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 3fcj_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMSAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE NGGNIGLRRR QMQRVMALED YEPWAATYGS S 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.970 176.094 -0.206 0.000 1.182 2 V CA 0.000 62.202 62.300 -0.164 0.000 1.235 2 V CB 0.000 31.716 31.823 -0.178 0.000 1.184 3 D N 1.738 121.912 120.400 -0.376 0.000 2.947 3 D HA 0.641 5.280 4.640 -0.001 0.000 0.224 3 D C -0.623 175.406 176.300 -0.453 0.000 1.230 3 D CA -0.326 53.510 54.000 -0.272 0.000 0.871 3 D CB 1.969 42.686 40.800 -0.138 0.000 1.671 3 D HN 0.510 nan 8.370 nan 0.000 0.507 4 F N 0.938 120.928 119.950 0.067 0.000 2.706 4 F HA 0.321 4.848 4.527 -0.001 0.000 0.313 4 F C 1.187 177.059 175.800 0.119 0.000 1.096 4 F CA -0.441 57.632 58.000 0.121 0.000 1.219 4 F CB 0.588 39.661 39.000 0.121 0.000 1.051 4 F HN -0.054 nan 8.300 nan 0.000 0.568 5 K N 1.900 122.414 120.400 0.190 0.000 2.414 5 K HA 0.250 4.570 4.320 -0.001 0.000 0.272 5 K C -0.381 176.261 176.600 0.070 0.000 0.993 5 K CA 0.161 56.522 56.287 0.123 0.000 0.964 5 K CB 0.577 33.121 32.500 0.073 0.000 0.925 5 K HN 0.094 nan 8.250 nan 0.000 0.487 6 L N 2.286 123.542 121.223 0.054 0.000 2.322 6 L HA 0.251 4.590 4.340 -0.001 0.000 0.279 6 L C 0.342 177.196 176.870 -0.026 0.000 1.036 6 L CA -0.679 54.150 54.840 -0.019 0.000 0.807 6 L CB 1.766 43.821 42.059 -0.008 0.000 1.226 6 L HN 0.743 nan 8.230 nan 0.000 0.433 7 S N 1.593 117.255 115.700 -0.063 0.000 2.617 7 S HA 0.307 4.776 4.470 -0.001 0.000 0.269 7 S C -1.934 172.656 174.600 -0.016 0.000 1.292 7 S CA -1.190 56.994 58.200 -0.027 0.000 1.010 7 S CB 1.131 64.322 63.200 -0.016 0.000 0.944 7 S HN 0.401 nan 8.310 nan 0.000 0.536 8 P HA -0.233 nan 4.420 nan 0.000 0.220 8 P C 1.730 179.047 177.300 0.028 0.000 1.155 8 P CA 2.184 65.296 63.100 0.021 0.000 0.880 8 P CB -0.200 31.514 31.700 0.025 0.000 0.790 9 S N -2.025 113.702 115.700 0.046 0.000 2.446 9 S HA -0.097 4.373 4.470 -0.001 0.000 0.225 9 S C 2.004 176.651 174.600 0.078 0.000 1.016 9 S CA 0.549 58.804 58.200 0.092 0.000 0.943 9 S CB -0.885 62.402 63.200 0.145 0.000 0.786 9 S HN 0.166 nan 8.310 nan 0.000 0.508 10 Q N 0.833 120.572 119.800 -0.101 0.000 2.079 10 Q HA 0.154 4.493 4.340 -0.001 0.000 0.200 10 Q C 2.188 178.123 176.000 -0.108 0.000 0.974 10 Q CA 1.455 57.059 55.803 -0.330 0.000 0.840 10 Q CB -0.402 28.040 28.738 -0.493 0.000 0.898 10 Q HN 0.528 nan 8.270 nan 0.000 0.430 11 L N 0.401 121.599 121.223 -0.041 0.000 2.046 11 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 11 L C 2.450 179.349 176.870 0.048 0.000 1.077 11 L CA 1.270 56.120 54.840 0.017 0.000 0.747 11 L CB -0.326 41.749 42.059 0.027 0.000 0.896 11 L HN 0.250 nan 8.230 nan 0.000 0.432 12 E N 0.664 120.896 120.200 0.053 0.000 2.110 12 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 12 E C 2.060 178.728 176.600 0.113 0.000 0.988 12 E CA 1.440 57.890 56.400 0.083 0.000 0.804 12 E CB -0.088 29.655 29.700 0.071 0.000 0.745 12 E HN 0.357 nan 8.360 nan 0.000 0.458 13 A N 0.858 123.735 122.820 0.095 0.000 1.972 13 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 13 A C 2.295 179.970 177.584 0.153 0.000 1.169 13 A CA 1.603 53.711 52.037 0.118 0.000 0.635 13 A CB -0.567 18.513 19.000 0.134 0.000 0.810 13 A HN 0.274 nan 8.150 nan 0.000 0.446 14 R N -0.638 119.933 120.500 0.118 0.000 2.062 14 R HA -0.053 4.287 4.340 -0.001 0.000 0.226 14 R C 2.458 178.844 176.300 0.143 0.000 1.125 14 R CA 1.103 57.281 56.100 0.129 0.000 0.966 14 R CB -0.346 30.017 30.300 0.106 0.000 0.861 14 R HN 0.498 nan 8.270 nan 0.000 0.433 15 R N -0.285 120.294 120.500 0.133 0.000 2.083 15 R HA -0.243 4.096 4.340 -0.001 0.000 0.237 15 R C 2.229 178.626 176.300 0.161 0.000 1.137 15 R CA 2.332 58.508 56.100 0.127 0.000 0.951 15 R CB -0.570 29.797 30.300 0.112 0.000 0.851 15 R HN 0.445 nan 8.270 nan 0.000 0.434 16 H N -0.304 118.827 119.070 0.102 0.000 2.321 16 H HA -0.044 4.511 4.556 -0.001 0.000 0.300 16 H C 1.798 177.217 175.328 0.151 0.000 1.087 16 H CA 2.229 58.354 56.048 0.127 0.000 1.319 16 H CB -0.129 29.700 29.762 0.112 0.000 1.379 16 H HN 0.366 nan 8.280 nan 0.000 0.501 17 A N 0.440 123.416 122.820 0.260 0.000 1.930 17 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 17 A C 2.314 179.997 177.584 0.165 0.000 1.175 17 A CA 1.534 53.698 52.037 0.213 0.000 0.627 17 A CB -0.550 18.582 19.000 0.220 0.000 0.815 17 A HN 0.645 nan 8.150 nan 0.000 0.443 18 Q N -0.574 119.304 119.800 0.130 0.000 2.002 18 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 18 Q C 2.530 178.562 176.000 0.054 0.000 0.988 18 Q CA 1.548 57.407 55.803 0.092 0.000 0.843 18 Q CB -0.465 28.323 28.738 0.084 0.000 0.908 18 Q HN 0.660 nan 8.270 nan 0.000 0.420 19 A N 0.922 123.768 122.820 0.043 0.000 1.896 19 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 19 A C 1.914 179.482 177.584 -0.027 0.000 1.206 19 A CA 1.940 53.984 52.037 0.012 0.000 0.647 19 A CB -1.175 17.839 19.000 0.023 0.000 0.828 19 A HN 0.513 nan 8.150 nan 0.000 0.455 20 F N 0.813 120.635 119.950 -0.213 0.000 2.126 20 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 20 F C 2.518 178.223 175.800 -0.157 0.000 1.096 20 F CA 1.345 59.163 58.000 -0.304 0.000 1.255 20 F CB -0.502 38.243 39.000 -0.426 0.000 0.997 20 F HN 0.269 nan 8.300 nan 0.000 0.479 21 A N 0.410 123.178 122.820 -0.087 0.000 1.877 21 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 21 A C 1.971 179.446 177.584 -0.182 0.000 1.186 21 A CA 2.141 54.100 52.037 -0.130 0.000 0.620 21 A CB -1.177 17.836 19.000 0.023 0.000 0.822 21 A HN 0.607 nan 8.150 nan 0.000 0.443 22 N N -0.630 118.001 118.700 -0.115 0.000 2.171 22 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 22 N C 1.935 177.378 175.510 -0.112 0.000 1.021 22 N CA 1.862 54.857 53.050 -0.091 0.000 0.854 22 N CB -0.313 38.147 38.487 -0.044 0.000 0.994 22 N HN 0.677 nan 8.380 nan 0.000 0.426 23 T N -1.799 112.675 114.554 -0.134 0.000 2.857 23 T HA 0.007 4.357 4.350 -0.001 0.000 0.266 23 T C 1.786 176.389 174.700 -0.162 0.000 1.048 23 T CA 0.978 63.008 62.100 -0.116 0.000 1.139 23 T CB -0.357 68.468 68.868 -0.071 0.000 0.874 23 T HN -0.042 nan 8.240 nan 0.000 0.455 24 V N -0.086 119.626 119.914 -0.338 0.000 2.908 24 V HA 0.303 4.423 4.120 -0.001 0.000 0.240 24 V C 2.347 178.325 176.094 -0.194 0.000 1.117 24 V CA 0.175 62.275 62.300 -0.332 0.000 1.133 24 V CB -0.154 31.230 31.823 -0.733 0.000 0.857 24 V HN 0.242 nan 8.190 nan 0.000 0.478 25 L N 1.186 122.190 121.223 -0.366 0.000 2.209 25 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 25 L C 2.778 179.513 176.870 -0.224 0.000 1.094 25 L CA 2.381 57.060 54.840 -0.268 0.000 0.790 25 L CB -1.130 40.795 42.059 -0.222 0.000 0.932 25 L HN 0.601 nan 8.230 nan 0.000 0.447 26 T N -3.271 111.181 114.554 -0.170 0.000 2.849 26 T HA -0.237 4.112 4.350 -0.001 0.000 0.270 26 T C 1.698 176.315 174.700 -0.137 0.000 1.066 26 T CA 1.119 63.140 62.100 -0.133 0.000 1.130 26 T CB -0.339 68.470 68.868 -0.099 0.000 0.864 26 T HN 0.271 nan 8.240 nan 0.000 0.481 27 K N 0.957 121.297 120.400 -0.100 0.000 2.487 27 K HA 0.376 4.695 4.320 -0.001 0.000 0.192 27 K C 2.440 178.953 176.600 -0.144 0.000 1.027 27 K CA 0.516 56.792 56.287 -0.017 0.000 1.054 27 K CB -0.081 32.522 32.500 0.172 0.000 0.824 27 K HN 0.484 nan 8.250 nan 0.000 0.510 28 A N 0.807 123.309 122.820 -0.530 0.000 1.935 28 A HA -0.080 4.240 4.320 -0.001 0.000 0.214 28 A C 2.223 179.454 177.584 -0.588 0.000 1.178 28 A CA 1.213 52.674 52.037 -0.960 0.000 0.640 28 A CB -0.355 18.031 19.000 -1.024 0.000 0.825 28 A HN 0.191 nan 8.150 nan 0.000 0.447 29 S N 0.008 115.338 115.700 -0.616 0.000 2.374 29 S HA -0.161 4.308 4.470 -0.001 0.000 0.227 29 S C 2.188 176.360 174.600 -0.714 0.000 1.037 29 S CA 1.708 59.293 58.200 -1.024 0.000 1.024 29 S CB -0.465 62.422 63.200 -0.522 0.000 0.861 29 S HN 0.831 nan 8.310 nan 0.000 0.456 30 A N 1.199 123.801 122.820 -0.363 0.000 1.978 30 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 30 A C 2.068 179.561 177.584 -0.151 0.000 1.170 30 A CA 1.730 53.646 52.037 -0.202 0.000 0.636 30 A CB -0.464 18.474 19.000 -0.103 0.000 0.810 30 A HN 0.570 nan 8.150 nan 0.000 0.448 31 E N -0.970 119.154 120.200 -0.126 0.000 2.086 31 E HA -0.086 4.263 4.350 -0.001 0.000 0.190 31 E C 1.883 178.503 176.600 0.034 0.000 0.975 31 E CA 1.579 57.988 56.400 0.016 0.000 0.813 31 E CB -0.582 29.241 29.700 0.205 0.000 0.768 31 E HN 0.986 nan 8.360 nan 0.000 0.457 32 Y N -0.318 119.986 120.300 0.007 0.000 2.448 32 Y HA 0.276 4.825 4.550 -0.001 0.000 0.289 32 Y C 2.155 178.061 175.900 0.009 0.000 1.114 32 Y CA 0.505 58.616 58.100 0.018 0.000 1.235 32 Y CB -0.378 38.094 38.460 0.019 0.000 1.045 32 Y HN -0.222 nan 8.280 nan 0.000 0.554 33 S N 0.603 116.184 115.700 -0.199 0.000 2.440 33 S HA -0.192 4.278 4.470 -0.001 0.000 0.238 33 S C 1.884 176.485 174.600 0.001 0.000 1.010 33 S CA 1.857 60.010 58.200 -0.079 0.000 0.972 33 S CB -0.712 62.366 63.200 -0.203 0.000 0.774 33 S HN 0.818 nan 8.310 nan 0.000 0.501 34 T N -1.222 113.334 114.554 0.004 0.000 3.065 34 T HA 0.149 4.498 4.350 -0.001 0.000 0.252 34 T C 0.617 175.342 174.700 0.042 0.000 1.099 34 T CA -0.154 61.955 62.100 0.015 0.000 1.063 34 T CB 0.058 68.927 68.868 0.002 0.000 0.948 34 T HN 0.060 nan 8.240 nan 0.000 0.506 35 Q N 1.783 121.628 119.800 0.076 0.000 2.354 35 Q HA 0.286 4.626 4.340 -0.001 0.000 0.244 35 Q C 1.144 177.187 176.000 0.071 0.000 0.969 35 Q CA -0.069 55.781 55.803 0.079 0.000 0.885 35 Q CB 1.525 30.328 28.738 0.107 0.000 1.241 35 Q HN 0.654 nan 8.270 nan 0.000 0.461 36 K N -0.339 120.096 120.400 0.058 0.000 2.305 36 K HA -0.035 4.284 4.320 -0.001 0.000 0.199 36 K C -0.010 176.623 176.600 0.055 0.000 1.047 36 K CA 1.093 57.410 56.287 0.049 0.000 0.976 36 K CB 0.259 32.781 32.500 0.038 0.000 0.765 36 K HN 0.557 nan 8.250 nan 0.000 0.474 37 D N -1.544 118.896 120.400 0.067 0.000 2.677 37 D HA 0.047 4.687 4.640 -0.001 0.000 0.298 37 D C 0.413 176.766 176.300 0.088 0.000 1.250 37 D CA -0.795 53.246 54.000 0.069 0.000 0.888 37 D CB 0.486 41.323 40.800 0.062 0.000 1.397 37 D HN -0.208 nan 8.370 nan 0.000 0.461 38 Q N -0.629 119.223 119.800 0.087 0.000 2.061 38 Q HA -0.103 4.236 4.340 -0.001 0.000 0.204 38 Q C 1.870 177.961 176.000 0.152 0.000 0.984 38 Q CA 1.265 57.130 55.803 0.102 0.000 0.846 38 Q CB -0.319 28.468 28.738 0.082 0.000 0.902 38 Q HN 0.533 nan 8.270 nan 0.000 0.421 39 L N 0.810 122.120 121.223 0.145 0.000 2.017 39 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 39 L C 2.259 179.236 176.870 0.178 0.000 1.073 39 L CA 1.845 56.789 54.840 0.172 0.000 0.745 39 L CB -0.748 41.347 42.059 0.059 0.000 0.894 39 L HN 0.016 nan 8.230 nan 0.000 0.432 40 S N -0.409 115.361 115.700 0.117 0.000 2.356 40 S HA -0.178 4.291 4.470 -0.001 0.000 0.223 40 S C 1.983 176.668 174.600 0.142 0.000 1.032 40 S CA 1.442 59.704 58.200 0.103 0.000 1.005 40 S CB -0.341 62.905 63.200 0.077 0.000 0.867 40 S HN 0.461 nan 8.310 nan 0.000 0.449 41 R N -0.196 120.403 120.500 0.164 0.000 2.096 41 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 41 R C 2.081 178.517 176.300 0.226 0.000 1.127 41 R CA 1.417 57.630 56.100 0.188 0.000 0.968 41 R CB -0.480 29.904 30.300 0.140 0.000 0.861 41 R HN 0.392 nan 8.270 nan 0.000 0.440 42 F N 2.272 122.286 119.950 0.107 0.000 2.069 42 F HA -0.228 4.298 4.527 -0.003 0.000 0.298 42 F C 2.196 178.192 175.800 0.328 0.000 1.113 42 F CA 1.671 59.778 58.000 0.178 0.000 1.214 42 F CB -0.428 38.648 39.000 0.127 0.000 0.978 42 F HN -0.047 nan 8.300 nan 0.000 0.474 43 Q N 0.035 119.911 119.800 0.127 0.000 2.096 43 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 43 Q C 2.266 178.245 176.000 -0.035 0.000 0.982 43 Q CA 1.676 57.483 55.803 0.007 0.000 0.850 43 Q CB -0.625 28.132 28.738 0.032 0.000 0.901 43 Q HN 0.517 nan 8.270 nan 0.000 0.422 44 A N -0.060 122.804 122.820 0.073 0.000 2.225 44 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 44 A C 1.925 179.646 177.584 0.228 0.000 1.164 44 A CA 1.331 53.445 52.037 0.127 0.000 0.710 44 A CB -0.293 18.816 19.000 0.181 0.000 0.780 44 A HN 0.243 nan 8.150 nan 0.000 0.473 45 T N -1.462 113.210 114.554 0.196 0.000 3.051 45 T HA 0.031 4.380 4.350 -0.001 0.000 0.255 45 T C 1.925 176.791 174.700 0.277 0.000 1.085 45 T CA 0.637 62.938 62.100 0.335 0.000 1.109 45 T CB -0.158 68.888 68.868 0.297 0.000 0.921 45 T HN 0.627 nan 8.240 nan 0.000 0.488 46 R N 1.480 121.861 120.500 -0.199 0.000 2.113 46 R HA -0.131 4.209 4.340 -0.001 0.000 0.244 46 R C -1.064 175.067 176.300 -0.281 0.000 1.142 46 R CA 1.930 57.592 56.100 -0.729 0.000 0.953 46 R CB -0.914 28.557 30.300 -1.381 0.000 0.860 46 R HN 0.300 nan 8.270 nan 0.000 0.438 47 P HA -0.105 nan 4.420 nan 0.000 0.222 47 P C 0.413 177.522 177.300 -0.319 0.000 1.147 47 P CA 1.274 64.184 63.100 -0.317 0.000 0.790 47 P CB -0.022 31.378 31.700 -0.500 0.000 0.780 48 F N -3.172 116.836 119.950 0.096 0.000 2.270 48 F HA -0.027 4.499 4.527 -0.002 0.000 0.295 48 F C 2.407 178.386 175.800 0.298 0.000 1.087 48 F CA 0.660 58.763 58.000 0.171 0.000 1.365 48 F CB -1.330 37.758 39.000 0.146 0.000 1.056 48 F HN -0.153 nan 8.300 nan 0.000 0.506 49 Y N 1.443 121.957 120.300 0.356 0.000 2.165 49 Y HA -0.289 4.261 4.550 0.000 0.000 0.286 49 Y C 2.756 178.795 175.900 0.232 0.000 1.155 49 Y CA 1.787 60.092 58.100 0.341 0.000 1.164 49 Y CB -0.294 38.456 38.460 0.484 0.000 0.978 49 Y HN -0.075 nan 8.280 nan 0.000 0.513 50 R N 0.757 121.413 120.500 0.260 0.000 2.096 50 R HA -0.192 4.147 4.340 -0.001 0.000 0.240 50 R C 2.007 178.371 176.300 0.106 0.000 1.139 50 R CA 2.172 58.342 56.100 0.117 0.000 0.952 50 R CB -0.533 29.770 30.300 0.006 0.000 0.854 50 R HN 0.243 nan 8.270 nan 0.000 0.436 51 E N -0.030 120.265 120.200 0.159 0.000 2.150 51 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 51 E C 1.833 178.661 176.600 0.380 0.000 0.985 51 E CA 1.278 57.856 56.400 0.297 0.000 0.814 51 E CB -0.236 29.660 29.700 0.325 0.000 0.752 51 E HN 0.519 nan 8.360 nan 0.000 0.466 52 A N 0.719 123.662 122.820 0.205 0.000 1.898 52 A HA -0.107 4.212 4.320 -0.001 0.000 0.216 52 A C 2.586 180.073 177.584 -0.161 0.000 1.181 52 A CA 1.191 53.113 52.037 -0.192 0.000 0.620 52 A CB -0.597 18.279 19.000 -0.206 0.000 0.819 52 A HN 0.128 nan 8.150 nan 0.000 0.442 53 V N 0.222 120.049 119.914 -0.144 0.000 2.287 53 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 53 V C 2.653 178.747 176.094 -0.000 0.000 1.053 53 V CA 2.347 64.596 62.300 -0.085 0.000 1.027 53 V CB -0.813 30.983 31.823 -0.044 0.000 0.646 53 V HN 0.661 nan 8.190 nan 0.000 0.447 54 R N -0.727 119.805 120.500 0.053 0.000 2.120 54 R HA -0.185 4.155 4.340 -0.001 0.000 0.234 54 R C 2.050 178.365 176.300 0.024 0.000 1.123 54 R CA 1.704 57.832 56.100 0.047 0.000 0.975 54 R CB -0.204 30.133 30.300 0.062 0.000 0.866 54 R HN 0.613 nan 8.270 nan 0.000 0.446 55 H N -1.612 117.462 119.070 0.007 0.000 2.547 55 H HA 0.189 4.744 4.556 -0.001 0.000 0.266 55 H C 1.016 176.368 175.328 0.039 0.000 0.988 55 H CA 0.906 56.988 56.048 0.056 0.000 1.147 55 H CB 0.826 30.577 29.762 -0.019 0.000 1.365 55 H HN 0.552 nan 8.280 nan 0.000 0.589 56 G N 0.038 108.871 108.800 0.055 0.000 2.176 56 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 56 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 56 G C 1.128 176.009 174.900 -0.031 0.000 0.979 56 G CA 0.434 45.532 45.100 -0.003 0.000 0.641 56 G HN 0.414 nan 8.290 nan 0.000 0.530 57 L N 0.195 121.383 121.223 -0.059 0.000 2.201 57 L HA 0.010 4.349 4.340 -0.001 0.000 0.212 57 L C 2.714 179.551 176.870 -0.055 0.000 1.105 57 L CA 0.912 55.699 54.840 -0.090 0.000 0.775 57 L CB -0.355 41.572 42.059 -0.221 0.000 0.913 57 L HN 0.293 nan 8.230 nan 0.000 0.440 58 I N -0.350 120.188 120.570 -0.054 0.000 2.406 58 I HA -0.196 3.973 4.170 -0.001 0.000 0.249 58 I C 2.418 178.575 176.117 0.066 0.000 1.122 58 I CA 1.210 62.525 61.300 0.026 0.000 1.431 58 I CB -0.909 37.125 38.000 0.056 0.000 1.087 58 I HN 0.262 nan 8.210 nan 0.000 0.424 59 K N 1.296 121.718 120.400 0.037 0.000 2.148 59 K HA -0.047 4.272 4.320 -0.001 0.000 0.204 59 K C 1.874 178.480 176.600 0.011 0.000 1.050 59 K CA 1.197 57.506 56.287 0.037 0.000 0.942 59 K CB 0.093 32.602 32.500 0.014 0.000 0.724 59 K HN 0.239 nan 8.250 nan 0.000 0.446 60 A N 0.527 123.342 122.820 -0.010 0.000 2.235 60 A HA -0.042 4.278 4.320 -0.001 0.000 0.208 60 A C 1.251 178.829 177.584 -0.010 0.000 1.172 60 A CA 0.574 52.595 52.037 -0.026 0.000 0.786 60 A CB 0.016 18.991 19.000 -0.041 0.000 0.804 60 A HN 0.250 nan 8.150 nan 0.000 0.479 61 Q N -0.547 119.257 119.800 0.007 0.000 2.360 61 Q HA 0.193 4.533 4.340 -0.001 0.000 0.202 61 Q C -0.334 175.658 176.000 -0.013 0.000 0.915 61 Q CA 0.395 56.200 55.803 0.004 0.000 0.943 61 Q CB 0.212 28.962 28.738 0.019 0.000 1.064 61 Q HN 0.358 nan 8.270 nan 0.000 0.511 62 V N 2.203 122.113 119.914 -0.008 0.000 2.540 62 V HA 0.347 4.466 4.120 -0.001 0.000 0.302 62 V C -2.386 173.696 176.094 -0.020 0.000 1.035 62 V CA -2.325 59.969 62.300 -0.010 0.000 0.873 62 V CB 1.998 33.832 31.823 0.018 0.000 0.992 62 V HN -0.055 nan 8.190 nan 0.000 0.428 63 P HA 0.214 nan 4.420 nan 0.000 0.267 63 P C 1.141 178.422 177.300 -0.030 0.000 1.200 63 P CA 0.155 63.235 63.100 -0.034 0.000 0.772 63 P CB 0.766 32.448 31.700 -0.030 0.000 0.855 64 I N 3.995 124.540 120.570 -0.042 0.000 2.118 64 I HA -0.228 3.942 4.170 -0.001 0.000 0.241 64 I C -0.578 175.524 176.117 -0.025 0.000 1.070 64 I CA 2.022 63.299 61.300 -0.038 0.000 1.327 64 I CB -1.702 36.267 38.000 -0.052 0.000 1.034 64 I HN 0.455 nan 8.210 nan 0.000 0.405 65 P HA -0.146 nan 4.420 nan 0.000 0.222 65 P C 1.148 178.443 177.300 -0.008 0.000 1.142 65 P CA 1.164 64.255 63.100 -0.015 0.000 0.788 65 P CB 0.057 31.748 31.700 -0.016 0.000 0.767 66 L N -2.566 118.653 121.223 -0.006 0.000 2.667 66 L HA 0.401 4.741 4.340 -0.001 0.000 0.232 66 L C 1.598 178.475 176.870 0.012 0.000 1.138 66 L CA 0.735 55.577 54.840 0.004 0.000 0.921 66 L CB -0.879 41.182 42.059 0.003 0.000 1.180 66 L HN 0.123 nan 8.230 nan 0.000 0.487 67 G N -1.642 107.161 108.800 0.005 0.000 2.176 67 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.232 67 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.232 67 G C 0.751 175.655 174.900 0.008 0.000 0.986 67 G CA -0.025 45.080 45.100 0.008 0.000 0.643 67 G HN 0.622 nan 8.290 nan 0.000 0.522 68 G N -0.856 107.946 108.800 0.003 0.000 2.509 68 G HA2 0.600 4.559 3.960 -0.001 0.000 0.269 68 G HA3 0.600 4.559 3.960 -0.001 0.000 0.269 68 G C 1.018 175.904 174.900 -0.024 0.000 1.416 68 G CA 1.177 46.277 45.100 -0.001 0.000 1.052 68 G HN 1.215 nan 8.290 nan 0.000 0.542 69 T N -2.897 111.635 114.554 -0.036 0.000 3.111 69 T HA 0.298 4.647 4.350 -0.001 0.000 0.284 69 T C 0.974 175.619 174.700 -0.091 0.000 0.983 69 T CA -0.224 61.838 62.100 -0.063 0.000 0.900 69 T CB -0.144 68.685 68.868 -0.065 0.000 1.132 69 T HN 0.339 nan 8.240 nan 0.000 0.531 70 M N 2.627 122.180 119.600 -0.078 0.000 2.390 70 M HA 0.097 4.576 4.480 -0.001 0.000 0.353 70 M C 0.820 177.022 176.300 -0.163 0.000 1.623 70 M CA 0.612 55.853 55.300 -0.098 0.000 1.065 70 M CB 0.404 32.967 32.600 -0.062 0.000 2.025 70 M HN 0.254 nan 8.290 nan 0.000 0.461 71 E N 2.141 122.162 120.200 -0.298 0.000 2.086 71 E HA -0.003 4.346 4.350 -0.001 0.000 0.190 71 E C 0.303 176.668 176.600 -0.390 0.000 0.975 71 E CA 0.759 56.869 56.400 -0.484 0.000 0.813 71 E CB 0.265 29.390 29.700 -0.958 0.000 0.768 71 E HN 0.837 nan 8.360 nan 0.000 0.457 72 S N -1.357 114.180 115.700 -0.271 0.000 2.655 72 S HA 0.171 4.640 4.470 -0.001 0.000 0.266 72 S C -0.085 174.526 174.600 0.020 0.000 1.149 72 S CA -0.797 57.379 58.200 -0.040 0.000 0.818 72 S CB 0.647 63.890 63.200 0.071 0.000 1.130 72 S HN -0.024 nan 8.310 nan 0.000 0.476 73 L N 1.323 122.552 121.223 0.010 0.000 2.313 73 L HA 0.279 4.618 4.340 -0.001 0.000 0.214 73 L C 2.374 179.233 176.870 -0.020 0.000 1.119 73 L CA 1.145 55.989 54.840 0.006 0.000 0.809 73 L CB -0.895 41.168 42.059 0.008 0.000 0.933 73 L HN 0.715 nan 8.230 nan 0.000 0.449 74 V N -1.279 118.589 119.914 -0.077 0.000 2.323 74 V HA -0.262 3.857 4.120 -0.001 0.000 0.244 74 V C 2.387 178.340 176.094 -0.235 0.000 1.041 74 V CA 1.293 63.417 62.300 -0.294 0.000 1.025 74 V CB -0.566 30.946 31.823 -0.518 0.000 0.656 74 V HN 0.435 nan 8.190 nan 0.000 0.451 75 H N 0.179 119.139 119.070 -0.184 0.000 2.319 75 H HA -0.228 4.327 4.556 -0.001 0.000 0.297 75 H C 2.272 177.571 175.328 -0.048 0.000 1.097 75 H CA 2.121 58.105 56.048 -0.107 0.000 1.285 75 H CB -0.143 29.572 29.762 -0.078 0.000 1.368 75 H HN 0.473 nan 8.280 nan 0.000 0.495 76 E N 0.337 120.596 120.200 0.099 0.000 2.077 76 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 76 E C 2.260 178.910 176.600 0.084 0.000 0.989 76 E CA 1.633 58.078 56.400 0.075 0.000 0.800 76 E CB -0.195 29.533 29.700 0.047 0.000 0.746 76 E HN 0.300 nan 8.360 nan 0.000 0.452 77 S N -0.131 115.611 115.700 0.069 0.000 2.356 77 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 77 S C 1.969 176.688 174.600 0.197 0.000 1.032 77 S CA 1.280 59.564 58.200 0.141 0.000 1.005 77 S CB -0.363 62.961 63.200 0.207 0.000 0.867 77 S HN 0.300 nan 8.310 nan 0.000 0.449 78 I N 1.237 121.898 120.570 0.152 0.000 2.163 78 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 78 I C 2.029 178.248 176.117 0.169 0.000 1.085 78 I CA 1.250 62.658 61.300 0.179 0.000 1.347 78 I CB -0.405 37.638 38.000 0.070 0.000 1.044 78 I HN 0.252 nan 8.210 nan 0.000 0.408 79 I N 0.350 121.009 120.570 0.148 0.000 2.142 79 I HA -0.313 3.856 4.170 -0.001 0.000 0.240 79 I C 2.421 178.665 176.117 0.211 0.000 1.078 79 I CA 1.510 62.911 61.300 0.170 0.000 1.343 79 I CB -0.401 37.687 38.000 0.146 0.000 1.046 79 I HN 0.172 nan 8.210 nan 0.000 0.405 80 L N 0.283 121.632 121.223 0.209 0.000 2.079 80 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 80 L C 2.608 179.671 176.870 0.321 0.000 1.081 80 L CA 1.575 56.584 54.840 0.281 0.000 0.752 80 L CB -0.734 41.404 42.059 0.131 0.000 0.896 80 L HN 0.396 nan 8.230 nan 0.000 0.433 81 E N 0.174 120.506 120.200 0.220 0.000 2.046 81 E HA -0.209 4.141 4.350 -0.001 0.000 0.190 81 E C 2.026 178.762 176.600 0.226 0.000 0.982 81 E CA 0.855 57.375 56.400 0.199 0.000 0.800 81 E CB 0.191 29.991 29.700 0.166 0.000 0.756 81 E HN 0.354 nan 8.360 nan 0.000 0.449 82 E N 0.597 120.922 120.200 0.208 0.000 2.085 82 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 82 E C 2.112 178.825 176.600 0.189 0.000 0.994 82 E CA 0.674 57.183 56.400 0.182 0.000 0.801 82 E CB -0.248 29.553 29.700 0.169 0.000 0.743 82 E HN 0.251 nan 8.360 nan 0.000 0.453 83 L N -0.468 120.898 121.223 0.237 0.000 2.027 83 L HA -0.071 4.269 4.340 -0.001 0.000 0.206 83 L C 2.225 179.150 176.870 0.092 0.000 1.074 83 L CA 1.392 56.340 54.840 0.180 0.000 0.745 83 L CB -0.908 41.278 42.059 0.210 0.000 0.898 83 L HN 0.060 nan 8.230 nan 0.000 0.433 84 F N -0.579 119.450 119.950 0.131 0.000 2.407 84 F HA -0.034 4.492 4.527 -0.002 0.000 0.299 84 F C 2.357 178.222 175.800 0.109 0.000 1.097 84 F CA 0.765 58.846 58.000 0.134 0.000 1.422 84 F CB -0.799 38.279 39.000 0.131 0.000 1.067 84 F HN 0.058 nan 8.300 nan 0.000 0.539 85 A N -0.569 122.392 122.820 0.237 0.000 2.076 85 A HA -0.095 4.225 4.320 -0.001 0.000 0.220 85 A C 2.157 179.789 177.584 0.079 0.000 1.160 85 A CA 2.068 54.193 52.037 0.146 0.000 0.653 85 A CB -0.759 18.319 19.000 0.130 0.000 0.801 85 A HN 0.220 nan 8.150 nan 0.000 0.455 86 V N -1.702 118.244 119.914 0.053 0.000 2.854 86 V HA 0.203 4.322 4.120 -0.001 0.000 0.236 86 V C 0.348 176.426 176.094 -0.028 0.000 1.157 86 V CA 1.114 63.414 62.300 0.001 0.000 1.187 86 V CB 0.363 32.180 31.823 -0.009 0.000 0.949 86 V HN 0.558 nan 8.190 nan 0.000 0.488 87 E N -0.363 119.803 120.200 -0.057 0.000 2.499 87 E HA 0.295 4.644 4.350 -0.001 0.000 0.327 87 E C -2.577 173.908 176.600 -0.191 0.000 0.929 87 E CA -1.309 55.041 56.400 -0.083 0.000 0.788 87 E CB 1.889 31.547 29.700 -0.071 0.000 1.452 87 E HN 0.057 nan 8.360 nan 0.000 0.387 88 P HA 0.028 nan 4.420 nan 0.000 0.222 88 P C -0.035 177.169 177.300 -0.159 0.000 1.147 88 P CA 0.758 63.637 63.100 -0.368 0.000 0.790 88 P CB 0.168 31.923 31.700 0.090 0.000 0.780 89 A N -0.518 122.248 122.820 -0.090 0.000 2.511 89 A HA 0.258 4.577 4.320 -0.001 0.000 0.242 89 A C 1.335 178.944 177.584 0.043 0.000 1.069 89 A CA 1.209 53.212 52.037 -0.056 0.000 0.763 89 A CB -0.931 17.957 19.000 -0.187 0.000 1.001 89 A HN 0.219 nan 8.150 nan 0.000 0.498 90 T N 1.598 116.260 114.554 0.180 0.000 12.655 90 T HA -0.306 4.044 4.350 -0.001 0.000 0.417 90 T C 1.897 176.774 174.700 0.295 0.000 1.457 90 T CA 2.298 64.599 62.100 0.335 0.000 2.398 90 T CB -1.850 67.251 68.868 0.389 0.000 2.819 90 T HN 0.944 nan 8.240 nan 0.000 0.750 91 S N 0.672 116.441 115.700 0.115 0.000 2.380 91 S HA -0.130 4.339 4.470 -0.001 0.000 0.229 91 S C 1.750 176.476 174.600 0.210 0.000 1.043 91 S CA 1.862 60.070 58.200 0.013 0.000 1.038 91 S CB -0.369 62.502 63.200 -0.549 0.000 0.872 91 S HN 0.608 nan 8.310 nan 0.000 0.456 92 I N 1.358 122.061 120.570 0.222 0.000 2.830 92 I HA -0.109 4.060 4.170 -0.001 0.000 0.263 92 I C 1.817 178.118 176.117 0.306 0.000 1.230 92 I CA 1.089 62.622 61.300 0.388 0.000 1.480 92 I CB -0.235 37.964 38.000 0.331 0.000 1.095 92 I HN 0.189 nan 8.210 nan 0.000 0.455 93 T N 0.504 115.259 114.554 0.334 0.000 2.894 93 T HA 0.050 4.399 4.350 -0.001 0.000 0.258 93 T C 1.928 176.889 174.700 0.434 0.000 1.043 93 T CA 1.386 63.692 62.100 0.345 0.000 1.141 93 T CB -0.193 68.922 68.868 0.412 0.000 0.873 93 T HN 0.236 nan 8.240 nan 0.000 0.449 94 I N 2.269 123.134 120.570 0.492 0.000 2.069 94 I HA -0.231 3.938 4.170 -0.001 0.000 0.237 94 I C 2.822 179.085 176.117 0.243 0.000 1.053 94 I CA 1.676 63.190 61.300 0.356 0.000 1.311 94 I CB -1.012 37.125 38.000 0.228 0.000 1.030 94 I HN 0.169 nan 8.210 nan 0.000 0.398 95 V N 0.192 120.251 119.914 0.242 0.000 2.392 95 V HA -0.230 3.889 4.120 -0.001 0.000 0.249 95 V C 2.594 178.747 176.094 0.098 0.000 1.059 95 V CA 1.803 64.203 62.300 0.166 0.000 1.051 95 V CB -1.309 30.633 31.823 0.199 0.000 0.658 95 V HN 0.381 nan 8.190 nan 0.000 0.455 96 A N 0.033 122.929 122.820 0.126 0.000 1.972 96 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 96 A C 2.342 179.933 177.584 0.012 0.000 1.169 96 A CA 2.482 54.548 52.037 0.048 0.000 0.635 96 A CB -1.237 17.794 19.000 0.052 0.000 0.810 96 A HN 0.578 nan 8.150 nan 0.000 0.446 97 T N -0.112 114.488 114.554 0.077 0.000 2.777 97 T HA 0.045 4.394 4.350 -0.001 0.000 0.266 97 T C 2.256 176.921 174.700 -0.058 0.000 1.040 97 T CA 1.411 63.544 62.100 0.055 0.000 1.141 97 T CB -0.387 68.636 68.868 0.258 0.000 0.868 97 T HN 0.588 nan 8.240 nan 0.000 0.444 98 A N 1.364 124.174 122.820 -0.018 0.000 1.908 98 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 98 A C 2.295 179.800 177.584 -0.132 0.000 1.181 98 A CA 1.232 53.228 52.037 -0.069 0.000 0.627 98 A CB -0.961 18.024 19.000 -0.024 0.000 0.818 98 A HN 0.479 nan 8.150 nan 0.000 0.445 99 L N -0.838 120.298 121.223 -0.144 0.000 2.079 99 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 99 L C 2.548 179.267 176.870 -0.252 0.000 1.081 99 L CA 1.641 56.339 54.840 -0.237 0.000 0.752 99 L CB -0.694 41.197 42.059 -0.281 0.000 0.896 99 L HN 0.519 nan 8.230 nan 0.000 0.433 100 G N -0.747 107.929 108.800 -0.206 0.000 2.430 100 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 100 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 100 G C 1.543 176.299 174.900 -0.241 0.000 1.146 100 G CA 0.091 45.070 45.100 -0.202 0.000 0.793 100 G HN 0.294 nan 8.290 nan 0.000 0.537 101 L N -0.417 120.638 121.223 -0.281 0.000 2.291 101 L HA 0.097 4.436 4.340 -0.001 0.000 0.214 101 L C 2.740 179.490 176.870 -0.200 0.000 1.120 101 L CA 0.408 55.073 54.840 -0.292 0.000 0.799 101 L CB -0.254 41.616 42.059 -0.315 0.000 0.925 101 L HN 0.245 nan 8.230 nan 0.000 0.446 102 M N 0.758 120.241 119.600 -0.194 0.000 2.065 102 M HA -0.121 4.358 4.480 -0.001 0.000 0.259 102 M C -0.679 175.528 176.300 -0.155 0.000 1.069 102 M CA 2.317 57.515 55.300 -0.169 0.000 1.110 102 M CB -0.913 31.567 32.600 -0.200 0.000 1.328 102 M HN -0.057 nan 8.290 nan 0.000 0.405 103 P HA -0.106 nan 4.420 nan 0.000 0.221 103 P C 1.482 178.703 177.300 -0.132 0.000 1.145 103 P CA 1.116 64.127 63.100 -0.148 0.000 0.795 103 P CB -0.088 31.518 31.700 -0.156 0.000 0.775 104 V N -0.601 119.233 119.914 -0.133 0.000 2.379 104 V HA -0.129 3.990 4.120 -0.001 0.000 0.243 104 V C 2.326 178.380 176.094 -0.067 0.000 1.035 104 V CA 1.114 63.354 62.300 -0.099 0.000 1.035 104 V CB -0.923 30.846 31.823 -0.091 0.000 0.673 104 V HN 0.017 nan 8.190 nan 0.000 0.457 105 I N -0.135 120.390 120.570 -0.076 0.000 2.315 105 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 105 I C 2.086 178.168 176.117 -0.060 0.000 1.125 105 I CA 1.785 63.049 61.300 -0.060 0.000 1.392 105 I CB -0.186 37.772 38.000 -0.070 0.000 1.065 105 I HN 0.284 nan 8.210 nan 0.000 0.424 106 L N 0.028 121.204 121.223 -0.078 0.000 2.513 106 L HA 0.054 4.393 4.340 -0.001 0.000 0.222 106 L C 1.562 178.382 176.870 -0.083 0.000 1.096 106 L CA -0.418 54.371 54.840 -0.085 0.000 0.857 106 L CB -0.044 41.950 42.059 -0.107 0.000 1.026 106 L HN 0.462 nan 8.230 nan 0.000 0.469 107 C N -0.459 118.796 119.300 -0.075 0.000 2.639 107 C HA 0.174 4.633 4.460 -0.001 0.000 0.360 107 C C 0.993 175.955 174.990 -0.047 0.000 1.351 107 C CA -0.546 58.432 59.018 -0.067 0.000 2.408 107 C CB 0.200 27.900 27.740 -0.067 0.000 2.517 107 C HN 0.579 nan 8.230 nan 0.000 0.696 108 D N 0.282 120.657 120.400 -0.041 0.000 2.738 108 D HA 0.238 4.877 4.640 -0.001 0.000 0.246 108 D C 0.056 176.348 176.300 -0.014 0.000 1.270 108 D CA 0.092 54.076 54.000 -0.028 0.000 0.833 108 D CB -0.134 40.648 40.800 -0.030 0.000 1.040 108 D HN 0.542 nan 8.370 nan 0.000 0.487 109 S N 0.600 116.295 115.700 -0.009 0.000 2.516 109 S HA 0.345 4.814 4.470 -0.001 0.000 0.268 109 S C -1.837 172.774 174.600 0.020 0.000 1.251 109 S CA -1.521 56.683 58.200 0.006 0.000 1.153 109 S CB 1.076 64.280 63.200 0.006 0.000 1.009 109 S HN -0.168 nan 8.310 nan 0.000 0.479 110 P HA -0.135 nan 4.420 nan 0.000 0.216 110 P C 1.731 179.051 177.300 0.033 0.000 1.150 110 P CA 1.247 64.359 63.100 0.021 0.000 0.837 110 P CB 0.045 31.753 31.700 0.013 0.000 0.786 111 S N -0.993 114.728 115.700 0.035 0.000 2.368 111 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 111 S C 1.941 176.583 174.600 0.069 0.000 1.029 111 S CA 0.858 59.081 58.200 0.039 0.000 0.988 111 S CB -1.584 61.637 63.200 0.033 0.000 0.838 111 S HN -0.032 nan 8.310 nan 0.000 0.462 112 L N 1.874 123.160 121.223 0.105 0.000 2.042 112 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 112 L C 2.805 179.829 176.870 0.257 0.000 1.076 112 L CA 1.903 56.873 54.840 0.217 0.000 0.749 112 L CB -0.806 41.349 42.059 0.159 0.000 0.893 112 L HN 0.406 nan 8.230 nan 0.000 0.432 113 Q N -1.086 118.797 119.800 0.138 0.000 2.020 113 Q HA -0.243 4.097 4.340 -0.001 0.000 0.202 113 Q C 2.205 178.277 176.000 0.119 0.000 0.982 113 Q CA 1.654 57.529 55.803 0.120 0.000 0.838 113 Q CB -0.387 28.385 28.738 0.057 0.000 0.899 113 Q HN 0.500 nan 8.270 nan 0.000 0.423 114 E N 1.161 121.405 120.200 0.073 0.000 2.097 114 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 114 E C 1.948 178.561 176.600 0.021 0.000 1.000 114 E CA 1.220 57.645 56.400 0.042 0.000 0.804 114 E CB 0.026 29.739 29.700 0.022 0.000 0.740 114 E HN 0.208 nan 8.360 nan 0.000 0.454 115 K N -0.563 119.826 120.400 -0.018 0.000 2.001 115 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 115 K C 2.096 178.596 176.600 -0.166 0.000 1.048 115 K CA 1.282 57.467 56.287 -0.169 0.000 0.932 115 K CB -0.185 32.106 32.500 -0.347 0.000 0.715 115 K HN 0.009 nan 8.250 nan 0.000 0.437 116 F N 1.058 121.053 119.950 0.074 0.000 2.367 116 F HA 0.042 4.567 4.527 -0.004 0.000 0.298 116 F C 1.760 177.684 175.800 0.208 0.000 1.094 116 F CA 0.620 58.691 58.000 0.117 0.000 1.409 116 F CB 0.064 39.109 39.000 0.074 0.000 1.064 116 F HN -0.029 nan 8.300 nan 0.000 0.528 117 L N -0.344 121.069 121.223 0.316 0.000 2.599 117 L HA -0.017 4.322 4.340 -0.001 0.000 0.230 117 L C 2.168 179.224 176.870 0.310 0.000 1.141 117 L CA 0.365 55.399 54.840 0.324 0.000 0.877 117 L CB -0.422 41.739 42.059 0.170 0.000 1.009 117 L HN 0.078 nan 8.230 nan 0.000 0.447 118 K N 1.344 121.858 120.400 0.190 0.000 2.026 118 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 118 K C -0.511 176.118 176.600 0.048 0.000 1.048 118 K CA 1.345 57.685 56.287 0.088 0.000 0.929 118 K CB -0.593 31.921 32.500 0.023 0.000 0.713 118 K HN 0.111 nan 8.250 nan 0.000 0.439 119 P HA -0.133 nan 4.420 nan 0.000 0.219 119 P C 0.489 177.626 177.300 -0.272 0.000 1.146 119 P CA 1.236 64.209 63.100 -0.212 0.000 0.808 119 P CB 0.027 31.471 31.700 -0.427 0.000 0.779 120 F N -1.106 118.892 119.950 0.079 0.000 2.569 120 F HA 0.132 4.658 4.527 -0.002 0.000 0.295 120 F C 1.957 177.787 175.800 0.051 0.000 1.115 120 F CA 0.452 58.501 58.000 0.082 0.000 1.450 120 F CB -0.702 38.350 39.000 0.088 0.000 1.107 120 F HN -0.126 nan 8.300 nan 0.000 0.563 121 I N -2.570 118.107 120.570 0.178 0.000 3.956 121 I HA 0.140 4.309 4.170 -0.001 0.000 0.333 121 I C 1.961 178.107 176.117 0.048 0.000 1.302 121 I CA 0.564 61.923 61.300 0.099 0.000 1.122 121 I CB -0.474 37.575 38.000 0.081 0.000 1.013 121 I HN 0.029 nan 8.210 nan 0.000 0.405 122 S N 1.339 117.057 115.700 0.030 0.000 2.474 122 S HA 0.103 4.572 4.470 -0.001 0.000 0.235 122 S C 1.853 176.454 174.600 0.003 0.000 0.997 122 S CA 0.712 58.916 58.200 0.006 0.000 0.949 122 S CB -0.652 62.540 63.200 -0.014 0.000 0.766 122 S HN 0.881 nan 8.310 nan 0.000 0.517 123 G N 1.166 109.972 108.800 0.009 0.000 2.143 123 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.249 123 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.249 123 G C -0.214 174.688 174.900 0.002 0.000 0.981 123 G CA 0.440 45.542 45.100 0.004 0.000 0.665 123 G HN 1.020 nan 8.290 nan 0.000 0.528 124 E N -1.558 118.643 120.200 0.003 0.000 2.454 124 E HA 0.623 4.972 4.350 -0.001 0.000 0.279 124 E C 0.604 177.212 176.600 0.014 0.000 1.029 124 E CA -0.306 56.097 56.400 0.006 0.000 0.831 124 E CB 1.330 31.028 29.700 -0.003 0.000 1.405 124 E HN 1.838 nan 8.360 nan 0.000 0.463 125 G N 0.853 109.668 108.800 0.025 0.000 2.642 125 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.231 125 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.231 125 G C -0.763 174.216 174.900 0.131 0.000 1.338 125 G CA 0.208 45.337 45.100 0.048 0.000 0.883 125 G HN 0.583 nan 8.290 nan 0.000 0.570 126 E N 1.213 121.545 120.200 0.219 0.000 3.898 126 E HA 0.390 4.739 4.350 -0.001 0.000 0.219 126 E C -2.424 174.495 176.600 0.531 0.000 1.207 126 E CA -1.154 55.550 56.400 0.508 0.000 1.240 126 E CB 1.511 31.502 29.700 0.485 0.000 1.239 126 E HN 0.528 nan 8.360 nan 0.000 0.422 127 P HA 0.142 nan 4.420 nan 0.000 0.275 127 P C -0.530 176.998 177.300 0.380 0.000 1.227 127 P CA -0.188 62.960 63.100 0.080 0.000 0.781 127 P CB 1.200 32.539 31.700 -0.602 0.000 0.906 128 L N 2.041 123.456 121.223 0.321 0.000 2.362 128 L HA 0.709 5.048 4.340 -0.001 0.000 0.275 128 L C 0.263 177.363 176.870 0.383 0.000 0.998 128 L CA -0.861 54.132 54.840 0.255 0.000 0.820 128 L CB 2.005 43.986 42.059 -0.130 0.000 1.270 128 L HN 0.386 nan 8.230 nan 0.000 0.415 129 A N 2.091 125.060 122.820 0.249 0.000 2.337 129 A HA 0.844 5.163 4.320 -0.001 0.000 0.331 129 A C -0.618 176.955 177.584 -0.017 0.000 1.137 129 A CA -0.521 51.537 52.037 0.035 0.000 0.807 129 A CB 1.932 20.743 19.000 -0.316 0.000 1.250 129 A HN 0.530 nan 8.150 nan 0.000 0.468 130 S N 0.783 116.462 115.700 -0.035 0.000 2.614 130 S HA 0.466 4.936 4.470 -0.001 0.000 0.275 130 S C -1.574 172.989 174.600 -0.062 0.000 1.161 130 S CA -0.499 57.675 58.200 -0.042 0.000 0.969 130 S CB 0.988 64.180 63.200 -0.014 0.000 1.059 130 S HN 1.171 nan 8.310 nan 0.000 0.482 131 L N 6.167 127.336 121.223 -0.091 0.000 2.295 131 L HA 0.533 4.872 4.340 -0.001 0.000 0.288 131 L C -0.324 176.548 176.870 0.004 0.000 1.079 131 L CA 0.273 55.059 54.840 -0.090 0.000 0.830 131 L CB 0.024 41.952 42.059 -0.219 0.000 1.200 131 L HN 0.796 nan 8.230 nan 0.000 0.438 132 M N 5.596 125.205 119.600 0.015 0.000 2.725 132 M HA 0.143 4.622 4.480 -0.001 0.000 0.322 132 M C 0.638 176.961 176.300 0.038 0.000 1.393 132 M CA 0.044 55.368 55.300 0.039 0.000 1.452 132 M CB 0.107 32.731 32.600 0.041 0.000 1.242 132 M HN 0.636 nan 8.290 nan 0.000 0.487 133 H N 0.241 119.296 119.070 -0.025 0.000 2.373 133 H HA 0.257 4.813 4.556 -0.001 0.000 0.290 133 H C 0.252 175.484 175.328 -0.160 0.000 0.989 133 H CA 0.303 56.276 56.048 -0.126 0.000 1.250 133 H CB 0.730 30.430 29.762 -0.104 0.000 1.477 133 H HN 0.434 nan 8.280 nan 0.000 0.551 134 S N 1.397 117.089 115.700 -0.013 0.000 2.573 134 S HA 0.097 4.567 4.470 -0.001 0.000 0.277 134 S C -0.129 174.459 174.600 -0.021 0.000 1.346 134 S CA 0.130 58.330 58.200 -0.000 0.000 1.034 134 S CB 0.981 64.300 63.200 0.197 0.000 0.879 134 S HN 0.369 nan 8.310 nan 0.000 0.528 135 E N 1.245 121.437 120.200 -0.013 0.000 2.367 135 E HA 0.244 4.594 4.350 -0.001 0.000 0.273 135 E C -1.983 174.590 176.600 -0.045 0.000 0.903 135 E CA -2.161 54.202 56.400 -0.061 0.000 0.764 135 E CB 1.499 31.146 29.700 -0.089 0.000 1.252 135 E HN 0.228 nan 8.360 nan 0.000 0.446 136 P HA -0.195 nan 4.420 nan 0.000 0.216 136 P C 0.334 177.607 177.300 -0.044 0.000 1.150 136 P CA 1.512 64.503 63.100 -0.182 0.000 0.843 136 P CB 0.117 31.653 31.700 -0.272 0.000 0.787 137 N N -0.985 117.700 118.700 -0.024 0.000 2.467 137 N HA 0.184 4.923 4.740 -0.001 0.000 0.184 137 N C 0.648 176.172 175.510 0.023 0.000 1.106 137 N CA 0.329 53.382 53.050 0.004 0.000 0.892 137 N CB 0.022 38.511 38.487 0.004 0.000 0.969 137 N HN 0.174 nan 8.380 nan 0.000 0.454 138 G N 0.007 108.826 108.800 0.031 0.000 2.629 138 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.686 138 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.686 138 G C 0.217 175.124 174.900 0.012 0.000 1.232 138 G CA -0.205 44.915 45.100 0.034 0.000 0.803 138 G HN 0.152 nan 8.290 nan 0.000 0.638 139 T N -2.271 112.284 114.554 0.001 0.000 3.087 139 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 139 T C 2.236 177.019 174.700 0.139 0.000 0.956 139 T CA 1.367 63.472 62.100 0.009 0.000 0.894 139 T CB 0.640 69.400 68.868 -0.181 0.000 1.160 139 T HN 2.091 nan 8.240 nan 0.000 0.532 140 A N 2.974 125.846 122.820 0.086 0.000 1.948 140 A HA -0.123 4.197 4.320 -0.001 0.000 0.220 140 A C 1.669 179.352 177.584 0.165 0.000 1.177 140 A CA 1.816 53.914 52.037 0.100 0.000 0.636 140 A CB -0.797 18.227 19.000 0.040 0.000 0.815 140 A HN 0.632 nan 8.150 nan 0.000 0.449 141 N N -0.378 118.414 118.700 0.154 0.000 2.321 141 N HA 0.089 4.828 4.740 -0.001 0.000 0.242 141 N C 0.965 176.566 175.510 0.152 0.000 1.141 141 N CA 0.189 53.306 53.050 0.112 0.000 0.864 141 N CB 0.168 38.691 38.487 0.059 0.000 1.100 141 N HN 0.838 nan 8.380 nan 0.000 0.510 142 W N 0.104 121.398 121.300 -0.010 0.000 2.363 142 W HA -0.005 4.654 4.660 -0.001 0.000 0.296 142 W C 0.220 176.737 176.519 -0.003 0.000 1.212 142 W CA 0.482 57.821 57.345 -0.010 0.000 1.260 142 W CB -0.775 28.682 29.460 -0.004 0.000 1.131 142 W HN 0.083 nan 8.180 nan 0.000 0.530 143 L N 1.218 122.122 121.223 -0.532 0.000 2.611 143 L HA 0.158 4.497 4.340 -0.001 0.000 0.229 143 L C 1.444 178.160 176.870 -0.257 0.000 1.137 143 L CA 0.055 54.558 54.840 -0.563 0.000 0.901 143 L CB -0.637 40.948 42.059 -0.789 0.000 1.098 143 L HN -0.072 nan 8.230 nan 0.000 0.456 144 Q N 2.665 122.381 119.800 -0.141 0.000 2.276 144 Q HA -0.026 4.313 4.340 -0.001 0.000 0.267 144 Q C 0.109 176.069 176.000 -0.067 0.000 1.135 144 Q CA 0.161 55.916 55.803 -0.080 0.000 0.910 144 Q CB 0.457 29.174 28.738 -0.035 0.000 1.271 144 Q HN 0.114 nan 8.270 nan 0.000 0.417 145 K N 2.777 123.136 120.400 -0.070 0.000 2.472 145 K HA 0.027 4.346 4.320 -0.001 0.000 0.280 145 K C 0.668 177.248 176.600 -0.033 0.000 1.028 145 K CA 1.156 57.412 56.287 -0.052 0.000 1.045 145 K CB 0.010 32.479 32.500 -0.051 0.000 0.902 145 K HN 0.909 nan 8.250 nan 0.000 0.478 146 G N 2.389 111.174 108.800 -0.024 0.000 2.195 146 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 146 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 146 G C 0.320 175.215 174.900 -0.009 0.000 0.984 146 G CA -0.160 44.931 45.100 -0.015 0.000 0.633 146 G HN 0.933 nan 8.290 nan 0.000 0.525 147 G N -0.056 108.739 108.800 -0.009 0.000 2.511 147 G HA2 0.679 4.638 3.960 -0.001 0.000 0.316 147 G HA3 0.679 4.638 3.960 -0.001 0.000 0.316 147 G C -0.315 174.591 174.900 0.009 0.000 1.210 147 G CA -0.282 44.819 45.100 0.002 0.000 0.969 147 G HN 0.043 nan 8.290 nan 0.000 0.492 148 P HA -0.041 nan 4.420 nan 0.000 0.217 148 P C 1.261 178.579 177.300 0.031 0.000 1.151 148 P CA 1.831 64.945 63.100 0.023 0.000 0.849 148 P CB -0.186 31.529 31.700 0.025 0.000 0.787 149 G N -0.439 108.388 108.800 0.044 0.000 2.782 149 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.228 149 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.228 149 G C -0.566 174.385 174.900 0.086 0.000 1.372 149 G CA -0.533 44.610 45.100 0.072 0.000 0.862 149 G HN 0.314 nan 8.290 nan 0.000 0.547 150 L N 0.738 122.031 121.223 0.116 0.000 2.525 150 L HA 0.052 4.391 4.340 -0.001 0.000 0.278 150 L C 1.785 178.666 176.870 0.018 0.000 1.218 150 L CA 0.084 54.953 54.840 0.049 0.000 0.878 150 L CB 0.626 42.703 42.059 0.030 0.000 1.127 150 L HN 0.621 nan 8.230 nan 0.000 0.492 151 Q N 0.869 120.666 119.800 -0.005 0.000 2.392 151 Q HA 0.066 4.405 4.340 -0.001 0.000 0.203 151 Q C 0.205 176.205 176.000 -0.001 0.000 0.917 151 Q CA 0.310 56.116 55.803 0.004 0.000 0.939 151 Q CB 0.196 28.939 28.738 0.008 0.000 1.063 151 Q HN 0.623 nan 8.270 nan 0.000 0.516 152 T N 2.789 117.324 114.554 -0.031 0.000 2.739 152 T HA 0.238 4.587 4.350 -0.001 0.000 0.298 152 T C 0.350 175.018 174.700 -0.053 0.000 0.929 152 T CA -0.143 61.924 62.100 -0.056 0.000 1.014 152 T CB 0.539 69.332 68.868 -0.125 0.000 0.914 152 T HN 0.197 nan 8.240 nan 0.000 0.509 153 T N 0.378 114.920 114.554 -0.020 0.000 2.945 153 T HA 0.835 5.184 4.350 -0.001 0.000 0.286 153 T C -0.378 174.336 174.700 0.023 0.000 1.025 153 T CA -1.091 61.015 62.100 0.010 0.000 1.039 153 T CB 1.865 70.754 68.868 0.036 0.000 1.068 153 T HN 0.587 nan 8.240 nan 0.000 0.497 154 A N 1.878 124.746 122.820 0.080 0.000 2.414 154 A HA 0.857 5.176 4.320 -0.001 0.000 0.306 154 A C -0.254 177.504 177.584 0.290 0.000 1.054 154 A CA -1.289 50.861 52.037 0.188 0.000 0.724 154 A CB 1.353 20.463 19.000 0.185 0.000 1.267 154 A HN 1.143 nan 8.150 nan 0.000 0.418 155 R N 1.186 121.841 120.500 0.260 0.000 2.795 155 R HA 0.654 4.993 4.340 -0.001 0.000 0.275 155 R C -1.071 175.155 176.300 -0.124 0.000 0.981 155 R CA -0.850 55.312 56.100 0.103 0.000 0.917 155 R CB 1.718 32.028 30.300 0.016 0.000 1.202 155 R HN 0.510 nan 8.270 nan 0.000 0.469 156 K N 1.958 122.053 120.400 -0.508 0.000 2.276 156 K HA 0.288 4.608 4.320 -0.001 0.000 0.285 156 K C -1.134 175.220 176.600 -0.410 0.000 1.062 156 K CA -0.548 55.240 56.287 -0.831 0.000 0.918 156 K CB 1.462 33.227 32.500 -1.224 0.000 1.055 156 K HN 0.414 nan 8.250 nan 0.000 0.477 157 V N 4.769 124.491 119.914 -0.321 0.000 2.349 157 V HA 0.321 4.440 4.120 -0.001 0.000 0.284 157 V C 0.866 176.874 176.094 -0.143 0.000 1.014 157 V CA 0.114 62.310 62.300 -0.173 0.000 0.826 157 V CB 0.463 32.228 31.823 -0.097 0.000 1.009 157 V HN 1.196 nan 8.190 nan 0.000 0.431 158 G N 4.754 113.473 108.800 -0.135 0.000 2.602 158 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.310 158 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.310 158 G C 0.769 175.579 174.900 -0.151 0.000 1.183 158 G CA 0.878 45.913 45.100 -0.109 0.000 0.979 158 G HN 0.787 nan 8.290 nan 0.000 0.545 159 N N 1.802 120.445 118.700 -0.095 0.000 2.328 159 N HA 0.213 4.953 4.740 -0.001 0.000 0.247 159 N C -0.182 175.328 175.510 0.000 0.000 1.165 159 N CA 0.270 53.271 53.050 -0.081 0.000 0.873 159 N CB 0.195 38.667 38.487 -0.025 0.000 1.125 159 N HN 0.673 nan 8.380 nan 0.000 0.513 160 E N -0.420 119.751 120.200 -0.048 0.000 2.369 160 E HA 0.244 4.593 4.350 -0.001 0.000 0.270 160 E C -1.523 175.010 176.600 -0.112 0.000 0.909 160 E CA -0.795 55.636 56.400 0.052 0.000 0.775 160 E CB 1.410 31.191 29.700 0.134 0.000 1.270 160 E HN 0.123 nan 8.360 nan 0.000 0.445 161 W N 0.827 122.159 121.300 0.053 0.000 2.438 161 W HA 0.454 5.112 4.660 -0.005 0.000 0.324 161 W C -0.588 175.891 176.519 -0.067 0.000 1.119 161 W CA -0.450 56.902 57.345 0.011 0.000 1.221 161 W CB 1.177 30.663 29.460 0.043 0.000 1.253 161 W HN 0.107 nan 8.180 nan 0.000 0.555 162 V N 5.480 125.454 119.914 0.100 0.000 2.349 162 V HA 0.299 4.418 4.120 -0.001 0.000 0.284 162 V C 0.024 176.169 176.094 0.084 0.000 1.014 162 V CA -1.010 61.265 62.300 -0.042 0.000 0.826 162 V CB 0.438 32.094 31.823 -0.278 0.000 1.009 162 V HN 0.361 nan 8.190 nan 0.000 0.431 163 I N 3.937 124.589 120.570 0.136 0.000 2.496 163 I HA 0.373 4.543 4.170 -0.001 0.000 0.285 163 I C 0.294 176.487 176.117 0.128 0.000 1.080 163 I CA 0.531 61.871 61.300 0.065 0.000 1.404 163 I CB 1.110 39.040 38.000 -0.117 0.000 1.403 163 I HN 0.557 nan 8.210 nan 0.000 0.539 164 S N 3.953 119.699 115.700 0.076 0.000 2.571 164 S HA 0.893 5.363 4.470 -0.001 0.000 0.284 164 S C -0.010 174.642 174.600 0.086 0.000 1.128 164 S CA -0.619 57.651 58.200 0.116 0.000 0.970 164 S CB 2.046 65.298 63.200 0.088 0.000 1.039 164 S HN 1.170 nan 8.310 nan 0.000 0.485 165 G N 2.192 111.075 108.800 0.139 0.000 2.334 165 G HA2 0.261 4.221 3.960 -0.001 0.000 0.315 165 G HA3 0.261 4.221 3.960 -0.001 0.000 0.315 165 G C -2.156 172.853 174.900 0.182 0.000 1.284 165 G CA -0.929 44.236 45.100 0.108 0.000 0.985 165 G HN 0.627 nan 8.290 nan 0.000 0.504 166 E N -0.163 120.113 120.200 0.127 0.000 2.288 166 E HA 0.625 4.975 4.350 -0.001 0.000 0.268 166 E C -0.782 175.869 176.600 0.085 0.000 0.885 166 E CA -1.075 55.411 56.400 0.144 0.000 0.767 166 E CB 2.120 31.919 29.700 0.165 0.000 1.220 166 E HN 0.286 nan 8.360 nan 0.000 0.427 167 K N 1.517 121.971 120.400 0.090 0.000 2.208 167 K HA 0.595 4.914 4.320 -0.001 0.000 0.247 167 K C -0.918 175.616 176.600 -0.110 0.000 0.953 167 K CA -0.732 55.557 56.287 0.003 0.000 0.837 167 K CB 1.651 34.189 32.500 0.065 0.000 1.131 167 K HN 0.447 nan 8.250 nan 0.000 0.431 168 L N 1.695 122.811 121.223 -0.179 0.000 2.455 168 L HA 0.338 4.677 4.340 -0.001 0.000 0.264 168 L C -0.774 175.988 176.870 -0.179 0.000 0.968 168 L CA -0.250 54.346 54.840 -0.406 0.000 0.827 168 L CB 1.200 42.813 42.059 -0.744 0.000 1.317 168 L HN 0.876 nan 8.230 nan 0.000 0.407 169 W N 0.685 121.933 121.300 -0.086 0.000 0.999 169 W HA -0.188 4.473 4.660 0.001 0.000 0.229 169 W C -1.871 174.621 176.519 -0.044 0.000 0.956 169 W CA -0.537 56.775 57.345 -0.054 0.000 0.366 169 W CB -2.172 27.268 29.460 -0.034 0.000 1.957 169 W HN 0.341 nan 8.180 nan 0.000 1.176 170 P HA 0.181 nan 4.420 nan 0.000 0.260 170 P C 0.411 177.721 177.300 0.017 0.000 1.207 170 P CA 0.879 64.026 63.100 0.078 0.000 0.780 170 P CB 0.942 32.671 31.700 0.047 0.000 0.789 171 S N 3.921 119.630 115.700 0.015 0.000 2.552 171 S HA 0.003 4.472 4.470 -0.001 0.000 0.289 171 S C 0.984 175.516 174.600 -0.113 0.000 1.304 171 S CA 0.258 58.423 58.200 -0.059 0.000 1.063 171 S CB -0.413 62.779 63.200 -0.013 0.000 0.848 171 S HN 0.523 nan 8.310 nan 0.000 0.499 172 N N 0.430 118.984 118.700 -0.245 0.000 2.936 172 N HA -0.196 4.544 4.740 -0.001 0.000 0.236 172 N C 1.191 176.634 175.510 -0.111 0.000 0.930 172 N CA 1.404 54.312 53.050 -0.237 0.000 0.966 172 N CB -1.955 36.447 38.487 -0.143 0.000 1.090 172 N HN 0.676 nan 8.380 nan 0.000 0.592 173 S N -1.291 114.366 115.700 -0.072 0.000 2.383 173 S HA 0.016 4.486 4.470 -0.001 0.000 0.227 173 S C 1.996 176.636 174.600 0.066 0.000 1.026 173 S CA 1.237 59.440 58.200 0.004 0.000 0.981 173 S CB -0.575 62.627 63.200 0.003 0.000 0.818 173 S HN 0.499 nan 8.310 nan 0.000 0.472 174 G N 0.877 109.712 108.800 0.058 0.000 2.744 174 G HA2 0.445 4.404 3.960 -0.001 0.000 0.211 174 G HA3 0.445 4.404 3.960 -0.001 0.000 0.211 174 G C 0.910 175.976 174.900 0.276 0.000 1.143 174 G CA 0.118 45.328 45.100 0.182 0.000 0.788 174 G HN 1.213 nan 8.290 nan 0.000 0.534 175 G N -1.274 107.617 108.800 0.152 0.000 2.796 175 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.226 175 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.226 175 G C 0.592 175.617 174.900 0.208 0.000 1.381 175 G CA -0.020 45.135 45.100 0.092 0.000 0.867 175 G HN 0.259 nan 8.290 nan 0.000 0.552 176 W N -0.135 121.304 121.300 0.232 0.000 2.392 176 W HA 0.122 4.781 4.660 -0.003 0.000 0.279 176 W C 2.182 178.730 176.519 0.047 0.000 1.225 176 W CA 1.345 58.745 57.345 0.091 0.000 1.233 176 W CB 0.026 29.445 29.460 -0.069 0.000 1.122 176 W HN 0.738 nan 8.180 nan 0.000 0.561 177 D N -4.168 116.400 120.400 0.280 0.000 2.527 177 D HA -0.056 4.584 4.640 -0.001 0.000 0.224 177 D C 0.258 176.679 176.300 0.202 0.000 1.217 177 D CA -0.536 53.552 54.000 0.146 0.000 0.819 177 D CB -0.870 40.019 40.800 0.147 0.000 1.061 177 D HN 0.074 nan 8.370 nan 0.000 0.515 178 Y N 0.338 120.738 120.300 0.166 0.000 4.841 178 Y HA -0.242 4.306 4.550 -0.003 0.000 0.242 178 Y C 0.648 176.660 175.900 0.187 0.000 1.002 178 Y CA 0.163 58.357 58.100 0.158 0.000 2.011 178 Y CB -2.424 36.106 38.460 0.117 0.000 1.554 178 Y HN 0.250 nan 8.280 nan 0.000 0.618 179 K N 0.422 120.993 120.400 0.284 0.000 2.387 179 K HA 0.474 4.794 4.320 -0.001 0.000 0.198 179 K C 1.078 177.710 176.600 0.054 0.000 1.022 179 K CA 0.611 56.987 56.287 0.148 0.000 1.128 179 K CB 0.549 33.119 32.500 0.116 0.000 0.853 179 K HN 0.432 nan 8.250 nan 0.000 0.523 180 G N 0.719 109.596 108.800 0.128 0.000 2.525 180 G HA2 0.092 4.051 3.960 -0.001 0.000 0.685 180 G HA3 0.092 4.051 3.960 -0.001 0.000 0.685 180 G C -0.876 174.087 174.900 0.106 0.000 1.285 180 G CA -0.741 44.406 45.100 0.077 0.000 0.849 180 G HN 0.179 nan 8.290 nan 0.000 0.653 181 A N 0.242 123.123 122.820 0.102 0.000 2.425 181 A HA 0.580 4.899 4.320 -0.001 0.000 0.242 181 A C 1.240 178.909 177.584 0.142 0.000 1.077 181 A CA 1.084 53.181 52.037 0.098 0.000 0.781 181 A CB 0.113 19.166 19.000 0.087 0.000 1.020 181 A HN 0.859 nan 8.150 nan 0.000 0.494 182 D N -0.643 119.869 120.400 0.186 0.000 2.149 182 D HA -0.001 4.638 4.640 -0.001 0.000 0.198 182 D C 0.193 176.672 176.300 0.298 0.000 0.990 182 D CA 1.452 55.580 54.000 0.215 0.000 0.839 182 D CB -0.044 40.847 40.800 0.152 0.000 0.948 182 D HN 0.276 nan 8.370 nan 0.000 0.460 183 L N -0.363 121.073 121.223 0.356 0.000 2.406 183 L HA 0.636 4.976 4.340 -0.001 0.000 0.272 183 L C -1.594 175.339 176.870 0.106 0.000 0.980 183 L CA -0.897 54.092 54.840 0.247 0.000 0.831 183 L CB 1.594 43.819 42.059 0.277 0.000 1.253 183 L HN -0.102 nan 8.230 nan 0.000 0.406 184 A N 4.158 127.016 122.820 0.063 0.000 2.331 184 A HA 0.706 5.026 4.320 -0.001 0.000 0.320 184 A C -0.886 176.672 177.584 -0.044 0.000 1.138 184 A CA -0.469 51.581 52.037 0.020 0.000 0.790 184 A CB 1.033 20.077 19.000 0.072 0.000 1.206 184 A HN 0.760 nan 8.150 nan 0.000 0.470 185 C N 2.904 122.157 119.300 -0.078 0.000 2.223 185 C HA 0.509 4.968 4.460 -0.001 0.000 0.324 185 C C 0.250 175.185 174.990 -0.093 0.000 1.196 185 C CA -0.610 58.338 59.018 -0.117 0.000 1.628 185 C CB -0.463 27.192 27.740 -0.142 0.000 2.229 185 C HN 0.564 nan 8.230 nan 0.000 0.486 186 V N 5.215 125.057 119.914 -0.121 0.000 2.348 186 V HA 0.236 4.355 4.120 -0.001 0.000 0.270 186 V C 0.209 176.204 176.094 -0.165 0.000 1.037 186 V CA -0.278 61.928 62.300 -0.156 0.000 0.872 186 V CB 0.997 32.657 31.823 -0.271 0.000 1.002 186 V HN 0.663 nan 8.190 nan 0.000 0.464 187 V N 4.662 124.503 119.914 -0.121 0.000 2.455 187 V HA 0.288 4.408 4.120 -0.001 0.000 0.273 187 V C 0.237 176.252 176.094 -0.132 0.000 1.045 187 V CA -0.114 62.134 62.300 -0.087 0.000 0.976 187 V CB 0.740 32.568 31.823 0.008 0.000 0.993 187 V HN 0.998 nan 8.190 nan 0.000 0.475 188 C N 4.853 124.095 119.300 -0.097 0.000 2.707 188 C HA 0.615 5.075 4.460 -0.001 0.000 0.313 188 C C 0.278 175.266 174.990 -0.003 0.000 1.209 188 C CA -1.098 57.868 59.018 -0.086 0.000 1.635 188 C CB 1.777 29.442 27.740 -0.126 0.000 2.206 188 C HN 0.945 nan 8.230 nan 0.000 0.485 189 R N 1.319 121.831 120.500 0.020 0.000 2.229 189 R HA 0.538 4.877 4.340 -0.001 0.000 0.328 189 R C -0.973 175.360 176.300 0.054 0.000 1.009 189 R CA -0.218 55.914 56.100 0.053 0.000 0.864 189 R CB 0.617 30.955 30.300 0.063 0.000 1.085 189 R HN 0.662 nan 8.270 nan 0.000 0.453 190 V N 3.867 123.824 119.914 0.072 0.000 2.450 190 V HA 0.093 4.212 4.120 -0.001 0.000 0.281 190 V C 0.211 176.363 176.094 0.098 0.000 1.019 190 V CA 0.432 62.807 62.300 0.126 0.000 1.062 190 V CB 0.903 32.833 31.823 0.177 0.000 0.979 190 V HN 0.742 nan 8.190 nan 0.000 0.477 191 S N 2.700 118.458 115.700 0.097 0.000 2.614 191 S HA 0.330 4.800 4.470 -0.001 0.000 0.275 191 S C 0.465 175.099 174.600 0.057 0.000 1.161 191 S CA -0.702 57.536 58.200 0.064 0.000 0.969 191 S CB 1.655 64.883 63.200 0.048 0.000 1.059 191 S HN 0.813 nan 8.310 nan 0.000 0.482 192 D N 1.889 122.312 120.400 0.037 0.000 2.123 192 D HA -0.013 4.626 4.640 -0.001 0.000 0.200 192 D C 0.076 176.384 176.300 0.014 0.000 0.976 192 D CA 1.075 55.085 54.000 0.017 0.000 0.831 192 D CB 0.214 41.016 40.800 0.003 0.000 0.974 192 D HN 0.608 nan 8.370 nan 0.000 0.469 193 D N -0.269 120.141 120.400 0.017 0.000 2.472 193 D HA 0.156 4.796 4.640 -0.001 0.000 0.234 193 D C -2.006 174.307 176.300 0.022 0.000 1.088 193 D CA -2.235 51.775 54.000 0.017 0.000 0.882 193 D CB 1.773 42.580 40.800 0.012 0.000 1.037 193 D HN -0.208 nan 8.370 nan 0.000 0.520 194 P HA -0.161 nan 4.420 nan 0.000 0.219 194 P C 0.986 178.302 177.300 0.026 0.000 1.144 194 P CA 1.044 64.162 63.100 0.030 0.000 0.806 194 P CB 0.165 31.886 31.700 0.035 0.000 0.771 195 S N -2.581 113.133 115.700 0.023 0.000 2.605 195 S HA 0.098 4.567 4.470 -0.001 0.000 0.217 195 S C 0.666 175.276 174.600 0.017 0.000 0.958 195 S CA -0.189 58.023 58.200 0.020 0.000 0.919 195 S CB -0.543 62.667 63.200 0.018 0.000 0.780 195 S HN 0.016 nan 8.310 nan 0.000 0.507 196 K N 3.102 123.513 120.400 0.017 0.000 2.159 196 K HA 0.422 4.741 4.320 -0.001 0.000 0.266 196 K C -2.690 173.919 176.600 0.016 0.000 0.975 196 K CA -2.222 54.073 56.287 0.015 0.000 0.865 196 K CB 1.066 33.574 32.500 0.014 0.000 1.087 196 K HN 0.230 nan 8.250 nan 0.000 0.446 197 P HA -0.075 nan 4.420 nan 0.000 0.266 197 P C -0.498 176.810 177.300 0.013 0.000 1.195 197 P CA -0.088 63.020 63.100 0.014 0.000 0.768 197 P CB 0.576 32.282 31.700 0.010 0.000 0.838 198 Q N 1.571 121.380 119.800 0.015 0.000 2.310 198 Q HA -0.101 4.238 4.340 -0.001 0.000 0.315 198 Q C 0.226 176.230 176.000 0.007 0.000 1.081 198 Q CA 0.258 56.069 55.803 0.013 0.000 0.981 198 Q CB 0.164 28.910 28.738 0.013 0.000 1.184 198 Q HN 0.378 nan 8.270 nan 0.000 0.389 199 D N 5.724 126.128 120.400 0.006 0.000 2.412 199 D HA -0.002 4.638 4.640 -0.001 0.000 0.257 199 D C -1.700 174.598 176.300 -0.003 0.000 1.217 199 D CA -1.512 52.490 54.000 0.002 0.000 0.897 199 D CB 1.049 41.851 40.800 0.003 0.000 1.132 199 D HN 0.410 nan 8.370 nan 0.000 0.493 200 P HA -0.040 nan 4.420 nan 0.000 0.239 200 P C 0.305 177.599 177.300 -0.011 0.000 1.184 200 P CA 0.617 63.713 63.100 -0.008 0.000 0.760 200 P CB 0.294 31.991 31.700 -0.006 0.000 0.884 201 N N -0.512 118.182 118.700 -0.010 0.000 2.171 201 N HA 0.086 4.826 4.740 -0.001 0.000 0.212 201 N C 0.039 175.542 175.510 -0.013 0.000 1.184 201 N CA 0.002 53.045 53.050 -0.011 0.000 0.888 201 N CB 1.476 39.959 38.487 -0.007 0.000 1.038 201 N HN 0.026 nan 8.380 nan 0.000 0.517 202 V N -0.424 119.482 119.914 -0.013 0.000 2.483 202 V HA 0.392 4.511 4.120 -0.001 0.000 0.295 202 V C -0.406 175.671 176.094 -0.027 0.000 1.035 202 V CA -0.869 61.421 62.300 -0.016 0.000 0.896 202 V CB 1.759 33.578 31.823 -0.008 0.000 0.986 202 V HN -0.070 nan 8.190 nan 0.000 0.447 203 D N 5.318 125.697 120.400 -0.034 0.000 2.371 203 D HA 0.328 4.968 4.640 -0.001 0.000 0.256 203 D C -1.626 174.635 176.300 -0.066 0.000 1.193 203 D CA -1.662 52.306 54.000 -0.053 0.000 0.881 203 D CB 1.790 42.559 40.800 -0.052 0.000 1.143 203 D HN 0.401 nan 8.370 nan 0.000 0.473 204 P HA -0.136 nan 4.420 nan 0.000 0.218 204 P C 0.947 178.165 177.300 -0.136 0.000 1.148 204 P CA 1.525 64.561 63.100 -0.105 0.000 0.822 204 P CB 0.108 31.720 31.700 -0.147 0.000 0.784 205 A N -0.274 122.439 122.820 -0.177 0.000 1.972 205 A HA -0.199 4.121 4.320 -0.001 0.000 0.219 205 A C 2.214 179.747 177.584 -0.085 0.000 1.169 205 A CA 2.369 54.300 52.037 -0.176 0.000 0.635 205 A CB -2.014 16.881 19.000 -0.175 0.000 0.810 205 A HN 0.357 nan 8.150 nan 0.000 0.446 206 T N -3.230 111.288 114.554 -0.060 0.000 3.051 206 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 206 T C 1.210 175.906 174.700 -0.006 0.000 1.127 206 T CA 1.339 63.423 62.100 -0.027 0.000 1.107 206 T CB -0.163 68.694 68.868 -0.019 0.000 0.898 206 T HN 0.384 nan 8.240 nan 0.000 0.517 207 Q N 0.369 120.166 119.800 -0.005 0.000 2.204 207 Q HA 0.366 4.705 4.340 -0.001 0.000 0.209 207 Q C -0.229 175.790 176.000 0.032 0.000 0.861 207 Q CA -0.131 55.686 55.803 0.022 0.000 0.971 207 Q CB 0.391 29.143 28.738 0.023 0.000 1.095 207 Q HN 0.514 nan 8.270 nan 0.000 0.486 208 I N 1.147 121.733 120.570 0.027 0.000 2.331 208 I HA 0.470 4.640 4.170 -0.001 0.000 0.292 208 I C 0.072 176.185 176.117 -0.005 0.000 0.998 208 I CA -0.827 60.510 61.300 0.061 0.000 1.267 208 I CB 1.020 39.102 38.000 0.137 0.000 1.386 208 I HN -0.131 nan 8.210 nan 0.000 0.476 209 A N 6.706 129.492 122.820 -0.057 0.000 2.374 209 A HA 0.806 5.126 4.320 -0.001 0.000 0.317 209 A C -0.855 176.623 177.584 -0.177 0.000 1.094 209 A CA -0.521 51.404 52.037 -0.187 0.000 0.765 209 A CB 1.652 20.426 19.000 -0.377 0.000 1.268 209 A HN 0.393 nan 8.150 nan 0.000 0.438 210 V N 2.682 122.469 119.914 -0.213 0.000 2.409 210 V HA 0.437 4.556 4.120 -0.001 0.000 0.291 210 V C -0.532 175.399 176.094 -0.272 0.000 1.020 210 V CA -0.186 61.996 62.300 -0.197 0.000 0.848 210 V CB 1.052 32.789 31.823 -0.142 0.000 0.990 210 V HN 0.732 nan 8.190 nan 0.000 0.430 211 L N 5.425 126.493 121.223 -0.258 0.000 2.333 211 L HA 0.514 4.854 4.340 -0.001 0.000 0.280 211 L C -0.763 175.995 176.870 -0.188 0.000 1.004 211 L CA -0.730 53.961 54.840 -0.249 0.000 0.820 211 L CB 1.782 43.706 42.059 -0.226 0.000 1.247 211 L HN 0.390 nan 8.230 nan 0.000 0.416 212 L N 4.527 125.622 121.223 -0.215 0.000 2.380 212 L HA 0.400 4.739 4.340 -0.001 0.000 0.273 212 L C -0.145 176.691 176.870 -0.057 0.000 1.138 212 L CA 0.155 54.853 54.840 -0.236 0.000 0.832 212 L CB 1.373 43.101 42.059 -0.552 0.000 1.124 212 L HN 0.222 nan 8.230 nan 0.000 0.454 213 V N 2.307 122.233 119.914 0.019 0.000 2.569 213 V HA 0.571 4.690 4.120 -0.001 0.000 0.301 213 V C 0.085 176.277 176.094 0.162 0.000 1.044 213 V CA -0.655 61.739 62.300 0.156 0.000 0.874 213 V CB 1.987 33.915 31.823 0.175 0.000 1.002 213 V HN 0.934 nan 8.190 nan 0.000 0.424 214 T N 1.663 116.342 114.554 0.208 0.000 2.870 214 T HA 0.507 4.856 4.350 -0.001 0.000 0.277 214 T C 1.025 175.805 174.700 0.133 0.000 1.000 214 T CA -0.655 61.561 62.100 0.193 0.000 0.982 214 T CB 1.674 70.689 68.868 0.245 0.000 1.249 214 T HN 0.387 nan 8.240 nan 0.000 0.589 215 R N 0.090 120.655 120.500 0.108 0.000 2.096 215 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 215 R C 2.507 178.844 176.300 0.061 0.000 1.127 215 R CA 1.608 57.746 56.100 0.063 0.000 0.968 215 R CB -0.296 30.046 30.300 0.071 0.000 0.861 215 R HN 0.883 nan 8.270 nan 0.000 0.440 216 E N 0.106 120.354 120.200 0.080 0.000 2.051 216 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 216 E C 1.343 177.987 176.600 0.072 0.000 0.991 216 E CA 1.942 58.383 56.400 0.068 0.000 0.799 216 E CB 0.058 29.800 29.700 0.071 0.000 0.748 216 E HN 0.219 nan 8.360 nan 0.000 0.449 217 T N 1.292 115.919 114.554 0.121 0.000 2.699 217 T HA -0.205 4.144 4.350 -0.001 0.000 0.268 217 T C 1.916 176.665 174.700 0.083 0.000 1.036 217 T CA 1.776 63.956 62.100 0.134 0.000 1.147 217 T CB -0.312 68.730 68.868 0.289 0.000 0.862 217 T HN 0.208 nan 8.240 nan 0.000 0.446 218 I N 1.384 122.058 120.570 0.173 0.000 2.202 218 I HA -0.126 4.043 4.170 -0.001 0.000 0.242 218 I C 2.997 179.130 176.117 0.027 0.000 1.091 218 I CA 1.003 62.383 61.300 0.133 0.000 1.368 218 I CB -0.612 37.306 38.000 -0.137 0.000 1.058 218 I HN 0.197 nan 8.210 nan 0.000 0.410 219 A N 1.410 124.240 122.820 0.016 0.000 1.884 219 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 219 A C 1.918 179.496 177.584 -0.011 0.000 1.197 219 A CA 2.299 54.343 52.037 0.011 0.000 0.637 219 A CB -0.875 18.136 19.000 0.018 0.000 0.827 219 A HN 0.465 nan 8.150 nan 0.000 0.450 220 N N 0.714 119.397 118.700 -0.029 0.000 2.609 220 N HA -0.031 4.708 4.740 -0.001 0.000 0.190 220 N C -0.019 175.424 175.510 -0.112 0.000 1.157 220 N CA 0.362 53.377 53.050 -0.058 0.000 0.918 220 N CB -0.378 38.081 38.487 -0.045 0.000 0.978 220 N HN 0.538 nan 8.380 nan 0.000 0.448 221 N N 0.849 119.468 118.700 -0.136 0.000 2.472 221 N HA 0.160 4.899 4.740 -0.001 0.000 0.289 221 N C -0.093 175.397 175.510 -0.034 0.000 1.156 221 N CA -0.499 52.459 53.050 -0.154 0.000 0.940 221 N CB 1.617 39.902 38.487 -0.336 0.000 1.200 221 N HN -0.100 nan 8.380 nan 0.000 0.511 222 K N 1.031 121.423 120.400 -0.014 0.000 2.580 222 K HA -0.114 4.205 4.320 -0.001 0.000 0.278 222 K C 1.364 178.012 176.600 0.080 0.000 0.960 222 K CA 0.416 56.721 56.287 0.030 0.000 0.988 222 K CB 0.744 33.267 32.500 0.039 0.000 0.887 222 K HN 0.373 nan 8.250 nan 0.000 0.509 223 K N 1.919 122.363 120.400 0.074 0.000 2.097 223 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 223 K C 1.133 177.804 176.600 0.119 0.000 1.049 223 K CA 2.012 58.358 56.287 0.097 0.000 0.933 223 K CB -0.047 32.496 32.500 0.071 0.000 0.717 223 K HN 0.724 nan 8.250 nan 0.000 0.442 224 D N -0.368 120.088 120.400 0.093 0.000 2.363 224 D HA -0.058 4.582 4.640 -0.001 0.000 0.220 224 D C 1.370 177.738 176.300 0.114 0.000 0.994 224 D CA 0.633 54.680 54.000 0.079 0.000 0.890 224 D CB -0.044 40.788 40.800 0.052 0.000 0.906 224 D HN 0.072 nan 8.370 nan 0.000 0.530 225 A N -0.671 122.264 122.820 0.191 0.000 2.066 225 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 225 A C 0.402 178.234 177.584 0.414 0.000 1.157 225 A CA 0.525 52.748 52.037 0.310 0.000 0.670 225 A CB -0.561 18.640 19.000 0.335 0.000 0.804 225 A HN 0.401 nan 8.150 nan 0.000 0.453 226 Y N 0.442 120.823 120.300 0.135 0.000 2.400 226 Y HA 0.435 4.980 4.550 -0.009 0.000 0.335 226 Y C -0.770 175.039 175.900 -0.152 0.000 1.066 226 Y CA -0.690 57.352 58.100 -0.097 0.000 1.285 226 Y CB 0.596 39.073 38.460 0.029 0.000 1.103 226 Y HN 0.250 nan 8.280 nan 0.000 0.490 227 Q N 5.782 125.329 119.800 -0.421 0.000 2.312 227 Q HA 0.483 4.822 4.340 -0.001 0.000 0.263 227 Q C -0.967 174.699 176.000 -0.556 0.000 0.995 227 Q CA -1.193 54.401 55.803 -0.349 0.000 0.853 227 Q CB 2.555 31.152 28.738 -0.236 0.000 1.300 227 Q HN 0.511 nan 8.270 nan 0.000 0.448 228 I N 3.885 124.177 120.570 -0.464 0.000 2.312 228 I HA 0.066 4.235 4.170 -0.001 0.000 0.291 228 I C 0.758 176.645 176.117 -0.383 0.000 1.031 228 I CA 0.103 61.081 61.300 -0.536 0.000 1.293 228 I CB 0.653 38.177 38.000 -0.794 0.000 1.403 228 I HN 0.691 nan 8.210 nan 0.000 0.484 229 L N 5.510 126.485 121.223 -0.414 0.000 2.585 229 L HA 0.441 4.781 4.340 -0.001 0.000 0.226 229 L C 0.930 177.656 176.870 -0.241 0.000 1.113 229 L CA 0.001 54.620 54.840 -0.367 0.000 0.876 229 L CB 0.027 41.721 42.059 -0.609 0.000 1.072 229 L HN 0.799 nan 8.230 nan 0.000 0.468 230 G N 0.032 108.715 108.800 -0.195 0.000 2.338 230 G HA2 0.379 4.338 3.960 -0.001 0.000 0.295 230 G HA3 0.379 4.338 3.960 -0.001 0.000 0.295 230 G C -1.927 172.923 174.900 -0.082 0.000 1.461 230 G CA -0.473 44.571 45.100 -0.092 0.000 0.817 230 G HN -0.122 nan 8.290 nan 0.000 0.556 231 E N 0.688 120.871 120.200 -0.028 0.000 2.409 231 E HA 0.583 4.932 4.350 -0.001 0.000 0.259 231 E C -2.516 174.068 176.600 -0.027 0.000 0.932 231 E CA -1.376 55.021 56.400 -0.004 0.000 0.809 231 E CB 1.640 31.414 29.700 0.125 0.000 1.341 231 E HN 0.340 nan 8.360 nan 0.000 0.405 232 P HA 0.039 nan 4.420 nan 0.000 0.265 232 P C -0.737 176.567 177.300 0.007 0.000 1.187 232 P CA 0.075 63.121 63.100 -0.089 0.000 0.766 232 P CB 0.562 32.139 31.700 -0.205 0.000 0.820 233 E N 2.633 122.849 120.200 0.027 0.000 2.089 233 E HA 0.237 4.586 4.350 -0.001 0.000 0.284 233 E C -0.169 176.475 176.600 0.074 0.000 1.023 233 E CA -0.228 56.202 56.400 0.049 0.000 0.819 233 E CB 0.444 30.167 29.700 0.038 0.000 1.076 233 E HN 0.382 nan 8.360 nan 0.000 0.396 234 L N 1.364 122.639 121.223 0.088 0.000 2.357 234 L HA 0.308 4.648 4.340 -0.001 0.000 0.273 234 L C 1.610 178.515 176.870 0.059 0.000 1.080 234 L CA -0.518 54.387 54.840 0.108 0.000 0.803 234 L CB 1.180 43.320 42.059 0.135 0.000 1.174 234 L HN 0.513 nan 8.230 nan 0.000 0.443 235 A N 2.403 125.249 122.820 0.043 0.000 1.940 235 A HA 0.097 4.416 4.320 -0.001 0.000 0.219 235 A C 0.967 178.534 177.584 -0.028 0.000 1.176 235 A CA 1.713 53.752 52.037 0.004 0.000 0.631 235 A CB -0.415 18.579 19.000 -0.011 0.000 0.814 235 A HN 0.866 nan 8.150 nan 0.000 0.446 236 G N -4.811 103.970 108.800 -0.033 0.000 2.708 236 G HA2 0.469 4.429 3.960 -0.001 0.000 0.289 236 G HA3 0.469 4.429 3.960 -0.001 0.000 0.289 236 G C -0.543 174.321 174.900 -0.059 0.000 1.416 236 G CA -0.116 44.908 45.100 -0.126 0.000 0.829 236 G HN 0.423 nan 8.290 nan 0.000 0.480 237 H N -0.623 118.411 119.070 -0.061 0.000 2.604 237 H HA -0.176 4.379 4.556 -0.001 0.000 0.321 237 H C 1.665 176.972 175.328 -0.036 0.000 1.132 237 H CA 1.070 57.097 56.048 -0.036 0.000 1.129 237 H CB -1.256 28.507 29.762 0.001 0.000 1.526 237 H HN 0.724 nan 8.280 nan 0.000 0.415 238 I N -1.944 118.609 120.570 -0.028 0.000 3.176 238 I HA -0.083 4.086 4.170 -0.001 0.000 0.275 238 I C 1.902 178.002 176.117 -0.028 0.000 1.298 238 I CA 1.605 62.897 61.300 -0.012 0.000 1.445 238 I CB -0.004 37.988 38.000 -0.013 0.000 1.075 238 I HN 0.248 nan 8.210 nan 0.000 0.482 239 T N -2.554 111.942 114.554 -0.096 0.000 3.145 239 T HA 0.148 4.497 4.350 -0.001 0.000 0.255 239 T C 0.720 175.506 174.700 0.144 0.000 1.039 239 T CA -0.117 61.943 62.100 -0.068 0.000 0.928 239 T CB -0.372 68.276 68.868 -0.366 0.000 1.029 239 T HN 0.315 nan 8.240 nan 0.000 0.554 240 T N 1.353 115.956 114.554 0.082 0.000 2.927 240 T HA 0.575 4.924 4.350 -0.001 0.000 0.281 240 T C -0.712 173.854 174.700 -0.223 0.000 0.998 240 T CA -0.508 61.575 62.100 -0.030 0.000 1.019 240 T CB 1.439 70.316 68.868 0.015 0.000 1.061 240 T HN 0.297 nan 8.240 nan 0.000 0.518 241 S N 0.841 116.148 115.700 -0.655 0.000 2.561 241 S HA 0.692 5.161 4.470 -0.001 0.000 0.303 241 S C -0.277 174.117 174.600 -0.342 0.000 1.110 241 S CA -0.387 57.493 58.200 -0.534 0.000 1.034 241 S CB 0.840 63.489 63.200 -0.919 0.000 1.010 241 S HN 1.005 nan 8.310 nan 0.000 0.482 242 G N 5.321 114.035 108.800 -0.143 0.000 3.948 242 G HA2 0.433 4.392 3.960 -0.001 0.000 0.300 242 G HA3 0.433 4.392 3.960 -0.001 0.000 0.300 242 G C -3.043 171.793 174.900 -0.108 0.000 1.318 242 G CA -1.070 43.986 45.100 -0.072 0.000 0.768 242 G HN 0.559 nan 8.290 nan 0.000 0.504 243 P HA 0.011 nan 4.420 nan 0.000 0.272 243 P C -0.600 176.576 177.300 -0.207 0.000 1.254 243 P CA -0.035 62.945 63.100 -0.201 0.000 0.795 243 P CB 0.835 32.337 31.700 -0.331 0.000 1.022 244 H N -0.486 118.380 119.070 -0.340 0.000 2.690 244 H HA 0.304 4.861 4.556 0.001 0.000 0.289 244 H C -0.626 174.483 175.328 -0.364 0.000 1.089 244 H CA -0.474 55.376 56.048 -0.331 0.000 1.299 244 H CB 0.158 29.739 29.762 -0.302 0.000 1.405 244 H HN 0.198 nan 8.280 nan 0.000 0.463 245 T N 5.560 120.032 114.554 -0.136 0.000 2.902 245 T HA 0.283 4.633 4.350 -0.001 0.000 0.283 245 T C -0.260 174.226 174.700 -0.356 0.000 1.009 245 T CA -0.766 61.063 62.100 -0.451 0.000 1.051 245 T CB 1.382 69.876 68.868 -0.624 0.000 0.999 245 T HN 0.597 nan 8.240 nan 0.000 0.474 246 R N 1.900 122.074 120.500 -0.543 0.000 2.480 246 R HA 0.503 4.842 4.340 -0.001 0.000 0.306 246 R C -1.655 174.387 176.300 -0.429 0.000 0.958 246 R CA -0.628 55.277 56.100 -0.326 0.000 0.861 246 R CB 0.723 30.878 30.300 -0.242 0.000 1.171 246 R HN 0.516 nan 8.270 nan 0.000 0.445 247 F N 2.222 122.103 119.950 -0.114 0.000 2.411 247 F HA 0.344 4.868 4.527 -0.004 0.000 0.352 247 F C 0.059 175.895 175.800 0.059 0.000 1.123 247 F CA -0.522 57.466 58.000 -0.020 0.000 1.044 247 F CB 2.432 41.409 39.000 -0.039 0.000 1.135 247 F HN 0.300 nan 8.300 nan 0.000 0.461 248 T N 3.337 118.055 114.554 0.273 0.000 2.864 248 T HA 0.214 4.563 4.350 -0.001 0.000 0.310 248 T C -0.389 174.467 174.700 0.260 0.000 1.040 248 T CA -0.798 61.425 62.100 0.205 0.000 0.977 248 T CB 0.918 69.859 68.868 0.122 0.000 0.976 248 T HN 0.527 nan 8.240 nan 0.000 0.459 249 E N 0.999 121.337 120.200 0.229 0.000 2.269 249 E HA -0.213 4.136 4.350 -0.001 0.000 0.223 249 E C -0.481 176.312 176.600 0.321 0.000 1.244 249 E CA 0.338 56.865 56.400 0.211 0.000 0.713 249 E CB -1.265 28.553 29.700 0.197 0.000 1.178 249 E HN 0.731 nan 8.360 nan 0.000 0.370 250 F N 1.777 121.860 119.950 0.222 0.000 2.472 250 F HA 0.088 4.619 4.527 0.007 0.000 0.364 250 F C 1.133 177.052 175.800 0.199 0.000 1.090 250 F CA -0.161 58.018 58.000 0.297 0.000 1.188 250 F CB 0.444 39.716 39.000 0.454 0.000 1.105 250 F HN -0.003 nan 8.300 nan 0.000 0.536 251 H N 5.620 124.566 119.070 -0.206 0.000 2.580 251 H HA 0.469 5.033 4.556 0.013 0.000 0.322 251 H C -0.679 174.605 175.328 -0.074 0.000 1.082 251 H CA -0.618 55.383 56.048 -0.078 0.000 1.383 251 H CB 1.469 31.179 29.762 -0.087 0.000 1.450 251 H HN 0.331 nan 8.280 nan 0.000 0.505 252 V N 5.157 125.193 119.914 0.203 0.000 2.638 252 V HA 0.211 4.330 4.120 -0.001 0.000 0.306 252 V C -2.324 173.926 176.094 0.260 0.000 1.052 252 V CA -2.234 60.210 62.300 0.240 0.000 0.885 252 V CB 1.923 33.920 31.823 0.290 0.000 0.999 252 V HN 0.648 nan 8.190 nan 0.000 0.424 253 P HA 0.086 nan 4.420 nan 0.000 0.268 253 P C 0.570 178.052 177.300 0.303 0.000 1.204 253 P CA 0.207 63.446 63.100 0.231 0.000 0.768 253 P CB 0.392 32.199 31.700 0.179 0.000 0.842 254 H N 3.950 123.187 119.070 0.278 0.000 2.426 254 H HA -0.211 4.343 4.556 -0.003 0.000 0.298 254 H C 1.380 176.849 175.328 0.235 0.000 1.107 254 H CA 2.276 58.545 56.048 0.369 0.000 1.298 254 H CB -0.033 29.894 29.762 0.274 0.000 1.377 254 H HN 0.540 nan 8.280 nan 0.000 0.519 255 E N -0.821 119.442 120.200 0.104 0.000 2.515 255 E HA -0.106 4.243 4.350 -0.001 0.000 0.201 255 E C 1.073 177.706 176.600 0.055 0.000 1.071 255 E CA 0.953 57.378 56.400 0.041 0.000 0.880 255 E CB -0.180 29.590 29.700 0.117 0.000 0.828 255 E HN 0.624 nan 8.360 nan 0.000 0.540 256 N N 0.205 118.930 118.700 0.041 0.000 2.236 256 N HA 0.074 4.814 4.740 -0.001 0.000 0.196 256 N C -0.448 174.966 175.510 -0.161 0.000 1.114 256 N CA -0.419 52.629 53.050 -0.003 0.000 0.859 256 N CB 0.364 38.897 38.487 0.076 0.000 0.982 256 N HN 0.113 nan 8.380 nan 0.000 0.493 257 L N 2.218 123.305 121.223 -0.226 0.000 2.500 257 L HA 0.012 4.351 4.340 -0.001 0.000 0.272 257 L C 1.095 177.813 176.870 -0.253 0.000 1.149 257 L CA 0.250 54.888 54.840 -0.337 0.000 0.897 257 L CB 0.694 42.499 42.059 -0.423 0.000 1.178 257 L HN 0.066 nan 8.230 nan 0.000 0.473 258 L N 6.304 127.380 121.223 -0.245 0.000 2.141 258 L HA 0.036 4.375 4.340 -0.001 0.000 0.209 258 L C 0.724 177.510 176.870 -0.139 0.000 1.094 258 L CA 1.472 56.197 54.840 -0.193 0.000 0.763 258 L CB -0.153 41.787 42.059 -0.197 0.000 0.908 258 L HN 0.923 nan 8.230 nan 0.000 0.437 259 C N -5.359 113.856 119.300 -0.141 0.000 3.233 259 C HA 0.455 4.914 4.460 -0.001 0.000 0.358 259 C C 0.050 174.994 174.990 -0.077 0.000 1.461 259 C CA -0.552 58.412 59.018 -0.090 0.000 1.180 259 C CB 0.457 28.151 27.740 -0.076 0.000 1.604 259 C HN 0.153 nan 8.230 nan 0.000 0.437 260 T N 2.835 117.372 114.554 -0.028 0.000 2.834 260 T HA 0.464 4.813 4.350 -0.001 0.000 0.298 260 T C -2.530 172.162 174.700 -0.015 0.000 0.966 260 T CA 0.091 62.198 62.100 0.013 0.000 1.141 260 T CB 0.048 68.939 68.868 0.038 0.000 0.905 260 T HN 0.712 nan 8.240 nan 0.000 0.535 261 P HA 0.383 nan 4.420 nan 0.000 0.264 261 P C 0.710 178.012 177.300 0.003 0.000 1.183 261 P CA 0.739 63.821 63.100 -0.030 0.000 0.763 261 P CB 0.365 32.069 31.700 0.006 0.000 0.807 262 G N 0.868 109.663 108.800 -0.008 0.000 2.260 262 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.250 262 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.250 262 G C 0.337 175.225 174.900 -0.020 0.000 1.340 262 G CA -0.521 44.575 45.100 -0.007 0.000 1.056 262 G HN 0.379 nan 8.290 nan 0.000 0.471 263 L N 0.295 121.502 121.223 -0.027 0.000 2.201 263 L HA 0.047 4.387 4.340 -0.001 0.000 0.212 263 L C 2.867 179.710 176.870 -0.046 0.000 1.105 263 L CA 1.631 56.447 54.840 -0.039 0.000 0.775 263 L CB -0.351 41.684 42.059 -0.039 0.000 0.913 263 L HN 0.505 nan 8.230 nan 0.000 0.440 264 K N 0.141 120.514 120.400 -0.044 0.000 2.103 264 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 264 K C 2.266 178.831 176.600 -0.058 0.000 1.052 264 K CA 1.155 57.406 56.287 -0.060 0.000 0.945 264 K CB -0.118 32.350 32.500 -0.053 0.000 0.722 264 K HN 0.267 nan 8.250 nan 0.000 0.443 265 A N 0.804 123.599 122.820 -0.040 0.000 1.897 265 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 265 A C 2.124 179.722 177.584 0.023 0.000 1.181 265 A CA 1.076 53.095 52.037 -0.030 0.000 0.620 265 A CB -0.387 18.590 19.000 -0.039 0.000 0.821 265 A HN 0.187 nan 8.150 nan 0.000 0.443 266 Q N 0.111 119.934 119.800 0.039 0.000 2.124 266 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 266 Q C 2.049 178.089 176.000 0.067 0.000 0.977 266 Q CA 1.994 57.855 55.803 0.098 0.000 0.850 266 Q CB -0.792 27.944 28.738 -0.003 0.000 0.901 266 Q HN 0.565 nan 8.270 nan 0.000 0.429 267 G N 0.459 109.242 108.800 -0.028 0.000 2.422 267 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.218 267 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.218 267 G C 1.557 176.373 174.900 -0.140 0.000 1.140 267 G CA 0.427 45.459 45.100 -0.113 0.000 0.775 267 G HN 0.335 nan 8.290 nan 0.000 0.545 268 L N 0.151 121.320 121.223 -0.091 0.000 2.109 268 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 268 L C 2.944 179.784 176.870 -0.049 0.000 1.086 268 L CA 0.248 55.029 54.840 -0.100 0.000 0.760 268 L CB -0.374 41.629 42.059 -0.093 0.000 0.910 268 L HN 0.074 nan 8.230 nan 0.000 0.437 269 V N -0.030 119.907 119.914 0.038 0.000 2.237 269 V HA -0.324 3.795 4.120 -0.001 0.000 0.245 269 V C 2.466 178.687 176.094 0.212 0.000 1.046 269 V CA 2.084 64.458 62.300 0.123 0.000 1.007 269 V CB -0.511 31.447 31.823 0.226 0.000 0.638 269 V HN 0.496 nan 8.190 nan 0.000 0.445 270 E N -0.085 120.247 120.200 0.219 0.000 2.114 270 E HA -0.271 4.079 4.350 -0.001 0.000 0.199 270 E C 2.160 178.934 176.600 0.290 0.000 1.008 270 E CA 2.158 58.719 56.400 0.268 0.000 0.810 270 E CB -0.104 29.742 29.700 0.244 0.000 0.739 270 E HN 0.691 nan 8.360 nan 0.000 0.456 271 T N 0.244 114.845 114.554 0.078 0.000 2.896 271 T HA 0.007 4.357 4.350 -0.001 0.000 0.263 271 T C 1.859 176.614 174.700 0.092 0.000 1.050 271 T CA 0.924 63.053 62.100 0.049 0.000 1.140 271 T CB -0.202 68.460 68.868 -0.343 0.000 0.877 271 T HN 0.310 nan 8.240 nan 0.000 0.457 272 A N 1.237 124.041 122.820 -0.027 0.000 1.865 272 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 272 A C 1.974 179.458 177.584 -0.166 0.000 1.191 272 A CA 1.409 53.356 52.037 -0.149 0.000 0.623 272 A CB -1.143 17.682 19.000 -0.291 0.000 0.826 272 A HN 0.497 nan 8.150 nan 0.000 0.444 273 F N -0.150 119.775 119.950 -0.042 0.000 2.365 273 F HA -0.008 4.518 4.527 -0.002 0.000 0.300 273 F C 2.642 178.436 175.800 -0.011 0.000 1.090 273 F CA 0.670 58.630 58.000 -0.067 0.000 1.408 273 F CB 0.002 38.930 39.000 -0.120 0.000 1.060 273 F HN 0.282 nan 8.300 nan 0.000 0.534 274 A N -0.427 122.540 122.820 0.245 0.000 1.968 274 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 274 A C 2.161 179.814 177.584 0.116 0.000 1.169 274 A CA 1.107 53.254 52.037 0.184 0.000 0.638 274 A CB -0.509 18.661 19.000 0.285 0.000 0.812 274 A HN 0.334 nan 8.150 nan 0.000 0.446 275 M N 0.258 119.927 119.600 0.114 0.000 2.156 275 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 275 M C 2.508 178.810 176.300 0.003 0.000 1.067 275 M CA 1.715 57.048 55.300 0.055 0.000 1.131 275 M CB -0.179 32.446 32.600 0.041 0.000 1.368 275 M HN 0.619 nan 8.290 nan 0.000 0.416 276 S N 0.518 116.196 115.700 -0.037 0.000 2.399 276 S HA -0.088 4.381 4.470 -0.001 0.000 0.231 276 S C 2.047 176.621 174.600 -0.043 0.000 1.022 276 S CA 1.002 59.159 58.200 -0.072 0.000 0.983 276 S CB -0.737 62.373 63.200 -0.150 0.000 0.803 276 S HN 0.454 nan 8.310 nan 0.000 0.480 277 A N 2.365 125.187 122.820 0.003 0.000 1.883 277 A HA 0.147 4.466 4.320 -0.001 0.000 0.217 277 A C 2.570 180.158 177.584 0.006 0.000 1.186 277 A CA 2.077 54.118 52.037 0.007 0.000 0.624 277 A CB -1.551 17.465 19.000 0.028 0.000 0.822 277 A HN 0.891 nan 8.150 nan 0.000 0.444 278 A N -0.620 122.208 122.820 0.013 0.000 1.873 278 A HA 0.019 4.338 4.320 -0.001 0.000 0.215 278 A C 2.184 179.780 177.584 0.019 0.000 1.186 278 A CA 1.475 53.526 52.037 0.025 0.000 0.616 278 A CB -0.568 18.453 19.000 0.034 0.000 0.823 278 A HN 0.458 nan 8.150 nan 0.000 0.442 279 L N -0.749 120.474 121.223 0.000 0.000 2.156 279 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 279 L C 2.395 179.227 176.870 -0.062 0.000 1.095 279 L CA 0.542 55.375 54.840 -0.012 0.000 0.770 279 L CB -0.326 41.723 42.059 -0.016 0.000 0.914 279 L HN 0.227 nan 8.230 nan 0.000 0.439 280 V N 0.369 120.237 119.914 -0.077 0.000 2.688 280 V HA -0.251 3.868 4.120 -0.001 0.000 0.256 280 V C 2.453 178.450 176.094 -0.161 0.000 1.084 280 V CA 1.908 64.146 62.300 -0.103 0.000 1.103 280 V CB -0.839 30.960 31.823 -0.041 0.000 0.688 280 V HN 0.603 nan 8.190 nan 0.000 0.480 281 G N -0.747 107.998 108.800 -0.091 0.000 2.408 281 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 281 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 281 G C 1.737 176.562 174.900 -0.126 0.000 1.150 281 G CA 0.860 45.906 45.100 -0.089 0.000 0.776 281 G HN 0.617 nan 8.290 nan 0.000 0.542 282 A N 0.637 123.399 122.820 -0.097 0.000 1.930 282 A HA 0.064 4.384 4.320 -0.001 0.000 0.217 282 A C 2.435 179.890 177.584 -0.214 0.000 1.175 282 A CA 1.658 53.650 52.037 -0.074 0.000 0.627 282 A CB -0.331 18.681 19.000 0.021 0.000 0.815 282 A HN 0.390 nan 8.150 nan 0.000 0.443 283 M N -0.384 118.931 119.600 -0.475 0.000 2.080 283 M HA -0.179 4.300 4.480 -0.001 0.000 0.260 283 M C 2.558 178.436 176.300 -0.703 0.000 1.068 283 M CA 1.692 56.437 55.300 -0.926 0.000 1.109 283 M CB -0.473 31.370 32.600 -1.262 0.000 1.342 283 M HN 0.457 nan 8.290 nan 0.000 0.405 284 A N 0.597 122.962 122.820 -0.758 0.000 1.877 284 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 284 A C 2.093 179.596 177.584 -0.135 0.000 1.186 284 A CA 1.560 53.284 52.037 -0.522 0.000 0.620 284 A CB -0.993 17.806 19.000 -0.335 0.000 0.822 284 A HN 0.467 nan 8.150 nan 0.000 0.443 285 I N -0.151 120.348 120.570 -0.118 0.000 2.208 285 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 285 I C 2.685 178.819 176.117 0.028 0.000 1.097 285 I CA 1.187 62.463 61.300 -0.041 0.000 1.363 285 I CB -0.691 37.280 38.000 -0.048 0.000 1.051 285 I HN 0.402 nan 8.210 nan 0.000 0.413 286 G N 0.192 109.027 108.800 0.057 0.000 2.453 286 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.215 286 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.215 286 G C 1.638 176.646 174.900 0.181 0.000 1.201 286 G CA 1.447 46.640 45.100 0.155 0.000 0.784 286 G HN 0.273 nan 8.290 nan 0.000 0.545 287 T N 1.653 116.347 114.554 0.233 0.000 2.653 287 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 287 T C 2.704 177.512 174.700 0.180 0.000 1.035 287 T CA 1.952 64.204 62.100 0.252 0.000 1.154 287 T CB -0.395 68.724 68.868 0.418 0.000 0.862 287 T HN 0.396 nan 8.240 nan 0.000 0.441 288 A N 0.782 123.697 122.820 0.158 0.000 2.016 288 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 288 A C 2.252 179.933 177.584 0.161 0.000 1.162 288 A CA 1.161 53.282 52.037 0.140 0.000 0.662 288 A CB -0.437 18.615 19.000 0.087 0.000 0.812 288 A HN 0.397 nan 8.150 nan 0.000 0.450 289 R N -0.230 120.355 120.500 0.142 0.000 2.092 289 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 289 R C 2.276 178.703 176.300 0.212 0.000 1.119 289 R CA 1.281 57.493 56.100 0.186 0.000 0.970 289 R CB -0.336 30.045 30.300 0.135 0.000 0.864 289 R HN 0.431 nan 8.270 nan 0.000 0.440 290 A N 0.872 123.774 122.820 0.137 0.000 1.883 290 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 290 A C 2.362 179.963 177.584 0.028 0.000 1.186 290 A CA 1.788 53.863 52.037 0.064 0.000 0.624 290 A CB -0.877 18.142 19.000 0.031 0.000 0.822 290 A HN 0.523 nan 8.150 nan 0.000 0.444 291 A N -0.989 121.887 122.820 0.093 0.000 1.883 291 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 291 A C 2.095 179.869 177.584 0.317 0.000 1.186 291 A CA 1.794 53.953 52.037 0.203 0.000 0.624 291 A CB -0.829 18.368 19.000 0.329 0.000 0.822 291 A HN 0.839 nan 8.150 nan 0.000 0.444 292 F N 0.896 120.928 119.950 0.136 0.000 2.134 292 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 292 F C 2.125 177.989 175.800 0.107 0.000 1.097 292 F CA 2.251 60.322 58.000 0.118 0.000 1.264 292 F CB -0.322 38.721 39.000 0.072 0.000 1.001 292 F HN 0.371 nan 8.300 nan 0.000 0.479 293 E N -0.072 120.079 120.200 -0.083 0.000 2.072 293 E HA -0.228 4.121 4.350 -0.001 0.000 0.190 293 E C 2.148 178.662 176.600 -0.142 0.000 0.982 293 E CA 1.188 57.459 56.400 -0.215 0.000 0.803 293 E CB -0.272 29.419 29.700 -0.016 0.000 0.755 293 E HN 0.575 nan 8.360 nan 0.000 0.453 294 E N 0.751 120.911 120.200 -0.067 0.000 2.033 294 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 294 E C 2.037 178.709 176.600 0.121 0.000 1.011 294 E CA 1.396 57.778 56.400 -0.030 0.000 0.815 294 E CB -0.121 29.436 29.700 -0.238 0.000 0.755 294 E HN 0.228 nan 8.360 nan 0.000 0.451 295 A N 0.683 123.648 122.820 0.241 0.000 1.908 295 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 295 A C 2.173 179.802 177.584 0.074 0.000 1.181 295 A CA 1.601 53.767 52.037 0.214 0.000 0.627 295 A CB -0.784 18.322 19.000 0.177 0.000 0.818 295 A HN 0.404 nan 8.150 nan 0.000 0.445 296 L N -0.195 120.935 121.223 -0.156 0.000 2.017 296 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 296 L C 2.389 179.196 176.870 -0.104 0.000 1.073 296 L CA 2.009 56.706 54.840 -0.238 0.000 0.745 296 L CB -0.498 41.197 42.059 -0.607 0.000 0.894 296 L HN 0.146 nan 8.230 nan 0.000 0.432 297 V N -0.642 119.227 119.914 -0.076 0.000 2.407 297 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 297 V C 2.267 178.366 176.094 0.007 0.000 1.055 297 V CA 1.988 64.261 62.300 -0.044 0.000 1.049 297 V CB -0.805 30.998 31.823 -0.033 0.000 0.662 297 V HN 0.542 nan 8.190 nan 0.000 0.455 298 F N 1.610 121.535 119.950 -0.041 0.000 2.075 298 F HA -0.155 4.372 4.527 -0.001 0.000 0.297 298 F C 2.327 178.112 175.800 -0.024 0.000 1.113 298 F CA 1.724 59.719 58.000 -0.008 0.000 1.218 298 F CB -0.513 38.517 39.000 0.050 0.000 0.984 298 F HN 0.078 nan 8.300 nan 0.000 0.472 299 A N -0.319 122.594 122.820 0.154 0.000 2.076 299 A HA -0.192 4.127 4.320 -0.001 0.000 0.220 299 A C 2.021 179.557 177.584 -0.081 0.000 1.160 299 A CA 1.753 53.827 52.037 0.062 0.000 0.653 299 A CB -0.648 18.420 19.000 0.114 0.000 0.801 299 A HN 0.519 nan 8.150 nan 0.000 0.455 300 K N -0.457 119.845 120.400 -0.164 0.000 2.374 300 K HA 0.059 4.378 4.320 -0.001 0.000 0.196 300 K C 1.085 177.301 176.600 -0.640 0.000 1.023 300 K CA 0.723 56.834 56.287 -0.294 0.000 1.103 300 K CB 0.315 32.698 32.500 -0.195 0.000 0.848 300 K HN 0.538 nan 8.250 nan 0.000 0.528 301 S N -0.571 114.822 115.700 -0.510 0.000 2.900 301 S HA 0.145 4.614 4.470 -0.001 0.000 0.253 301 S C -0.517 173.910 174.600 -0.287 0.000 1.029 301 S CA -0.629 57.279 58.200 -0.486 0.000 1.096 301 S CB 0.530 63.567 63.200 -0.272 0.000 1.067 301 S HN 0.011 nan 8.310 nan 0.000 0.610 302 D N 1.313 121.572 120.400 -0.236 0.000 2.970 302 D HA 0.250 4.889 4.640 -0.001 0.000 0.230 302 D C 0.484 176.741 176.300 -0.072 0.000 1.276 302 D CA -0.027 53.809 54.000 -0.274 0.000 0.910 302 D CB 2.398 42.647 40.800 -0.918 0.000 1.590 302 D HN 0.157 nan 8.370 nan 0.000 0.551 303 T N 0.749 115.296 114.554 -0.011 0.000 3.065 303 T HA 0.074 4.424 4.350 -0.001 0.000 0.252 303 T C 1.147 175.874 174.700 0.046 0.000 1.099 303 T CA 0.049 62.155 62.100 0.010 0.000 1.063 303 T CB 0.178 69.018 68.868 -0.047 0.000 0.948 303 T HN 0.503 nan 8.240 nan 0.000 0.506 304 R N 0.637 121.154 120.500 0.027 0.000 3.416 304 R HA -0.135 4.204 4.340 -0.001 0.000 0.263 304 R C 1.141 177.479 176.300 0.062 0.000 1.053 304 R CA 0.960 57.109 56.100 0.081 0.000 0.705 304 R CB -2.030 28.356 30.300 0.143 0.000 1.124 304 R HN 1.167 nan 8.270 nan 0.000 0.444 305 G N -3.140 105.683 108.800 0.037 0.000 2.162 305 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 305 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 305 G C 0.538 175.452 174.900 0.023 0.000 0.976 305 G CA 0.370 45.486 45.100 0.026 0.000 0.655 305 G HN 0.971 nan 8.290 nan 0.000 0.533 306 G N -0.867 107.953 108.800 0.034 0.000 2.828 306 G HA2 0.665 4.624 3.960 -0.001 0.000 0.244 306 G HA3 0.665 4.624 3.960 -0.001 0.000 0.244 306 G C 1.097 175.995 174.900 -0.004 0.000 1.365 306 G CA 0.807 45.928 45.100 0.035 0.000 1.041 306 G HN 1.273 nan 8.290 nan 0.000 0.560 307 S N -1.660 114.033 115.700 -0.012 0.000 2.540 307 S HA 0.263 4.732 4.470 -0.001 0.000 0.218 307 S C 0.502 175.034 174.600 -0.113 0.000 0.977 307 S CA 0.098 58.265 58.200 -0.054 0.000 0.918 307 S CB -0.260 62.919 63.200 -0.034 0.000 0.806 307 S HN 0.779 nan 8.310 nan 0.000 0.496 308 K N -0.013 120.309 120.400 -0.131 0.000 2.533 308 K HA 0.381 4.701 4.320 -0.001 0.000 0.272 308 K C -1.435 175.032 176.600 -0.222 0.000 0.985 308 K CA -0.888 55.260 56.287 -0.233 0.000 0.876 308 K CB 0.506 32.891 32.500 -0.192 0.000 1.452 308 K HN 0.038 nan 8.250 nan 0.000 0.439 309 H N 1.947 120.947 119.070 -0.116 0.000 2.972 309 H HA 0.022 4.577 4.556 -0.001 0.000 0.343 309 H C 1.359 176.597 175.328 -0.150 0.000 1.054 309 H CA 0.576 56.553 56.048 -0.118 0.000 1.412 309 H CB 0.700 30.400 29.762 -0.104 0.000 1.385 309 H HN 0.720 nan 8.280 nan 0.000 0.600 310 I N 0.435 121.043 120.570 0.063 0.000 2.756 310 I HA -0.118 4.052 4.170 -0.001 0.000 0.262 310 I C 2.086 178.246 176.117 0.072 0.000 1.225 310 I CA 1.065 62.441 61.300 0.127 0.000 1.472 310 I CB -0.195 37.969 38.000 0.274 0.000 1.094 310 I HN 0.443 nan 8.210 nan 0.000 0.454 311 I N 1.516 122.107 120.570 0.036 0.000 2.916 311 I HA -0.169 4.001 4.170 -0.001 0.000 0.267 311 I C 1.877 177.984 176.117 -0.017 0.000 1.263 311 I CA 1.076 62.393 61.300 0.028 0.000 1.471 311 I CB -0.145 37.866 38.000 0.018 0.000 1.089 311 I HN 0.258 nan 8.210 nan 0.000 0.468 312 E N -0.158 119.970 120.200 -0.121 0.000 2.481 312 E HA 0.009 4.358 4.350 -0.001 0.000 0.195 312 E C 0.072 176.564 176.600 -0.179 0.000 1.047 312 E CA 0.283 56.588 56.400 -0.159 0.000 0.867 312 E CB -0.151 29.425 29.700 -0.206 0.000 0.858 312 E HN 0.528 nan 8.360 nan 0.000 0.513 313 H N 1.567 120.657 119.070 0.033 0.000 2.690 313 H HA 0.148 4.704 4.556 -0.001 0.000 0.314 313 H C 1.317 176.662 175.328 0.028 0.000 1.069 313 H CA 0.054 56.118 56.048 0.027 0.000 1.436 313 H CB 0.959 30.739 29.762 0.029 0.000 1.462 313 H HN 0.111 nan 8.280 nan 0.000 0.511 314 Q N 1.955 121.836 119.800 0.135 0.000 2.112 314 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 314 Q C 1.647 177.693 176.000 0.078 0.000 0.987 314 Q CA 1.820 57.672 55.803 0.082 0.000 0.858 314 Q CB 0.096 28.870 28.738 0.060 0.000 0.905 314 Q HN 0.516 nan 8.270 nan 0.000 0.420 315 S N 0.055 115.804 115.700 0.082 0.000 2.428 315 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 315 S C 2.094 176.736 174.600 0.069 0.000 1.014 315 S CA 0.693 58.928 58.200 0.058 0.000 0.957 315 S CB 0.054 63.275 63.200 0.034 0.000 0.784 315 S HN 0.139 nan 8.310 nan 0.000 0.499 316 V N 1.986 121.963 119.914 0.106 0.000 2.379 316 V HA -0.115 4.005 4.120 -0.001 0.000 0.245 316 V C 2.668 178.820 176.094 0.095 0.000 1.044 316 V CA 1.552 63.916 62.300 0.108 0.000 1.036 316 V CB -1.191 30.726 31.823 0.156 0.000 0.664 316 V HN 0.515 nan 8.190 nan 0.000 0.453 317 A N 0.131 123.006 122.820 0.091 0.000 1.883 317 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 317 A C 1.993 179.624 177.584 0.078 0.000 1.186 317 A CA 2.135 54.219 52.037 0.080 0.000 0.624 317 A CB -0.716 18.322 19.000 0.064 0.000 0.822 317 A HN 0.525 nan 8.150 nan 0.000 0.444 318 D N 0.040 120.479 120.400 0.065 0.000 2.116 318 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 318 D C 1.941 178.276 176.300 0.058 0.000 0.998 318 D CA 1.363 55.395 54.000 0.053 0.000 0.836 318 D CB -0.223 40.602 40.800 0.041 0.000 0.951 318 D HN 0.348 nan 8.370 nan 0.000 0.449 319 K N 0.347 120.785 120.400 0.062 0.000 2.032 319 K HA -0.099 4.221 4.320 -0.001 0.000 0.209 319 K C 2.452 179.118 176.600 0.110 0.000 1.048 319 K CA 0.603 56.931 56.287 0.068 0.000 0.927 319 K CB -0.582 31.951 32.500 0.055 0.000 0.712 319 K HN 0.266 nan 8.250 nan 0.000 0.441 320 L N 0.625 121.937 121.223 0.147 0.000 2.109 320 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 320 L C 2.490 179.507 176.870 0.245 0.000 1.086 320 L CA 0.717 55.716 54.840 0.266 0.000 0.760 320 L CB -0.449 41.757 42.059 0.244 0.000 0.910 320 L HN 0.074 nan 8.230 nan 0.000 0.437 321 I N 0.184 120.838 120.570 0.141 0.000 2.118 321 I HA -0.350 3.819 4.170 -0.001 0.000 0.241 321 I C 2.116 178.249 176.117 0.027 0.000 1.070 321 I CA 1.464 62.809 61.300 0.075 0.000 1.327 321 I CB -0.430 37.602 38.000 0.054 0.000 1.034 321 I HN 0.293 nan 8.210 nan 0.000 0.405 322 D N 0.259 120.681 120.400 0.036 0.000 2.144 322 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 322 D C 2.262 178.553 176.300 -0.016 0.000 0.984 322 D CA 1.152 55.159 54.000 0.012 0.000 0.834 322 D CB -0.439 40.375 40.800 0.023 0.000 0.955 322 D HN 0.380 nan 8.370 nan 0.000 0.465 323 C N 0.532 119.835 119.300 0.005 0.000 2.429 323 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 323 C C 2.527 177.347 174.990 -0.284 0.000 1.262 323 C CA 0.450 59.440 59.018 -0.047 0.000 1.733 323 C CB -0.472 27.362 27.740 0.156 0.000 2.010 323 C HN 0.213 nan 8.230 nan 0.000 0.483 324 K N 1.376 121.555 120.400 -0.368 0.000 2.026 324 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 324 K C 1.599 178.026 176.600 -0.287 0.000 1.048 324 K CA 1.587 57.552 56.287 -0.536 0.000 0.929 324 K CB -0.726 31.592 32.500 -0.303 0.000 0.713 324 K HN 0.482 nan 8.250 nan 0.000 0.439 325 I N 0.417 120.894 120.570 -0.153 0.000 2.226 325 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 325 I C 2.338 178.415 176.117 -0.065 0.000 1.100 325 I CA 1.261 62.506 61.300 -0.090 0.000 1.374 325 I CB -0.159 37.817 38.000 -0.040 0.000 1.057 325 I HN 0.159 nan 8.210 nan 0.000 0.413 326 R N 0.297 120.754 120.500 -0.071 0.000 2.092 326 R HA -0.114 4.226 4.340 -0.001 0.000 0.231 326 R C 2.287 178.542 176.300 -0.075 0.000 1.119 326 R CA 1.201 57.274 56.100 -0.045 0.000 0.970 326 R CB -0.291 29.955 30.300 -0.089 0.000 0.864 326 R HN 0.352 nan 8.270 nan 0.000 0.440 327 L N 0.080 121.208 121.223 -0.158 0.000 2.072 327 L HA -0.125 4.214 4.340 -0.001 0.000 0.205 327 L C 2.466 179.236 176.870 -0.167 0.000 1.079 327 L CA 0.981 55.718 54.840 -0.172 0.000 0.752 327 L CB -0.247 41.655 42.059 -0.261 0.000 0.906 327 L HN 0.083 nan 8.230 nan 0.000 0.436 328 E N 0.225 120.315 120.200 -0.183 0.000 2.031 328 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 328 E C 2.161 178.661 176.600 -0.166 0.000 0.994 328 E CA 2.215 58.499 56.400 -0.193 0.000 0.800 328 E CB -0.239 29.354 29.700 -0.179 0.000 0.752 328 E HN 0.503 nan 8.360 nan 0.000 0.447 329 T N -2.134 112.373 114.554 -0.078 0.000 2.746 329 T HA -0.089 4.260 4.350 -0.001 0.000 0.267 329 T C 2.194 176.909 174.700 0.026 0.000 1.039 329 T CA 1.422 63.499 62.100 -0.039 0.000 1.142 329 T CB -0.593 68.283 68.868 0.014 0.000 0.866 329 T HN 0.006 nan 8.240 nan 0.000 0.444 330 S N 1.260 117.036 115.700 0.126 0.000 2.359 330 S HA -0.108 4.361 4.470 -0.001 0.000 0.224 330 S C 2.152 176.716 174.600 -0.060 0.000 1.035 330 S CA 1.422 59.686 58.200 0.107 0.000 1.018 330 S CB -0.417 62.797 63.200 0.024 0.000 0.876 330 S HN 0.554 nan 8.310 nan 0.000 0.448 331 R N 0.394 120.773 120.500 -0.203 0.000 2.066 331 R HA -0.038 4.301 4.340 -0.001 0.000 0.232 331 R C 2.044 178.014 176.300 -0.549 0.000 1.131 331 R CA 0.976 56.818 56.100 -0.430 0.000 0.955 331 R CB -0.396 29.548 30.300 -0.594 0.000 0.851 331 R HN 0.232 nan 8.270 nan 0.000 0.432 332 L N 1.017 121.996 121.223 -0.406 0.000 2.021 332 L HA -0.234 4.105 4.340 -0.001 0.000 0.215 332 L C 2.308 179.160 176.870 -0.030 0.000 1.074 332 L CA 1.493 56.209 54.840 -0.207 0.000 0.760 332 L CB -1.038 40.910 42.059 -0.185 0.000 0.889 332 L HN 0.285 nan 8.230 nan 0.000 0.433 333 L N -1.447 119.754 121.223 -0.037 0.000 2.056 333 L HA -0.117 4.223 4.340 -0.001 0.000 0.207 333 L C 2.426 179.340 176.870 0.074 0.000 1.078 333 L CA 1.272 56.123 54.840 0.017 0.000 0.749 333 L CB -0.445 41.617 42.059 0.006 0.000 0.901 333 L HN 0.013 nan 8.230 nan 0.000 0.433 334 V N -1.214 118.745 119.914 0.075 0.000 2.255 334 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 334 V C 2.272 178.546 176.094 0.301 0.000 1.051 334 V CA 2.106 64.499 62.300 0.154 0.000 1.018 334 V CB -0.895 31.019 31.823 0.151 0.000 0.641 334 V HN 0.548 nan 8.190 nan 0.000 0.445 335 W N 0.558 121.885 121.300 0.044 0.000 2.363 335 W HA -0.116 4.543 4.660 -0.001 0.000 0.296 335 W C 2.520 179.065 176.519 0.044 0.000 1.212 335 W CA 1.408 58.785 57.345 0.053 0.000 1.260 335 W CB -1.051 28.461 29.460 0.088 0.000 1.131 335 W HN 0.217 nan 8.180 nan 0.000 0.530 336 K N 0.886 121.449 120.400 0.272 0.000 2.032 336 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 336 K C 2.094 178.754 176.600 0.099 0.000 1.048 336 K CA 2.282 58.660 56.287 0.152 0.000 0.927 336 K CB -0.833 31.733 32.500 0.109 0.000 0.712 336 K HN -0.068 nan 8.250 nan 0.000 0.441 337 A N 0.356 123.235 122.820 0.098 0.000 1.898 337 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 337 A C 2.312 179.929 177.584 0.054 0.000 1.181 337 A CA 1.847 53.918 52.037 0.057 0.000 0.620 337 A CB -0.972 18.058 19.000 0.050 0.000 0.819 337 A HN 0.288 nan 8.150 nan 0.000 0.442 338 V N -3.052 116.910 119.914 0.081 0.000 2.515 338 V HA -0.135 3.984 4.120 -0.001 0.000 0.250 338 V C 2.133 178.250 176.094 0.039 0.000 1.058 338 V CA 2.586 64.920 62.300 0.057 0.000 1.064 338 V CB -1.705 30.153 31.823 0.058 0.000 0.675 338 V HN 0.372 nan 8.190 nan 0.000 0.461 339 T N 0.709 115.289 114.554 0.043 0.000 2.821 339 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 339 T C 1.925 176.635 174.700 0.018 0.000 1.046 339 T CA 2.208 64.321 62.100 0.021 0.000 1.139 339 T CB -0.486 68.396 68.868 0.023 0.000 0.871 339 T HN 0.691 nan 8.240 nan 0.000 0.454 340 T N 2.440 117.007 114.554 0.021 0.000 2.674 340 T HA 0.027 4.376 4.350 -0.001 0.000 0.265 340 T C 1.982 176.692 174.700 0.018 0.000 1.039 340 T CA 0.878 62.983 62.100 0.009 0.000 1.150 340 T CB -0.533 68.332 68.868 -0.005 0.000 0.864 340 T HN 0.229 nan 8.240 nan 0.000 0.427 341 L N 0.775 122.013 121.223 0.026 0.000 2.051 341 L HA -0.186 4.154 4.340 -0.001 0.000 0.214 341 L C 2.555 179.470 176.870 0.076 0.000 1.076 341 L CA 1.567 56.444 54.840 0.063 0.000 0.758 341 L CB -0.525 41.576 42.059 0.070 0.000 0.890 341 L HN 0.372 nan 8.230 nan 0.000 0.433 342 E N -1.048 119.180 120.200 0.046 0.000 2.481 342 E HA -0.105 4.245 4.350 -0.001 0.000 0.195 342 E C 0.227 176.845 176.600 0.030 0.000 1.047 342 E CA -0.071 56.349 56.400 0.034 0.000 0.867 342 E CB 0.042 29.752 29.700 0.015 0.000 0.858 342 E HN 0.277 nan 8.360 nan 0.000 0.513 343 D N 1.097 121.517 120.400 0.032 0.000 2.339 343 D HA 0.013 4.653 4.640 -0.001 0.000 0.241 343 D C 0.337 176.661 176.300 0.040 0.000 1.183 343 D CA 0.096 54.112 54.000 0.026 0.000 0.859 343 D CB 0.909 41.719 40.800 0.016 0.000 1.067 343 D HN -0.051 nan 8.370 nan 0.000 0.484 344 E N 2.221 122.441 120.200 0.033 0.000 2.358 344 E HA -0.048 4.301 4.350 -0.001 0.000 0.195 344 E C 1.513 178.136 176.600 0.038 0.000 1.010 344 E CA 0.366 56.789 56.400 0.039 0.000 0.856 344 E CB 0.243 29.958 29.700 0.026 0.000 0.795 344 E HN 0.574 nan 8.360 nan 0.000 0.504 345 A N 0.704 123.542 122.820 0.030 0.000 2.119 345 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 345 A C 0.933 178.538 177.584 0.034 0.000 1.153 345 A CA 0.373 52.427 52.037 0.028 0.000 0.692 345 A CB -0.105 18.907 19.000 0.020 0.000 0.799 345 A HN 0.072 nan 8.150 nan 0.000 0.458 346 L N 0.619 121.867 121.223 0.042 0.000 2.307 346 L HA 0.285 4.625 4.340 -0.001 0.000 0.282 346 L C 0.003 176.915 176.870 0.069 0.000 1.051 346 L CA -0.699 54.166 54.840 0.041 0.000 0.804 346 L CB 1.136 43.210 42.059 0.025 0.000 1.197 346 L HN 0.231 nan 8.230 nan 0.000 0.431 347 E N 1.869 122.106 120.200 0.062 0.000 2.442 347 E HA -0.157 4.192 4.350 -0.001 0.000 0.262 347 E C 0.389 177.065 176.600 0.127 0.000 1.004 347 E CA 0.237 56.695 56.400 0.097 0.000 0.928 347 E CB 0.848 30.588 29.700 0.067 0.000 0.937 347 E HN 0.640 nan 8.360 nan 0.000 0.446 348 W N 5.115 126.420 121.300 0.009 0.000 2.302 348 W HA -0.348 4.311 4.660 -0.001 0.000 0.320 348 W C 1.700 178.228 176.519 0.016 0.000 1.241 348 W CA 2.124 59.475 57.345 0.010 0.000 1.264 348 W CB -0.064 29.400 29.460 0.006 0.000 1.154 348 W HN 0.613 nan 8.180 nan 0.000 0.483 349 K N -0.012 120.310 120.400 -0.129 0.000 2.218 349 K HA -0.193 4.126 4.320 -0.001 0.000 0.205 349 K C 1.601 178.072 176.600 -0.216 0.000 1.046 349 K CA 1.994 58.148 56.287 -0.221 0.000 0.933 349 K CB -0.975 31.510 32.500 -0.025 0.000 0.728 349 K HN 0.141 nan 8.250 nan 0.000 0.454 350 V N 1.535 121.359 119.914 -0.149 0.000 2.453 350 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 350 V C 2.211 178.195 176.094 -0.184 0.000 1.048 350 V CA 1.702 63.932 62.300 -0.117 0.000 1.049 350 V CB -0.357 31.429 31.823 -0.061 0.000 0.672 350 V HN 0.352 nan 8.190 nan 0.000 0.457 351 K N -0.228 120.005 120.400 -0.278 0.000 2.057 351 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 351 K C 2.097 178.387 176.600 -0.516 0.000 1.050 351 K CA 1.329 57.412 56.287 -0.340 0.000 0.935 351 K CB -0.337 31.962 32.500 -0.334 0.000 0.715 351 K HN 0.264 nan 8.250 nan 0.000 0.439 352 L N 1.818 122.536 121.223 -0.842 0.000 2.017 352 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 352 L C 2.338 179.011 176.870 -0.330 0.000 1.073 352 L CA 1.805 56.211 54.840 -0.725 0.000 0.745 352 L CB -0.341 41.214 42.059 -0.839 0.000 0.894 352 L HN 0.184 nan 8.230 nan 0.000 0.432 353 E N -0.671 119.379 120.200 -0.250 0.000 2.118 353 E HA -0.299 4.050 4.350 -0.001 0.000 0.195 353 E C 2.150 178.692 176.600 -0.096 0.000 0.992 353 E CA 1.860 58.182 56.400 -0.131 0.000 0.804 353 E CB -0.128 29.540 29.700 -0.054 0.000 0.741 353 E HN 0.493 nan 8.360 nan 0.000 0.458 354 M N 0.503 120.039 119.600 -0.105 0.000 2.175 354 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 354 M C 1.987 178.259 176.300 -0.047 0.000 1.063 354 M CA 1.719 56.984 55.300 -0.058 0.000 1.119 354 M CB -0.334 32.236 32.600 -0.050 0.000 1.377 354 M HN 0.105 nan 8.290 nan 0.000 0.415 355 A N -0.126 122.646 122.820 -0.081 0.000 1.930 355 A HA -0.116 4.203 4.320 -0.001 0.000 0.217 355 A C 2.041 179.610 177.584 -0.026 0.000 1.175 355 A CA 1.748 53.756 52.037 -0.049 0.000 0.627 355 A CB -0.563 18.393 19.000 -0.074 0.000 0.815 355 A HN 0.518 nan 8.150 nan 0.000 0.443 356 M N -0.293 119.281 119.600 -0.045 0.000 2.086 356 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 356 M C 2.232 178.533 176.300 0.002 0.000 1.067 356 M CA 1.459 56.745 55.300 -0.024 0.000 1.116 356 M CB -1.684 30.890 32.600 -0.044 0.000 1.348 356 M HN 0.523 nan 8.290 nan 0.000 0.407 357 Q N -0.591 119.210 119.800 0.001 0.000 2.061 357 Q HA -0.154 4.185 4.340 -0.001 0.000 0.204 357 Q C 2.053 178.096 176.000 0.072 0.000 0.984 357 Q CA 2.207 58.028 55.803 0.029 0.000 0.846 357 Q CB -0.399 28.347 28.738 0.013 0.000 0.902 357 Q HN 0.517 nan 8.270 nan 0.000 0.421 358 T N 1.277 115.866 114.554 0.057 0.000 2.635 358 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 358 T C 1.744 176.498 174.700 0.090 0.000 1.040 358 T CA 1.252 63.402 62.100 0.084 0.000 1.156 358 T CB -0.154 68.747 68.868 0.056 0.000 0.863 358 T HN 0.124 nan 8.240 nan 0.000 0.430 359 K N 0.938 121.372 120.400 0.057 0.000 1.991 359 K HA -0.059 4.260 4.320 -0.001 0.000 0.212 359 K C 2.318 178.957 176.600 0.064 0.000 1.049 359 K CA 1.443 57.760 56.287 0.051 0.000 0.932 359 K CB -0.741 31.779 32.500 0.033 0.000 0.717 359 K HN 0.367 nan 8.250 nan 0.000 0.441 360 I N -0.010 120.600 120.570 0.066 0.000 2.118 360 I HA -0.344 3.825 4.170 -0.001 0.000 0.241 360 I C 2.538 178.709 176.117 0.090 0.000 1.070 360 I CA 1.849 63.191 61.300 0.069 0.000 1.327 360 I CB -0.524 37.514 38.000 0.064 0.000 1.034 360 I HN 0.200 nan 8.210 nan 0.000 0.405 361 Y N 1.644 121.949 120.300 0.007 0.000 2.163 361 Y HA -0.289 4.261 4.550 -0.001 0.000 0.288 361 Y C 2.949 178.851 175.900 0.003 0.000 1.136 361 Y CA 2.181 60.283 58.100 0.004 0.000 1.147 361 Y CB -0.703 37.757 38.460 -0.000 0.000 0.987 361 Y HN 0.323 nan 8.280 nan 0.000 0.509 362 T N -2.778 111.768 114.554 -0.013 0.000 2.746 362 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 362 T C 1.898 176.528 174.700 -0.117 0.000 1.039 362 T CA 2.071 64.109 62.100 -0.105 0.000 1.142 362 T CB -1.385 67.480 68.868 -0.005 0.000 0.866 362 T HN 0.554 nan 8.240 nan 0.000 0.444 363 T N 0.021 114.555 114.554 -0.035 0.000 2.812 363 T HA -0.098 4.251 4.350 -0.001 0.000 0.264 363 T C 1.730 176.430 174.700 0.000 0.000 1.042 363 T CA 1.300 63.421 62.100 0.034 0.000 1.140 363 T CB -0.699 68.239 68.868 0.116 0.000 0.870 363 T HN 0.222 nan 8.240 nan 0.000 0.445 364 D N 0.870 121.239 120.400 -0.052 0.000 2.117 364 D HA -0.018 4.621 4.640 -0.001 0.000 0.197 364 D C 2.228 178.456 176.300 -0.120 0.000 0.987 364 D CA 0.702 54.661 54.000 -0.068 0.000 0.829 364 D CB -0.485 40.277 40.800 -0.063 0.000 0.961 364 D HN 0.285 nan 8.370 nan 0.000 0.460 365 V N 0.730 120.496 119.914 -0.247 0.000 2.871 365 V HA -0.073 4.046 4.120 -0.001 0.000 0.256 365 V C 2.273 178.272 176.094 -0.159 0.000 1.082 365 V CA 1.216 63.342 62.300 -0.290 0.000 1.105 365 V CB -0.221 31.204 31.823 -0.663 0.000 0.713 365 V HN 0.145 nan 8.190 nan 0.000 0.473 366 A N -0.054 122.706 122.820 -0.100 0.000 1.883 366 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 366 A C 2.363 179.964 177.584 0.029 0.000 1.186 366 A CA 2.188 54.223 52.037 -0.003 0.000 0.624 366 A CB -0.683 18.365 19.000 0.081 0.000 0.822 366 A HN 0.331 nan 8.150 nan 0.000 0.444 367 V N 0.180 120.105 119.914 0.019 0.000 2.252 367 V HA -0.345 3.774 4.120 -0.001 0.000 0.249 367 V C 2.428 178.525 176.094 0.005 0.000 1.056 367 V CA 2.527 64.834 62.300 0.012 0.000 1.022 367 V CB -1.053 30.767 31.823 -0.005 0.000 0.641 367 V HN 0.676 nan 8.190 nan 0.000 0.445 368 E N -0.996 119.194 120.200 -0.016 0.000 2.097 368 E HA -0.296 4.054 4.350 -0.001 0.000 0.196 368 E C 2.272 178.875 176.600 0.005 0.000 1.000 368 E CA 1.733 58.125 56.400 -0.014 0.000 0.804 368 E CB -0.465 29.215 29.700 -0.033 0.000 0.740 368 E HN 0.673 nan 8.360 nan 0.000 0.454 369 C N 0.367 119.671 119.300 0.007 0.000 2.413 369 C HA -0.131 4.328 4.460 -0.001 0.000 0.276 369 C C 2.690 177.734 174.990 0.090 0.000 1.236 369 C CA 0.805 59.848 59.018 0.041 0.000 1.735 369 C CB -0.746 27.009 27.740 0.026 0.000 2.031 369 C HN 0.227 nan 8.230 nan 0.000 0.474 370 V N 0.831 120.803 119.914 0.096 0.000 2.307 370 V HA -0.173 3.947 4.120 -0.001 0.000 0.245 370 V C 2.257 178.401 176.094 0.082 0.000 1.045 370 V CA 2.326 64.711 62.300 0.141 0.000 1.024 370 V CB -0.576 31.328 31.823 0.136 0.000 0.651 370 V HN 0.560 nan 8.190 nan 0.000 0.449 371 I N 0.123 120.715 120.570 0.037 0.000 2.226 371 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 371 I C 2.258 178.356 176.117 -0.031 0.000 1.100 371 I CA 1.624 62.922 61.300 -0.004 0.000 1.374 371 I CB -0.404 37.594 38.000 -0.004 0.000 1.057 371 I HN 0.319 nan 8.210 nan 0.000 0.413 372 D N 0.824 121.221 120.400 -0.005 0.000 2.117 372 D HA -0.120 4.519 4.640 -0.001 0.000 0.198 372 D C 2.254 178.542 176.300 -0.020 0.000 0.982 372 D CA 1.447 55.444 54.000 -0.005 0.000 0.828 372 D CB -0.149 40.667 40.800 0.026 0.000 0.967 372 D HN 0.327 nan 8.370 nan 0.000 0.464 373 A N 0.356 123.182 122.820 0.010 0.000 1.933 373 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 373 A C 2.242 179.622 177.584 -0.339 0.000 1.175 373 A CA 1.329 53.357 52.037 -0.014 0.000 0.628 373 A CB -0.488 18.637 19.000 0.207 0.000 0.814 373 A HN 0.173 nan 8.150 nan 0.000 0.444 374 M N -0.839 118.503 119.600 -0.430 0.000 2.099 374 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 374 M C 2.123 178.212 176.300 -0.352 0.000 1.067 374 M CA 1.668 56.605 55.300 -0.605 0.000 1.124 374 M CB -0.341 32.036 32.600 -0.371 0.000 1.353 374 M HN 0.300 nan 8.290 nan 0.000 0.410 375 K N 0.397 120.678 120.400 -0.199 0.000 2.103 375 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 375 K C 2.045 178.576 176.600 -0.114 0.000 1.048 375 K CA 1.550 57.759 56.287 -0.131 0.000 0.930 375 K CB -0.298 32.154 32.500 -0.079 0.000 0.716 375 K HN 0.317 nan 8.250 nan 0.000 0.444 376 A N 0.777 123.532 122.820 -0.107 0.000 1.897 376 A HA -0.072 4.248 4.320 -0.001 0.000 0.215 376 A C 2.298 179.848 177.584 -0.056 0.000 1.181 376 A CA 1.065 53.076 52.037 -0.043 0.000 0.620 376 A CB -0.369 18.635 19.000 0.006 0.000 0.821 376 A HN 0.072 nan 8.150 nan 0.000 0.443 377 V N -0.861 118.925 119.914 -0.214 0.000 2.667 377 V HA 0.188 4.307 4.120 -0.001 0.000 0.252 377 V C 1.780 177.684 176.094 -0.317 0.000 1.065 377 V CA 1.125 63.187 62.300 -0.397 0.000 1.083 377 V CB -1.492 29.926 31.823 -0.676 0.000 0.692 377 V HN 1.121 nan 8.190 nan 0.000 0.468 378 G N -0.292 108.373 108.800 -0.226 0.000 2.525 378 G HA2 -0.417 3.542 3.960 -0.001 0.000 0.248 378 G HA3 -0.417 3.542 3.960 -0.001 0.000 0.248 378 G C 0.489 175.296 174.900 -0.155 0.000 1.238 378 G CA 0.400 45.413 45.100 -0.146 0.000 0.926 378 G HN 0.227 nan 8.290 nan 0.000 0.574 379 M N 0.558 120.103 119.600 -0.091 0.000 2.267 379 M HA 0.102 4.581 4.480 -0.001 0.000 0.263 379 M C 2.230 178.523 176.300 -0.013 0.000 1.063 379 M CA 2.726 57.994 55.300 -0.054 0.000 1.090 379 M CB -0.468 32.113 32.600 -0.030 0.000 1.392 379 M HN 0.538 nan 8.290 nan 0.000 0.422 380 K N -0.653 119.709 120.400 -0.065 0.000 2.283 380 K HA -0.058 4.261 4.320 -0.001 0.000 0.202 380 K C 1.854 178.435 176.600 -0.033 0.000 1.048 380 K CA 1.335 57.593 56.287 -0.048 0.000 0.948 380 K CB -0.234 32.210 32.500 -0.094 0.000 0.742 380 K HN 0.574 nan 8.250 nan 0.000 0.458 381 S N -0.241 115.389 115.700 -0.116 0.000 2.474 381 S HA -0.158 4.312 4.470 -0.001 0.000 0.235 381 S C 1.715 176.386 174.600 0.120 0.000 0.997 381 S CA 0.548 58.715 58.200 -0.055 0.000 0.949 381 S CB -0.308 62.471 63.200 -0.703 0.000 0.766 381 S HN 0.344 nan 8.310 nan 0.000 0.517 382 Y N 2.500 122.771 120.300 -0.047 0.000 2.544 382 Y HA 0.522 5.072 4.550 -0.001 0.000 0.286 382 Y C 1.069 176.973 175.900 0.008 0.000 1.141 382 Y CA -0.402 57.687 58.100 -0.019 0.000 1.299 382 Y CB -0.372 38.064 38.460 -0.040 0.000 1.030 382 Y HN 0.436 nan 8.280 nan 0.000 0.543 383 A N 0.206 123.038 122.820 0.021 0.000 2.312 383 A HA 0.329 4.649 4.320 -0.001 0.000 0.328 383 A C 0.787 178.352 177.584 -0.030 0.000 1.158 383 A CA -0.699 51.318 52.037 -0.034 0.000 0.821 383 A CB 0.751 19.762 19.000 0.019 0.000 1.170 383 A HN 0.352 nan 8.150 nan 0.000 0.490 384 K N 0.820 121.186 120.400 -0.057 0.000 2.589 384 K HA -0.064 4.256 4.320 -0.001 0.000 0.192 384 K C 0.135 176.715 176.600 -0.033 0.000 1.029 384 K CA 0.910 57.167 56.287 -0.050 0.000 1.031 384 K CB 0.114 32.577 32.500 -0.062 0.000 0.821 384 K HN 0.804 nan 8.250 nan 0.000 0.502 385 D N -0.072 120.320 120.400 -0.014 0.000 2.340 385 D HA -0.053 4.587 4.640 -0.001 0.000 0.220 385 D C 0.667 176.963 176.300 -0.005 0.000 1.039 385 D CA 0.369 54.364 54.000 -0.009 0.000 0.866 385 D CB 0.194 40.997 40.800 0.006 0.000 0.913 385 D HN 0.102 nan 8.370 nan 0.000 0.523 386 M N -0.518 119.083 119.600 0.002 0.000 2.811 386 M HA 0.284 4.763 4.480 -0.001 0.000 0.303 386 M C 0.800 177.044 176.300 -0.093 0.000 1.227 386 M CA -0.808 54.480 55.300 -0.021 0.000 0.874 386 M CB 2.159 34.819 32.600 0.102 0.000 1.681 386 M HN -0.331 nan 8.290 nan 0.000 0.500 387 S N -0.181 115.350 115.700 -0.280 0.000 2.496 387 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 387 S C 1.362 175.823 174.600 -0.232 0.000 0.996 387 S CA 0.700 58.726 58.200 -0.290 0.000 0.927 387 S CB -0.188 62.785 63.200 -0.378 0.000 0.774 387 S HN 0.481 nan 8.310 nan 0.000 0.524 388 F N 2.031 121.957 119.950 -0.040 0.000 2.126 388 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 388 F C -0.553 175.218 175.800 -0.048 0.000 1.096 388 F CA 0.744 58.724 58.000 -0.034 0.000 1.255 388 F CB -2.158 36.824 39.000 -0.030 0.000 0.997 388 F HN 0.183 nan 8.300 nan 0.000 0.479 389 P HA -0.194 nan 4.420 nan 0.000 0.215 389 P C 1.585 178.868 177.300 -0.029 0.000 1.153 389 P CA 1.704 64.797 63.100 -0.010 0.000 0.853 389 P CB -0.113 31.531 31.700 -0.092 0.000 0.788 390 R N -0.037 120.439 120.500 -0.040 0.000 2.070 390 R HA -0.085 4.254 4.340 -0.001 0.000 0.233 390 R C 2.240 178.497 176.300 -0.072 0.000 1.137 390 R CA 1.367 57.429 56.100 -0.064 0.000 0.945 390 R CB -0.970 29.293 30.300 -0.063 0.000 0.845 390 R HN 0.126 nan 8.270 nan 0.000 0.430 391 L N 0.886 122.086 121.223 -0.039 0.000 2.079 391 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 391 L C 2.557 179.427 176.870 0.000 0.000 1.081 391 L CA 0.812 55.648 54.840 -0.007 0.000 0.752 391 L CB -0.612 41.467 42.059 0.034 0.000 0.896 391 L HN 0.298 nan 8.230 nan 0.000 0.433 392 L N 0.143 121.382 121.223 0.027 0.000 2.017 392 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 392 L C 2.261 179.101 176.870 -0.050 0.000 1.073 392 L CA 1.863 56.712 54.840 0.015 0.000 0.745 392 L CB -0.749 41.335 42.059 0.043 0.000 0.894 392 L HN 0.262 nan 8.230 nan 0.000 0.432 393 N N -0.554 118.099 118.700 -0.078 0.000 2.216 393 N HA -0.152 4.587 4.740 -0.001 0.000 0.183 393 N C 1.651 177.038 175.510 -0.203 0.000 1.017 393 N CA 1.422 54.404 53.050 -0.113 0.000 0.861 393 N CB -0.049 38.380 38.487 -0.097 0.000 0.986 393 N HN 0.558 nan 8.380 nan 0.000 0.428 394 E N 0.750 120.783 120.200 -0.277 0.000 2.077 394 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 394 E C 1.952 178.229 176.600 -0.537 0.000 0.989 394 E CA 0.606 56.710 56.400 -0.492 0.000 0.800 394 E CB 0.007 29.419 29.700 -0.480 0.000 0.746 394 E HN 0.015 nan 8.360 nan 0.000 0.452 395 V N 0.995 120.703 119.914 -0.343 0.000 2.626 395 V HA -0.174 3.945 4.120 -0.001 0.000 0.252 395 V C 1.861 177.737 176.094 -0.363 0.000 1.067 395 V CA 1.113 63.220 62.300 -0.322 0.000 1.081 395 V CB -0.109 31.712 31.823 -0.002 0.000 0.686 395 V HN 0.321 nan 8.190 nan 0.000 0.468 396 M N -1.594 117.844 119.600 -0.271 0.000 2.630 396 M HA -0.065 4.414 4.480 -0.001 0.000 0.254 396 M C 2.110 178.259 176.300 -0.252 0.000 1.092 396 M CA 0.933 56.119 55.300 -0.191 0.000 1.087 396 M CB -1.886 30.643 32.600 -0.117 0.000 1.453 396 M HN 0.596 nan 8.290 nan 0.000 0.509 397 C N -0.111 118.923 119.300 -0.445 0.000 2.457 397 C HA -0.157 4.302 4.460 -0.001 0.000 0.278 397 C C 2.541 177.216 174.990 -0.525 0.000 1.309 397 C CA 0.578 59.294 59.018 -0.504 0.000 1.735 397 C CB -0.832 26.507 27.740 -0.668 0.000 1.992 397 C HN 0.489 nan 8.230 nan 0.000 0.493 398 Y N 2.272 122.336 120.300 -0.394 0.000 2.200 398 Y HA 0.033 4.582 4.550 -0.002 0.000 0.290 398 Y C 0.081 176.001 175.900 0.034 0.000 1.137 398 Y CA 1.021 58.930 58.100 -0.319 0.000 1.163 398 Y CB -2.402 35.955 38.460 -0.173 0.000 0.988 398 Y HN 0.374 nan 8.280 nan 0.000 0.518 399 P HA -0.103 nan 4.420 nan 0.000 0.225 399 P C 1.211 178.558 177.300 0.079 0.000 1.148 399 P CA 1.505 64.660 63.100 0.092 0.000 0.779 399 P CB 0.000 31.719 31.700 0.031 0.000 0.780 400 L N -1.962 119.299 121.223 0.064 0.000 2.357 400 L HA 0.192 4.531 4.340 -0.001 0.000 0.211 400 L C 1.720 178.626 176.870 0.060 0.000 1.075 400 L CA 0.050 54.891 54.840 0.002 0.000 0.830 400 L CB -0.373 41.633 42.059 -0.089 0.000 0.996 400 L HN -0.031 nan 8.230 nan 0.000 0.467 401 F N -0.943 118.939 119.950 -0.115 0.000 2.410 401 F HA 0.286 4.812 4.527 -0.001 0.000 0.324 401 F C 0.998 176.761 175.800 -0.062 0.000 1.093 401 F CA -0.885 57.037 58.000 -0.129 0.000 1.028 401 F CB 0.462 39.397 39.000 -0.108 0.000 1.309 401 F HN -0.009 nan 8.300 nan 0.000 0.499 402 N N 1.227 119.625 118.700 -0.503 0.000 2.714 402 N HA -0.183 4.556 4.740 -0.001 0.000 0.252 402 N C 0.015 175.399 175.510 -0.209 0.000 1.014 402 N CA 0.850 53.642 53.050 -0.430 0.000 0.735 402 N CB -1.309 36.739 38.487 -0.732 0.000 0.924 402 N HN 1.581 nan 8.380 nan 0.000 0.540 403 G N -0.718 107.948 108.800 -0.222 0.000 3.316 403 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.445 403 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.445 403 G C 0.447 175.293 174.900 -0.090 0.000 1.002 403 G CA 0.107 45.090 45.100 -0.195 0.000 0.818 403 G HN 0.771 nan 8.290 nan 0.000 0.404 404 G N 1.756 110.509 108.800 -0.078 0.000 2.321 404 G HA2 0.308 4.268 3.960 -0.001 0.000 0.237 404 G HA3 0.308 4.268 3.960 -0.001 0.000 0.237 404 G C 1.081 175.969 174.900 -0.019 0.000 1.282 404 G CA 0.435 45.514 45.100 -0.036 0.000 0.886 404 G HN 0.732 nan 8.290 nan 0.000 0.528 405 N N 1.557 120.259 118.700 0.003 0.000 2.094 405 N HA -0.171 4.568 4.740 -0.001 0.000 0.191 405 N C 2.098 177.605 175.510 -0.004 0.000 1.023 405 N CA 1.047 54.100 53.050 0.005 0.000 0.857 405 N CB -0.092 38.405 38.487 0.017 0.000 1.013 405 N HN 0.459 nan 8.380 nan 0.000 0.426 406 I N -0.287 120.278 120.570 -0.008 0.000 2.333 406 I HA -0.004 4.165 4.170 -0.001 0.000 0.246 406 I C 2.267 178.377 176.117 -0.012 0.000 1.106 406 I CA 1.049 62.343 61.300 -0.009 0.000 1.411 406 I CB -1.577 36.417 38.000 -0.010 0.000 1.082 406 I HN 0.111 nan 8.210 nan 0.000 0.420 407 G N -0.385 108.406 108.800 -0.015 0.000 2.545 407 G HA2 0.119 4.078 3.960 -0.001 0.000 0.212 407 G HA3 0.119 4.078 3.960 -0.001 0.000 0.212 407 G C 1.680 176.577 174.900 -0.005 0.000 1.144 407 G CA 0.157 45.251 45.100 -0.010 0.000 0.813 407 G HN 0.255 nan 8.290 nan 0.000 0.531 408 L N -1.123 120.091 121.223 -0.015 0.000 2.675 408 L HA 0.299 4.639 4.340 -0.001 0.000 0.178 408 L C 2.777 179.638 176.870 -0.016 0.000 1.135 408 L CA -0.260 54.572 54.840 -0.013 0.000 0.855 408 L CB -0.010 42.023 42.059 -0.042 0.000 1.235 408 L HN -0.164 nan 8.230 nan 0.000 0.499 409 R N 0.640 121.127 120.500 -0.021 0.000 2.115 409 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 409 R C 2.117 178.405 176.300 -0.020 0.000 1.111 409 R CA 1.121 57.211 56.100 -0.017 0.000 0.976 409 R CB -0.648 29.647 30.300 -0.008 0.000 0.870 409 R HN 0.307 nan 8.270 nan 0.000 0.445 410 R N -0.041 120.449 120.500 -0.018 0.000 2.153 410 R HA 0.027 4.366 4.340 -0.001 0.000 0.218 410 R C 2.078 178.356 176.300 -0.037 0.000 1.072 410 R CA 0.741 56.826 56.100 -0.024 0.000 0.990 410 R CB 0.011 30.302 30.300 -0.016 0.000 0.889 410 R HN -0.034 nan 8.270 nan 0.000 0.452 411 R N 0.512 120.993 120.500 -0.030 0.000 2.075 411 R HA 0.001 4.340 4.340 -0.001 0.000 0.226 411 R C 2.135 178.408 176.300 -0.044 0.000 1.114 411 R CA 1.235 57.314 56.100 -0.035 0.000 0.972 411 R CB -0.179 30.109 30.300 -0.021 0.000 0.869 411 R HN 0.243 nan 8.270 nan 0.000 0.437 412 Q N -0.364 119.415 119.800 -0.034 0.000 2.050 412 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 412 Q C 2.104 178.062 176.000 -0.071 0.000 0.980 412 Q CA 1.863 57.643 55.803 -0.038 0.000 0.840 412 Q CB -0.217 28.512 28.738 -0.014 0.000 0.898 412 Q HN 0.300 nan 8.270 nan 0.000 0.424 413 M N 0.708 120.261 119.600 -0.077 0.000 2.080 413 M HA -0.294 4.185 4.480 -0.001 0.000 0.260 413 M C 2.357 178.561 176.300 -0.159 0.000 1.068 413 M CA 1.807 57.041 55.300 -0.111 0.000 1.109 413 M CB -0.091 32.458 32.600 -0.084 0.000 1.342 413 M HN 0.170 nan 8.290 nan 0.000 0.405 414 Q N -0.501 119.222 119.800 -0.129 0.000 2.152 414 Q HA -0.256 4.084 4.340 -0.001 0.000 0.206 414 Q C 2.140 178.041 176.000 -0.164 0.000 0.985 414 Q CA 2.348 58.065 55.803 -0.143 0.000 0.863 414 Q CB -0.115 28.567 28.738 -0.094 0.000 0.904 414 Q HN 0.421 nan 8.270 nan 0.000 0.422 415 R N -0.930 119.491 120.500 -0.131 0.000 2.073 415 R HA -0.047 4.293 4.340 -0.001 0.000 0.229 415 R C 2.284 178.496 176.300 -0.147 0.000 1.120 415 R CA 1.262 57.293 56.100 -0.115 0.000 0.967 415 R CB -1.060 29.194 30.300 -0.078 0.000 0.862 415 R HN 0.402 nan 8.270 nan 0.000 0.436 416 V N 1.264 121.072 119.914 -0.175 0.000 2.295 416 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 416 V C 2.567 178.402 176.094 -0.432 0.000 1.049 416 V CA 2.539 64.715 62.300 -0.206 0.000 1.024 416 V CB -0.570 31.155 31.823 -0.164 0.000 0.648 416 V HN 0.457 nan 8.190 nan 0.000 0.447 417 M N 0.082 119.266 119.600 -0.694 0.000 2.202 417 M HA -0.161 4.318 4.480 -0.001 0.000 0.262 417 M C 2.161 178.114 176.300 -0.578 0.000 1.063 417 M CA 2.044 56.653 55.300 -1.151 0.000 1.097 417 M CB -0.566 31.586 32.600 -0.746 0.000 1.382 417 M HN 0.412 nan 8.290 nan 0.000 0.413 418 A N 0.282 122.916 122.820 -0.311 0.000 2.169 418 A HA 0.210 4.529 4.320 -0.001 0.000 0.212 418 A C 1.026 178.552 177.584 -0.096 0.000 1.153 418 A CA 0.059 51.999 52.037 -0.161 0.000 0.756 418 A CB -0.426 18.503 19.000 -0.118 0.000 0.813 418 A HN 0.337 nan 8.150 nan 0.000 0.471 419 L N -0.765 120.405 121.223 -0.089 0.000 2.461 419 L HA 0.312 4.651 4.340 -0.001 0.000 0.272 419 L C 2.047 178.933 176.870 0.027 0.000 1.197 419 L CA 0.010 54.839 54.840 -0.019 0.000 0.836 419 L CB 0.316 42.376 42.059 0.001 0.000 1.105 419 L HN 0.517 nan 8.230 nan 0.000 0.477 420 E N 1.744 121.958 120.200 0.023 0.000 2.118 420 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 420 E C 1.103 177.732 176.600 0.049 0.000 0.992 420 E CA 1.636 58.054 56.400 0.031 0.000 0.804 420 E CB -0.601 29.109 29.700 0.017 0.000 0.741 420 E HN 0.897 nan 8.360 nan 0.000 0.458 421 D N -2.032 118.401 120.400 0.055 0.000 2.388 421 D HA 0.027 4.667 4.640 -0.001 0.000 0.221 421 D C 0.129 176.469 176.300 0.068 0.000 1.133 421 D CA -0.775 53.253 54.000 0.047 0.000 0.831 421 D CB -1.387 39.432 40.800 0.032 0.000 0.962 421 D HN 0.589 nan 8.370 nan 0.000 0.502 422 Y N 2.046 122.316 120.300 -0.050 0.000 2.729 422 Y HA 0.062 4.611 4.550 -0.001 0.000 0.331 422 Y C -0.259 175.587 175.900 -0.089 0.000 1.208 422 Y CA -0.012 58.042 58.100 -0.077 0.000 1.521 422 Y CB 0.431 38.835 38.460 -0.093 0.000 1.233 422 Y HN -0.101 nan 8.280 nan 0.000 0.539 423 E N 9.111 129.015 120.200 -0.495 0.000 2.101 423 E HA 0.141 4.491 4.350 -0.001 0.000 0.260 423 E C -1.883 174.168 176.600 -0.914 0.000 0.897 423 E CA -1.984 54.086 56.400 -0.551 0.000 0.744 423 E CB 1.027 30.591 29.700 -0.227 0.000 1.140 423 E HN 0.578 nan 8.360 nan 0.000 0.419 424 P HA -0.187 nan 4.420 nan 0.000 0.216 424 P C 0.057 176.777 177.300 -0.966 0.000 1.153 424 P CA 1.408 63.677 63.100 -1.385 0.000 0.858 424 P CB 0.091 30.890 31.700 -1.502 0.000 0.789 425 W N -1.282 119.925 121.300 -0.155 0.000 3.102 425 W HA 0.569 5.229 4.660 -0.001 0.000 0.401 425 W C 1.916 178.412 176.519 -0.040 0.000 1.070 425 W CA -0.249 57.070 57.345 -0.044 0.000 1.921 425 W CB -0.413 29.115 29.460 0.113 0.000 1.118 425 W HN -0.095 nan 8.180 nan 0.000 0.647 426 A N 0.972 123.816 122.820 0.039 0.000 1.972 426 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 426 A C 2.164 179.766 177.584 0.031 0.000 1.169 426 A CA 1.923 53.978 52.037 0.030 0.000 0.635 426 A CB -0.629 18.349 19.000 -0.036 0.000 0.810 426 A HN 0.256 nan 8.150 nan 0.000 0.446 427 A N -1.556 121.275 122.820 0.018 0.000 2.168 427 A HA 0.109 4.429 4.320 -0.001 0.000 0.215 427 A C 2.018 179.587 177.584 -0.024 0.000 1.152 427 A CA 1.925 53.962 52.037 0.001 0.000 0.716 427 A CB -0.434 18.564 19.000 -0.004 0.000 0.794 427 A HN 0.422 nan 8.150 nan 0.000 0.465 428 T N -2.833 111.694 114.554 -0.044 0.000 3.114 428 T HA 0.145 4.494 4.350 -0.001 0.000 0.240 428 T C 0.963 175.503 174.700 -0.266 0.000 0.983 428 T CA 0.621 62.577 62.100 -0.240 0.000 1.151 428 T CB -0.107 68.486 68.868 -0.458 0.000 0.974 428 T HN 0.480 nan 8.240 nan 0.000 0.442 429 Y N 1.418 121.756 120.300 0.063 0.000 2.555 429 Y HA 0.456 5.005 4.550 -0.001 0.000 0.259 429 Y C 1.449 177.368 175.900 0.030 0.000 1.179 429 Y CA -0.327 57.794 58.100 0.035 0.000 1.230 429 Y CB 0.475 38.957 38.460 0.036 0.000 1.146 429 Y HN 0.444 nan 8.280 nan 0.000 0.526 430 G N 0.761 109.645 108.800 0.139 0.000 2.855 430 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.352 430 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.352 430 G C -0.508 174.440 174.900 0.080 0.000 1.415 430 G CA -0.262 44.891 45.100 0.088 0.000 0.871 430 G HN 0.220 nan 8.290 nan 0.000 0.543 431 S N -0.037 115.692 115.700 0.048 0.000 2.480 431 S HA 0.773 5.242 4.470 -0.001 0.000 0.286 431 S C 0.883 175.499 174.600 0.026 0.000 1.180 431 S CA 0.931 59.148 58.200 0.029 0.000 1.075 431 S CB 0.580 63.791 63.200 0.019 0.000 0.996 431 S HN 1.978 nan 8.310 nan 0.000 0.487 432 S N 0.000 115.711 115.700 0.018 0.000 2.498 432 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 432 S CA 0.000 58.208 58.200 0.014 0.000 1.107 432 S CB 0.000 63.206 63.200 0.011 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517