 120.400 -0.008 0.000 2.057 122 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 122 K C 1.775 178.366 176.600 -0.015 0.000 1.050 122 K CA 1.645 57.928 56.287 -0.006 0.000 0.935 122 K CB -0.159 32.340 32.500 0.000 0.000 0.715 122 K HN 0.595 nan 8.250 nan 0.000 0.439 123 E N 0.183 120.364 120.200 -0.033 0.000 2.204 123 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 123 E C 1.837 178.434 176.600 -0.006 0.000 0.989 123 E CA 0.943 57.329 56.400 -0.024 0.000 0.824 123 E CB -0.030 29.646 29.700 -0.040 0.000 0.756 123 E HN 0.373 nan 8.360 nan 0.000 0.477 124 M N -0.469 119.118 119.600 -0.022 0.000 2.476 124 M HA -0.008 4.472 4.480 -0.001 0.000 0.262 124 M C 0.955 177.297 176.300 0.069 0.000 1.079 124 M CA 1.360 56.668 55.300 0.014 0.000 1.104 124 M CB 0.321 32.909 32.600 -0.019 0.000 1.409 124 M HN 0.274 nan 8.290 nan 0.000 0.467 125 G N 1.103 109.945 108.800 0.070 0.000 2.141 125 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.242 125 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.242 125 G C 0.211 175.216 174.900 0.175 0.000 0.982 125 G CA 0.500 45.693 45.100 0.156 0.000 0.662 125 G HN 0.658 nan 8.290 nan 0.000 0.527 126 T N -1.788 112.799 114.554 0.055 0.000 2.918 126 T HA 0.607 4.957 4.350 -0.001 0.000 0.302 126 T C 1.100 175.781 174.700 -0.031 0.000 1.045 126 T CA 0.293 62.385 62.100 -0.013 0.000 1.114 126 T CB 1.545 70.341 68.868 -0.120 0.000 0.965 126 T HN 0.004 nan 8.240 nan 0.000 0.540 127 K N 1.544 121.932 120.400 -0.020 0.000 2.360 127 K HA 0.194 4.513 4.320 -0.001 0.000 0.196 127 K C -0.306 176.319 176.600 0.041 0.000 1.049 127 K CA 0.215 56.508 56.287 0.010 0.000 1.049 127 K CB 0.154 32.691 32.500 0.062 0.000 0.881 127 K HN 0.914 nan 8.250 nan 0.000 0.542 128 Y N -3.233 116.910 120.300 -0.263 0.000 2.592 128 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 128 Y C -1.051 174.569 175.900 -0.467 0.000 1.136 128 Y CA -1.503 56.347 58.100 -0.417 0.000 1.042 128 Y CB 1.088 39.163 38.460 -0.642 0.000 1.325 128 Y HN -0.331 nan 8.280 nan 0.000 0.457 129 V N 2.702 122.329 119.914 -0.479 0.000 2.656 129 V HA 0.486 4.605 4.120 -0.001 0.000 0.307 129 V C -0.836 175.037 176.094 -0.369 0.000 1.051 129 V CA -1.229 60.750 62.300 -0.534 0.000 0.893 129 V CB 1.910 33.227 31.823 -0.844 0.000 0.999 129 V HN 0.751 nan 8.190 nan 0.000 0.426 130 K N 5.012 125.172 120.400 -0.400 0.000 2.206 130 K HA 0.739 5.059 4.320 -0.001 0.000 0.264 130 K C -1.213 175.303 176.600 -0.139 0.000 0.967 130 K CA -0.423 55.651 56.287 -0.354 0.000 0.844 130 K CB 2.087 34.059 32.500 -0.880 0.000 1.099 130 K HN 0.504 nan 8.250 nan 0.000 0.441 131 I N 1.787 122.443 120.570 0.142 0.000 2.433 131 I HA 0.120 4.290 4.170 -0.001 0.000 0.292 131 I C 0.395 176.685 176.117 0.289 0.000 1.001 131 I CA -0.969 60.498 61.300 0.277 0.000 1.119 131 I CB 2.001 40.187 38.000 0.310 0.000 1.289 131 I HN 0.611 nan 8.210 nan 0.000 0.438 132 T N 0.377 115.059 114.554 0.214 0.000 2.759 132 T HA 0.021 4.370 4.350 -0.001 0.000 0.273 132 T C 1.264 176.053 174.700 0.148 0.000 0.938 132 T CA -0.136 61.988 62.100 0.041 0.000 1.197 132 T CB 0.153 68.910 68.868 -0.184 0.000 0.887 132 T HN 0.878 nan 8.240 nan 0.000 0.540 133 T N 0.345 115.004 114.554 0.176 0.000 2.851 133 T HA 0.071 4.421 4.350 -0.001 0.000 0.262 133 T C 0.575 175.432 174.700 0.263 0.000 1.043 133 T CA 0.383 62.541 62.100 0.096 0.000 1.140 133 T CB -0.015 68.751 68.868 -0.171 0.000 0.872 133 T HN 0.672 nan 8.240 nan 0.000 0.446 134 K N 0.321 120.845 120.400 0.206 0.000 2.553 134 K HA 0.263 4.582 4.320 -0.001 0.000 0.250 134 K C -1.216 175.412 176.600 0.047 0.000 0.953 134 K CA -0.787 55.543 56.287 0.072 0.000 0.800 134 K CB 1.603 34.081 32.500 -0.038 0.000 1.243 134 K HN 0.299 nan 8.250 nan 0.000 0.435 135 H N 1.685 120.745 119.070 -0.016 0.000 2.748 135 H HA 0.207 4.762 4.556 -0.001 0.000 0.288 135 H C 0.758 175.948 175.328 -0.231 0.000 1.539 135 H CA 0.035 56.029 56.048 -0.090 0.000 1.577 135 H CB 0.958 30.695 29.762 -0.042 0.000 1.721 135 H HN 0.705 nan 8.280 nan 0.000 0.869 136 H N 0.396 119.178 119.070 -0.480 0.000 2.387 136 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 136 H C 1.958 176.725 175.328 -0.936 0.000 1.099 136 H CA 1.577 56.930 56.048 -1.158 0.000 1.315 136 H CB -0.218 28.215 29.762 -2.215 0.000 1.380 136 H HN 0.673 nan 8.280 nan 0.000 0.513 137 E N 0.026 120.090 120.200 -0.227 0.000 2.209 137 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 137 E C 1.486 178.153 176.600 0.111 0.000 0.993 137 E CA 1.003 57.478 56.400 0.125 0.000 0.819 137 E CB -0.136 29.794 29.700 0.384 0.000 0.745 137 E HN 0.443 nan 8.360 nan 0.000 0.477 138 G N 0.817 109.650 108.800 0.055 0.000 2.176 138 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.232 138 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.232 138 G C -0.124 174.856 174.900 0.133 0.000 0.986 138 G CA -0.002 45.148 45.100 0.084 0.000 0.643 138 G HN 0.374 nan 8.290 nan 0.000 0.522 139 F N 3.144 123.074 119.950 -0.034 0.000 2.466 139 F HA 0.550 5.077 4.527 -0.001 0.000 0.363 139 F C 0.920 176.614 175.800 -0.177 0.000 1.109 139 F CA -0.963 56.961 58.000 -0.127 0.000 1.161 139 F CB 0.125 38.982 39.000 -0.239 0.000 1.117 139 F HN 0.207 nan 8.300 nan 0.000 0.539 140 C N 7.734 126.578 119.300 -0.759 0.000 2.514 140 C HA 0.215 4.675 4.460 -0.001 0.000 0.392 140 C C 1.742 176.165 174.990 -0.946 0.000 1.294 140 C CA -0.787 57.777 59.018 -0.757 0.000 1.957 140 C CB 0.240 27.314 27.740 -1.110 0.000 2.541 140 C HN 0.882 nan 8.230 nan 0.000 0.569 141 L N 1.833 122.831 121.223 -0.376 0.000 2.591 141 L HA 0.142 4.481 4.340 -0.001 0.000 0.228 141 L C 0.285 177.130 176.870 -0.041 0.000 1.133 141 L CA 0.322 54.983 54.840 -0.298 0.000 0.880 141 L CB -0.328 41.689 42.059 -0.071 0.000 1.033 141 L HN 0.874 nan 8.230 nan 0.000 0.450 142 W N -0.902 120.253 121.300 -0.242 0.000 2.882 142 W HA 0.458 5.117 4.660 -0.001 0.000 0.345 142 W C -2.603 173.870 176.519 -0.078 0.000 1.125 142 W CA -2.337 54.962 57.345 -0.078 0.000 1.167 142 W CB 0.410 29.899 29.460 0.050 0.000 1.431 142 W HN -0.313 nan 8.180 nan 0.000 0.543 143 P HA -0.015 nan 4.420 nan 0.000 0.235 143 P C 0.235 177.334 177.300 -0.334 0.000 1.765 143 P CA 0.365 63.324 63.100 -0.235 0.000 1.034 143 P CB 0.174 31.847 31.700 -0.044 0.000 1.984 144 S N 1.772 116.976 115.700 -0.828 0.000 2.563 144 S HA -0.052 4.417 4.470 -0.001 0.000 0.294 144 S C 1.452 175.905 174.600 -0.244 0.000 1.279 144 S CA -0.150 57.755 58.200 -0.491 0.000 1.069 144 S CB 0.212 63.010 63.200 -0.670 0.000 0.828 144 S HN 0.271 nan 8.310 nan 0.000 0.497 145 K N 3.343 123.618 120.400 -0.209 0.000 2.362 145 K HA -0.061 4.258 4.320 -0.001 0.000 0.200 145 K C 0.275 176.555 176.600 -0.532 0.000 1.046 145 K CA 1.162 57.191 56.287 -0.430 0.000 0.952 145 K CB -0.049 32.092 32.500 -0.600 0.000 0.753 145 K HN 0.832 nan 8.250 nan 0.000 0.466 146 Y N -0.664 119.652 120.300 0.026 0.000 2.457 146 Y HA 0.129 4.678 4.550 -0.001 0.000 0.263 146 Y C 0.741 176.731 175.900 0.150 0.000 1.164 146 Y CA 0.081 58.256 58.100 0.125 0.000 1.274 146 Y CB 0.984 39.566 38.460 0.204 0.000 1.097 146 Y HN -0.137 nan 8.280 nan 0.000 0.523 147 T N -0.750 113.855 114.554 0.086 0.000 2.840 147 T HA 0.226 4.576 4.350 -0.001 0.000 0.317 147 T C 0.285 174.869 174.700 -0.193 0.000 1.401 147 T CA -0.794 61.291 62.100 -0.025 0.000 1.028 147 T CB 1.285 70.220 68.868 0.111 0.000 1.317 147 T HN 0.222 nan 8.240 nan 0.000 0.495 148 K N 1.109 121.283 120.400 -0.377 0.000 2.365 148 K HA 0.067 4.386 4.320 -0.001 0.000 0.197 148 K C -0.246 176.150 176.600 -0.339 0.000 1.042 148 K CA 0.591 56.640 56.287 -0.396 0.000 0.987 148 K CB -0.168 32.064 32.500 -0.446 0.000 0.779 148 K HN 0.500 nan 8.250 nan 0.000 0.484 149 Y N 3.405 123.687 120.300 -0.031 0.000 2.724 149 Y HA 0.129 4.678 4.550 -0.001 0.000 0.354 149 Y C 0.529 176.344 175.900 -0.141 0.000 1.270 149 Y CA -0.310 57.800 58.100 0.018 0.000 1.902 149 Y CB -0.716 37.791 38.460 0.079 0.000 1.981 149 Y HN 0.158 nan 8.280 nan 0.000 0.428 150 T N -4.408 110.060 114.554 -0.144 0.000 2.831 150 T HA 0.396 4.746 4.350 -0.001 0.000 0.287 150 T C 1.013 175.459 174.700 -0.423 0.000 1.070 150 T CA -0.309 61.470 62.100 -0.535 0.000 1.010 150 T CB 0.918 69.481 68.868 -0.508 0.000 1.264 150 T HN 0.062 nan 8.240 nan 0.000 0.532 151 V N -0.566 118.993 119.914 -0.592 0.000 2.594 151 V HA 0.111 4.230 4.120 -0.001 0.000 0.253 151 V C 2.962 179.038 176.094 -0.031 0.000 1.069 151 V CA 1.686 63.839 62.300 -0.245 0.000 1.082 151 V CB -2.063 29.652 31.823 -0.180 0.000 0.680 151 V HN 1.031 nan 8.190 nan 0.000 0.469 152 A N 0.965 123.731 122.820 -0.090 0.000 2.019 152 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 152 A C 1.641 179.221 177.584 -0.006 0.000 1.164 152 A CA 1.810 53.824 52.037 -0.039 0.000 0.644 152 A CB -0.698 18.256 19.000 -0.075 0.000 0.805 152 A HN 0.621 nan 8.150 nan 0.000 0.449 153 N N 0.726 119.427 118.700 0.000 0.000 2.558 153 N HA 0.112 4.852 4.740 -0.001 0.000 0.281 153 N C -0.223 175.332 175.510 0.075 0.000 1.219 153 N CA 0.744 53.808 53.050 0.024 0.000 0.942 153 N CB 0.332 38.818 38.487 -0.002 0.000 1.241 153 N HN 0.637 nan 8.380 nan 0.000 0.511 154 T N -4.257 110.369 114.554 0.120 0.000 2.907 154 T HA 0.451 4.800 4.350 -0.001 0.000 0.290 154 T C -2.097 172.701 174.700 0.164 0.000 1.066 154 T CA -1.809 60.397 62.100 0.176 0.000 1.012 154 T CB 2.414 71.488 68.868 0.344 0.000 1.184 154 T HN -0.325 nan 8.240 nan 0.000 0.522 155 P HA -0.076 nan 4.420 nan 0.000 0.217 155 P C 0.828 178.212 177.300 0.140 0.000 1.148 155 P CA 0.948 64.116 63.100 0.113 0.000 0.828 155 P CB -0.122 31.631 31.700 0.088 0.000 0.783 156 Y N 0.394 120.747 120.300 0.088 0.000 2.337 156 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 156 Y C 1.611 177.561 175.900 0.083 0.000 1.123 156 Y CA 1.423 59.562 58.100 0.065 0.000 1.201 156 Y CB -0.098 38.381 38.460 0.032 0.000 1.011 156 Y HN -0.186 nan 8.280 nan 0.000 0.545 157 K N -1.166 119.345 120.400 0.186 0.000 3.599 157 K HA -0.316 4.004 4.320 -0.001 0.000 0.317 157 K C 0.451 177.089 176.600 0.062 0.000 0.781 157 K CA 1.798 58.130 56.287 0.074 0.000 1.375 157 K CB -1.161 31.337 32.500 -0.004 0.000 1.412 157 K HN 0.269 nan 8.250 nan 0.000 0.455 158 R N 1.625 122.156 120.500 0.051 0.000 2.679 158 R HA 0.058 4.398 4.340 -0.001 0.000 0.269 158 R C 0.197 176.574 176.300 0.128 0.000 1.076 158 R CA -0.262 55.871 56.100 0.056 0.000 1.160 158 R CB 0.256 30.562 30.300 0.011 0.000 1.054 158 R HN 0.062 nan 8.270 nan 0.000 0.507 159 D N 3.027 123.497 120.400 0.116 0.000 2.498 159 D HA -0.001 4.638 4.640 -0.001 0.000 0.229 159 D C 1.278 177.662 176.300 0.141 0.000 1.188 159 D CA -0.104 53.980 54.000 0.140 0.000 1.028 159 D CB 0.202 41.117 40.800 0.191 0.000 1.087 159 D HN 0.364 nan 8.370 nan 0.000 0.510 160 I N 2.598 123.223 120.570 0.092 0.000 2.151 160 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 160 I C 2.187 178.359 176.117 0.091 0.000 1.080 160 I CA 0.718 62.032 61.300 0.024 0.000 1.339 160 I CB -0.845 37.137 38.000 -0.030 0.000 1.039 160 I HN 0.395 nan 8.210 nan 0.000 0.409 161 L N 1.526 122.783 121.223 0.057 0.000 2.012 161 L HA -0.121 4.219 4.340 -0.001 0.000 0.210 161 L C 2.493 179.312 176.870 -0.085 0.000 1.073 161 L CA 2.415 57.222 54.840 -0.054 0.000 0.748 161 L CB -1.263 40.658 42.059 -0.230 0.000 0.891 161 L HN 0.230 nan 8.230 nan 0.000 0.431 162 G N -1.457 107.349 108.800 0.009 0.000 2.422 162 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.218 162 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.218 162 G C 1.423 176.432 174.900 0.181 0.000 1.146 162 G CA 0.750 45.967 45.100 0.196 0.000 0.769 162 G HN 0.551 nan 8.290 nan 0.000 0.547 163 E N -0.015 120.289 120.200 0.173 0.000 2.110 163 E HA -0.023 4.326 4.350 -0.001 0.000 0.193 163 E C 2.528 179.197 176.600 0.115 0.000 0.988 163 E CA 0.473 56.972 56.400 0.165 0.000 0.804 163 E CB -0.134 29.718 29.700 0.254 0.000 0.745 163 E HN 0.408 nan 8.360 nan 0.000 0.458 164 L N 0.363 121.674 121.223 0.147 0.000 2.131 164 L HA -0.114 4.226 4.340 -0.001 0.000 0.206 164 L C 2.452 179.419 176.870 0.161 0.000 1.087 164 L CA 0.343 55.238 54.840 0.092 0.000 0.767 164 L CB -0.274 41.957 42.059 0.287 0.000 0.917 164 L HN 0.010 nan 8.230 nan 0.000 0.441 165 V N 0.352 120.393 119.914 0.211 0.000 2.233 165 V HA -0.344 3.775 4.120 -0.001 0.000 0.247 165 V C 2.624 178.829 176.094 0.185 0.000 1.050 165 V CA 2.115 64.557 62.300 0.237 0.000 1.010 165 V CB -0.503 31.441 31.823 0.202 0.000 0.637 165 V HN 0.375 nan 8.190 nan 0.000 0.444 166 K N 0.895 121.381 120.400 0.143 0.000 2.015 166 K HA -0.224 4.096 4.320 -0.001 0.000 0.216 166 K C 2.063 178.695 176.600 0.053 0.000 1.052 166 K CA 2.277 58.624 56.287 0.100 0.000 0.937 166 K CB -1.043 31.511 32.500 0.090 0.000 0.719 166 K HN 0.416 nan 8.250 nan 0.000 0.446 167 A N -0.643 122.170 122.820 -0.012 0.000 1.877 167 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 167 A C 2.211 179.748 177.584 -0.079 0.000 1.186 167 A CA 1.745 53.720 52.037 -0.102 0.000 0.620 167 A CB -1.002 17.857 19.000 -0.235 0.000 0.822 167 A HN 0.437 nan 8.150 nan 0.000 0.443 168 Y N 0.693 121.037 120.300 0.072 0.000 2.145 168 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 168 Y C 2.490 178.411 175.900 0.036 0.000 1.145 168 Y CA 1.453 59.587 58.100 0.056 0.000 1.148 168 Y CB -0.722 37.781 38.460 0.071 0.000 0.981 168 Y HN 0.312 nan 8.280 nan 0.000 0.507 169 N N 0.253 119.069 118.700 0.194 0.000 2.069 169 N HA -0.170 4.570 4.740 -0.001 0.000 0.191 169 N C 1.343 176.898 175.510 0.076 0.000 1.031 169 N CA 1.629 54.748 53.050 0.116 0.000 0.852 169 N CB -0.629 37.919 38.487 0.102 0.000 1.018 169 N HN 0.307 nan 8.380 nan 0.000 0.423 170 D N 0.878 121.315 120.400 0.060 0.000 2.228 170 D HA -0.118 4.521 4.640 -0.001 0.000 0.203 170 D C 1.027 177.345 176.300 0.030 0.000 0.988 170 D CA 0.839 54.860 54.000 0.034 0.000 0.864 170 D CB -0.082 40.729 40.800 0.017 0.000 0.928 170 D HN 0.361 nan 8.370 nan 0.000 0.469 171 E N -0.464 119.763 120.200 0.045 0.000 2.476 171 E HA 0.159 4.509 4.350 -0.001 0.000 0.191 171 E C 1.170 177.789 176.600 0.031 0.000 1.064 171 E CA 0.297 56.719 56.400 0.038 0.000 0.866 171 E CB 0.352 30.086 29.700 0.058 0.000 0.952 171 E HN 0.266 nan 8.360 nan 0.000 0.492 172 G N 1.950 110.771 108.800 0.035 0.000 2.176 172 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.252 172 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.252 172 G C 0.212 175.123 174.900 0.018 0.000 1.024 172 G CA 0.191 45.302 45.100 0.018 0.000 0.755 172 G HN 0.271 nan 8.290 nan 0.000 0.507 173 I N 0.823 121.425 120.570 0.053 0.000 2.377 173 I HA 0.306 4.475 4.170 -0.001 0.000 0.293 173 I C -0.265 175.873 176.117 0.036 0.000 0.987 173 I CA -0.997 60.326 61.300 0.038 0.000 1.185 173 I CB 1.239 39.283 38.000 0.074 0.000 1.341 173 I HN -0.081 nan 8.210 nan 0.000 0.455 174 D N 5.184 125.583 120.400 -0.001 0.000 2.339 174 D HA 0.279 4.919 4.640 -0.001 0.000 0.245 174 D C -0.420 175.858 176.300 -0.038 0.000 1.115 174 D CA -0.000 54.000 54.000 0.000 0.000 0.917 174 D CB 1.935 42.734 40.800 -0.002 0.000 1.192 174 D HN 0.022 nan 8.370 nan 0.000 0.428 175 V N 2.401 122.317 119.914 0.003 0.000 2.448 175 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 175 V C -0.194 175.908 176.094 0.015 0.000 1.025 175 V CA -0.618 61.671 62.300 -0.018 0.000 0.859 175 V CB 1.333 33.190 31.823 0.055 0.000 0.988 175 V HN 0.470 nan 8.190 nan 0.000 0.431 176 H N 4.328 123.312 119.070 -0.143 0.000 2.492 176 H HA 0.510 5.065 4.556 -0.001 0.000 0.345 176 H C -1.308 174.022 175.328 0.004 0.000 1.136 176 H CA -0.861 55.088 56.048 -0.165 0.000 1.202 176 H CB 1.977 31.726 29.762 -0.020 0.000 1.524 176 H HN 0.416 nan 8.280 nan 0.000 0.506 177 F N 2.505 122.354 119.950 -0.168 0.000 2.361 177 F HA 0.088 4.615 4.527 -0.001 0.000 0.364 177 F C 0.041 175.867 175.800 0.042 0.000 1.120 177 F CA -1.243 56.643 58.000 -0.190 0.000 1.102 177 F CB -0.153 38.493 39.000 -0.590 0.000 1.183 177 F HN 0.474 nan 8.300 nan 0.000 0.476 178 Y N 4.670 125.136 120.300 0.276 0.000 2.425 178 Y HA 0.379 4.928 4.550 -0.001 0.000 0.331 178 Y C -1.368 174.708 175.900 0.293 0.000 1.157 178 Y CA -0.370 57.957 58.100 0.378 0.000 1.372 178 Y CB 0.647 39.367 38.460 0.434 0.000 1.253 178 Y HN 0.461 nan 8.280 nan 0.000 0.536 179 F N 5.613 125.457 119.950 -0.176 0.000 2.585 179 F HA 0.319 4.846 4.527 -0.001 0.000 0.319 179 F C -1.027 174.623 175.800 -0.251 0.000 1.165 179 F CA -0.670 57.262 58.000 -0.113 0.000 0.949 179 F CB 1.471 40.365 39.000 -0.177 0.000 1.218 179 F HN 0.436 nan 8.300 nan 0.000 0.453 180 S N 4.784 120.197 115.700 -0.479 0.000 2.439 180 S HA 0.355 4.824 4.470 -0.001 0.000 0.282 180 S C 0.772 175.193 174.600 -0.298 0.000 1.170 180 S CA -0.564 57.440 58.200 -0.326 0.000 1.054 180 S CB 0.957 64.010 63.200 -0.245 0.000 0.956 180 S HN 0.588 nan 8.310 nan 0.000 0.490 181 V N 6.421 126.373 119.914 0.063 0.000 2.237 181 V HA -0.103 4.017 4.120 -0.001 0.000 0.245 181 V C 1.781 177.889 176.094 0.023 0.000 1.046 181 V CA 1.502 63.940 62.300 0.230 0.000 1.007 181 V CB -0.535 31.444 31.823 0.261 0.000 0.638 181 V HN 0.927 nan 8.190 nan 0.000 0.445 182 M N 1.911 121.277 119.600 -0.390 0.000 2.336 182 M HA -0.053 4.426 4.480 -0.001 0.000 0.371 182 M C -0.491 175.296 176.300 -0.855 0.000 1.542 182 M CA 0.893 55.556 55.300 -1.063 0.000 0.959 182 M CB -0.108 31.803 32.600 -1.150 0.000 2.033 182 M HN 0.276 nan 8.290 nan 0.000 0.472 183 D N 5.865 125.747 120.400 -0.863 0.000 2.421 183 D HA 0.135 4.774 4.640 -0.001 0.000 0.254 183 D C -0.238 175.928 176.300 -0.223 0.000 1.238 183 D CA -0.314 53.499 54.000 -0.311 0.000 0.919 183 D CB 0.508 41.481 40.800 0.288 0.000 1.152 183 D HN 0.723 nan 8.370 nan 0.000 0.552 184 W N 2.245 123.402 121.300 -0.238 0.000 2.961 184 W HA -0.025 4.634 4.660 -0.001 0.000 0.240 184 W C 1.861 178.323 176.519 -0.096 0.000 1.305 184 W CA 0.306 57.548 57.345 -0.172 0.000 1.465 184 W CB -0.989 28.348 29.460 -0.205 0.000 1.135 184 W HN 0.444 nan 8.180 nan 0.000 0.688 185 S N -1.012 114.765 115.700 0.129 0.000 2.535 185 S HA 0.049 4.519 4.470 -0.001 0.000 0.214 185 S C 0.492 175.166 174.600 0.122 0.000 0.980 185 S CA -0.088 58.141 58.200 0.048 0.000 0.907 185 S CB -0.094 63.092 63.200 -0.024 0.000 0.790 185 S HN 0.066 nan 8.310 nan 0.000 0.510 186 N N 2.125 120.907 118.700 0.136 0.000 2.417 186 N HA 0.370 5.109 4.740 -0.001 0.000 0.274 186 N C -2.232 173.352 175.510 0.125 0.000 0.987 186 N CA -1.892 51.223 53.050 0.108 0.000 0.912 186 N CB 2.258 40.828 38.487 0.138 0.000 1.177 186 N HN 0.003 nan 8.380 nan 0.000 0.490 187 P HA 0.002 nan 4.420 nan 0.000 0.226 187 P C 0.133 177.487 177.300 0.091 0.000 1.153 187 P CA 0.814 63.966 63.100 0.086 0.000 0.777 187 P CB 0.602 32.340 31.700 0.063 0.000 0.794 188 D N -1.554 118.919 120.400 0.121 0.000 2.347 188 D HA -0.060 4.580 4.640 -0.001 0.000 0.213 188 D C 0.596 176.954 176.300 0.097 0.000 0.985 188 D CA 0.150 54.233 54.000 0.139 0.000 0.879 188 D CB -0.501 40.410 40.800 0.184 0.000 0.919 188 D HN 0.213 nan 8.370 nan 0.000 0.526 189 Y N 2.419 122.608 120.300 -0.186 0.000 2.610 189 Y HA 0.062 4.612 4.550 -0.001 0.000 0.332 189 Y C 0.356 176.100 175.900 -0.261 0.000 1.201 189 Y CA 0.141 57.889 58.100 -0.587 0.000 1.465 189 Y CB 0.371 38.351 38.460 -0.801 0.000 1.283 189 Y HN -0.298 nan 8.280 nan 0.000 0.563 190 R N 4.980 124.867 120.500 -1.023 0.000 2.750 190 R HA 0.155 4.494 4.340 -0.001 0.000 0.281 190 R C -0.424 175.095 176.300 -1.303 0.000 0.972 190 R CA -0.731 54.860 56.100 -0.849 0.000 0.912 190 R CB 1.010 31.003 30.300 -0.513 0.000 1.187 190 R HN 0.863 nan 8.270 nan 0.000 0.464 191 Y N -0.557 119.398 120.300 -0.574 0.000 2.448 191 Y HA 0.091 4.641 4.550 -0.001 0.000 0.289 191 Y C 0.625 176.311 175.900 -0.358 0.000 1.114 191 Y CA 0.768 58.656 58.100 -0.353 0.000 1.235 191 Y CB 0.638 39.046 38.460 -0.087 0.000 1.045 191 Y HN 0.425 nan 8.280 nan 0.000 0.554 192 D N -1.491 118.754 120.400 -0.258 0.000 2.599 192 D HA 0.288 4.928 4.640 -0.001 0.000 0.252 192 D C -1.549 174.570 176.300 -0.301 0.000 1.232 192 D CA -0.473 53.379 54.000 -0.247 0.000 0.819 192 D CB 1.912 42.653 40.800 -0.098 0.000 1.401 192 D HN -0.296 nan 8.370 nan 0.000 0.429 193 I N 3.127 123.547 120.570 -0.249 0.000 2.361 193 I HA 0.234 4.404 4.170 -0.001 0.000 0.282 193 I C 1.179 177.239 176.117 -0.094 0.000 1.075 193 I CA -0.241 60.952 61.300 -0.178 0.000 1.205 193 I CB 0.696 38.606 38.000 -0.151 0.000 1.406 193 I HN 0.251 nan 8.210 nan 0.000 0.481 194 K N 2.246 122.601 120.400 -0.075 0.000 2.354 194 K HA 0.156 4.476 4.320 -0.001 0.000 0.194 194 K C 0.740 177.322 176.600 -0.030 0.000 1.045 194 K CA 0.259 56.519 56.287 -0.045 0.000 1.026 194 K CB 0.816 33.293 32.500 -0.039 0.000 0.866 194 K HN 0.602 nan 8.250 nan 0.000 0.530 195 S N -0.146 115.536 115.700 -0.030 0.000 2.704 195 S HA 0.329 4.799 4.470 -0.001 0.000 0.296 195 S C 0.568 175.163 174.600 -0.009 0.000 1.138 195 S CA -0.799 57.391 58.200 -0.016 0.000 0.875 195 S CB 2.359 65.552 63.200 -0.012 0.000 1.151 195 S HN -0.083 nan 8.310 nan 0.000 0.500 196 K N 0.505 120.904 120.400 -0.002 0.000 2.147 196 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 196 K C 1.840 178.447 176.600 0.012 0.000 1.049 196 K CA 1.545 57.836 56.287 0.006 0.000 0.936 196 K CB -0.304 32.199 32.500 0.004 0.000 0.722 196 K HN 0.602 nan 8.250 nan 0.000 0.446 197 E N 1.109 121.314 120.200 0.008 0.000 2.051 197 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 197 E C 1.361 177.971 176.600 0.018 0.000 0.991 197 E CA 1.477 57.885 56.400 0.013 0.000 0.799 197 E CB -0.255 29.450 29.700 0.008 0.000 0.748 197 E HN 0.341 nan 8.360 nan 0.000 0.449 198 D N -0.133 120.268 120.400 0.002 0.000 2.116 198 D HA -0.150 4.489 4.640 -0.001 0.000 0.193 198 D C 1.982 178.303 176.300 0.036 0.000 0.998 198 D CA 1.598 55.591 54.000 -0.011 0.000 0.836 198 D CB -0.596 40.165 40.800 -0.065 0.000 0.951 198 D HN 0.108 nan 8.370 nan 0.000 0.449 199 S N -0.468 115.254 115.700 0.037 0.000 2.400 199 S HA -0.114 4.356 4.470 -0.001 0.000 0.232 199 S C 1.911 176.579 174.600 0.113 0.000 1.025 199 S CA 0.569 58.821 58.200 0.087 0.000 0.993 199 S CB -0.099 63.133 63.200 0.054 0.000 0.808 199 S HN 0.107 nan 8.310 nan 0.000 0.478 200 I N 1.548 122.163 120.570 0.075 0.000 2.277 200 I HA 0.018 4.187 4.170 -0.001 0.000 0.243 200 I C 2.855 179.021 176.117 0.082 0.000 1.094 200 I CA 1.195 62.534 61.300 0.066 0.000 1.393 200 I CB -1.716 36.309 38.000 0.041 0.000 1.078 200 I HN 0.398 nan 8.210 nan 0.000 0.417 201 A N 0.458 123.330 122.820 0.087 0.000 1.902 201 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 201 A C 2.234 179.911 177.584 0.155 0.000 1.181 201 A CA 1.403 53.500 52.037 0.099 0.000 0.623 201 A CB -1.063 17.983 19.000 0.078 0.000 0.818 201 A HN 0.348 nan 8.150 nan 0.000 0.443 202 F N 0.657 120.597 119.950 -0.017 0.000 2.216 202 F HA -0.093 4.434 4.527 -0.001 0.000 0.300 202 F C 2.729 178.560 175.800 0.052 0.000 1.085 202 F CA 1.243 59.228 58.000 -0.025 0.000 1.326 202 F CB -0.472 38.450 39.000 -0.129 0.000 1.027 202 F HN 0.225 nan 8.300 nan 0.000 0.497 203 S N -0.119 115.624 115.700 0.072 0.000 2.359 203 S HA -0.220 4.250 4.470 -0.001 0.000 0.224 203 S C 2.224 176.813 174.600 -0.018 0.000 1.035 203 S CA 1.511 59.724 58.200 0.022 0.000 1.018 203 S CB -0.177 63.069 63.200 0.076 0.000 0.876 203 S HN 0.381 nan 8.310 nan 0.000 0.448 204 R N -0.635 119.881 120.500 0.027 0.000 2.081 204 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 204 R C 2.057 178.378 176.300 0.036 0.000 1.131 204 R CA 1.731 57.853 56.100 0.037 0.000 0.960 204 R CB -0.519 29.815 30.300 0.058 0.000 0.856 204 R HN 0.489 nan 8.270 nan 0.000 0.436 205 F N 1.176 121.057 119.950 -0.114 0.000 2.134 205 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 205 F C 1.706 177.396 175.800 -0.182 0.000 1.097 205 F CA 1.424 59.364 58.000 -0.099 0.000 1.264 205 F CB -0.047 38.831 39.000 -0.203 0.000 1.001 205 F HN -0.075 nan 8.300 nan 0.000 0.479 206 L N -0.168 120.795 121.223 -0.433 0.000 2.217 206 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 206 L C 2.385 179.090 176.870 -0.275 0.000 1.107 206 L CA 1.457 55.923 54.840 -0.623 0.000 0.783 206 L CB -0.648 40.903 42.059 -0.847 0.000 0.919 206 L HN 0.250 nan 8.230 nan 0.000 0.442 207 E N 0.416 120.534 120.200 -0.137 0.000 2.112 207 E HA -0.236 4.114 4.350 -0.001 0.000 0.190 207 E C 2.143 178.678 176.600 -0.109 0.000 0.979 207 E CA 0.853 57.223 56.400 -0.050 0.000 0.814 207 E CB -0.047 29.651 29.700 -0.002 0.000 0.762 207 E HN 0.414 nan 8.360 nan 0.000 0.460 208 F N 1.204 120.992 119.950 -0.271 0.000 2.186 208 F HA -0.108 4.418 4.527 -0.001 0.000 0.299 208 F C 2.058 177.664 175.800 -0.323 0.000 1.090 208 F CA 1.757 59.583 58.000 -0.291 0.000 1.307 208 F CB -0.627 38.227 39.000 -0.243 0.000 1.019 208 F HN -0.091 nan 8.300 nan 0.000 0.489 209 T N 0.614 114.723 114.554 -0.740 0.000 2.708 209 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 209 T C 1.405 175.899 174.700 -0.343 0.000 1.037 209 T CA 1.800 63.537 62.100 -0.605 0.000 1.146 209 T CB -0.486 68.111 68.868 -0.451 0.000 0.865 209 T HN 0.290 nan 8.240 nan 0.000 0.435 210 D N 1.127 121.425 120.400 -0.170 0.000 2.149 210 D HA -0.082 4.558 4.640 -0.001 0.000 0.198 210 D C 2.164 178.303 176.300 -0.268 0.000 0.990 210 D CA 0.798 54.722 54.000 -0.127 0.000 0.839 210 D CB -0.460 40.370 40.800 0.051 0.000 0.948 210 D HN 0.246 nan 8.370 nan 0.000 0.460 211 N N 0.663 119.117 118.700 -0.410 0.000 2.120 211 N HA -0.125 4.614 4.740 -0.001 0.000 0.188 211 N C 1.817 177.003 175.510 -0.540 0.000 1.024 211 N CA 0.717 53.367 53.050 -0.667 0.000 0.852 211 N CB -0.279 37.434 38.487 -1.289 0.000 1.003 211 N HN 0.386 nan 8.380 nan 0.000 0.424 212 Q N 0.232 119.769 119.800 -0.438 0.000 2.124 212 Q HA 0.008 4.348 4.340 -0.001 0.000 0.202 212 Q C 2.141 178.111 176.000 -0.050 0.000 0.977 212 Q CA 0.758 56.561 55.803 0.000 0.000 0.850 212 Q CB -0.003 28.801 28.738 0.110 0.000 0.901 212 Q HN 0.360 nan 8.270 nan 0.000 0.429 213 L N 0.192 121.237 121.223 -0.297 0.000 2.072 213 L HA -0.176 4.163 4.340 -0.001 0.000 0.205 213 L C 2.242 178.977 176.870 -0.224 0.000 1.079 213 L CA 1.144 55.755 54.840 -0.382 0.000 0.752 213 L CB -0.262 41.490 42.059 -0.510 0.000 0.906 213 L HN 0.103 nan 8.230 nan 0.000 0.436 214 K N -0.073 120.219 120.400 -0.180 0.000 2.097 214 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 214 K C 2.021 178.620 176.600 -0.001 0.000 1.049 214 K CA 1.417 57.645 56.287 -0.098 0.000 0.933 214 K CB -0.070 32.379 32.500 -0.085 0.000 0.717 214 K HN 0.280 nan 8.250 nan 0.000 0.442 215 E N 1.133 121.368 120.200 0.059 0.000 2.051 215 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 215 E C 1.985 178.635 176.600 0.083 0.000 0.991 215 E CA 0.970 57.468 56.400 0.165 0.000 0.799 215 E CB 0.018 29.961 29.700 0.405 0.000 0.748 215 E HN 0.203 nan 8.360 nan 0.000 0.449 216 L N 0.277 121.511 121.223 0.020 0.000 2.017 216 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 216 L C 2.668 179.731 176.870 0.322 0.000 1.073 216 L CA 1.164 56.045 54.840 0.070 0.000 0.745 216 L CB -0.453 41.609 42.059 0.006 0.000 0.894 216 L HN 0.233 nan 8.230 nan 0.000 0.432 217 A N -0.247 122.736 122.820 0.271 0.000 1.930 217 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 217 A C 2.394 180.052 177.584 0.122 0.000 1.175 217 A CA 2.129 54.318 52.037 0.254 0.000 0.627 217 A CB -0.748 18.321 19.000 0.115 0.000 0.815 217 A HN 0.530 nan 8.150 nan 0.000 0.443 218 T N -3.708 110.880 114.554 0.057 0.000 3.044 218 T HA 0.064 4.414 4.350 -0.001 0.000 0.255 218 T C 1.946 176.617 174.700 -0.048 0.000 1.073 218 T CA 0.776 62.884 62.100 0.013 0.000 1.125 218 T CB -0.204 68.668 68.868 0.007 0.000 0.908 218 T HN 0.392 nan 8.240 nan 0.000 0.480 219 R N -0.259 120.160 120.500 -0.135 0.000 2.115 219 R HA 0.058 4.397 4.340 -0.001 0.000 0.230 219 R C -0.152 175.794 176.300 -0.590 0.000 1.111 219 R CA 0.950 56.778 56.100 -0.453 0.000 0.976 219 R CB 0.028 29.854 30.300 -0.791 0.000 0.870 219 R HN 0.491 nan 8.270 nan 0.000 0.445 220 Y N -0.652 119.719 120.300 0.117 0.000 2.511 220 Y HA 0.274 4.823 4.550 -0.001 0.000 0.356 220 Y C -1.883 174.056 175.900 0.065 0.000 1.002 220 Y CA -2.488 55.695 58.100 0.139 0.000 1.127 220 Y CB 1.345 39.988 38.460 0.305 0.000 1.137 220 Y HN 0.030 nan 8.280 nan 0.000 0.652 221 P HA -0.110 nan 4.420 nan 0.000 0.230 221 P C 1.380 178.702 177.300 0.036 0.000 1.158 221 P CA 1.273 64.413 63.100 0.067 0.000 0.769 221 P CB 0.080 31.806 31.700 0.043 0.000 0.807 222 T N -3.307 111.273 114.554 0.044 0.000 3.118 222 T HA 0.014 4.364 4.350 -0.001 0.000 0.260 222 T C 0.902 175.553 174.700 -0.083 0.000 1.139 222 T CA -0.200 61.903 62.100 0.005 0.000 1.085 222 T CB -1.092 67.800 68.868 0.040 0.000 0.934 222 T HN -0.075 nan 8.240 nan 0.000 0.518 223 V N 2.226 122.015 119.914 -0.208 0.000 2.720 223 V HA 0.120 4.239 4.120 -0.001 0.000 0.307 223 V C 0.817 176.736 176.094 -0.290 0.000 1.071 223 V CA 0.309 62.305 62.300 -0.506 0.000 1.199 223 V CB 0.514 31.722 31.823 -1.024 0.000 0.900 223 V HN 0.335 nan 8.190 nan 0.000 0.494 224 K N 3.755 124.001 120.400 -0.255 0.000 2.360 224 K HA 0.314 4.633 4.320 -0.001 0.000 0.196 224 K C -0.105 176.358 176.600 -0.228 0.000 1.049 224 K CA 0.412 56.614 56.287 -0.142 0.000 1.049 224 K CB 0.191 32.688 32.500 -0.005 0.000 0.881 224 K HN 0.916 nan 8.250 nan 0.000 0.542 225 D N -1.038 119.140 120.400 -0.370 0.000 2.769 225 D HA 0.292 4.931 4.640 -0.001 0.000 0.219 225 D C -1.652 174.505 176.300 -0.238 0.000 1.245 225 D CA -0.506 53.328 54.000 -0.278 0.000 0.801 225 D CB 0.912 41.253 40.800 -0.765 0.000 1.598 225 D HN -0.246 nan 8.370 nan 0.000 0.485 226 F N 2.586 122.533 119.950 -0.005 0.000 2.467 226 F HA 0.495 5.022 4.527 -0.001 0.000 0.336 226 F C -0.798 175.039 175.800 0.061 0.000 1.123 226 F CA -0.679 57.294 58.000 -0.045 0.000 0.964 226 F CB 1.554 40.420 39.000 -0.224 0.000 1.136 226 F HN 0.357 nan 8.300 nan 0.000 0.447 227 W N 6.350 127.659 121.300 0.015 0.000 2.338 227 W HA 0.568 5.228 4.660 -0.001 0.000 0.315 227 W C -1.502 174.956 176.519 -0.100 0.000 1.005 227 W CA -0.979 56.442 57.345 0.126 0.000 1.380 227 W CB 0.597 30.237 29.460 0.300 0.000 1.235 227 W HN 0.284 nan 8.180 nan 0.000 0.409 228 F N 4.615 124.498 119.950 -0.112 0.000 2.429 228 F HA 0.248 4.774 4.527 -0.001 0.000 0.348 228 F C 0.733 176.285 175.800 -0.413 0.000 1.109 228 F CA 0.460 58.360 58.000 -0.168 0.000 1.232 228 F CB 0.779 39.699 39.000 -0.133 0.000 1.157 228 F HN 0.192 nan 8.300 nan 0.000 0.564 229 D N -0.202 120.100 120.400 -0.163 0.000 2.559 229 D HA 0.471 5.110 4.640 -0.001 0.000 0.250 229 D C 0.040 176.244 176.300 -0.159 0.000 1.135 229 D CA -0.016 53.910 54.000 -0.123 0.000 0.955 229 D CB 1.877 42.625 40.800 -0.086 0.000 1.442 229 D HN 0.705 nan 8.370 nan 0.000 0.471 230 G N 0.716 109.292 108.800 -0.374 0.000 2.314 230 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.292 230 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.292 230 G C 0.481 174.872 174.900 -0.848 0.000 1.059 230 G CA 0.957 45.333 45.100 -1.207 0.000 0.982 230 G HN 0.779 nan 8.290 nan 0.000 0.505 231 T N -3.992 110.205 114.554 -0.596 0.000 3.200 231 T HA 0.321 4.670 4.350 -0.001 0.000 0.284 231 T C 1.382 175.994 174.700 -0.147 0.000 1.009 231 T CA 0.634 62.574 62.100 -0.267 0.000 0.907 231 T CB -0.381 68.417 68.868 -0.117 0.000 1.120 231 T HN 0.963 nan 8.240 nan 0.000 0.534 232 W N 0.615 121.945 121.300 0.049 0.000 2.737 232 W HA 0.454 5.114 4.660 -0.001 0.000 0.262 232 W C -0.289 176.264 176.519 0.056 0.000 1.282 232 W CA -0.667 56.710 57.345 0.053 0.000 1.386 232 W CB -0.444 29.072 29.460 0.092 0.000 1.099 232 W HN -0.061 nan 8.180 nan 0.000 0.621 233 D N 1.072 121.488 120.400 0.027 0.000 2.400 233 D HA 0.088 4.728 4.640 -0.001 0.000 0.238 233 D C 1.602 177.913 176.300 0.019 0.000 1.157 233 D CA 0.982 55.059 54.000 0.127 0.000 0.889 233 D CB 1.429 42.233 40.800 0.005 0.000 1.199 233 D HN 0.108 nan 8.370 nan 0.000 0.436 234 A N 1.854 124.685 122.820 0.018 0.000 1.940 234 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 234 A C 2.163 179.648 177.584 -0.165 0.000 1.176 234 A CA 2.266 54.278 52.037 -0.042 0.000 0.631 234 A CB -0.652 18.334 19.000 -0.024 0.000 0.814 234 A HN 0.625 nan 8.150 nan 0.000 0.446 235 S N 0.076 115.571 115.700 -0.342 0.000 2.368 235 S HA -0.219 4.250 4.470 -0.001 0.000 0.226 235 S C 1.745 176.088 174.600 -0.429 0.000 1.044 235 S CA 1.849 59.646 58.200 -0.672 0.000 1.062 235 S CB -1.320 61.059 63.200 -1.368 0.000 0.931 235 S HN 0.362 nan 8.310 nan 0.000 0.440 236 V N 2.522 122.297 119.914 -0.233 0.000 2.343 236 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 236 V C 2.715 178.790 176.094 -0.032 0.000 1.051 236 V CA 2.096 64.376 62.300 -0.033 0.000 1.036 236 V CB -0.871 30.944 31.823 -0.013 0.000 0.654 236 V HN 0.473 nan 8.190 nan 0.000 0.451 237 K N 0.182 120.558 120.400 -0.039 0.000 2.103 237 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 237 K C 2.094 178.693 176.600 -0.001 0.000 1.048 237 K CA 1.451 57.731 56.287 -0.011 0.000 0.930 237 K CB -0.196 32.308 32.500 0.007 0.000 0.716 237 K HN 0.417 nan 8.250 nan 0.000 0.444 238 K N 0.324 120.714 120.400 -0.018 0.000 2.486 238 K HA -0.014 4.305 4.320 -0.001 0.000 0.194 238 K C 0.048 176.703 176.600 0.092 0.000 1.033 238 K CA 0.524 56.825 56.287 0.023 0.000 1.004 238 K CB 0.091 32.583 32.500 -0.013 0.000 0.798 238 K HN 0.135 nan 8.250 nan 0.000 0.495 239 N N -0.059 118.676 118.700 0.058 0.000 2.806 239 N HA 0.077 4.817 4.740 -0.001 0.000 0.315 239 N C 0.651 176.017 175.510 -0.239 0.000 1.738 239 N CA -0.302 52.766 53.050 0.030 0.000 0.993 239 N CB 1.358 39.892 38.487 0.078 0.000 1.324 239 N HN 0.086 nan 8.380 nan 0.000 0.493 240 G N 0.518 109.248 108.800 -0.116 0.000 2.422 240 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 240 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 240 G C 1.308 175.954 174.900 -0.422 0.000 1.140 240 G CA 0.270 45.263 45.100 -0.177 0.000 0.775 240 G HN 0.638 nan 8.290 nan 0.000 0.545 241 W N 0.138 121.058 121.300 -0.632 0.000 2.321 241 W HA -0.163 4.496 4.660 -0.001 0.000 0.306 241 W C 1.990 178.277 176.519 -0.387 0.000 1.217 241 W CA 0.814 57.493 57.345 -1.109 0.000 1.257 241 W CB -1.227 27.675 29.460 -0.929 0.000 1.145 241 W HN 0.299 nan 8.180 nan 0.000 0.509 242 W N 3.725 123.934 121.300 -1.817 0.000 2.358 242 W HA -0.216 4.444 4.660 -0.001 0.000 0.303 242 W C 3.084 179.189 176.519 -0.690 0.000 1.208 242 W CA 3.803 60.249 57.345 -1.498 0.000 1.274 242 W CB -0.605 27.878 29.460 -1.629 0.000 1.138 242 W HN 0.009 nan 8.180 nan 0.000 0.515 243 T N -1.049 113.150 114.554 -0.592 0.000 2.720 243 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 243 T C 1.919 176.215 174.700 -0.673 0.000 1.037 243 T CA 2.117 63.794 62.100 -0.705 0.000 1.144 243 T CB -1.034 67.604 68.868 -0.383 0.000 0.864 243 T HN 0.167 nan 8.240 nan 0.000 0.444 244 A N 1.420 123.983 122.820 -0.429 0.000 1.933 244 A HA -0.076 4.243 4.320 -0.001 0.000 0.218 244 A C 2.201 179.606 177.584 -0.298 0.000 1.175 244 A CA 2.096 53.978 52.037 -0.258 0.000 0.628 244 A CB -1.211 17.798 19.000 0.015 0.000 0.814 244 A HN 0.913 nan 8.150 nan 0.000 0.444 245 H N -0.277 118.521 119.070 -0.453 0.000 2.363 245 H HA 0.176 4.731 4.556 -0.001 0.000 0.301 245 H C 1.996 176.969 175.328 -0.591 0.000 1.074 245 H CA 1.742 57.547 56.048 -0.405 0.000 1.354 245 H CB -0.346 29.245 29.762 -0.284 0.000 1.397 245 H HN 0.320 nan 8.280 nan 0.000 0.516 246 A N 0.795 122.787 122.820 -1.379 0.000 1.902 246 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 246 A C 2.402 179.460 177.584 -0.876 0.000 1.181 246 A CA 1.807 53.011 52.037 -1.389 0.000 0.623 246 A CB -0.792 17.121 19.000 -1.812 0.000 0.818 246 A HN 0.741 nan 8.150 nan 0.000 0.443 247 E N -0.875 118.902 120.200 -0.704 0.000 2.031 247 E HA -0.304 4.045 4.350 -0.001 0.000 0.193 247 E C 2.202 178.593 176.600 -0.349 0.000 0.994 247 E CA 1.607 57.739 56.400 -0.447 0.000 0.800 247 E CB -0.195 29.290 29.700 -0.357 0.000 0.752 247 E HN 0.556 nan 8.360 nan 0.000 0.447 248 Q N 0.599 120.205 119.800 -0.322 0.000 2.084 248 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 248 Q C 2.145 178.005 176.000 -0.234 0.000 0.978 248 Q CA 2.004 57.678 55.803 -0.214 0.000 0.844 248 Q CB -0.354 28.307 28.738 -0.128 0.000 0.898 248 Q HN 0.437 nan 8.270 nan 0.000 0.426 249 M N -0.759 118.626 119.600 -0.358 0.000 2.082 249 M HA -0.210 4.270 4.480 -0.001 0.000 0.258 249 M C 1.636 177.763 176.300 -0.288 0.000 1.069 249 M CA 1.655 56.756 55.300 -0.332 0.000 1.102 249 M CB -0.107 32.168 32.600 -0.542 0.000 1.336 249 M HN 0.359 nan 8.290 nan 0.000 0.404 250 L N -0.263 120.743 121.223 -0.362 0.000 2.093 250 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 250 L C 2.380 179.143 176.870 -0.178 0.000 1.085 250 L CA 1.163 55.807 54.840 -0.326 0.000 0.755 250 L CB -0.611 41.145 42.059 -0.504 0.000 0.904 250 L HN 0.295 nan 8.230 nan 0.000 0.435 251 K N 0.087 120.391 120.400 -0.160 0.000 2.148 251 K HA -0.153 4.167 4.320 -0.001 0.000 0.204 251 K C 1.893 178.449 176.600 -0.074 0.000 1.050 251 K CA 1.092 57.322 56.287 -0.095 0.000 0.942 251 K CB -0.009 32.435 32.500 -0.093 0.000 0.724 251 K HN 0.388 nan 8.250 nan 0.000 0.446 252 E N 0.753 120.901 120.200 -0.088 0.000 2.107 252 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 252 E C 1.883 178.452 176.600 -0.052 0.000 0.982 252 E CA 0.700 57.062 56.400 -0.063 0.000 0.809 252 E CB 0.081 29.744 29.700 -0.062 0.000 0.756 252 E HN 0.205 nan 8.360 nan 0.000 0.459 253 L N 0.284 121.467 121.223 -0.067 0.000 2.313 253 L HA 0.012 4.352 4.340 -0.001 0.000 0.214 253 L C 0.236 177.098 176.870 -0.015 0.000 1.119 253 L CA 0.302 55.117 54.840 -0.043 0.000 0.809 253 L CB 0.623 42.645 42.059 -0.061 0.000 0.933 253 L HN -0.091 nan 8.230 nan 0.000 0.449 254 V N 0.293 120.200 119.914 -0.012 0.000 2.385 254 V HA 0.279 4.399 4.120 -0.001 0.000 0.277 254 V C -2.402 173.694 176.094 0.003 0.000 1.012 254 V CA -1.529 60.781 62.300 0.015 0.000 0.832 254 V CB 1.042 32.904 31.823 0.065 0.000 1.028 254 V HN -0.076 nan 8.190 nan 0.000 0.436 255 P HA 0.195 nan 4.420 nan 0.000 0.261 255 P C 1.141 178.440 177.300 -0.001 0.000 1.183 255 P CA 1.576 64.674 63.100 -0.004 0.000 0.761 255 P CB 0.633 32.332 31.700 -0.001 0.000 0.785 256 G N 1.813 110.609 108.800 -0.006 0.000 2.179 256 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.260 256 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.260 256 G C 0.337 175.234 174.900 -0.005 0.000 0.977 256 G CA -0.044 45.053 45.100 -0.003 0.000 0.641 256 G HN 0.649 nan 8.290 nan 0.000 0.533 257 V N 1.138 121.052 119.914 0.001 0.000 2.814 257 V HA 0.430 4.549 4.120 -0.001 0.000 0.307 257 V C 1.064 177.158 176.094 -0.000 0.000 1.089 257 V CA 0.849 63.160 62.300 0.017 0.000 1.212 257 V CB 0.953 32.820 31.823 0.073 0.000 0.912 257 V HN 1.535 nan 8.190 nan 0.000 0.497 258 A N 7.773 130.588 122.820 -0.008 0.000 2.304 258 A HA 0.770 5.090 4.320 -0.001 0.000 0.301 258 A C -0.621 177.025 177.584 0.103 0.000 1.132 258 A CA -0.609 51.415 52.037 -0.023 0.000 0.819 258 A CB 0.663 19.532 19.000 -0.219 0.000 1.094 258 A HN 0.668 nan 8.150 nan 0.000 0.492 259 I N 2.796 123.403 120.570 0.061 0.000 2.499 259 I HA 0.211 4.380 4.170 -0.001 0.000 0.288 259 I C -0.566 175.412 176.117 -0.233 0.000 1.048 259 I CA -0.726 60.594 61.300 0.034 0.000 1.062 259 I CB 1.678 39.651 38.000 -0.045 0.000 1.238 259 I HN 0.905 nan 8.210 nan 0.000 0.426 260 N N 3.790 122.321 118.700 -0.282 0.000 2.467 260 N HA 0.030 4.769 4.740 -0.001 0.000 0.262 260 N C 0.867 176.060 175.510 -0.528 0.000 1.234 260 N CA -0.149 52.431 53.050 -0.783 0.000 0.952 260 N CB 0.928 39.047 38.487 -0.614 0.000 1.158 260 N HN 0.578 nan 8.380 nan 0.000 0.463 261 S N 0.630 116.023 115.700 -0.513 0.000 2.447 261 S HA -0.162 4.307 4.470 -0.001 0.000 0.233 261 S C 1.675 175.994 174.600 -0.469 0.000 1.006 261 S CA 0.543 58.522 58.200 -0.367 0.000 0.957 261 S CB -0.328 62.732 63.200 -0.234 0.000 0.773 261 S HN 0.712 nan 8.310 nan 0.000 0.507 262 R N 0.480 120.708 120.500 -0.454 0.000 2.152 262 R HA -0.015 4.324 4.340 -0.001 0.000 0.232 262 R C 2.275 178.313 176.300 -0.437 0.000 1.117 262 R CA 1.202 56.960 56.100 -0.570 0.000 0.981 262 R CB -0.487 29.576 30.300 -0.395 0.000 0.870 262 R HN 0.506 nan 8.270 nan 0.000 0.451 263 L N 0.970 121.986 121.223 -0.346 0.000 2.042 263 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 263 L C 0.291 176.933 176.870 -0.380 0.000 1.076 263 L CA 1.709 56.318 54.840 -0.384 0.000 0.749 263 L CB -0.180 41.533 42.059 -0.577 0.000 0.893 263 L HN 0.001 nan 8.230 nan 0.000 0.432 264 R N 0.674 120.945 120.500 -0.382 0.000 2.297 264 R HA 0.633 4.973 4.340 -0.001 0.000 0.308 264 R C -0.562 175.600 176.300 -0.230 0.000 1.029 264 R CA 0.327 56.238 56.100 -0.314 0.000 0.929 264 R CB 1.068 31.188 30.300 -0.300 0.000 1.046 264 R HN 0.349 nan 8.270 nan 0.000 0.461 265 A N 2.471 125.193 122.820 -0.163 0.000 2.401 265 A HA 0.424 4.744 4.320 -0.001 0.000 0.310 265 A C -0.596 176.966 177.584 -0.038 0.000 1.075 265 A CA -0.889 51.098 52.037 -0.084 0.000 0.746 265 A CB 1.332 20.299 19.000 -0.056 0.000 1.277 265 A HN 0.736 nan 8.150 nan 0.000 0.425 266 D N 0.348 120.760 120.400 0.019 0.000 2.511 266 D HA 0.218 4.857 4.640 -0.001 0.000 0.276 266 D C -0.065 176.324 176.300 0.148 0.000 1.220 266 D CA -0.234 53.823 54.000 0.095 0.000 1.077 266 D CB 0.076 40.921 40.800 0.075 0.000 1.126 266 D HN 0.330 nan 8.370 nan 0.000 0.583 267 D N -0.733 119.808 120.400 0.235 0.000 2.190 267 D HA -0.148 4.492 4.640 -0.001 0.000 0.200 267 D C 1.233 177.624 176.300 0.152 0.000 0.992 267 D CA 1.276 55.439 54.000 0.271 0.000 0.854 267 D CB -0.063 40.876 40.800 0.231 0.000 0.936 267 D HN 0.297 nan 8.370 nan 0.000 0.462 268 K N -0.666 119.795 120.400 0.102 0.000 2.404 268 K HA 0.280 4.599 4.320 -0.001 0.000 0.194 268 K C 1.367 178.002 176.600 0.059 0.000 1.023 268 K CA 0.564 56.893 56.287 0.071 0.000 1.094 268 K CB 0.639 33.172 32.500 0.055 0.000 0.841 268 K HN 0.227 nan 8.250 nan 0.000 0.523 269 G N 1.663 110.498 108.800 0.059 0.000 2.141 269 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.242 269 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.242 269 G C -0.130 174.793 174.900 0.038 0.000 0.982 269 G CA 0.034 45.158 45.100 0.041 0.000 0.662 269 G HN 0.239 nan 8.290 nan 0.000 0.527 270 K N 0.745 121.170 120.400 0.042 0.000 2.205 270 K HA 0.639 4.958 4.320 -0.001 0.000 0.279 270 K C 0.903 177.526 176.600 0.038 0.000 1.027 270 K CA -0.254 56.062 56.287 0.050 0.000 0.932 270 K CB 0.531 33.066 32.500 0.057 0.000 1.032 270 K HN 0.370 nan 8.250 nan 0.000 0.466 271 R N 2.052 122.586 120.500 0.057 0.000 2.598 271 R HA 0.341 4.680 4.340 -0.001 0.000 0.279 271 R C 0.260 176.617 176.300 0.094 0.000 0.984 271 R CA -0.687 55.417 56.100 0.006 0.000 0.999 271 R CB 1.058 31.353 30.300 -0.007 0.000 1.114 271 R HN 0.801 nan 8.270 nan 0.000 0.493 272 H N 0.038 119.044 119.070 -0.107 0.000 4.856 272 H HA -0.245 4.310 4.556 -0.001 0.000 0.059 272 H C -0.388 174.668 175.328 -0.454 0.000 0.596 272 H CA 2.055 57.952 56.048 -0.252 0.000 0.946 272 H CB -1.021 28.675 29.762 -0.110 0.000 0.453 272 H HN 0.417 nan 8.280 nan 0.000 0.801 273 F N 3.494 123.439 119.950 -0.008 0.000 2.443 273 F HA 0.301 4.828 4.527 -0.001 0.000 0.335 273 F C 0.806 176.573 175.800 -0.055 0.000 1.104 273 F CA -0.578 57.364 58.000 -0.096 0.000 1.013 273 F CB 1.142 40.052 39.000 -0.150 0.000 1.136 273 F HN 0.190 nan 8.300 nan 0.000 0.470 274 D N 0.183 120.633 120.400 0.084 0.000 2.414 274 D HA 0.070 4.709 4.640 -0.001 0.000 0.251 274 D C 0.856 177.195 176.300 0.065 0.000 1.252 274 D CA -0.511 53.520 54.000 0.052 0.000 0.999 274 D CB 0.426 41.238 40.800 0.020 0.000 1.093 274 D HN 0.345 nan 8.370 nan 0.000 0.515 275 S N -0.800 114.928 115.700 0.047 0.000 2.500 275 S HA -0.098 4.371 4.470 -0.001 0.000 0.239 275 S C 0.836 175.456 174.600 0.033 0.000 0.989 275 S CA 0.365 58.588 58.200 0.039 0.000 0.951 275 S CB -0.484 62.737 63.200 0.034 0.000 0.759 275 S HN 0.447 nan 8.310 nan 0.000 0.523 276 N N 0.705 119.426 118.700 0.035 0.000 2.276 276 N HA 0.168 4.907 4.740 -0.001 0.000 0.212 276 N C 1.056 176.592 175.510 0.042 0.000 1.127 276 N CA 0.550 53.619 53.050 0.032 0.000 0.834 276 N CB 0.617 39.120 38.487 0.027 0.000 1.014 276 N HN 0.454 nan 8.380 nan 0.000 0.491 277 G N 1.335 110.167 108.800 0.053 0.000 2.179 277 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 277 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 277 G C 0.103 175.081 174.900 0.130 0.000 1.010 277 G CA 0.002 45.136 45.100 0.056 0.000 0.736 277 G HN 0.322 nan 8.290 nan 0.000 0.513 278 R N -0.678 119.899 120.500 0.129 0.000 2.346 278 R HA 0.514 4.854 4.340 -0.001 0.000 0.311 278 R C 0.321 176.632 176.300 0.019 0.000 0.983 278 R CA -1.058 55.104 56.100 0.103 0.000 0.880 278 R CB 1.324 31.654 30.300 0.049 0.000 1.100 278 R HN 0.211 nan 8.270 nan 0.000 0.453 279 L N 3.949 125.098 121.223 -0.123 0.000 2.559 279 L HA 0.042 4.381 4.340 -0.001 0.000 0.274 279 L C -0.359 176.299 176.870 -0.353 0.000 1.205 279 L CA 1.275 55.778 54.840 -0.562 0.000 0.907 279 L CB 0.261 41.950 42.059 -0.618 0.000 1.153 279 L HN 0.563 nan 8.230 nan 0.000 0.490 280 M N 4.233 123.592 119.600 -0.402 0.000 2.444 280 M HA 0.572 5.052 4.480 -0.001 0.000 0.319 280 M C 0.992 177.109 176.300 -0.304 0.000 1.183 280 M CA 0.219 55.355 55.300 -0.273 0.000 1.032 280 M CB 1.308 33.771 32.600 -0.229 0.000 1.569 280 M HN 0.918 nan 8.290 nan 0.000 0.468 281 G N 1.284 109.935 108.800 -0.248 0.000 2.601 281 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.252 281 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.252 281 G C -0.224 174.554 174.900 -0.203 0.000 1.294 281 G CA 0.056 45.004 45.100 -0.253 0.000 0.912 281 G HN 0.777 nan 8.290 nan 0.000 0.574 282 D N -0.488 119.787 120.400 -0.208 0.000 2.423 282 D HA 0.280 4.919 4.640 -0.001 0.000 0.208 282 D C 0.589 176.932 176.300 0.071 0.000 1.068 282 D CA 1.865 55.825 54.000 -0.068 0.000 0.860 282 D CB 0.579 41.356 40.800 -0.037 0.000 0.992 282 D HN 0.685 nan 8.370 nan 0.000 0.504 283 Y N -1.537 118.728 120.300 -0.059 0.000 2.604 283 Y HA 0.390 4.940 4.550 -0.001 0.000 0.331 283 Y C -0.932 175.060 175.900 0.152 0.000 1.158 283 Y CA -1.256 56.901 58.100 0.095 0.000 1.056 283 Y CB 0.818 39.332 38.460 0.089 0.000 1.330 283 Y HN -0.380 nan 8.280 nan 0.000 0.457 284 E N 1.567 122.021 120.200 0.424 0.000 2.313 284 E HA 0.372 4.721 4.350 -0.001 0.000 0.276 284 E C -0.502 176.461 176.600 0.606 0.000 1.031 284 E CA 0.213 56.807 56.400 0.323 0.000 0.857 284 E CB 1.141 31.071 29.700 0.383 0.000 1.040 284 E HN 0.767 nan 8.360 nan 0.000 0.408 285 S N 1.915 117.864 115.700 0.415 0.000 2.794 285 S HA 0.272 4.742 4.470 -0.001 0.000 0.244 285 S C 0.765 175.625 174.600 0.434 0.000 1.045 285 S CA -0.297 58.258 58.200 0.591 0.000 1.114 285 S CB 0.771 64.266 63.200 0.492 0.000 1.085 285 S HN 0.480 nan 8.310 nan 0.000 0.488 286 G N 0.382 109.300 108.800 0.198 0.000 2.595 286 G HA2 0.158 4.117 3.960 -0.001 0.000 0.213 286 G HA3 0.158 4.117 3.960 -0.001 0.000 0.213 286 G C -0.000 174.916 174.900 0.026 0.000 1.141 286 G CA -0.142 44.912 45.100 -0.077 0.000 0.806 286 G HN 0.583 nan 8.290 nan 0.000 0.530 287 Y N 1.835 122.321 120.300 0.309 0.000 2.584 287 Y HA 0.349 4.898 4.550 -0.001 0.000 0.351 287 Y C 0.537 176.658 175.900 0.370 0.000 1.030 287 Y CA -0.346 57.925 58.100 0.286 0.000 1.332 287 Y CB 0.455 39.084 38.460 0.281 0.000 1.148 287 Y HN 0.240 nan 8.280 nan 0.000 0.528 288 Q N 3.058 123.117 119.800 0.432 0.000 2.269 288 Q HA 0.563 4.903 4.340 -0.001 0.000 0.263 288 Q C -0.243 175.947 176.000 0.316 0.000 0.983 288 Q CA -1.184 54.890 55.803 0.452 0.000 0.777 288 Q CB 1.724 30.820 28.738 0.597 0.000 1.273 288 Q HN 0.792 nan 8.270 nan 0.000 0.440 289 R N 0.352 120.984 120.500 0.221 0.000 3.963 289 R HA -0.193 4.146 4.340 -0.001 0.000 0.394 289 R C -0.848 175.513 176.300 0.102 0.000 1.131 289 R CA 1.602 57.763 56.100 0.102 0.000 1.059 289 R CB -1.708 28.642 30.300 0.083 0.000 1.614 289 R HN 0.910 nan 8.270 nan 0.000 0.546 290 R N -0.040 120.560 120.500 0.165 0.000 2.584 290 R HA 0.680 5.019 4.340 -0.001 0.000 0.276 290 R C -1.132 175.295 176.300 0.212 0.000 1.046 290 R CA -1.023 55.180 56.100 0.172 0.000 0.906 290 R CB 1.702 32.120 30.300 0.196 0.000 1.215 290 R HN -0.017 nan 8.270 nan 0.000 0.449 291 L N 2.034 123.280 121.223 0.038 0.000 2.371 291 L HA 0.612 4.951 4.340 -0.001 0.000 0.262 291 L C -2.254 174.446 176.870 -0.283 0.000 1.006 291 L CA -2.492 52.197 54.840 -0.252 0.000 0.818 291 L CB 2.967 44.691 42.059 -0.558 0.000 1.354 291 L HN 0.535 nan 8.230 nan 0.000 0.415 292 P HA -0.004 nan 4.420 nan 0.000 0.271 292 P C -1.023 176.290 177.300 0.022 0.000 1.216 292 P CA -0.177 62.729 63.100 -0.323 0.000 0.776 292 P CB 0.658 31.998 31.700 -0.601 0.000 0.881 293 D N 3.539 123.963 120.400 0.040 0.000 2.417 293 D HA 0.014 4.653 4.640 -0.001 0.000 0.250 293 D C -1.406 174.926 176.300 0.052 0.000 1.166 293 D CA -1.425 52.618 54.000 0.072 0.000 0.881 293 D CB 0.863 41.682 40.800 0.032 0.000 1.164 293 D HN 0.130 nan 8.370 nan 0.000 0.467 294 P HA -0.086 nan 4.420 nan 0.000 0.228 294 P C 1.133 178.446 177.300 0.021 0.000 1.151 294 P CA 0.389 63.501 63.100 0.021 0.000 0.770 294 P CB 0.453 32.113 31.700 -0.066 0.000 0.786 295 V N -0.761 119.155 119.914 0.002 0.000 2.690 295 V HA 0.050 4.170 4.120 -0.001 0.000 0.240 295 V C 1.796 177.889 176.094 -0.001 0.000 1.078 295 V CA 1.393 63.696 62.300 0.004 0.000 1.102 295 V CB -0.524 31.294 31.823 -0.009 0.000 0.800 295 V HN 0.015 nan 8.190 nan 0.000 0.479 296 K N -0.065 120.331 120.400 -0.007 0.000 2.361 296 K HA 0.113 4.432 4.320 -0.001 0.000 0.194 296 K C 0.190 176.775 176.600 -0.025 0.000 1.032 296 K CA 0.389 56.669 56.287 -0.012 0.000 1.048 296 K CB 0.320 32.817 32.500 -0.005 0.000 0.842 296 K HN 0.289 nan 8.250 nan 0.000 0.526 297 D N 0.815 121.190 120.400 -0.041 0.000 2.755 297 D HA 0.110 4.750 4.640 -0.001 0.000 0.257 297 D C 0.850 177.060 176.300 -0.150 0.000 1.291 297 D CA 0.041 53.997 54.000 -0.074 0.000 0.836 297 D CB 0.399 41.159 40.800 -0.067 0.000 1.059 297 D HN 0.064 nan 8.370 nan 0.000 0.486 298 L N 0.580 121.716 121.223 -0.145 0.000 2.353 298 L HA -0.164 4.176 4.340 -0.001 0.000 0.220 298 L C 2.419 179.103 176.870 -0.310 0.000 1.133 298 L CA 0.950 55.645 54.840 -0.243 0.000 0.798 298 L CB -0.313 41.639 42.059 -0.179 0.000 0.922 298 L HN 0.090 nan 8.230 nan 0.000 0.445 299 K N 0.370 120.618 120.400 -0.253 0.000 2.160 299 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 299 K C 1.839 177.955 176.600 -0.806 0.000 1.047 299 K CA 1.797 57.883 56.287 -0.334 0.000 0.930 299 K CB -0.938 31.489 32.500 -0.122 0.000 0.720 299 K HN 0.331 nan 8.250 nan 0.000 0.450 300 V N 0.654 120.130 119.914 -0.729 0.000 2.594 300 V HA -0.232 3.887 4.120 -0.001 0.000 0.253 300 V C 2.452 178.046 176.094 -0.832 0.000 1.069 300 V CA 2.042 63.721 62.300 -1.036 0.000 1.082 300 V CB -1.600 29.724 31.823 -0.830 0.000 0.680 300 V HN 0.578 nan 8.190 nan 0.000 0.469 301 T N -1.827 112.418 114.554 -0.514 0.000 2.946 301 T HA -0.233 4.117 4.350 -0.001 0.000 0.271 301 T C 1.749 176.325 174.700 -0.206 0.000 1.104 301 T CA 1.783 63.715 62.100 -0.281 0.000 1.114 301 T CB -0.613 67.981 68.868 -0.456 0.000 0.867 301 T HN 0.654 nan 8.240 nan 0.000 0.513 302 Q N 0.005 119.564 119.800 -0.403 0.000 2.389 302 Q HA 0.180 4.519 4.340 -0.001 0.000 0.204 302 Q C -0.108 175.954 176.000 0.103 0.000 0.944 302 Q CA 0.288 56.008 55.803 -0.137 0.000 0.908 302 Q CB 0.121 28.810 28.738 -0.083 0.000 1.002 302 Q HN 0.936 nan 8.270 nan 0.000 0.493 303 W N -1.333 120.121 121.300 0.257 0.000 3.031 303 W HA 0.511 5.171 4.660 -0.001 0.000 0.337 303 W C -1.101 175.659 176.519 0.402 0.000 1.187 303 W CA -1.297 56.218 57.345 0.284 0.000 1.166 303 W CB 0.476 30.102 29.460 0.276 0.000 1.437 303 W HN -0.336 nan 8.180 nan 0.000 0.551 304 D N 2.086 122.849 120.400 0.605 0.000 2.372 304 D HA 0.196 4.835 4.640 -0.001 0.000 0.243 304 D C -0.090 176.704 176.300 0.823 0.000 1.121 304 D CA 0.742 55.057 54.000 0.525 0.000 0.898 304 D CB 0.544 41.547 40.800 0.339 0.000 1.202 304 D HN 0.577 nan 8.370 nan 0.000 0.428 305 W N 0.638 122.241 121.300 0.506 0.000 3.066 305 W HA 0.512 5.172 4.660 -0.001 0.000 0.330 305 W C -1.481 175.357 176.519 0.531 0.000 1.253 305 W CA -0.847 56.865 57.345 0.612 0.000 1.187 305 W CB 0.969 30.814 29.460 0.642 0.000 1.434 305 W HN 0.323 nan 8.180 nan 0.000 0.572 306 E N 1.473 122.191 120.200 0.862 0.000 2.304 306 E HA 0.596 4.946 4.350 -0.001 0.000 0.277 306 E C -1.592 175.468 176.600 0.767 0.000 0.898 306 E CA -0.519 56.227 56.400 0.577 0.000 0.764 306 E CB 2.344 32.389 29.700 0.575 0.000 1.216 306 E HN 0.685 nan 8.360 nan 0.000 0.419 307 A N 2.969 126.124 122.820 0.558 0.000 2.324 307 A HA 0.646 4.965 4.320 -0.001 0.000 0.330 307 A C -0.802 177.060 177.584 0.463 0.000 1.165 307 A CA -0.570 51.819 52.037 0.586 0.000 0.813 307 A CB 0.899 20.205 19.000 0.510 0.000 1.197 307 A HN 0.690 nan 8.150 nan 0.000 0.484 308 C N 2.480 122.102 119.300 0.537 0.000 2.417 308 C HA 0.831 5.291 4.460 -0.001 0.000 0.324 308 C C 0.119 175.373 174.990 0.440 0.000 1.240 308 C CA -0.452 58.886 59.018 0.534 0.000 1.632 308 C CB 0.331 28.487 27.740 0.692 0.000 2.241 308 C HN 0.930 nan 8.230 nan 0.000 0.499 309 M N 1.645 121.366 119.600 0.202 0.000 2.550 309 M HA 0.752 5.231 4.480 -0.001 0.000 0.292 309 M C -0.356 175.672 176.300 -0.454 0.000 1.221 309 M CA -0.159 55.092 55.300 -0.081 0.000 0.873 309 M CB 1.998 34.556 32.600 -0.069 0.000 1.727 309 M HN 0.610 nan 8.290 nan 0.000 0.459 310 T N -0.975 113.187 114.554 -0.654 0.000 2.929 310 T HA 0.580 4.929 4.350 -0.001 0.000 0.284 310 T C 0.777 175.155 174.700 -0.536 0.000 1.014 310 T CA -0.863 60.770 62.100 -0.778 0.000 1.051 310 T CB 1.516 69.758 68.868 -1.044 0.000 1.028 310 T HN 0.724 nan 8.240 nan 0.000 0.485 311 I N 1.205 121.443 120.570 -0.554 0.000 2.193 311 I HA 0.092 4.262 4.170 -0.001 0.000 0.240 311 I C -1.213 174.517 176.117 -0.646 0.000 1.084 311 I CA -0.023 60.962 61.300 -0.525 0.000 1.365 311 I CB -0.764 36.972 38.000 -0.440 0.000 1.064 311 I HN 0.528 nan 8.210 nan 0.000 0.410 312 P HA 0.010 nan 4.420 nan 0.000 0.312 312 P C 0.565 177.553 177.300 -0.520 0.000 1.308 312 P CA 0.054 62.673 63.100 -0.800 0.000 0.743 312 P CB 0.552 31.564 31.700 -1.146 0.000 1.364 313 E N -0.973 118.996 120.200 -0.385 0.000 2.072 313 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 313 E C 0.213 176.655 176.600 -0.263 0.000 0.982 313 E CA 1.003 57.255 56.400 -0.247 0.000 0.803 313 E CB 0.029 29.635 29.700 -0.157 0.000 0.755 313 E HN 0.252 nan 8.360 nan 0.000 0.453 314 N N 0.261 118.786 118.700 -0.292 0.000 2.732 314 N HA 0.035 4.774 4.740 -0.001 0.000 0.230 314 N C -2.086 173.301 175.510 -0.205 0.000 1.487 314 N CA -0.078 52.838 53.050 -0.223 0.000 0.765 314 N CB 0.620 39.070 38.487 -0.062 0.000 1.384 314 N HN -0.110 nan 8.380 nan 0.000 0.530 315 Q N 0.846 120.413 119.800 -0.389 0.000 2.337 315 Q HA 0.268 4.608 4.340 -0.001 0.000 0.264 315 Q C -0.019 175.794 176.000 -0.312 0.000 1.007 315 Q CA -0.340 55.347 55.803 -0.194 0.000 0.727 315 Q CB 0.824 29.473 28.738 -0.148 0.000 1.256 315 Q HN 0.464 nan 8.270 nan 0.000 0.467 316 W N 1.730 122.953 121.300 -0.128 0.000 2.678 316 W HA 0.235 4.894 4.660 -0.001 0.000 0.282 316 W C 1.412 177.858 176.519 -0.121 0.000 1.137 316 W CA 0.471 57.601 57.345 -0.357 0.000 1.515 316 W CB -0.078 28.838 29.460 -0.906 0.000 1.101 316 W HN 0.609 nan 8.180 nan 0.000 0.564 317 G N -0.322 108.577 108.800 0.165 0.000 2.606 317 G HA2 0.066 4.026 3.960 -0.001 0.000 0.252 317 G HA3 0.066 4.026 3.960 -0.001 0.000 0.252 317 G C -1.342 173.847 174.900 0.482 0.000 1.206 317 G CA -0.612 44.678 45.100 0.317 0.000 0.861 317 G HN 0.044 nan 8.290 nan 0.000 0.561 318 Y N 1.336 121.939 120.300 0.505 0.000 2.721 318 Y HA 0.116 4.665 4.550 -0.001 0.000 0.329 318 Y C 0.451 176.597 175.900 0.409 0.000 1.211 318 Y CA 0.345 58.685 58.100 0.399 0.000 1.512 318 Y CB 0.072 38.729 38.460 0.330 0.000 1.249 318 Y HN 0.509 nan 8.280 nan 0.000 0.549 319 H N 7.132 125.978 119.070 -0.373 0.000 2.547 319 H HA 0.209 4.764 4.556 -0.001 0.000 0.342 319 H C 0.346 175.311 175.328 -0.605 0.000 1.048 319 H CA -0.537 55.390 56.048 -0.201 0.000 1.204 319 H CB 1.659 31.517 29.762 0.159 0.000 1.493 319 H HN 0.903 nan 8.280 nan 0.000 0.511 320 K N 2.282 122.412 120.400 -0.450 0.000 2.362 320 K HA -0.052 4.267 4.320 -0.001 0.000 0.200 320 K C -0.203 176.404 176.600 0.012 0.000 1.046 320 K CA 0.936 57.115 56.287 -0.180 0.000 0.952 320 K CB 0.540 33.086 32.500 0.076 0.000 0.753 320 K HN 0.138 nan 8.250 nan 0.000 0.466 321 D N -0.304 120.291 120.400 0.325 0.000 2.420 321 D HA 0.096 4.735 4.640 -0.001 0.000 0.255 321 D C -0.784 175.772 176.300 0.427 0.000 1.185 321 D CA -0.732 53.467 54.000 0.332 0.000 0.904 321 D CB 0.325 41.303 40.800 0.296 0.000 1.102 321 D HN 0.127 nan 8.370 nan 0.000 0.534 322 W N 1.965 123.280 121.300 0.025 0.000 3.180 322 W HA 0.025 4.684 4.660 -0.001 0.000 0.254 322 W C 2.104 178.579 176.519 -0.073 0.000 1.318 322 W CA 0.220 57.525 57.345 -0.067 0.000 1.608 322 W CB -0.541 28.871 29.460 -0.081 0.000 1.124 322 W HN 0.457 nan 8.180 nan 0.000 0.694 323 S N -0.751 115.051 115.700 0.170 0.000 2.555 323 S HA -0.072 4.397 4.470 -0.001 0.000 0.230 323 S C 1.529 176.149 174.600 0.033 0.000 0.978 323 S CA 0.605 58.853 58.200 0.080 0.000 0.934 323 S CB -0.631 62.614 63.200 0.075 0.000 0.766 323 S HN 0.279 nan 8.310 nan 0.000 0.533 324 L N 1.891 123.124 121.223 0.018 0.000 2.554 324 L HA 0.236 4.575 4.340 -0.001 0.000 0.226 324 L C 1.001 177.826 176.870 -0.076 0.000 1.137 324 L CA 0.138 54.963 54.840 -0.026 0.000 0.863 324 L CB -0.500 41.540 42.059 -0.032 0.000 0.985 324 L HN 0.522 nan 8.230 nan 0.000 0.451 325 S N -2.944 112.691 115.700 -0.108 0.000 2.625 325 S HA 0.341 4.811 4.470 -0.001 0.000 0.271 325 S C -1.081 173.457 174.600 -0.103 0.000 1.161 325 S CA -0.829 57.303 58.200 -0.112 0.000 0.820 325 S CB 1.238 64.332 63.200 -0.176 0.000 1.137 325 S HN 0.023 nan 8.310 nan 0.000 0.470 326 Y N 1.425 121.628 120.300 -0.163 0.000 2.511 326 Y HA 0.499 5.048 4.550 -0.001 0.000 0.332 326 Y C -0.540 175.227 175.900 -0.221 0.000 1.177 326 Y CA 0.009 58.018 58.100 -0.151 0.000 1.422 326 Y CB 0.578 38.965 38.460 -0.122 0.000 1.271 326 Y HN 0.564 nan 8.280 nan 0.000 0.550 327 V N 7.506 126.771 119.914 -1.082 0.000 2.347 327 V HA 0.235 4.354 4.120 -0.001 0.000 0.280 327 V C -0.284 175.259 176.094 -0.918 0.000 1.021 327 V CA -1.325 60.477 62.300 -0.830 0.000 0.847 327 V CB 1.037 32.565 31.823 -0.491 0.000 0.990 327 V HN 0.672 nan 8.190 nan 0.000 0.444 328 K N 3.060 123.151 120.400 -0.515 0.000 2.484 328 K HA 0.194 4.514 4.320 -0.001 0.000 0.280 328 K C 0.848 177.345 176.600 -0.172 0.000 1.013 328 K CA 0.032 56.185 56.287 -0.223 0.000 1.029 328 K CB 0.499 32.912 32.500 -0.146 0.000 0.902 328 K HN 0.901 nan 8.250 nan 0.000 0.481 329 T N 0.377 114.894 114.554 -0.062 0.000 2.788 329 T HA 0.119 4.469 4.350 -0.001 0.000 0.287 329 T C -1.797 172.885 174.700 -0.031 0.000 1.007 329 T CA -1.710 60.372 62.100 -0.031 0.000 1.005 329 T CB 0.848 69.730 68.868 0.023 0.000 1.012 329 T HN 0.247 nan 8.240 nan 0.000 0.530 330 P HA -0.012 nan 4.420 nan 0.000 0.215 330 P C 1.599 178.869 177.300 -0.051 0.000 1.153 330 P CA 1.006 64.090 63.100 -0.026 0.000 0.853 330 P CB -0.117 31.587 31.700 0.006 0.000 0.788 331 I N -0.573 119.985 120.570 -0.020 0.000 2.315 331 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 331 I C 2.178 178.289 176.117 -0.010 0.000 1.117 331 I CA 1.421 62.715 61.300 -0.009 0.000 1.404 331 I CB -0.619 37.413 38.000 0.052 0.000 1.071 331 I HN 0.008 nan 8.210 nan 0.000 0.419 332 E N 0.264 120.457 120.200 -0.012 0.000 2.110 332 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 332 E C 2.296 178.846 176.600 -0.082 0.000 0.988 332 E CA 1.209 57.590 56.400 -0.031 0.000 0.804 332 E CB 0.025 29.736 29.700 0.018 0.000 0.745 332 E HN 0.320 nan 8.360 nan 0.000 0.458 333 V N 1.168 121.026 119.914 -0.094 0.000 2.379 333 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 333 V C 2.177 178.177 176.094 -0.156 0.000 1.044 333 V CA 1.237 63.463 62.300 -0.123 0.000 1.036 333 V CB -0.313 31.437 31.823 -0.123 0.000 0.664 333 V HN 0.255 nan 8.190 nan 0.000 0.453 334 I N 0.318 120.776 120.570 -0.187 0.000 2.163 334 I HA -0.274 3.895 4.170 -0.001 0.000 0.243 334 I C 2.513 178.486 176.117 -0.240 0.000 1.085 334 I CA 2.018 63.139 61.300 -0.300 0.000 1.347 334 I CB -0.548 37.106 38.000 -0.578 0.000 1.044 334 I HN 0.415 nan 8.210 nan 0.000 0.408 335 D N 1.228 121.472 120.400 -0.260 0.000 2.133 335 D HA -0.234 4.406 4.640 -0.001 0.000 0.195 335 D C 2.290 178.348 176.300 -0.403 0.000 0.997 335 D CA 1.661 55.263 54.000 -0.663 0.000 0.840 335 D CB 0.063 40.521 40.800 -0.569 0.000 0.947 335 D HN 0.319 nan 8.370 nan 0.000 0.452 336 R N -0.217 120.144 120.500 -0.232 0.000 2.092 336 R HA -0.003 4.336 4.340 -0.001 0.000 0.231 336 R C 2.684 178.882 176.300 -0.170 0.000 1.119 336 R CA 0.658 56.659 56.100 -0.165 0.000 0.970 336 R CB -0.092 30.132 30.300 -0.127 0.000 0.864 336 R HN 0.299 nan 8.270 nan 0.000 0.440 337 I N 0.040 120.507 120.570 -0.171 0.000 2.179 337 I HA -0.273 3.896 4.170 -0.001 0.000 0.242 337 I C 2.125 178.148 176.117 -0.156 0.000 1.088 337 I CA 1.240 62.456 61.300 -0.140 0.000 1.357 337 I CB -0.223 37.701 38.000 -0.126 0.000 1.051 337 I HN -0.022 nan 8.210 nan 0.000 0.409 338 V N 0.058 119.851 119.914 -0.203 0.000 2.379 338 V HA -0.312 3.807 4.120 -0.001 0.000 0.245 338 V C 2.398 178.206 176.094 -0.477 0.000 1.044 338 V CA 2.103 64.279 62.300 -0.206 0.000 1.036 338 V CB -1.003 30.822 31.823 0.003 0.000 0.664 338 V HN 0.502 nan 8.190 nan 0.000 0.453 339 H N 0.518 119.022 119.070 -0.943 0.000 2.292 339 H HA -0.292 4.263 4.556 -0.001 0.000 0.292 339 H C 2.232 177.379 175.328 -0.302 0.000 1.100 339 H CA 1.945 57.449 56.048 -0.907 0.000 1.238 339 H CB 0.034 29.491 29.762 -0.508 0.000 1.355 339 H HN 0.425 nan 8.280 nan 0.000 0.484 340 A N 0.056 122.866 122.820 -0.018 0.000 1.877 340 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 340 A C 2.686 180.223 177.584 -0.078 0.000 1.186 340 A CA 1.664 53.697 52.037 -0.008 0.000 0.620 340 A CB -0.841 18.067 19.000 -0.153 0.000 0.822 340 A HN 0.337 nan 8.150 nan 0.000 0.443 341 V N 1.093 120.955 119.914 -0.086 0.000 2.407 341 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 341 V C 2.888 179.027 176.094 0.075 0.000 1.055 341 V CA 2.285 64.562 62.300 -0.039 0.000 1.049 341 V CB -0.995 30.816 31.823 -0.020 0.000 0.662 341 V HN 0.818 nan 8.190 nan 0.000 0.455 342 S N -0.757 115.000 115.700 0.095 0.000 2.507 342 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 342 S C 1.461 176.276 174.600 0.359 0.000 0.988 342 S CA 1.205 59.536 58.200 0.218 0.000 0.944 342 S CB -0.363 62.938 63.200 0.167 0.000 0.762 342 S HN 0.595 nan 8.310 nan 0.000 0.526 343 M N 0.473 120.267 119.600 0.323 0.000 2.502 343 M HA 0.339 4.819 4.480 -0.001 0.000 0.351 343 M C 1.071 177.610 176.300 0.398 0.000 1.118 343 M CA 0.289 55.801 55.300 0.352 0.000 0.952 343 M CB 1.033 33.874 32.600 0.403 0.000 1.424 343 M HN 0.475 nan 8.290 nan 0.000 0.529 344 G N 0.859 109.803 108.800 0.239 0.000 2.147 344 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.244 344 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.244 344 G C 0.107 174.833 174.900 -0.290 0.000 1.005 344 G CA 0.001 45.172 45.100 0.117 0.000 0.713 344 G HN 0.626 nan 8.290 nan 0.000 0.515 345 G N -0.818 107.504 108.800 -0.796 0.000 2.489 345 G HA2 0.612 4.572 3.960 -0.001 0.000 0.327 345 G HA3 0.612 4.572 3.960 -0.001 0.000 0.327 345 G C -0.335 174.081 174.900 -0.806 0.000 1.189 345 G CA -0.689 43.331 45.100 -1.801 0.000 0.962 345 G HN 0.244 nan 8.290 nan 0.000 0.486 346 N N -0.684 117.694 118.700 -0.537 0.000 2.463 346 N HA 0.637 5.377 4.740 -0.001 0.000 0.270 346 N C -0.270 175.165 175.510 -0.124 0.000 1.205 346 N CA -0.300 52.633 53.050 -0.196 0.000 0.974 346 N CB 1.563 40.019 38.487 -0.052 0.000 1.197 346 N HN 0.473 nan 8.380 nan 0.000 0.504 347 M N 0.665 120.242 119.600 -0.037 0.000 2.446 347 M HA 0.549 5.028 4.480 -0.001 0.000 0.294 347 M C -2.043 174.248 176.300 -0.013 0.000 1.158 347 M CA -0.673 54.630 55.300 0.004 0.000 0.899 347 M CB 1.750 34.326 32.600 -0.040 0.000 1.687 347 M HN 0.163 nan 8.290 nan 0.000 0.455 348 V N 4.978 124.918 119.914 0.043 0.000 2.482 348 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 348 V C -1.013 175.128 176.094 0.079 0.000 1.026 348 V CA -0.862 61.440 62.300 0.002 0.000 0.856 348 V CB 1.767 33.628 31.823 0.064 0.000 1.001 348 V HN 0.703 nan 8.190 nan 0.000 0.424 349 V N 4.152 124.067 119.914 0.002 0.000 2.383 349 V HA 0.332 4.452 4.120 -0.001 0.000 0.275 349 V C 0.282 176.310 176.094 -0.109 0.000 1.036 349 V CA -0.515 61.730 62.300 -0.092 0.000 0.889 349 V CB 1.465 33.192 31.823 -0.161 0.000 0.985 349 V HN 0.932 nan 8.190 nan 0.000 0.459 350 N N 3.629 122.224 118.700 -0.175 0.000 2.529 350 N HA 0.481 5.220 4.740 -0.001 0.000 0.278 350 N C -1.285 174.032 175.510 -0.322 0.000 1.146 350 N CA -0.081 52.950 53.050 -0.032 0.000 0.980 350 N CB 0.569 39.015 38.487 -0.069 0.000 1.124 350 N HN 0.414 nan 8.380 nan 0.000 0.458 351 F N 0.559 120.675 119.950 0.276 0.000 2.529 351 F HA 0.455 4.981 4.527 -0.000 0.000 0.320 351 F C 0.873 176.884 175.800 0.351 0.000 1.118 351 F CA -0.953 57.230 58.000 0.304 0.000 0.915 351 F CB 2.348 41.550 39.000 0.336 0.000 1.161 351 F HN 0.531 nan 8.300 nan 0.000 0.445 352 G N 3.755 112.846 108.800 0.485 0.000 3.102 352 G HA2 0.529 4.488 3.960 -0.001 0.000 0.345 352 G HA3 0.529 4.488 3.960 -0.001 0.000 0.345 352 G C -3.013 172.099 174.900 0.354 0.000 1.200 352 G CA -1.670 43.716 45.100 0.478 0.000 1.163 352 G HN 0.218 nan 8.290 nan 0.000 0.465 353 P HA 0.018 nan 4.420 nan 0.000 0.267 353 P C 0.302 177.498 177.300 -0.173 0.000 1.200 353 P CA 0.079 62.822 63.100 -0.596 0.000 0.772 353 P CB 0.754 31.638 31.700 -1.360 0.000 0.855 354 Q N 0.891 120.489 119.800 -0.336 0.000 2.443 354 Q HA 0.284 4.624 4.340 -0.001 0.000 0.232 354 Q C 1.508 177.470 176.000 -0.064 0.000 1.026 354 Q CA -0.244 55.276 55.803 -0.472 0.000 0.924 354 Q CB 0.314 28.755 28.738 -0.495 0.000 1.256 354 Q HN 0.467 nan 8.270 nan 0.000 0.519 355 A N 1.532 124.252 122.820 -0.168 0.000 2.019 355 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 355 A C 1.232 178.727 177.584 -0.148 0.000 1.164 355 A CA 1.835 53.822 52.037 -0.083 0.000 0.644 355 A CB -0.395 18.514 19.000 -0.152 0.000 0.805 355 A HN 0.859 nan 8.150 nan 0.000 0.449 356 D N -1.953 118.372 120.400 -0.126 0.000 2.349 356 D HA 0.236 4.876 4.640 -0.001 0.000 0.224 356 D C 1.146 177.441 176.300 -0.007 0.000 1.029 356 D CA 0.864 54.799 54.000 -0.108 0.000 0.879 356 D CB -0.691 40.053 40.800 -0.095 0.000 0.906 356 D HN 0.792 nan 8.370 nan 0.000 0.528 357 G N 0.054 108.914 108.800 0.101 0.000 2.136 357 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.242 357 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.242 357 G C -0.265 174.720 174.900 0.141 0.000 0.989 357 G CA 0.197 45.405 45.100 0.180 0.000 0.682 357 G HN 0.564 nan 8.290 nan 0.000 0.522 358 D N -0.891 119.473 120.400 -0.059 0.000 2.442 358 D HA 0.720 5.359 4.640 -0.001 0.000 0.254 358 D C 0.052 176.117 176.300 -0.392 0.000 1.069 358 D CA -0.764 53.182 54.000 -0.091 0.000 1.017 358 D CB 0.734 41.523 40.800 -0.017 0.000 1.172 358 D HN -0.045 nan 8.370 nan 0.000 0.561 359 F N 0.618 120.451 119.950 -0.196 0.000 2.399 359 F HA 0.348 4.875 4.527 -0.001 0.000 0.334 359 F C 1.198 176.943 175.800 -0.090 0.000 1.097 359 F CA -0.948 56.941 58.000 -0.186 0.000 1.076 359 F CB 0.954 39.803 39.000 -0.252 0.000 1.162 359 F HN 0.143 nan 8.300 nan 0.000 0.495 360 R N 3.770 124.334 120.500 0.106 0.000 2.784 360 R HA 0.130 4.469 4.340 -0.001 0.000 0.266 360 R C -2.181 174.143 176.300 0.041 0.000 1.044 360 R CA -1.019 55.104 56.100 0.039 0.000 1.151 360 R CB -0.186 30.077 30.300 -0.061 0.000 1.037 360 R HN 0.308 nan 8.270 nan 0.000 0.478 361 P HA -0.121 nan 4.420 nan 0.000 0.219 361 P C 0.381 177.698 177.300 0.029 0.000 1.150 361 P CA 1.207 64.317 63.100 0.016 0.000 0.814 361 P CB 0.193 31.896 31.700 0.004 0.000 0.787 362 E N 0.605 120.804 120.200 -0.002 0.000 2.085 362 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 362 E C 2.090 178.780 176.600 0.151 0.000 0.994 362 E CA 1.369 57.813 56.400 0.074 0.000 0.801 362 E CB -0.553 29.189 29.700 0.071 0.000 0.743 362 E HN 0.451 nan 8.360 nan 0.000 0.453 363 E N 0.333 120.633 120.200 0.166 0.000 2.107 363 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 363 E C 1.877 178.608 176.600 0.219 0.000 0.982 363 E CA 0.767 57.350 56.400 0.306 0.000 0.809 363 E CB 0.026 30.023 29.700 0.496 0.000 0.756 363 E HN 0.157 nan 8.360 nan 0.000 0.459 364 K N 0.711 121.166 120.400 0.091 0.000 2.057 364 K HA -0.084 4.236 4.320 -0.001 0.000 0.206 364 K C 2.191 178.804 176.600 0.022 0.000 1.050 364 K CA 1.094 57.379 56.287 -0.004 0.000 0.935 364 K CB -0.101 32.390 32.500 -0.015 0.000 0.715 364 K HN 0.025 nan 8.250 nan 0.000 0.439 365 A N 1.263 124.113 122.820 0.050 0.000 1.902 365 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 365 A C 2.144 179.766 177.584 0.064 0.000 1.181 365 A CA 1.509 53.575 52.037 0.049 0.000 0.623 365 A CB -0.410 18.620 19.000 0.051 0.000 0.818 365 A HN 0.236 nan 8.150 nan 0.000 0.443 366 M N 0.427 120.082 119.600 0.093 0.000 2.067 366 M HA -0.048 4.431 4.480 -0.001 0.000 0.260 366 M C 2.190 178.557 176.300 0.112 0.000 1.069 366 M CA 1.847 57.203 55.300 0.093 0.000 1.117 366 M CB -0.820 31.835 32.600 0.093 0.000 1.334 366 M HN 0.374 nan 8.290 nan 0.000 0.407 367 A N -1.024 121.888 122.820 0.153 0.000 1.873 367 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 367 A C 2.238 179.845 177.584 0.040 0.000 1.193 367 A CA 2.649 54.744 52.037 0.097 0.000 0.629 367 A CB -1.568 17.386 19.000 -0.078 0.000 0.826 367 A HN 0.602 nan 8.150 nan 0.000 0.447 368 T N 0.276 114.842 114.554 0.020 0.000 2.674 368 T HA -0.037 4.312 4.350 -0.001 0.000 0.265 368 T C 2.261 176.996 174.700 0.058 0.000 1.039 368 T CA 1.869 63.983 62.100 0.024 0.000 1.150 368 T CB -0.617 68.260 68.868 0.014 0.000 0.864 368 T HN 0.643 nan 8.240 nan 0.000 0.427 369 A N 1.000 123.860 122.820 0.067 0.000 1.908 369 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 369 A C 2.311 179.971 177.584 0.126 0.000 1.181 369 A CA 1.434 53.525 52.037 0.090 0.000 0.627 369 A CB -0.841 18.202 19.000 0.072 0.000 0.818 369 A HN 0.548 nan 8.150 nan 0.000 0.445 370 I N -0.645 119.989 120.570 0.107 0.000 2.233 370 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 370 I C 2.753 178.980 176.117 0.183 0.000 1.093 370 I CA 0.945 62.324 61.300 0.132 0.000 1.380 370 I CB -0.765 37.287 38.000 0.086 0.000 1.067 370 I HN 0.395 nan 8.210 nan 0.000 0.413 371 G N 1.197 110.072 108.800 0.125 0.000 2.505 371 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.220 371 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.220 371 G C 1.726 176.696 174.900 0.115 0.000 1.145 371 G CA 0.951 46.114 45.100 0.106 0.000 0.761 371 G HN 0.326 nan 8.290 nan 0.000 0.571 372 K N -1.090 119.381 120.400 0.119 0.000 2.057 372 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 372 K C 2.120 178.802 176.600 0.138 0.000 1.049 372 K CA 1.227 57.574 56.287 0.100 0.000 0.931 372 K CB -0.255 32.306 32.500 0.101 0.000 0.714 372 K HN 0.515 nan 8.250 nan 0.000 0.440 373 W N 0.941 122.280 121.300 0.064 0.000 2.407 373 W HA -0.135 4.525 4.660 -0.001 0.000 0.305 373 W C 1.815 178.411 176.519 0.128 0.000 1.196 373 W CA 0.943 58.377 57.345 0.148 0.000 1.311 373 W CB 0.121 29.676 29.460 0.160 0.000 1.135 373 W HN -0.081 nan 8.180 nan 0.000 0.514 374 M N 0.449 120.292 119.600 0.404 0.000 2.108 374 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 374 M C 1.792 178.106 176.300 0.024 0.000 1.066 374 M CA 1.880 57.306 55.300 0.211 0.000 1.107 374 M CB -2.091 30.640 32.600 0.219 0.000 1.356 374 M HN 0.191 nan 8.290 nan 0.000 0.406 375 N N 0.413 119.120 118.700 0.012 0.000 2.149 375 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 375 N C 1.740 177.123 175.510 -0.211 0.000 1.019 375 N CA 1.493 54.508 53.050 -0.057 0.000 0.857 375 N CB 0.055 38.513 38.487 -0.048 0.000 0.997 375 N HN 0.311 nan 8.380 nan 0.000 0.426 376 R N -1.901 118.352 120.500 -0.412 0.000 2.100 376 R HA 0.010 4.349 4.340 -0.001 0.000 0.220 376 R C 0.743 176.490 176.300 -0.922 0.000 1.091 376 R CA 1.071 56.700 56.100 -0.786 0.000 0.986 376 R CB 0.065 29.602 30.300 -1.272 0.000 0.888 376 R HN 0.392 nan 8.270 nan 0.000 0.444 377 Y N -1.927 118.016 120.300 -0.594 0.000 2.527 377 Y HA 0.300 4.850 4.550 -0.001 0.000 0.247 377 Y C 1.829 177.406 175.900 -0.539 0.000 1.138 377 Y CA -0.303 57.346 58.100 -0.752 0.000 1.228 377 Y CB 0.396 37.908 38.460 -1.579 0.000 1.252 377 Y HN 0.040 nan 8.280 nan 0.000 0.531 378 G N 0.479 109.133 108.800 -0.244 0.000 2.498 378 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 378 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 378 G C 1.718 176.474 174.900 -0.241 0.000 1.119 378 G CA 0.742 45.676 45.100 -0.277 0.000 0.766 378 G HN 0.298 nan 8.290 nan 0.000 0.552 379 K N 0.568 120.872 120.400 -0.161 0.000 2.280 379 K HA 0.050 4.369 4.320 -0.001 0.000 0.202 379 K C 2.315 178.618 176.600 -0.495 0.000 1.047 379 K CA 0.963 57.143 56.287 -0.178 0.000 0.942 379 K CB -0.154 32.260 32.500 -0.143 0.000 0.739 379 K HN 0.254 nan 8.250 nan 0.000 0.457 380 A N 0.126 122.564 122.820 -0.636 0.000 2.251 380 A HA 0.106 4.426 4.320 -0.001 0.000 0.209 380 A C 1.378 178.816 177.584 -0.243 0.000 1.187 380 A CA 0.210 51.795 52.037 -0.753 0.000 0.823 380 A CB 0.329 19.007 19.000 -0.536 0.000 0.846 380 A HN 0.131 nan 8.150 nan 0.000 0.486 381 V N -2.172 117.606 119.914 -0.226 0.000 3.054 381 V HA 0.114 4.233 4.120 -0.001 0.000 0.227 381 V C 0.342 176.355 176.094 -0.135 0.000 1.252 381 V CA -0.187 62.004 62.300 -0.181 0.000 1.279 381 V CB -0.879 30.769 31.823 -0.292 0.000 1.118 381 V HN 0.400 nan 8.190 nan 0.000 0.504 382 Y N 1.199 121.504 120.300 0.008 0.000 2.717 382 Y HA 0.337 4.886 4.550 -0.001 0.000 0.330 382 Y C 1.302 177.217 175.900 0.024 0.000 1.217 382 Y CA 0.100 58.207 58.100 0.012 0.000 1.506 382 Y CB -0.594 37.868 38.460 0.003 0.000 1.268 382 Y HN 0.413 nan 8.280 nan 0.000 0.561 383 A N 0.729 123.664 122.820 0.192 0.000 2.790 383 A HA -0.276 4.044 4.320 -0.001 0.000 0.277 383 A C 0.369 178.029 177.584 0.128 0.000 1.435 383 A CA 0.827 52.944 52.037 0.134 0.000 0.877 383 A CB -2.192 16.882 19.000 0.124 0.000 1.007 383 A HN 0.667 nan 8.150 nan 0.000 0.613 384 C N -0.730 118.641 119.300 0.118 0.000 2.354 384 C HA 0.907 5.367 4.460 -0.001 0.000 0.381 384 C C 0.529 175.590 174.990 0.120 0.000 1.240 384 C CA -0.021 59.080 59.018 0.139 0.000 2.089 384 C CB 1.535 29.367 27.740 0.152 0.000 2.234 384 C HN 0.761 nan 8.230 nan 0.000 0.544 385 D N -2.291 118.195 120.400 0.144 0.000 2.713 385 D HA 0.196 4.835 4.640 -0.001 0.000 0.306 385 D C -1.486 174.943 176.300 0.214 0.000 1.299 385 D CA -0.471 53.625 54.000 0.159 0.000 0.823 385 D CB 0.742 41.632 40.800 0.151 0.000 1.353 385 D HN 0.472 nan 8.370 nan 0.000 0.447 386 Y N 1.274 121.643 120.300 0.115 0.000 2.810 386 Y HA 0.293 4.843 4.550 -0.001 0.000 0.332 386 Y C 0.819 176.794 175.900 0.125 0.000 1.243 386 Y CA 0.739 58.919 58.100 0.134 0.000 1.537 386 Y CB 0.732 39.270 38.460 0.130 0.000 1.265 386 Y HN 0.361 nan 8.280 nan 0.000 0.572 387 A N 4.488 127.109 122.820 -0.331 0.000 2.132 387 A HA 0.288 4.607 4.320 -0.001 0.000 0.213 387 A C 1.845 179.159 177.584 -0.450 0.000 1.154 387 A CA 0.669 52.505 52.037 -0.335 0.000 0.753 387 A CB -0.976 17.858 19.000 -0.277 0.000 0.826 387 A HN 1.842 nan 8.150 nan 0.000 0.469 388 G N -2.247 105.826 108.800 -1.212 0.000 2.136 388 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 388 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 388 G C -0.116 174.695 174.900 -0.147 0.000 0.989 388 G CA 0.306 45.014 45.100 -0.653 0.000 0.682 388 G HN 0.289 nan 8.290 nan 0.000 0.522 389 F N 0.881 120.594 119.950 -0.395 0.000 2.425 389 F HA 0.532 5.058 4.527 -0.001 0.000 0.331 389 F C 0.943 176.697 175.800 -0.077 0.000 1.085 389 F CA -1.317 56.484 58.000 -0.332 0.000 1.028 389 F CB 1.122 39.586 39.000 -0.893 0.000 1.177 389 F HN 0.068 nan 8.300 nan 0.000 0.487 390 E N 1.589 121.860 120.200 0.117 0.000 2.415 390 E HA -0.012 4.338 4.350 -0.001 0.000 0.263 390 E C -0.336 176.410 176.600 0.244 0.000 0.995 390 E CA -0.267 56.226 56.400 0.154 0.000 0.915 390 E CB 0.624 30.378 29.700 0.089 0.000 0.951 390 E HN 0.267 nan 8.360 nan 0.000 0.449 391 K N 3.280 123.772 120.400 0.153 0.000 2.484 391 K HA -0.075 4.244 4.320 -0.001 0.000 0.280 391 K C -0.503 176.019 176.600 -0.131 0.000 1.013 391 K CA 0.573 56.873 56.287 0.021 0.000 1.029 391 K CB 0.474 32.946 32.500 -0.048 0.000 0.902 391 K HN 0.252 nan 8.250 nan 0.000 0.481 392 Q N 2.675 122.213 119.800 -0.436 0.000 2.359 392 Q HA 0.195 4.535 4.340 -0.001 0.000 0.275 392 Q C -0.021 175.479 176.000 -0.833 0.000 1.082 392 Q CA -0.658 54.783 55.803 -0.602 0.000 0.849 392 Q CB 1.395 29.705 28.738 -0.714 0.000 1.377 392 Q HN 0.624 nan 8.270 nan 0.000 0.452 393 D N 0.457 120.521 120.400 -0.560 0.000 2.219 393 D HA -0.106 4.533 4.640 -0.001 0.000 0.205 393 D C 1.591 177.667 176.300 -0.372 0.000 0.970 393 D CA 0.849 54.619 54.000 -0.384 0.000 0.851 393 D CB 0.128 40.830 40.800 -0.164 0.000 0.943 393 D HN 0.640 nan 8.370 nan 0.000 0.488 394 W N 0.767 121.972 121.300 -0.157 0.000 2.699 394 W HA 0.291 4.950 4.660 -0.001 0.000 0.249 394 W C 0.622 177.022 176.519 -0.198 0.000 1.280 394 W CA 0.443 57.693 57.345 -0.158 0.000 1.345 394 W CB -0.145 29.228 29.460 -0.144 0.000 1.128 394 W HN -0.040 nan 8.180 nan 0.000 0.642 395 G N 0.327 108.869 108.800 -0.430 0.000 2.491 395 G HA2 0.254 4.214 3.960 -0.001 0.000 0.183 395 G HA3 0.254 4.214 3.960 -0.001 0.000 0.183 395 G C -2.053 172.322 174.900 -0.876 0.000 1.221 395 G CA -0.957 43.946 45.100 -0.329 0.000 0.996 395 G HN 0.115 nan 8.290 nan 0.000 0.474 396 Y N -0.800 119.472 120.300 -0.046 0.000 2.576 396 Y HA 0.746 5.295 4.550 -0.001 0.000 0.346 396 Y C -0.827 175.077 175.900 0.007 0.000 1.018 396 Y CA -0.882 57.156 58.100 -0.104 0.000 1.050 396 Y CB 1.929 40.413 38.460 0.039 0.000 1.280 396 Y HN 0.534 nan 8.280 nan 0.000 0.474 397 Y N 0.286 120.761 120.300 0.292 0.000 2.361 397 Y HA 0.585 5.134 4.550 -0.001 0.000 0.332 397 Y C 0.396 176.407 175.900 0.184 0.000 1.101 397 Y CA -0.920 57.302 58.100 0.204 0.000 1.137 397 Y CB 1.901 40.360 38.460 -0.002 0.000 1.207 397 Y HN 0.568 nan 8.280 nan 0.000 0.463 398 T N 0.165 114.929 114.554 0.349 0.000 2.924 398 T HA 0.625 4.975 4.350 -0.001 0.000 0.291 398 T C -0.909 173.936 174.700 0.243 0.000 1.045 398 T CA -1.236 61.032 62.100 0.280 0.000 1.015 398 T CB 2.093 71.121 68.868 0.267 0.000 1.103 398 T HN 0.694 nan 8.240 nan 0.000 0.496 399 R N 0.696 121.296 120.500 0.167 0.000 2.445 399 R HA 0.629 4.968 4.340 -0.001 0.000 0.308 399 R C 0.553 176.952 176.300 0.164 0.000 0.961 399 R CA -0.548 55.599 56.100 0.079 0.000 0.862 399 R CB 0.974 31.280 30.300 0.011 0.000 1.144 399 R HN 0.984 nan 8.270 nan 0.000 0.447 400 G N 1.909 110.800 108.800 0.151 0.000 2.616 400 G HA2 0.059 4.019 3.960 -0.001 0.000 0.268 400 G HA3 0.059 4.019 3.960 -0.001 0.000 0.268 400 G C 0.103 175.066 174.900 0.105 0.000 1.213 400 G CA -0.532 44.696 45.100 0.212 0.000 0.926 400 G HN 0.720 nan 8.290 nan 0.000 0.523 401 K N -0.550 119.913 120.400 0.105 0.000 2.148 401 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 401 K C 0.661 177.292 176.600 0.051 0.000 1.050 401 K CA 1.182 57.515 56.287 0.076 0.000 0.942 401 K CB -0.017 32.528 32.500 0.075 0.000 0.724 401 K HN 0.487 nan 8.250 nan 0.000 0.446 402 N N 1.432 120.157 118.700 0.041 0.000 2.761 402 N HA 0.041 4.781 4.740 -0.001 0.000 0.317 402 N C -1.314 174.192 175.510 -0.007 0.000 1.546 402 N CA -0.218 52.844 53.050 0.020 0.000 1.015 402 N CB 0.949 39.450 38.487 0.023 0.000 1.343 402 N HN -0.025 nan 8.380 nan 0.000 0.504 403 D N 0.215 120.606 120.400 -0.015 0.000 2.955 403 D HA -0.175 4.465 4.640 -0.001 0.000 0.226 403 D C -0.605 175.625 176.300 -0.116 0.000 1.178 403 D CA 1.242 55.214 54.000 -0.047 0.000 0.808 403 D CB -1.128 39.658 40.800 -0.022 0.000 1.099 403 D HN 0.511 nan 8.370 nan 0.000 0.421 404 E N -0.278 119.819 120.200 -0.171 0.000 2.376 404 E HA 0.339 4.689 4.350 -0.001 0.000 0.266 404 E C 0.128 176.397 176.600 -0.552 0.000 1.009 404 E CA -0.094 56.072 56.400 -0.390 0.000 0.902 404 E CB 1.035 30.438 29.700 -0.495 0.000 0.972 404 E HN -0.017 nan 8.360 nan 0.000 0.439 405 V N 4.563 124.150 119.914 -0.546 0.000 2.409 405 V HA 0.253 4.373 4.120 -0.001 0.000 0.291 405 V C -1.109 174.746 176.094 -0.398 0.000 1.020 405 V CA -0.763 61.267 62.300 -0.450 0.000 0.848 405 V CB 0.307 31.861 31.823 -0.447 0.000 0.990 405 V HN 0.566 nan 8.190 nan 0.000 0.430 406 Y N 4.532 124.841 120.300 0.015 0.000 2.331 406 Y HA 0.601 5.151 4.550 -0.001 0.000 0.338 406 Y C 0.358 176.313 175.900 0.092 0.000 0.992 406 Y CA -0.872 57.253 58.100 0.042 0.000 1.121 406 Y CB 1.647 40.140 38.460 0.055 0.000 1.184 406 Y HN 0.507 nan 8.280 nan 0.000 0.469 407 M N 4.239 123.930 119.600 0.153 0.000 2.080 407 M HA 0.396 4.875 4.480 -0.001 0.000 0.350 407 M C -1.010 175.278 176.300 -0.020 0.000 1.173 407 M CA -0.576 54.721 55.300 -0.005 0.000 1.052 407 M CB 0.667 33.024 32.600 -0.405 0.000 1.577 407 M HN 0.268 nan 8.290 nan 0.000 0.455 408 V N 4.950 124.970 119.914 0.176 0.000 2.318 408 V HA 0.269 4.388 4.120 -0.001 0.000 0.271 408 V C -0.034 176.093 176.094 0.056 0.000 1.030 408 V CA -0.791 61.565 62.300 0.093 0.000 0.844 408 V CB 1.085 33.104 31.823 0.327 0.000 1.015 408 V HN 0.575 nan 8.190 nan 0.000 0.460 409 V N 6.111 125.759 119.914 -0.444 0.000 2.368 409 V HA 0.314 4.433 4.120 -0.001 0.000 0.266 409 V C 0.378 176.185 176.094 -0.479 0.000 1.045 409 V CA 0.228 62.254 62.300 -0.458 0.000 0.899 409 V CB 0.641 31.826 31.823 -1.063 0.000 1.006 409 V HN 0.809 nan 8.190 nan 0.000 0.470 410 F N 1.745 121.652 119.950 -0.072 0.000 2.622 410 F HA 0.280 4.806 4.527 -0.001 0.000 0.288 410 F C 1.157 176.934 175.800 -0.038 0.000 1.120 410 F CA 0.022 57.994 58.000 -0.048 0.000 1.423 410 F CB 0.500 39.482 39.000 -0.029 0.000 1.127 410 F HN 0.432 nan 8.300 nan 0.000 0.588 411 N N 1.387 120.169 118.700 0.137 0.000 2.518 411 N HA 0.134 4.873 4.740 -0.001 0.000 0.254 411 N C -0.916 174.621 175.510 0.045 0.000 0.979 411 N CA -0.299 52.794 53.050 0.072 0.000 0.930 411 N CB 1.463 39.978 38.487 0.047 0.000 1.152 411 N HN 0.033 nan 8.380 nan 0.000 0.505 412 Q N 3.264 123.057 119.800 -0.012 0.000 2.281 412 Q HA 0.208 4.547 4.340 -0.001 0.000 0.267 412 Q C -2.219 173.692 176.000 -0.149 0.000 1.053 412 Q CA -1.052 54.720 55.803 -0.051 0.000 0.905 412 Q CB 0.542 29.244 28.738 -0.060 0.000 1.195 412 Q HN 0.349 nan 8.270 nan 0.000 0.398 413 P HA -0.013 nan 4.420 nan 0.000 0.276 413 P C -0.422 176.814 177.300 -0.107 0.000 1.243 413 P CA -0.004 63.069 63.100 -0.045 0.000 0.768 413 P CB 0.564 32.299 31.700 0.059 0.000 0.856 414 Y N 1.510 121.841 120.300 0.051 0.000 2.241 414 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 414 Y C 2.761 178.682 175.900 0.035 0.000 1.166 414 Y CA 2.265 60.389 58.100 0.038 0.000 1.203 414 Y CB -1.069 37.410 38.460 0.032 0.000 0.977 414 Y HN 0.421 nan 8.280 nan 0.000 0.529 415 S N -0.354 115.446 115.700 0.166 0.000 2.469 415 S HA -0.208 4.261 4.470 -0.001 0.000 0.238 415 S C 0.862 175.507 174.600 0.075 0.000 0.998 415 S CA 1.061 59.327 58.200 0.110 0.000 0.957 415 S CB -0.465 62.793 63.200 0.096 0.000 0.764 415 S HN 0.626 nan 8.310 nan 0.000 0.514 416 E N -0.705 119.527 120.200 0.054 0.000 3.286 416 E HA -0.196 4.154 4.350 -0.001 0.000 0.292 416 E C -0.269 176.342 176.600 0.019 0.000 0.928 416 E CA 0.604 57.020 56.400 0.027 0.000 0.982 416 E CB -1.385 28.334 29.700 0.030 0.000 1.500 416 E HN 0.639 nan 8.360 nan 0.000 0.441 417 R N 0.154 120.671 120.500 0.029 0.000 2.538 417 R HA 0.495 4.835 4.340 -0.001 0.000 0.292 417 R C -0.778 175.538 176.300 0.028 0.000 1.008 417 R CA -0.588 55.528 56.100 0.028 0.000 0.896 417 R CB 1.315 31.647 30.300 0.052 0.000 1.187 417 R HN -0.066 nan 8.270 nan 0.000 0.440 418 L N 4.912 126.108 121.223 -0.046 0.000 2.255 418 L HA 0.456 4.795 4.340 -0.001 0.000 0.289 418 L C -0.007 176.917 176.870 0.090 0.000 1.046 418 L CA -0.505 54.251 54.840 -0.140 0.000 0.816 418 L CB 0.939 42.604 42.059 -0.656 0.000 1.197 418 L HN 0.472 nan 8.230 nan 0.000 0.427 419 I N 3.949 124.719 120.570 0.334 0.000 2.598 419 I HA 0.059 4.229 4.170 -0.001 0.000 0.284 419 I C -0.158 176.286 176.117 0.544 0.000 1.140 419 I CA 0.079 61.596 61.300 0.362 0.000 1.420 419 I CB 0.806 38.973 38.000 0.280 0.000 1.387 419 I HN 0.267 nan 8.210 nan 0.000 0.553 420 V N 6.457 126.648 119.914 0.461 0.000 2.349 420 V HA 0.364 4.484 4.120 -0.001 0.000 0.284 420 V C 0.406 176.770 176.094 0.450 0.000 1.014 420 V CA -0.731 61.919 62.300 0.583 0.000 0.826 420 V CB 1.189 33.342 31.823 0.550 0.000 1.009 420 V HN 0.769 nan 8.190 nan 0.000 0.431 421 K N 2.129 122.745 120.400 0.360 0.000 2.253 421 K HA 0.662 4.982 4.320 -0.001 0.000 0.277 421 K C 0.356 176.967 176.600 0.018 0.000 1.053 421 K CA -0.268 56.122 56.287 0.172 0.000 0.892 421 K CB 0.750 33.311 32.500 0.102 0.000 1.102 421 K HN 0.842 nan 8.250 nan 0.000 0.469 422 T N 1.008 115.529 114.554 -0.055 0.000 2.899 422 T HA 0.629 4.979 4.350 -0.001 0.000 0.284 422 T C -2.235 172.203 174.700 -0.436 0.000 1.004 422 T CA -1.691 60.144 62.100 -0.443 0.000 1.043 422 T CB 1.046 69.829 68.868 -0.142 0.000 1.013 422 T HN 0.406 nan 8.240 nan 0.000 0.518 423 P HA 0.391 nan 4.420 nan 0.000 0.274 423 P C -0.250 176.931 177.300 -0.199 0.000 1.256 423 P CA -0.581 62.313 63.100 -0.343 0.000 0.795 423 P CB -0.020 31.465 31.700 -0.358 0.000 1.038 424 K N 0.329 120.656 120.400 -0.121 0.000 2.451 424 K HA 0.407 4.727 4.320 -0.001 0.000 0.280 424 K C 1.306 177.869 176.600 -0.061 0.000 1.020 424 K CA 0.256 56.500 56.287 -0.072 0.000 1.008 424 K CB -1.463 31.008 32.500 -0.049 0.000 0.917 424 K HN 0.948 nan 8.250 nan 0.000 0.478 425 G N 0.422 109.200 108.800 -0.038 0.000 2.241 425 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.244 425 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.244 425 G C 0.175 175.066 174.900 -0.015 0.000 0.998 425 G CA 0.152 45.239 45.100 -0.021 0.000 0.621 425 G HN 0.737 nan 8.290 nan 0.000 0.519 426 I N 2.885 123.433 120.570 -0.036 0.000 2.331 426 I HA 0.458 4.628 4.170 -0.001 0.000 0.292 426 I C 0.764 176.907 176.117 0.042 0.000 0.998 426 I CA 0.114 61.401 61.300 -0.021 0.000 1.267 426 I CB 0.766 38.709 38.000 -0.095 0.000 1.386 426 I HN 0.307 nan 8.210 nan 0.000 0.476 427 T N 3.240 117.828 114.554 0.058 0.000 2.856 427 T HA 0.636 4.986 4.350 -0.001 0.000 0.283 427 T C -0.273 174.396 174.700 -0.053 0.000 1.008 427 T CA -0.754 61.407 62.100 0.101 0.000 0.997 427 T CB 2.115 71.049 68.868 0.110 0.000 0.992 427 T HN 0.166 nan 8.240 nan 0.000 0.454 428 V N 3.129 122.830 119.914 -0.356 0.000 2.406 428 V HA 0.240 4.359 4.120 -0.001 0.000 0.272 428 V C 1.067 176.999 176.094 -0.270 0.000 1.043 428 V CA -0.161 61.874 62.300 -0.441 0.000 0.915 428 V CB 0.682 32.029 31.823 -0.794 0.000 0.988 428 V HN 1.046 nan 8.190 nan 0.000 0.466 429 E N 3.114 123.233 120.200 -0.135 0.000 2.251 429 E HA 0.161 4.511 4.350 -0.001 0.000 0.194 429 E C 0.572 177.136 176.600 -0.061 0.000 0.964 429 E CA 0.325 56.684 56.400 -0.068 0.000 0.868 429 E CB 0.706 30.383 29.700 -0.037 0.000 0.828 429 E HN 0.595 nan 8.360 nan 0.000 0.481 430 K N -0.433 119.921 120.400 -0.077 0.000 2.587 430 K HA 0.558 4.877 4.320 -0.001 0.000 0.276 430 K C -2.073 174.486 176.600 -0.067 0.000 0.956 430 K CA -0.519 55.733 56.287 -0.058 0.000 0.857 430 K CB 2.071 34.548 32.500 -0.039 0.000 1.431 430 K HN -0.011 nan 8.250 nan 0.000 0.420 431 A N 1.532 124.322 122.820 -0.051 0.000 2.386 431 A HA 0.765 5.084 4.320 -0.001 0.000 0.311 431 A C -1.273 176.294 177.584 -0.028 0.000 1.068 431 A CA -0.549 51.460 52.037 -0.047 0.000 0.743 431 A CB 1.889 20.859 19.000 -0.049 0.000 1.258 431 A HN 0.529 nan 8.150 nan 0.000 0.429 432 T N 2.070 116.615 114.554 -0.015 0.000 2.921 432 T HA 0.416 4.766 4.350 -0.001 0.000 0.297 432 T C -0.795 173.916 174.700 0.018 0.000 1.013 432 T CA -0.382 61.716 62.100 -0.002 0.000 0.990 432 T CB 1.192 70.061 68.868 0.001 0.000 1.023 432 T HN 0.623 nan 8.240 nan 0.000 0.447 433 L N 3.923 125.153 121.223 0.011 0.000 2.410 433 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 433 L C 1.217 178.109 176.870 0.038 0.000 1.144 433 L CA -0.070 54.788 54.840 0.030 0.000 0.863 433 L CB 0.368 42.421 42.059 -0.011 0.000 1.140 433 L HN 0.711 nan 8.230 nan 0.000 0.463 434 L N 3.593 124.864 121.223 0.080 0.000 2.046 434 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 434 L C 2.287 179.145 176.870 -0.019 0.000 1.077 434 L CA 2.421 57.296 54.840 0.058 0.000 0.747 434 L CB -0.510 41.608 42.059 0.098 0.000 0.896 434 L HN 0.984 nan 8.230 nan 0.000 0.432 435 T N -4.564 109.965 114.554 -0.040 0.000 2.708 435 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 435 T C 1.662 176.312 174.700 -0.083 0.000 1.037 435 T CA 1.754 63.780 62.100 -0.122 0.000 1.146 435 T CB -1.130 67.649 68.868 -0.148 0.000 0.865 435 T HN 0.528 nan 8.240 nan 0.000 0.435 436 T N -2.483 112.039 114.554 -0.054 0.000 3.037 436 T HA 0.483 4.832 4.350 -0.001 0.000 0.251 436 T C 1.997 176.675 174.700 -0.037 0.000 1.079 436 T CA 0.728 62.798 62.100 -0.050 0.000 1.067 436 T CB -0.265 68.573 68.868 -0.050 0.000 0.948 436 T HN 0.961 nan 8.240 nan 0.000 0.496 437 G N 2.355 111.140 108.800 -0.026 0.000 2.184 437 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.264 437 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.264 437 G C -0.066 174.824 174.900 -0.017 0.000 0.975 437 G CA 0.360 45.450 45.100 -0.017 0.000 0.642 437 G HN 1.088 nan 8.290 nan 0.000 0.536 438 E N 0.919 121.105 120.200 -0.023 0.000 2.398 438 E HA 0.380 4.729 4.350 -0.001 0.000 0.263 438 E C -0.264 176.323 176.600 -0.020 0.000 1.046 438 E CA -0.133 56.252 56.400 -0.024 0.000 0.908 438 E CB 0.744 30.425 29.700 -0.033 0.000 0.963 438 E HN 0.200 nan 8.360 nan 0.000 0.431 439 D N 2.314 122.703 120.400 -0.019 0.000 2.382 439 D HA 0.173 4.812 4.640 -0.001 0.000 0.245 439 D C -0.706 175.582 176.300 -0.019 0.000 1.120 439 D CA -0.180 53.810 54.000 -0.017 0.000 0.890 439 D CB 0.611 41.403 40.800 -0.014 0.000 1.201 439 D HN 0.336 nan 8.370 nan 0.000 0.433 440 I N 2.902 123.461 120.570 -0.019 0.000 2.466 440 I HA 0.128 4.298 4.170 -0.001 0.000 0.289 440 I C 0.074 176.183 176.117 -0.014 0.000 1.026 440 I CA -0.632 60.656 61.300 -0.020 0.000 1.078 440 I CB 1.585 39.570 38.000 -0.024 0.000 1.249 440 I HN 0.351 nan 8.210 nan 0.000 0.429 441 T N 5.587 120.137 114.554 -0.007 0.000 2.871 441 T HA 0.205 4.554 4.350 -0.001 0.000 0.296 441 T C 0.267 174.977 174.700 0.018 0.000 0.998 441 T CA -0.026 62.078 62.100 0.007 0.000 1.162 441 T CB 0.344 69.218 68.868 0.011 0.000 0.947 441 T HN 0.273 nan 8.240 nan 0.000 0.536 442 V N 4.805 124.738 119.914 0.032 0.000 2.417 442 V HA 0.445 4.564 4.120 -0.001 0.000 0.291 442 V C 0.011 176.179 176.094 0.123 0.000 1.024 442 V CA -0.780 61.562 62.300 0.071 0.000 0.861 442 V CB 1.826 33.667 31.823 0.030 0.000 0.985 442 V HN 0.666 nan 8.190 nan 0.000 0.436 443 V N 3.851 123.859 119.914 0.158 0.000 2.448 443 V HA 0.362 4.481 4.120 -0.001 0.000 0.295 443 V C 0.144 176.337 176.094 0.165 0.000 1.025 443 V CA -0.669 61.712 62.300 0.135 0.000 0.859 443 V CB 1.770 33.640 31.823 0.077 0.000 0.988 443 V HN 0.965 nan 8.190 nan 0.000 0.431 444 E N 2.565 122.826 120.200 0.101 0.000 2.324 444 E HA 0.121 4.470 4.350 -0.001 0.000 0.271 444 E C 0.907 177.432 176.600 -0.126 0.000 1.028 444 E CA 0.338 56.649 56.400 -0.149 0.000 0.890 444 E CB 1.204 30.802 29.700 -0.170 0.000 1.004 444 E HN 0.903 nan 8.360 nan 0.000 0.431 445 T N 0.425 114.882 114.554 -0.163 0.000 3.033 445 T HA 0.074 4.423 4.350 -0.001 0.000 0.248 445 T C 0.890 175.534 174.700 -0.093 0.000 1.040 445 T CA 0.477 62.529 62.100 -0.080 0.000 1.133 445 T CB 0.530 69.381 68.868 -0.030 0.000 0.895 445 T HN 0.401 nan 8.240 nan 0.000 0.465 446 T N 0.197 114.663 114.554 -0.147 0.000 2.769 446 T HA 0.481 4.830 4.350 -0.001 0.000 0.306 446 T C -1.604 172.994 174.700 -0.170 0.000 1.400 446 T CA -0.912 61.116 62.100 -0.120 0.000 1.007 446 T CB 1.688 70.514 68.868 -0.070 0.000 1.392 446 T HN 0.280 nan 8.240 nan 0.000 0.500 447 R N 2.374 122.804 120.500 -0.117 0.000 2.504 447 R HA 0.019 4.359 4.340 -0.001 0.000 0.302 447 R C 0.644 176.874 176.300 -0.117 0.000 0.893 447 R CA 1.946 57.982 56.100 -0.107 0.000 1.138 447 R CB -1.632 28.632 30.300 -0.061 0.000 0.880 447 R HN 0.859 nan 8.270 nan 0.000 0.415 448 N N 1.379 119.999 118.700 -0.132 0.000 2.776 448 N HA -0.246 4.494 4.740 -0.001 0.000 0.250 448 N C -1.105 174.363 175.510 -0.071 0.000 1.112 448 N CA 1.280 54.292 53.050 -0.064 0.000 0.733 448 N CB -0.603 37.859 38.487 -0.042 0.000 1.097 448 N HN 0.781 nan 8.380 nan 0.000 0.558 449 E N -0.394 119.639 120.200 -0.277 0.000 2.352 449 E HA 0.471 4.821 4.350 -0.001 0.000 0.280 449 E C -1.609 174.762 176.600 -0.381 0.000 0.930 449 E CA -0.614 55.704 56.400 -0.137 0.000 0.765 449 E CB 1.378 31.044 29.700 -0.057 0.000 1.219 449 E HN 0.140 nan 8.360 nan 0.000 0.434 450 Y N 0.983 121.338 120.300 0.092 0.000 2.534 450 Y HA 0.371 4.921 4.550 -0.001 0.000 0.345 450 Y C -0.287 175.667 175.900 0.090 0.000 1.031 450 Y CA -1.123 57.027 58.100 0.083 0.000 1.022 450 Y CB 1.892 40.408 38.460 0.093 0.000 1.292 450 Y HN 0.362 nan 8.280 nan 0.000 0.459 451 N N 1.515 120.341 118.700 0.210 0.000 2.439 451 N HA 0.390 5.130 4.740 -0.001 0.000 0.249 451 N C -1.234 174.348 175.510 0.119 0.000 1.003 451 N CA -0.313 52.822 53.050 0.141 0.000 0.942 451 N CB 1.626 40.168 38.487 0.091 0.000 1.115 451 N HN 0.308 nan 8.380 nan 0.000 0.505 452 V N 1.770 121.726 119.914 0.069 0.000 2.406 452 V HA 0.238 4.358 4.120 -0.001 0.000 0.272 452 V C 0.680 176.757 176.094 -0.029 0.000 1.043 452 V CA -0.631 61.670 62.300 0.002 0.000 0.915 452 V CB 1.135 32.919 31.823 -0.064 0.000 0.988 452 V HN 0.539 nan 8.190 nan 0.000 0.466 453 S N 3.561 119.252 115.700 -0.014 0.000 2.562 453 S HA 0.276 4.746 4.470 -0.001 0.000 0.281 453 S C 0.268 174.849 174.600 -0.032 0.000 1.333 453 S CA -0.539 57.651 58.200 -0.016 0.000 1.052 453 S CB 1.269 64.465 63.200 -0.007 0.000 0.884 453 S HN 0.838 nan 8.310 nan 0.000 0.506 454 V N 1.989 121.888 119.914 -0.025 0.000 3.139 454 V HA 0.329 4.449 4.120 -0.001 0.000 0.307 454 V C -2.439 173.619 176.094 -0.060 0.000 1.095 454 V CA -1.706 60.585 62.300 -0.015 0.000 1.160 454 V CB -0.735 31.087 31.823 -0.002 0.000 1.003 454 V HN 0.565 nan 8.190 nan 0.000 0.489 455 P HA 0.188 nan 4.420 nan 0.000 0.272 455 P C 0.592 177.823 177.300 -0.114 0.000 1.230 455 P CA -0.394 62.622 63.100 -0.139 0.000 0.788 455 P CB 0.482 32.042 31.700 -0.233 0.000 0.949 456 K N 1.126 121.475 120.400 -0.084 0.000 2.103 456 K HA -0.119 4.201 4.320 -0.001 0.000 0.207 456 K C 0.004 176.561 176.600 -0.071 0.000 1.048 456 K CA 1.426 57.676 56.287 -0.061 0.000 0.930 456 K CB 0.039 32.511 32.500 -0.046 0.000 0.716 456 K HN 0.358 nan 8.250 nan 0.000 0.444 457 K N 1.936 122.279 120.400 -0.095 0.000 2.265 457 K HA 0.112 4.431 4.320 -0.001 0.000 0.267 457 K C -0.762 175.751 176.600 -0.145 0.000 0.994 457 K CA -0.741 55.489 56.287 -0.095 0.000 0.860 457 K CB 1.275 33.728 32.500 -0.078 0.000 1.099 457 K HN -0.009 nan 8.250 nan 0.000 0.448 458 N N 3.950 122.577 118.700 -0.122 0.000 2.414 458 N HA -0.007 4.732 4.740 -0.001 0.000 0.268 458 N C -1.730 173.682 175.510 -0.163 0.000 1.286 458 N CA -1.113 51.845 53.050 -0.153 0.000 0.896 458 N CB 0.836 39.277 38.487 -0.077 0.000 1.093 458 N HN 0.332 nan 8.380 nan 0.000 0.480 459 P HA 0.064 nan 4.420 nan 0.000 0.228 459 P C 0.556 177.838 177.300 -0.031 0.000 1.151 459 P CA 0.904 63.898 63.100 -0.177 0.000 0.770 459 P CB 0.053 31.573 31.700 -0.300 0.000 0.786 460 G N -0.249 108.545 108.800 -0.009 0.000 2.162 460 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.260 460 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.260 460 G C -0.095 174.855 174.900 0.082 0.000 0.976 460 G CA 0.451 45.573 45.100 0.036 0.000 0.655 460 G HN 0.567 nan 8.290 nan 0.000 0.533 461 E N -1.606 118.669 120.200 0.124 0.000 2.409 461 E HA 0.552 4.901 4.350 -0.001 0.000 0.280 461 E C -3.331 173.359 176.600 0.150 0.000 1.079 461 E CA -2.249 54.244 56.400 0.155 0.000 0.840 461 E CB 0.668 30.504 29.700 0.226 0.000 1.309 461 E HN 0.023 nan 8.360 nan 0.000 0.447 462 P HA 0.073 nan 4.420 nan 0.000 0.265 462 P C -1.346 175.787 177.300 -0.277 0.000 1.193 462 P CA 0.496 63.425 63.100 -0.286 0.000 0.765 462 P CB -0.196 31.050 31.700 -0.756 0.000 0.823 463 Y N 0.113 120.105 120.300 -0.514 0.000 2.677 463 Y HA 0.795 5.344 4.550 -0.001 0.000 0.334 463 Y C -1.540 174.092 175.900 -0.446 0.000 1.154 463 Y CA -1.519 56.168 58.100 -0.689 0.000 1.070 463 Y CB 0.715 39.016 38.460 -0.265 0.000 1.294 463 Y HN 0.071 nan 8.280 nan 0.000 0.475 464 V N 2.688 122.561 119.914 -0.069 0.000 2.656 464 V HA 0.511 4.630 4.120 -0.001 0.000 0.307 464 V C -0.643 175.534 176.094 0.137 0.000 1.051 464 V CA -0.823 61.471 62.300 -0.011 0.000 0.893 464 V CB 1.854 33.698 31.823 0.035 0.000 0.999 464 V HN 0.707 nan 8.190 nan 0.000 0.426 465 I N 3.532 124.138 120.570 0.061 0.000 2.436 465 I HA 0.434 4.603 4.170 -0.001 0.000 0.289 465 I C -0.327 175.834 176.117 0.074 0.000 1.010 465 I CA -0.456 60.879 61.300 0.058 0.000 1.098 465 I CB 2.036 40.025 38.000 -0.019 0.000 1.266 465 I HN 0.649 nan 8.210 nan 0.000 0.434 466 Q N 6.860 126.711 119.800 0.085 0.000 2.278 466 Q HA 0.532 4.871 4.340 -0.001 0.000 0.257 466 Q C -1.592 174.369 176.000 -0.066 0.000 0.928 466 Q CA -0.589 55.234 55.803 0.033 0.000 0.932 466 Q CB 1.373 30.167 28.738 0.094 0.000 1.221 466 Q HN 0.603 nan 8.270 nan 0.000 0.434 467 L N 3.931 125.073 121.223 -0.136 0.000 2.307 467 L HA 0.442 4.782 4.340 -0.001 0.000 0.282 467 L C -0.052 176.730 176.870 -0.147 0.000 1.051 467 L CA -0.588 54.175 54.840 -0.128 0.000 0.804 467 L CB 1.365 43.349 42.059 -0.124 0.000 1.197 467 L HN 0.573 nan 8.230 nan 0.000 0.431 468 K N 3.534 123.869 120.400 -0.107 0.000 2.262 468 K HA 0.455 4.775 4.320 -0.001 0.000 0.282 468 K C -0.671 175.881 176.600 -0.080 0.000 1.066 468 K CA -0.485 55.748 56.287 -0.090 0.000 0.901 468 K CB 1.067 33.529 32.500 -0.064 0.000 1.089 468 K HN 0.478 nan 8.250 nan 0.000 0.476 469 V N 1.260 121.136 119.914 -0.063 0.000 2.994 469 V HA 0.704 4.824 4.120 -0.001 0.000 0.318 469 V C -0.830 175.256 176.094 -0.013 0.000 1.085 469 V CA -1.100 61.184 62.300 -0.026 0.000 0.998 469 V CB 1.757 33.602 31.823 0.036 0.000 1.063 469 V HN 0.889 nan 8.190 nan 0.000 0.447 470 R N 1.306 121.806 120.500 0.001 0.000 2.621 470 R HA 0.792 5.132 4.340 -0.001 0.000 0.284 470 R C 0.008 176.314 176.300 0.011 0.000 0.998 470 R CA 0.136 56.239 56.100 0.004 0.000 0.895 470 R CB 2.080 32.382 30.300 0.004 0.000 1.195 470 R HN 1.203 nan 8.270 nan 0.000 0.450 471 A N 2.891 125.716 122.820 0.008 0.000 2.911 471 A HA 0.814 5.133 4.320 -0.001 0.000 0.202 471 A C -0.212 177.376 177.584 0.006 0.000 2.026 471 A CA 0.430 52.470 52.037 0.005 0.000 0.923 471 A CB -0.192 18.811 19.000 0.005 0.000 1.859 471 A HN 0.889 nan 8.150 nan 0.000 0.782 472 A N 0.000 122.822 122.820 0.004 0.000 2.254 472 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 472 A CA 0.000 52.040 52.037 0.005 0.000 0.836 472 A CB 0.000 19.002 19.000 0.004 0.000 0.831 472 A HN 0.000 nan 8.150 nan 0.000 0.486