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 3fuu_1_A DATA FIRST_RESID 6 DATA SEQUENCE SPQSVRALLE RHGLFADKRF GQNFLVSEAH LRRIVEAARP FTGPVFEVGP DATA SEQUENCE GLGALTRALL EAGAEVTAIE KDLRLRPVLE ETLSGLPVRL VFQDALLYPW DATA SEQUENCE EEVPQGSLLV ANLPYHIATP LVTRLLKTGR FARLVFLVQK EVAERMTARP DATA SEQUENCE KTPAYGVLTL RVAHHAVAER LFDLPPGAFF PPPKVWSSLV RLTPTGALDD DATA SEQUENCE PGLFRLVEAA FGKRRKTLLN ALAAAGYPKA RVEEALRALG LPPRVRAEEL DATA SEQUENCE DLEAFRRLRE GLE 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.570 174.600 -0.049 0.000 1.055 6 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 6 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 7 P HA -0.067 nan 4.420 nan 0.000 0.218 7 P C 1.560 178.732 177.300 -0.212 0.000 1.148 7 P CA 1.207 64.267 63.100 -0.066 0.000 0.822 7 P CB 0.098 31.812 31.700 0.023 0.000 0.784 8 Q N -0.032 119.685 119.800 -0.140 0.000 2.020 8 Q HA -0.164 4.209 4.340 0.055 0.000 0.202 8 Q C 2.277 178.179 176.000 -0.164 0.000 0.982 8 Q CA 2.517 58.230 55.803 -0.150 0.000 0.838 8 Q CB -0.409 28.277 28.738 -0.086 0.000 0.899 8 Q HN 0.285 nan 8.270 nan 0.000 0.423 9 S N -0.798 114.831 115.700 -0.119 0.000 2.368 9 S HA -0.128 4.375 4.470 0.055 0.000 0.225 9 S C 1.999 176.529 174.600 -0.117 0.000 1.030 9 S CA 1.365 59.505 58.200 -0.099 0.000 0.999 9 S CB -0.747 62.413 63.200 -0.067 0.000 0.844 9 S HN 0.229 nan 8.310 nan 0.000 0.459 10 V N 2.558 122.392 119.914 -0.133 0.000 2.295 10 V HA -0.149 4.004 4.120 0.055 0.000 0.246 10 V C 2.940 178.895 176.094 -0.232 0.000 1.049 10 V CA 2.163 64.390 62.300 -0.121 0.000 1.024 10 V CB -0.907 30.908 31.823 -0.013 0.000 0.648 10 V HN 0.509 nan 8.190 nan 0.000 0.447 11 R N 0.241 120.430 120.500 -0.518 0.000 2.096 11 R HA -0.214 4.159 4.340 0.055 0.000 0.240 11 R C 2.250 178.407 176.300 -0.238 0.000 1.139 11 R CA 1.897 57.644 56.100 -0.589 0.000 0.952 11 R CB -0.457 29.376 30.300 -0.778 0.000 0.854 11 R HN 0.503 nan 8.270 nan 0.000 0.436 12 A N 0.769 123.476 122.820 -0.188 0.000 1.969 12 A HA -0.131 4.222 4.320 0.055 0.000 0.218 12 A C 1.991 179.517 177.584 -0.097 0.000 1.169 12 A CA 0.964 52.928 52.037 -0.121 0.000 0.635 12 A CB -0.418 18.521 19.000 -0.102 0.000 0.810 12 A HN 0.381 nan 8.150 nan 0.000 0.445 13 L N -0.232 120.942 121.223 -0.082 0.000 2.027 13 L HA -0.059 4.314 4.340 0.055 0.000 0.206 13 L C 2.278 179.152 176.870 0.007 0.000 1.074 13 L CA 1.573 56.398 54.840 -0.024 0.000 0.745 13 L CB -0.508 41.539 42.059 -0.020 0.000 0.898 13 L HN 0.392 nan 8.230 nan 0.000 0.433 14 L N -0.439 120.760 121.223 -0.039 0.000 2.013 14 L HA -0.269 4.104 4.340 0.055 0.000 0.212 14 L C 2.640 179.451 176.870 -0.098 0.000 1.073 14 L CA 1.969 56.783 54.840 -0.042 0.000 0.753 14 L CB -0.719 41.358 42.059 0.029 0.000 0.890 14 L HN 0.453 nan 8.230 nan 0.000 0.432 15 E N 0.411 120.542 120.200 -0.114 0.000 2.077 15 E HA -0.292 4.091 4.350 0.055 0.000 0.193 15 E C 2.357 178.871 176.600 -0.143 0.000 0.989 15 E CA 1.314 57.625 56.400 -0.148 0.000 0.800 15 E CB 0.017 29.657 29.700 -0.100 0.000 0.746 15 E HN 0.300 nan 8.360 nan 0.000 0.452 16 R N -0.460 119.953 120.500 -0.144 0.000 2.096 16 R HA -0.132 4.241 4.340 0.055 0.000 0.235 16 R C 1.790 177.911 176.300 -0.299 0.000 1.127 16 R CA 1.474 57.441 56.100 -0.221 0.000 0.968 16 R CB -0.119 30.019 30.300 -0.269 0.000 0.861 16 R HN 0.311 nan 8.270 nan 0.000 0.440 17 H N -0.879 118.126 119.070 -0.108 0.000 2.533 17 H HA 0.137 4.726 4.556 0.055 0.000 0.271 17 H C 0.672 175.930 175.328 -0.117 0.000 1.000 17 H CA 0.780 56.767 56.048 -0.102 0.000 1.149 17 H CB 0.574 30.273 29.762 -0.103 0.000 1.375 17 H HN 0.546 nan 8.280 nan 0.000 0.582 18 G N 1.507 110.253 108.800 -0.090 0.000 2.305 18 G HA2 -0.277 3.716 3.960 0.055 0.000 0.287 18 G HA3 -0.277 3.716 3.960 0.055 0.000 0.287 18 G C 0.044 174.801 174.900 -0.238 0.000 1.036 18 G CA 0.219 45.219 45.100 -0.167 0.000 0.887 18 G HN 0.282 nan 8.290 nan 0.000 0.505 19 L N -1.310 119.746 121.223 -0.280 0.000 2.344 19 L HA 0.860 5.232 4.340 0.055 0.000 0.272 19 L C -0.001 176.625 176.870 -0.407 0.000 1.035 19 L CA -1.132 53.590 54.840 -0.197 0.000 0.807 19 L CB 1.346 43.370 42.059 -0.058 0.000 1.237 19 L HN 0.041 nan 8.230 nan 0.000 0.442 20 F N 0.479 120.514 119.950 0.141 0.000 2.557 20 F HA 0.515 5.075 4.527 0.055 0.000 0.316 20 F C 0.361 176.276 175.800 0.191 0.000 1.141 20 F CA -0.834 57.264 58.000 0.162 0.000 0.922 20 F CB 1.648 40.718 39.000 0.116 0.000 1.194 20 F HN 0.436 nan 8.300 nan 0.000 0.443 21 A N 2.126 125.179 122.820 0.387 0.000 2.566 21 A HA 0.177 4.530 4.320 0.055 0.000 0.245 21 A C -0.259 177.448 177.584 0.204 0.000 1.056 21 A CA 0.205 52.417 52.037 0.290 0.000 0.757 21 A CB -0.148 18.937 19.000 0.141 0.000 0.979 21 A HN 0.644 nan 8.150 nan 0.000 0.508 22 D N 2.292 122.820 120.400 0.212 0.000 2.349 22 D HA 0.248 4.921 4.640 0.055 0.000 0.232 22 D C 0.888 177.296 176.300 0.181 0.000 1.071 22 D CA -0.372 53.766 54.000 0.229 0.000 0.832 22 D CB 1.043 42.066 40.800 0.372 0.000 1.086 22 D HN 0.526 nan 8.370 nan 0.000 0.504 23 K N 2.250 122.705 120.400 0.091 0.000 2.209 23 K HA -0.065 4.288 4.320 0.055 0.000 0.204 23 K C 1.709 178.307 176.600 -0.003 0.000 1.048 23 K CA 0.697 57.010 56.287 0.043 0.000 0.940 23 K CB 0.333 32.834 32.500 0.003 0.000 0.729 23 K HN 0.303 nan 8.250 nan 0.000 0.451 24 R N -0.362 120.116 120.500 -0.037 0.000 2.237 24 R HA -0.068 4.305 4.340 0.055 0.000 0.219 24 R C 0.861 176.884 176.300 -0.462 0.000 1.080 24 R CA 0.922 56.867 56.100 -0.258 0.000 0.995 24 R CB 0.041 30.172 30.300 -0.282 0.000 0.875 24 R HN 0.172 nan 8.270 nan 0.000 0.462 25 F N -0.809 119.113 119.950 -0.045 0.000 2.661 25 F HA 0.275 4.835 4.527 0.055 0.000 0.306 25 F C 1.278 177.144 175.800 0.109 0.000 1.094 25 F CA 0.075 58.102 58.000 0.045 0.000 1.254 25 F CB 0.899 39.959 39.000 0.099 0.000 1.040 25 F HN 0.031 nan 8.300 nan 0.000 0.562 26 G N 1.543 110.449 108.800 0.177 0.000 2.356 26 G HA2 -0.333 3.660 3.960 0.055 0.000 0.296 26 G HA3 -0.333 3.660 3.960 0.055 0.000 0.296 26 G C 0.069 175.037 174.900 0.114 0.000 1.022 26 G CA -0.144 45.132 45.100 0.294 0.000 0.961 26 G HN 0.439 nan 8.290 nan 0.000 0.510 27 Q N -0.088 119.711 119.800 -0.002 0.000 2.324 27 Q HA 0.373 4.746 4.340 0.055 0.000 0.257 27 Q C -0.180 175.496 176.000 -0.541 0.000 1.080 27 Q CA 0.054 55.654 55.803 -0.339 0.000 0.907 27 Q CB 0.270 28.830 28.738 -0.296 0.000 1.274 27 Q HN 0.551 nan 8.270 nan 0.000 0.434 28 N N 2.674 121.036 118.700 -0.563 0.000 2.519 28 N HA 0.310 5.083 4.740 0.055 0.000 0.286 28 N C -1.555 173.843 175.510 -0.186 0.000 1.079 28 N CA -0.377 52.435 53.050 -0.397 0.000 0.878 28 N CB 0.974 39.250 38.487 -0.352 0.000 1.375 28 N HN 0.260 nan 8.380 nan 0.000 0.514 29 F N 1.304 121.428 119.950 0.289 0.000 2.394 29 F HA 0.394 4.954 4.527 0.055 0.000 0.340 29 F C 0.805 176.804 175.800 0.332 0.000 1.105 29 F CA -0.891 57.285 58.000 0.293 0.000 1.124 29 F CB 0.638 39.772 39.000 0.224 0.000 1.145 29 F HN 0.137 nan 8.300 nan 0.000 0.505 30 L N 2.927 124.411 121.223 0.435 0.000 2.490 30 L HA 0.032 4.405 4.340 0.055 0.000 0.274 30 L C 0.835 177.788 176.870 0.137 0.000 1.201 30 L CA 0.050 54.993 54.840 0.172 0.000 0.869 30 L CB 0.574 42.710 42.059 0.128 0.000 1.123 30 L HN 0.629 nan 8.230 nan 0.000 0.484 31 V N 0.932 120.872 119.914 0.043 0.000 2.490 31 V HA -0.016 4.137 4.120 0.055 0.000 0.238 31 V C 0.963 177.053 176.094 -0.006 0.000 1.056 31 V CA 0.931 63.258 62.300 0.046 0.000 1.075 31 V CB 0.624 32.476 31.823 0.049 0.000 0.746 31 V HN 0.869 nan 8.190 nan 0.000 0.479 32 S N 0.293 115.966 115.700 -0.044 0.000 2.537 32 S HA 0.162 4.665 4.470 0.055 0.000 0.275 32 S C 0.874 175.409 174.600 -0.109 0.000 1.272 32 S CA -0.429 57.692 58.200 -0.131 0.000 1.050 32 S CB 1.179 64.182 63.200 -0.327 0.000 0.961 32 S HN 0.364 nan 8.310 nan 0.000 0.496 33 E N 2.892 123.034 120.200 -0.097 0.000 2.160 33 E HA -0.148 4.235 4.350 0.055 0.000 0.195 33 E C 2.244 178.788 176.600 -0.094 0.000 0.991 33 E CA 1.491 57.849 56.400 -0.071 0.000 0.810 33 E CB -0.765 28.898 29.700 -0.061 0.000 0.742 33 E HN 0.878 nan 8.360 nan 0.000 0.466 34 A N 0.950 123.668 122.820 -0.168 0.000 1.902 34 A HA -0.202 4.151 4.320 0.055 0.000 0.217 34 A C 1.857 179.351 177.584 -0.150 0.000 1.181 34 A CA 1.637 53.561 52.037 -0.188 0.000 0.623 34 A CB -0.880 17.969 19.000 -0.252 0.000 0.818 34 A HN 0.360 nan 8.150 nan 0.000 0.443 35 H N -0.513 118.495 119.070 -0.103 0.000 2.389 35 H HA 0.026 4.615 4.556 0.055 0.000 0.299 35 H C 1.959 177.240 175.328 -0.077 0.000 1.081 35 H CA 1.068 57.048 56.048 -0.113 0.000 1.345 35 H CB -0.128 29.577 29.762 -0.095 0.000 1.393 35 H HN 0.362 nan 8.280 nan 0.000 0.520 36 L N 0.308 121.568 121.223 0.062 0.000 2.042 36 L HA -0.201 4.172 4.340 0.055 0.000 0.210 36 L C 2.619 179.504 176.870 0.024 0.000 1.076 36 L CA 0.960 55.824 54.840 0.041 0.000 0.749 36 L CB -0.285 41.788 42.059 0.023 0.000 0.893 36 L HN 0.261 nan 8.230 nan 0.000 0.432 37 R N 0.298 120.795 120.500 -0.006 0.000 2.081 37 R HA -0.123 4.250 4.340 0.055 0.000 0.235 37 R C 2.359 178.648 176.300 -0.020 0.000 1.131 37 R CA 1.365 57.457 56.100 -0.012 0.000 0.960 37 R CB -0.540 29.737 30.300 -0.038 0.000 0.856 37 R HN 0.422 nan 8.270 nan 0.000 0.436 38 R N 0.121 120.586 120.500 -0.058 0.000 2.091 38 R HA -0.059 4.313 4.340 0.055 0.000 0.238 38 R C 2.433 178.713 176.300 -0.033 0.000 1.136 38 R CA 1.302 57.345 56.100 -0.096 0.000 0.959 38 R CB -0.397 29.766 30.300 -0.230 0.000 0.856 38 R HN 0.219 nan 8.270 nan 0.000 0.437 39 I N 0.108 120.684 120.570 0.010 0.000 2.202 39 I HA -0.253 3.950 4.170 0.055 0.000 0.242 39 I C 2.301 178.470 176.117 0.087 0.000 1.091 39 I CA 1.113 62.443 61.300 0.049 0.000 1.368 39 I CB -0.273 37.772 38.000 0.075 0.000 1.058 39 I HN -0.042 nan 8.210 nan 0.000 0.410 40 V N 0.716 120.696 119.914 0.110 0.000 2.332 40 V HA -0.289 3.864 4.120 0.055 0.000 0.248 40 V C 2.331 178.516 176.094 0.152 0.000 1.055 40 V CA 1.948 64.376 62.300 0.212 0.000 1.038 40 V CB -0.683 31.249 31.823 0.181 0.000 0.651 40 V HN 0.441 nan 8.190 nan 0.000 0.450 41 E N 0.016 120.250 120.200 0.057 0.000 2.204 41 E HA -0.139 4.244 4.350 0.055 0.000 0.194 41 E C 2.239 178.819 176.600 -0.033 0.000 0.989 41 E CA 1.105 57.505 56.400 -0.001 0.000 0.824 41 E CB -0.236 29.454 29.700 -0.017 0.000 0.756 41 E HN 0.620 nan 8.360 nan 0.000 0.477 42 A N 0.976 123.786 122.820 -0.017 0.000 2.014 42 A HA 0.069 4.422 4.320 0.055 0.000 0.218 42 A C 2.207 179.765 177.584 -0.045 0.000 1.163 42 A CA 1.299 53.317 52.037 -0.031 0.000 0.652 42 A CB -0.089 18.896 19.000 -0.025 0.000 0.808 42 A HN 0.259 nan 8.150 nan 0.000 0.449 43 A N 0.204 123.009 122.820 -0.027 0.000 2.044 43 A HA 0.204 4.557 4.320 0.055 0.000 0.213 43 A C 1.413 178.771 177.584 -0.376 0.000 1.169 43 A CA 0.367 52.373 52.037 -0.051 0.000 0.724 43 A CB -0.258 18.854 19.000 0.186 0.000 0.840 43 A HN 0.673 nan 8.150 nan 0.000 0.463 44 R N 1.014 121.172 120.500 -0.569 0.000 2.784 44 R HA 0.326 4.699 4.340 0.055 0.000 0.266 44 R C -2.447 173.583 176.300 -0.450 0.000 1.044 44 R CA -0.833 54.719 56.100 -0.913 0.000 1.151 44 R CB -0.532 29.433 30.300 -0.558 0.000 1.037 44 R HN 0.092 nan 8.270 nan 0.000 0.478 45 P HA 0.064 nan 4.420 nan 0.000 0.277 45 P C -1.004 175.990 177.300 -0.510 0.000 1.240 45 P CA -0.297 62.550 63.100 -0.423 0.000 0.798 45 P CB 0.373 31.975 31.700 -0.164 0.000 0.979 46 F N 0.765 120.725 119.950 0.017 0.000 2.626 46 F HA 0.115 4.675 4.527 0.055 0.000 0.353 46 F C 1.859 177.669 175.800 0.017 0.000 1.230 46 F CA -0.078 57.934 58.000 0.020 0.000 1.298 46 F CB -0.657 38.350 39.000 0.012 0.000 1.670 46 F HN 0.249 nan 8.300 nan 0.000 0.633 47 T N -2.346 112.262 114.554 0.090 0.000 3.081 47 T HA 0.374 4.757 4.350 0.055 0.000 0.255 47 T C 0.936 175.681 174.700 0.075 0.000 1.113 47 T CA 0.371 62.509 62.100 0.063 0.000 1.082 47 T CB 0.126 69.008 68.868 0.023 0.000 0.939 47 T HN 0.447 nan 8.240 nan 0.000 0.506 48 G N 1.506 110.371 108.800 0.108 0.000 2.725 48 G HA2 0.638 4.631 3.960 0.055 0.000 0.288 48 G HA3 0.638 4.631 3.960 0.055 0.000 0.288 48 G C -3.223 171.739 174.900 0.103 0.000 1.399 48 G CA -1.854 43.301 45.100 0.092 0.000 0.859 48 G HN -0.046 nan 8.290 nan 0.000 0.479 49 P HA 0.290 nan 4.420 nan 0.000 0.269 49 P C -0.418 176.876 177.300 -0.009 0.000 1.209 49 P CA -0.178 62.902 63.100 -0.033 0.000 0.776 49 P CB 1.369 33.014 31.700 -0.090 0.000 0.876 50 V N 3.749 123.583 119.914 -0.132 0.000 2.435 50 V HA 0.361 4.513 4.120 0.055 0.000 0.290 50 V C -0.083 175.862 176.094 -0.248 0.000 1.030 50 V CA -0.289 62.001 62.300 -0.016 0.000 0.881 50 V CB 0.550 32.361 31.823 -0.021 0.000 0.983 50 V HN 0.335 nan 8.190 nan 0.000 0.445 51 F N 2.779 122.847 119.950 0.197 0.000 2.444 51 F HA 0.522 5.083 4.527 0.056 0.000 0.342 51 F C 0.303 176.192 175.800 0.148 0.000 1.121 51 F CA -0.425 57.688 58.000 0.188 0.000 0.997 51 F CB 1.568 40.808 39.000 0.399 0.000 1.130 51 F HN 0.462 nan 8.300 nan 0.000 0.454 52 E N 3.089 123.409 120.200 0.199 0.000 2.176 52 E HA 0.572 4.955 4.350 0.055 0.000 0.267 52 E C -1.734 174.935 176.600 0.116 0.000 0.893 52 E CA -0.644 55.835 56.400 0.132 0.000 0.761 52 E CB 1.874 31.607 29.700 0.055 0.000 1.133 52 E HN 0.439 nan 8.360 nan 0.000 0.409 53 V N 3.704 123.683 119.914 0.107 0.000 2.398 53 V HA 0.516 4.669 4.120 0.055 0.000 0.286 53 V C 0.643 176.772 176.094 0.060 0.000 1.026 53 V CA 0.304 62.652 62.300 0.080 0.000 0.868 53 V CB 1.176 33.035 31.823 0.060 0.000 0.982 53 V HN 0.997 nan 8.190 nan 0.000 0.443 54 G N 7.046 115.880 108.800 0.057 0.000 2.401 54 G HA2 -0.123 3.869 3.960 0.055 0.000 0.283 54 G HA3 -0.123 3.869 3.960 0.055 0.000 0.283 54 G C -1.078 173.888 174.900 0.109 0.000 1.117 54 G CA -0.012 45.141 45.100 0.088 0.000 1.051 54 G HN 0.658 nan 8.290 nan 0.000 0.510 55 P HA -0.003 nan 4.420 nan 0.000 0.222 55 P C 1.965 179.331 177.300 0.111 0.000 1.147 55 P CA 2.008 65.144 63.100 0.061 0.000 0.790 55 P CB -0.005 31.688 31.700 -0.013 0.000 0.780 56 G N 1.118 110.015 108.800 0.161 0.000 2.620 56 G HA2 -0.344 3.649 3.960 0.055 0.000 0.315 56 G HA3 -0.344 3.649 3.960 0.055 0.000 0.315 56 G C 0.794 175.662 174.900 -0.054 0.000 1.179 56 G CA 0.511 45.762 45.100 0.252 0.000 0.971 56 G HN 0.342 nan 8.290 nan 0.000 0.544 57 L N 2.126 123.239 121.223 -0.184 0.000 2.592 57 L HA 0.455 4.828 4.340 0.055 0.000 0.227 57 L C 2.180 178.985 176.870 -0.109 0.000 1.127 57 L CA 0.867 55.560 54.840 -0.245 0.000 0.884 57 L CB -0.105 41.744 42.059 -0.349 0.000 1.065 57 L HN 1.913 nan 8.230 nan 0.000 0.457 58 G N -0.217 108.559 108.800 -0.039 0.000 2.157 58 G HA2 -0.315 3.678 3.960 0.055 0.000 0.239 58 G HA3 -0.315 3.678 3.960 0.055 0.000 0.239 58 G C 1.062 175.956 174.900 -0.011 0.000 0.982 58 G CA 0.436 45.520 45.100 -0.026 0.000 0.650 58 G HN 0.371 nan 8.290 nan 0.000 0.527 59 A N -0.236 122.590 122.820 0.010 0.000 1.865 59 A HA 0.213 4.566 4.320 0.055 0.000 0.217 59 A C 2.354 179.949 177.584 0.019 0.000 1.191 59 A CA 2.339 54.386 52.037 0.017 0.000 0.623 59 A CB -0.298 18.727 19.000 0.041 0.000 0.826 59 A HN 1.323 nan 8.150 nan 0.000 0.444 60 L N -0.223 121.024 121.223 0.041 0.000 2.109 60 L HA -0.054 4.319 4.340 0.055 0.000 0.207 60 L C 2.429 179.297 176.870 -0.002 0.000 1.086 60 L CA 2.665 57.525 54.840 0.034 0.000 0.760 60 L CB -0.939 41.161 42.059 0.069 0.000 0.910 60 L HN 0.407 nan 8.230 nan 0.000 0.437 61 T N -0.557 113.992 114.554 -0.009 0.000 2.684 61 T HA -0.266 4.117 4.350 0.055 0.000 0.267 61 T C 2.007 176.671 174.700 -0.060 0.000 1.036 61 T CA 1.834 63.909 62.100 -0.042 0.000 1.148 61 T CB -0.349 68.495 68.868 -0.041 0.000 0.863 61 T HN 0.342 nan 8.240 nan 0.000 0.436 62 R N 0.935 121.408 120.500 -0.044 0.000 2.081 62 R HA -0.017 4.356 4.340 0.055 0.000 0.235 62 R C 2.689 178.957 176.300 -0.054 0.000 1.131 62 R CA 1.331 57.403 56.100 -0.047 0.000 0.960 62 R CB -0.489 29.791 30.300 -0.034 0.000 0.856 62 R HN 0.399 nan 8.270 nan 0.000 0.436 63 A N 1.000 123.794 122.820 -0.042 0.000 1.877 63 A HA -0.152 4.201 4.320 0.055 0.000 0.216 63 A C 2.176 179.712 177.584 -0.080 0.000 1.186 63 A CA 1.273 53.287 52.037 -0.038 0.000 0.620 63 A CB -0.583 18.411 19.000 -0.011 0.000 0.822 63 A HN 0.330 nan 8.150 nan 0.000 0.443 64 L N -0.768 120.379 121.223 -0.127 0.000 2.012 64 L HA -0.205 4.168 4.340 0.055 0.000 0.210 64 L C 2.613 179.302 176.870 -0.302 0.000 1.073 64 L CA 1.315 55.983 54.840 -0.286 0.000 0.748 64 L CB -0.562 41.327 42.059 -0.283 0.000 0.891 64 L HN 0.371 nan 8.230 nan 0.000 0.431 65 L N -0.606 120.504 121.223 -0.189 0.000 2.083 65 L HA -0.221 4.152 4.340 0.055 0.000 0.209 65 L C 2.500 179.302 176.870 -0.114 0.000 1.083 65 L CA 1.288 56.038 54.840 -0.151 0.000 0.752 65 L CB -0.486 41.510 42.059 -0.105 0.000 0.899 65 L HN 0.281 nan 8.230 nan 0.000 0.433 66 E N 0.031 120.179 120.200 -0.088 0.000 2.153 66 E HA -0.183 4.200 4.350 0.055 0.000 0.194 66 E C 2.036 178.612 176.600 -0.039 0.000 0.988 66 E CA 0.998 57.367 56.400 -0.052 0.000 0.811 66 E CB -0.133 29.545 29.700 -0.036 0.000 0.746 66 E HN 0.491 nan 8.360 nan 0.000 0.466 67 A N 0.078 122.861 122.820 -0.060 0.000 2.235 67 A HA 0.226 4.579 4.320 0.055 0.000 0.208 67 A C 1.690 179.278 177.584 0.006 0.000 1.172 67 A CA 0.828 52.869 52.037 0.005 0.000 0.786 67 A CB -0.341 18.699 19.000 0.068 0.000 0.804 67 A HN 0.340 nan 8.150 nan 0.000 0.479 68 G N -2.098 106.662 108.800 -0.067 0.000 2.157 68 G HA2 0.086 4.079 3.960 0.055 0.000 0.239 68 G HA3 0.086 4.079 3.960 0.055 0.000 0.239 68 G C 0.452 175.299 174.900 -0.089 0.000 0.982 68 G CA 0.240 45.316 45.100 -0.041 0.000 0.650 68 G HN 1.595 nan 8.290 nan 0.000 0.527 69 A N 0.060 122.714 122.820 -0.277 0.000 2.445 69 A HA 0.539 4.892 4.320 0.055 0.000 0.242 69 A C 0.557 178.026 177.584 -0.192 0.000 1.075 69 A CA 0.727 52.563 52.037 -0.335 0.000 0.777 69 A CB 0.350 18.909 19.000 -0.734 0.000 1.013 69 A HN 0.657 nan 8.150 nan 0.000 0.493 70 E N 2.025 122.145 120.200 -0.133 0.000 2.089 70 E HA 0.451 4.834 4.350 0.055 0.000 0.284 70 E C -1.318 175.168 176.600 -0.191 0.000 1.023 70 E CA -0.312 56.010 56.400 -0.130 0.000 0.819 70 E CB 0.560 30.206 29.700 -0.091 0.000 1.076 70 E HN 0.379 nan 8.360 nan 0.000 0.396 71 V N 4.146 123.943 119.914 -0.195 0.000 2.495 71 V HA 0.311 4.464 4.120 0.055 0.000 0.298 71 V C -0.051 175.901 176.094 -0.237 0.000 1.031 71 V CA -0.728 61.437 62.300 -0.224 0.000 0.871 71 V CB 1.993 33.711 31.823 -0.176 0.000 0.988 71 V HN 0.661 nan 8.190 nan 0.000 0.432 72 T N 4.252 118.606 114.554 -0.333 0.000 2.770 72 T HA 0.705 5.088 4.350 0.055 0.000 0.283 72 T C -0.084 174.523 174.700 -0.154 0.000 0.988 72 T CA -0.267 61.679 62.100 -0.257 0.000 0.957 72 T CB 1.412 70.074 68.868 -0.343 0.000 0.930 72 T HN 0.918 nan 8.240 nan 0.000 0.443 73 A N 4.102 126.844 122.820 -0.130 0.000 2.318 73 A HA 0.802 5.155 4.320 0.055 0.000 0.317 73 A C -0.515 176.967 177.584 -0.171 0.000 1.159 73 A CA -0.708 51.261 52.037 -0.113 0.000 0.799 73 A CB 0.382 19.313 19.000 -0.114 0.000 1.194 73 A HN 0.869 nan 8.150 nan 0.000 0.479 74 I N 1.938 122.429 120.570 -0.131 0.000 2.382 74 I HA 0.428 4.631 4.170 0.055 0.000 0.286 74 I C -0.374 175.671 176.117 -0.119 0.000 1.002 74 I CA -0.330 60.876 61.300 -0.156 0.000 1.135 74 I CB 1.814 39.730 38.000 -0.140 0.000 1.288 74 I HN 0.671 nan 8.210 nan 0.000 0.448 75 E N 6.014 126.079 120.200 -0.225 0.000 2.224 75 E HA 0.278 4.661 4.350 0.055 0.000 0.265 75 E C 0.018 176.656 176.600 0.063 0.000 0.878 75 E CA -0.569 55.762 56.400 -0.115 0.000 0.759 75 E CB 1.808 31.359 29.700 -0.248 0.000 1.164 75 E HN 0.445 nan 8.360 nan 0.000 0.414 76 K N 2.745 123.251 120.400 0.176 0.000 2.186 76 K HA 0.009 4.362 4.320 0.055 0.000 0.202 76 K C -0.098 176.660 176.600 0.264 0.000 1.052 76 K CA 0.375 56.840 56.287 0.297 0.000 0.965 76 K CB 0.310 33.074 32.500 0.440 0.000 0.746 76 K HN 0.433 nan 8.250 nan 0.000 0.457 77 D N 1.314 121.701 120.400 -0.021 0.000 2.393 77 D HA 0.024 4.697 4.640 0.055 0.000 0.232 77 D C 1.035 177.325 176.300 -0.016 0.000 1.192 77 D CA 0.032 53.813 54.000 -0.364 0.000 0.882 77 D CB 0.726 41.012 40.800 -0.857 0.000 1.038 77 D HN 0.108 nan 8.370 nan 0.000 0.499 78 L N 3.352 124.564 121.223 -0.019 0.000 2.189 78 L HA -0.178 4.195 4.340 0.055 0.000 0.214 78 L C 2.326 179.062 176.870 -0.223 0.000 1.097 78 L CA 0.947 55.665 54.840 -0.204 0.000 0.764 78 L CB -0.100 41.856 42.059 -0.172 0.000 0.900 78 L HN 0.355 nan 8.230 nan 0.000 0.436 79 R N -0.157 120.264 120.500 -0.131 0.000 2.193 79 R HA -0.120 4.253 4.340 0.055 0.000 0.229 79 R C 1.846 178.090 176.300 -0.094 0.000 1.110 79 R CA 0.895 56.937 56.100 -0.098 0.000 0.988 79 R CB -0.244 30.023 30.300 -0.054 0.000 0.871 79 R HN 0.390 nan 8.270 nan 0.000 0.458 80 L N 0.230 121.418 121.223 -0.058 0.000 2.599 80 L HA 0.053 4.426 4.340 0.055 0.000 0.230 80 L C 2.419 179.287 176.870 -0.003 0.000 1.141 80 L CA 0.178 55.000 54.840 -0.030 0.000 0.877 80 L CB -0.309 41.771 42.059 0.036 0.000 1.009 80 L HN 0.150 nan 8.230 nan 0.000 0.447 81 R N 1.349 121.799 120.500 -0.084 0.000 2.073 81 R HA -0.138 4.234 4.340 0.055 0.000 0.234 81 R C -0.430 175.829 176.300 -0.069 0.000 1.134 81 R CA 1.558 57.609 56.100 -0.082 0.000 0.952 81 R CB -0.974 29.052 30.300 -0.456 0.000 0.850 81 R HN 0.216 nan 8.270 nan 0.000 0.433 82 P HA -0.154 nan 4.420 nan 0.000 0.215 82 P C 1.528 178.688 177.300 -0.233 0.000 1.153 82 P CA 0.969 64.002 63.100 -0.112 0.000 0.853 82 P CB -0.100 31.569 31.700 -0.053 0.000 0.788 83 V N -0.744 118.898 119.914 -0.452 0.000 2.427 83 V HA -0.203 3.950 4.120 0.055 0.000 0.248 83 V C 2.175 178.117 176.094 -0.253 0.000 1.051 83 V CA 1.597 63.521 62.300 -0.626 0.000 1.048 83 V CB -1.069 30.306 31.823 -0.746 0.000 0.666 83 V HN -0.026 nan 8.190 nan 0.000 0.456 84 L N -0.224 120.918 121.223 -0.136 0.000 2.017 84 L HA -0.189 4.184 4.340 0.055 0.000 0.208 84 L C 2.629 179.484 176.870 -0.026 0.000 1.073 84 L CA 2.230 57.042 54.840 -0.046 0.000 0.745 84 L CB -0.634 41.453 42.059 0.045 0.000 0.894 84 L HN 0.381 nan 8.230 nan 0.000 0.432 85 E N -0.364 119.829 120.200 -0.011 0.000 2.110 85 E HA -0.285 4.098 4.350 0.055 0.000 0.193 85 E C 2.043 178.634 176.600 -0.014 0.000 0.988 85 E CA 1.307 57.706 56.400 -0.001 0.000 0.804 85 E CB -0.046 29.658 29.700 0.005 0.000 0.745 85 E HN 0.477 nan 8.360 nan 0.000 0.458 86 E N 0.378 120.561 120.200 -0.028 0.000 2.028 86 E HA -0.163 4.220 4.350 0.055 0.000 0.191 86 E C 1.916 178.508 176.600 -0.013 0.000 0.988 86 E CA 1.607 58.005 56.400 -0.003 0.000 0.799 86 E CB 0.095 29.816 29.700 0.036 0.000 0.755 86 E HN 0.085 nan 8.360 nan 0.000 0.447 87 T N 1.171 115.704 114.554 -0.036 0.000 2.788 87 T HA -0.095 4.288 4.350 0.055 0.000 0.268 87 T C 1.552 176.235 174.700 -0.028 0.000 1.044 87 T CA 1.091 63.171 62.100 -0.033 0.000 1.139 87 T CB -0.041 68.796 68.868 -0.051 0.000 0.867 87 T HN 0.173 nan 8.240 nan 0.000 0.454 88 L N 1.101 122.307 121.223 -0.028 0.000 2.700 88 L HA 0.299 4.672 4.340 0.055 0.000 0.234 88 L C 1.004 177.862 176.870 -0.020 0.000 1.156 88 L CA -0.391 54.432 54.840 -0.027 0.000 0.946 88 L CB -0.015 42.026 42.059 -0.030 0.000 1.216 88 L HN 0.054 nan 8.230 nan 0.000 0.493 89 S N 0.770 116.461 115.700 -0.015 0.000 2.575 89 S HA 0.201 4.704 4.470 0.055 0.000 0.295 89 S C 1.452 176.044 174.600 -0.014 0.000 1.267 89 S CA 0.970 59.164 58.200 -0.011 0.000 1.074 89 S CB 0.252 63.448 63.200 -0.006 0.000 0.829 89 S HN 0.720 nan 8.310 nan 0.000 0.497 90 G N 3.401 112.194 108.800 -0.013 0.000 2.199 90 G HA2 -0.205 3.788 3.960 0.055 0.000 0.254 90 G HA3 -0.205 3.788 3.960 0.055 0.000 0.254 90 G C -0.013 174.876 174.900 -0.019 0.000 0.982 90 G CA 0.362 45.453 45.100 -0.015 0.000 0.632 90 G HN 0.752 nan 8.290 nan 0.000 0.529 91 L N 1.806 123.015 121.223 -0.024 0.000 2.325 91 L HA 0.504 4.877 4.340 0.055 0.000 0.278 91 L C -1.866 174.982 176.870 -0.035 0.000 1.023 91 L CA -2.229 52.592 54.840 -0.032 0.000 0.811 91 L CB 1.697 43.732 42.059 -0.039 0.000 1.249 91 L HN -0.068 nan 8.230 nan 0.000 0.431 92 P HA 0.148 nan 4.420 nan 0.000 0.277 92 P C -0.811 176.454 177.300 -0.059 0.000 1.354 92 P CA 0.016 63.090 63.100 -0.044 0.000 0.891 92 P CB 1.403 33.077 31.700 -0.044 0.000 1.058 93 V N 4.621 124.502 119.914 -0.055 0.000 2.789 93 V HA 0.466 4.619 4.120 0.055 0.000 0.311 93 V C -0.253 175.805 176.094 -0.061 0.000 1.073 93 V CA -1.310 60.947 62.300 -0.071 0.000 0.921 93 V CB 2.564 34.345 31.823 -0.069 0.000 1.009 93 V HN 0.419 nan 8.190 nan 0.000 0.426 94 R N 5.964 126.418 120.500 -0.078 0.000 2.235 94 R HA 0.511 4.884 4.340 0.055 0.000 0.338 94 R C -1.243 175.010 176.300 -0.077 0.000 1.087 94 R CA -0.357 55.708 56.100 -0.057 0.000 0.948 94 R CB 0.385 30.655 30.300 -0.050 0.000 1.099 94 R HN 0.773 nan 8.270 nan 0.000 0.483 95 L N 5.487 126.671 121.223 -0.066 0.000 2.260 95 L HA 0.353 4.726 4.340 0.055 0.000 0.289 95 L C -0.701 176.071 176.870 -0.163 0.000 1.057 95 L CA -0.827 53.922 54.840 -0.152 0.000 0.811 95 L CB 1.621 43.626 42.059 -0.090 0.000 1.184 95 L HN 0.394 nan 8.230 nan 0.000 0.429 96 V N 4.106 123.856 119.914 -0.273 0.000 2.409 96 V HA 0.327 4.480 4.120 0.055 0.000 0.291 96 V C -0.416 175.483 176.094 -0.326 0.000 1.020 96 V CA -0.430 61.783 62.300 -0.146 0.000 0.848 96 V CB 1.507 33.327 31.823 -0.006 0.000 0.990 96 V HN 0.372 nan 8.190 nan 0.000 0.430 97 F N 4.383 124.363 119.950 0.049 0.000 2.334 97 F HA 0.616 5.176 4.527 0.056 0.000 0.365 97 F C 0.381 176.224 175.800 0.070 0.000 1.124 97 F CA 0.117 58.147 58.000 0.050 0.000 1.166 97 F CB 0.638 39.657 39.000 0.031 0.000 1.355 97 F HN 0.520 nan 8.300 nan 0.000 0.532 98 Q N 1.477 121.378 119.800 0.168 0.000 2.522 98 Q HA 0.166 4.539 4.340 0.055 0.000 0.285 98 Q C -1.816 174.277 176.000 0.155 0.000 0.982 98 Q CA -0.929 54.968 55.803 0.157 0.000 0.805 98 Q CB 2.309 31.131 28.738 0.140 0.000 1.457 98 Q HN 0.364 nan 8.270 nan 0.000 0.394 99 D N 1.045 121.537 120.400 0.153 0.000 2.358 99 D HA 0.201 4.874 4.640 0.055 0.000 0.258 99 D C 0.506 176.899 176.300 0.156 0.000 1.223 99 D CA 0.719 54.808 54.000 0.148 0.000 0.886 99 D CB 1.509 42.381 40.800 0.120 0.000 1.120 99 D HN 0.640 nan 8.370 nan 0.000 0.482 100 A N 4.532 127.452 122.820 0.167 0.000 2.070 100 A HA -0.105 4.248 4.320 0.055 0.000 0.220 100 A C 2.271 180.082 177.584 0.379 0.000 1.159 100 A CA 0.667 52.863 52.037 0.266 0.000 0.656 100 A CB -0.366 18.793 19.000 0.264 0.000 0.800 100 A HN 0.743 nan 8.150 nan 0.000 0.453 101 L N -1.166 120.183 121.223 0.209 0.000 2.456 101 L HA -0.084 4.289 4.340 0.055 0.000 0.224 101 L C 1.489 178.469 176.870 0.182 0.000 1.148 101 L CA 0.255 55.200 54.840 0.175 0.000 0.825 101 L CB -0.166 41.928 42.059 0.058 0.000 0.937 101 L HN 0.280 nan 8.230 nan 0.000 0.450 102 L N -2.040 119.280 121.223 0.161 0.000 2.664 102 L HA 0.128 4.501 4.340 0.055 0.000 0.233 102 L C 0.480 177.369 176.870 0.032 0.000 1.113 102 L CA 0.091 54.985 54.840 0.089 0.000 0.896 102 L CB -0.571 41.524 42.059 0.061 0.000 1.163 102 L HN 0.035 nan 8.230 nan 0.000 0.497 103 Y N 3.461 123.685 120.300 -0.127 0.000 2.480 103 Y HA 0.157 4.739 4.550 0.054 0.000 0.338 103 Y C -1.574 174.013 175.900 -0.521 0.000 1.220 103 Y CA -1.794 56.039 58.100 -0.445 0.000 1.430 103 Y CB 0.593 38.535 38.460 -0.864 0.000 1.311 103 Y HN 0.015 nan 8.280 nan 0.000 0.575 104 P HA 0.008 nan 4.420 nan 0.000 0.237 104 P C -0.319 176.788 177.300 -0.322 0.000 1.788 104 P CA 0.282 63.089 63.100 -0.488 0.000 1.061 104 P CB -0.562 30.852 31.700 -0.478 0.000 1.967 105 W N 1.142 122.461 121.300 0.032 0.000 2.392 105 W HA -0.114 4.580 4.660 0.058 0.000 0.279 105 W C 1.720 178.241 176.519 0.005 0.000 1.225 105 W CA 0.559 57.946 57.345 0.071 0.000 1.233 105 W CB -0.470 29.037 29.460 0.079 0.000 1.122 105 W HN 0.214 nan 8.180 nan 0.000 0.561 106 E N 0.115 120.426 120.200 0.185 0.000 2.338 106 E HA -0.144 4.239 4.350 0.055 0.000 0.197 106 E C 1.197 177.823 176.600 0.044 0.000 1.007 106 E CA 0.983 57.447 56.400 0.107 0.000 0.849 106 E CB -0.205 29.535 29.700 0.067 0.000 0.774 106 E HN 0.220 nan 8.360 nan 0.000 0.506 107 E N -0.499 119.704 120.200 0.005 0.000 2.481 107 E HA 0.047 4.430 4.350 0.055 0.000 0.198 107 E C -0.074 176.513 176.600 -0.021 0.000 1.027 107 E CA -0.126 56.261 56.400 -0.022 0.000 0.900 107 E CB 0.633 30.302 29.700 -0.051 0.000 0.993 107 E HN 0.143 nan 8.360 nan 0.000 0.482 108 V N -0.857 119.037 119.914 -0.034 0.000 2.963 108 V HA 0.229 4.382 4.120 0.055 0.000 0.306 108 V C -2.283 173.785 176.094 -0.043 0.000 1.077 108 V CA -2.101 60.168 62.300 -0.051 0.000 1.124 108 V CB 0.277 31.913 31.823 -0.312 0.000 0.987 108 V HN -0.100 nan 8.190 nan 0.000 0.487 109 P HA 0.142 nan 4.420 nan 0.000 0.266 109 P C -0.578 176.687 177.300 -0.058 0.000 1.195 109 P CA 0.091 63.197 63.100 0.010 0.000 0.768 109 P CB 0.267 32.002 31.700 0.058 0.000 0.838 110 Q N 2.231 122.006 119.800 -0.041 0.000 2.263 110 Q HA 0.307 4.680 4.340 0.055 0.000 0.289 110 Q C 1.213 177.194 176.000 -0.031 0.000 1.061 110 Q CA 1.792 57.568 55.803 -0.046 0.000 0.927 110 Q CB -0.713 28.018 28.738 -0.013 0.000 1.154 110 Q HN 0.773 nan 8.270 nan 0.000 0.378 111 G N 2.371 111.146 108.800 -0.041 0.000 2.176 111 G HA2 -0.219 3.774 3.960 0.055 0.000 0.232 111 G HA3 -0.219 3.774 3.960 0.055 0.000 0.232 111 G C 0.126 175.035 174.900 0.015 0.000 0.986 111 G CA 0.060 45.162 45.100 0.003 0.000 0.643 111 G HN 0.690 nan 8.290 nan 0.000 0.522 112 S N -0.225 115.429 115.700 -0.077 0.000 2.580 112 S HA 0.589 5.092 4.470 0.055 0.000 0.266 112 S C 0.428 175.134 174.600 0.176 0.000 1.354 112 S CA 0.214 58.411 58.200 -0.004 0.000 1.008 112 S CB 0.844 63.923 63.200 -0.202 0.000 0.898 112 S HN 0.492 nan 8.310 nan 0.000 0.555 113 L N 1.925 123.393 121.223 0.410 0.000 2.365 113 L HA 0.561 4.934 4.340 0.055 0.000 0.273 113 L C -0.795 176.476 176.870 0.668 0.000 1.000 113 L CA -0.800 54.351 54.840 0.518 0.000 0.819 113 L CB 1.452 43.732 42.059 0.368 0.000 1.284 113 L HN 0.424 nan 8.230 nan 0.000 0.418 114 L N 4.244 125.783 121.223 0.526 0.000 2.275 114 L HA 0.681 5.054 4.340 0.055 0.000 0.288 114 L C -0.867 176.149 176.870 0.242 0.000 1.046 114 L CA -0.086 54.925 54.840 0.286 0.000 0.805 114 L CB 1.511 43.480 42.059 -0.151 0.000 1.193 114 L HN 0.329 nan 8.230 nan 0.000 0.426 115 V N 4.869 124.921 119.914 0.230 0.000 2.524 115 V HA 0.937 5.090 4.120 0.055 0.000 0.297 115 V C -0.395 175.798 176.094 0.166 0.000 1.035 115 V CA -0.038 62.383 62.300 0.202 0.000 0.867 115 V CB 0.993 32.942 31.823 0.210 0.000 1.004 115 V HN 1.051 nan 8.190 nan 0.000 0.426 116 A N 3.578 126.505 122.820 0.178 0.000 2.594 116 A HA 0.707 5.060 4.320 0.055 0.000 0.296 116 A C -1.152 176.541 177.584 0.183 0.000 1.056 116 A CA -0.661 51.468 52.037 0.152 0.000 0.693 116 A CB 1.611 20.674 19.000 0.104 0.000 1.278 116 A HN 0.711 nan 8.150 nan 0.000 0.408 117 N N 1.926 120.727 118.700 0.169 0.000 2.521 117 N HA 0.395 5.168 4.740 0.055 0.000 0.236 117 N C -0.752 174.838 175.510 0.134 0.000 1.067 117 N CA -0.063 53.106 53.050 0.198 0.000 0.939 117 N CB -0.335 38.298 38.487 0.244 0.000 1.201 117 N HN 0.562 nan 8.380 nan 0.000 0.511 118 L N 3.732 125.015 121.223 0.101 0.000 2.397 118 L HA 0.378 4.751 4.340 0.055 0.000 0.271 118 L C -1.655 175.203 176.870 -0.021 0.000 1.148 118 L CA -1.798 53.037 54.840 -0.007 0.000 0.825 118 L CB 0.521 42.512 42.059 -0.114 0.000 1.117 118 L HN 0.384 nan 8.230 nan 0.000 0.456 119 P HA -0.019 nan 4.420 nan 0.000 0.271 119 P C 0.015 177.203 177.300 -0.186 0.000 1.220 119 P CA -0.182 62.868 63.100 -0.083 0.000 0.768 119 P CB 0.274 31.873 31.700 -0.168 0.000 0.848 120 Y N 3.382 123.656 120.300 -0.043 0.000 2.193 120 Y HA -0.298 4.284 4.550 0.054 0.000 0.285 120 Y C 2.062 177.932 175.900 -0.050 0.000 1.166 120 Y CA 1.804 59.877 58.100 -0.045 0.000 1.181 120 Y CB -1.487 36.959 38.460 -0.024 0.000 0.976 120 Y HN 0.504 nan 8.280 nan 0.000 0.520 121 H N 0.971 119.377 119.070 -1.106 0.000 2.548 121 H HA 0.075 4.664 4.556 0.055 0.000 0.268 121 H C 1.555 176.652 175.328 -0.385 0.000 0.975 121 H CA 1.196 56.741 56.048 -0.838 0.000 1.195 121 H CB -0.475 28.695 29.762 -0.987 0.000 1.397 121 H HN 0.724 nan 8.280 nan 0.000 0.572 122 I N -3.138 117.003 120.570 -0.715 0.000 4.227 122 I HA 0.485 4.688 4.170 0.055 0.000 0.334 122 I C 2.178 178.087 176.117 -0.346 0.000 1.341 122 I CA 0.126 61.151 61.300 -0.458 0.000 1.123 122 I CB 0.204 37.930 38.000 -0.455 0.000 1.097 122 I HN 0.045 nan 8.210 nan 0.000 0.399 123 A N 2.224 124.847 122.820 -0.329 0.000 1.884 123 A HA -0.200 4.153 4.320 0.055 0.000 0.219 123 A C 2.316 179.703 177.584 -0.328 0.000 1.197 123 A CA 3.063 54.905 52.037 -0.325 0.000 0.637 123 A CB -1.402 17.457 19.000 -0.234 0.000 0.827 123 A HN 0.516 nan 8.150 nan 0.000 0.450 124 T N 0.182 114.596 114.554 -0.233 0.000 2.701 124 T HA -0.062 4.321 4.350 0.055 0.000 0.263 124 T C -0.191 174.375 174.700 -0.224 0.000 1.040 124 T CA 1.666 63.644 62.100 -0.204 0.000 1.147 124 T CB -1.097 67.692 68.868 -0.133 0.000 0.865 124 T HN 0.496 nan 8.240 nan 0.000 0.426 125 P HA 0.002 nan 4.420 nan 0.000 0.218 125 P C 1.710 178.863 177.300 -0.245 0.000 1.149 125 P CA 0.722 63.707 63.100 -0.191 0.000 0.817 125 P CB -0.139 31.472 31.700 -0.148 0.000 0.785 126 L N 0.013 121.055 121.223 -0.302 0.000 2.005 126 L HA -0.096 4.277 4.340 0.055 0.000 0.207 126 L C 2.452 179.016 176.870 -0.510 0.000 1.072 126 L CA 1.706 56.307 54.840 -0.399 0.000 0.744 126 L CB -1.245 40.565 42.059 -0.415 0.000 0.895 126 L HN -0.253 nan 8.230 nan 0.000 0.433 127 V N -0.470 119.134 119.914 -0.516 0.000 2.332 127 V HA -0.315 3.838 4.120 0.055 0.000 0.248 127 V C 2.497 178.347 176.094 -0.407 0.000 1.055 127 V CA 2.224 64.199 62.300 -0.542 0.000 1.038 127 V CB -1.048 30.419 31.823 -0.592 0.000 0.651 127 V HN 0.578 nan 8.190 nan 0.000 0.450 128 T N -0.348 114.012 114.554 -0.324 0.000 2.684 128 T HA -0.279 4.104 4.350 0.055 0.000 0.267 128 T C 2.036 176.563 174.700 -0.289 0.000 1.036 128 T CA 2.043 63.981 62.100 -0.270 0.000 1.148 128 T CB -0.290 68.444 68.868 -0.223 0.000 0.863 128 T HN 0.448 nan 8.240 nan 0.000 0.436 129 R N 0.616 120.944 120.500 -0.286 0.000 2.081 129 R HA 0.011 4.384 4.340 0.055 0.000 0.235 129 R C 2.349 178.479 176.300 -0.282 0.000 1.131 129 R CA 1.146 57.103 56.100 -0.240 0.000 0.960 129 R CB -0.373 29.806 30.300 -0.203 0.000 0.856 129 R HN 0.368 nan 8.270 nan 0.000 0.436 130 L N 0.543 121.499 121.223 -0.446 0.000 2.141 130 L HA -0.138 4.235 4.340 0.055 0.000 0.209 130 L C 2.420 179.102 176.870 -0.314 0.000 1.094 130 L CA 0.871 55.430 54.840 -0.469 0.000 0.763 130 L CB -0.410 41.081 42.059 -0.947 0.000 0.908 130 L HN 0.287 nan 8.230 nan 0.000 0.437 131 L N -0.061 120.925 121.223 -0.394 0.000 2.046 131 L HA -0.216 4.157 4.340 0.055 0.000 0.208 131 L C 2.604 179.072 176.870 -0.669 0.000 1.077 131 L CA 1.408 55.960 54.840 -0.481 0.000 0.747 131 L CB -0.417 41.328 42.059 -0.524 0.000 0.896 131 L HN 0.224 nan 8.230 nan 0.000 0.432 132 K N -0.463 119.626 120.400 -0.519 0.000 2.209 132 K HA -0.160 4.193 4.320 0.055 0.000 0.204 132 K C 2.051 178.601 176.600 -0.085 0.000 1.048 132 K CA 1.773 57.894 56.287 -0.277 0.000 0.940 132 K CB -0.257 32.166 32.500 -0.128 0.000 0.729 132 K HN 0.503 nan 8.250 nan 0.000 0.451 133 T N -2.450 112.077 114.554 -0.045 0.000 2.915 133 T HA -0.039 4.344 4.350 0.055 0.000 0.269 133 T C 1.661 176.399 174.700 0.063 0.000 1.071 133 T CA 1.057 63.191 62.100 0.056 0.000 1.132 133 T CB -0.374 68.585 68.868 0.153 0.000 0.878 133 T HN 0.364 nan 8.240 nan 0.000 0.479 134 G N 1.538 110.371 108.800 0.055 0.000 2.175 134 G HA2 -0.306 3.687 3.960 0.055 0.000 0.265 134 G HA3 -0.306 3.687 3.960 0.055 0.000 0.265 134 G C 1.108 176.057 174.900 0.083 0.000 0.979 134 G CA 0.447 45.593 45.100 0.076 0.000 0.663 134 G HN 0.499 nan 8.290 nan 0.000 0.533 135 R N -0.958 119.599 120.500 0.095 0.000 2.280 135 R HA 0.270 4.642 4.340 0.055 0.000 0.195 135 R C 0.578 176.788 176.300 -0.149 0.000 0.935 135 R CA 0.063 56.130 56.100 -0.054 0.000 1.033 135 R CB -0.079 30.118 30.300 -0.172 0.000 0.964 135 R HN 0.430 nan 8.270 nan 0.000 0.489 136 F N -0.227 119.738 119.950 0.024 0.000 2.394 136 F HA 0.279 4.838 4.527 0.054 0.000 0.340 136 F C 1.509 177.337 175.800 0.046 0.000 1.105 136 F CA -0.432 57.596 58.000 0.046 0.000 1.124 136 F CB 1.372 40.386 39.000 0.022 0.000 1.145 136 F HN -0.086 nan 8.300 nan 0.000 0.505 137 A N 4.054 126.989 122.820 0.192 0.000 1.929 137 A HA 0.140 4.493 4.320 0.055 0.000 0.216 137 A C 0.841 178.512 177.584 0.144 0.000 1.176 137 A CA 1.000 53.117 52.037 0.135 0.000 0.628 137 A CB 0.027 19.082 19.000 0.092 0.000 0.816 137 A HN 0.747 nan 8.150 nan 0.000 0.444 138 R N -1.949 118.671 120.500 0.199 0.000 2.643 138 R HA 0.581 4.954 4.340 0.055 0.000 0.269 138 R C -2.210 174.203 176.300 0.188 0.000 1.037 138 R CA -0.678 55.510 56.100 0.148 0.000 0.894 138 R CB 1.564 31.917 30.300 0.089 0.000 1.238 138 R HN 0.156 nan 8.270 nan 0.000 0.459 139 L N 1.948 123.241 121.223 0.116 0.000 2.349 139 L HA 0.551 4.924 4.340 0.055 0.000 0.278 139 L C -0.910 176.018 176.870 0.098 0.000 0.996 139 L CA -0.642 54.279 54.840 0.134 0.000 0.825 139 L CB 2.078 44.211 42.059 0.124 0.000 1.243 139 L HN 0.255 nan 8.230 nan 0.000 0.412 140 V N 4.569 124.556 119.914 0.122 0.000 2.483 140 V HA 0.711 4.864 4.120 0.055 0.000 0.297 140 V C -0.728 175.405 176.094 0.063 0.000 1.027 140 V CA -0.502 61.768 62.300 -0.049 0.000 0.855 140 V CB 1.347 33.182 31.823 0.020 0.000 0.995 140 V HN 0.600 nan 8.190 nan 0.000 0.424 141 F N 3.324 123.288 119.950 0.023 0.000 2.713 141 F HA 0.774 5.333 4.527 0.052 0.000 0.311 141 F C -1.495 174.336 175.800 0.051 0.000 1.141 141 F CA -1.468 56.546 58.000 0.024 0.000 0.939 141 F CB 1.276 40.259 39.000 -0.028 0.000 1.325 141 F HN 0.218 nan 8.300 nan 0.000 0.453 142 L N 3.181 124.598 121.223 0.324 0.000 2.307 142 L HA 0.874 5.247 4.340 0.055 0.000 0.282 142 L C -0.340 176.730 176.870 0.334 0.000 1.051 142 L CA -1.243 53.766 54.840 0.281 0.000 0.804 142 L CB 1.574 43.805 42.059 0.287 0.000 1.197 142 L HN 0.739 nan 8.230 nan 0.000 0.431 143 V N -0.397 119.682 119.914 0.276 0.000 3.159 143 V HA 0.417 4.569 4.120 0.055 0.000 0.308 143 V C -0.526 175.650 176.094 0.137 0.000 1.190 143 V CA -1.184 61.238 62.300 0.204 0.000 1.037 143 V CB 1.642 33.615 31.823 0.249 0.000 1.060 143 V HN 0.764 nan 8.190 nan 0.000 0.437 144 Q N 1.050 120.904 119.800 0.090 0.000 2.333 144 Q HA 0.042 4.415 4.340 0.055 0.000 0.299 144 Q C 1.044 177.098 176.000 0.090 0.000 1.067 144 Q CA 0.459 56.302 55.803 0.067 0.000 0.943 144 Q CB 0.862 29.625 28.738 0.041 0.000 1.233 144 Q HN 0.813 nan 8.270 nan 0.000 0.401 145 K N 2.692 123.156 120.400 0.106 0.000 2.074 145 K HA -0.273 4.080 4.320 0.055 0.000 0.209 145 K C 1.645 178.276 176.600 0.052 0.000 1.048 145 K CA 1.877 58.220 56.287 0.092 0.000 0.926 145 K CB 0.092 32.657 32.500 0.107 0.000 0.713 145 K HN 0.671 nan 8.250 nan 0.000 0.444 146 E N 0.029 120.254 120.200 0.041 0.000 2.110 146 E HA -0.155 4.228 4.350 0.055 0.000 0.193 146 E C 1.829 178.445 176.600 0.028 0.000 0.988 146 E CA 1.143 57.557 56.400 0.024 0.000 0.804 146 E CB 0.185 29.894 29.700 0.016 0.000 0.745 146 E HN 0.168 nan 8.360 nan 0.000 0.458 147 V N 1.145 121.083 119.914 0.041 0.000 2.307 147 V HA -0.240 3.913 4.120 0.055 0.000 0.245 147 V C 2.478 178.608 176.094 0.060 0.000 1.045 147 V CA 1.660 63.985 62.300 0.041 0.000 1.024 147 V CB -0.807 31.044 31.823 0.048 0.000 0.651 147 V HN 0.409 nan 8.190 nan 0.000 0.449 148 A N -0.084 122.785 122.820 0.083 0.000 1.903 148 A HA -0.321 4.032 4.320 0.055 0.000 0.219 148 A C 2.151 179.763 177.584 0.048 0.000 1.191 148 A CA 2.323 54.406 52.037 0.078 0.000 0.638 148 A CB -0.596 18.446 19.000 0.070 0.000 0.823 148 A HN 0.651 nan 8.150 nan 0.000 0.451 149 E N -0.772 119.449 120.200 0.034 0.000 2.110 149 E HA -0.199 4.184 4.350 0.055 0.000 0.193 149 E C 2.343 178.961 176.600 0.030 0.000 0.988 149 E CA 1.178 57.594 56.400 0.026 0.000 0.804 149 E CB -0.177 29.531 29.700 0.014 0.000 0.745 149 E HN 0.570 nan 8.360 nan 0.000 0.458 150 R N 0.155 120.665 120.500 0.018 0.000 2.075 150 R HA -0.039 4.334 4.340 0.055 0.000 0.232 150 R C 2.318 178.613 176.300 -0.008 0.000 1.126 150 R CA 1.283 57.378 56.100 -0.009 0.000 0.963 150 R CB -0.182 30.096 30.300 -0.036 0.000 0.858 150 R HN 0.206 nan 8.270 nan 0.000 0.435 151 M N -0.014 119.598 119.600 0.020 0.000 2.374 151 M HA -0.072 4.441 4.480 0.055 0.000 0.264 151 M C 1.323 177.651 176.300 0.046 0.000 1.067 151 M CA 1.490 56.812 55.300 0.036 0.000 1.103 151 M CB 0.090 32.740 32.600 0.084 0.000 1.402 151 M HN 0.183 nan 8.290 nan 0.000 0.444 152 T N -2.990 111.594 114.554 0.050 0.000 3.200 152 T HA 0.561 4.944 4.350 0.055 0.000 0.284 152 T C 0.399 175.149 174.700 0.082 0.000 1.009 152 T CA -0.405 61.730 62.100 0.058 0.000 0.907 152 T CB -0.034 68.856 68.868 0.038 0.000 1.120 152 T HN 0.168 nan 8.240 nan 0.000 0.534 153 A N 2.156 125.043 122.820 0.111 0.000 2.425 153 A HA 0.603 4.956 4.320 0.055 0.000 0.242 153 A C 0.483 178.214 177.584 0.245 0.000 1.077 153 A CA -0.478 51.664 52.037 0.176 0.000 0.781 153 A CB 0.372 19.509 19.000 0.228 0.000 1.020 153 A HN 0.431 nan 8.150 nan 0.000 0.494 154 R N 0.983 121.570 120.500 0.146 0.000 2.643 154 R HA 0.435 4.808 4.340 0.055 0.000 0.272 154 R C -2.736 173.416 176.300 -0.247 0.000 0.995 154 R CA -2.038 54.075 56.100 0.023 0.000 1.032 154 R CB 0.316 30.607 30.300 -0.015 0.000 1.126 154 R HN 0.432 nan 8.270 nan 0.000 0.505 155 P HA -0.006 nan 4.420 nan 0.000 0.269 155 P C -0.522 176.526 177.300 -0.420 0.000 1.217 155 P CA 0.232 62.704 63.100 -1.046 0.000 0.783 155 P CB 0.348 31.674 31.700 -0.624 0.000 0.898 156 K N -2.562 117.673 120.400 -0.275 0.000 3.281 156 K HA -0.119 4.234 4.320 0.055 0.000 0.295 156 K C -0.045 176.546 176.600 -0.015 0.000 1.233 156 K CA 1.108 57.349 56.287 -0.076 0.000 0.866 156 K CB -2.456 29.997 32.500 -0.078 0.000 1.265 156 K HN 0.765 nan 8.250 nan 0.000 0.482 157 T N -4.045 110.527 114.554 0.029 0.000 2.908 157 T HA 0.486 4.869 4.350 0.055 0.000 0.290 157 T C -2.046 172.730 174.700 0.126 0.000 1.034 157 T CA -2.054 60.086 62.100 0.066 0.000 1.010 157 T CB 2.216 71.116 68.868 0.053 0.000 1.068 157 T HN -0.346 nan 8.240 nan 0.000 0.481 158 P HA -0.111 nan 4.420 nan 0.000 0.216 158 P C 1.564 178.919 177.300 0.091 0.000 1.157 158 P CA 1.739 64.890 63.100 0.086 0.000 0.880 158 P CB -0.241 31.489 31.700 0.050 0.000 0.791 159 A N -2.687 120.183 122.820 0.085 0.000 2.119 159 A HA -0.100 4.253 4.320 0.055 0.000 0.216 159 A C 0.889 178.511 177.584 0.063 0.000 1.152 159 A CA 0.097 52.169 52.037 0.057 0.000 0.708 159 A CB -1.351 17.677 19.000 0.047 0.000 0.805 159 A HN 0.171 nan 8.150 nan 0.000 0.460 160 Y N 0.540 120.835 120.300 -0.008 0.000 2.526 160 Y HA 0.403 4.973 4.550 0.034 0.000 0.330 160 Y C 0.829 176.640 175.900 -0.149 0.000 1.156 160 Y CA 0.770 58.853 58.100 -0.028 0.000 1.419 160 Y CB 0.213 38.707 38.460 0.057 0.000 1.250 160 Y HN 0.293 nan 8.280 nan 0.000 0.540 161 G N 2.761 111.053 108.800 -0.846 0.000 2.450 161 G HA2 0.136 4.129 3.960 0.055 0.000 0.273 161 G HA3 0.136 4.129 3.960 0.055 0.000 0.273 161 G C -0.185 174.033 174.900 -1.137 0.000 1.221 161 G CA -0.174 44.177 45.100 -1.248 0.000 0.900 161 G HN 0.481 nan 8.290 nan 0.000 0.483 162 V N 0.469 119.845 119.914 -0.898 0.000 2.287 162 V HA -0.120 4.033 4.120 0.055 0.000 0.248 162 V C 2.833 178.758 176.094 -0.283 0.000 1.053 162 V CA 2.372 64.388 62.300 -0.474 0.000 1.027 162 V CB -0.658 31.024 31.823 -0.235 0.000 0.646 162 V HN 0.512 nan 8.190 nan 0.000 0.447 163 L N 0.221 121.285 121.223 -0.265 0.000 2.046 163 L HA -0.148 4.225 4.340 0.055 0.000 0.208 163 L C 2.484 179.265 176.870 -0.150 0.000 1.077 163 L CA 2.547 57.283 54.840 -0.173 0.000 0.747 163 L CB -1.098 40.877 42.059 -0.140 0.000 0.896 163 L HN 0.406 nan 8.230 nan 0.000 0.432 164 T N -0.128 114.286 114.554 -0.232 0.000 2.665 164 T HA -0.241 4.142 4.350 0.055 0.000 0.268 164 T C 1.959 176.595 174.700 -0.106 0.000 1.035 164 T CA 2.133 64.122 62.100 -0.184 0.000 1.151 164 T CB -0.476 68.181 68.868 -0.352 0.000 0.862 164 T HN 0.323 nan 8.240 nan 0.000 0.438 165 L N 0.280 121.397 121.223 -0.177 0.000 2.156 165 L HA 0.033 4.406 4.340 0.055 0.000 0.208 165 L C 2.805 179.829 176.870 0.257 0.000 1.095 165 L CA 0.757 55.602 54.840 0.007 0.000 0.770 165 L CB -0.320 41.664 42.059 -0.126 0.000 0.914 165 L HN 0.090 nan 8.230 nan 0.000 0.439 166 R N 0.235 120.839 120.500 0.172 0.000 2.073 166 R HA -0.131 4.242 4.340 0.055 0.000 0.234 166 R C 1.990 178.373 176.300 0.140 0.000 1.134 166 R CA 1.925 58.026 56.100 0.002 0.000 0.952 166 R CB -0.977 29.190 30.300 -0.222 0.000 0.850 166 R HN 0.109 nan 8.270 nan 0.000 0.433 167 V N 0.925 120.894 119.914 0.091 0.000 2.307 167 V HA -0.152 4.001 4.120 0.055 0.000 0.245 167 V C 2.402 178.587 176.094 0.151 0.000 1.045 167 V CA 1.892 64.262 62.300 0.116 0.000 1.024 167 V CB -0.995 30.870 31.823 0.070 0.000 0.651 167 V HN 0.553 nan 8.190 nan 0.000 0.449 168 A N -0.262 122.643 122.820 0.141 0.000 1.902 168 A HA -0.315 4.038 4.320 0.055 0.000 0.217 168 A C 2.106 179.778 177.584 0.147 0.000 1.181 168 A CA 2.328 54.448 52.037 0.138 0.000 0.623 168 A CB -0.909 18.178 19.000 0.146 0.000 0.818 168 A HN 0.769 nan 8.150 nan 0.000 0.443 169 H N -0.701 118.423 119.070 0.089 0.000 2.353 169 H HA -0.187 4.391 4.556 0.038 0.000 0.298 169 H C 1.823 177.109 175.328 -0.071 0.000 1.103 169 H CA 2.384 58.438 56.048 0.010 0.000 1.293 169 H CB -0.215 29.590 29.762 0.071 0.000 1.372 169 H HN 0.636 nan 8.280 nan 0.000 0.501 170 H N -1.067 117.986 119.070 -0.028 0.000 2.562 170 H HA 0.516 5.114 4.556 0.069 0.000 0.267 170 H C 0.289 175.589 175.328 -0.047 0.000 0.959 170 H CA 0.738 56.722 56.048 -0.106 0.000 1.204 170 H CB 0.456 30.206 29.762 -0.019 0.000 1.430 170 H HN 0.423 nan 8.280 nan 0.000 0.545 171 A N 0.759 123.642 122.820 0.105 0.000 2.605 171 A HA 0.428 4.781 4.320 0.055 0.000 0.294 171 A C -0.506 177.118 177.584 0.066 0.000 1.062 171 A CA -0.566 51.520 52.037 0.083 0.000 0.682 171 A CB 0.870 19.926 19.000 0.093 0.000 1.278 171 A HN 0.012 nan 8.150 nan 0.000 0.410 172 V N -0.763 119.181 119.914 0.050 0.000 2.775 172 V HA 0.829 4.982 4.120 0.055 0.000 0.299 172 V C 0.378 176.495 176.094 0.037 0.000 1.062 172 V CA 0.131 62.457 62.300 0.043 0.000 1.063 172 V CB 0.963 32.806 31.823 0.032 0.000 0.994 172 V HN 2.197 nan 8.190 nan 0.000 0.483 173 A N 3.348 126.188 122.820 0.034 0.000 2.374 173 A HA 0.814 5.167 4.320 0.055 0.000 0.305 173 A C -0.506 177.082 177.584 0.006 0.000 1.053 173 A CA -0.732 51.317 52.037 0.020 0.000 0.726 173 A CB 1.293 20.317 19.000 0.040 0.000 1.229 173 A HN 0.958 nan 8.150 nan 0.000 0.431 174 E N 1.003 121.189 120.200 -0.023 0.000 2.256 174 E HA 0.392 4.775 4.350 0.055 0.000 0.268 174 E C -0.814 175.763 176.600 -0.038 0.000 0.877 174 E CA -0.694 55.694 56.400 -0.021 0.000 0.757 174 E CB 2.629 32.316 29.700 -0.022 0.000 1.183 174 E HN 0.598 nan 8.360 nan 0.000 0.418 175 R N 4.125 124.617 120.500 -0.012 0.000 2.198 175 R HA 0.256 4.629 4.340 0.055 0.000 0.339 175 R C 0.201 176.515 176.300 0.024 0.000 1.020 175 R CA -0.053 56.044 56.100 -0.005 0.000 0.864 175 R CB 0.317 30.621 30.300 0.005 0.000 1.105 175 R HN 0.643 nan 8.270 nan 0.000 0.463 176 L N 4.291 125.540 121.223 0.045 0.000 2.354 176 L HA 0.330 4.703 4.340 0.055 0.000 0.212 176 L C -0.067 176.944 176.870 0.234 0.000 1.091 176 L CA 0.267 55.166 54.840 0.098 0.000 0.828 176 L CB 0.235 42.333 42.059 0.066 0.000 0.973 176 L HN 0.490 nan 8.230 nan 0.000 0.461 177 F N -0.617 119.340 119.950 0.011 0.000 2.690 177 F HA 0.337 4.896 4.527 0.054 0.000 0.311 177 F C -1.735 174.105 175.800 0.066 0.000 1.111 177 F CA -1.226 56.798 58.000 0.039 0.000 1.003 177 F CB 1.492 40.512 39.000 0.033 0.000 1.283 177 F HN -0.237 nan 8.300 nan 0.000 0.442 178 D N 4.561 124.708 120.400 -0.423 0.000 2.192 178 D HA 0.594 5.267 4.640 0.055 0.000 0.246 178 D C -1.158 175.069 176.300 -0.121 0.000 1.042 178 D CA -0.077 53.866 54.000 -0.096 0.000 0.847 178 D CB 2.294 43.108 40.800 0.024 0.000 1.186 178 D HN 0.279 nan 8.370 nan 0.000 0.461 179 L N 3.750 125.042 121.223 0.115 0.000 2.333 179 L HA 0.393 4.766 4.340 0.055 0.000 0.280 179 L C -2.212 174.459 176.870 -0.332 0.000 1.004 179 L CA -1.664 53.111 54.840 -0.110 0.000 0.820 179 L CB 1.746 43.711 42.059 -0.157 0.000 1.247 179 L HN 0.103 nan 8.230 nan 0.000 0.416 180 P HA 0.236 nan 4.420 nan 0.000 0.274 180 P C -2.331 174.619 177.300 -0.584 0.000 1.246 180 P CA -1.582 60.605 63.100 -1.522 0.000 0.795 180 P CB 0.422 31.407 31.700 -1.190 0.000 1.006 181 P HA -0.136 nan 4.420 nan 0.000 0.218 181 P C 1.628 178.957 177.300 0.047 0.000 1.148 181 P CA 2.010 65.060 63.100 -0.084 0.000 0.822 181 P CB -0.596 31.036 31.700 -0.113 0.000 0.784 182 G N -0.051 108.709 108.800 -0.067 0.000 2.535 182 G HA2 -0.194 3.799 3.960 0.055 0.000 0.218 182 G HA3 -0.194 3.799 3.960 0.055 0.000 0.218 182 G C 1.465 176.372 174.900 0.011 0.000 1.122 182 G CA 0.645 45.747 45.100 0.002 0.000 0.769 182 G HN 0.342 nan 8.290 nan 0.000 0.549 183 A N -0.545 122.229 122.820 -0.078 0.000 2.209 183 A HA 0.465 4.818 4.320 0.055 0.000 0.212 183 A C 0.295 177.615 177.584 -0.441 0.000 1.158 183 A CA 0.209 52.102 52.037 -0.239 0.000 0.742 183 A CB -0.168 18.523 19.000 -0.515 0.000 0.790 183 A HN 0.235 nan 8.150 nan 0.000 0.472 184 F N -2.781 117.218 119.950 0.082 0.000 2.577 184 F HA 0.628 5.188 4.527 0.054 0.000 0.318 184 F C -0.576 175.330 175.800 0.177 0.000 1.065 184 F CA -1.307 56.761 58.000 0.113 0.000 0.929 184 F CB 1.536 40.551 39.000 0.025 0.000 1.237 184 F HN 0.017 nan 8.300 nan 0.000 0.468 185 F N 4.706 124.828 119.950 0.286 0.000 2.518 185 F HA 0.596 5.156 4.527 0.055 0.000 0.323 185 F C -2.573 173.363 175.800 0.227 0.000 1.129 185 F CA -2.742 55.390 58.000 0.219 0.000 0.920 185 F CB 1.753 40.867 39.000 0.189 0.000 1.160 185 F HN 0.136 nan 8.300 nan 0.000 0.440 186 P HA 0.175 nan 4.420 nan 0.000 0.272 186 P C -2.858 174.286 177.300 -0.260 0.000 1.230 186 P CA -1.423 61.154 63.100 -0.872 0.000 0.788 186 P CB 0.212 31.518 31.700 -0.656 0.000 0.949 187 P HA 0.189 nan 4.420 nan 0.000 0.276 187 P C -2.203 175.038 177.300 -0.099 0.000 1.235 187 P CA -1.419 61.670 63.100 -0.018 0.000 0.772 187 P CB -0.575 31.131 31.700 0.010 0.000 0.871 188 P HA 0.184 nan 4.420 nan 0.000 0.277 188 P C 0.546 177.769 177.300 -0.127 0.000 1.276 188 P CA -0.218 62.766 63.100 -0.192 0.000 0.788 188 P CB 1.208 32.724 31.700 -0.307 0.000 1.114 189 K N -0.739 119.582 120.400 -0.132 0.000 2.400 189 K HA 0.129 4.482 4.320 0.055 0.000 0.194 189 K C 0.744 177.330 176.600 -0.022 0.000 1.033 189 K CA 0.492 56.735 56.287 -0.073 0.000 1.021 189 K CB -0.026 32.425 32.500 -0.082 0.000 0.808 189 K HN 0.366 nan 8.250 nan 0.000 0.505 190 V N -2.696 117.198 119.914 -0.033 0.000 3.046 190 V HA 0.459 4.612 4.120 0.055 0.000 0.316 190 V C -0.674 175.491 176.094 0.118 0.000 1.104 190 V CA -1.438 60.904 62.300 0.071 0.000 1.006 190 V CB 0.973 32.818 31.823 0.035 0.000 1.058 190 V HN 0.013 nan 8.190 nan 0.000 0.440 191 W N 1.187 122.481 121.300 -0.011 0.000 2.137 191 W HA 0.589 5.282 4.660 0.055 0.000 0.344 191 W C 0.802 177.336 176.519 0.024 0.000 1.286 191 W CA 0.569 57.929 57.345 0.025 0.000 1.240 191 W CB 0.517 29.979 29.460 0.003 0.000 1.141 191 W HN 0.764 nan 8.180 nan 0.000 0.579 192 S N 0.448 116.327 115.700 0.297 0.000 2.739 192 S HA 0.762 5.265 4.470 0.055 0.000 0.306 192 S C -0.806 173.939 174.600 0.241 0.000 1.115 192 S CA -0.831 57.510 58.200 0.234 0.000 0.985 192 S CB 1.725 65.092 63.200 0.278 0.000 1.133 192 S HN 0.296 nan 8.310 nan 0.000 0.541 193 S N 0.875 116.687 115.700 0.186 0.000 2.549 193 S HA 0.519 5.021 4.470 0.055 0.000 0.280 193 S C -1.504 173.169 174.600 0.122 0.000 1.109 193 S CA -0.622 57.665 58.200 0.144 0.000 0.905 193 S CB 1.510 64.767 63.200 0.095 0.000 1.081 193 S HN 0.526 nan 8.310 nan 0.000 0.477 194 L N 3.453 124.744 121.223 0.113 0.000 2.281 194 L HA 0.635 5.008 4.340 0.055 0.000 0.285 194 L C -1.093 175.730 176.870 -0.078 0.000 1.074 194 L CA 0.050 54.912 54.840 0.037 0.000 0.817 194 L CB 0.430 42.547 42.059 0.096 0.000 1.168 194 L HN 0.453 nan 8.230 nan 0.000 0.434 195 V N 6.106 125.839 119.914 -0.303 0.000 2.555 195 V HA 0.588 4.741 4.120 0.055 0.000 0.302 195 V C -0.192 175.554 176.094 -0.580 0.000 1.038 195 V CA -0.773 61.254 62.300 -0.454 0.000 0.887 195 V CB 1.814 33.267 31.823 -0.617 0.000 0.991 195 V HN 0.801 nan 8.190 nan 0.000 0.434 196 R N 4.415 124.722 120.500 -0.323 0.000 2.439 196 R HA 0.693 5.066 4.340 0.055 0.000 0.310 196 R C -1.718 174.497 176.300 -0.142 0.000 0.955 196 R CA -0.580 55.382 56.100 -0.229 0.000 0.853 196 R CB 1.159 31.390 30.300 -0.114 0.000 1.171 196 R HN 0.717 nan 8.270 nan 0.000 0.449 197 L N 3.742 124.912 121.223 -0.088 0.000 2.307 197 L HA 0.477 4.850 4.340 0.055 0.000 0.284 197 L C -0.447 176.442 176.870 0.032 0.000 1.023 197 L CA -0.802 54.044 54.840 0.010 0.000 0.810 197 L CB 2.252 44.362 42.059 0.086 0.000 1.231 197 L HN 0.672 nan 8.230 nan 0.000 0.423 198 T N 3.122 117.698 114.554 0.036 0.000 2.912 198 T HA 0.317 4.700 4.350 0.055 0.000 0.326 198 T C -2.501 172.232 174.700 0.056 0.000 1.080 198 T CA -1.389 60.738 62.100 0.045 0.000 1.000 198 T CB 1.332 70.217 68.868 0.028 0.000 1.008 198 T HN 0.242 nan 8.240 nan 0.000 0.473 199 P HA 0.078 nan 4.420 nan 0.000 0.265 199 P C 0.830 178.165 177.300 0.058 0.000 1.187 199 P CA 0.067 63.212 63.100 0.076 0.000 0.766 199 P CB 0.421 32.178 31.700 0.096 0.000 0.820 200 T N -0.883 113.698 114.554 0.046 0.000 3.132 200 T HA 0.445 4.828 4.350 0.055 0.000 0.274 200 T C 1.119 175.828 174.700 0.015 0.000 1.011 200 T CA 0.251 62.366 62.100 0.025 0.000 0.899 200 T CB -0.044 68.832 68.868 0.014 0.000 1.089 200 T HN 0.569 nan 8.240 nan 0.000 0.543 201 G N 1.418 110.234 108.800 0.027 0.000 2.391 201 G HA2 0.052 4.045 3.960 0.055 0.000 0.204 201 G HA3 0.052 4.045 3.960 0.055 0.000 0.204 201 G C 0.403 175.320 174.900 0.029 0.000 1.012 201 G CA -0.284 44.833 45.100 0.029 0.000 0.651 201 G HN 1.049 nan 8.290 nan 0.000 0.494 202 A N 1.360 124.160 122.820 -0.033 0.000 2.477 202 A HA 0.684 5.037 4.320 0.055 0.000 0.246 202 A C 0.833 178.482 177.584 0.107 0.000 1.078 202 A CA 0.263 52.252 52.037 -0.079 0.000 0.770 202 A CB 0.150 18.863 19.000 -0.479 0.000 1.011 202 A HN 0.775 nan 8.150 nan 0.000 0.494 203 L N 0.779 122.109 121.223 0.178 0.000 2.642 203 L HA 0.286 4.659 4.340 0.055 0.000 0.229 203 L C 0.660 177.794 176.870 0.439 0.000 1.179 203 L CA -0.986 54.026 54.840 0.287 0.000 0.834 203 L CB 0.137 42.300 42.059 0.174 0.000 1.515 203 L HN 0.709 nan 8.230 nan 0.000 0.512 204 D N 0.271 120.905 120.400 0.388 0.000 2.449 204 D HA -0.041 4.632 4.640 0.055 0.000 0.236 204 D C -0.762 175.684 176.300 0.243 0.000 1.149 204 D CA 0.367 54.561 54.000 0.323 0.000 0.878 204 D CB 0.504 41.409 40.800 0.176 0.000 1.198 204 D HN 0.378 nan 8.370 nan 0.000 0.446 205 D N 3.264 123.765 120.400 0.168 0.000 2.404 205 D HA 0.265 4.938 4.640 0.055 0.000 0.267 205 D C -2.097 174.279 176.300 0.127 0.000 1.194 205 D CA -1.986 52.071 54.000 0.094 0.000 0.910 205 D CB 1.433 42.210 40.800 -0.038 0.000 1.090 205 D HN 0.078 nan 8.370 nan 0.000 0.511 206 P HA -0.041 nan 4.420 nan 0.000 0.216 206 P C 1.412 178.767 177.300 0.093 0.000 1.150 206 P CA 1.067 64.236 63.100 0.115 0.000 0.837 206 P CB 0.344 32.090 31.700 0.077 0.000 0.786 207 G N -0.134 108.700 108.800 0.056 0.000 2.418 207 G HA2 -0.243 3.749 3.960 0.055 0.000 0.217 207 G HA3 -0.243 3.749 3.960 0.055 0.000 0.217 207 G C 1.447 176.345 174.900 -0.003 0.000 1.158 207 G CA 0.495 45.621 45.100 0.043 0.000 0.771 207 G HN 0.222 nan 8.290 nan 0.000 0.545 208 L N -0.511 120.655 121.223 -0.096 0.000 2.056 208 L HA 0.195 4.568 4.340 0.055 0.000 0.207 208 L C 2.351 178.934 176.870 -0.479 0.000 1.078 208 L CA 1.529 56.185 54.840 -0.308 0.000 0.749 208 L CB -0.521 41.241 42.059 -0.496 0.000 0.901 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 F N -0.613 119.267 119.950 -0.118 0.000 2.512 209 F HA 0.048 4.633 4.527 0.097 0.000 0.296 209 F C 2.461 178.236 175.800 -0.043 0.000 1.110 209 F CA 0.537 58.469 58.000 -0.112 0.000 1.446 209 F CB -0.366 38.560 39.000 -0.124 0.000 1.092 209 F HN -0.026 nan 8.300 nan 0.000 0.554 210 R N -0.160 120.406 120.500 0.109 0.000 2.091 210 R HA -0.183 4.190 4.340 0.055 0.000 0.238 210 R C 2.129 178.521 176.300 0.154 0.000 1.136 210 R CA 1.447 57.625 56.100 0.130 0.000 0.959 210 R CB -0.808 29.573 30.300 0.135 0.000 0.856 210 R HN 0.260 nan 8.270 nan 0.000 0.437 211 L N 0.624 121.897 121.223 0.083 0.000 2.027 211 L HA -0.132 4.241 4.340 0.055 0.000 0.206 211 L C 2.114 178.922 176.870 -0.105 0.000 1.074 211 L CA 1.562 56.384 54.840 -0.030 0.000 0.745 211 L CB -0.370 41.636 42.059 -0.088 0.000 0.898 211 L HN -0.110 nan 8.230 nan 0.000 0.433 212 V N -0.022 119.742 119.914 -0.250 0.000 2.295 212 V HA -0.239 3.913 4.120 0.055 0.000 0.246 212 V C 2.670 178.768 176.094 0.006 0.000 1.049 212 V CA 1.856 63.939 62.300 -0.361 0.000 1.024 212 V CB -0.731 30.742 31.823 -0.584 0.000 0.648 212 V HN 0.466 nan 8.190 nan 0.000 0.447 213 E N 0.472 120.709 120.200 0.062 0.000 2.038 213 E HA -0.249 4.134 4.350 0.055 0.000 0.195 213 E C 2.406 179.080 176.600 0.124 0.000 1.000 213 E CA 1.673 58.142 56.400 0.115 0.000 0.803 213 E CB -0.616 29.146 29.700 0.103 0.000 0.750 213 E HN 0.565 nan 8.360 nan 0.000 0.448 214 A N 1.685 124.573 122.820 0.115 0.000 1.917 214 A HA -0.175 4.178 4.320 0.055 0.000 0.219 214 A C 2.471 180.091 177.584 0.060 0.000 1.182 214 A CA 2.450 54.563 52.037 0.126 0.000 0.633 214 A CB -0.723 18.427 19.000 0.249 0.000 0.819 214 A HN 0.294 nan 8.150 nan 0.000 0.448 215 A N -1.567 121.258 122.820 0.007 0.000 1.940 215 A HA -0.035 4.318 4.320 0.055 0.000 0.219 215 A C 1.737 179.182 177.584 -0.231 0.000 1.176 215 A CA 1.623 53.597 52.037 -0.106 0.000 0.631 215 A CB -0.622 18.341 19.000 -0.062 0.000 0.814 215 A HN 0.522 nan 8.150 nan 0.000 0.446 216 F N -0.701 119.262 119.950 0.021 0.000 2.695 216 F HA 0.252 4.801 4.527 0.038 0.000 0.303 216 F C 2.225 178.037 175.800 0.021 0.000 1.091 216 F CA 0.132 58.145 58.000 0.022 0.000 1.300 216 F CB -0.045 38.947 39.000 -0.014 0.000 1.071 216 F HN 0.248 nan 8.300 nan 0.000 0.578 217 G N 0.244 109.129 108.800 0.142 0.000 2.402 217 G HA2 -0.152 3.841 3.960 0.055 0.000 0.216 217 G HA3 -0.152 3.841 3.960 0.055 0.000 0.216 217 G C 0.715 175.661 174.900 0.077 0.000 1.162 217 G CA 0.196 45.357 45.100 0.101 0.000 0.777 217 G HN 0.165 nan 8.290 nan 0.000 0.539 218 K N 0.800 121.234 120.400 0.057 0.000 2.357 218 K HA 0.355 4.708 4.320 0.055 0.000 0.251 218 K C 0.903 177.524 176.600 0.036 0.000 1.069 218 K CA -0.323 55.988 56.287 0.041 0.000 0.994 218 K CB 1.285 33.802 32.500 0.029 0.000 1.411 218 K HN 0.086 nan 8.250 nan 0.000 0.450 219 R N 0.860 121.393 120.500 0.055 0.000 2.189 219 R HA -0.024 4.349 4.340 0.055 0.000 0.218 219 R C 1.271 177.596 176.300 0.042 0.000 1.074 219 R CA 0.945 57.085 56.100 0.067 0.000 0.991 219 R CB 0.073 30.428 30.300 0.092 0.000 0.883 219 R HN 0.278 nan 8.270 nan 0.000 0.457 220 R N 0.407 120.924 120.500 0.030 0.000 2.310 220 R HA 0.103 4.476 4.340 0.055 0.000 0.202 220 R C 0.006 176.312 176.300 0.009 0.000 0.933 220 R CA 0.354 56.467 56.100 0.020 0.000 1.054 220 R CB 0.297 30.608 30.300 0.019 0.000 0.985 220 R HN -0.040 nan 8.270 nan 0.000 0.489 221 K N 1.234 121.636 120.400 0.003 0.000 2.123 221 K HA 0.173 4.526 4.320 0.055 0.000 0.248 221 K C 0.406 176.991 176.600 -0.024 0.000 0.969 221 K CA -0.303 55.979 56.287 -0.008 0.000 0.882 221 K CB 1.534 34.030 32.500 -0.005 0.000 1.080 221 K HN -0.024 nan 8.250 nan 0.000 0.441 222 T N -1.253 113.284 114.554 -0.028 0.000 2.802 222 T HA 0.034 4.417 4.350 0.055 0.000 0.305 222 T C 1.480 176.143 174.700 -0.063 0.000 1.053 222 T CA -0.611 61.462 62.100 -0.044 0.000 1.058 222 T CB 0.470 69.314 68.868 -0.039 0.000 0.988 222 T HN 0.390 nan 8.240 nan 0.000 0.539 223 L N 1.391 122.561 121.223 -0.089 0.000 2.013 223 L HA -0.039 4.334 4.340 0.055 0.000 0.212 223 L C 2.293 179.112 176.870 -0.086 0.000 1.073 223 L CA 1.765 56.538 54.840 -0.112 0.000 0.753 223 L CB -1.421 40.550 42.059 -0.147 0.000 0.890 223 L HN 0.801 nan 8.230 nan 0.000 0.432 224 L N 0.114 121.295 121.223 -0.070 0.000 1.990 224 L HA -0.272 4.100 4.340 0.055 0.000 0.213 224 L C 2.258 179.114 176.870 -0.023 0.000 1.072 224 L CA 2.086 56.897 54.840 -0.048 0.000 0.755 224 L CB -1.155 40.881 42.059 -0.038 0.000 0.889 224 L HN 0.416 nan 8.230 nan 0.000 0.432 225 N N 0.001 118.689 118.700 -0.020 0.000 2.188 225 N HA -0.099 4.674 4.740 0.055 0.000 0.184 225 N C 1.819 177.332 175.510 0.006 0.000 1.018 225 N CA 1.463 54.511 53.050 -0.003 0.000 0.858 225 N CB -0.533 37.950 38.487 -0.005 0.000 0.989 225 N HN 0.552 nan 8.380 nan 0.000 0.426 226 A N 1.558 124.372 122.820 -0.009 0.000 1.877 226 A HA -0.067 4.286 4.320 0.055 0.000 0.216 226 A C 2.368 179.973 177.584 0.034 0.000 1.186 226 A CA 0.986 53.025 52.037 0.002 0.000 0.620 226 A CB -0.771 18.211 19.000 -0.030 0.000 0.822 226 A HN 0.198 nan 8.150 nan 0.000 0.443 227 L N -0.944 120.288 121.223 0.015 0.000 2.056 227 L HA -0.172 4.201 4.340 0.055 0.000 0.207 227 L C 3.126 180.106 176.870 0.184 0.000 1.078 227 L CA 1.024 55.906 54.840 0.070 0.000 0.749 227 L CB -0.697 41.297 42.059 -0.108 0.000 0.901 227 L HN 0.457 nan 8.230 nan 0.000 0.433 228 A N 0.355 123.234 122.820 0.098 0.000 1.877 228 A HA -0.187 4.166 4.320 0.055 0.000 0.216 228 A C 2.509 180.139 177.584 0.078 0.000 1.186 228 A CA 1.806 53.897 52.037 0.090 0.000 0.620 228 A CB -0.733 18.295 19.000 0.047 0.000 0.822 228 A HN 0.397 nan 8.150 nan 0.000 0.443 229 A N -0.633 122.224 122.820 0.062 0.000 2.070 229 A HA 0.255 4.608 4.320 0.055 0.000 0.220 229 A C 2.127 179.745 177.584 0.058 0.000 1.159 229 A CA 1.696 53.761 52.037 0.048 0.000 0.656 229 A CB -0.622 18.400 19.000 0.037 0.000 0.800 229 A HN 1.105 nan 8.150 nan 0.000 0.453 230 A N -2.035 120.844 122.820 0.099 0.000 2.275 230 A HA 0.447 4.800 4.320 0.055 0.000 0.212 230 A C 1.615 179.226 177.584 0.045 0.000 1.201 230 A CA 1.061 53.162 52.037 0.106 0.000 0.843 230 A CB -0.696 18.418 19.000 0.190 0.000 0.873 230 A HN 1.769 nan 8.150 nan 0.000 0.492 231 G N -2.152 106.668 108.800 0.034 0.000 2.176 231 G HA2 -0.256 3.737 3.960 0.055 0.000 0.232 231 G HA3 -0.256 3.737 3.960 0.055 0.000 0.232 231 G C -0.074 174.749 174.900 -0.127 0.000 0.986 231 G CA -0.000 45.062 45.100 -0.063 0.000 0.643 231 G HN 0.394 nan 8.290 nan 0.000 0.522 232 Y N 1.333 121.635 120.300 0.003 0.000 2.377 232 Y HA 0.441 5.031 4.550 0.067 0.000 0.330 232 Y C -1.653 174.247 175.900 -0.001 0.000 1.108 232 Y CA -1.802 56.300 58.100 0.002 0.000 1.308 232 Y CB 0.678 39.140 38.460 0.004 0.000 1.216 232 Y HN -0.023 nan 8.280 nan 0.000 0.518 233 P HA -0.033 nan 4.420 nan 0.000 0.261 233 P C 0.543 177.885 177.300 0.069 0.000 1.203 233 P CA 0.042 63.183 63.100 0.067 0.000 0.767 233 P CB 0.743 32.472 31.700 0.048 0.000 0.785 234 K N 4.258 124.687 120.400 0.048 0.000 2.044 234 K HA -0.262 4.091 4.320 0.055 0.000 0.210 234 K C 1.761 178.374 176.600 0.021 0.000 1.049 234 K CA 1.956 58.263 56.287 0.033 0.000 0.927 234 K CB -0.500 32.013 32.500 0.022 0.000 0.713 234 K HN 0.412 nan 8.250 nan 0.000 0.443 235 A N 1.470 124.301 122.820 0.018 0.000 1.940 235 A HA -0.159 4.194 4.320 0.055 0.000 0.219 235 A C 2.092 179.682 177.584 0.010 0.000 1.176 235 A CA 1.335 53.378 52.037 0.010 0.000 0.631 235 A CB -0.453 18.552 19.000 0.008 0.000 0.814 235 A HN 0.260 nan 8.150 nan 0.000 0.446 236 R N -0.427 120.086 120.500 0.022 0.000 2.092 236 R HA -0.057 4.316 4.340 0.055 0.000 0.231 236 R C 2.136 178.443 176.300 0.012 0.000 1.119 236 R CA 1.414 57.528 56.100 0.023 0.000 0.970 236 R CB -1.212 29.114 30.300 0.043 0.000 0.864 236 R HN 0.460 nan 8.270 nan 0.000 0.440 237 V N 1.343 121.266 119.914 0.015 0.000 2.295 237 V HA -0.219 3.934 4.120 0.055 0.000 0.246 237 V C 2.153 178.228 176.094 -0.032 0.000 1.049 237 V CA 1.763 64.052 62.300 -0.018 0.000 1.024 237 V CB -0.519 31.291 31.823 -0.021 0.000 0.648 237 V HN 0.330 nan 8.190 nan 0.000 0.447 238 E N -0.004 120.184 120.200 -0.020 0.000 2.097 238 E HA -0.313 4.070 4.350 0.055 0.000 0.196 238 E C 2.255 178.838 176.600 -0.027 0.000 1.000 238 E CA 1.717 58.102 56.400 -0.025 0.000 0.804 238 E CB -0.154 29.537 29.700 -0.016 0.000 0.740 238 E HN 0.601 nan 8.360 nan 0.000 0.454 239 E N 0.761 120.949 120.200 -0.019 0.000 2.072 239 E HA -0.105 4.278 4.350 0.055 0.000 0.191 239 E C 1.830 178.414 176.600 -0.027 0.000 0.985 239 E CA 1.345 57.733 56.400 -0.019 0.000 0.801 239 E CB -0.243 29.451 29.700 -0.010 0.000 0.750 239 E HN 0.221 nan 8.360 nan 0.000 0.452 240 A N 0.527 123.328 122.820 -0.031 0.000 1.933 240 A HA -0.104 4.249 4.320 0.055 0.000 0.218 240 A C 2.329 179.878 177.584 -0.059 0.000 1.175 240 A CA 1.386 53.398 52.037 -0.041 0.000 0.628 240 A CB -0.692 18.281 19.000 -0.045 0.000 0.814 240 A HN 0.341 nan 8.150 nan 0.000 0.444 241 L N -1.002 120.180 121.223 -0.067 0.000 2.027 241 L HA -0.157 4.216 4.340 0.055 0.000 0.206 241 L C 2.833 179.665 176.870 -0.064 0.000 1.074 241 L CA 1.495 56.286 54.840 -0.080 0.000 0.745 241 L CB -0.533 41.476 42.059 -0.084 0.000 0.898 241 L HN 0.438 nan 8.230 nan 0.000 0.433 242 R N 0.960 121.431 120.500 -0.049 0.000 2.091 242 R HA -0.206 4.167 4.340 0.055 0.000 0.238 242 R C 2.150 178.427 176.300 -0.038 0.000 1.136 242 R CA 1.858 57.935 56.100 -0.039 0.000 0.959 242 R CB -0.355 29.927 30.300 -0.030 0.000 0.856 242 R HN 0.346 nan 8.270 nan 0.000 0.437 243 A N 1.213 124.011 122.820 -0.036 0.000 1.972 243 A HA -0.063 4.290 4.320 0.055 0.000 0.219 243 A C 2.243 179.804 177.584 -0.038 0.000 1.169 243 A CA 1.024 53.041 52.037 -0.032 0.000 0.635 243 A CB -0.366 18.618 19.000 -0.028 0.000 0.810 243 A HN 0.369 nan 8.150 nan 0.000 0.446 244 L N -0.921 120.272 121.223 -0.050 0.000 2.599 244 L HA 0.132 4.505 4.340 0.055 0.000 0.230 244 L C 1.629 178.465 176.870 -0.056 0.000 1.141 244 L CA 0.465 55.270 54.840 -0.058 0.000 0.877 244 L CB -0.588 41.422 42.059 -0.081 0.000 1.009 244 L HN 0.587 nan 8.230 nan 0.000 0.447 245 G N 0.904 109.675 108.800 -0.048 0.000 2.179 245 G HA2 -0.289 3.704 3.960 0.055 0.000 0.257 245 G HA3 -0.289 3.704 3.960 0.055 0.000 0.257 245 G C 0.150 175.019 174.900 -0.051 0.000 1.010 245 G CA 0.047 45.121 45.100 -0.044 0.000 0.736 245 G HN 0.284 nan 8.290 nan 0.000 0.513 246 L N 1.219 122.404 121.223 -0.063 0.000 2.357 246 L HA 0.474 4.847 4.340 0.055 0.000 0.273 246 L C -1.278 175.556 176.870 -0.061 0.000 1.080 246 L CA -2.278 52.520 54.840 -0.071 0.000 0.803 246 L CB 0.961 42.961 42.059 -0.098 0.000 1.174 246 L HN -0.045 nan 8.230 nan 0.000 0.443 247 P HA 0.107 nan 4.420 nan 0.000 0.271 247 P C -2.177 175.093 177.300 -0.051 0.000 1.218 247 P CA -1.333 61.738 63.100 -0.048 0.000 0.780 247 P CB 0.134 31.808 31.700 -0.043 0.000 0.901 248 P HA -0.130 nan 4.420 nan 0.000 0.217 248 P C 0.770 178.043 177.300 -0.044 0.000 1.148 248 P CA 1.649 64.725 63.100 -0.040 0.000 0.834 248 P CB 0.171 31.853 31.700 -0.031 0.000 0.783 249 R N -0.593 119.882 120.500 -0.042 0.000 2.507 249 R HA 0.237 4.610 4.340 0.055 0.000 0.298 249 R C 0.354 176.625 176.300 -0.048 0.000 0.999 249 R CA -0.470 55.606 56.100 -0.040 0.000 1.082 249 R CB 0.197 30.479 30.300 -0.030 0.000 1.246 249 R HN 0.042 nan 8.270 nan 0.000 0.553 250 V N 1.943 121.820 119.914 -0.062 0.000 2.814 250 V HA -0.072 4.081 4.120 0.055 0.000 0.307 250 V C 0.391 176.436 176.094 -0.083 0.000 1.089 250 V CA 0.646 62.901 62.300 -0.075 0.000 1.212 250 V CB 0.367 32.132 31.823 -0.097 0.000 0.912 250 V HN 0.300 nan 8.190 nan 0.000 0.497 251 R N 4.231 124.685 120.500 -0.075 0.000 2.643 251 R HA 0.616 4.989 4.340 0.055 0.000 0.272 251 R C 1.245 177.480 176.300 -0.109 0.000 0.995 251 R CA -0.151 55.901 56.100 -0.080 0.000 1.032 251 R CB 1.176 31.452 30.300 -0.039 0.000 1.126 251 R HN 0.828 nan 8.270 nan 0.000 0.505 252 A N 1.757 124.466 122.820 -0.186 0.000 1.908 252 A HA -0.209 4.144 4.320 0.055 0.000 0.218 252 A C 1.656 179.247 177.584 0.012 0.000 1.181 252 A CA 1.852 53.706 52.037 -0.304 0.000 0.627 252 A CB -0.505 17.898 19.000 -0.995 0.000 0.818 252 A HN 0.871 nan 8.150 nan 0.000 0.445 253 E N 0.516 120.823 120.200 0.179 0.000 2.472 253 E HA -0.182 4.201 4.350 0.055 0.000 0.200 253 E C 1.004 177.710 176.600 0.176 0.000 1.046 253 E CA 1.234 57.950 56.400 0.527 0.000 0.871 253 E CB -0.416 29.556 29.700 0.454 0.000 0.806 253 E HN 0.794 nan 8.360 nan 0.000 0.533 254 E N 0.192 120.425 120.200 0.055 0.000 2.442 254 E HA 0.092 4.475 4.350 0.055 0.000 0.195 254 E C -0.180 176.373 176.600 -0.078 0.000 1.030 254 E CA -0.132 56.236 56.400 -0.054 0.000 0.869 254 E CB 0.271 29.931 29.700 -0.067 0.000 0.857 254 E HN 0.113 nan 8.360 nan 0.000 0.505 255 L N 2.535 123.742 121.223 -0.027 0.000 2.289 255 L HA 0.132 4.505 4.340 0.055 0.000 0.285 255 L C 0.164 177.136 176.870 0.170 0.000 1.049 255 L CA -0.520 54.252 54.840 -0.114 0.000 0.804 255 L CB 1.026 42.701 42.059 -0.640 0.000 1.195 255 L HN -0.020 nan 8.230 nan 0.000 0.428 256 D N 1.825 122.291 120.400 0.111 0.000 2.447 256 D HA 0.052 4.725 4.640 0.055 0.000 0.265 256 D C 1.098 177.591 176.300 0.323 0.000 1.250 256 D CA -0.527 53.619 54.000 0.243 0.000 1.046 256 D CB 0.449 41.319 40.800 0.117 0.000 1.095 256 D HN 0.301 nan 8.370 nan 0.000 0.555 257 L N -0.345 121.052 121.223 0.291 0.000 2.042 257 L HA -0.146 4.227 4.340 0.055 0.000 0.210 257 L C 1.949 178.928 176.870 0.181 0.000 1.076 257 L CA 1.850 56.840 54.840 0.250 0.000 0.749 257 L CB -0.725 41.446 42.059 0.186 0.000 0.893 257 L HN 0.354 nan 8.230 nan 0.000 0.432 258 E N -0.020 120.253 120.200 0.121 0.000 2.106 258 E HA -0.153 4.230 4.350 0.055 0.000 0.192 258 E C 2.210 178.836 176.600 0.044 0.000 0.984 258 E CA 1.217 57.661 56.400 0.073 0.000 0.806 258 E CB -0.416 29.313 29.700 0.048 0.000 0.750 258 E HN 0.658 nan 8.360 nan 0.000 0.458 259 A N 0.440 123.272 122.820 0.021 0.000 1.902 259 A HA -0.147 4.206 4.320 0.055 0.000 0.217 259 A C 2.020 179.529 177.584 -0.124 0.000 1.181 259 A CA 1.025 53.014 52.037 -0.079 0.000 0.623 259 A CB -0.748 18.164 19.000 -0.148 0.000 0.818 259 A HN 0.146 nan 8.150 nan 0.000 0.443 260 F N -0.043 119.897 119.950 -0.016 0.000 2.146 260 F HA -0.097 4.423 4.527 -0.012 0.000 0.298 260 F C 2.550 178.301 175.800 -0.082 0.000 1.096 260 F CA 1.633 59.596 58.000 -0.060 0.000 1.275 260 F CB -0.291 38.665 39.000 -0.074 0.000 1.008 260 F HN 0.113 nan 8.300 nan 0.000 0.480 261 R N -0.180 120.387 120.500 0.113 0.000 2.081 261 R HA -0.138 4.235 4.340 0.055 0.000 0.235 261 R C 2.297 178.610 176.300 0.021 0.000 1.131 261 R CA 1.453 57.581 56.100 0.048 0.000 0.960 261 R CB -0.322 30.010 30.300 0.053 0.000 0.856 261 R HN 0.257 nan 8.270 nan 0.000 0.436 262 R N 0.220 120.723 120.500 0.005 0.000 2.075 262 R HA -0.099 4.274 4.340 0.055 0.000 0.232 262 R C 2.289 178.570 176.300 -0.032 0.000 1.126 262 R CA 0.907 56.998 56.100 -0.016 0.000 0.963 262 R CB -0.456 29.827 30.300 -0.029 0.000 0.858 262 R HN 0.111 nan 8.270 nan 0.000 0.435 263 L N 1.554 122.742 121.223 -0.057 0.000 2.012 263 L HA -0.189 4.184 4.340 0.055 0.000 0.210 263 L C 2.470 179.316 176.870 -0.039 0.000 1.073 263 L CA 1.792 56.586 54.840 -0.077 0.000 0.748 263 L CB -0.530 41.443 42.059 -0.145 0.000 0.891 263 L HN 0.025 nan 8.230 nan 0.000 0.431 264 R N 0.250 120.745 120.500 -0.008 0.000 2.073 264 R HA -0.198 4.175 4.340 0.055 0.000 0.234 264 R C 2.121 178.429 176.300 0.013 0.000 1.134 264 R CA 2.171 58.274 56.100 0.005 0.000 0.952 264 R CB -0.495 29.808 30.300 0.005 0.000 0.850 264 R HN 0.581 nan 8.270 nan 0.000 0.433 265 E N -1.040 119.165 120.200 0.008 0.000 2.118 265 E HA -0.136 4.247 4.350 0.055 0.000 0.195 265 E C 1.861 178.465 176.600 0.007 0.000 0.992 265 E CA 1.219 57.626 56.400 0.011 0.000 0.804 265 E CB -0.315 29.390 29.700 0.009 0.000 0.741 265 E HN 0.599 nan 8.360 nan 0.000 0.458 266 G N 0.927 109.725 108.800 -0.004 0.000 2.402 266 G HA2 -0.221 3.772 3.960 0.055 0.000 0.216 266 G HA3 -0.221 3.772 3.960 0.055 0.000 0.216 266 G C 1.512 176.415 174.900 0.005 0.000 1.162 266 G CA 0.380 45.475 45.100 -0.007 0.000 0.777 266 G HN 0.111 nan 8.290 nan 0.000 0.539 267 L N -0.075 121.156 121.223 0.013 0.000 2.291 267 L HA 0.147 4.520 4.340 0.055 0.000 0.214 267 L C 1.504 178.407 176.870 0.057 0.000 1.120 267 L CA 0.467 55.334 54.840 0.044 0.000 0.799 267 L CB -0.154 41.947 42.059 0.071 0.000 0.925 267 L HN 0.281 nan 8.230 nan 0.000 0.446 268 E N 0.000 120.226 120.200 0.044 0.000 2.725 268 E HA 0.000 4.383 4.350 0.055 0.000 0.291 268 E CA 0.000 56.424 56.400 0.040 0.000 0.976 268 E CB 0.000 29.725 29.700 0.041 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440