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 3ct9_1_B DATA FIRST_RESID 3 DATA SEQUENCE YDIPTXTAEA VSLLKSLISI PSISREETQA ADFLQNYIEA EGXQTGRKGN DATA SEQUENCE NVWCLSPXFD XXKPTILLNS HIDTVKPVXX XXKDPFTPRE ENGKLYGLGS DATA SEQUENCE NDAGASVVSL LQVFLQLCRT SQNYNLIYLA SCEEEVSGKE GIESVLPGLP DATA SEQUENCE PVSFAIVGEP TEXQPAIAEK GLXVLDVTAT GKAGHAARDE GDNAIYKVLN DATA SEQUENCE DIAWFRDYRF EKESPLLGPV KXSVTVINAG TQHNVVPDKC TFVVDIRSNE DATA SEQUENCE LYSNEDLFAE IRKHIACDAK ARSFRLNSSR IDEKHPFVQK AVKXGRIPFG DATA SEQUENCE SPTLSDQALX SFASVKIGPG RSSRSHTAEE YIXLKEIEEA IGIYLDLLDG DATA SEQUENCE LKL 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.916 175.900 0.027 0.000 1.272 3 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 3 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 4 D N 3.243 123.761 120.400 0.197 0.000 2.551 4 D HA 0.280 4.920 4.640 -0.000 0.000 0.223 4 D C 1.063 177.426 176.300 0.104 0.000 1.144 4 D CA 0.397 54.465 54.000 0.115 0.000 1.025 4 D CB 0.085 40.936 40.800 0.085 0.000 1.085 4 D HN 0.627 nan 8.370 nan 0.000 0.506 5 I N 2.643 123.277 120.570 0.107 0.000 2.163 5 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 5 I C -0.582 175.574 176.117 0.066 0.000 1.085 5 I CA 0.925 62.278 61.300 0.088 0.000 1.347 5 I CB -1.113 36.939 38.000 0.087 0.000 1.044 5 I HN 0.294 nan 8.210 nan 0.000 0.408 6 P HA -0.092 nan 4.420 nan 0.000 0.218 6 P C 0.803 178.131 177.300 0.046 0.000 1.148 6 P CA 1.228 64.356 63.100 0.047 0.000 0.822 6 P CB -0.147 31.577 31.700 0.040 0.000 0.784 10 A N 1.611 124.457 122.820 0.043 0.000 1.972 10 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 10 A C 2.117 179.728 177.584 0.046 0.000 1.169 10 A CA 2.502 54.564 52.037 0.041 0.000 0.635 10 A CB -0.576 18.448 19.000 0.040 0.000 0.810 10 A HN 0.425 nan 8.150 nan 0.000 0.446 11 E N -0.478 119.754 120.200 0.054 0.000 2.112 11 E HA 0.084 4.434 4.350 -0.000 0.000 0.190 11 E C 2.267 178.896 176.600 0.049 0.000 0.979 11 E CA 1.264 57.707 56.400 0.072 0.000 0.814 11 E CB -0.536 29.222 29.700 0.096 0.000 0.762 11 E HN 0.775 nan 8.360 nan 0.000 0.460 12 A N 0.415 123.254 122.820 0.033 0.000 1.877 12 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 12 A C 2.556 180.136 177.584 -0.007 0.000 1.186 12 A CA 1.767 53.807 52.037 0.004 0.000 0.620 12 A CB -0.937 18.078 19.000 0.026 0.000 0.822 12 A HN 0.409 nan 8.150 nan 0.000 0.443 13 V N 0.878 120.800 119.914 0.014 0.000 2.407 13 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 13 V C 3.036 179.137 176.094 0.011 0.000 1.055 13 V CA 2.441 64.750 62.300 0.015 0.000 1.049 13 V CB -0.862 30.976 31.823 0.026 0.000 0.662 13 V HN 0.842 nan 8.190 nan 0.000 0.455 14 S N 0.234 115.945 115.700 0.018 0.000 2.371 14 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 14 S C 1.982 176.580 174.600 -0.004 0.000 1.029 14 S CA 1.445 59.659 58.200 0.023 0.000 0.978 14 S CB -0.518 62.711 63.200 0.048 0.000 0.833 14 S HN 0.387 nan 8.310 nan 0.000 0.466 15 L N 0.886 122.079 121.223 -0.050 0.000 2.131 15 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 15 L C 2.183 178.981 176.870 -0.120 0.000 1.092 15 L CA 1.454 56.196 54.840 -0.164 0.000 0.759 15 L CB -0.906 40.926 42.059 -0.379 0.000 0.903 15 L HN 0.443 nan 8.230 nan 0.000 0.435 16 L N 0.083 121.263 121.223 -0.071 0.000 2.156 16 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 16 L C 2.707 179.567 176.870 -0.017 0.000 1.095 16 L CA 2.305 57.118 54.840 -0.045 0.000 0.770 16 L CB -1.139 40.905 42.059 -0.024 0.000 0.914 16 L HN 0.296 nan 8.230 nan 0.000 0.439 17 K N -1.023 119.377 120.400 -0.001 0.000 2.057 17 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 17 K C 2.143 178.751 176.600 0.014 0.000 1.049 17 K CA 1.835 58.134 56.287 0.021 0.000 0.931 17 K CB -1.498 31.021 32.500 0.031 0.000 0.714 17 K HN 0.532 nan 8.250 nan 0.000 0.440 18 S N 0.934 116.633 115.700 -0.002 0.000 2.359 18 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 18 S C 2.103 176.690 174.600 -0.022 0.000 1.035 18 S CA 1.475 59.672 58.200 -0.005 0.000 1.018 18 S CB -0.349 62.844 63.200 -0.011 0.000 0.876 18 S HN 0.449 nan 8.310 nan 0.000 0.448 19 L N 0.958 122.155 121.223 -0.043 0.000 2.017 19 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 19 L C 2.264 179.106 176.870 -0.046 0.000 1.073 19 L CA 1.229 56.036 54.840 -0.054 0.000 0.745 19 L CB -0.620 41.398 42.059 -0.069 0.000 0.894 19 L HN 0.292 nan 8.230 nan 0.000 0.432 20 I N -0.608 119.953 120.570 -0.015 0.000 2.335 20 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 20 I C 2.355 178.485 176.117 0.021 0.000 1.129 20 I CA 1.143 62.453 61.300 0.016 0.000 1.402 20 I CB -0.213 37.827 38.000 0.066 0.000 1.069 20 I HN 0.189 nan 8.210 nan 0.000 0.424 21 S N 0.312 116.025 115.700 0.022 0.000 2.515 21 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 21 S C 0.884 175.461 174.600 -0.038 0.000 0.987 21 S CA 0.515 58.741 58.200 0.042 0.000 0.936 21 S CB -0.153 63.076 63.200 0.048 0.000 0.766 21 S HN 0.247 nan 8.310 nan 0.000 0.528 22 I N 3.150 123.659 120.570 -0.103 0.000 2.307 22 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 22 I C -2.677 173.272 176.117 -0.280 0.000 1.021 22 I CA -2.637 58.574 61.300 -0.148 0.000 1.224 22 I CB 1.233 39.178 38.000 -0.090 0.000 1.376 22 I HN -0.171 nan 8.210 nan 0.000 0.470 23 P HA 0.000 nan 4.420 nan 0.000 0.263 23 P C -0.286 176.855 177.300 -0.265 0.000 1.195 23 P CA 0.106 62.886 63.100 -0.533 0.000 0.762 23 P CB 0.429 31.843 31.700 -0.475 0.000 0.799 24 S N 1.757 117.327 115.700 -0.218 0.000 2.472 24 S HA 0.332 4.802 4.470 -0.000 0.000 0.191 24 S C -0.086 174.469 174.600 -0.076 0.000 1.244 24 S CA -0.680 57.451 58.200 -0.116 0.000 1.227 24 S CB -0.828 62.318 63.200 -0.090 0.000 1.381 24 S HN 0.050 nan 8.310 nan 0.000 0.394 25 I N 2.305 122.832 120.570 -0.072 0.000 2.779 25 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 25 I C 0.960 177.060 176.117 -0.027 0.000 1.134 25 I CA 0.368 61.644 61.300 -0.039 0.000 1.398 25 I CB 0.520 38.505 38.000 -0.026 0.000 1.404 25 I HN 0.377 nan 8.210 nan 0.000 0.587 26 S N 6.036 121.723 115.700 -0.022 0.000 2.673 26 S HA -0.005 4.465 4.470 -0.000 0.000 0.308 26 S C 0.915 175.504 174.600 -0.019 0.000 1.246 26 S CA 0.158 58.346 58.200 -0.019 0.000 1.077 26 S CB -0.265 62.917 63.200 -0.029 0.000 0.814 26 S HN 0.667 nan 8.310 nan 0.000 0.503 27 R N -0.053 120.437 120.500 -0.015 0.000 3.653 27 R HA -0.141 4.199 4.340 -0.000 0.000 0.485 27 R C -0.343 175.948 176.300 -0.015 0.000 0.840 27 R CA 1.219 57.310 56.100 -0.014 0.000 1.409 27 R CB -1.621 28.670 30.300 -0.014 0.000 2.089 27 R HN 0.572 nan 8.270 nan 0.000 0.482 28 E N 0.961 121.149 120.200 -0.020 0.000 3.167 28 E HA 0.072 4.422 4.350 -0.000 0.000 0.210 28 E C 0.215 176.794 176.600 -0.035 0.000 1.004 28 E CA 0.152 56.537 56.400 -0.025 0.000 1.256 28 E CB 0.586 30.271 29.700 -0.025 0.000 1.193 28 E HN 0.475 nan 8.360 nan 0.000 0.448 29 E N -1.285 118.898 120.200 -0.028 0.000 2.476 29 E HA 0.047 4.397 4.350 -0.000 0.000 0.196 29 E C 1.086 177.670 176.600 -0.027 0.000 1.029 29 E CA 0.181 56.563 56.400 -0.031 0.000 0.896 29 E CB 0.039 29.728 29.700 -0.018 0.000 1.012 29 E HN 0.113 nan 8.360 nan 0.000 0.475 30 T N 1.004 115.543 114.554 -0.024 0.000 2.684 30 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 30 T C 1.925 176.611 174.700 -0.023 0.000 1.036 30 T CA 1.889 63.977 62.100 -0.020 0.000 1.148 30 T CB -0.258 68.600 68.868 -0.017 0.000 0.863 30 T HN 0.177 nan 8.240 nan 0.000 0.436 31 Q N 0.275 120.058 119.800 -0.029 0.000 2.123 31 Q HA 0.097 4.437 4.340 -0.000 0.000 0.199 31 Q C 2.661 178.643 176.000 -0.031 0.000 0.966 31 Q CA 1.234 57.020 55.803 -0.028 0.000 0.845 31 Q CB -0.764 27.954 28.738 -0.033 0.000 0.907 31 Q HN 0.739 nan 8.270 nan 0.000 0.439 32 A N 0.327 123.122 122.820 -0.041 0.000 1.898 32 A HA 0.135 4.454 4.320 -0.000 0.000 0.216 32 A C 2.448 180.016 177.584 -0.026 0.000 1.181 32 A CA 1.816 53.828 52.037 -0.042 0.000 0.620 32 A CB -1.100 17.866 19.000 -0.056 0.000 0.819 32 A HN 0.724 nan 8.150 nan 0.000 0.442 33 A N 0.014 122.821 122.820 -0.021 0.000 1.972 33 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 33 A C 1.726 179.303 177.584 -0.012 0.000 1.169 33 A CA 1.898 53.926 52.037 -0.014 0.000 0.635 33 A CB -0.527 18.464 19.000 -0.014 0.000 0.810 33 A HN 0.459 nan 8.150 nan 0.000 0.446 34 D N -0.851 119.541 120.400 -0.013 0.000 2.078 34 D HA -0.097 4.542 4.640 -0.000 0.000 0.193 34 D C 2.095 178.399 176.300 0.007 0.000 0.990 34 D CA 2.024 56.019 54.000 -0.009 0.000 0.827 34 D CB -0.924 39.870 40.800 -0.010 0.000 0.975 34 D HN 0.426 nan 8.370 nan 0.000 0.451 35 F N 1.268 121.223 119.950 0.008 0.000 2.126 35 F HA 0.001 4.527 4.527 -0.000 0.000 0.299 35 F C 2.893 178.725 175.800 0.054 0.000 1.096 35 F CA 2.334 60.351 58.000 0.028 0.000 1.255 35 F CB -1.372 37.635 39.000 0.010 0.000 0.997 35 F HN 0.175 nan 8.300 nan 0.000 0.479 36 L N -0.278 120.962 121.223 0.027 0.000 1.994 36 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 36 L C 2.268 179.189 176.870 0.085 0.000 1.071 36 L CA 2.776 57.641 54.840 0.041 0.000 0.745 36 L CB -1.950 40.123 42.059 0.023 0.000 0.892 36 L HN 0.597 nan 8.230 nan 0.000 0.431 37 Q N 0.022 119.847 119.800 0.041 0.000 2.030 37 Q HA -0.253 4.087 4.340 -0.000 0.000 0.204 37 Q C 2.356 178.376 176.000 0.033 0.000 0.986 37 Q CA 2.753 58.566 55.803 0.017 0.000 0.843 37 Q CB -0.464 28.256 28.738 -0.029 0.000 0.904 37 Q HN 0.831 nan 8.270 nan 0.000 0.420 38 N N -0.313 118.409 118.700 0.038 0.000 2.289 38 N HA -0.225 4.515 4.740 -0.000 0.000 0.184 38 N C 1.534 177.077 175.510 0.055 0.000 1.016 38 N CA 1.355 54.423 53.050 0.031 0.000 0.872 38 N CB -0.827 37.675 38.487 0.025 0.000 0.973 38 N HN 0.504 nan 8.380 nan 0.000 0.433 39 Y N 0.432 120.720 120.300 -0.020 0.000 2.220 39 Y HA 0.093 4.643 4.550 -0.000 0.000 0.291 39 Y C 2.156 178.042 175.900 -0.022 0.000 1.129 39 Y CA 1.282 59.371 58.100 -0.019 0.000 1.161 39 Y CB -0.064 38.385 38.460 -0.018 0.000 0.997 39 Y HN 0.327 nan 8.280 nan 0.000 0.522 40 I N -0.026 120.655 120.570 0.185 0.000 2.202 40 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 40 I C 2.266 178.377 176.117 -0.011 0.000 1.091 40 I CA 1.315 62.671 61.300 0.093 0.000 1.368 40 I CB -0.464 37.590 38.000 0.090 0.000 1.058 40 I HN 0.195 nan 8.210 nan 0.000 0.410 41 E N 1.140 121.332 120.200 -0.013 0.000 2.147 41 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 41 E C 2.167 178.730 176.600 -0.061 0.000 1.005 41 E CA 1.617 57.998 56.400 -0.032 0.000 0.810 41 E CB -0.259 29.422 29.700 -0.030 0.000 0.736 41 E HN 0.533 nan 8.360 nan 0.000 0.460 42 A N 1.113 123.869 122.820 -0.108 0.000 2.239 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.209 42 A C 1.347 178.835 177.584 -0.160 0.000 1.171 42 A CA 0.623 52.573 52.037 -0.144 0.000 0.768 42 A CB 0.039 18.918 19.000 -0.202 0.000 0.790 42 A HN -0.005 nan 8.150 nan 0.000 0.478 43 E N -0.065 120.051 120.200 -0.141 0.000 2.451 43 E HA 0.328 4.678 4.350 -0.000 0.000 0.194 43 E C 1.005 177.575 176.600 -0.051 0.000 1.027 43 E CA 0.508 56.845 56.400 -0.104 0.000 0.914 43 E CB -0.481 29.171 29.700 -0.080 0.000 1.054 43 E HN 0.645 nan 8.360 nan 0.000 0.461 47 T N 0.102 114.615 114.554 -0.067 0.000 2.810 47 T HA 0.912 5.262 4.350 -0.000 0.000 0.277 47 T C 0.426 174.926 174.700 -0.333 0.000 0.973 47 T CA 0.066 62.068 62.100 -0.163 0.000 0.949 47 T CB 1.525 70.293 68.868 -0.166 0.000 1.075 47 T HN 0.624 nan 8.240 nan 0.000 0.537 48 G N -0.502 107.848 108.800 -0.750 0.000 2.612 48 G HA2 0.646 4.606 3.960 -0.000 0.000 0.298 48 G HA3 0.646 4.606 3.960 -0.000 0.000 0.298 48 G C -1.503 172.419 174.900 -1.630 0.000 1.336 48 G CA -1.061 43.265 45.100 -1.291 0.000 0.953 48 G HN 0.856 nan 8.290 nan 0.000 0.482 49 R N 0.191 119.962 120.500 -1.216 0.000 2.643 49 R HA 0.653 4.993 4.340 -0.000 0.000 0.269 49 R C -1.735 174.420 176.300 -0.243 0.000 1.037 49 R CA -0.851 54.824 56.100 -0.708 0.000 0.894 49 R CB 2.088 32.181 30.300 -0.344 0.000 1.238 49 R HN 0.512 nan 8.270 nan 0.000 0.459 50 K N 2.486 122.909 120.400 0.038 0.000 2.695 50 K HA 0.354 4.674 4.320 -0.000 0.000 0.255 50 K C -0.189 176.474 176.600 0.106 0.000 1.016 50 K CA 0.341 56.722 56.287 0.157 0.000 0.928 50 K CB 1.271 33.969 32.500 0.330 0.000 1.235 50 K HN 0.845 nan 8.250 nan 0.000 0.467 51 G N 3.461 112.291 108.800 0.049 0.000 2.536 51 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 51 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 51 G C -0.083 174.827 174.900 0.018 0.000 1.152 51 G CA 0.233 45.351 45.100 0.031 0.000 0.970 51 G HN 0.630 nan 8.290 nan 0.000 0.549 52 N N 2.571 121.284 118.700 0.022 0.000 2.321 52 N HA 0.191 4.931 4.740 -0.000 0.000 0.242 52 N C -0.371 175.156 175.510 0.027 0.000 1.141 52 N CA -0.032 53.025 53.050 0.012 0.000 0.864 52 N CB 0.023 38.512 38.487 0.003 0.000 1.100 52 N HN 0.451 nan 8.380 nan 0.000 0.510 53 N N 0.652 119.389 118.700 0.062 0.000 2.444 53 N HA 0.266 5.006 4.740 -0.000 0.000 0.262 53 N C -0.702 174.885 175.510 0.128 0.000 0.974 53 N CA -0.174 52.946 53.050 0.117 0.000 0.933 53 N CB 2.554 41.157 38.487 0.193 0.000 1.137 53 N HN -0.205 nan 8.380 nan 0.000 0.498 54 V N 2.522 122.487 119.914 0.083 0.000 2.555 54 V HA 0.606 4.726 4.120 -0.000 0.000 0.302 54 V C -0.466 175.699 176.094 0.119 0.000 1.038 54 V CA -0.811 61.479 62.300 -0.017 0.000 0.887 54 V CB 1.091 32.896 31.823 -0.031 0.000 0.991 54 V HN 0.738 nan 8.190 nan 0.000 0.434 55 W N 2.774 124.061 121.300 -0.022 0.000 3.040 55 W HA 0.838 5.498 4.660 -0.000 0.000 0.344 55 W C -1.206 175.314 176.519 0.001 0.000 1.201 55 W CA -1.334 55.986 57.345 -0.042 0.000 1.119 55 W CB 1.403 30.819 29.460 -0.073 0.000 1.478 55 W HN 0.666 nan 8.180 nan 0.000 0.586 56 C N 2.375 121.834 119.300 0.265 0.000 2.924 56 C HA 0.615 5.075 4.460 -0.000 0.000 0.400 56 C C -0.729 174.432 174.990 0.286 0.000 1.032 56 C CA -0.403 58.728 59.018 0.188 0.000 1.236 56 C CB -0.212 27.577 27.740 0.082 0.000 1.660 56 C HN 0.716 nan 8.230 nan 0.000 0.510 57 L N 4.840 126.263 121.223 0.333 0.000 2.399 57 L HA 0.711 5.051 4.340 -0.000 0.000 0.266 57 L C 1.136 178.210 176.870 0.340 0.000 1.114 57 L CA -0.141 54.885 54.840 0.310 0.000 0.804 57 L CB 1.598 43.794 42.059 0.227 0.000 1.146 57 L HN 0.982 nan 8.230 nan 0.000 0.451 58 S N 0.665 116.545 115.700 0.299 0.000 2.603 58 S HA 0.589 5.059 4.470 -0.000 0.000 0.268 58 S C -2.040 172.617 174.600 0.095 0.000 1.317 58 S CA -0.916 57.384 58.200 0.167 0.000 1.012 58 S CB -0.038 63.230 63.200 0.114 0.000 0.926 58 S HN 0.686 nan 8.310 nan 0.000 0.539 66 P HA -0.003 nan 4.420 nan 0.000 0.267 66 P C -0.816 176.558 177.300 0.125 0.000 1.201 66 P CA 0.163 63.319 63.100 0.094 0.000 0.775 66 P CB 0.403 32.175 31.700 0.119 0.000 0.854 67 T N 2.716 117.315 114.554 0.074 0.000 2.824 67 T HA 0.556 4.906 4.350 -0.000 0.000 0.282 67 T C 0.012 174.719 174.700 0.013 0.000 0.993 67 T CA -0.364 61.774 62.100 0.063 0.000 0.967 67 T CB 0.502 69.369 68.868 -0.001 0.000 0.960 67 T HN 0.165 nan 8.240 nan 0.000 0.441 68 I N 3.501 124.084 120.570 0.022 0.000 2.354 68 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 68 I C -0.670 175.394 176.117 -0.088 0.000 0.989 68 I CA -1.008 60.255 61.300 -0.062 0.000 1.188 68 I CB 1.607 39.516 38.000 -0.152 0.000 1.342 68 I HN 0.323 nan 8.210 nan 0.000 0.457 69 L N 8.062 129.169 121.223 -0.194 0.000 2.275 69 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 69 L C -0.913 175.840 176.870 -0.194 0.000 1.046 69 L CA -0.020 54.710 54.840 -0.183 0.000 0.805 69 L CB 0.880 42.802 42.059 -0.228 0.000 1.193 69 L HN 0.425 nan 8.230 nan 0.000 0.426 70 L N 6.222 127.360 121.223 -0.141 0.000 2.280 70 L HA 0.533 4.873 4.340 -0.000 0.000 0.287 70 L C -0.343 176.369 176.870 -0.262 0.000 1.023 70 L CA -0.340 54.408 54.840 -0.153 0.000 0.819 70 L CB 1.124 43.176 42.059 -0.012 0.000 1.212 70 L HN 0.719 nan 8.230 nan 0.000 0.420 71 N N 2.004 120.555 118.700 -0.248 0.000 2.277 71 N HA 0.545 5.285 4.740 -0.000 0.000 0.286 71 N C -1.730 173.673 175.510 -0.179 0.000 1.140 71 N CA -0.053 52.837 53.050 -0.268 0.000 0.799 71 N CB 2.598 40.971 38.487 -0.189 0.000 1.596 71 N HN 0.541 nan 8.380 nan 0.000 0.473 72 S N 0.051 115.644 115.700 -0.178 0.000 2.643 72 S HA 0.379 4.849 4.470 -0.000 0.000 0.270 72 S C -1.879 172.696 174.600 -0.040 0.000 1.166 72 S CA -0.631 57.526 58.200 -0.071 0.000 0.815 72 S CB 0.669 63.822 63.200 -0.078 0.000 1.139 72 S HN 0.788 nan 8.310 nan 0.000 0.472 73 H N -0.065 118.967 119.070 -0.064 0.000 2.529 73 H HA 0.685 5.241 4.556 -0.000 0.000 0.348 73 H C 0.840 176.147 175.328 -0.036 0.000 1.152 73 H CA -0.701 55.316 56.048 -0.052 0.000 1.202 73 H CB 0.631 30.370 29.762 -0.038 0.000 1.562 73 H HN 0.581 nan 8.280 nan 0.000 0.515 74 I N -1.269 119.291 120.570 -0.017 0.000 3.860 74 I HA 0.140 4.310 4.170 -0.000 0.000 0.319 74 I C -0.297 175.818 176.117 -0.003 0.000 1.279 74 I CA -0.458 60.808 61.300 -0.056 0.000 1.220 74 I CB -0.013 37.967 38.000 -0.035 0.000 1.027 74 I HN 0.513 nan 8.210 nan 0.000 0.428 75 D N 1.712 122.181 120.400 0.115 0.000 2.313 75 D HA 0.250 4.890 4.640 -0.000 0.000 0.247 75 D C -0.263 176.121 176.300 0.140 0.000 1.094 75 D CA -0.038 54.022 54.000 0.100 0.000 0.925 75 D CB 1.693 42.538 40.800 0.075 0.000 1.188 75 D HN -0.065 nan 8.370 nan 0.000 0.430 76 T N 0.203 114.785 114.554 0.046 0.000 2.930 76 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 76 T C -0.143 174.543 174.700 -0.023 0.000 1.052 76 T CA -0.648 61.467 62.100 0.025 0.000 1.017 76 T CB 1.855 70.717 68.868 -0.010 0.000 1.137 76 T HN 0.245 nan 8.240 nan 0.000 0.511 77 V N 2.138 122.003 119.914 -0.081 0.000 2.953 77 V HA 0.294 4.414 4.120 -0.000 0.000 0.304 77 V C 0.487 176.547 176.094 -0.058 0.000 1.073 77 V CA -0.511 61.699 62.300 -0.149 0.000 1.064 77 V CB 1.224 32.806 31.823 -0.402 0.000 1.047 77 V HN 0.717 nan 8.190 nan 0.000 0.478 78 K N 3.469 123.845 120.400 -0.040 0.000 2.414 78 K HA 0.199 4.519 4.320 -0.000 0.000 0.272 78 K C -2.353 174.269 176.600 0.037 0.000 0.993 78 K CA -1.021 55.275 56.287 0.016 0.000 0.964 78 K CB 0.070 32.577 32.500 0.012 0.000 0.925 78 K HN 0.437 nan 8.250 nan 0.000 0.487 79 P HA -0.000 nan 4.420 nan 0.000 0.268 79 P C -0.467 176.859 177.300 0.043 0.000 1.204 79 P CA 0.088 63.235 63.100 0.078 0.000 0.768 79 P CB 0.699 32.451 31.700 0.087 0.000 0.842 86 D N 0.247 120.597 120.400 -0.084 0.000 2.720 86 D HA 0.644 5.284 4.640 -0.000 0.000 0.239 86 D C -1.927 174.297 176.300 -0.128 0.000 1.218 86 D CA 0.158 54.105 54.000 -0.087 0.000 0.748 86 D CB 1.050 nan 40.800 nan 0.000 1.387 86 D HN 0.680 nan 8.370 nan 0.000 0.438 87 P HA 0.392 nan 4.420 nan 0.000 0.199 87 P C 0.008 177.052 177.300 -0.426 0.000 1.059 87 P CA 0.694 63.527 63.100 -0.445 0.000 0.723 87 P CB -0.170 31.242 31.700 -0.481 0.000 0.680 88 F N -1.303 118.662 119.950 0.025 0.000 2.593 88 F HA 0.658 5.185 4.527 -0.000 0.000 0.336 88 F C 0.048 175.867 175.800 0.030 0.000 1.491 88 F CA -1.402 56.618 58.000 0.032 0.000 1.114 88 F CB -0.650 38.366 39.000 0.026 0.000 1.468 88 F HN 0.047 nan 8.300 nan 0.000 0.579 89 T N 0.824 115.472 114.554 0.157 0.000 2.786 89 T HA 0.706 5.056 4.350 -0.000 0.000 0.283 89 T C -2.839 171.928 174.700 0.113 0.000 0.992 89 T CA -2.311 59.859 62.100 0.117 0.000 0.954 89 T CB 0.966 nan 68.868 nan 0.000 0.934 89 T HN -0.053 nan 8.240 nan 0.000 0.440 90 P HA 0.539 nan 4.420 nan 0.000 0.271 90 P C -0.687 176.678 177.300 0.109 0.000 1.218 90 P CA -0.400 62.770 63.100 0.116 0.000 0.780 90 P CB 0.635 32.390 31.700 0.092 0.000 0.901 91 R N 1.053 121.644 120.500 0.150 0.000 2.604 91 R HA 0.369 4.709 4.340 -0.000 0.000 0.281 91 R C -0.643 175.779 176.300 0.203 0.000 1.020 91 R CA -0.630 55.554 56.100 0.140 0.000 0.899 91 R CB 2.252 32.611 30.300 0.097 0.000 1.205 91 R HN 0.455 nan 8.270 nan 0.000 0.450 92 E N 1.430 121.713 120.200 0.138 0.000 2.171 92 E HA 0.419 4.769 4.350 -0.000 0.000 0.271 92 E C -0.723 175.950 176.600 0.121 0.000 0.916 92 E CA -0.518 55.959 56.400 0.128 0.000 0.774 92 E CB 1.876 31.622 29.700 0.076 0.000 1.128 92 E HN 0.661 nan 8.360 nan 0.000 0.403 93 E N 0.936 121.221 120.200 0.142 0.000 2.409 93 E HA 0.415 4.765 4.350 -0.000 0.000 0.259 93 E C 0.029 176.666 176.600 0.061 0.000 0.932 93 E CA -0.226 56.238 56.400 0.107 0.000 0.809 93 E CB 0.343 30.135 29.700 0.152 0.000 1.341 93 E HN 0.749 nan 8.360 nan 0.000 0.405 94 N N 0.379 119.100 118.700 0.035 0.000 2.699 94 N HA 0.175 4.915 4.740 -0.000 0.000 0.256 94 N C 1.738 177.256 175.510 0.012 0.000 0.993 94 N CA 1.878 54.939 53.050 0.019 0.000 0.759 94 N CB -1.871 36.623 38.487 0.011 0.000 0.906 94 N HN 2.361 nan 8.380 nan 0.000 0.541 95 G N -2.229 106.582 108.800 0.018 0.000 2.176 95 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.232 95 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.232 95 G C -0.030 174.873 174.900 0.006 0.000 0.986 95 G CA 0.702 45.811 45.100 0.015 0.000 0.643 95 G HN 1.183 nan 8.290 nan 0.000 0.522 96 K N -0.111 120.277 120.400 -0.020 0.000 2.274 96 K HA 0.659 4.979 4.320 -0.000 0.000 0.262 96 K C -0.894 175.655 176.600 -0.086 0.000 0.961 96 K CA -0.985 55.238 56.287 -0.106 0.000 0.833 96 K CB 2.405 34.671 32.500 -0.390 0.000 1.102 96 K HN 0.093 nan 8.250 nan 0.000 0.436 97 L N 4.450 125.636 121.223 -0.062 0.000 2.264 97 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 97 L C -1.416 175.443 176.870 -0.018 0.000 1.039 97 L CA -0.311 54.534 54.840 0.009 0.000 0.829 97 L CB -0.079 42.000 42.059 0.033 0.000 1.211 97 L HN 0.436 nan 8.230 nan 0.000 0.427 98 Y N 3.597 123.965 120.300 0.112 0.000 2.319 98 Y HA 0.679 5.229 4.550 -0.000 0.000 0.328 98 Y C 1.092 177.055 175.900 0.105 0.000 1.133 98 Y CA 0.439 58.615 58.100 0.128 0.000 1.265 98 Y CB 1.656 40.165 38.460 0.081 0.000 1.218 98 Y HN 0.730 nan 8.280 nan 0.000 0.508 99 G N 2.152 111.105 108.800 0.255 0.000 2.405 99 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 99 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 99 G C -2.297 172.702 174.900 0.166 0.000 1.644 99 G CA -1.228 43.989 45.100 0.195 0.000 0.899 99 G HN 0.548 nan 8.290 nan 0.000 0.667 100 L N 2.008 123.344 121.223 0.188 0.000 2.513 100 L HA 0.509 4.848 4.340 -0.000 0.000 0.272 100 L C 1.500 178.428 176.870 0.096 0.000 1.187 100 L CA 2.141 57.077 54.840 0.160 0.000 0.895 100 L CB 0.577 42.777 42.059 0.235 0.000 1.147 100 L HN 2.375 nan 8.230 nan 0.000 0.483 101 G N 2.373 111.213 108.800 0.066 0.000 2.143 101 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.249 101 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.249 101 G C 0.921 175.821 174.900 0.001 0.000 0.981 101 G CA 0.888 46.002 45.100 0.023 0.000 0.665 101 G HN 1.105 nan 8.290 nan 0.000 0.528 102 S N -0.475 115.237 115.700 0.020 0.000 2.395 102 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 102 S C 1.713 176.297 174.600 -0.026 0.000 1.027 102 S CA 1.640 59.841 58.200 0.002 0.000 0.965 102 S CB -0.168 63.046 63.200 0.023 0.000 0.812 102 S HN 0.610 nan 8.310 nan 0.000 0.482 103 N N 1.468 120.148 118.700 -0.033 0.000 2.368 103 N HA 0.031 4.771 4.740 -0.000 0.000 0.178 103 N C -0.505 174.996 175.510 -0.014 0.000 1.021 103 N CA 0.814 53.831 53.050 -0.056 0.000 0.875 103 N CB 0.232 38.654 38.487 -0.109 0.000 1.020 103 N HN 0.300 nan 8.380 nan 0.000 0.433 104 D N -0.275 120.140 120.400 0.024 0.000 2.462 104 D HA 0.483 5.123 4.640 -0.000 0.000 0.249 104 D C -1.173 175.131 176.300 0.007 0.000 1.117 104 D CA -0.499 53.547 54.000 0.077 0.000 0.900 104 D CB 0.996 41.915 40.800 0.198 0.000 1.039 104 D HN 0.275 nan 8.370 nan 0.000 0.516 105 A N 2.566 125.237 122.820 -0.248 0.000 2.643 105 A HA 0.502 4.822 4.320 -0.000 0.000 0.295 105 A C 1.669 179.146 177.584 -0.177 0.000 1.065 105 A CA 0.077 51.991 52.037 -0.206 0.000 0.986 105 A CB 0.245 19.069 19.000 -0.295 0.000 1.212 105 A HN 0.520 nan 8.150 nan 0.000 0.516 106 G N 0.627 109.348 108.800 -0.133 0.000 2.469 106 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.219 106 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.219 106 G C 1.689 176.563 174.900 -0.043 0.000 1.150 106 G CA 1.393 46.440 45.100 -0.088 0.000 0.763 106 G HN 0.902 nan 8.290 nan 0.000 0.561 107 A N 0.620 123.426 122.820 -0.023 0.000 1.917 107 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 107 A C 2.716 180.329 177.584 0.049 0.000 1.182 107 A CA 2.438 54.480 52.037 0.008 0.000 0.633 107 A CB -0.633 18.369 19.000 0.003 0.000 0.819 107 A HN 0.341 nan 8.150 nan 0.000 0.448 108 S N -0.763 114.966 115.700 0.048 0.000 2.383 108 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 108 S C 1.874 176.515 174.600 0.067 0.000 1.026 108 S CA 1.209 59.469 58.200 0.099 0.000 0.981 108 S CB -0.366 62.883 63.200 0.081 0.000 0.818 108 S HN 0.343 nan 8.310 nan 0.000 0.472 109 V N 2.189 122.113 119.914 0.017 0.000 2.295 109 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 109 V C 2.504 178.650 176.094 0.088 0.000 1.049 109 V CA 1.862 64.193 62.300 0.051 0.000 1.024 109 V CB -0.795 31.025 31.823 -0.006 0.000 0.648 109 V HN 0.584 nan 8.190 nan 0.000 0.447 110 V N -2.568 117.361 119.914 0.024 0.000 2.667 110 V HA -0.097 4.023 4.120 -0.000 0.000 0.252 110 V C 2.156 178.267 176.094 0.028 0.000 1.065 110 V CA 2.013 64.308 62.300 -0.009 0.000 1.083 110 V CB -0.462 31.339 31.823 -0.037 0.000 0.692 110 V HN 0.468 nan 8.190 nan 0.000 0.468 111 S N 1.007 116.756 115.700 0.082 0.000 2.357 111 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 111 S C 1.890 176.534 174.600 0.074 0.000 1.031 111 S CA 1.686 59.968 58.200 0.136 0.000 0.982 111 S CB -0.448 62.929 63.200 0.294 0.000 0.853 111 S HN 0.563 nan 8.310 nan 0.000 0.458 112 L N 0.903 122.134 121.223 0.014 0.000 2.046 112 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 112 L C 2.420 179.327 176.870 0.061 0.000 1.077 112 L CA 0.777 55.583 54.840 -0.056 0.000 0.747 112 L CB -0.502 41.537 42.059 -0.035 0.000 0.896 112 L HN 0.267 nan 8.230 nan 0.000 0.432 113 L N -0.579 120.628 121.223 -0.027 0.000 2.017 113 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 113 L C 2.684 179.515 176.870 -0.064 0.000 1.073 113 L CA 1.746 56.373 54.840 -0.354 0.000 0.745 113 L CB -0.642 41.097 42.059 -0.533 0.000 0.894 113 L HN 0.213 nan 8.230 nan 0.000 0.432 114 Q N -0.611 119.180 119.800 -0.014 0.000 2.096 114 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 114 Q C 2.332 178.342 176.000 0.017 0.000 0.982 114 Q CA 1.931 57.747 55.803 0.021 0.000 0.850 114 Q CB -0.705 28.055 28.738 0.037 0.000 0.901 114 Q HN 0.496 nan 8.270 nan 0.000 0.422 115 V N 0.618 120.549 119.914 0.028 0.000 2.358 115 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 115 V C 2.033 178.149 176.094 0.037 0.000 1.047 115 V CA 1.633 63.940 62.300 0.012 0.000 1.035 115 V CB -0.765 31.066 31.823 0.014 0.000 0.658 115 V HN 0.216 nan 8.190 nan 0.000 0.452 116 F N 0.688 120.601 119.950 -0.061 0.000 2.095 116 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 116 F C 2.040 177.816 175.800 -0.040 0.000 1.104 116 F CA 1.814 59.796 58.000 -0.030 0.000 1.232 116 F CB -0.310 38.661 39.000 -0.048 0.000 0.987 116 F HN 0.030 nan 8.300 nan 0.000 0.475 117 L N -0.190 121.000 121.223 -0.054 0.000 2.046 117 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 117 L C 2.538 179.309 176.870 -0.164 0.000 1.077 117 L CA 1.647 56.401 54.840 -0.144 0.000 0.747 117 L CB -0.905 41.151 42.059 -0.005 0.000 0.896 117 L HN 0.235 nan 8.230 nan 0.000 0.432 118 Q N 0.714 120.441 119.800 -0.121 0.000 2.084 118 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 118 Q C 2.098 178.003 176.000 -0.159 0.000 0.978 118 Q CA 1.688 57.412 55.803 -0.132 0.000 0.844 118 Q CB -0.302 28.322 28.738 -0.190 0.000 0.898 118 Q HN 0.464 nan 8.270 nan 0.000 0.426 119 L N -0.697 120.419 121.223 -0.178 0.000 2.291 119 L HA -0.109 4.230 4.340 -0.000 0.000 0.214 119 L C 2.075 178.850 176.870 -0.158 0.000 1.120 119 L CA 0.260 55.022 54.840 -0.131 0.000 0.799 119 L CB -0.221 41.815 42.059 -0.040 0.000 0.925 119 L HN 0.331 nan 8.230 nan 0.000 0.446 120 C N -0.145 118.996 119.300 -0.266 0.000 2.491 120 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 120 C C 2.278 177.181 174.990 -0.146 0.000 1.455 120 C CA 0.431 59.288 59.018 -0.268 0.000 1.758 120 C CB -1.224 26.265 27.740 -0.419 0.000 1.745 120 C HN 0.408 nan 8.230 nan 0.000 0.558 121 R N 0.366 120.807 120.500 -0.099 0.000 2.468 121 R HA 0.085 4.425 4.340 -0.000 0.000 0.280 121 R C 0.509 176.803 176.300 -0.010 0.000 0.963 121 R CA 0.202 56.275 56.100 -0.044 0.000 1.083 121 R CB 0.197 30.485 30.300 -0.021 0.000 1.200 121 R HN 0.617 nan 8.270 nan 0.000 0.541 122 T N -3.019 111.522 114.554 -0.022 0.000 2.930 122 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 122 T C -0.186 174.487 174.700 -0.046 0.000 1.052 122 T CA -0.731 61.372 62.100 0.004 0.000 1.017 122 T CB 2.252 71.154 68.868 0.055 0.000 1.137 122 T HN -0.139 nan 8.240 nan 0.000 0.511 123 S N 1.457 117.132 115.700 -0.041 0.000 2.410 123 S HA 0.422 4.892 4.470 -0.000 0.000 0.304 123 S C -0.724 173.806 174.600 -0.118 0.000 1.095 123 S CA -0.650 57.506 58.200 -0.073 0.000 1.089 123 S CB -0.204 62.968 63.200 -0.046 0.000 0.968 123 S HN 0.607 nan 8.310 nan 0.000 0.480 124 Q N 3.233 122.899 119.800 -0.223 0.000 2.416 124 Q HA 0.384 4.724 4.340 -0.000 0.000 0.279 124 Q C -0.118 175.658 176.000 -0.374 0.000 1.101 124 Q CA -0.714 54.844 55.803 -0.409 0.000 0.830 124 Q CB 1.192 29.404 28.738 -0.878 0.000 1.402 124 Q HN 0.707 nan 8.270 nan 0.000 0.445 125 N N -0.227 118.273 118.700 -0.334 0.000 2.383 125 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 125 N C -0.831 174.669 175.510 -0.017 0.000 1.141 125 N CA 0.273 53.257 53.050 -0.110 0.000 0.851 125 N CB 0.147 38.643 38.487 0.015 0.000 0.976 125 N HN 0.369 nan 8.380 nan 0.000 0.465 126 Y N -2.220 118.108 120.300 0.046 0.000 2.581 126 Y HA 0.537 5.087 4.550 -0.000 0.000 0.345 126 Y C -0.780 175.152 175.900 0.052 0.000 1.036 126 Y CA -1.843 56.289 58.100 0.054 0.000 1.042 126 Y CB 0.583 39.092 38.460 0.081 0.000 1.289 126 Y HN -0.208 nan 8.280 nan 0.000 0.471 127 N N 0.784 119.647 118.700 0.273 0.000 2.463 127 N HA 0.552 5.292 4.740 -0.000 0.000 0.270 127 N C -1.829 173.874 175.510 0.321 0.000 1.205 127 N CA -0.661 52.514 53.050 0.207 0.000 0.974 127 N CB 0.960 39.524 38.487 0.128 0.000 1.197 127 N HN 0.523 nan 8.380 nan 0.000 0.504 128 L N 1.618 123.013 121.223 0.287 0.000 2.410 128 L HA 0.565 4.905 4.340 -0.000 0.000 0.270 128 L C -1.483 175.629 176.870 0.403 0.000 0.983 128 L CA -0.422 54.631 54.840 0.355 0.000 0.822 128 L CB 1.457 43.761 42.059 0.410 0.000 1.285 128 L HN 0.521 nan 8.230 nan 0.000 0.409 129 I N 4.227 124.951 120.570 0.256 0.000 2.465 129 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 129 I C -1.388 174.712 176.117 -0.027 0.000 1.014 129 I CA -0.907 60.474 61.300 0.135 0.000 1.093 129 I CB 1.844 39.847 38.000 0.005 0.000 1.267 129 I HN 0.524 nan 8.210 nan 0.000 0.431 130 Y N 7.358 127.386 120.300 -0.452 0.000 2.342 130 Y HA 0.675 5.225 4.550 -0.000 0.000 0.334 130 Y C -1.337 174.424 175.900 -0.231 0.000 1.067 130 Y CA -0.812 56.953 58.100 -0.558 0.000 1.128 130 Y CB 1.465 39.228 38.460 -1.163 0.000 1.200 130 Y HN 0.488 nan 8.280 nan 0.000 0.464 131 L N 6.101 126.859 121.223 -0.775 0.000 2.439 131 L HA 0.776 5.116 4.340 -0.000 0.000 0.270 131 L C -1.366 175.128 176.870 -0.627 0.000 0.972 131 L CA -0.554 53.998 54.840 -0.480 0.000 0.836 131 L CB 1.609 43.539 42.059 -0.215 0.000 1.255 131 L HN 0.736 nan 8.230 nan 0.000 0.404 132 A N 3.738 126.312 122.820 -0.409 0.000 2.582 132 A HA 0.634 4.954 4.320 -0.000 0.000 0.336 132 A C 0.283 177.823 177.584 -0.074 0.000 1.445 132 A CA -0.002 51.896 52.037 -0.232 0.000 0.997 132 A CB -0.354 18.600 19.000 -0.077 0.000 1.148 132 A HN 0.847 nan 8.150 nan 0.000 0.514 133 S N 0.925 116.590 115.700 -0.058 0.000 2.634 133 S HA 0.605 5.075 4.470 -0.000 0.000 0.261 133 S C 0.519 175.139 174.600 0.033 0.000 1.271 133 S CA 0.022 58.222 58.200 0.000 0.000 0.985 133 S CB 0.622 63.814 63.200 -0.013 0.000 0.968 133 S HN 1.520 nan 8.310 nan 0.000 0.568 134 C N -1.319 117.999 119.300 0.030 0.000 3.108 134 C HA 0.770 5.230 4.460 -0.000 0.000 0.321 134 C C 0.149 175.143 174.990 0.007 0.000 1.357 134 C CA -0.685 58.352 59.018 0.032 0.000 1.562 134 C CB 0.190 27.942 27.740 0.021 0.000 2.003 134 C HN 1.045 nan 8.230 nan 0.000 0.460 135 E N -0.479 119.720 120.200 -0.001 0.000 2.722 135 E HA -0.258 4.092 4.350 -0.000 0.000 0.265 135 E C 1.072 177.631 176.600 -0.068 0.000 1.081 135 E CA 0.927 57.310 56.400 -0.029 0.000 0.781 135 E CB -0.774 28.911 29.700 -0.025 0.000 1.372 135 E HN 0.819 nan 8.360 nan 0.000 0.423 136 E N 1.141 121.274 120.200 -0.111 0.000 2.072 136 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 136 E C 1.490 177.960 176.600 -0.217 0.000 0.985 136 E CA 1.154 57.420 56.400 -0.223 0.000 0.801 136 E CB 0.203 29.620 29.700 -0.471 0.000 0.750 136 E HN 0.354 nan 8.360 nan 0.000 0.452 137 E N 0.216 120.299 120.200 -0.194 0.000 2.268 137 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 137 E C 1.955 178.510 176.600 -0.075 0.000 0.995 137 E CA 1.214 57.538 56.400 -0.126 0.000 0.836 137 E CB 0.141 29.780 29.700 -0.102 0.000 0.763 137 E HN 0.338 nan 8.360 nan 0.000 0.491 138 V N -3.310 116.562 119.914 -0.069 0.000 3.427 138 V HA 0.251 4.370 4.120 -0.000 0.000 0.305 138 V C 0.431 176.493 176.094 -0.053 0.000 1.412 138 V CA -0.066 62.203 62.300 -0.051 0.000 1.086 138 V CB 0.074 31.872 31.823 -0.041 0.000 0.964 138 V HN 0.010 nan 8.190 nan 0.000 0.439 139 S N 0.594 116.254 115.700 -0.067 0.000 3.682 139 S HA -0.128 4.342 4.470 -0.000 0.000 0.354 139 S C 0.983 175.550 174.600 -0.054 0.000 1.034 139 S CA 0.550 58.710 58.200 -0.065 0.000 1.084 139 S CB -1.848 61.316 63.200 -0.060 0.000 0.903 139 S HN 1.537 nan 8.310 nan 0.000 0.470 140 G N 0.495 109.265 108.800 -0.049 0.000 2.442 140 G HA2 0.467 4.427 3.960 -0.000 0.000 0.249 140 G HA3 0.467 4.427 3.960 -0.000 0.000 0.249 140 G C 0.717 175.597 174.900 -0.033 0.000 1.263 140 G CA 0.086 45.163 45.100 -0.037 0.000 0.846 140 G HN 0.694 nan 8.290 nan 0.000 0.555 141 K N 0.921 121.305 120.400 -0.028 0.000 2.211 141 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 141 K C 1.540 178.131 176.600 -0.016 0.000 1.047 141 K CA 1.760 58.032 56.287 -0.023 0.000 0.935 141 K CB -0.215 32.273 32.500 -0.020 0.000 0.728 141 K HN 0.595 nan 8.250 nan 0.000 0.452 142 E N -0.129 120.064 120.200 -0.011 0.000 2.419 142 E HA 0.147 4.497 4.350 -0.000 0.000 0.190 142 E C 1.118 177.720 176.600 0.003 0.000 1.040 142 E CA 0.221 56.620 56.400 -0.001 0.000 0.900 142 E CB 0.157 29.859 29.700 0.003 0.000 1.054 142 E HN 0.577 nan 8.360 nan 0.000 0.462 143 G N 1.203 109.997 108.800 -0.009 0.000 2.928 143 G HA2 0.047 4.007 3.960 -0.000 0.000 0.163 143 G HA3 0.047 4.007 3.960 -0.000 0.000 0.163 143 G C 1.108 176.001 174.900 -0.011 0.000 1.573 143 G CA -0.489 44.605 45.100 -0.010 0.000 1.084 143 G HN 0.181 nan 8.290 nan 0.000 0.569 144 I N 0.726 121.280 120.570 -0.027 0.000 2.264 144 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 144 I C 2.423 178.511 176.117 -0.047 0.000 1.111 144 I CA 1.879 63.155 61.300 -0.040 0.000 1.382 144 I CB -0.569 37.400 38.000 -0.053 0.000 1.060 144 I HN 0.748 nan 8.210 nan 0.000 0.418 145 E N 0.465 120.638 120.200 -0.045 0.000 2.160 145 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 145 E C 2.134 178.712 176.600 -0.037 0.000 0.991 145 E CA 1.724 58.098 56.400 -0.043 0.000 0.810 145 E CB 0.051 29.726 29.700 -0.041 0.000 0.742 145 E HN 0.630 nan 8.360 nan 0.000 0.466 146 S N -1.007 114.677 115.700 -0.027 0.000 2.489 146 S HA -0.023 4.446 4.470 -0.000 0.000 0.228 146 S C 1.789 176.368 174.600 -0.035 0.000 0.995 146 S CA 0.691 58.881 58.200 -0.017 0.000 0.934 146 S CB 0.511 63.715 63.200 0.006 0.000 0.771 146 S HN 0.140 nan 8.310 nan 0.000 0.522 147 V N 1.370 121.241 119.914 -0.071 0.000 2.795 147 V HA 0.180 4.300 4.120 -0.000 0.000 0.243 147 V C 2.333 178.283 176.094 -0.241 0.000 1.069 147 V CA 0.560 62.748 62.300 -0.185 0.000 1.089 147 V CB -0.661 31.029 31.823 -0.222 0.000 0.756 147 V HN 0.382 nan 8.190 nan 0.000 0.471 148 L N 0.558 121.693 121.223 -0.146 0.000 2.013 148 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 148 L C 0.013 176.819 176.870 -0.107 0.000 1.073 148 L CA 1.922 56.697 54.840 -0.108 0.000 0.753 148 L CB -2.009 40.054 42.059 0.006 0.000 0.890 148 L HN 0.373 nan 8.230 nan 0.000 0.432 149 P HA -0.119 nan 4.420 nan 0.000 0.223 149 P C 1.344 178.596 177.300 -0.081 0.000 1.144 149 P CA 1.513 64.576 63.100 -0.062 0.000 0.783 149 P CB -0.103 31.573 31.700 -0.041 0.000 0.771 150 G N -1.472 107.250 108.800 -0.130 0.000 2.576 150 G HA2 0.056 4.016 3.960 -0.000 0.000 0.210 150 G HA3 0.056 4.016 3.960 -0.000 0.000 0.210 150 G C 0.346 175.138 174.900 -0.180 0.000 1.143 150 G CA 0.026 45.048 45.100 -0.129 0.000 0.819 150 G HN 0.072 nan 8.290 nan 0.000 0.534 151 L N 2.233 123.276 121.223 -0.299 0.000 2.483 151 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 151 L C -1.404 175.359 176.870 -0.178 0.000 1.220 151 L CA -2.090 52.566 54.840 -0.307 0.000 0.833 151 L CB -0.028 41.790 42.059 -0.401 0.000 1.102 151 L HN 0.071 nan 8.230 nan 0.000 0.490 152 P HA 0.135 nan 4.420 nan 0.000 0.271 152 P C -2.577 174.645 177.300 -0.131 0.000 1.233 152 P CA -1.080 61.963 63.100 -0.096 0.000 0.789 152 P CB -0.671 30.993 31.700 -0.059 0.000 0.951 153 P HA 0.037 nan 4.420 nan 0.000 0.267 153 P C -0.457 176.717 177.300 -0.210 0.000 1.209 153 P CA 0.271 63.292 63.100 -0.132 0.000 0.763 153 P CB 0.174 31.832 31.700 -0.070 0.000 0.816 154 V N 3.102 122.773 119.914 -0.404 0.000 2.406 154 V HA 0.071 4.191 4.120 -0.000 0.000 0.272 154 V C 1.817 177.654 176.094 -0.429 0.000 1.043 154 V CA 0.336 62.278 62.300 -0.598 0.000 0.915 154 V CB 0.882 31.947 31.823 -1.264 0.000 0.988 154 V HN 0.696 nan 8.190 nan 0.000 0.466 155 S N 4.530 120.120 115.700 -0.184 0.000 2.388 155 S HA 0.125 4.595 4.470 -0.000 0.000 0.223 155 S C 0.164 174.858 174.600 0.156 0.000 1.034 155 S CA 0.613 58.816 58.200 0.006 0.000 0.963 155 S CB 0.049 63.283 63.200 0.057 0.000 0.827 155 S HN 0.625 nan 8.310 nan 0.000 0.481 156 F N 0.092 119.990 119.950 -0.087 0.000 2.654 156 F HA 0.680 5.207 4.527 -0.000 0.000 0.308 156 F C -1.267 174.475 175.800 -0.097 0.000 1.108 156 F CA -0.682 57.297 58.000 -0.035 0.000 0.957 156 F CB 1.216 40.221 39.000 0.008 0.000 1.309 156 F HN 0.069 nan 8.300 nan 0.000 0.446 157 A N 5.219 127.426 122.820 -1.022 0.000 2.475 157 A HA 0.816 5.136 4.320 -0.000 0.000 0.301 157 A C -1.718 175.211 177.584 -1.093 0.000 1.059 157 A CA -0.663 50.893 52.037 -0.801 0.000 0.710 157 A CB 1.316 20.213 19.000 -0.173 0.000 1.288 157 A HN 0.693 nan 8.150 nan 0.000 0.408 158 I N 1.954 122.106 120.570 -0.695 0.000 2.339 158 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 158 I C -0.755 175.214 176.117 -0.247 0.000 0.994 158 I CA -0.813 60.213 61.300 -0.457 0.000 1.191 158 I CB 1.827 39.657 38.000 -0.283 0.000 1.343 158 I HN 0.294 nan 8.210 nan 0.000 0.458 159 V N 5.541 125.355 119.914 -0.165 0.000 2.347 159 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 159 V C 0.760 176.855 176.094 0.001 0.000 1.021 159 V CA -0.559 61.689 62.300 -0.087 0.000 0.847 159 V CB 1.386 33.157 31.823 -0.087 0.000 0.990 159 V HN 0.906 nan 8.190 nan 0.000 0.444 160 G N 4.749 113.562 108.800 0.021 0.000 2.519 160 G HA2 0.473 4.433 3.960 -0.000 0.000 0.306 160 G HA3 0.473 4.433 3.960 -0.000 0.000 0.306 160 G C -0.218 174.738 174.900 0.093 0.000 0.965 160 G CA -0.101 45.056 45.100 0.096 0.000 1.291 160 G HN 0.581 nan 8.290 nan 0.000 0.450 161 E N 2.297 122.560 120.200 0.105 0.000 2.393 161 E HA 0.324 4.673 4.350 -0.000 0.000 0.273 161 E C -2.707 173.947 176.600 0.090 0.000 0.918 161 E CA -1.975 54.486 56.400 0.101 0.000 0.773 161 E CB 2.903 32.660 29.700 0.096 0.000 1.275 161 E HN 0.164 nan 8.360 nan 0.000 0.451 162 P HA 0.016 nan 4.420 nan 0.000 0.264 162 P C 0.332 177.664 177.300 0.054 0.000 1.236 162 P CA 0.296 63.419 63.100 0.038 0.000 0.811 162 P CB -0.202 31.500 31.700 0.002 0.000 0.840 163 T N -0.713 113.881 114.554 0.067 0.000 3.337 163 T HA 0.187 4.537 4.350 -0.000 0.000 0.299 163 T C 0.240 174.944 174.700 0.007 0.000 0.998 163 T CA -0.511 61.648 62.100 0.097 0.000 0.948 163 T CB -0.386 68.642 68.868 0.266 0.000 1.170 163 T HN 0.350 nan 8.240 nan 0.000 0.508 167 P HA 0.239 nan 4.420 nan 0.000 0.280 167 P C -0.784 176.542 177.300 0.043 0.000 1.300 167 P CA -0.096 63.146 63.100 0.237 0.000 0.785 167 P CB 0.201 32.050 31.700 0.249 0.000 0.874 168 A N 4.852 127.552 122.820 -0.200 0.000 2.376 168 A HA 0.273 4.593 4.320 -0.000 0.000 0.298 168 A C 1.185 178.563 177.584 -0.343 0.000 1.271 168 A CA -0.519 51.072 52.037 -0.742 0.000 0.926 168 A CB -0.835 17.761 19.000 -0.673 0.000 1.141 168 A HN 0.689 nan 8.150 nan 0.000 0.539 169 I N -0.143 120.256 120.570 -0.285 0.000 3.875 169 I HA 0.587 4.757 4.170 -0.000 0.000 0.329 169 I C 0.528 176.567 176.117 -0.131 0.000 1.295 169 I CA 0.276 61.497 61.300 -0.131 0.000 1.129 169 I CB 0.121 38.096 38.000 -0.042 0.000 1.008 169 I HN 0.451 nan 8.210 nan 0.000 0.413 170 A N 1.153 123.861 122.820 -0.188 0.000 2.547 170 A HA 0.742 5.062 4.320 -0.000 0.000 0.297 170 A C -1.157 176.335 177.584 -0.153 0.000 1.056 170 A CA -0.438 51.520 52.037 -0.132 0.000 0.688 170 A CB 1.679 20.626 19.000 -0.088 0.000 1.282 170 A HN 0.339 nan 8.150 nan 0.000 0.400 171 E N 1.544 121.680 120.200 -0.107 0.000 2.290 171 E HA 0.367 4.717 4.350 -0.000 0.000 0.274 171 E C -1.037 175.528 176.600 -0.058 0.000 0.889 171 E CA -0.623 55.722 56.400 -0.091 0.000 0.760 171 E CB 1.334 30.973 29.700 -0.100 0.000 1.206 171 E HN 0.618 nan 8.360 nan 0.000 0.419 172 K N 1.544 121.920 120.400 -0.040 0.000 2.355 172 K HA 0.280 4.600 4.320 -0.000 0.000 0.270 172 K C 0.406 176.987 176.600 -0.031 0.000 1.003 172 K CA 0.042 56.314 56.287 -0.025 0.000 0.957 172 K CB 0.929 33.420 32.500 -0.014 0.000 0.939 172 K HN 0.541 nan 8.250 nan 0.000 0.482 173 G N 1.139 109.923 108.800 -0.026 0.000 2.537 173 G HA2 0.513 4.473 3.960 -0.000 0.000 0.297 173 G HA3 0.513 4.473 3.960 -0.000 0.000 0.297 173 G C -1.230 173.654 174.900 -0.026 0.000 1.310 173 G CA -0.385 44.698 45.100 -0.029 0.000 1.027 173 G HN 0.406 nan 8.290 nan 0.000 0.505 177 L N 3.998 125.171 121.223 -0.083 0.000 2.325 177 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 177 L C -0.574 176.211 176.870 -0.142 0.000 1.004 177 L CA 0.245 55.039 54.840 -0.075 0.000 0.823 177 L CB 1.599 43.652 42.059 -0.010 0.000 1.236 177 L HN 0.631 nan 8.230 nan 0.000 0.415 178 D N 4.994 125.314 120.400 -0.133 0.000 2.317 178 D HA 0.329 4.969 4.640 -0.000 0.000 0.234 178 D C -0.682 175.478 176.300 -0.233 0.000 1.112 178 D CA 0.011 53.904 54.000 -0.178 0.000 0.840 178 D CB 2.023 42.752 40.800 -0.118 0.000 1.078 178 D HN 0.215 nan 8.370 nan 0.000 0.486 179 V N 2.444 122.089 119.914 -0.450 0.000 2.459 179 V HA 0.430 4.550 4.120 -0.000 0.000 0.295 179 V C 0.339 176.180 176.094 -0.421 0.000 1.029 179 V CA -0.477 61.509 62.300 -0.523 0.000 0.874 179 V CB 2.055 33.279 31.823 -1.000 0.000 0.985 179 V HN 0.461 nan 8.190 nan 0.000 0.438 180 T N 3.702 118.136 114.554 -0.199 0.000 2.840 180 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 180 T C -0.167 174.519 174.700 -0.022 0.000 0.991 180 T CA -0.317 61.730 62.100 -0.088 0.000 0.964 180 T CB 1.602 70.436 68.868 -0.057 0.000 0.954 180 T HN 0.922 nan 8.240 nan 0.000 0.438 181 A N 2.824 125.663 122.820 0.031 0.000 2.276 181 A HA 0.676 4.995 4.320 -0.000 0.000 0.316 181 A C 0.306 177.908 177.584 0.030 0.000 1.229 181 A CA -0.568 51.502 52.037 0.055 0.000 0.851 181 A CB 0.388 19.453 19.000 0.108 0.000 1.165 181 A HN 0.678 nan 8.150 nan 0.000 0.513 182 T N 2.585 117.151 114.554 0.019 0.000 2.743 182 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 182 T C 0.860 175.567 174.700 0.011 0.000 0.972 182 T CA 0.370 62.476 62.100 0.009 0.000 0.967 182 T CB 1.286 70.156 68.868 0.003 0.000 0.926 182 T HN 0.927 nan 8.240 nan 0.000 0.459 183 G N 2.580 111.383 108.800 0.005 0.000 2.940 183 G HA2 0.704 4.664 3.960 -0.000 0.000 0.164 183 G HA3 0.704 4.664 3.960 -0.000 0.000 0.164 183 G C -0.966 173.933 174.900 -0.001 0.000 1.326 183 G CA -0.669 44.432 45.100 0.003 0.000 1.020 183 G HN 0.546 nan 8.290 nan 0.000 0.586 184 K N -0.453 119.945 120.400 -0.004 0.000 2.501 184 K HA 0.588 4.908 4.320 -0.000 0.000 0.252 184 K C -0.473 176.122 176.600 -0.009 0.000 0.934 184 K CA -0.657 55.629 56.287 -0.002 0.000 0.797 184 K CB 2.548 35.052 32.500 0.007 0.000 1.270 184 K HN 0.640 nan 8.250 nan 0.000 0.431 185 A N 1.304 124.116 122.820 -0.012 0.000 2.466 185 A HA 0.680 5.000 4.320 -0.000 0.000 0.238 185 A C 0.370 177.949 177.584 -0.007 0.000 1.074 185 A CA 0.859 52.882 52.037 -0.024 0.000 0.774 185 A CB 0.261 19.242 19.000 -0.030 0.000 1.015 185 A HN 0.847 nan 8.150 nan 0.000 0.498 186 G N -0.522 108.262 108.800 -0.026 0.000 2.342 186 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 186 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 186 G C -1.720 173.158 174.900 -0.037 0.000 1.313 186 G CA -0.907 44.211 45.100 0.029 0.000 0.830 186 G HN 0.911 nan 8.290 nan 0.000 0.506 187 H N 0.219 119.280 119.070 -0.015 0.000 2.517 187 H HA 0.597 5.153 4.556 -0.000 0.000 0.317 187 H C 1.280 176.603 175.328 -0.009 0.000 1.080 187 H CA 0.399 56.436 56.048 -0.018 0.000 1.301 187 H CB 1.867 31.622 29.762 -0.011 0.000 1.425 187 H HN 0.698 nan 8.280 nan 0.000 0.471 188 A N 3.309 126.174 122.820 0.075 0.000 2.015 188 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 188 A C 2.129 179.761 177.584 0.079 0.000 1.163 188 A CA 1.411 53.483 52.037 0.059 0.000 0.646 188 A CB -0.539 18.482 19.000 0.035 0.000 0.806 188 A HN 0.737 nan 8.150 nan 0.000 0.448 189 A N -0.903 121.973 122.820 0.092 0.000 2.238 189 A HA 0.272 4.592 4.320 -0.000 0.000 0.208 189 A C 1.187 178.804 177.584 0.056 0.000 1.177 189 A CA -0.024 52.059 52.037 0.076 0.000 0.804 189 A CB -0.040 19.005 19.000 0.074 0.000 0.823 189 A HN 0.526 nan 8.150 nan 0.000 0.482 190 R N -1.194 119.344 120.500 0.064 0.000 2.960 190 R HA 0.383 4.723 4.340 -0.000 0.000 0.249 190 R C -1.288 175.035 176.300 0.039 0.000 1.192 190 R CA -0.831 55.286 56.100 0.027 0.000 1.035 190 R CB 0.525 30.812 30.300 -0.021 0.000 1.234 190 R HN 0.089 nan 8.270 nan 0.000 0.493 191 D N 1.535 121.949 120.400 0.023 0.000 2.564 191 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 191 D C -1.027 175.292 176.300 0.033 0.000 1.149 191 D CA 0.143 54.161 54.000 0.030 0.000 0.994 191 D CB 0.082 40.894 40.800 0.020 0.000 1.029 191 D HN 0.324 nan 8.370 nan 0.000 0.517 192 E N 0.486 120.716 120.200 0.049 0.000 2.390 192 E HA 0.639 4.989 4.350 -0.000 0.000 0.277 192 E C -0.104 176.528 176.600 0.053 0.000 0.939 192 E CA -1.245 55.188 56.400 0.055 0.000 0.769 192 E CB 1.995 31.748 29.700 0.089 0.000 1.251 192 E HN 0.359 nan 8.360 nan 0.000 0.450 193 G N 1.586 110.412 108.800 0.043 0.000 2.712 193 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.683 193 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.683 193 G C -1.454 173.463 174.900 0.028 0.000 1.320 193 G CA -0.474 44.643 45.100 0.028 0.000 0.847 193 G HN 0.582 nan 8.290 nan 0.000 0.553 194 D N -0.200 120.209 120.400 0.015 0.000 2.542 194 D HA 0.373 5.013 4.640 -0.000 0.000 0.252 194 D C -0.114 176.181 176.300 -0.008 0.000 1.222 194 D CA -0.601 53.412 54.000 0.022 0.000 0.895 194 D CB 0.777 41.592 40.800 0.024 0.000 1.207 194 D HN 0.478 nan 8.370 nan 0.000 0.558 195 N N 2.922 121.606 118.700 -0.027 0.000 2.416 195 N HA 0.108 4.848 4.740 -0.000 0.000 0.265 195 N C 0.689 176.135 175.510 -0.106 0.000 1.195 195 N CA 0.010 52.962 53.050 -0.164 0.000 0.943 195 N CB 1.340 39.539 38.487 -0.480 0.000 1.115 195 N HN 0.507 nan 8.380 nan 0.000 0.481 196 A N 4.979 127.751 122.820 -0.079 0.000 2.121 196 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 196 A C 2.069 179.652 177.584 -0.002 0.000 1.154 196 A CA 0.687 52.715 52.037 -0.016 0.000 0.679 196 A CB -0.170 18.827 19.000 -0.005 0.000 0.795 196 A HN 0.807 nan 8.150 nan 0.000 0.458 197 I N -1.736 118.784 120.570 -0.082 0.000 2.233 197 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 197 I C 2.186 178.345 176.117 0.070 0.000 1.093 197 I CA 1.024 62.299 61.300 -0.042 0.000 1.380 197 I CB -0.482 37.446 38.000 -0.120 0.000 1.067 197 I HN 0.335 nan 8.210 nan 0.000 0.413 198 Y N 1.661 121.978 120.300 0.029 0.000 2.165 198 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 198 Y C 2.451 178.368 175.900 0.030 0.000 1.155 198 Y CA 0.795 58.909 58.100 0.024 0.000 1.164 198 Y CB -1.129 37.343 38.460 0.021 0.000 0.978 198 Y HN 0.114 nan 8.280 nan 0.000 0.513 199 K N -0.089 120.417 120.400 0.178 0.000 2.218 199 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 199 K C 1.687 178.363 176.600 0.126 0.000 1.046 199 K CA 1.704 58.067 56.287 0.126 0.000 0.933 199 K CB -0.322 32.237 32.500 0.098 0.000 0.728 199 K HN 0.395 nan 8.250 nan 0.000 0.454 200 V N -2.085 117.909 119.914 0.133 0.000 3.621 200 V HA 0.093 4.213 4.120 -0.000 0.000 0.285 200 V C 1.446 177.559 176.094 0.033 0.000 1.346 200 V CA 0.297 62.677 62.300 0.133 0.000 1.104 200 V CB -0.498 31.430 31.823 0.176 0.000 0.913 200 V HN 0.115 nan 8.190 nan 0.000 0.432 201 L N 0.439 121.695 121.223 0.055 0.000 2.093 201 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 201 L C 2.526 179.417 176.870 0.036 0.000 1.085 201 L CA 1.665 56.525 54.840 0.032 0.000 0.755 201 L CB -0.684 41.408 42.059 0.056 0.000 0.904 201 L HN 0.362 nan 8.230 nan 0.000 0.435 202 N N -0.299 118.435 118.700 0.055 0.000 2.250 202 N HA -0.132 4.607 4.740 -0.000 0.000 0.181 202 N C 1.435 177.009 175.510 0.106 0.000 1.017 202 N CA 0.933 54.025 53.050 0.069 0.000 0.866 202 N CB -0.225 38.293 38.487 0.051 0.000 0.985 202 N HN 0.232 nan 8.380 nan 0.000 0.429 203 D N 1.016 121.481 120.400 0.108 0.000 2.104 203 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 203 D C 2.050 178.533 176.300 0.303 0.000 0.994 203 D CA 0.644 54.755 54.000 0.185 0.000 0.830 203 D CB -0.174 40.817 40.800 0.318 0.000 0.959 203 D HN 0.279 nan 8.370 nan 0.000 0.452 204 I N 0.883 121.521 120.570 0.112 0.000 2.252 204 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 204 I C 2.445 178.656 176.117 0.158 0.000 1.102 204 I CA 0.900 62.233 61.300 0.055 0.000 1.385 204 I CB -0.212 37.660 38.000 -0.214 0.000 1.064 204 I HN -0.077 nan 8.210 nan 0.000 0.414 205 A N 0.115 123.004 122.820 0.114 0.000 1.933 205 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 205 A C 2.112 179.776 177.584 0.132 0.000 1.175 205 A CA 1.493 53.590 52.037 0.099 0.000 0.628 205 A CB -1.173 17.870 19.000 0.073 0.000 0.814 205 A HN 0.667 nan 8.150 nan 0.000 0.444 206 W N -0.324 120.964 121.300 -0.021 0.000 2.358 206 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 206 W C 1.657 178.122 176.519 -0.090 0.000 1.208 206 W CA 1.883 59.166 57.345 -0.102 0.000 1.274 206 W CB -0.379 28.943 29.460 -0.231 0.000 1.138 206 W HN 0.293 nan 8.180 nan 0.000 0.515 207 F N 0.533 120.659 119.950 0.294 0.000 2.126 207 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 207 F C 2.750 178.533 175.800 -0.028 0.000 1.096 207 F CA 2.294 60.384 58.000 0.149 0.000 1.255 207 F CB -1.088 38.072 39.000 0.267 0.000 0.997 207 F HN -0.128 nan 8.300 nan 0.000 0.479 208 R N 0.218 120.811 120.500 0.154 0.000 2.090 208 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 208 R C 1.142 177.421 176.300 -0.035 0.000 1.110 208 R CA 1.823 57.957 56.100 0.055 0.000 0.973 208 R CB -0.188 30.141 30.300 0.048 0.000 0.869 208 R HN 0.173 nan 8.270 nan 0.000 0.440 209 D N -1.009 119.328 120.400 -0.105 0.000 2.366 209 D HA -0.063 4.576 4.640 -0.000 0.000 0.205 209 D C -0.192 175.944 176.300 -0.274 0.000 1.022 209 D CA 0.141 54.049 54.000 -0.152 0.000 0.868 209 D CB -0.055 40.681 40.800 -0.107 0.000 0.953 209 D HN 0.129 nan 8.370 nan 0.000 0.514 210 Y N 2.610 122.523 120.300 -0.646 0.000 2.526 210 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 210 Y C 0.104 175.705 175.900 -0.499 0.000 1.156 210 Y CA -0.059 57.537 58.100 -0.840 0.000 1.419 210 Y CB 0.416 37.823 38.460 -1.755 0.000 1.250 210 Y HN -0.368 nan 8.280 nan 0.000 0.540 211 R N 6.898 126.794 120.500 -1.007 0.000 2.360 211 R HA 0.211 4.551 4.340 -0.000 0.000 0.318 211 R C -1.331 174.480 176.300 -0.813 0.000 0.950 211 R CA -0.923 54.810 56.100 -0.612 0.000 0.837 211 R CB 0.482 30.577 30.300 -0.341 0.000 1.165 211 R HN 0.613 nan 8.270 nan 0.000 0.458 212 F N 1.685 121.380 119.950 -0.425 0.000 2.563 212 F HA -0.017 4.510 4.527 -0.000 0.000 0.363 212 F C 2.106 177.884 175.800 -0.037 0.000 1.123 212 F CA 0.399 58.296 58.000 -0.172 0.000 1.307 212 F CB 0.670 39.566 39.000 -0.173 0.000 1.115 212 F HN 0.509 nan 8.300 nan 0.000 0.592 213 E N 1.604 121.929 120.200 0.209 0.000 2.070 213 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 213 E C 0.212 176.919 176.600 0.179 0.000 1.004 213 E CA 1.293 57.786 56.400 0.154 0.000 0.805 213 E CB 0.016 29.818 29.700 0.170 0.000 0.744 213 E HN 0.478 nan 8.360 nan 0.000 0.451 214 K N 1.580 122.159 120.400 0.298 0.000 2.312 214 K HA 0.214 4.534 4.320 -0.000 0.000 0.287 214 K C -0.454 176.250 176.600 0.174 0.000 1.062 214 K CA 0.078 56.445 56.287 0.134 0.000 0.934 214 K CB 1.235 33.660 32.500 -0.124 0.000 1.027 214 K HN -0.010 nan 8.250 nan 0.000 0.478 215 E N 1.341 121.592 120.200 0.085 0.000 2.199 215 E HA 0.159 4.509 4.350 -0.000 0.000 0.269 215 E C -1.224 175.398 176.600 0.038 0.000 0.899 215 E CA -0.479 55.964 56.400 0.072 0.000 0.772 215 E CB 1.866 31.595 29.700 0.048 0.000 1.155 215 E HN 0.415 nan 8.360 nan 0.000 0.408 216 S N 3.442 119.164 115.700 0.036 0.000 2.508 216 S HA 0.309 4.779 4.470 -0.000 0.000 0.284 216 S C -1.840 172.771 174.600 0.019 0.000 1.192 216 S CA -1.603 56.609 58.200 0.019 0.000 1.070 216 S CB 0.945 64.156 63.200 0.017 0.000 1.004 216 S HN 0.352 nan 8.310 nan 0.000 0.493 217 P HA -0.014 nan 4.420 nan 0.000 0.219 217 P C 1.015 178.330 177.300 0.025 0.000 1.146 217 P CA 0.998 64.109 63.100 0.019 0.000 0.808 217 P CB 0.121 31.831 31.700 0.016 0.000 0.779 218 L N -2.159 119.076 121.223 0.021 0.000 2.253 218 L HA 0.090 4.430 4.340 -0.000 0.000 0.205 218 L C 1.905 178.793 176.870 0.029 0.000 1.078 218 L CA 0.780 55.637 54.840 0.027 0.000 0.805 218 L CB -0.311 41.750 42.059 0.004 0.000 0.963 218 L HN -0.105 nan 8.230 nan 0.000 0.459 219 L N -0.774 120.461 121.223 0.020 0.000 2.728 219 L HA 0.355 4.695 4.340 -0.000 0.000 0.238 219 L C 1.193 178.081 176.870 0.030 0.000 1.143 219 L CA 0.002 54.856 54.840 0.024 0.000 0.937 219 L CB 0.028 42.095 42.059 0.012 0.000 1.225 219 L HN 0.323 nan 8.230 nan 0.000 0.507 220 G N 1.693 110.512 108.800 0.031 0.000 2.575 220 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.267 220 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.267 220 G C -2.567 172.359 174.900 0.044 0.000 1.264 220 G CA -0.368 44.751 45.100 0.033 0.000 0.935 220 G HN 0.147 nan 8.290 nan 0.000 0.568 221 P HA 0.485 nan 4.420 nan 0.000 0.278 221 P C 0.309 177.645 177.300 0.060 0.000 1.258 221 P CA -0.407 62.732 63.100 0.066 0.000 0.811 221 P CB 1.081 32.808 31.700 0.044 0.000 1.063 222 V N 1.760 121.715 119.914 0.069 0.000 2.694 222 V HA -0.034 4.086 4.120 -0.000 0.000 0.306 222 V C 1.101 177.219 176.094 0.040 0.000 1.054 222 V CA 0.902 63.200 62.300 -0.004 0.000 1.161 222 V CB -0.591 31.092 31.823 -0.234 0.000 0.916 222 V HN 0.605 nan 8.190 nan 0.000 0.490 226 V N 3.520 123.443 119.914 0.015 0.000 2.389 226 V HA 0.387 4.507 4.120 -0.000 0.000 0.264 226 V C 1.336 177.437 176.094 0.011 0.000 1.049 226 V CA 0.227 62.529 62.300 0.003 0.000 0.932 226 V CB 0.541 32.341 31.823 -0.039 0.000 1.011 226 V HN 1.110 nan 8.190 nan 0.000 0.475 227 T N 1.144 115.711 114.554 0.021 0.000 3.004 227 T HA 0.327 4.677 4.350 -0.000 0.000 0.266 227 T C 0.083 174.797 174.700 0.024 0.000 0.986 227 T CA -0.111 62.000 62.100 0.017 0.000 0.902 227 T CB 0.513 69.387 68.868 0.011 0.000 1.118 227 T HN 0.289 nan 8.240 nan 0.000 0.522 228 V N 1.508 121.448 119.914 0.043 0.000 2.808 228 V HA 0.683 4.803 4.120 -0.000 0.000 0.308 228 V C -1.183 174.964 176.094 0.087 0.000 1.099 228 V CA -1.076 61.252 62.300 0.047 0.000 0.920 228 V CB 2.328 34.170 31.823 0.032 0.000 1.014 228 V HN 0.506 nan 8.190 nan 0.000 0.425 229 I N 3.573 124.186 120.570 0.070 0.000 2.802 229 I HA 0.632 4.802 4.170 -0.000 0.000 0.298 229 I C -1.493 174.661 176.117 0.062 0.000 1.176 229 I CA -0.267 61.090 61.300 0.095 0.000 1.025 229 I CB 2.341 40.381 38.000 0.067 0.000 1.243 229 I HN 0.655 nan 8.210 nan 0.000 0.424 230 N N 5.132 123.874 118.700 0.069 0.000 2.371 230 N HA 0.808 5.548 4.740 -0.000 0.000 0.280 230 N C -1.807 173.726 175.510 0.037 0.000 1.084 230 N CA -0.495 52.580 53.050 0.041 0.000 0.892 230 N CB 2.483 40.987 38.487 0.028 0.000 1.653 230 N HN 0.749 nan 8.380 nan 0.000 0.480 231 A N 0.583 123.415 122.820 0.020 0.000 2.594 231 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 231 A C -0.043 177.537 177.584 -0.006 0.000 1.056 231 A CA 0.057 52.098 52.037 0.007 0.000 0.693 231 A CB 1.075 20.079 19.000 0.007 0.000 1.278 231 A HN 1.106 nan 8.150 nan 0.000 0.408 232 G N -0.231 108.559 108.800 -0.017 0.000 2.795 232 G HA2 0.346 4.306 3.960 -0.000 0.000 0.664 232 G HA3 0.346 4.306 3.960 -0.000 0.000 0.664 232 G C 0.400 175.289 174.900 -0.018 0.000 1.381 232 G CA 0.591 45.677 45.100 -0.024 0.000 0.853 232 G HN 2.475 nan 8.290 nan 0.000 0.545 233 T N -3.285 111.255 114.554 -0.023 0.000 3.388 233 T HA 0.466 4.816 4.350 -0.000 0.000 0.254 233 T C 0.763 175.454 174.700 -0.016 0.000 1.002 233 T CA 1.243 63.330 62.100 -0.021 0.000 1.164 233 T CB 0.218 69.066 68.868 -0.032 0.000 1.184 233 T HN 1.704 nan 8.240 nan 0.000 0.399 234 Q N 0.691 120.471 119.800 -0.034 0.000 2.484 234 Q HA 0.487 4.827 4.340 -0.000 0.000 0.285 234 Q C 0.654 176.625 176.000 -0.048 0.000 1.097 234 Q CA -0.639 55.143 55.803 -0.035 0.000 0.802 234 Q CB 0.930 29.621 28.738 -0.078 0.000 1.444 234 Q HN 0.575 nan 8.270 nan 0.000 0.429 235 H N 0.687 119.750 119.070 -0.012 0.000 2.457 235 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 235 H C 0.861 176.184 175.328 -0.008 0.000 1.064 235 H CA 2.011 58.054 56.048 -0.009 0.000 1.330 235 H CB 0.020 29.781 29.762 -0.001 0.000 1.395 235 H HN 0.751 nan 8.280 nan 0.000 0.541 236 N N 1.099 119.484 118.700 -0.526 0.000 2.268 236 N HA 0.032 4.772 4.740 -0.000 0.000 0.204 236 N C -0.709 174.707 175.510 -0.158 0.000 1.124 236 N CA -0.007 52.875 53.050 -0.280 0.000 0.838 236 N CB 0.281 38.547 38.487 -0.368 0.000 0.994 236 N HN 0.243 nan 8.380 nan 0.000 0.489 237 V N 1.322 121.152 119.914 -0.141 0.000 2.417 237 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 237 V C 0.333 176.379 176.094 -0.081 0.000 1.024 237 V CA -1.070 61.158 62.300 -0.120 0.000 0.861 237 V CB 1.899 33.648 31.823 -0.123 0.000 0.985 237 V HN -0.080 nan 8.190 nan 0.000 0.436 238 V N 8.064 127.935 119.914 -0.072 0.000 2.599 238 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 238 V C -1.733 174.317 176.094 -0.073 0.000 1.034 238 V CA -0.781 61.481 62.300 -0.064 0.000 1.115 238 V CB 0.853 32.651 31.823 -0.042 0.000 0.934 238 V HN 0.795 nan 8.190 nan 0.000 0.485 239 P HA 0.231 nan 4.420 nan 0.000 0.279 239 P C -0.067 177.195 177.300 -0.063 0.000 1.318 239 P CA -0.305 62.751 63.100 -0.074 0.000 0.819 239 P CB 1.036 32.685 31.700 -0.085 0.000 0.927 240 D N 1.913 122.287 120.400 -0.044 0.000 2.144 240 D HA -0.113 4.527 4.640 -0.000 0.000 0.199 240 D C 0.701 176.990 176.300 -0.018 0.000 0.984 240 D CA 1.718 55.701 54.000 -0.030 0.000 0.834 240 D CB 0.304 41.088 40.800 -0.027 0.000 0.955 240 D HN 0.402 nan 8.370 nan 0.000 0.465 241 K N -0.792 119.598 120.400 -0.016 0.000 2.498 241 K HA 0.476 4.796 4.320 -0.000 0.000 0.254 241 K C -1.950 174.655 176.600 0.008 0.000 0.933 241 K CA -0.743 55.542 56.287 -0.003 0.000 0.806 241 K CB 2.352 34.848 32.500 -0.006 0.000 1.301 241 K HN 0.034 nan 8.250 nan 0.000 0.432 242 C N 2.847 122.165 119.300 0.030 0.000 2.535 242 C HA 0.695 5.155 4.460 -0.000 0.000 0.319 242 C C -1.023 174.017 174.990 0.083 0.000 1.171 242 C CA -0.080 58.977 59.018 0.064 0.000 1.394 242 C CB 0.790 28.584 27.740 0.091 0.000 1.990 242 C HN 0.873 nan 8.230 nan 0.000 0.466 243 T N 2.702 117.304 114.554 0.081 0.000 2.841 243 T HA 0.853 5.203 4.350 -0.000 0.000 0.283 243 T C -0.784 173.998 174.700 0.137 0.000 1.000 243 T CA -0.451 61.670 62.100 0.035 0.000 0.977 243 T CB 1.408 70.268 68.868 -0.012 0.000 0.979 243 T HN 0.986 nan 8.240 nan 0.000 0.446 244 F N 0.023 119.962 119.950 -0.018 0.000 2.629 244 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 244 F C -1.684 174.073 175.800 -0.070 0.000 1.081 244 F CA -1.625 56.352 58.000 -0.038 0.000 0.954 244 F CB 1.212 40.193 39.000 -0.031 0.000 1.337 244 F HN 0.448 nan 8.300 nan 0.000 0.474 245 V N 2.423 122.393 119.914 0.093 0.000 2.540 245 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 245 V C -0.717 175.374 176.094 -0.005 0.000 1.035 245 V CA -0.846 61.436 62.300 -0.030 0.000 0.873 245 V CB 1.576 33.388 31.823 -0.019 0.000 0.992 245 V HN 0.777 nan 8.190 nan 0.000 0.428 246 V N 3.288 123.135 119.914 -0.113 0.000 2.459 246 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 246 V C -0.306 175.741 176.094 -0.078 0.000 1.029 246 V CA -0.572 61.641 62.300 -0.146 0.000 0.874 246 V CB 1.869 33.440 31.823 -0.421 0.000 0.985 246 V HN 0.931 nan 8.190 nan 0.000 0.438 247 D N 5.054 125.432 120.400 -0.037 0.000 2.329 247 D HA 0.467 5.107 4.640 -0.000 0.000 0.232 247 D C -0.904 175.399 176.300 0.006 0.000 1.088 247 D CA -0.212 53.777 54.000 -0.018 0.000 0.835 247 D CB 1.354 42.148 40.800 -0.010 0.000 1.078 247 D HN 0.452 nan 8.370 nan 0.000 0.495 248 I N 3.804 124.380 120.570 0.010 0.000 2.433 248 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 248 I C 0.162 176.281 176.117 0.002 0.000 1.001 248 I CA -0.853 60.464 61.300 0.029 0.000 1.119 248 I CB 1.705 39.740 38.000 0.058 0.000 1.289 248 I HN 0.068 nan 8.210 nan 0.000 0.438 249 R N 4.460 124.958 120.500 -0.003 0.000 2.363 249 R HA 0.296 4.636 4.340 -0.000 0.000 0.297 249 R C -0.419 175.865 176.300 -0.027 0.000 1.208 249 R CA -0.509 55.583 56.100 -0.012 0.000 1.121 249 R CB 1.309 31.608 30.300 -0.002 0.000 1.124 249 R HN 0.766 nan 8.270 nan 0.000 0.561 250 S N 1.782 117.460 115.700 -0.037 0.000 2.576 250 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 250 S C 0.590 175.192 174.600 0.004 0.000 1.352 250 S CA -0.641 57.536 58.200 -0.038 0.000 1.021 250 S CB 0.786 63.976 63.200 -0.017 0.000 0.887 250 S HN 0.599 nan 8.310 nan 0.000 0.542 251 N N 0.104 118.831 118.700 0.045 0.000 2.491 251 N HA 0.155 4.895 4.740 -0.000 0.000 0.279 251 N C 0.793 176.328 175.510 0.041 0.000 1.236 251 N CA -0.753 52.326 53.050 0.047 0.000 0.982 251 N CB 0.107 38.636 38.487 0.069 0.000 1.194 251 N HN 0.770 nan 8.380 nan 0.000 0.582 252 E N -0.349 119.855 120.200 0.008 0.000 2.515 252 E HA -0.099 4.251 4.350 -0.000 0.000 0.201 252 E C 0.349 176.931 176.600 -0.030 0.000 1.071 252 E CA 0.598 56.990 56.400 -0.013 0.000 0.880 252 E CB -0.355 29.327 29.700 -0.030 0.000 0.828 252 E HN 0.503 nan 8.360 nan 0.000 0.540 253 L N -0.221 120.975 121.223 -0.046 0.000 2.607 253 L HA 0.262 4.602 4.340 -0.000 0.000 0.228 253 L C -0.345 176.321 176.870 -0.340 0.000 1.123 253 L CA 0.223 54.947 54.840 -0.193 0.000 0.890 253 L CB -0.565 41.332 42.059 -0.270 0.000 1.103 253 L HN 0.009 nan 8.230 nan 0.000 0.468 254 Y N -1.808 118.478 120.300 -0.024 0.000 2.534 254 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 254 Y C 0.533 176.418 175.900 -0.025 0.000 1.031 254 Y CA -1.392 56.692 58.100 -0.026 0.000 1.022 254 Y CB 1.669 40.081 38.460 -0.082 0.000 1.292 254 Y HN -0.118 nan 8.280 nan 0.000 0.459 255 S N 0.493 116.299 115.700 0.176 0.000 2.672 255 S HA 0.272 4.742 4.470 -0.000 0.000 0.276 255 S C 0.530 175.203 174.600 0.121 0.000 1.207 255 S CA -0.712 57.553 58.200 0.107 0.000 1.002 255 S CB 1.019 64.265 63.200 0.077 0.000 0.998 255 S HN 0.713 nan 8.310 nan 0.000 0.542 256 N N 1.218 119.993 118.700 0.125 0.000 2.223 256 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 256 N C 1.403 177.094 175.510 0.302 0.000 1.016 256 N CA 1.398 54.561 53.050 0.188 0.000 0.863 256 N CB -0.537 38.078 38.487 0.214 0.000 0.983 256 N HN 0.714 nan 8.380 nan 0.000 0.429 257 E N 0.800 121.125 120.200 0.208 0.000 2.077 257 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 257 E C 1.354 178.069 176.600 0.193 0.000 0.989 257 E CA 0.883 57.345 56.400 0.103 0.000 0.800 257 E CB -0.121 29.514 29.700 -0.109 0.000 0.746 257 E HN 0.310 nan 8.360 nan 0.000 0.452 258 D N 0.165 120.672 120.400 0.179 0.000 2.117 258 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 258 D C 2.006 178.442 176.300 0.226 0.000 0.987 258 D CA 0.828 54.961 54.000 0.221 0.000 0.829 258 D CB -0.130 40.855 40.800 0.309 0.000 0.961 258 D HN 0.193 nan 8.370 nan 0.000 0.460 259 L N -0.267 121.039 121.223 0.139 0.000 2.005 259 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 259 L C 2.460 179.523 176.870 0.322 0.000 1.072 259 L CA 0.775 55.667 54.840 0.086 0.000 0.744 259 L CB -0.587 41.373 42.059 -0.165 0.000 0.895 259 L HN -0.056 nan 8.230 nan 0.000 0.433 260 F N 1.238 121.319 119.950 0.219 0.000 2.120 260 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 260 F C 2.455 178.376 175.800 0.201 0.000 1.095 260 F CA 1.425 59.575 58.000 0.250 0.000 1.249 260 F CB -0.232 39.004 39.000 0.392 0.000 0.995 260 F HN 0.006 nan 8.300 nan 0.000 0.480 261 A N -0.368 122.609 122.820 0.263 0.000 1.933 261 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 261 A C 2.053 179.661 177.584 0.040 0.000 1.175 261 A CA 1.823 53.921 52.037 0.102 0.000 0.628 261 A CB -0.872 18.224 19.000 0.159 0.000 0.814 261 A HN 0.488 nan 8.150 nan 0.000 0.444 262 E N 0.450 120.742 120.200 0.154 0.000 2.047 262 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 262 E C 1.709 178.369 176.600 0.099 0.000 0.987 262 E CA 1.428 57.934 56.400 0.176 0.000 0.799 262 E CB -0.448 29.456 29.700 0.340 0.000 0.752 262 E HN 0.612 nan 8.360 nan 0.000 0.449 263 I N 0.518 121.143 120.570 0.092 0.000 2.208 263 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 263 I C 2.296 178.247 176.117 -0.277 0.000 1.097 263 I CA 1.101 62.362 61.300 -0.066 0.000 1.363 263 I CB -0.312 37.758 38.000 0.116 0.000 1.051 263 I HN 0.065 nan 8.210 nan 0.000 0.413 264 R N 1.131 121.442 120.500 -0.314 0.000 2.189 264 R HA -0.096 4.243 4.340 -0.000 0.000 0.223 264 R C 1.911 178.045 176.300 -0.277 0.000 1.092 264 R CA 0.881 56.772 56.100 -0.349 0.000 0.989 264 R CB -0.380 29.652 30.300 -0.447 0.000 0.876 264 R HN 0.468 nan 8.270 nan 0.000 0.457 265 K N -0.659 119.587 120.400 -0.256 0.000 2.365 265 K HA -0.003 4.316 4.320 -0.000 0.000 0.197 265 K C 1.302 177.574 176.600 -0.546 0.000 1.042 265 K CA 0.647 56.733 56.287 -0.335 0.000 0.987 265 K CB 0.189 32.494 32.500 -0.326 0.000 0.779 265 K HN 0.376 nan 8.250 nan 0.000 0.484 266 H N -0.830 117.918 119.070 -0.537 0.000 2.885 266 H HA 0.175 4.731 4.556 -0.000 0.000 0.260 266 H C 0.078 174.947 175.328 -0.766 0.000 0.985 266 H CA 0.038 55.631 56.048 -0.757 0.000 1.210 266 H CB 1.106 30.059 29.762 -1.349 0.000 1.466 266 H HN -0.054 nan 8.280 nan 0.000 0.493 267 I N 1.517 121.768 120.570 -0.532 0.000 2.355 267 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 267 I C 1.190 177.180 176.117 -0.212 0.000 0.999 267 I CA -0.211 60.869 61.300 -0.367 0.000 1.163 267 I CB 1.234 39.058 38.000 -0.294 0.000 1.316 267 I HN 0.020 nan 8.210 nan 0.000 0.454 268 A N 5.337 128.070 122.820 -0.145 0.000 1.930 268 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 268 A C 1.134 178.684 177.584 -0.056 0.000 1.176 268 A CA 0.569 52.547 52.037 -0.097 0.000 0.632 268 A CB -0.283 18.673 19.000 -0.074 0.000 0.819 268 A HN 0.712 nan 8.150 nan 0.000 0.445 269 C N 1.325 120.611 119.300 -0.023 0.000 2.657 269 C HA 0.261 4.721 4.460 -0.000 0.000 0.420 269 C C 0.657 175.633 174.990 -0.023 0.000 1.323 269 C CA -0.770 58.246 59.018 -0.002 0.000 1.894 269 C CB -0.861 26.906 27.740 0.044 0.000 2.681 269 C HN 0.666 nan 8.230 nan 0.000 0.613 270 D N 1.274 121.661 120.400 -0.022 0.000 2.531 270 D HA 0.355 4.995 4.640 -0.000 0.000 0.239 270 D C -0.059 176.223 176.300 -0.030 0.000 1.144 270 D CA 0.611 54.600 54.000 -0.018 0.000 0.869 270 D CB 0.418 41.211 40.800 -0.012 0.000 1.160 270 D HN 0.831 nan 8.370 nan 0.000 0.484 271 A N 4.002 126.825 122.820 0.005 0.000 2.374 271 A HA 0.601 4.921 4.320 -0.000 0.000 0.305 271 A C -0.827 176.854 177.584 0.162 0.000 1.053 271 A CA -0.879 51.177 52.037 0.032 0.000 0.726 271 A CB 1.404 20.425 19.000 0.035 0.000 1.229 271 A HN 0.557 nan 8.150 nan 0.000 0.431 272 K N 1.362 121.827 120.400 0.109 0.000 2.443 272 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 272 K C -0.494 176.101 176.600 -0.009 0.000 0.933 272 K CA -0.603 55.747 56.287 0.105 0.000 0.792 272 K CB 2.521 35.028 32.500 0.012 0.000 1.185 272 K HN 0.843 nan 8.250 nan 0.000 0.425 273 A N 2.569 125.288 122.820 -0.167 0.000 2.409 273 A HA 0.178 4.498 4.320 -0.000 0.000 0.262 273 A C 0.828 178.181 177.584 -0.384 0.000 1.113 273 A CA -0.238 51.555 52.037 -0.407 0.000 0.790 273 A CB 0.299 18.669 19.000 -1.050 0.000 1.046 273 A HN 0.860 nan 8.150 nan 0.000 0.496 274 R N 0.790 121.121 120.500 -0.282 0.000 2.148 274 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 274 R C 0.418 176.572 176.300 -0.244 0.000 1.088 274 R CA 1.293 57.267 56.100 -0.210 0.000 0.985 274 R CB 0.037 30.250 30.300 -0.145 0.000 0.880 274 R HN 0.654 nan 8.270 nan 0.000 0.451 275 S N -2.160 113.322 115.700 -0.363 0.000 2.597 275 S HA 0.262 4.732 4.470 -0.000 0.000 0.274 275 S C -1.080 173.244 174.600 -0.460 0.000 1.132 275 S CA -0.807 57.202 58.200 -0.318 0.000 0.835 275 S CB 0.621 63.733 63.200 -0.147 0.000 1.092 275 S HN 0.067 nan 8.310 nan 0.000 0.457 276 F N 2.007 121.895 119.950 -0.103 0.000 2.706 276 F HA 0.324 4.850 4.527 -0.000 0.000 0.308 276 F C 2.220 177.980 175.800 -0.068 0.000 1.095 276 F CA -0.152 57.793 58.000 -0.092 0.000 1.244 276 F CB 0.246 39.181 39.000 -0.109 0.000 1.063 276 F HN 0.656 nan 8.300 nan 0.000 0.582 277 R N 0.911 121.456 120.500 0.076 0.000 2.236 277 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 277 R C 0.340 176.633 176.300 -0.013 0.000 1.036 277 R CA 0.712 56.828 56.100 0.026 0.000 1.001 277 R CB -0.536 29.765 30.300 0.001 0.000 0.896 277 R HN 0.265 nan 8.270 nan 0.000 0.464 278 L N 3.252 124.461 121.223 -0.023 0.000 2.423 278 L HA 0.224 4.564 4.340 -0.000 0.000 0.249 278 L C -0.372 176.478 176.870 -0.032 0.000 1.276 278 L CA -0.468 54.347 54.840 -0.042 0.000 1.199 278 L CB -0.252 41.776 42.059 -0.051 0.000 1.407 278 L HN 0.150 nan 8.230 nan 0.000 0.410 279 N N 0.414 119.095 118.700 -0.031 0.000 2.408 279 N HA 0.204 4.943 4.740 -0.000 0.000 0.260 279 N C 0.256 175.741 175.510 -0.041 0.000 1.242 279 N CA -0.155 52.881 53.050 -0.022 0.000 0.959 279 N CB 1.286 39.761 38.487 -0.019 0.000 1.201 279 N HN 0.370 nan 8.380 nan 0.000 0.511 280 S N -0.602 115.081 115.700 -0.029 0.000 2.600 280 S HA 0.387 4.857 4.470 -0.000 0.000 0.265 280 S C 0.103 174.668 174.600 -0.058 0.000 1.325 280 S CA -0.569 57.608 58.200 -0.039 0.000 1.002 280 S CB 0.831 64.021 63.200 -0.018 0.000 0.921 280 S HN 0.421 nan 8.310 nan 0.000 0.554 281 S N 0.401 116.058 115.700 -0.071 0.000 2.599 281 S HA 0.759 5.229 4.470 -0.000 0.000 0.294 281 S C -0.599 173.956 174.600 -0.074 0.000 1.094 281 S CA -0.905 57.242 58.200 -0.087 0.000 0.931 281 S CB 1.508 64.640 63.200 -0.114 0.000 1.093 281 S HN 0.748 nan 8.310 nan 0.000 0.488 282 R N 1.223 121.683 120.500 -0.068 0.000 2.594 282 R HA 0.588 4.928 4.340 -0.000 0.000 0.265 282 R C -2.153 174.127 176.300 -0.035 0.000 1.070 282 R CA -0.429 55.642 56.100 -0.049 0.000 0.909 282 R CB 1.439 31.718 30.300 -0.035 0.000 1.243 282 R HN 0.724 nan 8.270 nan 0.000 0.455 283 I N 2.360 122.916 120.570 -0.024 0.000 2.569 283 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 283 I C -1.068 175.063 176.117 0.023 0.000 1.088 283 I CA -0.743 60.554 61.300 -0.005 0.000 1.047 283 I CB 2.109 40.084 38.000 -0.042 0.000 1.237 283 I HN 0.701 nan 8.210 nan 0.000 0.421 284 D N 4.973 125.409 120.400 0.059 0.000 2.455 284 D HA -0.028 4.612 4.640 -0.000 0.000 0.241 284 D C 1.367 177.720 176.300 0.088 0.000 1.138 284 D CA 0.266 54.306 54.000 0.067 0.000 0.877 284 D CB 1.027 41.872 40.800 0.075 0.000 1.187 284 D HN 0.624 nan 8.370 nan 0.000 0.451 285 E N 2.841 123.078 120.200 0.062 0.000 2.265 285 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 285 E C 0.846 177.489 176.600 0.072 0.000 0.996 285 E CA 0.751 57.190 56.400 0.064 0.000 0.832 285 E CB -0.014 29.711 29.700 0.043 0.000 0.756 285 E HN 0.320 nan 8.360 nan 0.000 0.491 286 K N 0.849 121.288 120.400 0.064 0.000 2.487 286 K HA 0.009 4.329 4.320 -0.000 0.000 0.192 286 K C 0.568 177.197 176.600 0.050 0.000 1.027 286 K CA 0.037 56.350 56.287 0.044 0.000 1.054 286 K CB -0.342 32.171 32.500 0.021 0.000 0.824 286 K HN 0.321 nan 8.250 nan 0.000 0.510 287 H N 2.748 121.815 119.070 -0.005 0.000 3.094 287 H HA -0.031 4.525 4.556 -0.000 0.000 0.320 287 H C -1.693 173.614 175.328 -0.034 0.000 1.000 287 H CA -0.899 55.129 56.048 -0.032 0.000 1.413 287 H CB 1.219 30.954 29.762 -0.045 0.000 1.405 287 H HN -0.160 nan 8.280 nan 0.000 0.586 288 P HA -0.228 nan 4.420 nan 0.000 0.217 288 P C 1.421 178.758 177.300 0.062 0.000 1.151 288 P CA 1.326 64.369 63.100 -0.096 0.000 0.849 288 P CB -0.180 31.399 31.700 -0.201 0.000 0.787 289 F N -0.120 119.872 119.950 0.070 0.000 2.163 289 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 289 F C 2.002 177.835 175.800 0.055 0.000 1.094 289 F CA 1.150 59.163 58.000 0.023 0.000 1.290 289 F CB -0.719 38.178 39.000 -0.171 0.000 1.017 289 F HN -0.318 nan 8.300 nan 0.000 0.483 290 V N 0.420 120.533 119.914 0.331 0.000 2.407 290 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 290 V C 2.302 178.432 176.094 0.061 0.000 1.055 290 V CA 2.153 64.573 62.300 0.201 0.000 1.049 290 V CB -0.834 31.096 31.823 0.179 0.000 0.662 290 V HN 0.395 nan 8.190 nan 0.000 0.455 291 Q N -0.222 119.608 119.800 0.049 0.000 2.079 291 Q HA -0.245 4.095 4.340 -0.000 0.000 0.200 291 Q C 2.383 178.362 176.000 -0.035 0.000 0.974 291 Q CA 1.745 57.553 55.803 0.007 0.000 0.840 291 Q CB -0.161 28.581 28.738 0.006 0.000 0.898 291 Q HN 0.581 nan 8.270 nan 0.000 0.430 292 K N 0.247 120.599 120.400 -0.079 0.000 2.148 292 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 292 K C 1.956 178.470 176.600 -0.144 0.000 1.050 292 K CA 0.908 57.129 56.287 -0.111 0.000 0.942 292 K CB -0.050 32.367 32.500 -0.139 0.000 0.724 292 K HN 0.150 nan 8.250 nan 0.000 0.446 293 A N 0.534 123.230 122.820 -0.206 0.000 1.877 293 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 293 A C 2.202 179.749 177.584 -0.060 0.000 1.186 293 A CA 1.686 53.623 52.037 -0.166 0.000 0.620 293 A CB -0.685 18.220 19.000 -0.158 0.000 0.822 293 A HN 0.156 nan 8.150 nan 0.000 0.443 294 V N 0.285 120.181 119.914 -0.029 0.000 2.343 294 V HA -0.077 4.043 4.120 -0.000 0.000 0.247 294 V C 2.181 178.268 176.094 -0.011 0.000 1.051 294 V CA 1.998 64.296 62.300 -0.004 0.000 1.036 294 V CB -1.425 30.404 31.823 0.010 0.000 0.654 294 V HN 0.818 nan 8.190 nan 0.000 0.451 298 R N 0.740 121.241 120.500 0.002 0.000 2.490 298 R HA 0.444 4.784 4.340 -0.000 0.000 0.278 298 R C -0.325 175.999 176.300 0.041 0.000 1.069 298 R CA -0.360 55.752 56.100 0.020 0.000 1.080 298 R CB 1.170 31.483 30.300 0.022 0.000 1.030 298 R HN 0.057 nan 8.270 nan 0.000 0.491 299 I N 4.607 125.214 120.570 0.062 0.000 2.337 299 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 299 I C -2.097 174.119 176.117 0.165 0.000 1.041 299 I CA -2.851 58.498 61.300 0.083 0.000 1.199 299 I CB 0.915 38.946 38.000 0.051 0.000 1.370 299 I HN 0.118 nan 8.210 nan 0.000 0.470 300 P HA 0.232 nan 4.420 nan 0.000 0.268 300 P C -0.663 176.793 177.300 0.260 0.000 1.205 300 P CA 0.243 63.457 63.100 0.189 0.000 0.771 300 P CB 0.485 32.246 31.700 0.103 0.000 0.858 301 F N -0.447 119.520 119.950 0.030 0.000 2.824 301 F HA 0.854 5.381 4.527 -0.000 0.000 0.330 301 F C -0.500 175.311 175.800 0.018 0.000 1.175 301 F CA -1.468 56.544 58.000 0.020 0.000 0.974 301 F CB 0.657 39.665 39.000 0.014 0.000 1.430 301 F HN 0.319 nan 8.300 nan 0.000 0.507 302 G N 0.508 109.263 108.800 -0.076 0.000 2.416 302 G HA2 0.479 4.439 3.960 -0.000 0.000 0.324 302 G HA3 0.479 4.439 3.960 -0.000 0.000 0.324 302 G C -1.553 173.297 174.900 -0.084 0.000 1.194 302 G CA -0.688 44.300 45.100 -0.186 0.000 0.922 302 G HN 0.797 nan 8.290 nan 0.000 0.467 303 S N 2.523 118.096 115.700 -0.211 0.000 2.480 303 S HA 0.562 5.032 4.470 -0.000 0.000 0.286 303 S C -1.118 173.488 174.600 0.010 0.000 1.180 303 S CA -1.625 56.572 58.200 -0.004 0.000 1.075 303 S CB 1.892 65.055 63.200 -0.062 0.000 0.996 303 S HN 0.408 nan 8.310 nan 0.000 0.487 304 P HA 0.116 nan 4.420 nan 0.000 0.240 304 P C -0.017 177.285 177.300 0.003 0.000 1.190 304 P CA 0.202 63.315 63.100 0.021 0.000 0.781 304 P CB -0.100 31.619 31.700 0.031 0.000 0.931 305 T N 2.100 116.657 114.554 0.005 0.000 2.771 305 T HA 0.281 4.631 4.350 -0.000 0.000 0.291 305 T C 0.159 174.844 174.700 -0.024 0.000 0.954 305 T CA -0.242 61.850 62.100 -0.013 0.000 1.045 305 T CB 0.610 69.471 68.868 -0.013 0.000 0.917 305 T HN -0.148 nan 8.240 nan 0.000 0.484 306 L N 4.209 125.413 121.223 -0.032 0.000 2.461 306 L HA 0.451 4.791 4.340 -0.000 0.000 0.272 306 L C 0.556 177.395 176.870 -0.052 0.000 1.197 306 L CA 0.817 55.631 54.840 -0.044 0.000 0.836 306 L CB 0.457 42.490 42.059 -0.044 0.000 1.105 306 L HN 0.886 nan 8.230 nan 0.000 0.477 307 S N 1.144 116.804 115.700 -0.067 0.000 2.819 307 S HA 0.423 4.893 4.470 -0.000 0.000 0.299 307 S C 0.177 174.720 174.600 -0.094 0.000 1.192 307 S CA -0.621 57.534 58.200 -0.076 0.000 0.847 307 S CB 0.731 63.900 63.200 -0.052 0.000 1.224 307 S HN 0.569 nan 8.310 nan 0.000 0.537 308 D N 0.666 121.010 120.400 -0.094 0.000 2.378 308 D HA 0.014 4.654 4.640 -0.000 0.000 0.222 308 D C 1.643 177.867 176.300 -0.128 0.000 0.980 308 D CA 0.686 54.624 54.000 -0.102 0.000 0.907 308 D CB -0.126 40.624 40.800 -0.083 0.000 0.899 308 D HN 0.497 nan 8.370 nan 0.000 0.527 309 Q N 0.194 119.915 119.800 -0.131 0.000 2.170 309 Q HA -0.097 4.243 4.340 -0.000 0.000 0.203 309 Q C 2.114 178.004 176.000 -0.184 0.000 0.976 309 Q CA 1.134 56.834 55.803 -0.171 0.000 0.858 309 Q CB -0.047 28.602 28.738 -0.148 0.000 0.907 309 Q HN 0.217 nan 8.270 nan 0.000 0.433 310 A N 0.455 123.192 122.820 -0.139 0.000 2.070 310 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 310 A C 1.190 178.695 177.584 -0.132 0.000 1.159 310 A CA 0.817 52.782 52.037 -0.121 0.000 0.656 310 A CB -0.199 18.747 19.000 -0.090 0.000 0.800 310 A HN 0.181 nan 8.150 nan 0.000 0.453 314 F N 2.928 122.852 119.950 -0.044 0.000 2.375 314 F HA 0.929 5.456 4.527 -0.000 0.000 0.313 314 F C 0.734 176.516 175.800 -0.030 0.000 1.176 314 F CA -0.924 57.060 58.000 -0.026 0.000 1.142 314 F CB -0.205 38.777 39.000 -0.030 0.000 1.275 314 F HN 0.238 nan 8.300 nan 0.000 0.544 315 A N 1.375 124.341 122.820 0.244 0.000 2.462 315 A HA 0.522 4.842 4.320 -0.000 0.000 0.243 315 A C 0.115 177.776 177.584 0.129 0.000 1.076 315 A CA 0.345 52.473 52.037 0.152 0.000 0.773 315 A CB -0.637 18.482 19.000 0.199 0.000 1.010 315 A HN 1.208 nan 8.150 nan 0.000 0.493 316 S N 0.276 115.962 115.700 -0.024 0.000 2.625 316 S HA 0.704 5.174 4.470 -0.000 0.000 0.271 316 S C -1.067 173.442 174.600 -0.153 0.000 1.161 316 S CA -0.309 57.773 58.200 -0.195 0.000 0.820 316 S CB 1.349 64.416 63.200 -0.221 0.000 1.137 316 S HN 1.963 nan 8.310 nan 0.000 0.470 317 V N 0.677 120.442 119.914 -0.248 0.000 2.760 317 V HA 0.711 4.830 4.120 -0.000 0.000 0.309 317 V C -1.300 174.714 176.094 -0.134 0.000 1.077 317 V CA -0.683 61.532 62.300 -0.142 0.000 0.910 317 V CB 1.918 33.688 31.823 -0.087 0.000 1.008 317 V HN 1.095 nan 8.190 nan 0.000 0.424 318 K N 6.441 126.795 120.400 -0.077 0.000 2.263 318 K HA 0.704 5.024 4.320 -0.000 0.000 0.272 318 K C -1.220 175.418 176.600 0.065 0.000 1.033 318 K CA -0.513 55.759 56.287 -0.026 0.000 0.884 318 K CB 1.149 33.620 32.500 -0.048 0.000 1.107 318 K HN 0.737 nan 8.250 nan 0.000 0.460 319 I N 3.049 123.697 120.570 0.129 0.000 2.651 319 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 319 I C -1.339 174.910 176.117 0.219 0.000 1.244 319 I CA -0.190 61.223 61.300 0.188 0.000 1.061 319 I CB 1.560 39.711 38.000 0.252 0.000 1.286 319 I HN 0.775 nan 8.210 nan 0.000 0.434 320 G N 6.501 115.385 108.800 0.140 0.000 2.623 320 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 320 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 320 G C -3.457 171.467 174.900 0.039 0.000 1.437 320 G CA -0.946 44.242 45.100 0.146 0.000 0.798 320 G HN 0.293 nan 8.290 nan 0.000 0.488 321 P HA 0.569 nan 4.420 nan 0.000 0.276 321 P C 0.573 177.865 177.300 -0.013 0.000 1.244 321 P CA 0.883 63.977 63.100 -0.009 0.000 0.801 321 P CB 1.604 33.304 31.700 -0.000 0.000 1.006 322 G N 0.254 109.028 108.800 -0.044 0.000 2.498 322 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.651 322 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.651 322 G C -1.451 173.402 174.900 -0.079 0.000 1.284 322 G CA -0.824 44.228 45.100 -0.080 0.000 0.950 322 G HN 0.773 nan 8.290 nan 0.000 0.511 323 R N -0.492 119.941 120.500 -0.111 0.000 2.621 323 R HA 0.648 4.988 4.340 -0.000 0.000 0.292 323 R C 1.573 177.825 176.300 -0.081 0.000 0.969 323 R CA -0.070 55.974 56.100 -0.094 0.000 0.887 323 R CB 1.439 31.674 30.300 -0.108 0.000 1.180 323 R HN 0.588 nan 8.270 nan 0.000 0.450 324 S N 0.608 116.273 115.700 -0.057 0.000 2.381 324 S HA -0.237 4.233 4.470 -0.000 0.000 0.230 324 S C 1.727 176.288 174.600 -0.066 0.000 1.052 324 S CA 2.344 60.511 58.200 -0.053 0.000 1.068 324 S CB -0.173 63.002 63.200 -0.041 0.000 0.918 324 S HN 0.827 nan 8.310 nan 0.000 0.448 325 S N 1.318 116.983 115.700 -0.059 0.000 2.442 325 S HA -0.048 4.422 4.470 -0.000 0.000 0.236 325 S C 1.543 176.122 174.600 -0.036 0.000 1.007 325 S CA 0.696 58.870 58.200 -0.042 0.000 0.965 325 S CB -0.314 62.869 63.200 -0.028 0.000 0.773 325 S HN 0.508 nan 8.310 nan 0.000 0.504 326 R N 1.211 121.670 120.500 -0.069 0.000 2.276 326 R HA 0.277 4.617 4.340 -0.000 0.000 0.196 326 R C 0.291 176.585 176.300 -0.011 0.000 0.961 326 R CA 0.230 56.287 56.100 -0.071 0.000 1.024 326 R CB -0.038 30.124 30.300 -0.231 0.000 0.940 326 R HN 0.242 nan 8.270 nan 0.000 0.480 327 S N 0.918 116.612 115.700 -0.010 0.000 2.564 327 S HA 0.046 4.516 4.470 -0.000 0.000 0.278 327 S C -0.062 174.635 174.600 0.162 0.000 1.333 327 S CA -0.191 58.052 58.200 0.071 0.000 1.048 327 S CB 0.177 63.358 63.200 -0.031 0.000 0.900 327 S HN 0.489 nan 8.310 nan 0.000 0.505 328 H N -1.068 118.023 119.070 0.035 0.000 2.770 328 H HA -0.144 4.412 4.556 -0.000 0.000 0.309 328 H C 0.009 175.362 175.328 0.042 0.000 1.206 328 H CA 0.495 56.567 56.048 0.040 0.000 1.147 328 H CB -1.618 28.163 29.762 0.031 0.000 1.422 328 H HN 0.456 nan 8.280 nan 0.000 0.420 329 T N -0.532 114.117 114.554 0.159 0.000 2.896 329 T HA 0.662 5.012 4.350 -0.000 0.000 0.297 329 T C -0.482 174.288 174.700 0.117 0.000 1.108 329 T CA 0.023 62.194 62.100 0.119 0.000 1.004 329 T CB 1.532 70.460 68.868 0.100 0.000 1.159 329 T HN 0.475 nan 8.240 nan 0.000 0.499 330 A N 2.462 125.344 122.820 0.103 0.000 2.440 330 A HA 0.518 4.838 4.320 -0.000 0.000 0.251 330 A C 0.399 178.072 177.584 0.149 0.000 1.089 330 A CA 0.031 52.128 52.037 0.100 0.000 0.779 330 A CB -0.169 18.872 19.000 0.068 0.000 1.022 330 A HN 0.908 nan 8.150 nan 0.000 0.492 331 E N 0.090 120.392 120.200 0.169 0.000 2.320 331 E HA -0.181 4.169 4.350 -0.000 0.000 0.234 331 E C 0.094 176.976 176.600 0.471 0.000 1.183 331 E CA 1.280 57.855 56.400 0.293 0.000 0.713 331 E CB -1.719 28.101 29.700 0.199 0.000 1.226 331 E HN 0.942 nan 8.360 nan 0.000 0.382 332 E N 0.447 120.837 120.200 0.317 0.000 2.415 332 E HA 0.215 4.565 4.350 -0.000 0.000 0.262 332 E C -0.112 176.627 176.600 0.231 0.000 1.038 332 E CA -0.058 56.471 56.400 0.216 0.000 0.921 332 E CB 0.433 30.209 29.700 0.127 0.000 0.950 332 E HN 0.280 nan 8.360 nan 0.000 0.438 333 Y N 1.665 121.911 120.300 -0.090 0.000 2.656 333 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 333 Y C -1.697 174.102 175.900 -0.167 0.000 1.179 333 Y CA -1.254 56.685 58.100 -0.268 0.000 1.050 333 Y CB 0.626 38.612 38.460 -0.790 0.000 1.308 333 Y HN 0.481 nan 8.280 nan 0.000 0.456 337 K N 0.983 121.397 120.400 0.023 0.000 2.211 337 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 337 K C 1.493 178.101 176.600 0.013 0.000 1.050 337 K CA 1.984 58.283 56.287 0.019 0.000 0.945 337 K CB -0.131 32.380 32.500 0.019 0.000 0.732 337 K HN 0.471 nan 8.250 nan 0.000 0.451 338 E N -0.278 119.927 120.200 0.009 0.000 2.107 338 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 338 E C 2.026 178.626 176.600 0.001 0.000 0.982 338 E CA 1.415 57.813 56.400 -0.004 0.000 0.809 338 E CB -0.124 29.567 29.700 -0.015 0.000 0.756 338 E HN 0.427 nan 8.360 nan 0.000 0.459 339 I N 1.062 121.642 120.570 0.016 0.000 2.315 339 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 339 I C 2.541 178.684 176.117 0.043 0.000 1.117 339 I CA 1.053 62.374 61.300 0.036 0.000 1.404 339 I CB -0.093 37.929 38.000 0.037 0.000 1.071 339 I HN 0.130 nan 8.210 nan 0.000 0.419 340 E N 1.119 121.340 120.200 0.034 0.000 2.047 340 E HA -0.296 4.054 4.350 -0.000 0.000 0.191 340 E C 2.137 178.756 176.600 0.033 0.000 0.987 340 E CA 1.460 57.883 56.400 0.038 0.000 0.799 340 E CB -0.015 29.705 29.700 0.033 0.000 0.752 340 E HN 0.445 nan 8.360 nan 0.000 0.449 341 E N 0.090 120.299 120.200 0.014 0.000 2.085 341 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 341 E C 1.943 178.525 176.600 -0.030 0.000 0.994 341 E CA 1.162 57.560 56.400 -0.004 0.000 0.801 341 E CB -0.203 29.488 29.700 -0.015 0.000 0.743 341 E HN 0.307 nan 8.360 nan 0.000 0.453 342 A N 1.171 123.964 122.820 -0.044 0.000 1.883 342 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 342 A C 2.209 179.777 177.584 -0.027 0.000 1.186 342 A CA 1.552 53.505 52.037 -0.139 0.000 0.624 342 A CB -0.687 18.263 19.000 -0.084 0.000 0.822 342 A HN 0.371 nan 8.150 nan 0.000 0.444 343 I N -0.347 120.297 120.570 0.123 0.000 2.127 343 I HA -0.236 3.934 4.170 -0.000 0.000 0.241 343 I C 2.750 178.960 176.117 0.154 0.000 1.075 343 I CA 1.332 62.752 61.300 0.201 0.000 1.334 343 I CB -0.687 37.393 38.000 0.133 0.000 1.040 343 I HN 0.400 nan 8.210 nan 0.000 0.405 344 G N 0.829 109.685 108.800 0.094 0.000 2.442 344 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.219 344 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.219 344 G C 1.699 176.647 174.900 0.080 0.000 1.141 344 G CA 0.730 45.885 45.100 0.091 0.000 0.763 344 G HN 0.338 nan 8.290 nan 0.000 0.554 345 I N -0.811 119.773 120.570 0.025 0.000 2.252 345 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 345 I C 2.435 178.589 176.117 0.062 0.000 1.102 345 I CA 0.737 62.031 61.300 -0.010 0.000 1.385 345 I CB -0.227 37.710 38.000 -0.105 0.000 1.064 345 I HN 0.082 nan 8.210 nan 0.000 0.414 346 Y N 0.957 121.309 120.300 0.086 0.000 2.128 346 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 346 Y C 2.423 178.385 175.900 0.102 0.000 1.154 346 Y CA 1.364 59.534 58.100 0.117 0.000 1.149 346 Y CB -0.854 37.674 38.460 0.113 0.000 0.976 346 Y HN 0.061 nan 8.280 nan 0.000 0.505 347 L N -0.399 120.962 121.223 0.229 0.000 2.012 347 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 347 L C 2.048 179.014 176.870 0.161 0.000 1.073 347 L CA 1.589 56.505 54.840 0.128 0.000 0.748 347 L CB -0.568 41.517 42.059 0.043 0.000 0.891 347 L HN 0.157 nan 8.230 nan 0.000 0.431 348 D N -0.098 120.389 120.400 0.145 0.000 2.144 348 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 348 D C 2.374 178.721 176.300 0.079 0.000 0.984 348 D CA 1.165 55.232 54.000 0.111 0.000 0.834 348 D CB -0.177 40.664 40.800 0.069 0.000 0.955 348 D HN 0.266 nan 8.370 nan 0.000 0.465 349 L N -0.092 121.171 121.223 0.067 0.000 2.027 349 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 349 L C 2.494 179.426 176.870 0.102 0.000 1.074 349 L CA 0.758 55.589 54.840 -0.015 0.000 0.745 349 L CB -0.260 41.738 42.059 -0.102 0.000 0.898 349 L HN 0.023 nan 8.230 nan 0.000 0.433 350 L N -1.028 120.326 121.223 0.218 0.000 2.095 350 L HA -0.074 4.266 4.340 -0.000 0.000 0.204 350 L C 0.735 177.790 176.870 0.308 0.000 1.080 350 L CA 0.166 55.172 54.840 0.278 0.000 0.759 350 L CB -0.310 41.920 42.059 0.285 0.000 0.914 350 L HN 0.156 nan 8.230 nan 0.000 0.439 351 D N 0.717 121.261 120.400 0.239 0.000 2.451 351 D HA 0.184 4.824 4.640 -0.000 0.000 0.254 351 D C 1.042 177.452 176.300 0.184 0.000 1.204 351 D CA 1.150 55.283 54.000 0.221 0.000 0.896 351 D CB 0.520 41.465 40.800 0.242 0.000 1.136 351 D HN 0.354 nan 8.370 nan 0.000 0.499 352 G N 3.178 112.079 108.800 0.170 0.000 2.147 352 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 352 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 352 G C 0.139 175.130 174.900 0.151 0.000 1.005 352 G CA 0.211 45.385 45.100 0.124 0.000 0.713 352 G HN 0.571 nan 8.290 nan 0.000 0.515 353 L N 1.695 123.073 121.223 0.257 0.000 2.319 353 L HA 0.651 4.991 4.340 -0.000 0.000 0.280 353 L C 0.619 177.634 176.870 0.242 0.000 1.099 353 L CA -0.396 54.582 54.840 0.230 0.000 0.828 353 L CB 0.862 43.068 42.059 0.244 0.000 1.150 353 L HN 0.417 nan 8.230 nan 0.000 0.442 354 K N 5.541 126.016 120.400 0.125 0.000 2.394 354 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 354 K C -0.335 176.281 176.600 0.028 0.000 0.967 354 K CA -0.653 55.691 56.287 0.095 0.000 0.855 354 K CB 0.433 32.965 32.500 0.054 0.000 1.101 354 K HN 0.678 nan 8.250 nan 0.000 0.433 355 L N 0.000 121.245 121.223 0.036 0.000 2.949 355 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 355 L CA 0.000 54.808 54.840 -0.053 0.000 0.813 355 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502