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_B 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 0.000 176.007 176.094 -0.145 0.000 1.182 2 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 2 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 3 D N 4.677 124.893 120.400 -0.306 0.000 2.803 3 D HA 0.568 5.209 4.640 0.001 0.000 0.218 3 D C -0.600 175.500 176.300 -0.334 0.000 1.245 3 D CA -0.270 53.630 54.000 -0.167 0.000 0.821 3 D CB 1.722 42.479 40.800 -0.072 0.000 1.626 3 D HN 0.338 nan 8.370 nan 0.000 0.487 4 F N 0.957 120.952 119.950 0.075 0.000 2.706 4 F HA 0.335 4.863 4.527 0.001 0.000 0.313 4 F C 0.822 176.701 175.800 0.132 0.000 1.096 4 F CA -0.478 57.602 58.000 0.133 0.000 1.219 4 F CB 0.540 39.624 39.000 0.139 0.000 1.051 4 F HN -0.021 nan 8.300 nan 0.000 0.568 5 K N 2.196 122.713 120.400 0.194 0.000 2.368 5 K HA 0.305 4.626 4.320 0.001 0.000 0.282 5 K C -0.191 176.450 176.600 0.069 0.000 1.035 5 K CA -0.126 56.241 56.287 0.134 0.000 0.973 5 K CB 1.008 33.562 32.500 0.090 0.000 0.957 5 K HN 0.108 nan 8.250 nan 0.000 0.474 6 L N 2.638 123.900 121.223 0.065 0.000 2.349 6 L HA 0.091 4.432 4.340 0.001 0.000 0.275 6 L C 0.985 177.842 176.870 -0.021 0.000 1.115 6 L CA -0.380 54.452 54.840 -0.014 0.000 0.820 6 L CB 1.120 43.185 42.059 0.010 0.000 1.135 6 L HN 0.761 nan 8.230 nan 0.000 0.445 7 S N 2.620 118.283 115.700 -0.061 0.000 2.600 7 S HA 0.257 4.728 4.470 0.001 0.000 0.265 7 S C -1.868 172.724 174.600 -0.012 0.000 1.325 7 S CA -1.087 57.097 58.200 -0.026 0.000 1.002 7 S CB 1.045 64.235 63.200 -0.017 0.000 0.921 7 S HN 0.418 nan 8.310 nan 0.000 0.554 8 P HA -0.108 nan 4.420 nan 0.000 0.216 8 P C 1.844 179.165 177.300 0.035 0.000 1.150 8 P CA 1.704 64.818 63.100 0.023 0.000 0.837 8 P CB -0.223 31.493 31.700 0.026 0.000 0.786 9 S N -1.076 114.660 115.700 0.059 0.000 2.402 9 S HA -0.209 4.262 4.470 0.001 0.000 0.229 9 S C 2.081 176.754 174.600 0.121 0.000 1.021 9 S CA 1.002 59.278 58.200 0.127 0.000 0.974 9 S CB -1.122 62.198 63.200 0.201 0.000 0.800 9 S HN 0.149 nan 8.310 nan 0.000 0.484 10 Q N 0.687 120.437 119.800 -0.083 0.000 2.079 10 Q HA 0.145 4.486 4.340 0.001 0.000 0.200 10 Q C 2.229 178.161 176.000 -0.113 0.000 0.974 10 Q CA 1.554 57.151 55.803 -0.343 0.000 0.840 10 Q CB -0.367 28.103 28.738 -0.448 0.000 0.898 10 Q HN 0.572 nan 8.270 nan 0.000 0.430 11 L N 0.225 121.428 121.223 -0.033 0.000 2.141 11 L HA -0.164 4.177 4.340 0.001 0.000 0.209 11 L C 2.354 179.259 176.870 0.057 0.000 1.094 11 L CA 0.872 55.727 54.840 0.024 0.000 0.763 11 L CB -0.276 41.804 42.059 0.034 0.000 0.908 11 L HN 0.188 nan 8.230 nan 0.000 0.437 12 E N 0.989 121.227 120.200 0.063 0.000 2.077 12 E HA -0.209 4.142 4.350 0.001 0.000 0.193 12 E C 2.172 178.855 176.600 0.139 0.000 0.989 12 E CA 1.618 58.073 56.400 0.092 0.000 0.800 12 E CB -0.168 29.575 29.700 0.072 0.000 0.746 12 E HN 0.335 nan 8.360 nan 0.000 0.452 13 A N 1.044 123.947 122.820 0.138 0.000 1.908 13 A HA -0.237 4.084 4.320 0.001 0.000 0.218 13 A C 2.330 180.025 177.584 0.186 0.000 1.181 13 A CA 2.019 54.169 52.037 0.187 0.000 0.627 13 A CB -0.710 18.410 19.000 0.200 0.000 0.818 13 A HN 0.321 nan 8.150 nan 0.000 0.445 14 R N -0.546 120.030 120.500 0.126 0.000 2.070 14 R HA -0.163 4.178 4.340 0.001 0.000 0.232 14 R C 2.485 178.860 176.300 0.126 0.000 1.138 14 R CA 1.724 57.897 56.100 0.121 0.000 0.936 14 R CB -0.407 29.954 30.300 0.101 0.000 0.839 14 R HN 0.510 nan 8.270 nan 0.000 0.429 15 R N -0.528 120.047 120.500 0.125 0.000 2.094 15 R HA -0.259 4.082 4.340 0.001 0.000 0.239 15 R C 2.361 178.750 176.300 0.148 0.000 1.137 15 R CA 2.369 58.542 56.100 0.121 0.000 0.943 15 R CB -0.707 29.661 30.300 0.114 0.000 0.850 15 R HN 0.478 nan 8.270 nan 0.000 0.433 16 H N 0.053 119.183 119.070 0.100 0.000 2.289 16 H HA -0.116 4.441 4.556 0.002 0.000 0.296 16 H C 1.778 177.193 175.328 0.145 0.000 1.091 16 H CA 2.635 58.758 56.048 0.125 0.000 1.274 16 H CB -0.381 29.448 29.762 0.111 0.000 1.364 16 H HN 0.391 nan 8.280 nan 0.000 0.490 17 A N 0.508 123.338 122.820 0.016 0.000 1.902 17 A HA -0.220 4.101 4.320 0.001 0.000 0.217 17 A C 2.340 179.947 177.584 0.039 0.000 1.181 17 A CA 1.744 53.780 52.037 -0.002 0.000 0.623 17 A CB -0.621 18.441 19.000 0.102 0.000 0.818 17 A HN 0.694 nan 8.150 nan 0.000 0.443 18 Q N -0.637 119.195 119.800 0.054 0.000 2.061 18 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 18 Q C 2.474 178.483 176.000 0.014 0.000 0.984 18 Q CA 1.592 57.421 55.803 0.043 0.000 0.846 18 Q CB -0.423 28.348 28.738 0.055 0.000 0.902 18 Q HN 0.692 nan 8.270 nan 0.000 0.421 19 A N 0.635 123.467 122.820 0.020 0.000 1.902 19 A HA -0.196 4.125 4.320 0.001 0.000 0.217 19 A C 1.877 179.444 177.584 -0.028 0.000 1.181 19 A CA 1.198 53.246 52.037 0.019 0.000 0.623 19 A CB -0.810 18.235 19.000 0.074 0.000 0.818 19 A HN 0.429 nan 8.150 nan 0.000 0.443 20 F N 1.079 120.886 119.950 -0.239 0.000 2.069 20 F HA -0.114 4.414 4.527 0.002 0.000 0.298 20 F C 2.543 178.223 175.800 -0.199 0.000 1.113 20 F CA 1.375 59.161 58.000 -0.357 0.000 1.214 20 F CB -0.566 38.107 39.000 -0.546 0.000 0.978 20 F HN 0.249 nan 8.300 nan 0.000 0.474 21 A N 0.284 123.007 122.820 -0.162 0.000 1.883 21 A HA -0.250 4.071 4.320 0.001 0.000 0.217 21 A C 1.982 179.437 177.584 -0.215 0.000 1.186 21 A CA 2.223 54.145 52.037 -0.192 0.000 0.624 21 A CB -1.244 17.735 19.000 -0.035 0.000 0.822 21 A HN 0.634 nan 8.150 nan 0.000 0.444 22 N N -0.800 117.815 118.700 -0.141 0.000 2.171 22 N HA -0.108 4.632 4.740 0.001 0.000 0.184 22 N C 1.902 177.337 175.510 -0.126 0.000 1.021 22 N CA 1.885 54.870 53.050 -0.107 0.000 0.854 22 N CB -0.232 38.222 38.487 -0.055 0.000 0.994 22 N HN 0.681 nan 8.380 nan 0.000 0.426 23 T N -2.179 112.289 114.554 -0.143 0.000 2.978 23 T HA 0.092 4.443 4.350 0.001 0.000 0.262 23 T C 1.806 176.407 174.700 -0.165 0.000 1.063 23 T CA 0.561 62.593 62.100 -0.113 0.000 1.140 23 T CB -0.254 68.586 68.868 -0.046 0.000 0.886 23 T HN -0.089 nan 8.240 nan 0.000 0.470 24 V N 0.896 120.592 119.914 -0.362 0.000 2.599 24 V HA 0.297 4.418 4.120 0.001 0.000 0.237 24 V C 2.601 178.528 176.094 -0.277 0.000 1.081 24 V CA 0.449 62.524 62.300 -0.375 0.000 1.107 24 V CB -0.545 30.793 31.823 -0.810 0.000 0.808 24 V HN 0.319 nan 8.190 nan 0.000 0.486 25 L N 1.293 122.233 121.223 -0.471 0.000 2.275 25 L HA -0.117 4.223 4.340 0.001 0.000 0.215 25 L C 2.681 179.382 176.870 -0.281 0.000 1.119 25 L CA 1.763 56.399 54.840 -0.340 0.000 0.790 25 L CB -0.994 40.902 42.059 -0.272 0.000 0.919 25 L HN 0.614 nan 8.230 nan 0.000 0.443 26 T N -3.186 111.236 114.554 -0.220 0.000 2.929 26 T HA -0.183 4.168 4.350 0.001 0.000 0.271 26 T C 1.727 176.313 174.700 -0.190 0.000 1.085 26 T CA 0.951 62.946 62.100 -0.175 0.000 1.125 26 T CB -0.139 68.653 68.868 -0.127 0.000 0.874 26 T HN 0.309 nan 8.240 nan 0.000 0.494 27 K N 0.993 121.288 120.400 -0.175 0.000 2.305 27 K HA 0.410 4.730 4.320 0.001 0.000 0.199 27 K C 2.734 179.137 176.600 -0.328 0.000 1.047 27 K CA 0.592 56.814 56.287 -0.108 0.000 0.976 27 K CB -0.283 32.302 32.500 0.140 0.000 0.765 27 K HN 0.391 nan 8.250 nan 0.000 0.474 28 A N 1.171 123.494 122.820 -0.828 0.000 1.927 28 A HA -0.275 4.045 4.320 0.001 0.000 0.220 28 A C 2.215 179.279 177.584 -0.867 0.000 1.185 28 A CA 2.350 53.609 52.037 -1.296 0.000 0.639 28 A CB -0.828 17.574 19.000 -0.997 0.000 0.820 28 A HN 0.294 nan 8.150 nan 0.000 0.451 29 S N -0.577 114.611 115.700 -0.853 0.000 2.368 29 S HA -0.011 4.460 4.470 0.001 0.000 0.224 29 S C 2.180 176.338 174.600 -0.737 0.000 1.029 29 S CA 1.499 58.982 58.200 -1.195 0.000 0.988 29 S CB -0.542 62.302 63.200 -0.594 0.000 0.838 29 S HN 0.932 nan 8.310 nan 0.000 0.462 30 A N 1.574 124.155 122.820 -0.399 0.000 1.948 30 A HA -0.147 4.174 4.320 0.001 0.000 0.220 30 A C 2.099 179.586 177.584 -0.162 0.000 1.177 30 A CA 1.867 53.776 52.037 -0.214 0.000 0.636 30 A CB -0.594 18.334 19.000 -0.120 0.000 0.815 30 A HN 0.607 nan 8.150 nan 0.000 0.449 31 E N -0.650 119.455 120.200 -0.159 0.000 2.033 31 E HA -0.137 4.214 4.350 0.001 0.000 0.189 31 E C 1.958 178.566 176.600 0.013 0.000 0.979 31 E CA 1.750 58.143 56.400 -0.012 0.000 0.802 31 E CB -0.801 29.002 29.700 0.172 0.000 0.763 31 E HN 0.988 nan 8.360 nan 0.000 0.449 32 Y N -0.138 120.172 120.300 0.016 0.000 2.519 32 Y HA 0.247 4.798 4.550 0.002 0.000 0.287 32 Y C 2.068 177.978 175.900 0.016 0.000 1.128 32 Y CA 0.556 58.672 58.100 0.027 0.000 1.282 32 Y CB -0.204 38.274 38.460 0.029 0.000 1.027 32 Y HN -0.205 nan 8.280 nan 0.000 0.551 33 S N 0.604 116.333 115.700 0.048 0.000 2.447 33 S HA -0.158 4.313 4.470 0.001 0.000 0.233 33 S C 1.929 176.560 174.600 0.052 0.000 1.006 33 S CA 1.592 59.833 58.200 0.067 0.000 0.957 33 S CB -0.608 62.553 63.200 -0.066 0.000 0.773 33 S HN 0.795 nan 8.310 nan 0.000 0.507 34 T N -0.450 114.127 114.554 0.038 0.000 2.985 34 T HA 0.052 4.403 4.350 0.001 0.000 0.266 34 T C 0.784 175.518 174.700 0.057 0.000 1.076 34 T CA 0.339 62.460 62.100 0.035 0.000 1.135 34 T CB -0.120 68.761 68.868 0.022 0.000 0.890 34 T HN 0.127 nan 8.240 nan 0.000 0.480 35 Q N 1.160 121.013 119.800 0.088 0.000 2.394 35 Q HA 0.332 4.673 4.340 0.001 0.000 0.248 35 Q C 0.474 176.522 176.000 0.080 0.000 0.992 35 Q CA -0.065 55.792 55.803 0.089 0.000 0.888 35 Q CB 0.906 29.716 28.738 0.119 0.000 1.257 35 Q HN 0.192 nan 8.270 nan 0.000 0.462 36 K N 1.459 121.899 120.400 0.066 0.000 2.414 36 K HA 0.112 4.433 4.320 0.001 0.000 0.204 36 K C -0.304 176.328 176.600 0.054 0.000 1.026 36 K CA 0.181 56.501 56.287 0.054 0.000 1.108 36 K CB 0.609 33.135 32.500 0.042 0.000 0.855 36 K HN 0.764 nan 8.250 nan 0.000 0.517 37 D N -2.176 118.263 120.400 0.065 0.000 2.677 37 D HA -0.003 4.638 4.640 0.001 0.000 0.298 37 D C 0.659 177.005 176.300 0.076 0.000 1.250 37 D CA -0.429 53.609 54.000 0.063 0.000 0.888 37 D CB 0.947 41.783 40.800 0.061 0.000 1.397 37 D HN -0.274 nan 8.370 nan 0.000 0.461 38 Q N -0.362 119.480 119.800 0.069 0.000 2.061 38 Q HA -0.098 4.243 4.340 0.001 0.000 0.204 38 Q C 2.069 178.139 176.000 0.116 0.000 0.984 38 Q CA 1.910 57.756 55.803 0.072 0.000 0.846 38 Q CB -0.434 28.334 28.738 0.049 0.000 0.902 38 Q HN 0.501 nan 8.270 nan 0.000 0.421 39 L N -0.417 120.876 121.223 0.117 0.000 2.027 39 L HA -0.114 4.226 4.340 0.001 0.000 0.206 39 L C 2.098 179.071 176.870 0.171 0.000 1.074 39 L CA 2.044 56.971 54.840 0.144 0.000 0.745 39 L CB -0.759 41.326 42.059 0.042 0.000 0.898 39 L HN 0.164 nan 8.230 nan 0.000 0.433 40 S N -0.098 115.674 115.700 0.118 0.000 2.365 40 S HA -0.258 4.213 4.470 0.001 0.000 0.225 40 S C 1.997 176.685 174.600 0.147 0.000 1.039 40 S CA 1.767 60.033 58.200 0.111 0.000 1.033 40 S CB -0.534 62.719 63.200 0.089 0.000 0.887 40 S HN 0.461 nan 8.310 nan 0.000 0.447 41 R N -0.150 120.447 120.500 0.161 0.000 2.081 41 R HA -0.052 4.288 4.340 0.001 0.000 0.235 41 R C 2.146 178.584 176.300 0.230 0.000 1.131 41 R CA 1.480 57.689 56.100 0.181 0.000 0.960 41 R CB -0.502 29.860 30.300 0.104 0.000 0.856 41 R HN 0.436 nan 8.270 nan 0.000 0.436 42 F N 2.187 122.191 119.950 0.091 0.000 2.102 42 F HA -0.193 4.335 4.527 0.001 0.000 0.298 42 F C 2.116 178.105 175.800 0.315 0.000 1.105 42 F CA 1.600 59.687 58.000 0.146 0.000 1.239 42 F CB -0.261 38.782 39.000 0.071 0.000 0.991 42 F HN -0.062 nan 8.300 nan 0.000 0.474 43 Q N 0.028 119.908 119.800 0.133 0.000 2.119 43 Q HA -0.097 4.244 4.340 0.001 0.000 0.201 43 Q C 2.305 178.302 176.000 -0.006 0.000 0.972 43 Q CA 1.400 57.224 55.803 0.034 0.000 0.847 43 Q CB -0.512 28.265 28.738 0.065 0.000 0.903 43 Q HN 0.503 nan 8.270 nan 0.000 0.433 44 A N -0.024 122.854 122.820 0.097 0.000 2.225 44 A HA -0.122 4.198 4.320 0.001 0.000 0.215 44 A C 1.932 179.669 177.584 0.255 0.000 1.164 44 A CA 1.337 53.462 52.037 0.145 0.000 0.710 44 A CB -0.361 18.755 19.000 0.193 0.000 0.780 44 A HN 0.228 nan 8.150 nan 0.000 0.473 45 T N -1.357 113.337 114.554 0.234 0.000 3.081 45 T HA 0.024 4.375 4.350 0.001 0.000 0.255 45 T C 1.887 176.751 174.700 0.274 0.000 1.113 45 T CA 0.671 62.995 62.100 0.373 0.000 1.082 45 T CB -0.190 68.873 68.868 0.326 0.000 0.939 45 T HN 0.624 nan 8.240 nan 0.000 0.506 46 R N 1.434 121.822 120.500 -0.186 0.000 2.080 46 R HA -0.096 4.245 4.340 0.001 0.000 0.236 46 R C -0.933 175.184 176.300 -0.305 0.000 1.137 46 R CA 1.718 57.377 56.100 -0.734 0.000 0.943 46 R CB -0.947 28.645 30.300 -1.180 0.000 0.846 46 R HN 0.257 nan 8.270 nan 0.000 0.431 47 P HA -0.164 nan 4.420 nan 0.000 0.217 47 P C 0.546 177.630 177.300 -0.360 0.000 1.148 47 P CA 1.523 64.389 63.100 -0.390 0.000 0.828 47 P CB -0.083 31.244 31.700 -0.620 0.000 0.783 48 F N -3.776 116.226 119.950 0.087 0.000 2.387 48 F HA 0.016 4.544 4.527 0.001 0.000 0.294 48 F C 2.418 178.403 175.800 0.308 0.000 1.093 48 F CA 0.454 58.556 58.000 0.170 0.000 1.420 48 F CB -1.205 37.877 39.000 0.135 0.000 1.086 48 F HN -0.140 nan 8.300 nan 0.000 0.531 49 Y N 1.405 121.901 120.300 0.327 0.000 2.242 49 Y HA -0.207 4.344 4.550 0.001 0.000 0.291 49 Y C 2.738 178.760 175.900 0.202 0.000 1.137 49 Y CA 1.517 59.805 58.100 0.313 0.000 1.181 49 Y CB -0.228 38.500 38.460 0.446 0.000 0.989 49 Y HN -0.079 nan 8.280 nan 0.000 0.527 50 R N 0.866 121.488 120.500 0.203 0.000 2.083 50 R HA -0.185 4.156 4.340 0.001 0.000 0.237 50 R C 2.002 178.350 176.300 0.080 0.000 1.137 50 R CA 2.130 58.277 56.100 0.078 0.000 0.951 50 R CB -0.627 29.663 30.300 -0.018 0.000 0.851 50 R HN 0.218 nan 8.270 nan 0.000 0.434 51 E N 0.229 120.517 120.200 0.146 0.000 2.085 51 E HA -0.168 4.183 4.350 0.001 0.000 0.194 51 E C 1.881 178.691 176.600 0.350 0.000 0.994 51 E CA 1.596 58.179 56.400 0.305 0.000 0.801 51 E CB -0.447 29.475 29.700 0.369 0.000 0.743 51 E HN 0.519 nan 8.360 nan 0.000 0.453 52 A N 0.609 123.519 122.820 0.151 0.000 1.969 52 A HA -0.120 4.201 4.320 0.001 0.000 0.218 52 A C 2.557 180.008 177.584 -0.221 0.000 1.169 52 A CA 1.393 53.239 52.037 -0.318 0.000 0.635 52 A CB -0.426 18.387 19.000 -0.313 0.000 0.810 52 A HN 0.149 nan 8.150 nan 0.000 0.445 53 V N -0.274 119.543 119.914 -0.161 0.000 2.379 53 V HA -0.191 3.930 4.120 0.001 0.000 0.245 53 V C 2.524 178.607 176.094 -0.018 0.000 1.044 53 V CA 1.982 64.223 62.300 -0.098 0.000 1.036 53 V CB -0.852 30.930 31.823 -0.069 0.000 0.664 53 V HN 0.598 nan 8.190 nan 0.000 0.453 54 R N -0.682 119.833 120.500 0.025 0.000 2.127 54 R HA -0.154 4.187 4.340 0.001 0.000 0.238 54 R C 2.092 178.391 176.300 -0.000 0.000 1.134 54 R CA 1.369 57.483 56.100 0.024 0.000 0.975 54 R CB -0.205 30.124 30.300 0.048 0.000 0.865 54 R HN 0.627 nan 8.270 nan 0.000 0.447 55 H N -1.477 117.583 119.070 -0.017 0.000 2.533 55 H HA 0.092 4.649 4.556 0.001 0.000 0.271 55 H C 0.807 176.138 175.328 0.006 0.000 1.000 55 H CA 0.624 56.690 56.048 0.031 0.000 1.149 55 H CB 0.743 30.486 29.762 -0.032 0.000 1.375 55 H HN 0.534 nan 8.280 nan 0.000 0.582 56 G N 1.337 110.160 108.800 0.038 0.000 2.160 56 G HA2 -0.277 3.684 3.960 0.001 0.000 0.251 56 G HA3 -0.277 3.684 3.960 0.001 0.000 0.251 56 G C 1.062 175.958 174.900 -0.008 0.000 1.008 56 G CA 0.409 45.509 45.100 0.000 0.000 0.724 56 G HN 0.394 nan 8.290 nan 0.000 0.514 57 L N -0.355 120.838 121.223 -0.051 0.000 2.179 57 L HA 0.089 4.430 4.340 0.001 0.000 0.208 57 L C 2.714 179.561 176.870 -0.040 0.000 1.096 57 L CA 0.489 55.288 54.840 -0.068 0.000 0.779 57 L CB -0.333 41.605 42.059 -0.201 0.000 0.922 57 L HN 0.258 nan 8.230 nan 0.000 0.443 58 I N 0.232 120.771 120.570 -0.050 0.000 2.439 58 I HA -0.236 3.935 4.170 0.001 0.000 0.251 58 I C 2.436 178.596 176.117 0.072 0.000 1.139 58 I CA 1.400 62.716 61.300 0.027 0.000 1.438 58 I CB -0.862 37.163 38.000 0.042 0.000 1.085 58 I HN 0.300 nan 8.210 nan 0.000 0.427 59 K N 1.338 121.766 120.400 0.047 0.000 2.186 59 K HA 0.036 4.357 4.320 0.001 0.000 0.202 59 K C 2.038 178.649 176.600 0.019 0.000 1.052 59 K CA 0.899 57.215 56.287 0.048 0.000 0.965 59 K CB 0.106 32.624 32.500 0.030 0.000 0.746 59 K HN 0.164 nan 8.250 nan 0.000 0.457 60 A N 0.969 123.791 122.820 0.005 0.000 2.225 60 A HA -0.123 4.198 4.320 0.001 0.000 0.215 60 A C 1.563 179.147 177.584 -0.000 0.000 1.164 60 A CA 1.004 53.038 52.037 -0.005 0.000 0.710 60 A CB -0.210 18.792 19.000 0.004 0.000 0.780 60 A HN 0.341 nan 8.150 nan 0.000 0.473 61 Q N -0.746 119.058 119.800 0.008 0.000 2.424 61 Q HA 0.150 4.491 4.340 0.001 0.000 0.204 61 Q C 0.041 176.029 176.000 -0.019 0.000 0.933 61 Q CA 0.432 56.233 55.803 -0.003 0.000 0.929 61 Q CB -0.037 28.699 28.738 -0.003 0.000 1.037 61 Q HN 0.404 nan 8.270 nan 0.000 0.511 62 V N 2.921 122.831 119.914 -0.007 0.000 2.435 62 V HA 0.306 4.427 4.120 0.001 0.000 0.290 62 V C -2.268 173.817 176.094 -0.014 0.000 1.030 62 V CA -2.165 60.130 62.300 -0.008 0.000 0.881 62 V CB 1.591 33.428 31.823 0.022 0.000 0.983 62 V HN -0.019 nan 8.190 nan 0.000 0.445 63 P HA 0.244 nan 4.420 nan 0.000 0.270 63 P C 1.024 178.310 177.300 -0.023 0.000 1.223 63 P CA -0.035 63.049 63.100 -0.027 0.000 0.785 63 P CB 0.790 32.475 31.700 -0.024 0.000 0.923 64 I N 2.404 122.954 120.570 -0.033 0.000 2.163 64 I HA -0.182 3.989 4.170 0.001 0.000 0.243 64 I C -0.665 175.441 176.117 -0.018 0.000 1.085 64 I CA 1.753 63.035 61.300 -0.030 0.000 1.347 64 I CB -1.783 36.193 38.000 -0.041 0.000 1.044 64 I HN 0.430 nan 8.210 nan 0.000 0.408 65 P HA -0.086 nan 4.420 nan 0.000 0.240 65 P C 0.326 177.624 177.300 -0.004 0.000 1.186 65 P CA 1.173 64.267 63.100 -0.011 0.000 0.755 65 P CB 0.030 31.723 31.700 -0.011 0.000 0.870 66 L N -3.440 117.782 121.223 -0.001 0.000 3.521 66 L HA 0.416 4.757 4.340 0.001 0.000 0.323 66 L C 1.423 178.304 176.870 0.018 0.000 1.268 66 L CA 0.459 55.305 54.840 0.010 0.000 1.064 66 L CB -0.151 41.915 42.059 0.012 0.000 1.455 66 L HN 0.073 nan 8.230 nan 0.000 0.622 67 G N -0.971 107.835 108.800 0.009 0.000 2.176 67 G HA2 -0.181 3.779 3.960 0.001 0.000 0.232 67 G HA3 -0.181 3.779 3.960 0.001 0.000 0.232 67 G C 0.615 175.523 174.900 0.014 0.000 0.986 67 G CA -0.133 44.974 45.100 0.012 0.000 0.643 67 G HN 0.633 nan 8.290 nan 0.000 0.522 68 G N -0.976 107.830 108.800 0.011 0.000 2.511 68 G HA2 0.623 4.584 3.960 0.001 0.000 0.316 68 G HA3 0.623 4.584 3.960 0.001 0.000 0.316 68 G C 0.917 175.807 174.900 -0.017 0.000 1.210 68 G CA 0.894 45.998 45.100 0.007 0.000 0.969 68 G HN 1.015 nan 8.290 nan 0.000 0.492 69 T N -1.854 112.685 114.554 -0.025 0.000 3.092 69 T HA 0.254 4.605 4.350 0.001 0.000 0.258 69 T C 1.105 175.760 174.700 -0.075 0.000 1.031 69 T CA -0.274 61.795 62.100 -0.051 0.000 0.925 69 T CB -0.084 68.752 68.868 -0.054 0.000 1.036 69 T HN 0.329 nan 8.240 nan 0.000 0.544 70 M N 2.584 122.147 119.600 -0.062 0.000 2.474 70 M HA 0.049 4.530 4.480 0.001 0.000 0.352 70 M C 0.832 177.051 176.300 -0.135 0.000 1.690 70 M CA 0.622 55.873 55.300 -0.081 0.000 1.112 70 M CB 0.327 32.897 32.600 -0.050 0.000 2.062 70 M HN 0.318 nan 8.290 nan 0.000 0.461 71 E N 2.078 122.129 120.200 -0.249 0.000 2.042 71 E HA -0.012 4.339 4.350 0.001 0.000 0.189 71 E C 0.357 176.774 176.600 -0.305 0.000 0.974 71 E CA 0.833 56.992 56.400 -0.401 0.000 0.806 71 E CB 0.292 29.466 29.700 -0.877 0.000 0.769 71 E HN 0.818 nan 8.360 nan 0.000 0.451 72 S N -1.316 114.251 115.700 -0.222 0.000 2.636 72 S HA 0.179 4.650 4.470 0.001 0.000 0.268 72 S C -0.006 174.617 174.600 0.038 0.000 1.159 72 S CA -0.775 57.417 58.200 -0.012 0.000 0.815 72 S CB 0.754 64.010 63.200 0.092 0.000 1.130 72 S HN -0.019 nan 8.310 nan 0.000 0.471 73 L N 1.547 122.780 121.223 0.017 0.000 2.217 73 L HA 0.192 4.533 4.340 0.001 0.000 0.211 73 L C 2.534 179.391 176.870 -0.022 0.000 1.107 73 L CA 1.183 56.029 54.840 0.009 0.000 0.783 73 L CB -1.085 40.979 42.059 0.009 0.000 0.919 73 L HN 0.730 nan 8.230 nan 0.000 0.442 74 V N -1.080 118.779 119.914 -0.092 0.000 2.358 74 V HA -0.303 3.818 4.120 0.001 0.000 0.246 74 V C 2.440 178.393 176.094 -0.235 0.000 1.047 74 V CA 1.549 63.658 62.300 -0.319 0.000 1.035 74 V CB -0.705 30.803 31.823 -0.526 0.000 0.658 74 V HN 0.439 nan 8.190 nan 0.000 0.452 75 H N 0.053 119.023 119.070 -0.167 0.000 2.319 75 H HA -0.201 4.356 4.556 0.001 0.000 0.299 75 H C 2.307 177.619 175.328 -0.027 0.000 1.092 75 H CA 2.065 58.061 56.048 -0.086 0.000 1.302 75 H CB -0.166 29.564 29.762 -0.054 0.000 1.373 75 H HN 0.456 nan 8.280 nan 0.000 0.497 76 E N 0.413 120.685 120.200 0.120 0.000 2.058 76 E HA -0.151 4.200 4.350 0.001 0.000 0.194 76 E C 2.304 178.963 176.600 0.098 0.000 0.997 76 E CA 1.628 58.084 56.400 0.093 0.000 0.801 76 E CB -0.241 29.495 29.700 0.060 0.000 0.746 76 E HN 0.288 nan 8.360 nan 0.000 0.450 77 S N -0.055 115.693 115.700 0.081 0.000 2.365 77 S HA -0.172 4.299 4.470 0.001 0.000 0.225 77 S C 1.986 176.711 174.600 0.209 0.000 1.039 77 S CA 1.470 59.760 58.200 0.149 0.000 1.033 77 S CB -0.405 62.911 63.200 0.194 0.000 0.887 77 S HN 0.319 nan 8.310 nan 0.000 0.447 78 I N 0.785 121.451 120.570 0.161 0.000 2.286 78 I HA -0.174 3.997 4.170 0.001 0.000 0.248 78 I C 1.997 178.217 176.117 0.172 0.000 1.115 78 I CA 1.083 62.497 61.300 0.189 0.000 1.392 78 I CB -0.344 37.705 38.000 0.081 0.000 1.065 78 I HN 0.240 nan 8.210 nan 0.000 0.418 79 I N 0.369 121.031 120.570 0.154 0.000 2.202 79 I HA -0.293 3.877 4.170 0.001 0.000 0.242 79 I C 2.389 178.625 176.117 0.200 0.000 1.091 79 I CA 1.423 62.823 61.300 0.166 0.000 1.368 79 I CB -0.255 37.838 38.000 0.155 0.000 1.058 79 I HN 0.147 nan 8.210 nan 0.000 0.410 80 L N 0.165 121.516 121.223 0.214 0.000 2.083 80 L HA -0.225 4.116 4.340 0.001 0.000 0.209 80 L C 2.573 179.648 176.870 0.342 0.000 1.083 80 L CA 1.489 56.510 54.840 0.302 0.000 0.752 80 L CB -0.743 41.428 42.059 0.187 0.000 0.899 80 L HN 0.369 nan 8.230 nan 0.000 0.433 81 E N 0.293 120.632 120.200 0.232 0.000 2.085 81 E HA -0.238 4.113 4.350 0.001 0.000 0.194 81 E C 1.972 178.703 176.600 0.219 0.000 0.994 81 E CA 1.201 57.725 56.400 0.208 0.000 0.801 81 E CB 0.210 30.018 29.700 0.180 0.000 0.743 81 E HN 0.388 nan 8.360 nan 0.000 0.453 82 E N 0.134 120.453 120.200 0.199 0.000 2.158 82 E HA -0.121 4.230 4.350 0.001 0.000 0.191 82 E C 2.096 178.780 176.600 0.141 0.000 0.982 82 E CA 0.396 56.889 56.400 0.154 0.000 0.823 82 E CB -0.053 29.727 29.700 0.132 0.000 0.766 82 E HN 0.256 nan 8.360 nan 0.000 0.468 83 L N -0.284 121.044 121.223 0.175 0.000 2.044 83 L HA -0.058 4.283 4.340 0.001 0.000 0.205 83 L C 2.143 179.001 176.870 -0.020 0.000 1.075 83 L CA 1.377 56.267 54.840 0.083 0.000 0.747 83 L CB -0.928 41.192 42.059 0.100 0.000 0.903 83 L HN 0.050 nan 8.230 nan 0.000 0.435 84 F N -0.511 119.508 119.950 0.115 0.000 2.365 84 F HA -0.071 4.457 4.527 0.001 0.000 0.300 84 F C 2.338 178.192 175.800 0.090 0.000 1.090 84 F CA 0.834 58.905 58.000 0.118 0.000 1.408 84 F CB -0.720 38.353 39.000 0.122 0.000 1.060 84 F HN 0.058 nan 8.300 nan 0.000 0.534 85 A N -0.782 122.156 122.820 0.196 0.000 2.119 85 A HA 0.026 4.347 4.320 0.001 0.000 0.217 85 A C 2.031 179.647 177.584 0.053 0.000 1.153 85 A CA 1.573 53.682 52.037 0.121 0.000 0.692 85 A CB -0.558 18.508 19.000 0.110 0.000 0.799 85 A HN 0.212 nan 8.150 nan 0.000 0.458 86 V N -1.551 118.376 119.914 0.023 0.000 2.948 86 V HA 0.212 4.333 4.120 0.001 0.000 0.234 86 V C 0.218 176.278 176.094 -0.056 0.000 1.205 86 V CA 1.025 63.308 62.300 -0.028 0.000 1.234 86 V CB 0.500 32.297 31.823 -0.044 0.000 1.020 86 V HN 0.520 nan 8.190 nan 0.000 0.491 87 E N -0.339 119.807 120.200 -0.091 0.000 2.499 87 E HA 0.291 4.642 4.350 0.001 0.000 0.327 87 E C -2.598 173.863 176.600 -0.231 0.000 0.929 87 E CA -1.189 55.144 56.400 -0.112 0.000 0.788 87 E CB 1.876 31.516 29.700 -0.100 0.000 1.452 87 E HN 0.056 nan 8.360 nan 0.000 0.387 88 P HA 0.021 nan 4.420 nan 0.000 0.222 88 P C -0.039 177.206 177.300 -0.091 0.000 1.147 88 P CA 0.856 63.770 63.100 -0.309 0.000 0.790 88 P CB 0.171 31.993 31.700 0.203 0.000 0.780 89 A N -0.487 122.312 122.820 -0.035 0.000 2.565 89 A HA 0.165 4.486 4.320 0.001 0.000 0.237 89 A C 1.382 179.019 177.584 0.088 0.000 1.053 89 A CA 1.328 53.378 52.037 0.021 0.000 0.755 89 A CB -1.054 17.945 19.000 -0.001 0.000 0.980 89 A HN 0.246 nan 8.150 nan 0.000 0.506 90 T N 1.640 116.328 114.554 0.224 0.000 12.655 90 T HA -0.306 4.045 4.350 0.001 0.000 0.417 90 T C 1.901 176.793 174.700 0.320 0.000 1.457 90 T CA 2.300 64.619 62.100 0.365 0.000 2.398 90 T CB -1.814 67.306 68.868 0.420 0.000 2.819 90 T HN 0.955 nan 8.240 nan 0.000 0.750 91 S N 0.594 116.370 115.700 0.127 0.000 2.380 91 S HA -0.145 4.326 4.470 0.001 0.000 0.229 91 S C 1.766 176.517 174.600 0.252 0.000 1.043 91 S CA 1.890 60.088 58.200 -0.003 0.000 1.038 91 S CB -0.376 62.419 63.200 -0.675 0.000 0.872 91 S HN 0.581 nan 8.310 nan 0.000 0.456 92 I N 1.542 122.295 120.570 0.306 0.000 2.394 92 I HA -0.146 4.025 4.170 0.001 0.000 0.251 92 I C 2.055 178.380 176.117 0.347 0.000 1.136 92 I CA 1.372 62.958 61.300 0.477 0.000 1.425 92 I CB -0.577 37.677 38.000 0.422 0.000 1.079 92 I HN 0.201 nan 8.210 nan 0.000 0.425 93 T N 0.809 115.569 114.554 0.344 0.000 2.777 93 T HA -0.110 4.241 4.350 0.001 0.000 0.266 93 T C 1.982 176.934 174.700 0.421 0.000 1.040 93 T CA 1.934 64.233 62.100 0.330 0.000 1.141 93 T CB -0.436 68.632 68.868 0.334 0.000 0.868 93 T HN 0.315 nan 8.240 nan 0.000 0.444 94 I N 0.784 121.634 120.570 0.467 0.000 2.208 94 I HA -0.159 4.012 4.170 0.001 0.000 0.245 94 I C 2.476 178.735 176.117 0.237 0.000 1.097 94 I CA 1.017 62.529 61.300 0.354 0.000 1.363 94 I CB -0.400 37.737 38.000 0.229 0.000 1.051 94 I HN 0.093 nan 8.210 nan 0.000 0.413 95 V N 0.638 120.696 119.914 0.241 0.000 2.379 95 V HA -0.197 3.924 4.120 0.001 0.000 0.245 95 V C 2.627 178.763 176.094 0.071 0.000 1.044 95 V CA 1.776 64.170 62.300 0.156 0.000 1.036 95 V CB -0.698 31.252 31.823 0.211 0.000 0.664 95 V HN 0.468 nan 8.190 nan 0.000 0.453 96 A N -0.393 122.485 122.820 0.097 0.000 1.902 96 A HA -0.224 4.097 4.320 0.001 0.000 0.217 96 A C 2.393 179.974 177.584 -0.004 0.000 1.181 96 A CA 2.487 54.539 52.037 0.026 0.000 0.623 96 A CB -1.012 18.015 19.000 0.045 0.000 0.818 96 A HN 0.474 nan 8.150 nan 0.000 0.443 97 T N 0.335 114.925 114.554 0.058 0.000 2.720 97 T HA -0.103 4.248 4.350 0.001 0.000 0.268 97 T C 2.183 176.827 174.700 -0.093 0.000 1.037 97 T CA 1.795 63.908 62.100 0.022 0.000 1.144 97 T CB -0.449 68.538 68.868 0.198 0.000 0.864 97 T HN 0.611 nan 8.240 nan 0.000 0.444 98 A N 1.031 123.824 122.820 -0.044 0.000 1.930 98 A HA 0.066 4.387 4.320 0.001 0.000 0.217 98 A C 2.303 179.802 177.584 -0.142 0.000 1.175 98 A CA 0.951 52.935 52.037 -0.088 0.000 0.627 98 A CB -0.776 18.206 19.000 -0.031 0.000 0.815 98 A HN 0.464 nan 8.150 nan 0.000 0.443 99 L N -0.473 120.659 121.223 -0.153 0.000 2.017 99 L HA -0.138 4.203 4.340 0.001 0.000 0.208 99 L C 2.590 179.308 176.870 -0.253 0.000 1.073 99 L CA 1.861 56.555 54.840 -0.243 0.000 0.745 99 L CB -1.040 40.845 42.059 -0.290 0.000 0.894 99 L HN 0.464 nan 8.230 nan 0.000 0.432 100 G N 0.209 108.889 108.800 -0.201 0.000 2.469 100 G HA2 -0.286 3.675 3.960 0.001 0.000 0.219 100 G HA3 -0.286 3.675 3.960 0.001 0.000 0.219 100 G C 1.508 176.278 174.900 -0.217 0.000 1.150 100 G CA 1.008 45.996 45.100 -0.186 0.000 0.763 100 G HN 0.438 nan 8.290 nan 0.000 0.561 101 L N -0.212 120.853 121.223 -0.264 0.000 2.395 101 L HA 0.108 4.449 4.340 0.001 0.000 0.218 101 L C 2.835 179.594 176.870 -0.184 0.000 1.130 101 L CA -0.124 54.556 54.840 -0.266 0.000 0.826 101 L CB -0.363 41.486 42.059 -0.349 0.000 0.941 101 L HN 0.074 nan 8.230 nan 0.000 0.451 102 M N 0.568 120.057 119.600 -0.185 0.000 2.082 102 M HA -0.117 4.364 4.480 0.001 0.000 0.258 102 M C -0.174 176.043 176.300 -0.140 0.000 1.069 102 M CA 2.137 57.342 55.300 -0.158 0.000 1.102 102 M CB -1.918 30.570 32.600 -0.187 0.000 1.336 102 M HN 0.046 nan 8.290 nan 0.000 0.404 103 P HA -0.045 nan 4.420 nan 0.000 0.219 103 P C 1.904 179.141 177.300 -0.106 0.000 1.150 103 P CA 0.891 63.913 63.100 -0.129 0.000 0.814 103 P CB -0.047 31.572 31.700 -0.136 0.000 0.787 104 V N -0.062 119.790 119.914 -0.104 0.000 2.307 104 V HA -0.222 3.899 4.120 0.001 0.000 0.245 104 V C 2.347 178.418 176.094 -0.038 0.000 1.045 104 V CA 1.604 63.867 62.300 -0.061 0.000 1.024 104 V CB -1.136 30.667 31.823 -0.034 0.000 0.651 104 V HN 0.033 nan 8.190 nan 0.000 0.449 105 I N -0.356 120.182 120.570 -0.053 0.000 2.315 105 I HA -0.275 3.896 4.170 0.001 0.000 0.251 105 I C 2.041 178.131 176.117 -0.045 0.000 1.125 105 I CA 1.655 62.929 61.300 -0.043 0.000 1.392 105 I CB -0.205 37.761 38.000 -0.057 0.000 1.065 105 I HN 0.281 nan 8.210 nan 0.000 0.424 106 L N 0.017 121.202 121.223 -0.063 0.000 2.529 106 L HA 0.057 4.398 4.340 0.001 0.000 0.223 106 L C 1.390 178.220 176.870 -0.066 0.000 1.113 106 L CA -0.392 54.406 54.840 -0.070 0.000 0.861 106 L CB -0.231 41.771 42.059 -0.095 0.000 1.012 106 L HN 0.434 nan 8.230 nan 0.000 0.461 107 C N -1.057 118.210 119.300 -0.055 0.000 2.500 107 C HA 0.211 4.671 4.460 0.001 0.000 0.367 107 C C 1.587 176.559 174.990 -0.031 0.000 1.283 107 C CA -0.722 58.267 59.018 -0.048 0.000 2.456 107 C CB 0.597 28.311 27.740 -0.044 0.000 2.457 107 C HN 0.563 nan 8.230 nan 0.000 0.632 108 D N 0.440 120.823 120.400 -0.029 0.000 2.379 108 D HA 0.023 4.664 4.640 0.001 0.000 0.243 108 D C 0.546 176.843 176.300 -0.004 0.000 1.088 108 D CA 0.660 54.649 54.000 -0.018 0.000 0.925 108 D CB -0.434 40.355 40.800 -0.019 0.000 0.888 108 D HN 0.571 nan 8.370 nan 0.000 0.529 109 S N -0.062 115.640 115.700 0.004 0.000 2.399 109 S HA 0.382 4.853 4.470 0.001 0.000 0.215 109 S C -2.076 172.543 174.600 0.031 0.000 1.456 109 S CA -1.406 56.805 58.200 0.019 0.000 1.199 109 S CB 1.203 64.417 63.200 0.024 0.000 1.063 109 S HN -0.243 nan 8.310 nan 0.000 0.476 110 P HA -0.127 nan 4.420 nan 0.000 0.217 110 P C 1.415 178.734 177.300 0.031 0.000 1.148 110 P CA 1.208 64.323 63.100 0.024 0.000 0.828 110 P CB 0.064 31.773 31.700 0.015 0.000 0.783 111 S N -1.129 114.590 115.700 0.032 0.000 2.371 111 S HA -0.090 4.381 4.470 0.001 0.000 0.224 111 S C 1.813 176.441 174.600 0.046 0.000 1.029 111 S CA 0.701 58.917 58.200 0.028 0.000 0.978 111 S CB -1.345 61.870 63.200 0.024 0.000 0.833 111 S HN 0.001 nan 8.310 nan 0.000 0.466 112 L N 2.098 123.380 121.223 0.099 0.000 2.027 112 L HA -0.048 4.293 4.340 0.001 0.000 0.206 112 L C 2.679 179.697 176.870 0.245 0.000 1.074 112 L CA 1.689 56.664 54.840 0.224 0.000 0.745 112 L CB -1.122 41.064 42.059 0.212 0.000 0.898 112 L HN 0.321 nan 8.230 nan 0.000 0.433 113 Q N -0.925 118.959 119.800 0.140 0.000 2.062 113 Q HA -0.289 4.051 4.340 0.001 0.000 0.209 113 Q C 2.164 178.226 176.000 0.103 0.000 0.996 113 Q CA 1.943 57.814 55.803 0.113 0.000 0.859 113 Q CB -0.431 28.343 28.738 0.059 0.000 0.920 113 Q HN 0.502 nan 8.270 nan 0.000 0.415 114 E N 1.190 121.424 120.200 0.057 0.000 2.058 114 E HA -0.231 4.120 4.350 0.001 0.000 0.194 114 E C 1.915 178.507 176.600 -0.012 0.000 0.997 114 E CA 1.296 57.709 56.400 0.022 0.000 0.801 114 E CB 0.005 29.706 29.700 0.002 0.000 0.746 114 E HN 0.223 nan 8.360 nan 0.000 0.450 115 K N -0.984 119.368 120.400 -0.080 0.000 2.103 115 K HA -0.085 4.236 4.320 0.001 0.000 0.204 115 K C 1.981 178.386 176.600 -0.325 0.000 1.052 115 K CA 0.964 57.087 56.287 -0.275 0.000 0.945 115 K CB -0.069 32.139 32.500 -0.486 0.000 0.722 115 K HN 0.022 nan 8.250 nan 0.000 0.443 116 F N 0.665 120.661 119.950 0.078 0.000 2.530 116 F HA 0.125 4.653 4.527 0.001 0.000 0.292 116 F C 1.694 177.630 175.800 0.227 0.000 1.109 116 F CA 0.341 58.417 58.000 0.127 0.000 1.450 116 F CB 0.052 39.112 39.000 0.100 0.000 1.114 116 F HN -0.100 nan 8.300 nan 0.000 0.560 117 L N -0.095 121.327 121.223 0.331 0.000 2.395 117 L HA -0.102 4.239 4.340 0.001 0.000 0.218 117 L C 2.366 179.419 176.870 0.306 0.000 1.130 117 L CA 0.672 55.723 54.840 0.353 0.000 0.826 117 L CB -0.552 41.624 42.059 0.196 0.000 0.941 117 L HN 0.089 nan 8.230 nan 0.000 0.451 118 K N 1.274 121.764 120.400 0.151 0.000 2.052 118 K HA -0.204 4.117 4.320 0.001 0.000 0.215 118 K C -0.665 175.937 176.600 0.003 0.000 1.053 118 K CA 1.992 58.310 56.287 0.052 0.000 0.934 118 K CB -0.743 31.751 32.500 -0.009 0.000 0.717 118 K HN 0.207 nan 8.250 nan 0.000 0.450 119 P HA -0.043 nan 4.420 nan 0.000 0.233 119 P C 0.382 177.480 177.300 -0.337 0.000 1.167 119 P CA 0.927 63.861 63.100 -0.277 0.000 0.770 119 P CB 0.056 31.489 31.700 -0.445 0.000 0.837 120 F N -0.328 119.666 119.950 0.073 0.000 2.530 120 F HA 0.184 4.712 4.527 0.001 0.000 0.292 120 F C 2.006 177.832 175.800 0.043 0.000 1.109 120 F CA 0.301 58.345 58.000 0.073 0.000 1.450 120 F CB -0.714 38.334 39.000 0.081 0.000 1.114 120 F HN -0.171 nan 8.300 nan 0.000 0.560 121 I N -1.861 118.814 120.570 0.175 0.000 3.793 121 I HA 0.106 4.277 4.170 0.001 0.000 0.315 121 I C 1.852 177.997 176.117 0.046 0.000 1.275 121 I CA 0.770 62.128 61.300 0.098 0.000 1.214 121 I CB -0.429 37.621 38.000 0.082 0.000 1.018 121 I HN 0.098 nan 8.210 nan 0.000 0.439 122 S N 0.908 116.626 115.700 0.030 0.000 2.458 122 S HA 0.238 4.708 4.470 0.001 0.000 0.223 122 S C 1.842 176.442 174.600 0.001 0.000 1.019 122 S CA 0.678 58.880 58.200 0.004 0.000 0.937 122 S CB -0.189 63.000 63.200 -0.017 0.000 0.788 122 S HN 0.782 nan 8.310 nan 0.000 0.511 123 G N 1.421 110.227 108.800 0.008 0.000 2.176 123 G HA2 -0.249 3.712 3.960 0.001 0.000 0.253 123 G HA3 -0.249 3.712 3.960 0.001 0.000 0.253 123 G C -0.161 174.738 174.900 -0.002 0.000 0.979 123 G CA 0.439 45.540 45.100 0.001 0.000 0.641 123 G HN 0.950 nan 8.290 nan 0.000 0.530 124 E N -0.424 119.776 120.200 -0.001 0.000 2.378 124 E HA 0.645 4.995 4.350 0.001 0.000 0.265 124 E C 0.695 177.301 176.600 0.011 0.000 0.932 124 E CA -0.377 56.023 56.400 -0.001 0.000 0.795 124 E CB 1.778 31.473 29.700 -0.010 0.000 1.296 124 E HN 1.761 nan 8.360 nan 0.000 0.438 125 G N 1.058 109.868 108.800 0.017 0.000 2.750 125 G HA2 -0.243 3.718 3.960 0.001 0.000 0.228 125 G HA3 -0.243 3.718 3.960 0.001 0.000 0.228 125 G C -0.730 174.238 174.900 0.114 0.000 1.367 125 G CA 0.157 45.282 45.100 0.041 0.000 0.871 125 G HN 0.558 nan 8.290 nan 0.000 0.560 126 E N 1.375 121.692 120.200 0.194 0.000 3.588 126 E HA 0.379 4.729 4.350 0.001 0.000 0.213 126 E C -2.229 174.726 176.600 0.590 0.000 1.168 126 E CA -1.285 55.398 56.400 0.471 0.000 1.254 126 E CB 1.116 31.035 29.700 0.366 0.000 1.302 126 E HN 0.498 nan 8.360 nan 0.000 0.429 127 P HA 0.033 nan 4.420 nan 0.000 0.271 127 P C -0.491 177.148 177.300 0.564 0.000 1.220 127 P CA 0.084 63.344 63.100 0.267 0.000 0.768 127 P CB 0.943 32.492 31.700 -0.251 0.000 0.848 128 L N 2.431 123.898 121.223 0.407 0.000 2.329 128 L HA 0.736 5.076 4.340 0.001 0.000 0.279 128 L C 0.597 177.715 176.870 0.414 0.000 1.014 128 L CA -0.851 54.168 54.840 0.298 0.000 0.814 128 L CB 1.799 43.806 42.059 -0.086 0.000 1.257 128 L HN 0.375 nan 8.230 nan 0.000 0.424 129 A N 1.888 124.856 122.820 0.246 0.000 2.346 129 A HA 0.884 5.205 4.320 0.001 0.000 0.313 129 A C -0.644 176.940 177.584 -0.000 0.000 1.140 129 A CA -0.544 51.533 52.037 0.067 0.000 0.826 129 A CB 1.990 20.851 19.000 -0.232 0.000 1.332 129 A HN 0.535 nan 8.150 nan 0.000 0.457 130 S N -0.488 115.199 115.700 -0.022 0.000 2.562 130 S HA 0.463 4.933 4.470 0.001 0.000 0.274 130 S C -1.979 172.593 174.600 -0.047 0.000 1.160 130 S CA -0.485 57.697 58.200 -0.030 0.000 0.933 130 S CB 1.099 64.301 63.200 0.003 0.000 1.100 130 S HN 1.616 nan 8.310 nan 0.000 0.468 131 L N 5.915 127.094 121.223 -0.074 0.000 2.262 131 L HA 0.650 4.991 4.340 0.001 0.000 0.288 131 L C -0.766 176.113 176.870 0.015 0.000 1.035 131 L CA -0.024 54.769 54.840 -0.078 0.000 0.820 131 L CB 0.414 42.351 42.059 -0.203 0.000 1.204 131 L HN 0.798 nan 8.230 nan 0.000 0.424 132 M N 5.629 125.253 119.600 0.040 0.000 2.365 132 M HA 0.220 4.701 4.480 0.001 0.000 0.350 132 M C 0.505 176.864 176.300 0.099 0.000 1.274 132 M CA -0.090 55.257 55.300 0.078 0.000 1.252 132 M CB 0.380 33.029 32.600 0.082 0.000 1.297 132 M HN 0.699 nan 8.290 nan 0.000 0.438 133 H N 0.222 119.298 119.070 0.010 0.000 2.481 133 H HA 0.275 4.832 4.556 0.001 0.000 0.291 133 H C 0.124 175.383 175.328 -0.115 0.000 1.009 133 H CA 0.232 56.222 56.048 -0.096 0.000 1.282 133 H CB 0.885 30.565 29.762 -0.137 0.000 1.457 133 H HN 0.440 nan 8.280 nan 0.000 0.525 134 S N 1.490 117.201 115.700 0.019 0.000 2.549 134 S HA 0.124 4.595 4.470 0.001 0.000 0.279 134 S C -0.180 174.431 174.600 0.020 0.000 1.321 134 S CA 0.023 58.242 58.200 0.032 0.000 1.054 134 S CB 1.156 64.490 63.200 0.224 0.000 0.899 134 S HN 0.363 nan 8.310 nan 0.000 0.497 135 E N 2.091 122.293 120.200 0.003 0.000 2.336 135 E HA 0.276 4.627 4.350 0.001 0.000 0.267 135 E C -1.994 174.593 176.600 -0.022 0.000 0.906 135 E CA -2.221 54.161 56.400 -0.030 0.000 0.781 135 E CB 1.292 30.960 29.700 -0.053 0.000 1.261 135 E HN 0.196 nan 8.360 nan 0.000 0.436 136 P HA -0.084 nan 4.420 nan 0.000 0.222 136 P C 0.268 177.542 177.300 -0.043 0.000 1.147 136 P CA 1.225 64.231 63.100 -0.157 0.000 0.790 136 P CB 0.178 31.734 31.700 -0.239 0.000 0.780 137 N N -1.083 117.608 118.700 -0.015 0.000 2.336 137 N HA 0.187 4.928 4.740 0.001 0.000 0.189 137 N C 0.541 176.066 175.510 0.024 0.000 1.113 137 N CA 0.216 53.269 53.050 0.006 0.000 0.858 137 N CB 0.202 38.692 38.487 0.006 0.000 0.970 137 N HN 0.096 nan 8.380 nan 0.000 0.471 138 G N 0.249 109.072 108.800 0.038 0.000 2.699 138 G HA2 -0.214 3.747 3.960 0.001 0.000 0.686 138 G HA3 -0.214 3.747 3.960 0.001 0.000 0.686 138 G C 0.269 175.176 174.900 0.011 0.000 1.301 138 G CA -0.132 44.990 45.100 0.037 0.000 0.816 138 G HN 0.168 nan 8.290 nan 0.000 0.595 139 T N -2.611 111.942 114.554 -0.003 0.000 3.041 139 T HA 0.575 4.926 4.350 0.001 0.000 0.276 139 T C 2.281 177.047 174.700 0.110 0.000 0.948 139 T CA 1.356 63.448 62.100 -0.014 0.000 0.885 139 T CB 0.548 69.290 68.868 -0.209 0.000 1.175 139 T HN 2.053 nan 8.240 nan 0.000 0.529 140 A N 2.719 125.584 122.820 0.074 0.000 2.024 140 A HA -0.082 4.238 4.320 0.001 0.000 0.220 140 A C 1.734 179.419 177.584 0.168 0.000 1.164 140 A CA 1.663 53.761 52.037 0.101 0.000 0.643 140 A CB -0.787 18.236 19.000 0.039 0.000 0.806 140 A HN 0.638 nan 8.150 nan 0.000 0.451 141 N N -0.695 118.101 118.700 0.160 0.000 2.203 141 N HA 0.044 4.784 4.740 0.001 0.000 0.207 141 N C 1.147 176.749 175.510 0.154 0.000 1.130 141 N CA 0.242 53.365 53.050 0.122 0.000 0.861 141 N CB 0.048 38.572 38.487 0.062 0.000 1.005 141 N HN 0.822 nan 8.380 nan 0.000 0.507 142 W N 0.955 122.248 121.300 -0.012 0.000 2.308 142 W HA -0.151 4.510 4.660 0.002 0.000 0.301 142 W C 0.178 176.698 176.519 0.001 0.000 1.220 142 W CA 0.692 58.029 57.345 -0.013 0.000 1.240 142 W CB -0.937 28.515 29.460 -0.013 0.000 1.142 142 W HN 0.081 nan 8.180 nan 0.000 0.521 143 L N 1.244 122.134 121.223 -0.556 0.000 2.685 143 L HA 0.199 4.540 4.340 0.001 0.000 0.233 143 L C 1.265 177.981 176.870 -0.257 0.000 1.173 143 L CA -0.011 54.481 54.840 -0.580 0.000 0.961 143 L CB -0.669 40.913 42.059 -0.795 0.000 1.217 143 L HN -0.029 nan 8.230 nan 0.000 0.478 144 Q N 2.264 121.984 119.800 -0.134 0.000 2.296 144 Q HA 0.085 4.426 4.340 0.001 0.000 0.262 144 Q C -0.098 175.861 176.000 -0.070 0.000 0.981 144 Q CA -0.164 55.592 55.803 -0.079 0.000 0.905 144 Q CB 0.946 29.664 28.738 -0.034 0.000 1.186 144 Q HN 0.080 nan 8.270 nan 0.000 0.399 145 K N 2.664 123.024 120.400 -0.066 0.000 2.383 145 K HA 0.164 4.485 4.320 0.001 0.000 0.286 145 K C 0.371 176.951 176.600 -0.033 0.000 1.051 145 K CA 1.058 57.314 56.287 -0.051 0.000 0.974 145 K CB 0.025 32.496 32.500 -0.049 0.000 0.968 145 K HN 0.947 nan 8.250 nan 0.000 0.475 146 G N 2.553 111.338 108.800 -0.026 0.000 2.179 146 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 146 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 146 G C 0.320 175.213 174.900 -0.010 0.000 0.990 146 G CA -0.262 44.828 45.100 -0.016 0.000 0.646 146 G HN 0.898 nan 8.290 nan 0.000 0.517 147 G N 0.031 108.823 108.800 -0.012 0.000 2.528 147 G HA2 0.646 4.607 3.960 0.001 0.000 0.289 147 G HA3 0.646 4.607 3.960 0.001 0.000 0.289 147 G C -0.449 174.453 174.900 0.004 0.000 1.192 147 G CA -0.361 44.738 45.100 -0.002 0.000 0.921 147 G HN 0.066 nan 8.290 nan 0.000 0.512 148 P HA 0.049 nan 4.420 nan 0.000 0.234 148 P C 1.326 178.642 177.300 0.026 0.000 1.167 148 P CA 1.046 64.157 63.100 0.017 0.000 0.763 148 P CB -0.195 31.517 31.700 0.019 0.000 0.835 149 G N 0.762 109.580 108.800 0.030 0.000 2.726 149 G HA2 -0.281 3.680 3.960 0.001 0.000 0.261 149 G HA3 -0.281 3.680 3.960 0.001 0.000 0.261 149 G C -0.307 174.638 174.900 0.074 0.000 1.352 149 G CA -0.420 44.711 45.100 0.051 0.000 0.906 149 G HN 0.295 nan 8.290 nan 0.000 0.566 150 L N 0.077 121.362 121.223 0.104 0.000 2.499 150 L HA 0.090 4.431 4.340 0.001 0.000 0.281 150 L C 1.622 178.514 176.870 0.037 0.000 1.234 150 L CA 0.147 55.027 54.840 0.066 0.000 0.839 150 L CB 0.418 42.517 42.059 0.067 0.000 1.104 150 L HN 0.547 nan 8.230 nan 0.000 0.500 151 Q N 0.251 120.062 119.800 0.018 0.000 2.282 151 Q HA 0.144 4.485 4.340 0.001 0.000 0.206 151 Q C -0.171 175.844 176.000 0.027 0.000 0.878 151 Q CA 0.248 56.065 55.803 0.023 0.000 0.944 151 Q CB 0.666 29.416 28.738 0.020 0.000 1.100 151 Q HN 0.588 nan 8.270 nan 0.000 0.509 152 T N 2.192 116.755 114.554 0.015 0.000 2.770 152 T HA 0.376 4.727 4.350 0.001 0.000 0.297 152 T C -0.046 174.654 174.700 0.000 0.000 0.997 152 T CA -0.250 61.859 62.100 0.015 0.000 0.949 152 T CB 0.925 69.798 68.868 0.009 0.000 0.941 152 T HN 0.172 nan 8.240 nan 0.000 0.457 153 T N 0.425 114.987 114.554 0.014 0.000 2.912 153 T HA 0.860 5.210 4.350 0.001 0.000 0.288 153 T C -0.523 174.197 174.700 0.035 0.000 1.030 153 T CA -1.051 61.066 62.100 0.029 0.000 1.020 153 T CB 1.962 70.859 68.868 0.047 0.000 1.056 153 T HN 0.546 nan 8.240 nan 0.000 0.480 154 A N 2.455 125.320 122.820 0.075 0.000 2.365 154 A HA 0.849 5.170 4.320 0.001 0.000 0.318 154 A C -0.033 177.735 177.584 0.307 0.000 1.091 154 A CA -1.248 50.896 52.037 0.177 0.000 0.763 154 A CB 1.171 20.248 19.000 0.129 0.000 1.248 154 A HN 1.097 nan 8.150 nan 0.000 0.442 155 R N 0.828 121.503 120.500 0.292 0.000 2.803 155 R HA 0.724 5.065 4.340 0.001 0.000 0.276 155 R C -1.003 175.293 176.300 -0.007 0.000 0.978 155 R CA -0.953 55.255 56.100 0.181 0.000 0.939 155 R CB 1.290 31.628 30.300 0.063 0.000 1.179 155 R HN 0.314 nan 8.270 nan 0.000 0.472 156 K N 1.993 122.179 120.400 -0.356 0.000 2.284 156 K HA 0.228 4.549 4.320 0.001 0.000 0.287 156 K C -1.300 175.067 176.600 -0.388 0.000 1.081 156 K CA -0.515 55.297 56.287 -0.790 0.000 0.910 156 K CB 0.965 32.836 32.500 -1.048 0.000 1.088 156 K HN 0.520 nan 8.250 nan 0.000 0.478 157 V N 4.973 124.710 119.914 -0.295 0.000 2.327 157 V HA 0.562 4.683 4.120 0.001 0.000 0.272 157 V C 0.773 176.807 176.094 -0.101 0.000 1.019 157 V CA -0.043 62.178 62.300 -0.130 0.000 0.814 157 V CB 0.148 31.961 31.823 -0.018 0.000 1.040 157 V HN 1.007 nan 8.190 nan 0.000 0.440 158 G N 4.938 113.659 108.800 -0.131 0.000 2.514 158 G HA2 -0.284 3.677 3.960 0.001 0.000 0.265 158 G HA3 -0.284 3.677 3.960 0.001 0.000 0.265 158 G C 0.633 175.447 174.900 -0.144 0.000 1.150 158 G CA 0.387 45.422 45.100 -0.107 0.000 0.959 158 G HN 0.934 nan 8.290 nan 0.000 0.556 159 N N 2.001 120.653 118.700 -0.080 0.000 2.370 159 N HA 0.143 4.883 4.740 0.001 0.000 0.198 159 N C 0.371 175.896 175.510 0.026 0.000 1.156 159 N CA 1.131 54.153 53.050 -0.047 0.000 0.839 159 N CB 0.509 38.998 38.487 0.003 0.000 0.989 159 N HN 0.810 nan 8.380 nan 0.000 0.468 160 E N -0.602 119.585 120.200 -0.022 0.000 2.359 160 E HA 0.392 4.743 4.350 0.001 0.000 0.266 160 E C -1.372 175.182 176.600 -0.077 0.000 0.920 160 E CA -0.805 55.644 56.400 0.082 0.000 0.788 160 E CB 1.315 31.130 29.700 0.192 0.000 1.279 160 E HN 0.103 nan 8.360 nan 0.000 0.438 161 W N 0.656 122.017 121.300 0.103 0.000 2.627 161 W HA 0.500 5.161 4.660 0.001 0.000 0.339 161 W C -0.913 175.590 176.519 -0.027 0.000 1.058 161 W CA -0.530 56.844 57.345 0.048 0.000 1.223 161 W CB 1.405 30.896 29.460 0.051 0.000 1.389 161 W HN 0.126 nan 8.180 nan 0.000 0.541 162 V N 4.453 124.456 119.914 0.148 0.000 2.495 162 V HA 0.453 4.574 4.120 0.001 0.000 0.298 162 V C -0.202 175.934 176.094 0.069 0.000 1.031 162 V CA -1.084 61.188 62.300 -0.048 0.000 0.871 162 V CB 1.360 33.048 31.823 -0.225 0.000 0.988 162 V HN 0.358 nan 8.190 nan 0.000 0.432 163 I N 3.089 123.706 120.570 0.078 0.000 2.336 163 I HA 0.465 4.636 4.170 0.001 0.000 0.292 163 I C 0.152 176.324 176.117 0.092 0.000 0.991 163 I CA 0.157 61.468 61.300 0.019 0.000 1.227 163 I CB 1.713 39.567 38.000 -0.244 0.000 1.366 163 I HN 0.551 nan 8.210 nan 0.000 0.466 164 S N 3.671 119.414 115.700 0.072 0.000 2.502 164 S HA 0.914 5.384 4.470 0.001 0.000 0.304 164 S C 0.072 174.733 174.600 0.100 0.000 1.097 164 S CA -0.452 57.812 58.200 0.106 0.000 1.045 164 S CB 1.944 65.189 63.200 0.075 0.000 1.019 164 S HN 1.048 nan 8.310 nan 0.000 0.481 165 G N 2.548 111.429 108.800 0.136 0.000 2.325 165 G HA2 0.183 4.143 3.960 0.001 0.000 0.285 165 G HA3 0.183 4.143 3.960 0.001 0.000 0.285 165 G C -2.211 172.767 174.900 0.130 0.000 1.303 165 G CA -0.872 44.293 45.100 0.108 0.000 0.970 165 G HN 0.568 nan 8.290 nan 0.000 0.490 166 E N -0.025 120.228 120.200 0.088 0.000 2.312 166 E HA 0.677 5.027 4.350 0.001 0.000 0.267 166 E C -1.029 175.607 176.600 0.060 0.000 0.894 166 E CA -1.086 55.347 56.400 0.055 0.000 0.773 166 E CB 2.519 32.269 29.700 0.083 0.000 1.241 166 E HN 0.297 nan 8.360 nan 0.000 0.432 167 K N 1.430 121.847 120.400 0.029 0.000 2.426 167 K HA 0.586 4.907 4.320 0.001 0.000 0.251 167 K C -0.977 175.589 176.600 -0.056 0.000 0.941 167 K CA -0.735 55.554 56.287 0.003 0.000 0.808 167 K CB 2.313 34.838 32.500 0.042 0.000 1.265 167 K HN 0.460 nan 8.250 nan 0.000 0.432 168 L N 1.470 122.612 121.223 -0.136 0.000 2.409 168 L HA 0.376 4.717 4.340 0.001 0.000 0.262 168 L C -0.513 176.234 176.870 -0.204 0.000 0.992 168 L CA -0.260 54.349 54.840 -0.385 0.000 0.817 168 L CB 1.460 43.056 42.059 -0.772 0.000 1.350 168 L HN 0.907 nan 8.230 nan 0.000 0.411 169 W N -0.091 121.168 121.300 -0.068 0.000 0.780 169 W HA -0.200 4.461 4.660 0.001 0.000 0.222 169 W C -1.815 174.680 176.519 -0.040 0.000 0.936 169 W CA -0.513 56.802 57.345 -0.049 0.000 0.349 169 W CB -2.081 27.358 29.460 -0.036 0.000 1.933 169 W HN 0.311 nan 8.180 nan 0.000 1.182 170 P HA 0.196 nan 4.420 nan 0.000 0.265 170 P C 0.253 177.573 177.300 0.034 0.000 1.222 170 P CA 0.826 63.986 63.100 0.100 0.000 0.767 170 P CB 1.187 32.931 31.700 0.073 0.000 0.801 171 S N 3.602 119.316 115.700 0.022 0.000 2.549 171 S HA 0.094 4.565 4.470 0.001 0.000 0.283 171 S C 0.893 175.438 174.600 -0.093 0.000 1.320 171 S CA 0.231 58.402 58.200 -0.048 0.000 1.058 171 S CB -0.483 62.711 63.200 -0.011 0.000 0.882 171 S HN 0.506 nan 8.310 nan 0.000 0.498 172 N N 0.510 119.085 118.700 -0.208 0.000 2.980 172 N HA -0.184 4.557 4.740 0.001 0.000 0.213 172 N C 1.254 176.707 175.510 -0.096 0.000 0.892 172 N CA 1.453 54.383 53.050 -0.199 0.000 1.025 172 N CB -1.899 36.522 38.487 -0.109 0.000 1.030 172 N HN 0.640 nan 8.380 nan 0.000 0.585 173 S N -0.929 114.742 115.700 -0.048 0.000 2.400 173 S HA -0.024 4.447 4.470 0.001 0.000 0.232 173 S C 1.790 176.460 174.600 0.117 0.000 1.025 173 S CA 1.420 59.641 58.200 0.035 0.000 0.993 173 S CB -0.521 62.695 63.200 0.027 0.000 0.808 173 S HN 0.542 nan 8.310 nan 0.000 0.478 174 G N 0.312 109.191 108.800 0.130 0.000 3.189 174 G HA2 0.509 4.470 3.960 0.001 0.000 0.225 174 G HA3 0.509 4.470 3.960 0.001 0.000 0.225 174 G C 0.854 175.906 174.900 0.254 0.000 1.159 174 G CA 0.067 45.342 45.100 0.290 0.000 0.763 174 G HN 1.100 nan 8.290 nan 0.000 0.549 175 G N -0.529 108.335 108.800 0.107 0.000 2.641 175 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 175 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 175 G C 0.693 175.622 174.900 0.048 0.000 1.315 175 G CA 0.166 45.272 45.100 0.010 0.000 0.907 175 G HN 0.298 nan 8.290 nan 0.000 0.572 176 W N 0.279 121.670 121.300 0.151 0.000 2.595 176 W HA 0.241 4.901 4.660 0.001 0.000 0.257 176 W C 2.087 178.600 176.519 -0.010 0.000 1.267 176 W CA 1.118 58.487 57.345 0.040 0.000 1.300 176 W CB 0.101 29.511 29.460 -0.083 0.000 1.120 176 W HN 0.708 nan 8.180 nan 0.000 0.618 177 D N -4.682 115.835 120.400 0.195 0.000 2.516 177 D HA -0.042 4.599 4.640 0.001 0.000 0.241 177 D C 0.330 176.713 176.300 0.139 0.000 1.246 177 D CA -0.504 53.556 54.000 0.099 0.000 0.808 177 D CB -0.770 40.114 40.800 0.140 0.000 1.147 177 D HN 0.055 nan 8.370 nan 0.000 0.527 178 Y N 0.280 120.681 120.300 0.167 0.000 4.936 178 Y HA -0.239 4.312 4.550 0.001 0.000 0.266 178 Y C 0.852 176.876 175.900 0.207 0.000 0.909 178 Y CA 0.332 58.525 58.100 0.155 0.000 1.828 178 Y CB -2.214 36.308 38.460 0.104 0.000 1.283 178 Y HN 0.190 nan 8.280 nan 0.000 0.511 179 K N 1.010 121.591 120.400 0.302 0.000 2.505 179 K HA 0.422 4.742 4.320 0.001 0.000 0.192 179 K C 1.185 177.852 176.600 0.112 0.000 1.025 179 K CA 0.678 57.081 56.287 0.195 0.000 1.086 179 K CB 0.048 32.631 32.500 0.140 0.000 0.840 179 K HN 0.484 nan 8.250 nan 0.000 0.514 180 G N 0.537 109.458 108.800 0.202 0.000 2.587 180 G HA2 0.047 4.008 3.960 0.001 0.000 0.686 180 G HA3 0.047 4.008 3.960 0.001 0.000 0.686 180 G C -0.817 174.163 174.900 0.132 0.000 1.236 180 G CA -0.743 44.440 45.100 0.139 0.000 0.820 180 G HN 0.212 nan 8.290 nan 0.000 0.645 181 A N -0.095 122.802 122.820 0.129 0.000 2.332 181 A HA 0.629 4.950 4.320 0.001 0.000 0.258 181 A C 1.176 178.845 177.584 0.140 0.000 1.087 181 A CA 0.950 53.054 52.037 0.111 0.000 0.802 181 A CB 0.265 19.324 19.000 0.099 0.000 1.042 181 A HN 0.815 nan 8.150 nan 0.000 0.489 182 D N -0.786 119.722 120.400 0.181 0.000 2.178 182 D HA 0.074 4.715 4.640 0.001 0.000 0.202 182 D C 0.035 176.499 176.300 0.274 0.000 0.974 182 D CA 1.305 55.423 54.000 0.197 0.000 0.841 182 D CB 0.003 40.886 40.800 0.138 0.000 0.953 182 D HN 0.234 nan 8.370 nan 0.000 0.478 183 L N -0.127 121.298 121.223 0.338 0.000 2.504 183 L HA 0.602 4.942 4.340 0.001 0.000 0.265 183 L C -1.588 175.352 176.870 0.117 0.000 0.975 183 L CA -0.937 54.058 54.840 0.257 0.000 0.864 183 L CB 1.298 43.576 42.059 0.365 0.000 1.212 183 L HN -0.121 nan 8.230 nan 0.000 0.416 184 A N 4.286 127.147 122.820 0.068 0.000 2.304 184 A HA 0.728 5.049 4.320 0.001 0.000 0.323 184 A C -0.371 177.189 177.584 -0.039 0.000 1.195 184 A CA -0.428 51.628 52.037 0.032 0.000 0.826 184 A CB 0.648 19.699 19.000 0.085 0.000 1.184 184 A HN 0.775 nan 8.150 nan 0.000 0.496 185 C N 1.565 120.826 119.300 -0.065 0.000 2.370 185 C HA 0.673 5.134 4.460 0.001 0.000 0.354 185 C C 0.140 175.088 174.990 -0.071 0.000 1.218 185 C CA -0.398 58.557 59.018 -0.105 0.000 2.154 185 C CB 0.698 28.367 27.740 -0.119 0.000 2.391 185 C HN 0.608 nan 8.230 nan 0.000 0.540 186 V N 3.573 123.424 119.914 -0.104 0.000 2.462 186 V HA 0.246 4.367 4.120 0.001 0.000 0.288 186 V C -0.237 175.791 176.094 -0.110 0.000 1.020 186 V CA -0.394 61.840 62.300 -0.110 0.000 0.857 186 V CB 1.196 32.885 31.823 -0.224 0.000 1.013 186 V HN 0.716 nan 8.190 nan 0.000 0.431 187 V N 3.548 123.438 119.914 -0.040 0.000 2.508 187 V HA 0.312 4.433 4.120 0.001 0.000 0.281 187 V C 0.245 176.321 176.094 -0.030 0.000 1.041 187 V CA 0.054 62.359 62.300 0.009 0.000 1.016 187 V CB 0.916 32.831 31.823 0.153 0.000 0.984 187 V HN 0.979 nan 8.190 nan 0.000 0.478 188 C N 5.059 124.347 119.300 -0.021 0.000 2.712 188 C HA 0.555 5.015 4.460 0.001 0.000 0.308 188 C C 0.227 175.228 174.990 0.019 0.000 1.201 188 C CA -1.093 57.902 59.018 -0.039 0.000 1.554 188 C CB 1.804 29.476 27.740 -0.114 0.000 2.117 188 C HN 0.945 nan 8.230 nan 0.000 0.480 189 R N 1.568 122.088 120.500 0.034 0.000 2.254 189 R HA 0.532 4.873 4.340 0.001 0.000 0.318 189 R C -0.921 175.407 176.300 0.047 0.000 1.031 189 R CA -0.220 55.910 56.100 0.049 0.000 0.905 189 R CB 0.689 31.023 30.300 0.057 0.000 1.050 189 R HN 0.653 nan 8.270 nan 0.000 0.456 190 V N 3.983 123.931 119.914 0.056 0.000 2.446 190 V HA 0.073 4.194 4.120 0.001 0.000 0.276 190 V C 0.062 176.218 176.094 0.104 0.000 1.030 190 V CA 0.545 62.913 62.300 0.114 0.000 1.033 190 V CB 1.025 32.937 31.823 0.149 0.000 0.993 190 V HN 0.715 nan 8.190 nan 0.000 0.477 191 S N 3.304 119.070 115.700 0.111 0.000 2.733 191 S HA 0.295 4.766 4.470 0.001 0.000 0.294 191 S C 0.653 175.299 174.600 0.077 0.000 1.149 191 S CA -0.718 57.529 58.200 0.079 0.000 1.034 191 S CB 1.249 64.483 63.200 0.057 0.000 1.015 191 S HN 0.810 nan 8.310 nan 0.000 0.486 192 D N 2.352 122.788 120.400 0.060 0.000 2.117 192 D HA -0.069 4.572 4.640 0.001 0.000 0.197 192 D C 0.210 176.527 176.300 0.029 0.000 0.987 192 D CA 1.318 55.341 54.000 0.038 0.000 0.829 192 D CB 0.190 41.003 40.800 0.022 0.000 0.961 192 D HN 0.603 nan 8.370 nan 0.000 0.460 193 D N -0.486 119.932 120.400 0.029 0.000 2.472 193 D HA 0.127 4.768 4.640 0.001 0.000 0.234 193 D C -1.759 174.559 176.300 0.030 0.000 1.088 193 D CA -2.047 51.968 54.000 0.025 0.000 0.882 193 D CB 1.647 42.459 40.800 0.019 0.000 1.037 193 D HN -0.114 nan 8.370 nan 0.000 0.520 194 P HA -0.157 nan 4.420 nan 0.000 0.221 194 P C 0.917 178.235 177.300 0.029 0.000 1.145 194 P CA 0.795 63.916 63.100 0.036 0.000 0.795 194 P CB 0.167 31.891 31.700 0.040 0.000 0.775 195 S N -2.481 113.234 115.700 0.025 0.000 2.548 195 S HA 0.113 4.583 4.470 0.001 0.000 0.215 195 S C 0.881 175.492 174.600 0.018 0.000 0.976 195 S CA -0.172 58.040 58.200 0.021 0.000 0.908 195 S CB -0.394 62.817 63.200 0.018 0.000 0.781 195 S HN 0.039 nan 8.310 nan 0.000 0.519 196 K N 3.155 123.566 120.400 0.019 0.000 2.174 196 K HA 0.404 4.725 4.320 0.001 0.000 0.275 196 K C -2.504 174.106 176.600 0.017 0.000 1.015 196 K CA -2.330 53.967 56.287 0.016 0.000 0.933 196 K CB 0.664 33.174 32.500 0.015 0.000 1.025 196 K HN 0.194 nan 8.250 nan 0.000 0.463 197 P HA -0.085 nan 4.420 nan 0.000 0.269 197 P C -1.026 176.282 177.300 0.014 0.000 1.215 197 P CA -0.206 62.902 63.100 0.014 0.000 0.780 197 P CB 0.536 32.242 31.700 0.010 0.000 0.898 198 Q N 1.557 121.365 119.800 0.014 0.000 2.247 198 Q HA -0.055 4.286 4.340 0.001 0.000 0.288 198 Q C 0.066 176.069 176.000 0.006 0.000 1.079 198 Q CA -0.089 55.721 55.803 0.011 0.000 0.932 198 Q CB 0.011 28.755 28.738 0.010 0.000 1.133 198 Q HN 0.319 nan 8.270 nan 0.000 0.377 199 D N 6.394 126.797 120.400 0.006 0.000 2.502 199 D HA -0.046 4.595 4.640 0.001 0.000 0.249 199 D C -1.590 174.708 176.300 -0.004 0.000 1.188 199 D CA -1.372 52.629 54.000 0.002 0.000 0.890 199 D CB 1.112 41.914 40.800 0.003 0.000 1.140 199 D HN 0.463 nan 8.370 nan 0.000 0.505 200 P HA -0.045 nan 4.420 nan 0.000 0.239 200 P C 0.365 177.658 177.300 -0.012 0.000 1.184 200 P CA 0.419 63.514 63.100 -0.009 0.000 0.760 200 P CB 0.443 32.139 31.700 -0.007 0.000 0.884 201 N N -0.650 118.044 118.700 -0.010 0.000 2.250 201 N HA 0.049 4.790 4.740 0.001 0.000 0.190 201 N C 0.099 175.601 175.510 -0.013 0.000 1.116 201 N CA 0.114 53.158 53.050 -0.011 0.000 0.881 201 N CB 1.272 39.755 38.487 -0.007 0.000 1.006 201 N HN 0.069 nan 8.380 nan 0.000 0.491 202 V N 2.092 121.997 119.914 -0.015 0.000 2.435 202 V HA 0.243 4.364 4.120 0.001 0.000 0.290 202 V C -1.036 175.040 176.094 -0.031 0.000 1.030 202 V CA -0.759 61.530 62.300 -0.018 0.000 0.881 202 V CB 1.215 33.031 31.823 -0.011 0.000 0.983 202 V HN 0.005 nan 8.190 nan 0.000 0.445 203 D N 8.505 128.882 120.400 -0.039 0.000 2.520 203 D HA 0.086 4.726 4.640 0.001 0.000 0.243 203 D C -1.733 174.522 176.300 -0.074 0.000 1.160 203 D CA -1.092 52.872 54.000 -0.060 0.000 0.877 203 D CB 1.184 41.946 40.800 -0.062 0.000 1.150 203 D HN 0.454 nan 8.370 nan 0.000 0.494 204 P HA -0.136 nan 4.420 nan 0.000 0.223 204 P C 0.942 178.150 177.300 -0.153 0.000 1.144 204 P CA 1.077 64.108 63.100 -0.115 0.000 0.783 204 P CB 0.260 31.870 31.700 -0.150 0.000 0.771 205 A N -0.667 122.045 122.820 -0.179 0.000 2.119 205 A HA -0.080 4.241 4.320 0.001 0.000 0.216 205 A C 2.088 179.611 177.584 -0.102 0.000 1.152 205 A CA 1.736 53.655 52.037 -0.196 0.000 0.708 205 A CB -1.537 17.345 19.000 -0.197 0.000 0.805 205 A HN 0.319 nan 8.150 nan 0.000 0.460 206 T N -3.544 110.968 114.554 -0.070 0.000 3.088 206 T HA -0.004 4.346 4.350 0.001 0.000 0.259 206 T C 1.254 175.945 174.700 -0.015 0.000 1.122 206 T CA 0.819 62.898 62.100 -0.034 0.000 1.095 206 T CB -0.081 68.773 68.868 -0.024 0.000 0.930 206 T HN 0.299 nan 8.240 nan 0.000 0.508 207 Q N 0.547 120.336 119.800 -0.019 0.000 2.280 207 Q HA 0.325 4.666 4.340 0.001 0.000 0.201 207 Q C 0.063 176.071 176.000 0.013 0.000 0.890 207 Q CA -0.097 55.711 55.803 0.008 0.000 0.947 207 Q CB 0.236 28.982 28.738 0.013 0.000 1.081 207 Q HN 0.508 nan 8.270 nan 0.000 0.502 208 I N 1.147 121.721 120.570 0.007 0.000 2.474 208 I HA 0.382 4.552 4.170 0.001 0.000 0.287 208 I C 0.207 176.317 176.117 -0.012 0.000 1.048 208 I CA -0.643 60.682 61.300 0.042 0.000 1.383 208 I CB 0.625 38.689 38.000 0.107 0.000 1.412 208 I HN -0.133 nan 8.210 nan 0.000 0.531 209 A N 6.341 129.130 122.820 -0.052 0.000 2.486 209 A HA 0.774 5.094 4.320 0.001 0.000 0.300 209 A C -1.177 176.308 177.584 -0.166 0.000 1.048 209 A CA -0.509 51.425 52.037 -0.173 0.000 0.696 209 A CB 1.767 20.555 19.000 -0.354 0.000 1.278 209 A HN 0.352 nan 8.150 nan 0.000 0.405 210 V N 2.548 122.344 119.914 -0.197 0.000 2.444 210 V HA 0.473 4.594 4.120 0.001 0.000 0.294 210 V C -0.567 175.373 176.094 -0.256 0.000 1.022 210 V CA -0.229 61.965 62.300 -0.178 0.000 0.850 210 V CB 1.168 32.920 31.823 -0.119 0.000 0.992 210 V HN 0.732 nan 8.190 nan 0.000 0.426 211 L N 5.446 126.515 121.223 -0.257 0.000 2.313 211 L HA 0.513 4.853 4.340 0.001 0.000 0.283 211 L C -0.852 175.893 176.870 -0.209 0.000 1.013 211 L CA -0.768 53.916 54.840 -0.261 0.000 0.816 211 L CB 1.733 43.637 42.059 -0.258 0.000 1.236 211 L HN 0.373 nan 8.230 nan 0.000 0.419 212 L N 4.880 125.957 121.223 -0.242 0.000 2.313 212 L HA 0.321 4.662 4.340 0.001 0.000 0.282 212 L C -0.067 176.722 176.870 -0.136 0.000 1.092 212 L CA 0.091 54.752 54.840 -0.299 0.000 0.831 212 L CB 1.172 42.822 42.059 -0.683 0.000 1.159 212 L HN 0.215 nan 8.230 nan 0.000 0.442 213 V N 2.977 122.862 119.914 -0.049 0.000 2.407 213 V HA 0.534 4.655 4.120 0.001 0.000 0.291 213 V C 0.402 176.563 176.094 0.112 0.000 1.018 213 V CA -0.611 61.741 62.300 0.086 0.000 0.842 213 V CB 1.770 33.646 31.823 0.088 0.000 0.996 213 V HN 0.919 nan 8.190 nan 0.000 0.426 214 T N 2.097 116.751 114.554 0.167 0.000 2.910 214 T HA 0.426 4.777 4.350 0.001 0.000 0.279 214 T C 1.048 175.825 174.700 0.129 0.000 0.989 214 T CA -0.587 61.617 62.100 0.174 0.000 0.968 214 T CB 1.416 70.430 68.868 0.245 0.000 1.135 214 T HN 0.435 nan 8.240 nan 0.000 0.562 215 R N -0.166 120.399 120.500 0.107 0.000 2.193 215 R HA -0.034 4.306 4.340 0.001 0.000 0.229 215 R C 2.400 178.739 176.300 0.065 0.000 1.110 215 R CA 1.307 57.448 56.100 0.068 0.000 0.988 215 R CB -0.153 30.194 30.300 0.079 0.000 0.871 215 R HN 0.830 nan 8.270 nan 0.000 0.458 216 E N -0.056 120.196 120.200 0.085 0.000 2.028 216 E HA -0.143 4.207 4.350 0.001 0.000 0.190 216 E C 1.329 177.972 176.600 0.072 0.000 0.984 216 E CA 1.757 58.201 56.400 0.073 0.000 0.800 216 E CB 0.141 29.889 29.700 0.080 0.000 0.758 216 E HN 0.251 nan 8.360 nan 0.000 0.448 217 T N 1.603 116.223 114.554 0.110 0.000 2.699 217 T HA -0.204 4.147 4.350 0.001 0.000 0.268 217 T C 1.975 176.714 174.700 0.065 0.000 1.036 217 T CA 1.690 63.853 62.100 0.104 0.000 1.147 217 T CB -0.389 68.621 68.868 0.237 0.000 0.862 217 T HN 0.201 nan 8.240 nan 0.000 0.446 218 I N 1.537 122.202 120.570 0.159 0.000 2.286 218 I HA -0.134 4.037 4.170 0.001 0.000 0.248 218 I C 2.972 179.119 176.117 0.050 0.000 1.115 218 I CA 1.106 62.481 61.300 0.123 0.000 1.392 218 I CB -0.495 37.412 38.000 -0.154 0.000 1.065 218 I HN 0.238 nan 8.210 nan 0.000 0.418 219 A N 0.656 123.496 122.820 0.034 0.000 1.968 219 A HA -0.097 4.224 4.320 0.001 0.000 0.217 219 A C 1.554 179.144 177.584 0.011 0.000 1.169 219 A CA 1.248 53.303 52.037 0.030 0.000 0.638 219 A CB -0.431 18.589 19.000 0.033 0.000 0.812 219 A HN 0.388 nan 8.150 nan 0.000 0.446 220 N N 1.288 119.982 118.700 -0.010 0.000 2.410 220 N HA 0.098 4.839 4.740 0.001 0.000 0.231 220 N C -0.609 174.852 175.510 -0.082 0.000 1.172 220 N CA 0.181 53.210 53.050 -0.035 0.000 0.849 220 N CB -0.245 38.226 38.487 -0.027 0.000 1.116 220 N HN 0.441 nan 8.380 nan 0.000 0.485 221 N N 0.149 118.806 118.700 -0.072 0.000 2.525 221 N HA 0.216 4.957 4.740 0.001 0.000 0.270 221 N C -0.559 174.956 175.510 0.008 0.000 1.321 221 N CA -0.518 52.477 53.050 -0.091 0.000 0.797 221 N CB 2.233 40.560 38.487 -0.267 0.000 1.529 221 N HN -0.124 nan 8.380 nan 0.000 0.491 222 K N 1.133 121.558 120.400 0.041 0.000 2.436 222 K HA 0.055 4.376 4.320 0.001 0.000 0.275 222 K C 1.205 177.871 176.600 0.110 0.000 0.999 222 K CA -0.056 56.274 56.287 0.071 0.000 0.980 222 K CB 0.888 33.435 32.500 0.077 0.000 0.919 222 K HN 0.282 nan 8.250 nan 0.000 0.484 223 K N 1.832 122.287 120.400 0.091 0.000 2.211 223 K HA -0.158 4.162 4.320 0.001 0.000 0.204 223 K C 0.908 177.574 176.600 0.109 0.000 1.047 223 K CA 1.563 57.912 56.287 0.103 0.000 0.935 223 K CB -0.034 32.510 32.500 0.074 0.000 0.728 223 K HN 0.695 nan 8.250 nan 0.000 0.452 224 D N -0.919 119.537 120.400 0.093 0.000 2.328 224 D HA 0.029 4.670 4.640 0.001 0.000 0.221 224 D C 1.168 177.536 176.300 0.113 0.000 1.072 224 D CA 0.220 54.264 54.000 0.075 0.000 0.850 224 D CB 0.194 41.023 40.800 0.047 0.000 0.922 224 D HN -0.014 nan 8.370 nan 0.000 0.516 225 A N -0.585 122.353 122.820 0.196 0.000 2.132 225 A HA 0.107 4.428 4.320 0.001 0.000 0.213 225 A C 0.088 177.947 177.584 0.458 0.000 1.154 225 A CA 0.095 52.321 52.037 0.316 0.000 0.753 225 A CB -0.268 18.933 19.000 0.335 0.000 0.826 225 A HN 0.318 nan 8.150 nan 0.000 0.469 226 Y N 1.178 121.585 120.300 0.178 0.000 2.333 226 Y HA 0.468 5.019 4.550 0.001 0.000 0.324 226 Y C -0.855 174.969 175.900 -0.126 0.000 1.033 226 Y CA -0.880 57.200 58.100 -0.034 0.000 1.224 226 Y CB 0.816 39.343 38.460 0.112 0.000 1.120 226 Y HN 0.406 nan 8.280 nan 0.000 0.457 227 Q N 5.694 125.235 119.800 -0.431 0.000 2.375 227 Q HA 0.569 4.909 4.340 0.001 0.000 0.271 227 Q C -1.468 174.168 176.000 -0.607 0.000 1.074 227 Q CA -1.249 54.315 55.803 -0.398 0.000 0.808 227 Q CB 2.738 31.335 28.738 -0.234 0.000 1.327 227 Q HN 0.468 nan 8.270 nan 0.000 0.441 228 I N 3.731 123.971 120.570 -0.549 0.000 2.291 228 I HA 0.084 4.255 4.170 0.001 0.000 0.292 228 I C 0.800 176.622 176.117 -0.492 0.000 1.064 228 I CA -0.209 60.704 61.300 -0.646 0.000 1.269 228 I CB 0.442 37.852 38.000 -0.983 0.000 1.418 228 I HN 0.827 nan 8.210 nan 0.000 0.485 229 L N 5.215 126.140 121.223 -0.497 0.000 2.341 229 L HA 0.259 4.600 4.340 0.001 0.000 0.214 229 L C 1.091 177.813 176.870 -0.247 0.000 1.115 229 L CA 0.269 54.864 54.840 -0.409 0.000 0.820 229 L CB -0.124 41.538 42.059 -0.662 0.000 0.944 229 L HN 0.760 nan 8.230 nan 0.000 0.452 230 G N -0.403 108.264 108.800 -0.221 0.000 2.466 230 G HA2 0.388 4.349 3.960 0.001 0.000 0.291 230 G HA3 0.388 4.349 3.960 0.001 0.000 0.291 230 G C -1.939 172.892 174.900 -0.115 0.000 1.460 230 G CA -0.420 44.609 45.100 -0.118 0.000 0.791 230 G HN -0.142 nan 8.290 nan 0.000 0.505 231 E N 0.675 120.842 120.200 -0.055 0.000 2.279 231 E HA 0.603 4.954 4.350 0.001 0.000 0.252 231 E C -2.451 174.121 176.600 -0.047 0.000 0.894 231 E CA -1.629 54.755 56.400 -0.026 0.000 0.785 231 E CB 1.536 31.291 29.700 0.092 0.000 1.237 231 E HN 0.274 nan 8.360 nan 0.000 0.418 232 P HA -0.011 nan 4.420 nan 0.000 0.261 232 P C -0.805 176.503 177.300 0.013 0.000 1.183 232 P CA 0.215 63.271 63.100 -0.073 0.000 0.761 232 P CB 0.505 32.129 31.700 -0.128 0.000 0.785 233 E N 3.531 123.745 120.200 0.023 0.000 2.070 233 E HA 0.128 4.479 4.350 0.001 0.000 0.282 233 E C 0.124 176.760 176.600 0.061 0.000 1.104 233 E CA -0.055 56.368 56.400 0.038 0.000 0.876 233 E CB 0.267 29.984 29.700 0.028 0.000 1.055 233 E HN 0.425 nan 8.360 nan 0.000 0.401 234 L N 1.608 122.874 121.223 0.072 0.000 2.371 234 L HA 0.169 4.509 4.340 0.001 0.000 0.272 234 L C 1.692 178.586 176.870 0.040 0.000 1.124 234 L CA -0.397 54.495 54.840 0.086 0.000 0.816 234 L CB 0.944 43.065 42.059 0.104 0.000 1.129 234 L HN 0.506 nan 8.230 nan 0.000 0.448 235 A N 3.039 125.874 122.820 0.025 0.000 1.873 235 A HA 0.000 4.321 4.320 0.001 0.000 0.218 235 A C 1.023 178.586 177.584 -0.035 0.000 1.193 235 A CA 1.790 53.821 52.037 -0.009 0.000 0.629 235 A CB -0.602 18.384 19.000 -0.024 0.000 0.826 235 A HN 0.838 nan 8.150 nan 0.000 0.447 236 G N -4.872 103.905 108.800 -0.039 0.000 2.714 236 G HA2 0.494 4.454 3.960 0.001 0.000 0.292 236 G HA3 0.494 4.454 3.960 0.001 0.000 0.292 236 G C -0.488 174.401 174.900 -0.019 0.000 1.308 236 G CA -0.085 44.949 45.100 -0.110 0.000 0.964 236 G HN 0.508 nan 8.290 nan 0.000 0.484 237 H N -0.900 118.128 119.070 -0.069 0.000 2.819 237 H HA -0.164 4.393 4.556 0.002 0.000 0.323 237 H C 1.457 176.754 175.328 -0.053 0.000 1.243 237 H CA 0.993 57.017 56.048 -0.040 0.000 1.163 237 H CB -1.417 28.343 29.762 -0.004 0.000 1.493 237 H HN 0.713 nan 8.280 nan 0.000 0.434 238 I N -2.013 118.529 120.570 -0.048 0.000 3.444 238 I HA -0.034 4.137 4.170 0.001 0.000 0.287 238 I C 1.826 177.902 176.117 -0.068 0.000 1.302 238 I CA 1.426 62.696 61.300 -0.050 0.000 1.368 238 I CB 0.098 38.060 38.000 -0.065 0.000 1.048 238 I HN 0.264 nan 8.210 nan 0.000 0.487 239 T N -3.229 111.263 114.554 -0.103 0.000 3.085 239 T HA 0.185 4.535 4.350 0.001 0.000 0.264 239 T C 0.666 175.460 174.700 0.157 0.000 1.019 239 T CA -0.193 61.882 62.100 -0.043 0.000 0.910 239 T CB -0.236 68.466 68.868 -0.276 0.000 1.059 239 T HN 0.269 nan 8.240 nan 0.000 0.542 240 T N 1.255 115.845 114.554 0.061 0.000 2.912 240 T HA 0.601 4.952 4.350 0.001 0.000 0.280 240 T C -0.801 173.712 174.700 -0.312 0.000 0.989 240 T CA -0.433 61.630 62.100 -0.063 0.000 0.995 240 T CB 1.437 70.315 68.868 0.016 0.000 1.077 240 T HN 0.251 nan 8.240 nan 0.000 0.531 241 S N 0.367 115.662 115.700 -0.675 0.000 2.594 241 S HA 0.682 5.153 4.470 0.001 0.000 0.296 241 S C -0.320 174.072 174.600 -0.347 0.000 1.124 241 S CA -0.368 57.461 58.200 -0.618 0.000 1.011 241 S CB 0.897 63.377 63.200 -1.202 0.000 1.016 241 S HN 0.992 nan 8.310 nan 0.000 0.485 242 G N 5.418 114.130 108.800 -0.147 0.000 4.079 242 G HA2 0.403 4.364 3.960 0.001 0.000 0.271 242 G HA3 0.403 4.364 3.960 0.001 0.000 0.271 242 G C -3.122 171.725 174.900 -0.088 0.000 1.144 242 G CA -0.868 44.199 45.100 -0.055 0.000 0.700 242 G HN 0.524 nan 8.290 nan 0.000 0.500 243 P HA 0.161 nan 4.420 nan 0.000 0.282 243 P C -0.735 176.448 177.300 -0.194 0.000 1.287 243 P CA -0.434 62.574 63.100 -0.153 0.000 0.792 243 P CB 1.147 32.764 31.700 -0.140 0.000 1.163 244 H N -0.697 118.165 119.070 -0.347 0.000 2.604 244 H HA 0.319 4.875 4.556 0.001 0.000 0.306 244 H C -0.745 174.340 175.328 -0.405 0.000 1.075 244 H CA -0.238 55.593 56.048 -0.362 0.000 1.357 244 H CB 0.279 29.843 29.762 -0.331 0.000 1.426 244 H HN 0.191 nan 8.280 nan 0.000 0.470 245 T N 6.567 120.943 114.554 -0.298 0.000 2.881 245 T HA 0.206 4.557 4.350 0.001 0.000 0.291 245 T C -0.461 173.877 174.700 -0.604 0.000 0.990 245 T CA -0.674 61.068 62.100 -0.597 0.000 0.976 245 T CB 0.983 69.458 68.868 -0.654 0.000 0.970 245 T HN 0.586 nan 8.240 nan 0.000 0.438 246 R N 3.023 123.117 120.500 -0.677 0.000 2.294 246 R HA 0.494 4.835 4.340 0.001 0.000 0.319 246 R C -1.252 174.731 176.300 -0.530 0.000 0.984 246 R CA -0.576 55.240 56.100 -0.474 0.000 0.861 246 R CB 0.481 30.580 30.300 -0.335 0.000 1.104 246 R HN 0.424 nan 8.270 nan 0.000 0.451 247 F N 2.363 122.228 119.950 -0.141 0.000 2.391 247 F HA 0.273 4.801 4.527 0.002 0.000 0.359 247 F C 0.215 176.032 175.800 0.028 0.000 1.122 247 F CA -0.223 57.751 58.000 -0.044 0.000 1.120 247 F CB 2.083 41.046 39.000 -0.062 0.000 1.142 247 F HN 0.291 nan 8.300 nan 0.000 0.483 248 T N 3.653 118.349 114.554 0.238 0.000 2.833 248 T HA 0.231 4.582 4.350 0.001 0.000 0.297 248 T C -0.386 174.438 174.700 0.206 0.000 1.015 248 T CA -0.778 61.425 62.100 0.171 0.000 0.963 248 T CB 0.938 69.862 68.868 0.094 0.000 0.955 248 T HN 0.482 nan 8.240 nan 0.000 0.449 249 E N 1.115 121.411 120.200 0.160 0.000 2.297 249 E HA -0.206 4.145 4.350 0.001 0.000 0.228 249 E C -0.619 176.056 176.600 0.125 0.000 1.213 249 E CA 0.356 56.814 56.400 0.097 0.000 0.712 249 E CB -1.245 28.519 29.700 0.107 0.000 1.202 249 E HN 0.720 nan 8.360 nan 0.000 0.376 250 F N 1.821 121.802 119.950 0.052 0.000 2.421 250 F HA 0.166 4.693 4.527 0.001 0.000 0.358 250 F C 0.914 176.711 175.800 -0.004 0.000 1.115 250 F CA -0.423 57.657 58.000 0.133 0.000 1.160 250 F CB 0.506 39.698 39.000 0.320 0.000 1.123 250 F HN -0.013 nan 8.300 nan 0.000 0.508 251 H N 5.598 124.488 119.070 -0.300 0.000 2.527 251 H HA 0.493 5.050 4.556 0.001 0.000 0.321 251 H C -0.782 174.468 175.328 -0.131 0.000 1.087 251 H CA -0.375 55.594 56.048 -0.132 0.000 1.337 251 H CB 1.682 31.377 29.762 -0.112 0.000 1.440 251 H HN 0.350 nan 8.280 nan 0.000 0.490 252 V N 6.108 126.130 119.914 0.180 0.000 2.577 252 V HA 0.192 4.313 4.120 0.001 0.000 0.303 252 V C -2.274 173.982 176.094 0.270 0.000 1.042 252 V CA -2.018 60.415 62.300 0.221 0.000 0.872 252 V CB 2.051 34.031 31.823 0.262 0.000 0.998 252 V HN 0.635 nan 8.190 nan 0.000 0.423 253 P HA 0.029 nan 4.420 nan 0.000 0.265 253 P C 0.565 178.062 177.300 0.327 0.000 1.193 253 P CA 0.276 63.516 63.100 0.232 0.000 0.765 253 P CB 0.387 32.196 31.700 0.181 0.000 0.823 254 H N 3.392 122.623 119.070 0.269 0.000 2.518 254 H HA -0.162 4.395 4.556 0.001 0.000 0.292 254 H C 1.462 176.944 175.328 0.257 0.000 1.068 254 H CA 1.713 57.978 56.048 0.361 0.000 1.275 254 H CB 0.189 30.085 29.762 0.224 0.000 1.375 254 H HN 0.387 nan 8.280 nan 0.000 0.563 255 E N -0.168 120.124 120.200 0.154 0.000 2.216 255 E HA -0.124 4.227 4.350 0.001 0.000 0.192 255 E C 1.104 177.763 176.600 0.098 0.000 0.988 255 E CA 0.726 57.182 56.400 0.094 0.000 0.834 255 E CB -0.492 29.291 29.700 0.138 0.000 0.772 255 E HN 0.671 nan 8.360 nan 0.000 0.479 256 N N 0.747 119.517 118.700 0.116 0.000 2.521 256 N HA 0.010 4.751 4.740 0.001 0.000 0.188 256 N C 0.004 175.447 175.510 -0.112 0.000 1.146 256 N CA -0.312 52.767 53.050 0.048 0.000 0.893 256 N CB 0.045 38.580 38.487 0.080 0.000 0.975 256 N HN 0.026 nan 8.380 nan 0.000 0.451 257 L N 1.654 122.787 121.223 -0.149 0.000 2.360 257 L HA 0.042 4.383 4.340 0.001 0.000 0.276 257 L C 1.002 177.752 176.870 -0.202 0.000 1.121 257 L CA 0.123 54.802 54.840 -0.268 0.000 0.845 257 L CB 0.844 42.694 42.059 -0.349 0.000 1.143 257 L HN -0.011 nan 8.230 nan 0.000 0.452 258 L N 6.168 127.267 121.223 -0.207 0.000 2.072 258 L HA 0.080 4.420 4.340 0.001 0.000 0.205 258 L C 0.741 177.548 176.870 -0.106 0.000 1.079 258 L CA 1.619 56.367 54.840 -0.153 0.000 0.752 258 L CB -0.084 41.878 42.059 -0.162 0.000 0.906 258 L HN 0.932 nan 8.230 nan 0.000 0.436 259 C N -4.986 114.247 119.300 -0.111 0.000 3.254 259 C HA 0.516 4.977 4.460 0.001 0.000 0.374 259 C C 0.097 175.052 174.990 -0.058 0.000 1.710 259 C CA -0.415 58.562 59.018 -0.069 0.000 1.149 259 C CB 0.588 28.292 27.740 -0.060 0.000 2.019 259 C HN 0.219 nan 8.230 nan 0.000 0.427 260 T N 2.674 117.215 114.554 -0.023 0.000 2.799 260 T HA 0.420 4.770 4.350 0.001 0.000 0.296 260 T C -2.463 172.228 174.700 -0.015 0.000 0.947 260 T CA 0.075 62.178 62.100 0.006 0.000 1.141 260 T CB -0.182 68.697 68.868 0.019 0.000 0.891 260 T HN 0.695 nan 8.240 nan 0.000 0.533 261 P HA 0.211 nan 4.420 nan 0.000 0.267 261 P C 0.919 178.218 177.300 -0.002 0.000 1.175 261 P CA 1.275 64.364 63.100 -0.019 0.000 0.763 261 P CB 0.103 31.819 31.700 0.026 0.000 0.795 262 G N 0.468 109.263 108.800 -0.009 0.000 2.416 262 G HA2 -0.206 3.755 3.960 0.001 0.000 0.203 262 G HA3 -0.206 3.755 3.960 0.001 0.000 0.203 262 G C 0.614 175.500 174.900 -0.024 0.000 1.227 262 G CA -0.251 44.842 45.100 -0.013 0.000 1.041 262 G HN 0.419 nan 8.290 nan 0.000 0.546 263 L N 0.756 121.961 121.223 -0.029 0.000 2.187 263 L HA -0.083 4.257 4.340 0.001 0.000 0.213 263 L C 2.902 179.746 176.870 -0.043 0.000 1.100 263 L CA 2.290 57.107 54.840 -0.038 0.000 0.765 263 L CB -0.429 41.609 42.059 -0.036 0.000 0.904 263 L HN 0.712 nan 8.230 nan 0.000 0.437 264 K N 0.833 121.209 120.400 -0.039 0.000 2.062 264 K HA -0.100 4.221 4.320 0.001 0.000 0.205 264 K C 2.187 178.758 176.600 -0.048 0.000 1.051 264 K CA 1.154 57.411 56.287 -0.051 0.000 0.941 264 K CB -0.053 32.421 32.500 -0.042 0.000 0.719 264 K HN 0.188 nan 8.250 nan 0.000 0.440 265 A N 1.282 124.083 122.820 -0.031 0.000 1.930 265 A HA -0.157 4.164 4.320 0.001 0.000 0.217 265 A C 2.190 179.793 177.584 0.031 0.000 1.175 265 A CA 1.186 53.212 52.037 -0.018 0.000 0.627 265 A CB -0.530 18.455 19.000 -0.024 0.000 0.815 265 A HN 0.444 nan 8.150 nan 0.000 0.443 266 Q N 0.064 119.887 119.800 0.038 0.000 2.016 266 Q HA -0.109 4.232 4.340 0.001 0.000 0.200 266 Q C 2.162 178.207 176.000 0.077 0.000 0.978 266 Q CA 2.042 57.902 55.803 0.095 0.000 0.833 266 Q CB -1.006 27.726 28.738 -0.011 0.000 0.895 266 Q HN 0.507 nan 8.270 nan 0.000 0.427 267 G N 1.390 110.179 108.800 -0.018 0.000 2.517 267 G HA2 -0.228 3.733 3.960 0.001 0.000 0.222 267 G HA3 -0.228 3.733 3.960 0.001 0.000 0.222 267 G C 1.559 176.380 174.900 -0.132 0.000 1.109 267 G CA 0.822 45.859 45.100 -0.105 0.000 0.746 267 G HN 0.351 nan 8.290 nan 0.000 0.576 268 L N -0.151 121.028 121.223 -0.075 0.000 2.162 268 L HA 0.005 4.345 4.340 0.001 0.000 0.205 268 L C 2.961 179.808 176.870 -0.039 0.000 1.086 268 L CA 0.338 55.126 54.840 -0.085 0.000 0.778 268 L CB -0.338 41.676 42.059 -0.076 0.000 0.928 268 L HN 0.109 nan 8.230 nan 0.000 0.446 269 V N 0.025 119.967 119.914 0.046 0.000 2.307 269 V HA -0.285 3.836 4.120 0.001 0.000 0.245 269 V C 2.453 178.667 176.094 0.201 0.000 1.045 269 V CA 1.858 64.226 62.300 0.114 0.000 1.024 269 V CB -0.434 31.512 31.823 0.204 0.000 0.651 269 V HN 0.487 nan 8.190 nan 0.000 0.449 270 E N 0.100 120.425 120.200 0.208 0.000 2.058 270 E HA -0.234 4.117 4.350 0.001 0.000 0.194 270 E C 2.223 178.978 176.600 0.258 0.000 0.997 270 E CA 2.012 58.567 56.400 0.257 0.000 0.801 270 E CB -0.112 29.727 29.700 0.232 0.000 0.746 270 E HN 0.633 nan 8.360 nan 0.000 0.450 271 T N 0.672 115.260 114.554 0.057 0.000 2.821 271 T HA -0.090 4.260 4.350 0.001 0.000 0.267 271 T C 1.856 176.598 174.700 0.071 0.000 1.046 271 T CA 1.166 63.267 62.100 0.002 0.000 1.139 271 T CB -0.256 68.398 68.868 -0.357 0.000 0.871 271 T HN 0.318 nan 8.240 nan 0.000 0.454 272 A N 0.964 123.767 122.820 -0.028 0.000 1.877 272 A HA -0.005 4.316 4.320 0.001 0.000 0.216 272 A C 1.989 179.467 177.584 -0.177 0.000 1.186 272 A CA 1.341 53.289 52.037 -0.147 0.000 0.620 272 A CB -1.050 17.785 19.000 -0.274 0.000 0.822 272 A HN 0.495 nan 8.150 nan 0.000 0.443 273 F N -0.035 119.887 119.950 -0.048 0.000 2.325 273 F HA -0.012 4.516 4.527 0.001 0.000 0.299 273 F C 2.715 178.509 175.800 -0.010 0.000 1.090 273 F CA 0.739 58.695 58.000 -0.073 0.000 1.392 273 F CB -0.117 38.803 39.000 -0.132 0.000 1.053 273 F HN 0.274 nan 8.300 nan 0.000 0.521 274 A N 0.109 123.072 122.820 0.239 0.000 1.877 274 A HA -0.211 4.110 4.320 0.001 0.000 0.216 274 A C 2.216 179.869 177.584 0.116 0.000 1.186 274 A CA 1.619 53.771 52.037 0.192 0.000 0.620 274 A CB -0.684 18.505 19.000 0.315 0.000 0.822 274 A HN 0.322 nan 8.150 nan 0.000 0.443 275 M N 0.447 120.114 119.600 0.112 0.000 2.086 275 M HA -0.170 4.311 4.480 0.001 0.000 0.261 275 M C 2.519 178.819 176.300 -0.001 0.000 1.067 275 M CA 1.992 57.323 55.300 0.051 0.000 1.116 275 M CB -0.514 32.103 32.600 0.029 0.000 1.348 275 M HN 0.642 nan 8.290 nan 0.000 0.407 276 S N 0.604 116.276 115.700 -0.047 0.000 2.419 276 S HA -0.072 4.399 4.470 0.001 0.000 0.233 276 S C 2.038 176.608 174.600 -0.050 0.000 1.016 276 S CA 0.974 59.122 58.200 -0.087 0.000 0.974 276 S CB -0.641 62.450 63.200 -0.181 0.000 0.786 276 S HN 0.451 nan 8.310 nan 0.000 0.492 277 A N 2.267 125.088 122.820 0.002 0.000 1.877 277 A HA 0.264 4.585 4.320 0.001 0.000 0.216 277 A C 2.582 180.173 177.584 0.012 0.000 1.186 277 A CA 1.831 53.877 52.037 0.014 0.000 0.620 277 A CB -1.534 17.489 19.000 0.039 0.000 0.822 277 A HN 0.882 nan 8.150 nan 0.000 0.443 278 A N -0.552 122.279 122.820 0.018 0.000 1.898 278 A HA 0.025 4.346 4.320 0.001 0.000 0.216 278 A C 2.124 179.723 177.584 0.026 0.000 1.181 278 A CA 1.433 53.487 52.037 0.029 0.000 0.620 278 A CB -0.516 18.506 19.000 0.036 0.000 0.819 278 A HN 0.460 nan 8.150 nan 0.000 0.442 279 L N -0.756 120.471 121.223 0.005 0.000 2.313 279 L HA -0.057 4.284 4.340 0.001 0.000 0.214 279 L C 2.343 179.182 176.870 -0.053 0.000 1.119 279 L CA 0.271 55.108 54.840 -0.004 0.000 0.809 279 L CB -0.246 41.807 42.059 -0.009 0.000 0.933 279 L HN 0.229 nan 8.230 nan 0.000 0.449 280 V N 0.468 120.342 119.914 -0.067 0.000 2.490 280 V HA -0.222 3.899 4.120 0.001 0.000 0.250 280 V C 2.556 178.556 176.094 -0.157 0.000 1.061 280 V CA 2.001 64.245 62.300 -0.093 0.000 1.064 280 V CB -0.828 30.985 31.823 -0.016 0.000 0.670 280 V HN 0.583 nan 8.190 nan 0.000 0.461 281 G N -0.654 108.099 108.800 -0.079 0.000 2.462 281 G HA2 -0.219 3.741 3.960 0.001 0.000 0.220 281 G HA3 -0.219 3.741 3.960 0.001 0.000 0.220 281 G C 1.666 176.506 174.900 -0.101 0.000 1.121 281 G CA 0.985 46.038 45.100 -0.078 0.000 0.758 281 G HN 0.629 nan 8.290 nan 0.000 0.559 282 A N 0.335 123.108 122.820 -0.079 0.000 1.968 282 A HA 0.206 4.527 4.320 0.001 0.000 0.217 282 A C 2.404 179.901 177.584 -0.145 0.000 1.169 282 A CA 1.386 53.401 52.037 -0.037 0.000 0.638 282 A CB -0.222 18.807 19.000 0.048 0.000 0.812 282 A HN 0.393 nan 8.150 nan 0.000 0.446 283 M N -0.498 118.873 119.600 -0.382 0.000 2.123 283 M HA -0.037 4.444 4.480 0.001 0.000 0.263 283 M C 2.521 178.434 176.300 -0.644 0.000 1.069 283 M CA 1.375 56.221 55.300 -0.755 0.000 1.133 283 M CB -0.369 31.510 32.600 -1.202 0.000 1.356 283 M HN 0.407 nan 8.290 nan 0.000 0.415 284 A N 0.762 123.132 122.820 -0.750 0.000 1.902 284 A HA -0.115 4.206 4.320 0.001 0.000 0.217 284 A C 2.117 179.611 177.584 -0.150 0.000 1.181 284 A CA 1.457 53.157 52.037 -0.561 0.000 0.623 284 A CB -0.948 17.820 19.000 -0.386 0.000 0.818 284 A HN 0.433 nan 8.150 nan 0.000 0.443 285 I N -0.163 120.339 120.570 -0.114 0.000 2.208 285 I HA -0.243 3.927 4.170 0.001 0.000 0.245 285 I C 2.666 178.802 176.117 0.031 0.000 1.097 285 I CA 1.256 62.537 61.300 -0.032 0.000 1.363 285 I CB -0.507 37.476 38.000 -0.029 0.000 1.051 285 I HN 0.399 nan 8.210 nan 0.000 0.413 286 G N -0.363 108.472 108.800 0.058 0.000 2.404 286 G HA2 -0.213 3.748 3.960 0.001 0.000 0.215 286 G HA3 -0.213 3.748 3.960 0.001 0.000 0.215 286 G C 1.672 176.675 174.900 0.173 0.000 1.174 286 G CA 1.318 46.508 45.100 0.150 0.000 0.780 286 G HN 0.263 nan 8.290 nan 0.000 0.537 287 T N 1.548 116.222 114.554 0.201 0.000 2.708 287 T HA 0.006 4.357 4.350 0.001 0.000 0.266 287 T C 2.827 177.627 174.700 0.167 0.000 1.037 287 T CA 1.644 63.883 62.100 0.231 0.000 1.146 287 T CB -0.400 68.705 68.868 0.394 0.000 0.865 287 T HN 0.353 nan 8.240 nan 0.000 0.435 288 A N 1.383 124.290 122.820 0.145 0.000 1.933 288 A HA -0.097 4.224 4.320 0.001 0.000 0.218 288 A C 2.275 179.955 177.584 0.160 0.000 1.175 288 A CA 1.713 53.829 52.037 0.131 0.000 0.628 288 A CB -0.570 18.476 19.000 0.075 0.000 0.814 288 A HN 0.407 nan 8.150 nan 0.000 0.444 289 R N -0.445 120.141 120.500 0.142 0.000 2.096 289 R HA -0.123 4.218 4.340 0.001 0.000 0.235 289 R C 2.293 178.714 176.300 0.202 0.000 1.127 289 R CA 1.364 57.579 56.100 0.193 0.000 0.968 289 R CB -0.364 30.022 30.300 0.143 0.000 0.861 289 R HN 0.470 nan 8.270 nan 0.000 0.440 290 A N 0.622 123.517 122.820 0.126 0.000 1.902 290 A HA -0.105 4.216 4.320 0.001 0.000 0.217 290 A C 2.325 179.920 177.584 0.018 0.000 1.181 290 A CA 1.634 53.701 52.037 0.049 0.000 0.623 290 A CB -0.729 18.283 19.000 0.019 0.000 0.818 290 A HN 0.518 nan 8.150 nan 0.000 0.443 291 A N -0.809 122.069 122.820 0.098 0.000 1.858 291 A HA -0.076 4.245 4.320 0.001 0.000 0.216 291 A C 2.079 179.855 177.584 0.320 0.000 1.190 291 A CA 1.749 53.913 52.037 0.212 0.000 0.617 291 A CB -0.874 18.312 19.000 0.309 0.000 0.827 291 A HN 0.801 nan 8.150 nan 0.000 0.443 292 F N 1.145 121.180 119.950 0.141 0.000 2.095 292 F HA -0.183 4.345 4.527 0.002 0.000 0.298 292 F C 2.148 178.013 175.800 0.107 0.000 1.104 292 F CA 2.317 60.388 58.000 0.119 0.000 1.232 292 F CB -0.369 38.674 39.000 0.073 0.000 0.987 292 F HN 0.392 nan 8.300 nan 0.000 0.475 293 E N -0.223 119.876 120.200 -0.167 0.000 2.107 293 E HA -0.226 4.125 4.350 0.001 0.000 0.191 293 E C 2.137 178.640 176.600 -0.161 0.000 0.982 293 E CA 1.140 57.373 56.400 -0.277 0.000 0.809 293 E CB -0.315 29.340 29.700 -0.075 0.000 0.756 293 E HN 0.616 nan 8.360 nan 0.000 0.459 294 E N 0.952 121.105 120.200 -0.079 0.000 2.051 294 E HA -0.203 4.148 4.350 0.001 0.000 0.192 294 E C 2.071 178.752 176.600 0.135 0.000 0.991 294 E CA 1.057 57.431 56.400 -0.044 0.000 0.799 294 E CB -0.057 29.476 29.700 -0.279 0.000 0.748 294 E HN 0.205 nan 8.360 nan 0.000 0.449 295 A N 0.966 123.940 122.820 0.256 0.000 1.908 295 A HA -0.183 4.138 4.320 0.001 0.000 0.218 295 A C 2.149 179.783 177.584 0.083 0.000 1.181 295 A CA 1.433 53.607 52.037 0.229 0.000 0.627 295 A CB -0.698 18.416 19.000 0.190 0.000 0.818 295 A HN 0.399 nan 8.150 nan 0.000 0.445 296 L N -0.156 120.976 121.223 -0.153 0.000 2.017 296 L HA -0.093 4.248 4.340 0.001 0.000 0.208 296 L C 2.372 179.179 176.870 -0.105 0.000 1.073 296 L CA 1.915 56.612 54.840 -0.237 0.000 0.745 296 L CB -0.507 41.194 42.059 -0.597 0.000 0.894 296 L HN 0.143 nan 8.230 nan 0.000 0.432 297 V N -0.603 119.269 119.914 -0.071 0.000 2.343 297 V HA -0.298 3.823 4.120 0.001 0.000 0.247 297 V C 2.312 178.412 176.094 0.010 0.000 1.051 297 V CA 2.107 64.385 62.300 -0.038 0.000 1.036 297 V CB -0.855 30.953 31.823 -0.024 0.000 0.654 297 V HN 0.531 nan 8.190 nan 0.000 0.451 298 F N 1.490 121.406 119.950 -0.056 0.000 2.102 298 F HA -0.154 4.374 4.527 0.001 0.000 0.298 298 F C 2.334 178.103 175.800 -0.052 0.000 1.105 298 F CA 1.537 59.519 58.000 -0.030 0.000 1.239 298 F CB -0.569 38.452 39.000 0.035 0.000 0.991 298 F HN 0.074 nan 8.300 nan 0.000 0.474 299 A N 0.377 123.241 122.820 0.074 0.000 1.948 299 A HA -0.232 4.089 4.320 0.001 0.000 0.220 299 A C 2.080 179.576 177.584 -0.147 0.000 1.177 299 A CA 1.939 53.965 52.037 -0.020 0.000 0.636 299 A CB -0.682 18.351 19.000 0.054 0.000 0.815 299 A HN 0.511 nan 8.150 nan 0.000 0.449 300 K N -0.207 120.078 120.400 -0.192 0.000 2.444 300 K HA 0.045 4.366 4.320 0.001 0.000 0.193 300 K C 1.047 177.242 176.600 -0.675 0.000 1.024 300 K CA 0.984 57.094 56.287 -0.294 0.000 1.077 300 K CB 0.118 32.513 32.500 -0.176 0.000 0.833 300 K HN 0.618 nan 8.250 nan 0.000 0.517 301 S N -0.932 114.399 115.700 -0.615 0.000 2.817 301 S HA 0.081 4.552 4.470 0.001 0.000 0.262 301 S C -0.324 174.007 174.600 -0.448 0.000 1.051 301 S CA -0.604 57.205 58.200 -0.652 0.000 1.185 301 S CB 0.507 63.505 63.200 -0.337 0.000 1.152 301 S HN 0.063 nan 8.310 nan 0.000 0.653 302 D N 2.154 122.258 120.400 -0.493 0.000 2.502 302 D HA 0.323 4.964 4.640 0.001 0.000 0.249 302 D C 0.695 176.876 176.300 -0.198 0.000 1.092 302 D CA 0.003 53.735 54.000 -0.446 0.000 0.839 302 D CB 2.421 42.566 40.800 -1.092 0.000 1.264 302 D HN 0.229 nan 8.370 nan 0.000 0.511 303 T N 0.985 115.520 114.554 -0.033 0.000 3.100 303 T HA 0.027 4.378 4.350 0.001 0.000 0.253 303 T C 1.169 175.887 174.700 0.029 0.000 1.118 303 T CA -0.131 61.983 62.100 0.023 0.000 1.058 303 T CB 0.133 69.008 68.868 0.012 0.000 0.953 303 T HN 0.515 nan 8.240 nan 0.000 0.515 304 R N 0.738 121.237 120.500 -0.002 0.000 3.416 304 R HA -0.121 4.220 4.340 0.001 0.000 0.263 304 R C 1.061 177.392 176.300 0.051 0.000 1.053 304 R CA 0.814 56.944 56.100 0.050 0.000 0.705 304 R CB -2.159 28.198 30.300 0.095 0.000 1.124 304 R HN 1.136 nan 8.270 nan 0.000 0.444 305 G N -2.540 106.280 108.800 0.034 0.000 2.176 305 G HA2 -0.186 3.775 3.960 0.001 0.000 0.252 305 G HA3 -0.186 3.775 3.960 0.001 0.000 0.252 305 G C 0.468 175.385 174.900 0.028 0.000 1.024 305 G CA 0.479 45.596 45.100 0.028 0.000 0.755 305 G HN 0.961 nan 8.290 nan 0.000 0.507 306 G N -1.359 107.462 108.800 0.035 0.000 3.262 306 G HA2 0.762 4.723 3.960 0.001 0.000 0.229 306 G HA3 0.762 4.723 3.960 0.001 0.000 0.229 306 G C 1.059 175.966 174.900 0.012 0.000 1.280 306 G CA 0.684 45.808 45.100 0.040 0.000 0.951 306 G HN 1.227 nan 8.290 nan 0.000 0.589 307 S N -1.506 114.197 115.700 0.004 0.000 2.511 307 S HA 0.232 4.702 4.470 0.001 0.000 0.214 307 S C 0.634 175.175 174.600 -0.098 0.000 0.997 307 S CA 0.342 58.519 58.200 -0.038 0.000 0.908 307 S CB -0.195 62.988 63.200 -0.028 0.000 0.803 307 S HN 0.742 nan 8.310 nan 0.000 0.504 308 K N 0.259 120.594 120.400 -0.108 0.000 2.482 308 K HA 0.435 4.756 4.320 0.001 0.000 0.257 308 K C -1.326 175.166 176.600 -0.181 0.000 0.969 308 K CA -0.924 55.231 56.287 -0.219 0.000 0.842 308 K CB 0.634 33.003 32.500 -0.218 0.000 1.359 308 K HN -0.009 nan 8.250 nan 0.000 0.441 309 H N 1.723 120.708 119.070 -0.141 0.000 3.016 309 H HA -0.035 4.522 4.556 0.001 0.000 0.345 309 H C 1.342 176.549 175.328 -0.202 0.000 1.066 309 H CA 0.496 56.452 56.048 -0.154 0.000 1.390 309 H CB 0.414 30.096 29.762 -0.132 0.000 1.344 309 H HN 0.748 nan 8.280 nan 0.000 0.605 310 I N -0.079 120.492 120.570 0.002 0.000 2.676 310 I HA -0.075 4.096 4.170 0.001 0.000 0.259 310 I C 2.261 178.383 176.117 0.009 0.000 1.194 310 I CA 0.944 62.271 61.300 0.044 0.000 1.473 310 I CB -0.167 37.944 38.000 0.185 0.000 1.096 310 I HN 0.478 nan 8.210 nan 0.000 0.443 311 I N 1.430 122.000 120.570 0.001 0.000 2.657 311 I HA -0.253 3.918 4.170 0.001 0.000 0.261 311 I C 2.134 178.235 176.117 -0.027 0.000 1.212 311 I CA 1.402 62.709 61.300 0.013 0.000 1.453 311 I CB 0.048 38.056 38.000 0.014 0.000 1.092 311 I HN 0.322 nan 8.210 nan 0.000 0.452 312 E N -0.172 119.949 120.200 -0.132 0.000 2.427 312 E HA -0.071 4.280 4.350 0.001 0.000 0.196 312 E C 0.158 176.645 176.600 -0.190 0.000 1.028 312 E CA 0.237 56.532 56.400 -0.175 0.000 0.864 312 E CB 0.095 29.644 29.700 -0.252 0.000 0.813 312 E HN 0.452 nan 8.360 nan 0.000 0.514 313 H N 0.697 119.782 119.070 0.025 0.000 2.690 313 H HA 0.095 4.652 4.556 0.001 0.000 0.314 313 H C 0.799 176.141 175.328 0.024 0.000 1.069 313 H CA 0.079 56.139 56.048 0.021 0.000 1.436 313 H CB 1.219 30.994 29.762 0.022 0.000 1.462 313 H HN 0.214 nan 8.280 nan 0.000 0.511 314 Q N 1.906 121.789 119.800 0.137 0.000 2.135 314 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 314 Q C 1.832 177.878 176.000 0.076 0.000 0.981 314 Q CA 1.621 57.473 55.803 0.082 0.000 0.856 314 Q CB 0.188 28.961 28.738 0.059 0.000 0.902 314 Q HN 0.520 nan 8.270 nan 0.000 0.425 315 S N -0.130 115.617 115.700 0.079 0.000 2.383 315 S HA -0.103 4.368 4.470 0.001 0.000 0.227 315 S C 2.062 176.703 174.600 0.069 0.000 1.026 315 S CA 0.925 59.159 58.200 0.056 0.000 0.981 315 S CB -0.061 63.157 63.200 0.030 0.000 0.818 315 S HN 0.156 nan 8.310 nan 0.000 0.472 316 V N 2.079 122.056 119.914 0.104 0.000 2.237 316 V HA -0.195 3.926 4.120 0.001 0.000 0.245 316 V C 2.687 178.839 176.094 0.097 0.000 1.046 316 V CA 1.719 64.084 62.300 0.108 0.000 1.007 316 V CB -1.329 30.586 31.823 0.154 0.000 0.638 316 V HN 0.527 nan 8.190 nan 0.000 0.445 317 A N 0.088 122.963 122.820 0.092 0.000 1.927 317 A HA -0.334 3.987 4.320 0.001 0.000 0.220 317 A C 1.976 179.607 177.584 0.078 0.000 1.185 317 A CA 2.384 54.470 52.037 0.082 0.000 0.639 317 A CB -0.805 18.234 19.000 0.064 0.000 0.820 317 A HN 0.576 nan 8.150 nan 0.000 0.451 318 D N -0.244 120.194 120.400 0.065 0.000 2.123 318 D HA -0.133 4.508 4.640 0.001 0.000 0.196 318 D C 1.919 178.252 176.300 0.055 0.000 0.992 318 D CA 1.246 55.276 54.000 0.051 0.000 0.833 318 D CB -0.210 40.614 40.800 0.040 0.000 0.954 318 D HN 0.237 nan 8.370 nan 0.000 0.455 319 K N 0.556 120.993 120.400 0.061 0.000 2.032 319 K HA -0.082 4.238 4.320 0.001 0.000 0.209 319 K C 2.390 179.053 176.600 0.105 0.000 1.048 319 K CA 0.544 56.871 56.287 0.066 0.000 0.927 319 K CB -0.769 31.766 32.500 0.059 0.000 0.712 319 K HN 0.280 nan 8.250 nan 0.000 0.441 320 L N 0.224 121.534 121.223 0.145 0.000 2.109 320 L HA -0.067 4.274 4.340 0.001 0.000 0.207 320 L C 2.441 179.439 176.870 0.214 0.000 1.086 320 L CA 0.605 55.601 54.840 0.260 0.000 0.760 320 L CB -0.338 41.877 42.059 0.261 0.000 0.910 320 L HN 0.069 nan 8.230 nan 0.000 0.437 321 I N 0.098 120.739 120.570 0.119 0.000 2.163 321 I HA -0.319 3.852 4.170 0.001 0.000 0.243 321 I C 2.121 178.237 176.117 -0.001 0.000 1.085 321 I CA 1.338 62.669 61.300 0.053 0.000 1.347 321 I CB -0.311 37.715 38.000 0.043 0.000 1.044 321 I HN 0.285 nan 8.210 nan 0.000 0.408 322 D N 0.383 120.790 120.400 0.012 0.000 2.117 322 D HA -0.160 4.481 4.640 0.001 0.000 0.197 322 D C 2.297 178.567 176.300 -0.051 0.000 0.987 322 D CA 1.250 55.244 54.000 -0.011 0.000 0.829 322 D CB -0.603 40.201 40.800 0.007 0.000 0.961 322 D HN 0.374 nan 8.370 nan 0.000 0.460 323 C N 0.877 120.155 119.300 -0.037 0.000 2.393 323 C HA -0.174 4.286 4.460 0.001 0.000 0.276 323 C C 2.575 177.342 174.990 -0.371 0.000 1.215 323 C CA 0.798 59.748 59.018 -0.113 0.000 1.743 323 C CB -0.673 27.115 27.740 0.080 0.000 2.044 323 C HN 0.262 nan 8.230 nan 0.000 0.464 324 K N 1.226 121.321 120.400 -0.509 0.000 2.009 324 K HA -0.082 4.239 4.320 0.001 0.000 0.210 324 K C 1.621 178.032 176.600 -0.315 0.000 1.049 324 K CA 1.682 57.593 56.287 -0.626 0.000 0.929 324 K CB -0.833 31.436 32.500 -0.385 0.000 0.714 324 K HN 0.528 nan 8.250 nan 0.000 0.440 325 I N 0.511 120.975 120.570 -0.177 0.000 2.118 325 I HA -0.366 3.805 4.170 0.001 0.000 0.241 325 I C 2.455 178.529 176.117 -0.072 0.000 1.070 325 I CA 1.675 62.916 61.300 -0.099 0.000 1.327 325 I CB -0.260 37.712 38.000 -0.047 0.000 1.034 325 I HN 0.201 nan 8.210 nan 0.000 0.405 326 R N 0.394 120.850 120.500 -0.074 0.000 2.103 326 R HA -0.191 4.150 4.340 0.001 0.000 0.242 326 R C 2.308 178.570 176.300 -0.064 0.000 1.142 326 R CA 1.436 57.506 56.100 -0.049 0.000 0.960 326 R CB -0.493 29.745 30.300 -0.102 0.000 0.858 326 R HN 0.357 nan 8.270 nan 0.000 0.439 327 L N 0.041 121.176 121.223 -0.146 0.000 2.093 327 L HA -0.169 4.172 4.340 0.001 0.000 0.208 327 L C 2.502 179.287 176.870 -0.142 0.000 1.085 327 L CA 1.137 55.885 54.840 -0.153 0.000 0.755 327 L CB -0.254 41.661 42.059 -0.240 0.000 0.904 327 L HN 0.146 nan 8.230 nan 0.000 0.435 328 E N 0.027 120.134 120.200 -0.155 0.000 2.028 328 E HA -0.178 4.173 4.350 0.001 0.000 0.190 328 E C 2.171 178.692 176.600 -0.132 0.000 0.984 328 E CA 1.987 58.288 56.400 -0.166 0.000 0.800 328 E CB -0.209 29.394 29.700 -0.161 0.000 0.758 328 E HN 0.481 nan 8.360 nan 0.000 0.448 329 T N -1.816 112.706 114.554 -0.054 0.000 2.720 329 T HA -0.141 4.209 4.350 0.001 0.000 0.268 329 T C 2.186 176.917 174.700 0.051 0.000 1.037 329 T CA 1.575 63.666 62.100 -0.015 0.000 1.144 329 T CB -0.656 68.229 68.868 0.029 0.000 0.864 329 T HN 0.005 nan 8.240 nan 0.000 0.444 330 S N 1.318 117.114 115.700 0.159 0.000 2.359 330 S HA -0.124 4.347 4.470 0.001 0.000 0.223 330 S C 2.145 176.732 174.600 -0.021 0.000 1.039 330 S CA 1.508 59.793 58.200 0.142 0.000 1.042 330 S CB -0.455 62.777 63.200 0.053 0.000 0.915 330 S HN 0.589 nan 8.310 nan 0.000 0.439 331 R N 0.833 121.241 120.500 -0.154 0.000 2.081 331 R HA -0.048 4.293 4.340 0.001 0.000 0.235 331 R C 2.234 178.267 176.300 -0.446 0.000 1.131 331 R CA 1.181 57.061 56.100 -0.366 0.000 0.960 331 R CB -0.436 29.530 30.300 -0.555 0.000 0.856 331 R HN 0.356 nan 8.270 nan 0.000 0.436 332 L N 0.511 121.554 121.223 -0.300 0.000 1.989 332 L HA -0.250 4.090 4.340 0.001 0.000 0.211 332 L C 2.521 179.395 176.870 0.008 0.000 1.071 332 L CA 1.014 55.776 54.840 -0.129 0.000 0.749 332 L CB -0.675 41.336 42.059 -0.080 0.000 0.890 332 L HN 0.252 nan 8.230 nan 0.000 0.431 333 L N -0.427 120.790 121.223 -0.009 0.000 2.043 333 L HA -0.209 4.132 4.340 0.001 0.000 0.212 333 L C 2.407 179.327 176.870 0.083 0.000 1.075 333 L CA 1.617 56.474 54.840 0.027 0.000 0.752 333 L CB -0.424 41.637 42.059 0.003 0.000 0.891 333 L HN -0.050 nan 8.230 nan 0.000 0.432 334 V N -1.600 118.372 119.914 0.095 0.000 2.261 334 V HA -0.300 3.821 4.120 0.001 0.000 0.246 334 V C 2.241 178.522 176.094 0.311 0.000 1.047 334 V CA 2.037 64.440 62.300 0.172 0.000 1.015 334 V CB -0.871 31.053 31.823 0.169 0.000 0.642 334 V HN 0.541 nan 8.190 nan 0.000 0.446 335 W N 0.678 122.004 121.300 0.042 0.000 2.338 335 W HA -0.178 4.483 4.660 0.001 0.000 0.304 335 W C 2.556 179.089 176.519 0.023 0.000 1.212 335 W CA 1.690 59.060 57.345 0.041 0.000 1.264 335 W CB -1.047 28.455 29.460 0.071 0.000 1.142 335 W HN 0.215 nan 8.180 nan 0.000 0.512 336 K N 0.628 121.182 120.400 0.257 0.000 2.057 336 K HA -0.088 4.233 4.320 0.001 0.000 0.207 336 K C 2.128 178.778 176.600 0.082 0.000 1.049 336 K CA 2.086 58.450 56.287 0.129 0.000 0.931 336 K CB -0.818 31.740 32.500 0.096 0.000 0.714 336 K HN -0.076 nan 8.250 nan 0.000 0.440 337 A N 0.565 123.437 122.820 0.086 0.000 1.865 337 A HA -0.147 4.174 4.320 0.001 0.000 0.217 337 A C 2.347 179.960 177.584 0.048 0.000 1.191 337 A CA 2.380 54.448 52.037 0.051 0.000 0.623 337 A CB -1.240 17.792 19.000 0.053 0.000 0.826 337 A HN 0.319 nan 8.150 nan 0.000 0.444 338 V N -2.921 117.037 119.914 0.073 0.000 2.515 338 V HA -0.152 3.969 4.120 0.001 0.000 0.250 338 V C 2.163 178.276 176.094 0.030 0.000 1.058 338 V CA 2.651 64.981 62.300 0.051 0.000 1.064 338 V CB -1.779 30.074 31.823 0.050 0.000 0.675 338 V HN 0.411 nan 8.190 nan 0.000 0.461 339 T N 0.787 115.359 114.554 0.029 0.000 2.746 339 T HA -0.143 4.208 4.350 0.001 0.000 0.267 339 T C 1.945 176.651 174.700 0.009 0.000 1.039 339 T CA 2.328 64.433 62.100 0.008 0.000 1.142 339 T CB -0.564 68.304 68.868 0.001 0.000 0.866 339 T HN 0.680 nan 8.240 nan 0.000 0.444 340 T N 2.364 116.925 114.554 0.011 0.000 2.788 340 T HA 0.060 4.410 4.350 0.001 0.000 0.268 340 T C 1.879 176.585 174.700 0.010 0.000 1.044 340 T CA 0.797 62.897 62.100 -0.000 0.000 1.139 340 T CB -0.371 68.488 68.868 -0.016 0.000 0.867 340 T HN 0.276 nan 8.240 nan 0.000 0.454 341 L N 0.449 121.686 121.223 0.022 0.000 2.362 341 L HA 0.008 4.348 4.340 0.001 0.000 0.219 341 L C 2.327 179.243 176.870 0.076 0.000 1.134 341 L CA 1.149 56.026 54.840 0.063 0.000 0.807 341 L CB -0.333 41.769 42.059 0.071 0.000 0.927 341 L HN 0.300 nan 8.230 nan 0.000 0.447 342 E N -1.173 119.053 120.200 0.044 0.000 2.472 342 E HA -0.035 4.316 4.350 0.001 0.000 0.196 342 E C 0.172 176.790 176.600 0.030 0.000 1.033 342 E CA -0.217 56.203 56.400 0.034 0.000 0.886 342 E CB 0.412 30.121 29.700 0.015 0.000 0.944 342 E HN 0.190 nan 8.360 nan 0.000 0.492 343 D N 1.088 121.507 120.400 0.031 0.000 2.295 343 D HA 0.015 4.656 4.640 0.001 0.000 0.248 343 D C 0.184 176.508 176.300 0.041 0.000 1.154 343 D CA 0.180 54.195 54.000 0.025 0.000 0.857 343 D CB 1.101 41.910 40.800 0.015 0.000 1.117 343 D HN -0.022 nan 8.370 nan 0.000 0.468 344 E N 1.988 122.209 120.200 0.035 0.000 2.478 344 E HA 0.051 4.401 4.350 0.001 0.000 0.194 344 E C 1.331 177.956 176.600 0.041 0.000 1.045 344 E CA 0.080 56.505 56.400 0.042 0.000 0.868 344 E CB 0.374 30.093 29.700 0.031 0.000 0.885 344 E HN 0.510 nan 8.360 nan 0.000 0.505 345 A N 0.557 123.397 122.820 0.033 0.000 2.208 345 A HA 0.105 4.426 4.320 0.001 0.000 0.209 345 A C 0.687 178.293 177.584 0.036 0.000 1.161 345 A CA 0.206 52.261 52.037 0.031 0.000 0.782 345 A CB 0.001 19.015 19.000 0.023 0.000 0.816 345 A HN 0.085 nan 8.150 nan 0.000 0.477 346 L N 0.623 121.872 121.223 0.044 0.000 2.309 346 L HA 0.315 4.656 4.340 0.001 0.000 0.282 346 L C 0.169 177.081 176.870 0.070 0.000 1.036 346 L CA -0.711 54.154 54.840 0.041 0.000 0.806 346 L CB 1.390 43.462 42.059 0.022 0.000 1.220 346 L HN 0.252 nan 8.230 nan 0.000 0.429 347 E N 1.494 121.731 120.200 0.063 0.000 2.425 347 E HA -0.141 4.210 4.350 0.001 0.000 0.258 347 E C 0.244 176.928 176.600 0.139 0.000 1.151 347 E CA 0.170 56.630 56.400 0.100 0.000 0.958 347 E CB 0.965 30.709 29.700 0.073 0.000 0.968 347 E HN 0.679 nan 8.360 nan 0.000 0.451 348 W N 3.043 124.351 121.300 0.014 0.000 2.388 348 W HA -0.172 4.489 4.660 0.001 0.000 0.294 348 W C 1.602 178.133 176.519 0.020 0.000 1.212 348 W CA 1.324 58.678 57.345 0.014 0.000 1.271 348 W CB 0.109 29.576 29.460 0.011 0.000 1.126 348 W HN 0.563 nan 8.180 nan 0.000 0.535 349 K N 0.105 120.425 120.400 -0.133 0.000 2.280 349 K HA -0.137 4.184 4.320 0.001 0.000 0.202 349 K C 1.571 178.037 176.600 -0.223 0.000 1.047 349 K CA 1.562 57.724 56.287 -0.208 0.000 0.942 349 K CB -0.792 31.695 32.500 -0.021 0.000 0.739 349 K HN 0.080 nan 8.250 nan 0.000 0.457 350 V N 1.971 121.783 119.914 -0.170 0.000 2.407 350 V HA -0.151 3.970 4.120 0.001 0.000 0.245 350 V C 2.085 178.052 176.094 -0.212 0.000 1.041 350 V CA 1.660 63.881 62.300 -0.131 0.000 1.040 350 V CB -0.331 31.451 31.823 -0.067 0.000 0.671 350 V HN 0.351 nan 8.190 nan 0.000 0.455 351 K N -0.095 120.110 120.400 -0.325 0.000 2.148 351 K HA -0.132 4.189 4.320 0.001 0.000 0.204 351 K C 2.067 178.327 176.600 -0.566 0.000 1.050 351 K CA 1.123 57.171 56.287 -0.399 0.000 0.942 351 K CB -0.312 31.950 32.500 -0.396 0.000 0.724 351 K HN 0.235 nan 8.250 nan 0.000 0.446 352 L N 1.961 122.676 121.223 -0.847 0.000 2.005 352 L HA -0.154 4.187 4.340 0.001 0.000 0.207 352 L C 2.410 179.103 176.870 -0.294 0.000 1.072 352 L CA 1.820 56.277 54.840 -0.639 0.000 0.744 352 L CB -0.408 41.243 42.059 -0.680 0.000 0.895 352 L HN 0.178 nan 8.230 nan 0.000 0.433 353 E N -0.774 119.286 120.200 -0.233 0.000 2.077 353 E HA -0.288 4.063 4.350 0.001 0.000 0.193 353 E C 2.161 178.705 176.600 -0.094 0.000 0.989 353 E CA 1.737 58.062 56.400 -0.126 0.000 0.800 353 E CB -0.115 29.551 29.700 -0.058 0.000 0.746 353 E HN 0.450 nan 8.360 nan 0.000 0.452 354 M N 0.739 120.275 119.600 -0.106 0.000 2.117 354 M HA -0.062 4.418 4.480 0.001 0.000 0.262 354 M C 2.025 178.295 176.300 -0.051 0.000 1.065 354 M CA 1.860 57.121 55.300 -0.064 0.000 1.114 354 M CB -0.443 32.120 32.600 -0.061 0.000 1.361 354 M HN 0.107 nan 8.290 nan 0.000 0.408 355 A N -0.290 122.480 122.820 -0.083 0.000 1.969 355 A HA -0.103 4.218 4.320 0.001 0.000 0.218 355 A C 2.030 179.602 177.584 -0.020 0.000 1.169 355 A CA 1.643 53.653 52.037 -0.046 0.000 0.635 355 A CB -0.565 18.397 19.000 -0.063 0.000 0.810 355 A HN 0.531 nan 8.150 nan 0.000 0.445 356 M N -0.473 119.105 119.600 -0.037 0.000 2.123 356 M HA -0.128 4.353 4.480 0.001 0.000 0.263 356 M C 2.228 178.533 176.300 0.008 0.000 1.069 356 M CA 1.371 56.661 55.300 -0.017 0.000 1.133 356 M CB -1.652 30.925 32.600 -0.038 0.000 1.356 356 M HN 0.520 nan 8.290 nan 0.000 0.415 357 Q N -0.493 119.310 119.800 0.004 0.000 2.077 357 Q HA -0.177 4.164 4.340 0.001 0.000 0.206 357 Q C 1.997 178.043 176.000 0.076 0.000 0.989 357 Q CA 2.302 58.123 55.803 0.031 0.000 0.853 357 Q CB -0.463 28.281 28.738 0.010 0.000 0.907 357 Q HN 0.523 nan 8.270 nan 0.000 0.418 358 T N 0.908 115.498 114.554 0.060 0.000 2.777 358 T HA -0.121 4.230 4.350 0.001 0.000 0.266 358 T C 1.716 176.473 174.700 0.095 0.000 1.040 358 T CA 0.894 63.047 62.100 0.089 0.000 1.141 358 T CB -0.059 68.845 68.868 0.060 0.000 0.868 358 T HN 0.126 nan 8.240 nan 0.000 0.444 359 K N 1.041 121.480 120.400 0.064 0.000 2.002 359 K HA -0.019 4.302 4.320 0.001 0.000 0.209 359 K C 2.279 178.922 176.600 0.073 0.000 1.048 359 K CA 1.198 57.522 56.287 0.061 0.000 0.930 359 K CB -0.556 31.972 32.500 0.046 0.000 0.714 359 K HN 0.355 nan 8.250 nan 0.000 0.438 360 I N -0.031 120.583 120.570 0.074 0.000 2.099 360 I HA -0.339 3.832 4.170 0.001 0.000 0.239 360 I C 2.497 178.670 176.117 0.094 0.000 1.066 360 I CA 1.662 63.007 61.300 0.074 0.000 1.324 360 I CB -0.571 37.470 38.000 0.068 0.000 1.037 360 I HN 0.163 nan 8.210 nan 0.000 0.401 361 Y N 1.967 122.273 120.300 0.011 0.000 2.070 361 Y HA -0.350 4.201 4.550 0.002 0.000 0.279 361 Y C 3.061 178.965 175.900 0.006 0.000 1.134 361 Y CA 2.545 60.649 58.100 0.007 0.000 1.113 361 Y CB -0.832 37.631 38.460 0.004 0.000 0.981 361 Y HN 0.332 nan 8.280 nan 0.000 0.487 362 T N -2.812 111.761 114.554 0.032 0.000 2.759 362 T HA -0.233 4.118 4.350 0.001 0.000 0.269 362 T C 1.812 176.450 174.700 -0.102 0.000 1.042 362 T CA 2.275 64.333 62.100 -0.069 0.000 1.140 362 T CB -1.372 67.510 68.868 0.024 0.000 0.864 362 T HN 0.594 nan 8.240 nan 0.000 0.455 363 T N -0.438 114.098 114.554 -0.030 0.000 2.851 363 T HA -0.038 4.312 4.350 0.001 0.000 0.262 363 T C 1.706 176.404 174.700 -0.003 0.000 1.043 363 T CA 1.036 63.155 62.100 0.032 0.000 1.140 363 T CB -0.539 68.399 68.868 0.116 0.000 0.872 363 T HN 0.216 nan 8.240 nan 0.000 0.446 364 D N 1.069 121.439 120.400 -0.050 0.000 2.123 364 D HA -0.038 4.602 4.640 0.001 0.000 0.196 364 D C 2.221 178.447 176.300 -0.124 0.000 0.992 364 D CA 0.755 54.712 54.000 -0.072 0.000 0.833 364 D CB -0.478 40.282 40.800 -0.068 0.000 0.954 364 D HN 0.276 nan 8.370 nan 0.000 0.455 365 V N 0.752 120.518 119.914 -0.247 0.000 2.591 365 V HA -0.085 4.036 4.120 0.001 0.000 0.249 365 V C 2.305 178.302 176.094 -0.161 0.000 1.053 365 V CA 1.341 63.464 62.300 -0.295 0.000 1.068 365 V CB -0.266 31.148 31.823 -0.683 0.000 0.689 365 V HN 0.159 nan 8.190 nan 0.000 0.462 366 A N -0.242 122.513 122.820 -0.109 0.000 1.933 366 A HA -0.142 4.178 4.320 0.001 0.000 0.218 366 A C 2.331 179.929 177.584 0.024 0.000 1.175 366 A CA 1.922 53.949 52.037 -0.017 0.000 0.628 366 A CB -0.515 18.508 19.000 0.039 0.000 0.814 366 A HN 0.350 nan 8.150 nan 0.000 0.444 367 V N 0.052 119.973 119.914 0.011 0.000 2.295 367 V HA -0.295 3.826 4.120 0.001 0.000 0.246 367 V C 2.385 178.479 176.094 0.001 0.000 1.049 367 V CA 2.339 64.643 62.300 0.007 0.000 1.024 367 V CB -0.930 30.887 31.823 -0.011 0.000 0.648 367 V HN 0.641 nan 8.190 nan 0.000 0.447 368 E N -0.857 119.330 120.200 -0.021 0.000 2.085 368 E HA -0.286 4.065 4.350 0.001 0.000 0.194 368 E C 2.289 178.889 176.600 -0.001 0.000 0.994 368 E CA 1.758 58.147 56.400 -0.020 0.000 0.801 368 E CB -0.409 29.266 29.700 -0.042 0.000 0.743 368 E HN 0.672 nan 8.360 nan 0.000 0.453 369 C N 0.327 119.628 119.300 0.001 0.000 2.429 369 C HA -0.106 4.355 4.460 0.001 0.000 0.277 369 C C 2.652 177.692 174.990 0.084 0.000 1.262 369 C CA 0.708 59.745 59.018 0.031 0.000 1.733 369 C CB -0.729 27.018 27.740 0.011 0.000 2.010 369 C HN 0.205 nan 8.230 nan 0.000 0.483 370 V N 1.006 120.973 119.914 0.088 0.000 2.358 370 V HA -0.159 3.962 4.120 0.001 0.000 0.246 370 V C 2.296 178.436 176.094 0.077 0.000 1.047 370 V CA 2.296 64.674 62.300 0.131 0.000 1.035 370 V CB -0.578 31.322 31.823 0.128 0.000 0.658 370 V HN 0.557 nan 8.190 nan 0.000 0.452 371 I N 0.111 120.702 120.570 0.034 0.000 2.252 371 I HA -0.214 3.957 4.170 0.001 0.000 0.245 371 I C 2.267 178.367 176.117 -0.028 0.000 1.102 371 I CA 1.530 62.828 61.300 -0.003 0.000 1.385 371 I CB -0.444 37.553 38.000 -0.004 0.000 1.064 371 I HN 0.298 nan 8.210 nan 0.000 0.414 372 D N 1.035 121.433 120.400 -0.004 0.000 2.117 372 D HA -0.141 4.500 4.640 0.001 0.000 0.197 372 D C 2.251 178.544 176.300 -0.012 0.000 0.987 372 D CA 1.519 55.518 54.000 -0.002 0.000 0.829 372 D CB -0.145 40.669 40.800 0.024 0.000 0.961 372 D HN 0.327 nan 8.370 nan 0.000 0.460 373 A N 0.412 123.239 122.820 0.012 0.000 1.902 373 A HA -0.171 4.150 4.320 0.001 0.000 0.217 373 A C 2.258 179.657 177.584 -0.308 0.000 1.181 373 A CA 1.381 53.415 52.037 -0.006 0.000 0.623 373 A CB -0.531 18.588 19.000 0.198 0.000 0.818 373 A HN 0.166 nan 8.150 nan 0.000 0.443 374 M N -0.791 118.561 119.600 -0.413 0.000 2.117 374 M HA -0.177 4.304 4.480 0.001 0.000 0.262 374 M C 2.153 178.254 176.300 -0.331 0.000 1.065 374 M CA 1.824 56.770 55.300 -0.589 0.000 1.114 374 M CB -0.383 32.011 32.600 -0.344 0.000 1.361 374 M HN 0.319 nan 8.290 nan 0.000 0.408 375 K N 0.360 120.651 120.400 -0.181 0.000 2.057 375 K HA -0.105 4.216 4.320 0.001 0.000 0.207 375 K C 2.110 178.660 176.600 -0.083 0.000 1.049 375 K CA 1.492 57.713 56.287 -0.110 0.000 0.931 375 K CB -0.280 32.181 32.500 -0.065 0.000 0.714 375 K HN 0.305 nan 8.250 nan 0.000 0.440 376 A N 0.850 123.629 122.820 -0.068 0.000 1.898 376 A HA -0.109 4.212 4.320 0.001 0.000 0.216 376 A C 2.341 179.934 177.584 0.015 0.000 1.181 376 A CA 1.320 53.357 52.037 0.000 0.000 0.620 376 A CB -0.561 18.462 19.000 0.039 0.000 0.819 376 A HN 0.072 nan 8.150 nan 0.000 0.442 377 V N -0.933 118.904 119.914 -0.128 0.000 2.427 377 V HA 0.191 4.312 4.120 0.001 0.000 0.248 377 V C 1.765 177.771 176.094 -0.146 0.000 1.051 377 V CA 1.333 63.499 62.300 -0.222 0.000 1.048 377 V CB -1.679 29.780 31.823 -0.606 0.000 0.666 377 V HN 1.237 nan 8.190 nan 0.000 0.456 378 G N -1.044 107.664 108.800 -0.153 0.000 2.568 378 G HA2 -0.340 3.620 3.960 0.001 0.000 0.222 378 G HA3 -0.340 3.620 3.960 0.001 0.000 0.222 378 G C 0.309 175.142 174.900 -0.112 0.000 1.321 378 G CA 0.246 45.290 45.100 -0.094 0.000 0.893 378 G HN 0.158 nan 8.290 nan 0.000 0.569 379 M N 0.442 120.005 119.600 -0.062 0.000 2.089 379 M HA -0.036 4.444 4.480 0.001 0.000 0.257 379 M C 2.459 178.755 176.300 -0.006 0.000 1.071 379 M CA 3.110 58.386 55.300 -0.039 0.000 1.096 379 M CB -0.666 31.923 32.600 -0.018 0.000 1.330 379 M HN 0.604 nan 8.290 nan 0.000 0.403 380 K N -0.478 119.900 120.400 -0.036 0.000 2.173 380 K HA -0.203 4.118 4.320 0.001 0.000 0.207 380 K C 1.894 178.468 176.600 -0.042 0.000 1.046 380 K CA 1.781 58.039 56.287 -0.048 0.000 0.929 380 K CB -0.542 31.893 32.500 -0.109 0.000 0.720 380 K HN 0.650 nan 8.250 nan 0.000 0.453 381 S N -0.304 115.331 115.700 -0.108 0.000 2.474 381 S HA -0.165 4.306 4.470 0.001 0.000 0.235 381 S C 1.722 176.391 174.600 0.115 0.000 0.997 381 S CA 0.595 58.758 58.200 -0.063 0.000 0.949 381 S CB -0.312 62.545 63.200 -0.572 0.000 0.766 381 S HN 0.356 nan 8.310 nan 0.000 0.517 382 Y N 2.510 122.783 120.300 -0.046 0.000 2.546 382 Y HA 0.541 5.091 4.550 0.001 0.000 0.287 382 Y C 0.987 176.889 175.900 0.003 0.000 1.158 382 Y CA -0.477 57.612 58.100 -0.018 0.000 1.307 382 Y CB -0.400 38.040 38.460 -0.035 0.000 1.036 382 Y HN 0.472 nan 8.280 nan 0.000 0.532 383 A N -0.116 122.725 122.820 0.035 0.000 2.311 383 A HA 0.426 4.747 4.320 0.001 0.000 0.334 383 A C 0.642 178.212 177.584 -0.023 0.000 1.139 383 A CA -0.742 51.282 52.037 -0.021 0.000 0.830 383 A CB 1.021 20.032 19.000 0.017 0.000 1.234 383 A HN 0.313 nan 8.150 nan 0.000 0.483 384 K N 0.430 120.804 120.400 -0.043 0.000 2.458 384 K HA 0.003 4.324 4.320 0.001 0.000 0.194 384 K C -0.029 176.550 176.600 -0.036 0.000 1.024 384 K CA 0.611 56.871 56.287 -0.045 0.000 1.108 384 K CB 0.221 32.687 32.500 -0.055 0.000 0.846 384 K HN 0.769 nan 8.250 nan 0.000 0.518 385 D N 0.084 120.471 120.400 -0.022 0.000 2.349 385 D HA -0.055 4.585 4.640 0.001 0.000 0.224 385 D C 0.536 176.820 176.300 -0.026 0.000 1.029 385 D CA 0.373 54.360 54.000 -0.021 0.000 0.879 385 D CB 0.187 40.983 40.800 -0.006 0.000 0.906 385 D HN 0.089 nan 8.370 nan 0.000 0.528 386 M N -0.247 119.340 119.600 -0.021 0.000 2.664 386 M HA 0.253 4.734 4.480 0.001 0.000 0.314 386 M C 0.648 176.883 176.300 -0.107 0.000 1.200 386 M CA -0.719 54.552 55.300 -0.049 0.000 0.916 386 M CB 2.338 34.989 32.600 0.085 0.000 1.717 386 M HN -0.291 nan 8.290 nan 0.000 0.470 387 S N 0.343 115.878 115.700 -0.276 0.000 2.522 387 S HA 0.003 4.474 4.470 0.001 0.000 0.227 387 S C 1.316 175.785 174.600 -0.218 0.000 0.986 387 S CA 0.791 58.830 58.200 -0.269 0.000 0.929 387 S CB -0.293 62.697 63.200 -0.349 0.000 0.769 387 S HN 0.508 nan 8.310 nan 0.000 0.529 388 F N 2.057 121.975 119.950 -0.054 0.000 2.126 388 F HA -0.001 4.527 4.527 0.001 0.000 0.299 388 F C -0.500 175.269 175.800 -0.052 0.000 1.096 388 F CA 0.588 58.562 58.000 -0.043 0.000 1.255 388 F CB -2.143 36.833 39.000 -0.040 0.000 0.997 388 F HN 0.182 nan 8.300 nan 0.000 0.479 389 P HA -0.210 nan 4.420 nan 0.000 0.215 389 P C 1.575 178.853 177.300 -0.036 0.000 1.153 389 P CA 1.778 64.867 63.100 -0.018 0.000 0.853 389 P CB -0.142 31.503 31.700 -0.090 0.000 0.788 390 R N -0.000 120.471 120.500 -0.047 0.000 2.066 390 R HA -0.082 4.259 4.340 0.001 0.000 0.232 390 R C 2.198 178.450 176.300 -0.079 0.000 1.131 390 R CA 1.340 57.398 56.100 -0.070 0.000 0.955 390 R CB -0.959 29.300 30.300 -0.068 0.000 0.851 390 R HN 0.142 nan 8.270 nan 0.000 0.432 391 L N 0.876 122.072 121.223 -0.045 0.000 2.083 391 L HA -0.183 4.158 4.340 0.001 0.000 0.209 391 L C 2.520 179.387 176.870 -0.006 0.000 1.083 391 L CA 0.640 55.470 54.840 -0.017 0.000 0.752 391 L CB -0.472 41.599 42.059 0.020 0.000 0.899 391 L HN 0.286 nan 8.230 nan 0.000 0.433 392 L N -0.052 121.182 121.223 0.017 0.000 2.017 392 L HA -0.190 4.151 4.340 0.001 0.000 0.208 392 L C 2.309 179.147 176.870 -0.054 0.000 1.073 392 L CA 1.815 56.660 54.840 0.008 0.000 0.745 392 L CB -0.720 41.359 42.059 0.034 0.000 0.894 392 L HN 0.238 nan 8.230 nan 0.000 0.432 393 N N -0.133 118.521 118.700 -0.077 0.000 2.084 393 N HA -0.207 4.534 4.740 0.001 0.000 0.190 393 N C 1.774 177.173 175.510 -0.185 0.000 1.030 393 N CA 1.764 54.748 53.050 -0.110 0.000 0.849 393 N CB -0.157 38.271 38.487 -0.098 0.000 1.012 393 N HN 0.541 nan 8.380 nan 0.000 0.423 394 E N 0.470 120.516 120.200 -0.257 0.000 2.110 394 E HA -0.106 4.245 4.350 0.001 0.000 0.193 394 E C 1.876 178.200 176.600 -0.459 0.000 0.988 394 E CA 0.577 56.707 56.400 -0.450 0.000 0.804 394 E CB 0.035 29.444 29.700 -0.486 0.000 0.745 394 E HN 0.024 nan 8.360 nan 0.000 0.458 395 V N 0.624 120.365 119.914 -0.289 0.000 2.871 395 V HA -0.132 3.989 4.120 0.001 0.000 0.256 395 V C 1.704 177.595 176.094 -0.339 0.000 1.082 395 V CA 0.952 63.088 62.300 -0.273 0.000 1.105 395 V CB -0.048 31.786 31.823 0.017 0.000 0.713 395 V HN 0.322 nan 8.190 nan 0.000 0.473 396 M N -1.366 118.074 119.600 -0.266 0.000 2.619 396 M HA -0.055 4.425 4.480 0.001 0.000 0.251 396 M C 2.115 178.246 176.300 -0.282 0.000 1.106 396 M CA 0.968 56.145 55.300 -0.205 0.000 1.086 396 M CB -1.839 30.685 32.600 -0.126 0.000 1.465 396 M HN 0.623 nan 8.290 nan 0.000 0.506 397 C N 0.089 119.098 119.300 -0.484 0.000 2.466 397 C HA -0.178 4.283 4.460 0.001 0.000 0.278 397 C C 2.533 177.114 174.990 -0.682 0.000 1.288 397 C CA 0.673 59.329 59.018 -0.604 0.000 1.722 397 C CB -0.921 26.363 27.740 -0.759 0.000 2.017 397 C HN 0.515 nan 8.230 nan 0.000 0.488 398 Y N 2.418 122.419 120.300 -0.500 0.000 2.165 398 Y HA -0.014 4.537 4.550 0.001 0.000 0.286 398 Y C 0.084 175.966 175.900 -0.029 0.000 1.155 398 Y CA 1.446 59.308 58.100 -0.397 0.000 1.164 398 Y CB -2.502 35.829 38.460 -0.214 0.000 0.978 398 Y HN 0.384 nan 8.280 nan 0.000 0.513 399 P HA -0.103 nan 4.420 nan 0.000 0.222 399 P C 1.296 178.629 177.300 0.056 0.000 1.147 399 P CA 1.516 64.656 63.100 0.066 0.000 0.790 399 P CB -0.026 31.680 31.700 0.010 0.000 0.780 400 L N -1.839 119.399 121.223 0.024 0.000 2.286 400 L HA 0.164 4.505 4.340 0.001 0.000 0.203 400 L C 1.831 178.730 176.870 0.049 0.000 1.068 400 L CA 0.086 54.912 54.840 -0.023 0.000 0.811 400 L CB -0.604 41.384 42.059 -0.118 0.000 0.989 400 L HN -0.039 nan 8.230 nan 0.000 0.467 401 F N -0.483 119.383 119.950 -0.140 0.000 2.352 401 F HA 0.195 4.723 4.527 0.002 0.000 0.304 401 F C 1.049 176.808 175.800 -0.068 0.000 1.215 401 F CA -0.814 57.098 58.000 -0.146 0.000 1.121 401 F CB 0.215 39.131 39.000 -0.140 0.000 1.329 401 F HN 0.062 nan 8.300 nan 0.000 0.528 402 N N 1.233 119.701 118.700 -0.386 0.000 2.714 402 N HA -0.184 4.557 4.740 0.001 0.000 0.252 402 N C 0.003 175.423 175.510 -0.150 0.000 1.014 402 N CA 0.962 53.800 53.050 -0.354 0.000 0.735 402 N CB -1.323 36.759 38.487 -0.674 0.000 0.924 402 N HN 1.514 nan 8.380 nan 0.000 0.540 403 G N -0.878 107.817 108.800 -0.176 0.000 3.313 403 G HA2 0.011 3.972 3.960 0.001 0.000 0.563 403 G HA3 0.011 3.972 3.960 0.001 0.000 0.563 403 G C 0.440 175.300 174.900 -0.067 0.000 1.037 403 G CA 0.088 45.087 45.100 -0.168 0.000 0.848 403 G HN 0.711 nan 8.290 nan 0.000 0.416 404 G N 1.495 110.257 108.800 -0.063 0.000 2.554 404 G HA2 0.374 4.334 3.960 0.001 0.000 0.238 404 G HA3 0.374 4.334 3.960 0.001 0.000 0.238 404 G C 1.027 175.920 174.900 -0.012 0.000 1.259 404 G CA 0.279 45.364 45.100 -0.025 0.000 0.843 404 G HN 0.669 nan 8.290 nan 0.000 0.582 405 N N 0.822 119.526 118.700 0.006 0.000 2.120 405 N HA -0.132 4.609 4.740 0.001 0.000 0.188 405 N C 2.162 177.672 175.510 -0.001 0.000 1.024 405 N CA 0.709 53.765 53.050 0.009 0.000 0.852 405 N CB -0.094 38.404 38.487 0.019 0.000 1.003 405 N HN 0.394 nan 8.380 nan 0.000 0.424 406 I N 0.234 120.800 120.570 -0.006 0.000 2.286 406 I HA -0.041 4.130 4.170 0.001 0.000 0.245 406 I C 2.273 178.385 176.117 -0.008 0.000 1.104 406 I CA 1.076 62.372 61.300 -0.008 0.000 1.397 406 I CB -1.588 36.406 38.000 -0.010 0.000 1.072 406 I HN 0.104 nan 8.210 nan 0.000 0.417 407 G N -0.196 108.597 108.800 -0.011 0.000 2.490 407 G HA2 0.079 4.040 3.960 0.001 0.000 0.211 407 G HA3 0.079 4.040 3.960 0.001 0.000 0.211 407 G C 1.733 176.633 174.900 0.001 0.000 1.159 407 G CA 0.120 45.217 45.100 -0.006 0.000 0.819 407 G HN 0.240 nan 8.290 nan 0.000 0.539 408 L N -0.637 120.581 121.223 -0.008 0.000 2.416 408 L HA 0.249 4.589 4.340 0.001 0.000 0.188 408 L C 2.952 179.821 176.870 -0.003 0.000 1.145 408 L CA -0.076 54.763 54.840 -0.003 0.000 0.826 408 L CB -0.100 41.934 42.059 -0.041 0.000 1.064 408 L HN -0.104 nan 8.230 nan 0.000 0.490 409 R N 0.580 121.075 120.500 -0.009 0.000 2.096 409 R HA -0.074 4.267 4.340 0.001 0.000 0.235 409 R C 2.155 178.449 176.300 -0.010 0.000 1.127 409 R CA 1.144 57.241 56.100 -0.005 0.000 0.968 409 R CB -0.784 29.518 30.300 0.003 0.000 0.861 409 R HN 0.342 nan 8.270 nan 0.000 0.440 410 R N 0.453 120.947 120.500 -0.010 0.000 2.092 410 R HA 0.027 4.368 4.340 0.001 0.000 0.231 410 R C 2.248 178.529 176.300 -0.030 0.000 1.119 410 R CA 0.932 57.021 56.100 -0.018 0.000 0.970 410 R CB -0.052 30.241 30.300 -0.012 0.000 0.864 410 R HN 0.137 nan 8.270 nan 0.000 0.440 411 R N 0.793 121.279 120.500 -0.022 0.000 2.073 411 R HA -0.059 4.282 4.340 0.001 0.000 0.229 411 R C 2.098 178.378 176.300 -0.033 0.000 1.120 411 R CA 1.084 57.168 56.100 -0.026 0.000 0.967 411 R CB -0.511 29.782 30.300 -0.012 0.000 0.862 411 R HN 0.410 nan 8.270 nan 0.000 0.436 412 Q N 0.563 120.352 119.800 -0.018 0.000 2.061 412 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 412 Q C 2.166 178.132 176.000 -0.058 0.000 0.984 412 Q CA 1.720 57.511 55.803 -0.019 0.000 0.846 412 Q CB -0.163 28.578 28.738 0.006 0.000 0.902 412 Q HN 0.266 nan 8.270 nan 0.000 0.421 413 M N 0.335 119.895 119.600 -0.066 0.000 2.175 413 M HA -0.239 4.242 4.480 0.001 0.000 0.264 413 M C 2.272 178.481 176.300 -0.152 0.000 1.063 413 M CA 1.518 56.756 55.300 -0.104 0.000 1.119 413 M CB -0.002 32.550 32.600 -0.080 0.000 1.377 413 M HN 0.165 nan 8.290 nan 0.000 0.415 414 Q N 0.218 119.947 119.800 -0.118 0.000 2.124 414 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 414 Q C 2.136 178.045 176.000 -0.152 0.000 0.977 414 Q CA 2.374 58.096 55.803 -0.134 0.000 0.850 414 Q CB -0.091 28.596 28.738 -0.086 0.000 0.901 414 Q HN 0.615 nan 8.270 nan 0.000 0.429 415 R N 0.057 120.488 120.500 -0.116 0.000 2.083 415 R HA -0.117 4.224 4.340 0.001 0.000 0.237 415 R C 2.238 178.454 176.300 -0.141 0.000 1.137 415 R CA 1.844 57.883 56.100 -0.102 0.000 0.951 415 R CB -1.726 28.536 30.300 -0.063 0.000 0.851 415 R HN 0.249 nan 8.270 nan 0.000 0.434 416 V N 1.278 121.088 119.914 -0.175 0.000 2.295 416 V HA -0.301 3.820 4.120 0.001 0.000 0.246 416 V C 2.745 178.567 176.094 -0.454 0.000 1.049 416 V CA 2.394 64.564 62.300 -0.217 0.000 1.024 416 V CB -0.553 31.161 31.823 -0.182 0.000 0.648 416 V HN 0.597 nan 8.190 nan 0.000 0.447 417 M N 0.097 119.278 119.600 -0.698 0.000 2.279 417 M HA -0.111 4.369 4.480 0.001 0.000 0.264 417 M C 2.252 178.221 176.300 -0.552 0.000 1.062 417 M CA 1.921 56.520 55.300 -1.168 0.000 1.099 417 M CB -0.573 31.540 32.600 -0.812 0.000 1.394 417 M HN 0.387 nan 8.290 nan 0.000 0.426 418 A N 0.699 123.342 122.820 -0.295 0.000 2.016 418 A HA 0.128 4.449 4.320 0.001 0.000 0.217 418 A C 1.152 178.685 177.584 -0.084 0.000 1.162 418 A CA 0.182 52.132 52.037 -0.146 0.000 0.662 418 A CB -0.625 18.311 19.000 -0.105 0.000 0.812 418 A HN 0.371 nan 8.150 nan 0.000 0.450 419 L N -0.128 121.046 121.223 -0.082 0.000 2.593 419 L HA 0.079 4.420 4.340 0.001 0.000 0.287 419 L C 2.038 178.927 176.870 0.032 0.000 1.243 419 L CA 0.178 55.010 54.840 -0.014 0.000 0.890 419 L CB -0.120 41.942 42.059 0.004 0.000 1.134 419 L HN 0.591 nan 8.230 nan 0.000 0.502 420 E N 2.462 122.679 120.200 0.028 0.000 2.160 420 E HA -0.229 4.122 4.350 0.001 0.000 0.195 420 E C 1.159 177.790 176.600 0.052 0.000 0.991 420 E CA 1.666 58.087 56.400 0.035 0.000 0.810 420 E CB -0.529 29.184 29.700 0.021 0.000 0.742 420 E HN 0.922 nan 8.360 nan 0.000 0.466 421 D N -2.382 118.054 120.400 0.061 0.000 2.398 421 D HA 0.015 4.656 4.640 0.001 0.000 0.210 421 D C 0.420 176.761 176.300 0.069 0.000 1.094 421 D CA -0.675 53.356 54.000 0.051 0.000 0.839 421 D CB -1.366 39.455 40.800 0.036 0.000 0.963 421 D HN 0.588 nan 8.370 nan 0.000 0.506 422 Y N 2.380 122.653 120.300 -0.045 0.000 2.954 422 Y HA -0.122 4.429 4.550 0.001 0.000 0.351 422 Y C -0.210 175.640 175.900 -0.083 0.000 1.282 422 Y CA 0.485 58.542 58.100 -0.073 0.000 1.614 422 Y CB 0.335 38.741 38.460 -0.089 0.000 1.183 422 Y HN -0.089 nan 8.280 nan 0.000 0.566 423 E N 9.200 129.127 120.200 -0.455 0.000 2.183 423 E HA 0.127 4.478 4.350 0.001 0.000 0.250 423 E C -1.843 174.266 176.600 -0.818 0.000 0.901 423 E CA -1.941 54.152 56.400 -0.512 0.000 0.741 423 E CB 1.075 30.654 29.700 -0.201 0.000 1.182 423 E HN 0.580 nan 8.360 nan 0.000 0.425 424 P HA -0.151 nan 4.420 nan 0.000 0.218 424 P C 0.215 176.967 177.300 -0.913 0.000 1.149 424 P CA 1.161 63.456 63.100 -1.342 0.000 0.817 424 P CB 0.129 30.922 31.700 -1.512 0.000 0.785 425 W N -0.992 120.211 121.300 -0.163 0.000 3.239 425 W HA 0.519 5.179 4.660 0.001 0.000 0.368 425 W C 1.972 178.457 176.519 -0.058 0.000 1.154 425 W CA -0.250 57.059 57.345 -0.060 0.000 1.860 425 W CB -0.240 29.275 29.460 0.092 0.000 1.094 425 W HN -0.100 nan 8.180 nan 0.000 0.643 426 A N 0.868 123.715 122.820 0.046 0.000 1.969 426 A HA -0.015 4.306 4.320 0.001 0.000 0.218 426 A C 2.128 179.724 177.584 0.020 0.000 1.169 426 A CA 1.781 53.837 52.037 0.031 0.000 0.635 426 A CB -0.639 18.344 19.000 -0.029 0.000 0.810 426 A HN 0.216 nan 8.150 nan 0.000 0.445 427 A N -1.511 121.310 122.820 0.002 0.000 2.209 427 A HA 0.138 4.459 4.320 0.001 0.000 0.212 427 A C 1.928 179.487 177.584 -0.040 0.000 1.158 427 A CA 1.858 53.886 52.037 -0.015 0.000 0.742 427 A CB -0.412 18.577 19.000 -0.018 0.000 0.790 427 A HN 0.413 nan 8.150 nan 0.000 0.472 428 T N -2.791 111.720 114.554 -0.071 0.000 3.138 428 T HA 0.145 4.496 4.350 0.001 0.000 0.245 428 T C 0.867 175.388 174.700 -0.298 0.000 0.982 428 T CA 0.500 62.438 62.100 -0.269 0.000 1.134 428 T CB -0.089 68.479 68.868 -0.500 0.000 1.032 428 T HN 0.471 nan 8.240 nan 0.000 0.442 429 Y N 1.715 122.053 120.300 0.063 0.000 2.607 429 Y HA 0.474 5.025 4.550 0.001 0.000 0.266 429 Y C 1.418 177.336 175.900 0.031 0.000 1.178 429 Y CA -0.320 57.801 58.100 0.036 0.000 1.226 429 Y CB 0.253 38.733 38.460 0.034 0.000 1.144 429 Y HN 0.418 nan 8.280 nan 0.000 0.528 430 G N 0.822 109.694 108.800 0.121 0.000 2.846 430 G HA2 -0.246 3.715 3.960 0.001 0.000 0.660 430 G HA3 -0.246 3.715 3.960 0.001 0.000 0.660 430 G C -0.308 174.638 174.900 0.076 0.000 1.464 430 G CA -0.203 44.945 45.100 0.080 0.000 0.891 430 G HN 0.306 nan 8.290 nan 0.000 0.552 431 S N -0.191 115.536 115.700 0.046 0.000 2.617 431 S HA 0.838 5.308 4.470 0.001 0.000 0.269 431 S C 0.820 175.440 174.600 0.033 0.000 1.292 431 S CA 1.089 59.308 58.200 0.032 0.000 1.010 431 S CB 0.904 64.116 63.200 0.021 0.000 0.944 431 S HN 2.294 nan 8.310 nan 0.000 0.536 432 S N 0.000 115.714 115.700 0.023 0.000 2.498 432 S HA 0.000 4.471 4.470 0.001 0.000 0.327 432 S CA 0.000 58.212 58.200 0.020 0.000 1.107 432 S CB 0.000 63.212 63.200 0.021 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517