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 2reh_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 EGGNIGLRRR QMQRVMALED YEPWAATYGS 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 0.000 176.022 176.094 -0.120 0.000 1.182 2 V CA 0.000 62.222 62.300 -0.131 0.000 1.235 2 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 3 D N 4.592 124.818 120.400 -0.290 0.000 2.812 3 D HA 0.494 5.134 4.640 0.001 0.000 0.210 3 D C -0.744 175.382 176.300 -0.290 0.000 1.260 3 D CA -0.252 53.666 54.000 -0.137 0.000 0.817 3 D CB 1.287 42.042 40.800 -0.076 0.000 1.694 3 D HN 0.358 nan 8.370 nan 0.000 0.530 4 F N 1.493 121.486 119.950 0.072 0.000 2.654 4 F HA 0.381 4.908 4.527 0.001 0.000 0.303 4 F C 1.005 176.881 175.800 0.126 0.000 1.099 4 F CA -0.523 57.554 58.000 0.128 0.000 1.270 4 F CB 0.333 39.418 39.000 0.142 0.000 1.024 4 F HN -0.005 nan 8.300 nan 0.000 0.548 5 K N 1.633 122.148 120.400 0.192 0.000 2.350 5 K HA 0.343 4.664 4.320 0.001 0.000 0.279 5 K C -0.266 176.375 176.600 0.068 0.000 1.027 5 K CA -0.104 56.259 56.287 0.128 0.000 0.969 5 K CB 0.733 33.284 32.500 0.085 0.000 0.954 5 K HN 0.115 nan 8.250 nan 0.000 0.474 6 L N 3.056 124.315 121.223 0.059 0.000 2.276 6 L HA 0.159 4.500 4.340 0.001 0.000 0.286 6 L C 0.684 177.544 176.870 -0.017 0.000 1.061 6 L CA -0.511 54.321 54.840 -0.014 0.000 0.807 6 L CB 1.346 43.408 42.059 0.005 0.000 1.177 6 L HN 0.762 nan 8.230 nan 0.000 0.429 7 S N 2.878 118.549 115.700 -0.048 0.000 2.589 7 S HA 0.229 4.700 4.470 0.001 0.000 0.265 7 S C -1.839 172.759 174.600 -0.005 0.000 1.342 7 S CA -1.001 57.189 58.200 -0.017 0.000 1.005 7 S CB 0.823 64.017 63.200 -0.009 0.000 0.909 7 S HN 0.435 nan 8.310 nan 0.000 0.555 8 P HA -0.074 nan 4.420 nan 0.000 0.220 8 P C 1.760 179.084 177.300 0.040 0.000 1.148 8 P CA 1.446 64.562 63.100 0.027 0.000 0.803 8 P CB -0.192 31.524 31.700 0.028 0.000 0.782 9 S N -0.889 114.850 115.700 0.065 0.000 2.383 9 S HA -0.203 4.268 4.470 0.001 0.000 0.227 9 S C 2.055 176.732 174.600 0.129 0.000 1.026 9 S CA 0.922 59.199 58.200 0.128 0.000 0.981 9 S CB -1.141 62.178 63.200 0.199 0.000 0.818 9 S HN 0.151 nan 8.310 nan 0.000 0.472 10 Q N 0.759 120.526 119.800 -0.056 0.000 2.079 10 Q HA 0.116 4.457 4.340 0.001 0.000 0.200 10 Q C 2.227 178.177 176.000 -0.084 0.000 0.974 10 Q CA 1.582 57.208 55.803 -0.296 0.000 0.840 10 Q CB -0.401 28.075 28.738 -0.436 0.000 0.898 10 Q HN 0.564 nan 8.270 nan 0.000 0.430 11 L N 0.054 121.268 121.223 -0.016 0.000 2.156 11 L HA -0.143 4.197 4.340 0.001 0.000 0.208 11 L C 2.347 179.255 176.870 0.064 0.000 1.095 11 L CA 0.808 55.668 54.840 0.033 0.000 0.770 11 L CB -0.197 41.885 42.059 0.039 0.000 0.914 11 L HN 0.181 nan 8.230 nan 0.000 0.439 12 E N 0.912 121.154 120.200 0.070 0.000 2.106 12 E HA -0.187 4.164 4.350 0.001 0.000 0.192 12 E C 2.147 178.832 176.600 0.141 0.000 0.984 12 E CA 1.455 57.911 56.400 0.094 0.000 0.806 12 E CB -0.100 29.642 29.700 0.070 0.000 0.750 12 E HN 0.330 nan 8.360 nan 0.000 0.458 13 A N 1.092 123.998 122.820 0.143 0.000 1.908 13 A HA -0.247 4.073 4.320 0.001 0.000 0.218 13 A C 2.340 180.038 177.584 0.189 0.000 1.181 13 A CA 2.048 54.198 52.037 0.189 0.000 0.627 13 A CB -0.695 18.423 19.000 0.196 0.000 0.818 13 A HN 0.320 nan 8.150 nan 0.000 0.445 14 R N -0.693 119.888 120.500 0.135 0.000 2.075 14 R HA -0.091 4.250 4.340 0.001 0.000 0.232 14 R C 2.459 178.838 176.300 0.131 0.000 1.126 14 R CA 1.385 57.562 56.100 0.128 0.000 0.963 14 R CB -0.341 30.023 30.300 0.107 0.000 0.858 14 R HN 0.520 nan 8.270 nan 0.000 0.435 15 R N -0.499 120.080 120.500 0.132 0.000 2.073 15 R HA -0.223 4.118 4.340 0.001 0.000 0.234 15 R C 2.213 178.610 176.300 0.161 0.000 1.134 15 R CA 2.165 58.343 56.100 0.129 0.000 0.952 15 R CB -0.556 29.815 30.300 0.119 0.000 0.850 15 R HN 0.396 nan 8.270 nan 0.000 0.433 16 H N 0.252 119.383 119.070 0.101 0.000 2.265 16 H HA -0.108 4.449 4.556 0.001 0.000 0.295 16 H C 1.777 177.193 175.328 0.147 0.000 1.084 16 H CA 2.686 58.807 56.048 0.121 0.000 1.261 16 H CB -0.441 29.382 29.762 0.103 0.000 1.360 16 H HN 0.364 nan 8.280 nan 0.000 0.487 17 A N 0.031 122.869 122.820 0.030 0.000 1.978 17 A HA -0.241 4.079 4.320 0.001 0.000 0.220 17 A C 2.388 180.012 177.584 0.068 0.000 1.170 17 A CA 1.861 53.918 52.037 0.033 0.000 0.636 17 A CB -0.745 18.327 19.000 0.120 0.000 0.810 17 A HN 0.687 nan 8.150 nan 0.000 0.448 18 Q N -0.843 118.998 119.800 0.069 0.000 2.079 18 Q HA -0.077 4.264 4.340 0.001 0.000 0.200 18 Q C 2.243 178.262 176.000 0.031 0.000 0.974 18 Q CA 1.540 57.377 55.803 0.057 0.000 0.840 18 Q CB -0.307 28.473 28.738 0.070 0.000 0.898 18 Q HN 0.656 nan 8.270 nan 0.000 0.430 19 A N -0.304 122.538 122.820 0.036 0.000 1.929 19 A HA -0.142 4.179 4.320 0.001 0.000 0.216 19 A C 1.789 179.374 177.584 0.002 0.000 1.176 19 A CA 0.910 52.969 52.037 0.037 0.000 0.628 19 A CB -0.726 18.327 19.000 0.088 0.000 0.816 19 A HN 0.566 nan 8.150 nan 0.000 0.444 20 F N 1.114 120.934 119.950 -0.216 0.000 2.146 20 F HA -0.001 4.527 4.527 0.001 0.000 0.298 20 F C 2.463 178.155 175.800 -0.181 0.000 1.096 20 F CA 1.042 58.851 58.000 -0.318 0.000 1.275 20 F CB -0.460 38.251 39.000 -0.481 0.000 1.008 20 F HN 0.235 nan 8.300 nan 0.000 0.480 21 A N 0.463 123.173 122.820 -0.183 0.000 1.902 21 A HA -0.236 4.085 4.320 0.001 0.000 0.217 21 A C 1.931 179.388 177.584 -0.211 0.000 1.181 21 A CA 2.188 54.094 52.037 -0.219 0.000 0.623 21 A CB -1.149 17.815 19.000 -0.059 0.000 0.818 21 A HN 0.619 nan 8.150 nan 0.000 0.443 22 N N -0.770 117.850 118.700 -0.133 0.000 2.207 22 N HA -0.087 4.654 4.740 0.001 0.000 0.182 22 N C 1.867 177.309 175.510 -0.113 0.000 1.020 22 N CA 1.685 54.674 53.050 -0.101 0.000 0.858 22 N CB -0.249 38.209 38.487 -0.049 0.000 0.991 22 N HN 0.655 nan 8.380 nan 0.000 0.427 23 T N -2.092 112.390 114.554 -0.119 0.000 2.942 23 T HA 0.076 4.427 4.350 0.001 0.000 0.265 23 T C 1.728 176.355 174.700 -0.122 0.000 1.062 23 T CA 0.691 62.741 62.100 -0.084 0.000 1.139 23 T CB -0.240 68.618 68.868 -0.016 0.000 0.883 23 T HN -0.071 nan 8.240 nan 0.000 0.468 24 V N 0.323 120.066 119.914 -0.285 0.000 2.870 24 V HA 0.241 4.361 4.120 0.001 0.000 0.232 24 V C 2.408 178.354 176.094 -0.247 0.000 1.161 24 V CA 0.066 62.206 62.300 -0.267 0.000 1.204 24 V CB -0.674 30.812 31.823 -0.561 0.000 1.003 24 V HN 0.213 nan 8.190 nan 0.000 0.499 25 L N 1.620 122.545 121.223 -0.498 0.000 2.051 25 L HA -0.241 4.100 4.340 0.001 0.000 0.214 25 L C 2.887 179.583 176.870 -0.290 0.000 1.076 25 L CA 2.918 57.533 54.840 -0.374 0.000 0.758 25 L CB -1.515 40.337 42.059 -0.345 0.000 0.890 25 L HN 0.717 nan 8.230 nan 0.000 0.433 26 T N -3.027 111.395 114.554 -0.219 0.000 2.822 26 T HA -0.232 4.118 4.350 0.001 0.000 0.270 26 T C 1.587 176.173 174.700 -0.190 0.000 1.064 26 T CA 1.315 63.311 62.100 -0.173 0.000 1.131 26 T CB -0.361 68.434 68.868 -0.122 0.000 0.858 26 T HN 0.393 nan 8.240 nan 0.000 0.483 27 K N 1.226 121.521 120.400 -0.176 0.000 2.400 27 K HA 0.418 4.739 4.320 0.001 0.000 0.194 27 K C 2.640 179.046 176.600 -0.323 0.000 1.033 27 K CA 0.692 56.905 56.287 -0.123 0.000 1.021 27 K CB -0.362 32.192 32.500 0.090 0.000 0.808 27 K HN 0.469 nan 8.250 nan 0.000 0.505 28 A N 2.011 124.351 122.820 -0.800 0.000 1.917 28 A HA -0.230 4.091 4.320 0.001 0.000 0.219 28 A C 2.434 179.550 177.584 -0.781 0.000 1.182 28 A CA 2.348 53.608 52.037 -1.295 0.000 0.633 28 A CB -0.690 17.684 19.000 -1.043 0.000 0.819 28 A HN 0.338 nan 8.150 nan 0.000 0.448 29 S N -0.561 114.657 115.700 -0.803 0.000 2.402 29 S HA 0.025 4.496 4.470 0.001 0.000 0.229 29 S C 2.100 176.229 174.600 -0.785 0.000 1.021 29 S CA 1.386 58.824 58.200 -1.269 0.000 0.974 29 S CB -0.472 62.310 63.200 -0.697 0.000 0.800 29 S HN 0.854 nan 8.310 nan 0.000 0.484 30 A N 1.311 123.882 122.820 -0.416 0.000 1.972 30 A HA -0.065 4.255 4.320 0.001 0.000 0.219 30 A C 2.111 179.596 177.584 -0.165 0.000 1.169 30 A CA 1.527 53.428 52.037 -0.227 0.000 0.635 30 A CB -0.445 18.479 19.000 -0.127 0.000 0.810 30 A HN 0.566 nan 8.150 nan 0.000 0.446 31 E N -0.546 119.568 120.200 -0.143 0.000 2.051 31 E HA -0.132 4.218 4.350 0.001 0.000 0.189 31 E C 1.951 178.569 176.600 0.030 0.000 0.979 31 E CA 1.703 58.107 56.400 0.006 0.000 0.803 31 E CB -0.784 29.032 29.700 0.194 0.000 0.761 31 E HN 0.965 nan 8.360 nan 0.000 0.451 32 Y N 0.915 121.230 120.300 0.024 0.000 2.337 32 Y HA 0.012 4.562 4.550 0.001 0.000 0.293 32 Y C 2.291 178.200 175.900 0.015 0.000 1.123 32 Y CA 1.040 59.158 58.100 0.030 0.000 1.201 32 Y CB -0.606 37.871 38.460 0.028 0.000 1.011 32 Y HN -0.040 nan 8.280 nan 0.000 0.545 33 S N 0.168 115.850 115.700 -0.029 0.000 2.447 33 S HA -0.170 4.300 4.470 0.001 0.000 0.233 33 S C 1.723 176.349 174.600 0.044 0.000 1.006 33 S CA 1.054 59.282 58.200 0.047 0.000 0.957 33 S CB -1.271 61.870 63.200 -0.100 0.000 0.773 33 S HN 0.691 nan 8.310 nan 0.000 0.507 34 T N -1.672 112.896 114.554 0.023 0.000 3.113 34 T HA 0.134 4.485 4.350 0.001 0.000 0.256 34 T C 0.779 175.511 174.700 0.054 0.000 1.131 34 T CA -0.097 62.021 62.100 0.029 0.000 1.074 34 T CB -0.224 68.651 68.868 0.012 0.000 0.944 34 T HN 0.191 nan 8.240 nan 0.000 0.516 35 Q N 0.985 120.839 119.800 0.090 0.000 2.443 35 Q HA 0.320 4.661 4.340 0.001 0.000 0.232 35 Q C 0.936 176.984 176.000 0.080 0.000 1.026 35 Q CA -0.261 55.598 55.803 0.093 0.000 0.924 35 Q CB 1.008 29.823 28.738 0.128 0.000 1.256 35 Q HN 0.077 nan 8.270 nan 0.000 0.519 36 K N 0.622 121.063 120.400 0.068 0.000 2.166 36 K HA 0.012 4.333 4.320 0.001 0.000 0.201 36 K C 0.410 177.043 176.600 0.055 0.000 1.052 36 K CA 0.997 57.316 56.287 0.054 0.000 0.969 36 K CB 0.342 32.870 32.500 0.045 0.000 0.761 36 K HN 0.801 nan 8.250 nan 0.000 0.459 37 D N -2.589 117.850 120.400 0.064 0.000 2.759 37 D HA 0.008 4.648 4.640 0.001 0.000 0.321 37 D C 0.846 177.190 176.300 0.073 0.000 1.267 37 D CA -0.456 53.580 54.000 0.061 0.000 0.933 37 D CB 0.779 41.613 40.800 0.057 0.000 1.431 37 D HN -0.225 nan 8.370 nan 0.000 0.504 38 Q N -0.505 119.336 119.800 0.068 0.000 2.014 38 Q HA -0.141 4.199 4.340 0.001 0.000 0.207 38 Q C 2.136 178.203 176.000 0.113 0.000 0.993 38 Q CA 2.127 57.972 55.803 0.071 0.000 0.850 38 Q CB -0.550 28.219 28.738 0.051 0.000 0.916 38 Q HN 0.461 nan 8.270 nan 0.000 0.417 39 L N 0.050 121.344 121.223 0.118 0.000 1.971 39 L HA -0.236 4.105 4.340 0.001 0.000 0.215 39 L C 2.197 179.158 176.870 0.152 0.000 1.072 39 L CA 2.516 57.442 54.840 0.143 0.000 0.758 39 L CB -1.063 41.019 42.059 0.039 0.000 0.889 39 L HN 0.307 nan 8.230 nan 0.000 0.433 40 S N -0.265 115.497 115.700 0.104 0.000 2.393 40 S HA -0.337 4.133 4.470 0.001 0.000 0.234 40 S C 1.975 176.661 174.600 0.144 0.000 1.064 40 S CA 2.037 60.299 58.200 0.103 0.000 1.088 40 S CB -0.670 62.581 63.200 0.085 0.000 0.939 40 S HN 0.482 nan 8.310 nan 0.000 0.448 41 R N -0.292 120.303 120.500 0.159 0.000 2.075 41 R HA 0.021 4.361 4.340 0.001 0.000 0.232 41 R C 2.160 178.593 176.300 0.222 0.000 1.126 41 R CA 1.351 57.558 56.100 0.178 0.000 0.963 41 R CB -0.474 29.892 30.300 0.109 0.000 0.858 41 R HN 0.436 nan 8.270 nan 0.000 0.435 42 F N 2.265 122.260 119.950 0.075 0.000 2.134 42 F HA -0.196 4.331 4.527 0.001 0.000 0.299 42 F C 2.061 178.026 175.800 0.275 0.000 1.097 42 F CA 1.605 59.675 58.000 0.115 0.000 1.264 42 F CB -0.233 38.790 39.000 0.039 0.000 1.001 42 F HN -0.046 nan 8.300 nan 0.000 0.479 43 Q N -0.111 119.771 119.800 0.137 0.000 2.119 43 Q HA -0.088 4.252 4.340 0.001 0.000 0.201 43 Q C 2.225 178.261 176.000 0.060 0.000 0.972 43 Q CA 1.271 57.115 55.803 0.070 0.000 0.847 43 Q CB -0.469 28.317 28.738 0.079 0.000 0.903 43 Q HN 0.489 nan 8.270 nan 0.000 0.433 44 A N -0.145 122.756 122.820 0.136 0.000 2.248 44 A HA -0.089 4.232 4.320 0.001 0.000 0.210 44 A C 1.810 179.573 177.584 0.300 0.000 1.174 44 A CA 1.176 53.324 52.037 0.185 0.000 0.750 44 A CB -0.201 18.932 19.000 0.223 0.000 0.780 44 A HN 0.200 nan 8.150 nan 0.000 0.478 45 T N -1.722 112.991 114.554 0.266 0.000 3.022 45 T HA 0.086 4.436 4.350 0.001 0.000 0.250 45 T C 1.887 176.781 174.700 0.322 0.000 1.060 45 T CA 0.169 62.514 62.100 0.409 0.000 1.013 45 T CB -0.161 68.903 68.868 0.326 0.000 0.982 45 T HN 0.552 nan 8.240 nan 0.000 0.508 46 R N 1.341 121.785 120.500 -0.093 0.000 2.091 46 R HA -0.085 4.255 4.340 0.001 0.000 0.238 46 R C -0.960 175.151 176.300 -0.315 0.000 1.136 46 R CA 1.677 57.395 56.100 -0.638 0.000 0.959 46 R CB -0.834 28.872 30.300 -0.990 0.000 0.856 46 R HN 0.290 nan 8.270 nan 0.000 0.437 47 P HA -0.145 nan 4.420 nan 0.000 0.218 47 P C 0.572 177.607 177.300 -0.441 0.000 1.148 47 P CA 1.419 64.246 63.100 -0.454 0.000 0.822 47 P CB -0.039 31.239 31.700 -0.704 0.000 0.784 48 F N -3.289 116.715 119.950 0.090 0.000 2.270 48 F HA -0.019 4.508 4.527 0.001 0.000 0.295 48 F C 2.422 178.401 175.800 0.299 0.000 1.087 48 F CA 0.689 58.786 58.000 0.162 0.000 1.365 48 F CB -1.405 37.669 39.000 0.125 0.000 1.056 48 F HN -0.130 nan 8.300 nan 0.000 0.506 49 Y N 1.274 121.761 120.300 0.312 0.000 2.293 49 Y HA -0.179 4.372 4.550 0.001 0.000 0.291 49 Y C 2.696 178.710 175.900 0.190 0.000 1.137 49 Y CA 1.356 59.644 58.100 0.313 0.000 1.202 49 Y CB -0.225 38.494 38.460 0.431 0.000 0.990 49 Y HN -0.081 nan 8.280 nan 0.000 0.537 50 R N 0.894 121.512 120.500 0.196 0.000 2.083 50 R HA -0.176 4.165 4.340 0.001 0.000 0.237 50 R C 2.006 178.346 176.300 0.066 0.000 1.137 50 R CA 2.113 58.251 56.100 0.063 0.000 0.951 50 R CB -0.592 29.680 30.300 -0.047 0.000 0.851 50 R HN 0.220 nan 8.270 nan 0.000 0.434 51 E N 0.423 120.705 120.200 0.138 0.000 2.058 51 E HA -0.188 4.162 4.350 0.001 0.000 0.194 51 E C 1.942 178.710 176.600 0.281 0.000 0.997 51 E CA 1.584 58.167 56.400 0.306 0.000 0.801 51 E CB -0.603 29.358 29.700 0.435 0.000 0.746 51 E HN 0.494 nan 8.360 nan 0.000 0.450 52 A N 0.811 123.724 122.820 0.154 0.000 1.958 52 A HA -0.206 4.114 4.320 0.001 0.000 0.221 52 A C 2.596 180.036 177.584 -0.239 0.000 1.178 52 A CA 2.029 53.891 52.037 -0.293 0.000 0.642 52 A CB -0.662 18.233 19.000 -0.174 0.000 0.816 52 A HN 0.164 nan 8.150 nan 0.000 0.453 53 V N -0.546 119.271 119.914 -0.162 0.000 2.273 53 V HA -0.185 3.935 4.120 0.001 0.000 0.242 53 V C 2.499 178.572 176.094 -0.034 0.000 1.035 53 V CA 1.862 64.100 62.300 -0.102 0.000 1.013 53 V CB -0.916 30.864 31.823 -0.071 0.000 0.652 53 V HN 0.618 nan 8.190 nan 0.000 0.452 54 R N -0.451 120.051 120.500 0.003 0.000 2.153 54 R HA -0.231 4.109 4.340 0.001 0.000 0.252 54 R C 2.161 178.436 176.300 -0.043 0.000 1.158 54 R CA 1.978 58.078 56.100 0.000 0.000 0.975 54 R CB -0.341 29.977 30.300 0.030 0.000 0.871 54 R HN 0.651 nan 8.270 nan 0.000 0.450 55 H N -1.682 117.351 119.070 -0.063 0.000 2.547 55 H HA 0.073 4.630 4.556 0.001 0.000 0.266 55 H C 1.014 176.329 175.328 -0.021 0.000 0.988 55 H CA 0.670 56.696 56.048 -0.037 0.000 1.147 55 H CB 0.632 30.286 29.762 -0.179 0.000 1.365 55 H HN 0.596 nan 8.280 nan 0.000 0.589 56 G N 1.092 109.900 108.800 0.013 0.000 2.136 56 G HA2 -0.270 3.691 3.960 0.001 0.000 0.242 56 G HA3 -0.270 3.691 3.960 0.001 0.000 0.242 56 G C 1.045 175.940 174.900 -0.008 0.000 0.989 56 G CA 0.367 45.462 45.100 -0.007 0.000 0.682 56 G HN 0.391 nan 8.290 nan 0.000 0.522 57 L N 0.074 121.265 121.223 -0.053 0.000 2.270 57 L HA 0.141 4.482 4.340 0.001 0.000 0.210 57 L C 2.776 179.630 176.870 -0.027 0.000 1.104 57 L CA 0.496 55.299 54.840 -0.062 0.000 0.804 57 L CB -0.302 41.635 42.059 -0.203 0.000 0.937 57 L HN 0.276 nan 8.230 nan 0.000 0.450 58 I N 0.017 120.563 120.570 -0.039 0.000 2.286 58 I HA -0.263 3.908 4.170 0.001 0.000 0.245 58 I C 2.440 178.608 176.117 0.085 0.000 1.104 58 I CA 1.363 62.688 61.300 0.042 0.000 1.397 58 I CB -0.935 37.099 38.000 0.056 0.000 1.072 58 I HN 0.278 nan 8.210 nan 0.000 0.417 59 K N 1.274 121.709 120.400 0.060 0.000 2.103 59 K HA -0.123 4.198 4.320 0.001 0.000 0.207 59 K C 2.004 178.623 176.600 0.033 0.000 1.048 59 K CA 1.485 57.806 56.287 0.056 0.000 0.930 59 K CB -0.029 32.487 32.500 0.027 0.000 0.716 59 K HN 0.284 nan 8.250 nan 0.000 0.444 60 A N 0.527 123.359 122.820 0.020 0.000 2.248 60 A HA -0.091 4.229 4.320 0.001 0.000 0.210 60 A C 1.478 179.073 177.584 0.020 0.000 1.174 60 A CA 0.796 52.840 52.037 0.012 0.000 0.750 60 A CB -0.124 18.887 19.000 0.019 0.000 0.780 60 A HN 0.291 nan 8.150 nan 0.000 0.478 61 Q N -0.572 119.247 119.800 0.031 0.000 2.472 61 Q HA 0.114 4.455 4.340 0.001 0.000 0.208 61 Q C -0.073 175.926 176.000 -0.001 0.000 0.958 61 Q CA 0.487 56.302 55.803 0.021 0.000 0.932 61 Q CB -0.171 28.583 28.738 0.027 0.000 1.007 61 Q HN 0.393 nan 8.270 nan 0.000 0.508 62 V N 2.574 122.491 119.914 0.005 0.000 2.495 62 V HA 0.324 4.445 4.120 0.001 0.000 0.298 62 V C -2.342 173.748 176.094 -0.007 0.000 1.031 62 V CA -2.267 60.033 62.300 0.000 0.000 0.871 62 V CB 1.925 33.765 31.823 0.029 0.000 0.988 62 V HN -0.034 nan 8.190 nan 0.000 0.432 63 P HA 0.280 nan 4.420 nan 0.000 0.269 63 P C 1.011 178.300 177.300 -0.018 0.000 1.215 63 P CA -0.037 63.051 63.100 -0.021 0.000 0.780 63 P CB 0.878 32.566 31.700 -0.020 0.000 0.898 64 I N 2.603 123.156 120.570 -0.029 0.000 2.208 64 I HA -0.180 3.991 4.170 0.001 0.000 0.245 64 I C -0.606 175.501 176.117 -0.017 0.000 1.097 64 I CA 1.656 62.939 61.300 -0.027 0.000 1.363 64 I CB -1.831 36.145 38.000 -0.040 0.000 1.051 64 I HN 0.408 nan 8.210 nan 0.000 0.413 65 P HA -0.159 nan 4.420 nan 0.000 0.222 65 P C 1.024 178.322 177.300 -0.004 0.000 1.142 65 P CA 1.232 64.326 63.100 -0.010 0.000 0.788 65 P CB 0.093 31.786 31.700 -0.011 0.000 0.767 66 L N -3.093 118.129 121.223 -0.001 0.000 2.959 66 L HA 0.425 4.766 4.340 0.001 0.000 0.259 66 L C 1.530 178.410 176.870 0.017 0.000 1.185 66 L CA 0.664 55.509 54.840 0.009 0.000 0.998 66 L CB -0.415 41.650 42.059 0.010 0.000 1.337 66 L HN 0.107 nan 8.230 nan 0.000 0.555 67 G N -1.596 107.210 108.800 0.010 0.000 2.232 67 G HA2 -0.205 3.755 3.960 0.001 0.000 0.226 67 G HA3 -0.205 3.755 3.960 0.001 0.000 0.226 67 G C 0.724 175.632 174.900 0.015 0.000 0.996 67 G CA -0.138 44.971 45.100 0.014 0.000 0.626 67 G HN 0.619 nan 8.290 nan 0.000 0.509 68 G N -0.749 108.058 108.800 0.012 0.000 2.532 68 G HA2 0.590 4.550 3.960 0.001 0.000 0.291 68 G HA3 0.590 4.550 3.960 0.001 0.000 0.291 68 G C 0.902 175.795 174.900 -0.013 0.000 1.349 68 G CA 1.043 46.149 45.100 0.010 0.000 1.038 68 G HN 1.110 nan 8.290 nan 0.000 0.518 69 T N -2.206 112.336 114.554 -0.019 0.000 3.174 69 T HA 0.324 4.674 4.350 0.001 0.000 0.269 69 T C 0.803 175.463 174.700 -0.067 0.000 1.017 69 T CA -0.274 61.800 62.100 -0.043 0.000 0.899 69 T CB -0.104 68.738 68.868 -0.044 0.000 1.077 69 T HN 0.301 nan 8.240 nan 0.000 0.552 70 M N 2.439 122.005 119.600 -0.057 0.000 2.251 70 M HA 0.197 4.678 4.480 0.001 0.000 0.346 70 M C 0.685 176.903 176.300 -0.137 0.000 1.499 70 M CA 0.327 55.581 55.300 -0.075 0.000 1.128 70 M CB 0.552 33.128 32.600 -0.040 0.000 1.809 70 M HN 0.272 nan 8.290 nan 0.000 0.464 71 E N 2.167 122.209 120.200 -0.263 0.000 2.102 71 E HA 0.022 4.373 4.350 0.001 0.000 0.190 71 E C 0.158 176.563 176.600 -0.325 0.000 0.971 71 E CA 0.567 56.706 56.400 -0.435 0.000 0.821 71 E CB 0.378 29.510 29.700 -0.947 0.000 0.777 71 E HN 0.826 nan 8.360 nan 0.000 0.460 72 S N -1.176 114.402 115.700 -0.203 0.000 2.636 72 S HA 0.169 4.639 4.470 0.001 0.000 0.266 72 S C 0.125 174.757 174.600 0.053 0.000 1.147 72 S CA -0.808 57.397 58.200 0.008 0.000 0.815 72 S CB 0.669 63.931 63.200 0.103 0.000 1.119 72 S HN -0.050 nan 8.310 nan 0.000 0.470 73 L N 1.281 122.520 121.223 0.028 0.000 2.201 73 L HA 0.101 4.441 4.340 0.001 0.000 0.212 73 L C 2.593 179.454 176.870 -0.015 0.000 1.105 73 L CA 1.227 56.080 54.840 0.021 0.000 0.775 73 L CB -1.535 40.536 42.059 0.020 0.000 0.913 73 L HN 0.728 nan 8.230 nan 0.000 0.440 74 V N -0.815 119.042 119.914 -0.095 0.000 2.343 74 V HA -0.295 3.826 4.120 0.001 0.000 0.247 74 V C 2.484 178.417 176.094 -0.268 0.000 1.051 74 V CA 1.491 63.584 62.300 -0.345 0.000 1.036 74 V CB -0.680 30.810 31.823 -0.555 0.000 0.654 74 V HN 0.436 nan 8.190 nan 0.000 0.451 75 H N -0.128 118.841 119.070 -0.169 0.000 2.353 75 H HA -0.165 4.391 4.556 0.001 0.000 0.300 75 H C 2.283 177.597 175.328 -0.022 0.000 1.090 75 H CA 1.853 57.849 56.048 -0.086 0.000 1.327 75 H CB -0.095 29.638 29.762 -0.049 0.000 1.383 75 H HN 0.470 nan 8.280 nan 0.000 0.508 76 E N 0.249 120.522 120.200 0.122 0.000 2.106 76 E HA -0.104 4.246 4.350 0.001 0.000 0.192 76 E C 2.172 178.839 176.600 0.112 0.000 0.984 76 E CA 1.350 57.813 56.400 0.105 0.000 0.806 76 E CB -0.130 29.616 29.700 0.077 0.000 0.750 76 E HN 0.237 nan 8.360 nan 0.000 0.458 77 S N -0.322 115.434 115.700 0.093 0.000 2.399 77 S HA -0.071 4.399 4.470 0.001 0.000 0.231 77 S C 1.869 176.612 174.600 0.238 0.000 1.022 77 S CA 1.105 59.406 58.200 0.169 0.000 0.983 77 S CB -0.221 63.109 63.200 0.216 0.000 0.803 77 S HN 0.292 nan 8.310 nan 0.000 0.480 78 I N 0.787 121.464 120.570 0.177 0.000 2.333 78 I HA -0.072 4.099 4.170 0.001 0.000 0.246 78 I C 1.860 178.089 176.117 0.187 0.000 1.106 78 I CA 0.815 62.242 61.300 0.211 0.000 1.411 78 I CB -0.150 37.903 38.000 0.088 0.000 1.082 78 I HN 0.237 nan 8.210 nan 0.000 0.420 79 I N 0.342 121.012 120.570 0.166 0.000 2.142 79 I HA -0.310 3.861 4.170 0.001 0.000 0.240 79 I C 2.346 178.593 176.117 0.217 0.000 1.078 79 I CA 1.517 62.923 61.300 0.178 0.000 1.343 79 I CB -0.364 37.736 38.000 0.167 0.000 1.046 79 I HN 0.164 nan 8.210 nan 0.000 0.405 80 L N 0.377 121.740 121.223 0.232 0.000 2.046 80 L HA -0.227 4.113 4.340 0.001 0.000 0.208 80 L C 2.648 179.735 176.870 0.361 0.000 1.077 80 L CA 1.581 56.620 54.840 0.332 0.000 0.747 80 L CB -0.785 41.410 42.059 0.227 0.000 0.896 80 L HN 0.361 nan 8.230 nan 0.000 0.432 81 E N 0.423 120.767 120.200 0.240 0.000 2.085 81 E HA -0.258 4.093 4.350 0.001 0.000 0.194 81 E C 1.970 178.704 176.600 0.225 0.000 0.994 81 E CA 1.415 57.942 56.400 0.213 0.000 0.801 81 E CB 0.115 29.921 29.700 0.176 0.000 0.743 81 E HN 0.397 nan 8.360 nan 0.000 0.453 82 E N 0.300 120.622 120.200 0.203 0.000 2.106 82 E HA -0.150 4.200 4.350 0.001 0.000 0.192 82 E C 2.126 178.814 176.600 0.148 0.000 0.984 82 E CA 0.474 56.969 56.400 0.160 0.000 0.806 82 E CB -0.189 29.596 29.700 0.140 0.000 0.750 82 E HN 0.270 nan 8.360 nan 0.000 0.458 83 L N -0.106 121.228 121.223 0.185 0.000 1.988 83 L HA -0.087 4.254 4.340 0.001 0.000 0.207 83 L C 2.260 179.136 176.870 0.010 0.000 1.071 83 L CA 1.470 56.371 54.840 0.102 0.000 0.744 83 L CB -1.135 41.005 42.059 0.134 0.000 0.893 83 L HN 0.047 nan 8.230 nan 0.000 0.433 84 F N -0.215 119.808 119.950 0.121 0.000 2.202 84 F HA -0.199 4.328 4.527 0.001 0.000 0.301 84 F C 2.411 178.270 175.800 0.098 0.000 1.082 84 F CA 1.068 59.144 58.000 0.127 0.000 1.313 84 F CB -0.927 38.153 39.000 0.133 0.000 1.024 84 F HN 0.113 nan 8.300 nan 0.000 0.495 85 A N -0.732 122.217 122.820 0.216 0.000 2.131 85 A HA -0.062 4.259 4.320 0.001 0.000 0.220 85 A C 2.132 179.754 177.584 0.064 0.000 1.158 85 A CA 1.957 54.075 52.037 0.133 0.000 0.665 85 A CB -0.683 18.389 19.000 0.120 0.000 0.795 85 A HN 0.238 nan 8.150 nan 0.000 0.460 86 V N -1.817 118.115 119.914 0.029 0.000 2.996 86 V HA 0.216 4.337 4.120 0.001 0.000 0.235 86 V C 0.232 176.295 176.094 -0.051 0.000 1.205 86 V CA 1.004 63.290 62.300 -0.024 0.000 1.225 86 V CB 0.508 32.305 31.823 -0.043 0.000 0.995 86 V HN 0.551 nan 8.190 nan 0.000 0.484 87 E N 0.519 120.671 120.200 -0.081 0.000 2.428 87 E HA 0.273 4.623 4.350 0.001 0.000 0.307 87 E C -2.563 173.922 176.600 -0.191 0.000 0.902 87 E CA -1.149 55.192 56.400 -0.098 0.000 0.799 87 E CB 2.048 31.685 29.700 -0.105 0.000 1.351 87 E HN 0.081 nan 8.360 nan 0.000 0.392 88 P HA 0.113 nan 4.420 nan 0.000 0.241 88 P C 0.119 177.370 177.300 -0.082 0.000 1.191 88 P CA 0.095 63.037 63.100 -0.263 0.000 0.771 88 P CB 0.233 32.071 31.700 0.228 0.000 0.929 89 A N 0.048 122.836 122.820 -0.054 0.000 2.511 89 A HA 0.337 4.658 4.320 0.001 0.000 0.242 89 A C 1.261 178.882 177.584 0.061 0.000 1.069 89 A CA 1.098 53.124 52.037 -0.018 0.000 0.763 89 A CB -0.826 18.115 19.000 -0.099 0.000 1.001 89 A HN 0.191 nan 8.150 nan 0.000 0.498 90 T N 1.550 116.222 114.554 0.197 0.000 12.380 90 T HA -0.294 4.057 4.350 0.001 0.000 0.415 90 T C 1.862 176.740 174.700 0.296 0.000 1.471 90 T CA 2.286 64.592 62.100 0.344 0.000 2.420 90 T CB -1.834 67.274 68.868 0.399 0.000 2.818 90 T HN 0.956 nan 8.240 nan 0.000 0.798 91 S N 0.608 116.365 115.700 0.096 0.000 2.402 91 S HA -0.095 4.375 4.470 0.001 0.000 0.233 91 S C 1.728 176.441 174.600 0.188 0.000 1.030 91 S CA 1.683 59.870 58.200 -0.021 0.000 1.003 91 S CB -0.310 62.524 63.200 -0.610 0.000 0.813 91 S HN 0.600 nan 8.310 nan 0.000 0.477 92 I N 1.651 122.368 120.570 0.245 0.000 2.617 92 I HA -0.087 4.083 4.170 0.001 0.000 0.256 92 I C 1.920 178.240 176.117 0.338 0.000 1.167 92 I CA 1.223 62.785 61.300 0.436 0.000 1.469 92 I CB -0.520 37.684 38.000 0.340 0.000 1.098 92 I HN 0.145 nan 8.210 nan 0.000 0.436 93 T N 0.533 115.293 114.554 0.345 0.000 2.857 93 T HA -0.007 4.344 4.350 0.001 0.000 0.266 93 T C 1.966 176.926 174.700 0.433 0.000 1.048 93 T CA 1.631 63.944 62.100 0.355 0.000 1.139 93 T CB -0.320 68.788 68.868 0.400 0.000 0.874 93 T HN 0.284 nan 8.240 nan 0.000 0.455 94 I N 0.947 121.787 120.570 0.449 0.000 2.286 94 I HA -0.138 4.032 4.170 0.001 0.000 0.248 94 I C 2.384 178.659 176.117 0.263 0.000 1.115 94 I CA 0.924 62.438 61.300 0.356 0.000 1.392 94 I CB -0.316 37.837 38.000 0.256 0.000 1.065 94 I HN 0.088 nan 8.210 nan 0.000 0.418 95 V N 0.568 120.644 119.914 0.270 0.000 2.407 95 V HA -0.166 3.954 4.120 0.001 0.000 0.245 95 V C 2.639 178.812 176.094 0.132 0.000 1.041 95 V CA 1.610 64.028 62.300 0.197 0.000 1.040 95 V CB -0.856 31.108 31.823 0.235 0.000 0.671 95 V HN 0.449 nan 8.190 nan 0.000 0.455 96 A N 0.345 123.257 122.820 0.153 0.000 1.851 96 A HA -0.272 4.049 4.320 0.001 0.000 0.216 96 A C 2.412 180.033 177.584 0.060 0.000 1.195 96 A CA 2.804 54.896 52.037 0.091 0.000 0.622 96 A CB -1.281 17.772 19.000 0.089 0.000 0.831 96 A HN 0.481 nan 8.150 nan 0.000 0.444 97 T N 0.579 115.201 114.554 0.114 0.000 2.653 97 T HA -0.196 4.154 4.350 0.001 0.000 0.268 97 T C 2.126 176.813 174.700 -0.020 0.000 1.035 97 T CA 2.187 64.340 62.100 0.088 0.000 1.154 97 T CB -0.624 68.404 68.868 0.268 0.000 0.862 97 T HN 0.676 nan 8.240 nan 0.000 0.441 98 A N 0.865 123.697 122.820 0.020 0.000 2.019 98 A HA 0.085 4.406 4.320 0.001 0.000 0.219 98 A C 2.275 179.812 177.584 -0.079 0.000 1.164 98 A CA 0.887 52.903 52.037 -0.035 0.000 0.644 98 A CB -0.660 18.348 19.000 0.014 0.000 0.805 98 A HN 0.489 nan 8.150 nan 0.000 0.449 99 L N -0.656 120.527 121.223 -0.067 0.000 2.072 99 L HA -0.041 4.299 4.340 0.001 0.000 0.205 99 L C 2.468 179.235 176.870 -0.172 0.000 1.079 99 L CA 1.688 56.457 54.840 -0.119 0.000 0.752 99 L CB -1.101 40.904 42.059 -0.090 0.000 0.906 99 L HN 0.430 nan 8.230 nan 0.000 0.436 100 G N 0.731 109.449 108.800 -0.137 0.000 2.513 100 G HA2 -0.306 3.655 3.960 0.001 0.000 0.219 100 G HA3 -0.306 3.655 3.960 0.001 0.000 0.219 100 G C 1.537 176.311 174.900 -0.211 0.000 1.160 100 G CA 1.138 46.145 45.100 -0.155 0.000 0.767 100 G HN 0.434 nan 8.290 nan 0.000 0.571 101 L N -0.107 120.956 121.223 -0.267 0.000 2.275 101 L HA -0.036 4.304 4.340 0.001 0.000 0.215 101 L C 2.993 179.751 176.870 -0.186 0.000 1.119 101 L CA 0.216 54.889 54.840 -0.279 0.000 0.790 101 L CB -0.501 41.355 42.059 -0.338 0.000 0.919 101 L HN 0.126 nan 8.230 nan 0.000 0.443 102 M N 0.366 119.859 119.600 -0.179 0.000 2.082 102 M HA -0.137 4.343 4.480 0.001 0.000 0.258 102 M C -0.051 176.156 176.300 -0.155 0.000 1.071 102 M CA 2.267 57.472 55.300 -0.158 0.000 1.103 102 M CB -2.096 30.399 32.600 -0.173 0.000 1.307 102 M HN 0.060 nan 8.290 nan 0.000 0.409 103 P HA -0.043 nan 4.420 nan 0.000 0.223 103 P C 1.729 178.955 177.300 -0.124 0.000 1.151 103 P CA 0.815 63.816 63.100 -0.164 0.000 0.787 103 P CB -0.068 31.520 31.700 -0.187 0.000 0.788 104 V N 0.011 119.857 119.914 -0.113 0.000 2.229 104 V HA -0.235 3.885 4.120 0.001 0.000 0.243 104 V C 2.307 178.374 176.094 -0.045 0.000 1.042 104 V CA 1.540 63.804 62.300 -0.060 0.000 1.000 104 V CB -1.360 30.450 31.823 -0.022 0.000 0.637 104 V HN 0.008 nan 8.190 nan 0.000 0.446 105 I N -0.265 120.272 120.570 -0.055 0.000 2.285 105 I HA -0.351 3.819 4.170 0.001 0.000 0.254 105 I C 2.106 178.193 176.117 -0.049 0.000 1.093 105 I CA 1.871 63.143 61.300 -0.047 0.000 1.368 105 I CB -0.236 37.728 38.000 -0.060 0.000 1.054 105 I HN 0.299 nan 8.210 nan 0.000 0.435 106 L N -0.183 120.999 121.223 -0.068 0.000 2.585 106 L HA 0.066 4.407 4.340 0.001 0.000 0.226 106 L C 1.504 178.331 176.870 -0.072 0.000 1.113 106 L CA -0.499 54.295 54.840 -0.076 0.000 0.876 106 L CB -0.079 41.917 42.059 -0.104 0.000 1.072 106 L HN 0.473 nan 8.230 nan 0.000 0.468 107 C N -1.230 118.035 119.300 -0.059 0.000 2.560 107 C HA 0.148 4.608 4.460 0.001 0.000 0.334 107 C C 1.731 176.700 174.990 -0.035 0.000 1.404 107 C CA -0.269 58.718 59.018 -0.051 0.000 2.410 107 C CB 0.307 28.022 27.740 -0.042 0.000 2.268 107 C HN 0.548 nan 8.230 nan 0.000 0.673 108 D N -0.064 120.318 120.400 -0.030 0.000 2.340 108 D HA 0.051 4.691 4.640 0.001 0.000 0.220 108 D C 0.596 176.893 176.300 -0.006 0.000 1.039 108 D CA 0.478 54.466 54.000 -0.019 0.000 0.866 108 D CB -0.345 40.443 40.800 -0.021 0.000 0.913 108 D HN 0.527 nan 8.370 nan 0.000 0.523 109 S N 0.483 116.185 115.700 0.003 0.000 2.528 109 S HA 0.377 4.847 4.470 0.001 0.000 0.303 109 S C -1.946 172.669 174.600 0.025 0.000 1.123 109 S CA -1.544 56.666 58.200 0.017 0.000 1.138 109 S CB 1.300 64.518 63.200 0.029 0.000 0.984 109 S HN -0.250 nan 8.310 nan 0.000 0.474 110 P HA -0.124 nan 4.420 nan 0.000 0.218 110 P C 1.323 178.633 177.300 0.017 0.000 1.146 110 P CA 1.149 64.258 63.100 0.015 0.000 0.813 110 P CB 0.045 31.750 31.700 0.008 0.000 0.778 111 S N -1.383 114.328 115.700 0.018 0.000 2.395 111 S HA -0.051 4.419 4.470 0.001 0.000 0.225 111 S C 1.768 176.374 174.600 0.009 0.000 1.027 111 S CA 0.725 58.928 58.200 0.005 0.000 0.965 111 S CB -1.215 61.987 63.200 0.005 0.000 0.812 111 S HN -0.042 nan 8.310 nan 0.000 0.482 112 L N 2.332 123.601 121.223 0.077 0.000 1.994 112 L HA -0.052 4.289 4.340 0.001 0.000 0.208 112 L C 2.800 179.799 176.870 0.215 0.000 1.071 112 L CA 1.605 56.574 54.840 0.216 0.000 0.745 112 L CB -1.650 40.555 42.059 0.244 0.000 0.892 112 L HN 0.383 nan 8.230 nan 0.000 0.431 113 Q N -0.884 118.993 119.800 0.128 0.000 2.029 113 Q HA -0.275 4.066 4.340 0.001 0.000 0.209 113 Q C 2.165 178.212 176.000 0.078 0.000 0.999 113 Q CA 1.785 57.649 55.803 0.101 0.000 0.857 113 Q CB -0.359 28.410 28.738 0.052 0.000 0.926 113 Q HN 0.431 nan 8.270 nan 0.000 0.415 114 E N 1.316 121.533 120.200 0.029 0.000 2.058 114 E HA -0.225 4.125 4.350 0.001 0.000 0.194 114 E C 1.902 178.467 176.600 -0.057 0.000 0.997 114 E CA 1.354 57.751 56.400 -0.005 0.000 0.801 114 E CB -0.039 29.649 29.700 -0.020 0.000 0.746 114 E HN 0.236 nan 8.360 nan 0.000 0.450 115 K N -0.832 119.472 120.400 -0.159 0.000 2.002 115 K HA -0.142 4.178 4.320 0.001 0.000 0.209 115 K C 2.144 178.487 176.600 -0.429 0.000 1.048 115 K CA 1.654 57.695 56.287 -0.410 0.000 0.930 115 K CB -0.216 31.841 32.500 -0.739 0.000 0.714 115 K HN 0.042 nan 8.250 nan 0.000 0.438 116 F N 0.693 120.694 119.950 0.084 0.000 2.473 116 F HA 0.104 4.631 4.527 0.001 0.000 0.294 116 F C 1.736 177.684 175.800 0.246 0.000 1.103 116 F CA 0.368 58.453 58.000 0.142 0.000 1.442 116 F CB -0.071 38.993 39.000 0.108 0.000 1.097 116 F HN -0.069 nan 8.300 nan 0.000 0.547 117 L N 0.197 121.612 121.223 0.320 0.000 2.551 117 L HA -0.094 4.246 4.340 0.001 0.000 0.228 117 L C 2.340 179.416 176.870 0.343 0.000 1.153 117 L CA 0.484 55.539 54.840 0.357 0.000 0.851 117 L CB -0.511 41.663 42.059 0.192 0.000 0.959 117 L HN 0.047 nan 8.230 nan 0.000 0.451 118 K N 1.776 122.286 120.400 0.183 0.000 2.032 118 K HA -0.138 4.183 4.320 0.001 0.000 0.209 118 K C -0.661 175.946 176.600 0.012 0.000 1.048 118 K CA 1.620 57.948 56.287 0.069 0.000 0.927 118 K CB -1.271 31.230 32.500 0.002 0.000 0.712 118 K HN 0.121 nan 8.250 nan 0.000 0.441 119 P HA -0.033 nan 4.420 nan 0.000 0.226 119 P C 0.595 177.716 177.300 -0.297 0.000 1.153 119 P CA 1.030 63.962 63.100 -0.280 0.000 0.777 119 P CB -0.020 31.394 31.700 -0.476 0.000 0.794 120 F N 0.149 120.148 119.950 0.081 0.000 2.317 120 F HA 0.150 4.678 4.527 0.001 0.000 0.290 120 F C 2.177 178.007 175.800 0.049 0.000 1.075 120 F CA 0.310 58.359 58.000 0.082 0.000 1.380 120 F CB -1.036 38.019 39.000 0.092 0.000 1.093 120 F HN -0.229 nan 8.300 nan 0.000 0.524 121 I N -0.550 120.148 120.570 0.213 0.000 3.456 121 I HA -0.024 4.147 4.170 0.001 0.000 0.291 121 I C 1.671 177.820 176.117 0.053 0.000 1.307 121 I CA 0.968 62.334 61.300 0.110 0.000 1.333 121 I CB -0.518 37.539 38.000 0.095 0.000 1.032 121 I HN 0.178 nan 8.210 nan 0.000 0.506 122 S N 0.540 116.261 115.700 0.035 0.000 2.427 122 S HA 0.337 4.807 4.470 0.001 0.000 0.224 122 S C 1.723 176.322 174.600 -0.000 0.000 1.047 122 S CA 0.557 58.761 58.200 0.005 0.000 0.953 122 S CB 0.095 63.286 63.200 -0.015 0.000 0.824 122 S HN 0.766 nan 8.310 nan 0.000 0.502 123 G N 1.491 110.293 108.800 0.003 0.000 2.163 123 G HA2 -0.129 3.831 3.960 0.001 0.000 0.213 123 G HA3 -0.129 3.831 3.960 0.001 0.000 0.213 123 G C -0.295 174.599 174.900 -0.011 0.000 0.991 123 G CA 0.068 45.164 45.100 -0.006 0.000 0.653 123 G HN 0.863 nan 8.290 nan 0.000 0.518 124 E N -0.679 119.515 120.200 -0.009 0.000 2.416 124 E HA 0.688 5.038 4.350 0.001 0.000 0.273 124 E C 0.721 177.322 176.600 0.001 0.000 0.935 124 E CA -0.683 55.712 56.400 -0.009 0.000 0.784 124 E CB 1.801 31.491 29.700 -0.016 0.000 1.301 124 E HN 1.713 nan 8.360 nan 0.000 0.454 125 G N 1.156 109.959 108.800 0.005 0.000 2.645 125 G HA2 -0.275 3.685 3.960 0.001 0.000 0.239 125 G HA3 -0.275 3.685 3.960 0.001 0.000 0.239 125 G C -0.574 174.384 174.900 0.096 0.000 1.331 125 G CA 0.214 45.328 45.100 0.024 0.000 0.890 125 G HN 0.593 nan 8.290 nan 0.000 0.572 126 E N 1.375 121.678 120.200 0.172 0.000 4.052 126 E HA 0.369 4.719 4.350 0.001 0.000 0.219 126 E C -2.416 174.532 176.600 0.580 0.000 1.166 126 E CA -1.138 55.522 56.400 0.434 0.000 1.338 126 E CB 1.573 31.357 29.700 0.141 0.000 1.212 126 E HN 0.493 nan 8.360 nan 0.000 0.432 127 P HA 0.192 nan 4.420 nan 0.000 0.279 127 P C -0.566 177.054 177.300 0.533 0.000 1.239 127 P CA -0.214 63.019 63.100 0.223 0.000 0.789 127 P CB 1.360 32.867 31.700 -0.321 0.000 0.933 128 L N 1.606 123.124 121.223 0.491 0.000 2.436 128 L HA 0.682 5.023 4.340 0.001 0.000 0.268 128 L C 0.004 177.138 176.870 0.439 0.000 0.974 128 L CA -0.789 54.287 54.840 0.393 0.000 0.826 128 L CB 2.204 44.291 42.059 0.045 0.000 1.291 128 L HN 0.413 nan 8.230 nan 0.000 0.406 129 A N 1.976 124.970 122.820 0.289 0.000 2.309 129 A HA 0.915 5.236 4.320 0.001 0.000 0.317 129 A C -0.670 176.938 177.584 0.040 0.000 1.134 129 A CA -0.586 51.512 52.037 0.102 0.000 0.866 129 A CB 2.027 20.916 19.000 -0.185 0.000 1.329 129 A HN 0.495 nan 8.150 nan 0.000 0.477 130 S N -0.502 115.199 115.700 0.002 0.000 2.605 130 S HA 0.411 4.882 4.470 0.001 0.000 0.279 130 S C -1.898 172.686 174.600 -0.026 0.000 1.166 130 S CA -0.467 57.734 58.200 0.002 0.000 0.975 130 S CB 0.955 64.173 63.200 0.030 0.000 1.111 130 S HN 1.180 nan 8.310 nan 0.000 0.465 131 L N 6.244 127.441 121.223 -0.044 0.000 2.282 131 L HA 0.574 4.914 4.340 0.001 0.000 0.287 131 L C -0.382 176.511 176.870 0.037 0.000 1.075 131 L CA 0.136 54.936 54.840 -0.067 0.000 0.839 131 L CB 0.052 41.984 42.059 -0.213 0.000 1.219 131 L HN 0.761 nan 8.230 nan 0.000 0.434 132 M N 5.300 124.928 119.600 0.046 0.000 2.557 132 M HA 0.118 4.598 4.480 0.001 0.000 0.328 132 M C 0.751 177.107 176.300 0.092 0.000 1.423 132 M CA 0.148 55.496 55.300 0.080 0.000 1.418 132 M CB 0.025 32.680 32.600 0.092 0.000 1.381 132 M HN 0.639 nan 8.290 nan 0.000 0.467 133 H N 0.192 119.279 119.070 0.029 0.000 2.481 133 H HA 0.247 4.803 4.556 0.001 0.000 0.291 133 H C 0.119 175.389 175.328 -0.096 0.000 1.009 133 H CA 0.242 56.258 56.048 -0.055 0.000 1.282 133 H CB 0.874 30.628 29.762 -0.014 0.000 1.457 133 H HN 0.433 nan 8.280 nan 0.000 0.525 134 S N 1.741 117.456 115.700 0.025 0.000 2.565 134 S HA 0.150 4.620 4.470 0.001 0.000 0.276 134 S C -0.109 174.493 174.600 0.004 0.000 1.326 134 S CA -0.334 57.885 58.200 0.032 0.000 1.045 134 S CB 1.292 64.616 63.200 0.206 0.000 0.918 134 S HN 0.354 nan 8.310 nan 0.000 0.505 135 E N 1.916 122.116 120.200 -0.001 0.000 2.378 135 E HA 0.276 4.626 4.350 0.001 0.000 0.265 135 E C -2.269 174.298 176.600 -0.056 0.000 0.932 135 E CA -2.292 54.082 56.400 -0.043 0.000 0.795 135 E CB 0.609 30.280 29.700 -0.049 0.000 1.296 135 E HN 0.152 nan 8.360 nan 0.000 0.438 136 P HA -0.120 nan 4.420 nan 0.000 0.218 136 P C 0.439 177.703 177.300 -0.060 0.000 1.148 136 P CA 1.367 64.347 63.100 -0.201 0.000 0.822 136 P CB 0.139 31.711 31.700 -0.215 0.000 0.784 137 N N -1.306 117.383 118.700 -0.019 0.000 2.336 137 N HA 0.188 4.929 4.740 0.001 0.000 0.189 137 N C 0.655 176.187 175.510 0.036 0.000 1.113 137 N CA 0.233 53.289 53.050 0.011 0.000 0.858 137 N CB 0.242 38.736 38.487 0.012 0.000 0.970 137 N HN 0.100 nan 8.380 nan 0.000 0.471 138 G N 0.542 109.372 108.800 0.051 0.000 2.756 138 G HA2 -0.231 3.730 3.960 0.001 0.000 0.678 138 G HA3 -0.231 3.730 3.960 0.001 0.000 0.678 138 G C 0.216 175.143 174.900 0.045 0.000 1.349 138 G CA -0.062 45.077 45.100 0.065 0.000 0.847 138 G HN 0.185 nan 8.290 nan 0.000 0.548 139 T N -3.055 111.525 114.554 0.042 0.000 3.186 139 T HA 0.590 4.940 4.350 0.001 0.000 0.292 139 T C 2.093 176.892 174.700 0.165 0.000 0.915 139 T CA 1.295 63.430 62.100 0.059 0.000 0.902 139 T CB 0.550 69.366 68.868 -0.087 0.000 1.192 139 T HN 2.036 nan 8.240 nan 0.000 0.563 140 A N 2.687 125.575 122.820 0.114 0.000 2.024 140 A HA -0.052 4.269 4.320 0.001 0.000 0.220 140 A C 1.721 179.421 177.584 0.194 0.000 1.164 140 A CA 1.589 53.703 52.037 0.129 0.000 0.643 140 A CB -0.688 18.346 19.000 0.058 0.000 0.806 140 A HN 0.606 nan 8.150 nan 0.000 0.451 141 N N -0.769 118.045 118.700 0.190 0.000 2.203 141 N HA 0.033 4.774 4.740 0.001 0.000 0.207 141 N C 1.102 176.722 175.510 0.182 0.000 1.130 141 N CA 0.222 53.361 53.050 0.149 0.000 0.861 141 N CB -0.009 38.528 38.487 0.083 0.000 1.005 141 N HN 0.804 nan 8.380 nan 0.000 0.507 142 W N 0.952 122.272 121.300 0.034 0.000 2.296 142 W HA -0.178 4.483 4.660 0.001 0.000 0.282 142 W C -0.080 176.466 176.519 0.044 0.000 1.207 142 W CA 0.728 58.099 57.345 0.043 0.000 1.183 142 W CB -0.820 28.688 29.460 0.080 0.000 1.135 142 W HN 0.142 nan 8.180 nan 0.000 0.557 143 L N 0.796 121.777 121.223 -0.403 0.000 2.808 143 L HA 0.209 4.550 4.340 0.001 0.000 0.246 143 L C 1.350 178.086 176.870 -0.224 0.000 1.153 143 L CA -0.136 54.405 54.840 -0.498 0.000 0.956 143 L CB -0.385 41.245 42.059 -0.715 0.000 1.270 143 L HN -0.142 nan 8.230 nan 0.000 0.528 144 Q N 2.637 122.371 119.800 -0.111 0.000 2.271 144 Q HA 0.019 4.359 4.340 0.001 0.000 0.273 144 Q C -0.116 175.853 176.000 -0.051 0.000 1.051 144 Q CA 0.206 55.972 55.803 -0.060 0.000 0.901 144 Q CB 0.729 29.457 28.738 -0.018 0.000 1.174 144 Q HN 0.114 nan 8.270 nan 0.000 0.385 145 K N 2.262 122.632 120.400 -0.051 0.000 2.416 145 K HA 0.106 4.426 4.320 0.001 0.000 0.283 145 K C 0.553 177.141 176.600 -0.021 0.000 1.037 145 K CA 1.113 57.378 56.287 -0.037 0.000 0.995 145 K CB 0.149 32.628 32.500 -0.035 0.000 0.938 145 K HN 0.934 nan 8.250 nan 0.000 0.475 146 G N 2.233 111.025 108.800 -0.013 0.000 2.211 146 G HA2 -0.170 3.791 3.960 0.001 0.000 0.201 146 G HA3 -0.170 3.791 3.960 0.001 0.000 0.201 146 G C 0.239 175.141 174.900 0.002 0.000 0.997 146 G CA -0.334 44.763 45.100 -0.005 0.000 0.652 146 G HN 0.899 nan 8.290 nan 0.000 0.500 147 G N -0.284 108.518 108.800 0.004 0.000 2.552 147 G HA2 0.662 4.622 3.960 0.001 0.000 0.324 147 G HA3 0.662 4.622 3.960 0.001 0.000 0.324 147 G C -0.888 174.026 174.900 0.024 0.000 1.217 147 G CA -0.652 44.458 45.100 0.015 0.000 0.989 147 G HN -0.023 nan 8.290 nan 0.000 0.490 148 P HA 0.005 nan 4.420 nan 0.000 0.222 148 P C 1.472 178.802 177.300 0.050 0.000 1.142 148 P CA 1.572 64.694 63.100 0.037 0.000 0.788 148 P CB -0.077 31.646 31.700 0.038 0.000 0.767 149 G N -0.567 108.270 108.800 0.062 0.000 2.649 149 G HA2 -0.295 3.666 3.960 0.001 0.000 0.281 149 G HA3 -0.295 3.666 3.960 0.001 0.000 0.281 149 G C -0.230 174.739 174.900 0.116 0.000 1.325 149 G CA -0.528 44.628 45.100 0.094 0.000 0.916 149 G HN 0.271 nan 8.290 nan 0.000 0.562 150 L N 0.257 121.571 121.223 0.151 0.000 2.483 150 L HA 0.105 4.446 4.340 0.001 0.000 0.275 150 L C 1.567 178.473 176.870 0.059 0.000 1.220 150 L CA 0.147 55.047 54.840 0.099 0.000 0.833 150 L CB 0.502 42.615 42.059 0.090 0.000 1.102 150 L HN 0.580 nan 8.230 nan 0.000 0.490 151 Q N 0.195 120.015 119.800 0.033 0.000 2.247 151 Q HA 0.148 4.489 4.340 0.001 0.000 0.211 151 Q C -0.175 175.846 176.000 0.036 0.000 0.861 151 Q CA 0.172 55.995 55.803 0.033 0.000 0.949 151 Q CB 0.819 29.572 28.738 0.026 0.000 1.115 151 Q HN 0.581 nan 8.270 nan 0.000 0.507 152 T N 2.630 117.200 114.554 0.028 0.000 2.738 152 T HA 0.325 4.676 4.350 0.001 0.000 0.298 152 T C 0.000 174.716 174.700 0.027 0.000 0.962 152 T CA -0.093 62.032 62.100 0.042 0.000 0.972 152 T CB 0.775 69.673 68.868 0.051 0.000 0.928 152 T HN 0.135 nan 8.240 nan 0.000 0.474 153 T N 0.939 115.516 114.554 0.039 0.000 2.918 153 T HA 0.839 5.190 4.350 0.001 0.000 0.286 153 T C -0.417 174.314 174.700 0.051 0.000 1.026 153 T CA -1.064 61.064 62.100 0.048 0.000 1.031 153 T CB 1.912 70.816 68.868 0.061 0.000 1.046 153 T HN 0.563 nan 8.240 nan 0.000 0.479 154 A N 2.484 125.361 122.820 0.094 0.000 2.371 154 A HA 0.811 5.131 4.320 0.001 0.000 0.311 154 A C -0.175 177.605 177.584 0.328 0.000 1.068 154 A CA -1.262 50.891 52.037 0.194 0.000 0.744 154 A CB 1.237 20.330 19.000 0.154 0.000 1.239 154 A HN 1.012 nan 8.150 nan 0.000 0.435 155 R N 0.913 121.583 120.500 0.282 0.000 2.740 155 R HA 0.735 5.076 4.340 0.001 0.000 0.282 155 R C -0.942 175.304 176.300 -0.089 0.000 0.969 155 R CA -0.947 55.229 56.100 0.127 0.000 0.918 155 R CB 1.470 31.788 30.300 0.031 0.000 1.175 155 R HN 0.361 nan 8.270 nan 0.000 0.464 156 K N 1.895 121.987 120.400 -0.514 0.000 2.262 156 K HA 0.218 4.538 4.320 0.001 0.000 0.282 156 K C -1.177 175.180 176.600 -0.406 0.000 1.066 156 K CA -0.502 55.256 56.287 -0.882 0.000 0.901 156 K CB 1.247 32.947 32.500 -1.333 0.000 1.089 156 K HN 0.523 nan 8.250 nan 0.000 0.476 157 V N 5.490 125.242 119.914 -0.270 0.000 2.250 157 V HA 0.536 4.657 4.120 0.001 0.000 0.268 157 V C 0.899 176.936 176.094 -0.095 0.000 1.043 157 V CA 0.172 62.401 62.300 -0.118 0.000 0.814 157 V CB -0.121 31.699 31.823 -0.004 0.000 1.072 157 V HN 1.049 nan 8.190 nan 0.000 0.451 158 G N 5.055 113.771 108.800 -0.140 0.000 2.728 158 G HA2 -0.260 3.701 3.960 0.001 0.000 0.269 158 G HA3 -0.260 3.701 3.960 0.001 0.000 0.269 158 G C 0.383 175.182 174.900 -0.169 0.000 1.334 158 G CA 0.357 45.385 45.100 -0.120 0.000 0.974 158 G HN 1.008 nan 8.290 nan 0.000 0.550 159 N N 1.888 120.523 118.700 -0.108 0.000 2.351 159 N HA 0.358 5.099 4.740 0.001 0.000 0.254 159 N C 0.084 175.610 175.510 0.028 0.000 1.241 159 N CA 0.646 53.646 53.050 -0.083 0.000 0.883 159 N CB 0.953 39.419 38.487 -0.034 0.000 1.202 159 N HN 0.792 nan 8.380 nan 0.000 0.512 160 E N -0.797 119.406 120.200 0.005 0.000 2.431 160 E HA 0.529 4.880 4.350 0.001 0.000 0.268 160 E C -1.437 175.180 176.600 0.029 0.000 0.953 160 E CA -0.756 55.726 56.400 0.137 0.000 0.810 160 E CB 1.461 31.289 29.700 0.214 0.000 1.369 160 E HN 0.074 nan 8.360 nan 0.000 0.440 161 W N 0.385 121.734 121.300 0.081 0.000 2.819 161 W HA 0.509 5.170 4.660 0.001 0.000 0.337 161 W C -1.214 175.264 176.519 -0.067 0.000 1.077 161 W CA -0.529 56.831 57.345 0.025 0.000 1.226 161 W CB 1.621 31.099 29.460 0.030 0.000 1.419 161 W HN 0.129 nan 8.180 nan 0.000 0.502 162 V N 4.411 124.383 119.914 0.097 0.000 2.417 162 V HA 0.470 4.591 4.120 0.001 0.000 0.291 162 V C -0.197 175.922 176.094 0.041 0.000 1.024 162 V CA -1.031 61.215 62.300 -0.090 0.000 0.861 162 V CB 1.161 32.838 31.823 -0.244 0.000 0.985 162 V HN 0.374 nan 8.190 nan 0.000 0.436 163 I N 3.278 123.861 120.570 0.021 0.000 2.336 163 I HA 0.475 4.645 4.170 0.001 0.000 0.292 163 I C 0.247 176.397 176.117 0.056 0.000 0.991 163 I CA 0.280 61.564 61.300 -0.027 0.000 1.227 163 I CB 1.661 39.480 38.000 -0.301 0.000 1.366 163 I HN 0.589 nan 8.210 nan 0.000 0.466 164 S N 3.543 119.283 115.700 0.066 0.000 2.521 164 S HA 0.926 5.397 4.470 0.001 0.000 0.295 164 S C -0.113 174.555 174.600 0.113 0.000 1.098 164 S CA -0.595 57.670 58.200 0.108 0.000 0.999 164 S CB 2.043 65.288 63.200 0.075 0.000 1.034 164 S HN 1.028 nan 8.310 nan 0.000 0.483 165 G N 2.116 111.001 108.800 0.141 0.000 2.326 165 G HA2 0.182 4.143 3.960 0.001 0.000 0.413 165 G HA3 0.182 4.143 3.960 0.001 0.000 0.413 165 G C -1.972 172.997 174.900 0.115 0.000 1.444 165 G CA -0.944 44.224 45.100 0.113 0.000 1.002 165 G HN 0.557 nan 8.290 nan 0.000 0.649 166 E N 0.117 120.346 120.200 0.049 0.000 2.212 166 E HA 0.671 5.021 4.350 0.001 0.000 0.270 166 E C -0.543 176.059 176.600 0.005 0.000 0.956 166 E CA -0.966 55.430 56.400 -0.008 0.000 0.825 166 E CB 1.848 31.576 29.700 0.045 0.000 1.167 166 E HN 0.249 nan 8.360 nan 0.000 0.400 167 K N 1.532 121.904 120.400 -0.046 0.000 2.435 167 K HA 0.572 4.893 4.320 0.001 0.000 0.251 167 K C -1.127 175.410 176.600 -0.105 0.000 0.954 167 K CA -0.744 55.509 56.287 -0.057 0.000 0.820 167 K CB 2.080 34.557 32.500 -0.039 0.000 1.292 167 K HN 0.421 nan 8.250 nan 0.000 0.436 168 L N 1.615 122.727 121.223 -0.186 0.000 2.472 168 L HA 0.365 4.706 4.340 0.001 0.000 0.260 168 L C -0.709 176.010 176.870 -0.252 0.000 0.963 168 L CA -0.157 54.425 54.840 -0.430 0.000 0.829 168 L CB 1.362 42.938 42.059 -0.804 0.000 1.348 168 L HN 0.927 nan 8.230 nan 0.000 0.408 169 W N 0.113 121.358 121.300 -0.092 0.000 0.780 169 W HA -0.200 4.460 4.660 0.001 0.000 0.222 169 W C -1.825 174.667 176.519 -0.045 0.000 0.936 169 W CA -0.388 56.920 57.345 -0.063 0.000 0.349 169 W CB -2.130 27.301 29.460 -0.048 0.000 1.933 169 W HN 0.333 nan 8.180 nan 0.000 1.182 170 P HA 0.216 nan 4.420 nan 0.000 0.266 170 P C 0.262 177.590 177.300 0.047 0.000 1.215 170 P CA 0.773 63.936 63.100 0.105 0.000 0.763 170 P CB 1.177 32.922 31.700 0.075 0.000 0.806 171 S N 3.471 119.197 115.700 0.044 0.000 2.562 171 S HA 0.077 4.548 4.470 0.001 0.000 0.281 171 S C 0.908 175.467 174.600 -0.069 0.000 1.333 171 S CA 0.238 58.421 58.200 -0.030 0.000 1.052 171 S CB -0.390 62.814 63.200 0.007 0.000 0.884 171 S HN 0.520 nan 8.310 nan 0.000 0.506 172 N N 0.264 118.850 118.700 -0.190 0.000 2.984 172 N HA -0.174 4.566 4.740 0.001 0.000 0.227 172 N C 1.172 176.631 175.510 -0.086 0.000 0.903 172 N CA 1.319 54.255 53.050 -0.190 0.000 0.995 172 N CB -1.831 36.606 38.487 -0.084 0.000 1.065 172 N HN 0.638 nan 8.380 nan 0.000 0.585 173 S N -1.340 114.333 115.700 -0.046 0.000 2.423 173 S HA 0.077 4.547 4.470 0.001 0.000 0.231 173 S C 1.568 176.231 174.600 0.105 0.000 1.014 173 S CA 1.151 59.367 58.200 0.028 0.000 0.965 173 S CB -0.117 63.088 63.200 0.008 0.000 0.785 173 S HN 0.501 nan 8.310 nan 0.000 0.495 174 G N 0.305 109.181 108.800 0.126 0.000 3.805 174 G HA2 0.547 4.508 3.960 0.001 0.000 0.290 174 G HA3 0.547 4.508 3.960 0.001 0.000 0.290 174 G C 0.740 175.791 174.900 0.252 0.000 1.077 174 G CA -0.034 45.232 45.100 0.276 0.000 0.852 174 G HN 0.975 nan 8.290 nan 0.000 0.531 175 G N -0.416 108.447 108.800 0.105 0.000 2.682 175 G HA2 -0.328 3.632 3.960 0.001 0.000 0.256 175 G HA3 -0.328 3.632 3.960 0.001 0.000 0.256 175 G C 0.733 175.642 174.900 0.014 0.000 1.333 175 G CA 0.234 45.334 45.100 0.000 0.000 0.904 175 G HN 0.352 nan 8.290 nan 0.000 0.569 176 W N 0.085 121.465 121.300 0.133 0.000 2.595 176 W HA 0.236 4.896 4.660 0.001 0.000 0.257 176 W C 2.055 178.554 176.519 -0.034 0.000 1.267 176 W CA 1.078 58.429 57.345 0.012 0.000 1.300 176 W CB 0.068 29.458 29.460 -0.117 0.000 1.120 176 W HN 0.693 nan 8.180 nan 0.000 0.618 177 D N -4.188 116.321 120.400 0.182 0.000 2.525 177 D HA -0.055 4.585 4.640 0.001 0.000 0.231 177 D C 0.387 176.772 176.300 0.141 0.000 1.216 177 D CA -0.470 53.589 54.000 0.098 0.000 0.813 177 D CB -0.803 40.080 40.800 0.139 0.000 1.108 177 D HN 0.075 nan 8.370 nan 0.000 0.524 178 Y N -0.127 120.270 120.300 0.161 0.000 4.936 178 Y HA -0.225 4.325 4.550 0.001 0.000 0.260 178 Y C 1.063 177.091 175.900 0.212 0.000 0.928 178 Y CA 0.348 58.544 58.100 0.160 0.000 1.869 178 Y CB -2.204 36.323 38.460 0.113 0.000 1.344 178 Y HN 0.109 nan 8.280 nan 0.000 0.521 179 K N 1.032 121.609 120.400 0.296 0.000 2.525 179 K HA 0.418 4.739 4.320 0.001 0.000 0.192 179 K C 1.230 177.884 176.600 0.090 0.000 1.029 179 K CA 0.846 57.240 56.287 0.178 0.000 1.029 179 K CB -0.052 32.527 32.500 0.131 0.000 0.814 179 K HN 0.602 nan 8.250 nan 0.000 0.503 180 G N -0.716 108.192 108.800 0.180 0.000 2.555 180 G HA2 0.136 4.097 3.960 0.001 0.000 0.686 180 G HA3 0.136 4.097 3.960 0.001 0.000 0.686 180 G C -1.202 173.778 174.900 0.133 0.000 1.275 180 G CA -0.754 44.423 45.100 0.128 0.000 0.871 180 G HN 0.236 nan 8.290 nan 0.000 0.603 181 A N -0.415 122.483 122.820 0.129 0.000 2.312 181 A HA 0.725 5.046 4.320 0.001 0.000 0.326 181 A C 1.017 178.699 177.584 0.164 0.000 1.172 181 A CA 0.699 52.813 52.037 0.128 0.000 0.821 181 A CB 0.768 19.834 19.000 0.109 0.000 1.166 181 A HN 0.862 nan 8.150 nan 0.000 0.493 182 D N -0.173 120.342 120.400 0.192 0.000 2.200 182 D HA -0.110 4.530 4.640 0.001 0.000 0.192 182 D C 0.330 176.803 176.300 0.288 0.000 1.008 182 D CA 2.100 56.220 54.000 0.200 0.000 0.872 182 D CB -0.125 40.738 40.800 0.106 0.000 0.923 182 D HN 0.335 nan 8.370 nan 0.000 0.447 183 L N -1.517 119.928 121.223 0.370 0.000 2.434 183 L HA 0.682 5.022 4.340 0.001 0.000 0.260 183 L C -1.939 175.005 176.870 0.122 0.000 0.983 183 L CA -0.976 54.021 54.840 0.261 0.000 0.820 183 L CB 2.158 44.426 42.059 0.348 0.000 1.361 183 L HN -0.094 nan 8.230 nan 0.000 0.410 184 A N 2.986 125.825 122.820 0.032 0.000 2.480 184 A HA 0.588 4.908 4.320 0.001 0.000 0.289 184 A C -1.303 176.249 177.584 -0.054 0.000 1.044 184 A CA -0.442 51.603 52.037 0.012 0.000 0.761 184 A CB 0.871 19.915 19.000 0.073 0.000 1.289 184 A HN 0.679 nan 8.150 nan 0.000 0.401 185 C N 3.179 122.429 119.300 -0.083 0.000 2.168 185 C HA 0.449 4.909 4.460 0.001 0.000 0.333 185 C C 0.635 175.576 174.990 -0.082 0.000 1.106 185 C CA -0.586 58.358 59.018 -0.124 0.000 1.574 185 C CB -0.866 26.783 27.740 -0.151 0.000 2.055 185 C HN 0.574 nan 8.230 nan 0.000 0.473 186 V N 5.161 125.022 119.914 -0.089 0.000 2.415 186 V HA 0.098 4.218 4.120 0.001 0.000 0.267 186 V C 0.444 176.478 176.094 -0.100 0.000 1.042 186 V CA 0.097 62.349 62.300 -0.080 0.000 1.000 186 V CB 0.298 32.025 31.823 -0.161 0.000 1.015 186 V HN 0.634 nan 8.190 nan 0.000 0.478 187 V N 5.304 125.188 119.914 -0.050 0.000 2.461 187 V HA 0.295 4.415 4.120 0.001 0.000 0.275 187 V C 0.284 176.345 176.094 -0.056 0.000 1.047 187 V CA -0.162 62.122 62.300 -0.027 0.000 0.955 187 V CB 0.755 32.628 31.823 0.083 0.000 0.988 187 V HN 1.032 nan 8.190 nan 0.000 0.471 188 C N 4.654 123.929 119.300 -0.042 0.000 2.779 188 C HA 0.661 5.121 4.460 0.001 0.000 0.314 188 C C 0.194 175.205 174.990 0.034 0.000 1.231 188 C CA -1.140 57.861 59.018 -0.029 0.000 1.652 188 C CB 1.826 29.520 27.740 -0.077 0.000 2.198 188 C HN 0.931 nan 8.230 nan 0.000 0.483 189 R N 0.766 121.299 120.500 0.055 0.000 2.312 189 R HA 0.610 4.950 4.340 0.001 0.000 0.311 189 R C -1.174 175.169 176.300 0.073 0.000 1.004 189 R CA -0.249 55.898 56.100 0.078 0.000 0.902 189 R CB 0.849 31.202 30.300 0.089 0.000 1.073 189 R HN 0.653 nan 8.270 nan 0.000 0.457 190 V N 3.516 123.482 119.914 0.087 0.000 2.439 190 V HA 0.144 4.265 4.120 0.001 0.000 0.271 190 V C 0.062 176.228 176.094 0.121 0.000 1.040 190 V CA 0.190 62.579 62.300 0.148 0.000 1.002 190 V CB 1.056 32.993 31.823 0.192 0.000 1.000 190 V HN 0.706 nan 8.190 nan 0.000 0.477 191 S N 3.074 118.847 115.700 0.121 0.000 2.779 191 S HA 0.276 4.747 4.470 0.001 0.000 0.293 191 S C 0.731 175.378 174.600 0.078 0.000 1.150 191 S CA -0.695 57.556 58.200 0.085 0.000 1.057 191 S CB 1.179 64.419 63.200 0.066 0.000 1.021 191 S HN 0.827 nan 8.310 nan 0.000 0.485 192 D N 2.227 122.662 120.400 0.059 0.000 2.116 192 D HA -0.111 4.529 4.640 0.001 0.000 0.193 192 D C 0.161 176.477 176.300 0.026 0.000 0.998 192 D CA 1.433 55.452 54.000 0.031 0.000 0.836 192 D CB 0.187 40.996 40.800 0.016 0.000 0.951 192 D HN 0.549 nan 8.370 nan 0.000 0.449 193 D N -0.760 119.657 120.400 0.028 0.000 2.441 193 D HA 0.127 4.767 4.640 0.001 0.000 0.231 193 D C -1.887 174.433 176.300 0.032 0.000 1.073 193 D CA -2.093 51.923 54.000 0.026 0.000 0.850 193 D CB 1.779 42.590 40.800 0.020 0.000 1.062 193 D HN -0.044 nan 8.370 nan 0.000 0.524 194 P HA -0.080 nan 4.420 nan 0.000 0.239 194 P C 0.889 178.207 177.300 0.031 0.000 1.184 194 P CA 0.507 63.630 63.100 0.038 0.000 0.760 194 P CB 0.212 31.937 31.700 0.041 0.000 0.884 195 S N -2.018 113.698 115.700 0.026 0.000 2.503 195 S HA 0.081 4.551 4.470 0.001 0.000 0.215 195 S C 0.944 175.557 174.600 0.020 0.000 1.003 195 S CA -0.198 58.015 58.200 0.022 0.000 0.910 195 S CB -0.388 62.823 63.200 0.019 0.000 0.790 195 S HN -0.019 nan 8.310 nan 0.000 0.514 196 K N 3.663 124.076 120.400 0.022 0.000 2.322 196 K HA 0.347 4.667 4.320 0.001 0.000 0.283 196 K C -2.350 174.264 176.600 0.023 0.000 1.042 196 K CA -2.201 54.098 56.287 0.021 0.000 0.958 196 K CB 0.507 33.020 32.500 0.021 0.000 0.984 196 K HN 0.185 nan 8.250 nan 0.000 0.473 197 P HA -0.123 nan 4.420 nan 0.000 0.269 197 P C -0.901 176.413 177.300 0.023 0.000 1.217 197 P CA -0.079 63.034 63.100 0.021 0.000 0.783 197 P CB 0.516 32.226 31.700 0.017 0.000 0.898 198 Q N 0.803 120.619 119.800 0.025 0.000 2.386 198 Q HA -0.048 4.292 4.340 0.001 0.000 0.282 198 Q C 0.113 176.124 176.000 0.018 0.000 1.050 198 Q CA -0.021 55.797 55.803 0.025 0.000 0.918 198 Q CB 0.200 28.954 28.738 0.027 0.000 1.266 198 Q HN 0.330 nan 8.270 nan 0.000 0.423 199 D N 4.352 124.762 120.400 0.016 0.000 2.363 199 D HA 0.068 4.708 4.640 0.001 0.000 0.263 199 D C -1.933 174.371 176.300 0.006 0.000 1.258 199 D CA -1.840 52.167 54.000 0.011 0.000 0.907 199 D CB 1.210 42.017 40.800 0.012 0.000 1.107 199 D HN 0.383 nan 8.370 nan 0.000 0.495 200 P HA 0.016 nan 4.420 nan 0.000 0.242 200 P C 0.282 177.580 177.300 -0.003 0.000 1.198 200 P CA 0.455 63.556 63.100 0.001 0.000 0.756 200 P CB 0.293 31.994 31.700 0.002 0.000 0.911 201 N N -1.946 116.753 118.700 -0.002 0.000 2.193 201 N HA 0.060 4.801 4.740 0.001 0.000 0.210 201 N C -0.294 175.213 175.510 -0.005 0.000 1.215 201 N CA 0.105 53.153 53.050 -0.003 0.000 0.901 201 N CB 0.904 39.390 38.487 -0.001 0.000 1.060 201 N HN 0.000 nan 8.380 nan 0.000 0.508 202 V N 2.067 121.979 119.914 -0.004 0.000 2.407 202 V HA 0.155 4.275 4.120 0.001 0.000 0.278 202 V C -0.378 175.705 176.094 -0.018 0.000 1.037 202 V CA -0.648 61.648 62.300 -0.007 0.000 0.900 202 V CB 1.135 32.959 31.823 0.002 0.000 0.983 202 V HN 0.060 nan 8.190 nan 0.000 0.459 203 D N 8.392 128.776 120.400 -0.025 0.000 2.662 203 D HA -0.011 4.629 4.640 0.001 0.000 0.237 203 D C -1.573 174.695 176.300 -0.053 0.000 1.154 203 D CA -0.633 53.340 54.000 -0.044 0.000 0.861 203 D CB 1.725 42.499 40.800 -0.044 0.000 1.146 203 D HN 0.428 nan 8.370 nan 0.000 0.518 204 P HA -0.109 nan 4.420 nan 0.000 0.220 204 P C 0.931 178.157 177.300 -0.124 0.000 1.148 204 P CA 1.103 64.149 63.100 -0.089 0.000 0.803 204 P CB 0.264 31.892 31.700 -0.120 0.000 0.782 205 A N -0.144 122.579 122.820 -0.163 0.000 1.930 205 A HA -0.174 4.146 4.320 0.001 0.000 0.217 205 A C 2.234 179.771 177.584 -0.079 0.000 1.175 205 A CA 2.287 54.221 52.037 -0.172 0.000 0.627 205 A CB -2.029 16.866 19.000 -0.175 0.000 0.815 205 A HN 0.336 nan 8.150 nan 0.000 0.443 206 T N -2.858 111.665 114.554 -0.052 0.000 3.025 206 T HA -0.099 4.252 4.350 0.001 0.000 0.270 206 T C 1.229 175.930 174.700 0.002 0.000 1.126 206 T CA 1.430 63.518 62.100 -0.020 0.000 1.105 206 T CB -0.221 68.641 68.868 -0.010 0.000 0.884 206 T HN 0.417 nan 8.240 nan 0.000 0.522 207 Q N 0.289 120.091 119.800 0.003 0.000 2.188 207 Q HA 0.326 4.666 4.340 0.001 0.000 0.212 207 Q C -0.094 175.930 176.000 0.041 0.000 0.846 207 Q CA -0.183 55.639 55.803 0.032 0.000 0.989 207 Q CB 0.427 29.187 28.738 0.038 0.000 1.114 207 Q HN 0.524 nan 8.270 nan 0.000 0.488 208 I N 0.981 121.572 120.570 0.036 0.000 2.472 208 I HA 0.439 4.610 4.170 0.001 0.000 0.290 208 I C 0.254 176.373 176.117 0.002 0.000 1.016 208 I CA -0.570 60.773 61.300 0.073 0.000 1.348 208 I CB 0.977 39.068 38.000 0.151 0.000 1.417 208 I HN -0.115 nan 8.210 nan 0.000 0.521 209 A N 5.998 128.792 122.820 -0.044 0.000 2.475 209 A HA 0.789 5.109 4.320 0.001 0.000 0.301 209 A C -1.179 176.306 177.584 -0.165 0.000 1.059 209 A CA -0.501 51.431 52.037 -0.175 0.000 0.710 209 A CB 1.817 20.592 19.000 -0.375 0.000 1.288 209 A HN 0.375 nan 8.150 nan 0.000 0.408 210 V N 1.969 121.762 119.914 -0.202 0.000 2.540 210 V HA 0.583 4.704 4.120 0.001 0.000 0.302 210 V C -0.702 175.233 176.094 -0.265 0.000 1.035 210 V CA -0.321 61.867 62.300 -0.186 0.000 0.873 210 V CB 1.535 33.277 31.823 -0.135 0.000 0.992 210 V HN 0.752 nan 8.190 nan 0.000 0.428 211 L N 5.217 126.287 121.223 -0.254 0.000 2.404 211 L HA 0.481 4.822 4.340 0.001 0.000 0.272 211 L C -1.052 175.688 176.870 -0.216 0.000 0.980 211 L CA -0.625 54.054 54.840 -0.269 0.000 0.836 211 L CB 1.809 43.702 42.059 -0.278 0.000 1.238 211 L HN 0.396 nan 8.230 nan 0.000 0.408 212 L N 4.326 125.394 121.223 -0.259 0.000 2.439 212 L HA 0.451 4.792 4.340 0.001 0.000 0.269 212 L C -0.022 176.756 176.870 -0.153 0.000 1.179 212 L CA 0.035 54.691 54.840 -0.307 0.000 0.828 212 L CB 1.232 42.880 42.059 -0.685 0.000 1.106 212 L HN 0.225 nan 8.230 nan 0.000 0.467 213 V N 1.024 120.895 119.914 -0.071 0.000 2.752 213 V HA 0.573 4.693 4.120 0.001 0.000 0.302 213 V C -0.169 175.982 176.094 0.095 0.000 1.133 213 V CA -0.640 61.702 62.300 0.070 0.000 0.919 213 V CB 2.247 34.135 31.823 0.108 0.000 1.026 213 V HN 0.947 nan 8.190 nan 0.000 0.429 214 T N 1.747 116.385 114.554 0.140 0.000 2.916 214 T HA 0.512 4.862 4.350 0.001 0.000 0.292 214 T C 0.987 175.760 174.700 0.120 0.000 1.064 214 T CA -0.665 61.525 62.100 0.151 0.000 1.011 214 T CB 2.032 71.028 68.868 0.214 0.000 1.152 214 T HN 0.486 nan 8.240 nan 0.000 0.510 215 R N 0.292 120.853 120.500 0.102 0.000 2.174 215 R HA -0.202 4.139 4.340 0.001 0.000 0.253 215 R C 2.261 178.599 176.300 0.064 0.000 1.165 215 R CA 2.361 58.502 56.100 0.069 0.000 0.984 215 R CB -0.416 29.933 30.300 0.082 0.000 0.873 215 R HN 0.914 nan 8.270 nan 0.000 0.456 216 E N 0.123 120.372 120.200 0.081 0.000 2.007 216 E HA -0.181 4.169 4.350 0.001 0.000 0.194 216 E C 1.511 178.150 176.600 0.064 0.000 0.999 216 E CA 2.160 58.602 56.400 0.070 0.000 0.811 216 E CB -0.180 29.567 29.700 0.078 0.000 0.762 216 E HN 0.190 nan 8.360 nan 0.000 0.450 217 T N 1.800 116.411 114.554 0.095 0.000 2.592 217 T HA -0.260 4.091 4.350 0.001 0.000 0.267 217 T C 1.995 176.725 174.700 0.050 0.000 1.060 217 T CA 2.150 64.299 62.100 0.082 0.000 1.167 217 T CB -0.622 68.358 68.868 0.186 0.000 0.863 217 T HN 0.237 nan 8.240 nan 0.000 0.431 218 I N 1.629 122.318 120.570 0.198 0.000 2.145 218 I HA -0.297 3.874 4.170 0.001 0.000 0.244 218 I C 2.942 179.089 176.117 0.051 0.000 1.075 218 I CA 1.598 63.004 61.300 0.176 0.000 1.332 218 I CB -0.554 37.354 38.000 -0.154 0.000 1.033 218 I HN 0.283 nan 8.210 nan 0.000 0.410 219 A N 0.414 123.250 122.820 0.027 0.000 1.929 219 A HA -0.087 4.233 4.320 0.001 0.000 0.216 219 A C 1.512 179.100 177.584 0.006 0.000 1.176 219 A CA 1.114 53.166 52.037 0.025 0.000 0.628 219 A CB -0.453 18.565 19.000 0.031 0.000 0.816 219 A HN 0.405 nan 8.150 nan 0.000 0.444 220 N N 1.633 120.324 118.700 -0.015 0.000 2.542 220 N HA 0.072 4.813 4.740 0.001 0.000 0.234 220 N C -0.696 174.769 175.510 -0.075 0.000 1.257 220 N CA 0.279 53.308 53.050 -0.035 0.000 0.883 220 N CB -0.458 38.011 38.487 -0.030 0.000 1.197 220 N HN 0.414 nan 8.380 nan 0.000 0.488 221 N N 0.098 118.762 118.700 -0.060 0.000 2.484 221 N HA 0.144 4.884 4.740 0.001 0.000 0.269 221 N C -0.763 174.760 175.510 0.023 0.000 1.237 221 N CA -0.560 52.444 53.050 -0.077 0.000 0.838 221 N CB 1.900 40.228 38.487 -0.264 0.000 1.593 221 N HN -0.155 nan 8.380 nan 0.000 0.485 222 K N 1.156 121.589 120.400 0.055 0.000 2.524 222 K HA -0.084 4.236 4.320 0.001 0.000 0.279 222 K C 1.083 177.759 176.600 0.128 0.000 0.993 222 K CA 0.163 56.501 56.287 0.085 0.000 1.030 222 K CB 0.499 33.053 32.500 0.089 0.000 0.891 222 K HN 0.373 nan 8.250 nan 0.000 0.488 223 K N 2.372 122.834 120.400 0.103 0.000 2.366 223 K HA -0.198 4.123 4.320 0.001 0.000 0.202 223 K C 0.210 176.891 176.600 0.134 0.000 1.045 223 K CA 2.142 58.498 56.287 0.115 0.000 0.934 223 K CB -0.072 32.477 32.500 0.082 0.000 0.746 223 K HN 0.741 nan 8.250 nan 0.000 0.470 224 D N -2.347 118.130 120.400 0.127 0.000 2.535 224 D HA 0.169 4.810 4.640 0.001 0.000 0.229 224 D C 0.852 177.243 176.300 0.151 0.000 1.238 224 D CA 0.305 54.371 54.000 0.110 0.000 0.824 224 D CB 0.141 40.977 40.800 0.061 0.000 1.045 224 D HN 0.105 nan 8.370 nan 0.000 0.500 225 A N -0.261 122.711 122.820 0.254 0.000 2.178 225 A HA 0.149 4.469 4.320 0.001 0.000 0.211 225 A C -0.024 177.871 177.584 0.518 0.000 1.157 225 A CA 0.129 52.393 52.037 0.377 0.000 0.780 225 A CB -0.335 18.918 19.000 0.422 0.000 0.828 225 A HN 0.378 nan 8.150 nan 0.000 0.476 226 Y N 1.101 121.530 120.300 0.215 0.000 2.344 226 Y HA 0.403 4.954 4.550 0.001 0.000 0.328 226 Y C -0.810 175.043 175.900 -0.079 0.000 1.067 226 Y CA -0.949 57.160 58.100 0.014 0.000 1.247 226 Y CB 0.792 39.340 38.460 0.146 0.000 1.113 226 Y HN 0.375 nan 8.280 nan 0.000 0.465 227 Q N 5.953 125.527 119.800 -0.378 0.000 2.394 227 Q HA 0.455 4.796 4.340 0.001 0.000 0.273 227 Q C -1.607 174.032 176.000 -0.602 0.000 1.089 227 Q CA -1.019 54.563 55.803 -0.369 0.000 0.812 227 Q CB 2.803 31.422 28.738 -0.199 0.000 1.353 227 Q HN 0.608 nan 8.270 nan 0.000 0.438 228 I N 4.229 124.472 120.570 -0.546 0.000 2.281 228 I HA 0.077 4.248 4.170 0.001 0.000 0.293 228 I C 1.351 177.171 176.117 -0.496 0.000 1.085 228 I CA -0.314 60.591 61.300 -0.659 0.000 1.257 228 I CB 0.259 37.635 38.000 -1.041 0.000 1.430 228 I HN 0.739 nan 8.210 nan 0.000 0.489 229 L N 5.326 126.255 121.223 -0.490 0.000 2.275 229 L HA 0.092 4.433 4.340 0.001 0.000 0.215 229 L C 1.155 177.868 176.870 -0.261 0.000 1.119 229 L CA 0.486 55.087 54.840 -0.398 0.000 0.790 229 L CB -0.337 41.352 42.059 -0.616 0.000 0.919 229 L HN 0.783 nan 8.230 nan 0.000 0.443 230 G N -0.425 108.224 108.800 -0.252 0.000 2.313 230 G HA2 0.331 4.292 3.960 0.001 0.000 0.296 230 G HA3 0.331 4.292 3.960 0.001 0.000 0.296 230 G C -1.865 172.960 174.900 -0.126 0.000 1.356 230 G CA -0.589 44.426 45.100 -0.142 0.000 0.833 230 G HN -0.086 nan 8.290 nan 0.000 0.552 231 E N 0.393 120.556 120.200 -0.061 0.000 2.343 231 E HA 0.599 4.950 4.350 0.001 0.000 0.260 231 E C -2.570 173.999 176.600 -0.051 0.000 0.908 231 E CA -1.330 55.047 56.400 -0.039 0.000 0.814 231 E CB 1.682 31.430 29.700 0.080 0.000 1.302 231 E HN 0.331 nan 8.360 nan 0.000 0.408 232 P HA -0.060 nan 4.420 nan 0.000 0.261 232 P C -0.831 176.475 177.300 0.009 0.000 1.165 232 P CA 0.375 63.428 63.100 -0.078 0.000 0.759 232 P CB 0.505 32.132 31.700 -0.122 0.000 0.772 233 E N 3.122 123.334 120.200 0.020 0.000 2.152 233 E HA 0.207 4.558 4.350 0.001 0.000 0.285 233 E C -0.044 176.589 176.600 0.054 0.000 1.043 233 E CA -0.178 56.242 56.400 0.034 0.000 0.839 233 E CB 0.587 30.302 29.700 0.024 0.000 1.069 233 E HN 0.389 nan 8.360 nan 0.000 0.399 234 L N 1.653 122.910 121.223 0.057 0.000 2.343 234 L HA 0.313 4.654 4.340 0.001 0.000 0.275 234 L C 1.601 178.484 176.870 0.020 0.000 1.056 234 L CA -0.577 54.302 54.840 0.066 0.000 0.804 234 L CB 1.331 43.440 42.059 0.082 0.000 1.203 234 L HN 0.552 nan 8.230 nan 0.000 0.440 235 A N 2.792 125.613 122.820 0.001 0.000 1.869 235 A HA -0.015 4.306 4.320 0.001 0.000 0.218 235 A C 1.028 178.574 177.584 -0.063 0.000 1.203 235 A CA 1.958 53.975 52.037 -0.033 0.000 0.638 235 A CB -0.677 18.294 19.000 -0.049 0.000 0.831 235 A HN 0.857 nan 8.150 nan 0.000 0.450 236 G N -5.117 103.628 108.800 -0.092 0.000 3.140 236 G HA2 0.482 4.443 3.960 0.001 0.000 0.271 236 G HA3 0.482 4.443 3.960 0.001 0.000 0.271 236 G C -0.641 174.202 174.900 -0.095 0.000 1.370 236 G CA -0.059 44.945 45.100 -0.160 0.000 1.014 236 G HN 0.520 nan 8.290 nan 0.000 0.541 237 H N -0.822 118.187 119.070 -0.101 0.000 2.680 237 H HA -0.153 4.403 4.556 0.001 0.000 0.328 237 H C 1.316 176.597 175.328 -0.078 0.000 1.139 237 H CA 1.080 57.082 56.048 -0.077 0.000 1.124 237 H CB -1.252 28.473 29.762 -0.062 0.000 1.584 237 H HN 0.664 nan 8.280 nan 0.000 0.410 238 I N -2.017 118.520 120.570 -0.054 0.000 3.793 238 I HA 0.032 4.202 4.170 0.001 0.000 0.315 238 I C 1.770 177.846 176.117 -0.067 0.000 1.275 238 I CA 0.991 62.260 61.300 -0.052 0.000 1.214 238 I CB 0.316 38.280 38.000 -0.059 0.000 1.018 238 I HN 0.261 nan 8.210 nan 0.000 0.439 239 T N -2.525 111.961 114.554 -0.113 0.000 3.176 239 T HA 0.172 4.523 4.350 0.001 0.000 0.263 239 T C 0.639 175.423 174.700 0.139 0.000 1.021 239 T CA -0.113 61.958 62.100 -0.047 0.000 0.905 239 T CB -0.371 68.326 68.868 -0.286 0.000 1.057 239 T HN 0.310 nan 8.240 nan 0.000 0.558 240 T N 0.884 115.458 114.554 0.034 0.000 2.936 240 T HA 0.600 4.951 4.350 0.001 0.000 0.282 240 T C -0.758 173.734 174.700 -0.346 0.000 1.003 240 T CA -0.544 61.493 62.100 -0.104 0.000 1.005 240 T CB 1.557 70.409 68.868 -0.026 0.000 1.097 240 T HN 0.242 nan 8.240 nan 0.000 0.532 241 S N 0.703 115.981 115.700 -0.704 0.000 2.707 241 S HA 0.656 5.126 4.470 0.001 0.000 0.303 241 S C -0.321 174.077 174.600 -0.337 0.000 1.132 241 S CA -0.352 57.487 58.200 -0.600 0.000 1.046 241 S CB 0.588 63.125 63.200 -1.105 0.000 1.004 241 S HN 1.082 nan 8.310 nan 0.000 0.483 242 G N 5.520 114.239 108.800 -0.135 0.000 4.332 242 G HA2 0.437 4.398 3.960 0.001 0.000 0.321 242 G HA3 0.437 4.398 3.960 0.001 0.000 0.321 242 G C -2.959 171.891 174.900 -0.084 0.000 1.439 242 G CA -1.158 43.911 45.100 -0.051 0.000 0.900 242 G HN 0.549 nan 8.290 nan 0.000 0.515 243 P HA 0.035 nan 4.420 nan 0.000 0.273 243 P C -0.560 176.617 177.300 -0.205 0.000 1.250 243 P CA -0.139 62.866 63.100 -0.159 0.000 0.793 243 P CB 1.089 32.681 31.700 -0.180 0.000 1.011 244 H N 0.010 118.863 119.070 -0.362 0.000 2.742 244 H HA 0.247 4.803 4.556 0.001 0.000 0.302 244 H C -0.559 174.506 175.328 -0.439 0.000 1.069 244 H CA -0.202 55.614 56.048 -0.387 0.000 1.446 244 H CB 0.213 29.764 29.762 -0.353 0.000 1.462 244 H HN 0.235 nan 8.280 nan 0.000 0.499 245 T N 6.776 121.129 114.554 -0.335 0.000 2.847 245 T HA 0.190 4.541 4.350 0.001 0.000 0.291 245 T C -0.189 174.086 174.700 -0.708 0.000 0.998 245 T CA -0.730 60.972 62.100 -0.664 0.000 0.967 245 T CB 1.012 69.424 68.868 -0.761 0.000 0.954 245 T HN 0.570 nan 8.240 nan 0.000 0.441 246 R N 2.912 122.978 120.500 -0.722 0.000 2.229 246 R HA 0.416 4.756 4.340 0.001 0.000 0.328 246 R C -1.166 174.822 176.300 -0.520 0.000 1.009 246 R CA -0.598 55.190 56.100 -0.520 0.000 0.864 246 R CB 0.304 30.384 30.300 -0.367 0.000 1.085 246 R HN 0.403 nan 8.270 nan 0.000 0.453 247 F N 2.760 122.603 119.950 -0.179 0.000 2.375 247 F HA 0.219 4.746 4.527 0.001 0.000 0.362 247 F C 0.264 176.067 175.800 0.005 0.000 1.129 247 F CA -0.138 57.806 58.000 -0.093 0.000 1.154 247 F CB 1.790 40.728 39.000 -0.102 0.000 1.205 247 F HN 0.305 nan 8.300 nan 0.000 0.513 248 T N 3.594 118.305 114.554 0.262 0.000 2.963 248 T HA 0.245 4.595 4.350 0.001 0.000 0.343 248 T C -0.475 174.355 174.700 0.216 0.000 1.146 248 T CA -0.748 61.462 62.100 0.183 0.000 1.016 248 T CB 0.570 69.503 68.868 0.107 0.000 1.046 248 T HN 0.447 nan 8.240 nan 0.000 0.496 249 E N 1.249 121.549 120.200 0.167 0.000 2.246 249 E HA -0.189 4.162 4.350 0.001 0.000 0.211 249 E C -0.864 175.818 176.600 0.136 0.000 1.278 249 E CA 0.339 56.801 56.400 0.103 0.000 0.694 249 E CB -1.226 28.542 29.700 0.114 0.000 1.166 249 E HN 0.747 nan 8.360 nan 0.000 0.370 250 F N 1.942 121.884 119.950 -0.013 0.000 2.404 250 F HA 0.239 4.767 4.527 0.001 0.000 0.354 250 F C 0.832 176.573 175.800 -0.098 0.000 1.122 250 F CA -0.599 57.432 58.000 0.052 0.000 1.080 250 F CB 0.637 39.726 39.000 0.149 0.000 1.131 250 F HN 0.025 nan 8.300 nan 0.000 0.471 251 H N 5.408 124.289 119.070 -0.315 0.000 2.527 251 H HA 0.546 5.102 4.556 0.001 0.000 0.321 251 H C -0.826 174.388 175.328 -0.190 0.000 1.087 251 H CA -0.382 55.573 56.048 -0.156 0.000 1.337 251 H CB 1.821 31.510 29.762 -0.123 0.000 1.440 251 H HN 0.349 nan 8.280 nan 0.000 0.490 252 V N 5.690 125.671 119.914 0.111 0.000 2.686 252 V HA 0.190 4.311 4.120 0.001 0.000 0.306 252 V C -2.290 173.937 176.094 0.222 0.000 1.065 252 V CA -1.945 60.442 62.300 0.145 0.000 0.894 252 V CB 2.253 34.178 31.823 0.170 0.000 1.004 252 V HN 0.653 nan 8.190 nan 0.000 0.424 253 P HA 0.035 nan 4.420 nan 0.000 0.263 253 P C 0.606 178.093 177.300 0.312 0.000 1.195 253 P CA 0.315 63.551 63.100 0.226 0.000 0.762 253 P CB 0.373 32.174 31.700 0.168 0.000 0.799 254 H N 3.477 122.725 119.070 0.297 0.000 2.523 254 H HA -0.217 4.340 4.556 0.001 0.000 0.296 254 H C 1.569 177.029 175.328 0.220 0.000 1.106 254 H CA 2.143 58.405 56.048 0.357 0.000 1.230 254 H CB 0.166 30.087 29.762 0.264 0.000 1.359 254 H HN 0.469 nan 8.280 nan 0.000 0.552 255 E N -0.438 119.871 120.200 0.181 0.000 2.112 255 E HA -0.143 4.207 4.350 0.001 0.000 0.190 255 E C 1.301 177.958 176.600 0.095 0.000 0.979 255 E CA 0.994 57.461 56.400 0.112 0.000 0.814 255 E CB -0.428 29.355 29.700 0.140 0.000 0.762 255 E HN 0.686 nan 8.360 nan 0.000 0.460 256 N N 0.976 119.743 118.700 0.113 0.000 2.609 256 N HA -0.035 4.706 4.740 0.001 0.000 0.190 256 N C 0.091 175.529 175.510 -0.121 0.000 1.157 256 N CA -0.252 52.820 53.050 0.037 0.000 0.918 256 N CB -0.061 38.455 38.487 0.048 0.000 0.978 256 N HN 0.054 nan 8.380 nan 0.000 0.448 257 L N 1.755 122.879 121.223 -0.165 0.000 2.361 257 L HA 0.032 4.373 4.340 0.001 0.000 0.278 257 L C 1.000 177.747 176.870 -0.206 0.000 1.113 257 L CA 0.101 54.771 54.840 -0.284 0.000 0.849 257 L CB 0.817 42.642 42.059 -0.391 0.000 1.155 257 L HN -0.020 nan 8.230 nan 0.000 0.452 258 L N 6.233 127.332 121.223 -0.208 0.000 2.141 258 L HA 0.072 4.413 4.340 0.001 0.000 0.209 258 L C 0.634 177.439 176.870 -0.109 0.000 1.094 258 L CA 1.331 56.081 54.840 -0.150 0.000 0.763 258 L CB -0.313 41.647 42.059 -0.165 0.000 0.908 258 L HN 0.927 nan 8.230 nan 0.000 0.437 259 C N -5.632 113.596 119.300 -0.120 0.000 3.253 259 C HA 0.453 4.913 4.460 0.001 0.000 0.362 259 C C 0.233 175.181 174.990 -0.071 0.000 1.487 259 C CA -0.720 58.251 59.018 -0.079 0.000 1.179 259 C CB 0.397 28.096 27.740 -0.069 0.000 1.660 259 C HN 0.142 nan 8.230 nan 0.000 0.438 260 T N 3.203 117.738 114.554 -0.032 0.000 2.902 260 T HA 0.369 4.720 4.350 0.001 0.000 0.301 260 T C -2.333 172.353 174.700 -0.023 0.000 1.012 260 T CA 0.477 62.576 62.100 -0.001 0.000 1.151 260 T CB -0.186 68.694 68.868 0.018 0.000 0.946 260 T HN 0.684 nan 8.240 nan 0.000 0.542 261 P HA 0.322 nan 4.420 nan 0.000 0.269 261 P C 0.802 178.102 177.300 0.001 0.000 1.211 261 P CA 0.870 63.954 63.100 -0.027 0.000 0.781 261 P CB 0.223 31.929 31.700 0.011 0.000 0.877 262 G N -0.236 108.562 108.800 -0.003 0.000 2.378 262 G HA2 -0.205 3.756 3.960 0.001 0.000 0.198 262 G HA3 -0.205 3.756 3.960 0.001 0.000 0.198 262 G C 0.616 175.506 174.900 -0.016 0.000 1.223 262 G CA -0.271 44.828 45.100 -0.003 0.000 1.088 262 G HN 0.423 nan 8.290 nan 0.000 0.530 263 L N 0.834 122.043 121.223 -0.023 0.000 2.151 263 L HA -0.199 4.142 4.340 0.001 0.000 0.215 263 L C 2.989 179.834 176.870 -0.043 0.000 1.084 263 L CA 2.697 57.516 54.840 -0.035 0.000 0.764 263 L CB -0.493 41.546 42.059 -0.033 0.000 0.891 263 L HN 0.783 nan 8.230 nan 0.000 0.435 264 K N 0.690 121.066 120.400 -0.039 0.000 2.062 264 K HA -0.101 4.220 4.320 0.001 0.000 0.205 264 K C 2.154 178.721 176.600 -0.055 0.000 1.051 264 K CA 1.213 57.468 56.287 -0.054 0.000 0.941 264 K CB -0.119 32.353 32.500 -0.046 0.000 0.719 264 K HN 0.177 nan 8.250 nan 0.000 0.440 265 A N 1.349 124.146 122.820 -0.038 0.000 1.930 265 A HA -0.150 4.171 4.320 0.001 0.000 0.217 265 A C 2.220 179.814 177.584 0.017 0.000 1.175 265 A CA 1.196 53.215 52.037 -0.030 0.000 0.627 265 A CB -0.546 18.433 19.000 -0.036 0.000 0.815 265 A HN 0.452 nan 8.150 nan 0.000 0.443 266 Q N -0.003 119.821 119.800 0.040 0.000 2.119 266 Q HA -0.121 4.220 4.340 0.001 0.000 0.201 266 Q C 2.119 178.148 176.000 0.048 0.000 0.972 266 Q CA 1.758 57.622 55.803 0.103 0.000 0.847 266 Q CB -0.794 27.957 28.738 0.021 0.000 0.903 266 Q HN 0.568 nan 8.270 nan 0.000 0.433 267 G N 1.302 110.076 108.800 -0.044 0.000 2.505 267 G HA2 -0.251 3.710 3.960 0.001 0.000 0.220 267 G HA3 -0.251 3.710 3.960 0.001 0.000 0.220 267 G C 1.547 176.346 174.900 -0.168 0.000 1.145 267 G CA 0.919 45.934 45.100 -0.143 0.000 0.761 267 G HN 0.368 nan 8.290 nan 0.000 0.571 268 L N -0.014 121.138 121.223 -0.118 0.000 2.156 268 L HA -0.017 4.323 4.340 0.001 0.000 0.208 268 L C 2.956 179.753 176.870 -0.122 0.000 1.095 268 L CA 0.270 55.028 54.840 -0.136 0.000 0.770 268 L CB -0.340 41.647 42.059 -0.120 0.000 0.914 268 L HN 0.120 nan 8.230 nan 0.000 0.439 269 V N -0.154 119.735 119.914 -0.041 0.000 2.283 269 V HA -0.257 3.864 4.120 0.001 0.000 0.243 269 V C 2.410 178.556 176.094 0.086 0.000 1.039 269 V CA 1.716 63.997 62.300 -0.031 0.000 1.016 269 V CB -0.409 31.501 31.823 0.145 0.000 0.650 269 V HN 0.455 nan 8.190 nan 0.000 0.449 270 E N 0.049 120.361 120.200 0.186 0.000 2.108 270 E HA -0.292 4.058 4.350 0.001 0.000 0.203 270 E C 2.149 178.872 176.600 0.205 0.000 1.022 270 E CA 2.260 58.800 56.400 0.233 0.000 0.823 270 E CB -0.107 29.709 29.700 0.194 0.000 0.744 270 E HN 0.629 nan 8.360 nan 0.000 0.456 271 T N -0.099 114.441 114.554 -0.024 0.000 2.937 271 T HA 0.054 4.404 4.350 0.001 0.000 0.260 271 T C 1.755 176.476 174.700 0.035 0.000 1.051 271 T CA 0.818 62.871 62.100 -0.078 0.000 1.141 271 T CB -0.118 68.509 68.868 -0.401 0.000 0.879 271 T HN 0.323 nan 8.240 nan 0.000 0.459 272 A N 0.922 123.686 122.820 -0.093 0.000 1.877 272 A HA 0.005 4.326 4.320 0.001 0.000 0.216 272 A C 1.984 179.500 177.584 -0.112 0.000 1.186 272 A CA 1.311 53.239 52.037 -0.183 0.000 0.620 272 A CB -1.048 17.716 19.000 -0.392 0.000 0.822 272 A HN 0.534 nan 8.150 nan 0.000 0.443 273 F N -0.265 119.672 119.950 -0.020 0.000 2.325 273 F HA -0.028 4.500 4.527 0.001 0.000 0.299 273 F C 2.668 178.470 175.800 0.003 0.000 1.090 273 F CA 0.464 58.435 58.000 -0.048 0.000 1.392 273 F CB 0.070 39.013 39.000 -0.095 0.000 1.053 273 F HN 0.294 nan 8.300 nan 0.000 0.521 274 A N -0.165 122.820 122.820 0.274 0.000 2.066 274 A HA -0.108 4.212 4.320 0.001 0.000 0.218 274 A C 2.144 179.815 177.584 0.146 0.000 1.157 274 A CA 0.916 53.083 52.037 0.217 0.000 0.670 274 A CB -0.378 18.822 19.000 0.333 0.000 0.804 274 A HN 0.237 nan 8.150 nan 0.000 0.453 275 M N 0.183 119.866 119.600 0.139 0.000 2.134 275 M HA -0.081 4.399 4.480 0.001 0.000 0.262 275 M C 2.531 178.858 176.300 0.044 0.000 1.076 275 M CA 1.823 57.173 55.300 0.084 0.000 1.143 275 M CB -1.273 31.359 32.600 0.053 0.000 1.346 275 M HN 0.574 nan 8.290 nan 0.000 0.421 276 S N 1.390 117.108 115.700 0.031 0.000 2.382 276 S HA -0.072 4.399 4.470 0.001 0.000 0.228 276 S C 2.186 176.770 174.600 -0.027 0.000 1.027 276 S CA 1.167 59.364 58.200 -0.004 0.000 0.991 276 S CB -0.854 62.344 63.200 -0.003 0.000 0.823 276 S HN 0.425 nan 8.310 nan 0.000 0.469 277 A N 2.490 125.313 122.820 0.004 0.000 1.903 277 A HA 0.060 4.381 4.320 0.001 0.000 0.219 277 A C 2.585 180.164 177.584 -0.009 0.000 1.191 277 A CA 2.332 54.359 52.037 -0.017 0.000 0.638 277 A CB -1.616 17.388 19.000 0.007 0.000 0.823 277 A HN 0.938 nan 8.150 nan 0.000 0.451 278 A N -0.533 122.295 122.820 0.012 0.000 1.873 278 A HA 0.009 4.329 4.320 0.001 0.000 0.215 278 A C 2.170 179.766 177.584 0.021 0.000 1.186 278 A CA 1.450 53.502 52.037 0.024 0.000 0.616 278 A CB -0.633 18.390 19.000 0.039 0.000 0.823 278 A HN 0.476 nan 8.150 nan 0.000 0.442 279 L N -0.637 120.592 121.223 0.010 0.000 2.131 279 L HA -0.136 4.204 4.340 0.001 0.000 0.210 279 L C 2.436 179.270 176.870 -0.060 0.000 1.092 279 L CA 0.716 55.556 54.840 -0.000 0.000 0.759 279 L CB -0.502 41.560 42.059 0.005 0.000 0.903 279 L HN 0.258 nan 8.230 nan 0.000 0.435 280 V N 0.502 120.362 119.914 -0.089 0.000 2.469 280 V HA -0.233 3.888 4.120 0.001 0.000 0.251 280 V C 2.502 178.476 176.094 -0.201 0.000 1.064 280 V CA 1.981 64.192 62.300 -0.147 0.000 1.066 280 V CB -0.730 31.017 31.823 -0.125 0.000 0.667 280 V HN 0.589 nan 8.190 nan 0.000 0.461 281 G N -0.831 107.902 108.800 -0.112 0.000 2.462 281 G HA2 -0.227 3.733 3.960 0.001 0.000 0.220 281 G HA3 -0.227 3.733 3.960 0.001 0.000 0.220 281 G C 1.712 176.536 174.900 -0.125 0.000 1.121 281 G CA 0.982 46.019 45.100 -0.104 0.000 0.758 281 G HN 0.642 nan 8.290 nan 0.000 0.559 282 A N 0.686 123.447 122.820 -0.099 0.000 1.898 282 A HA 0.063 4.384 4.320 0.001 0.000 0.216 282 A C 2.446 179.921 177.584 -0.180 0.000 1.181 282 A CA 1.673 53.673 52.037 -0.061 0.000 0.620 282 A CB -0.325 18.693 19.000 0.030 0.000 0.819 282 A HN 0.387 nan 8.150 nan 0.000 0.442 283 M N -0.345 118.985 119.600 -0.450 0.000 2.080 283 M HA -0.164 4.316 4.480 0.001 0.000 0.260 283 M C 2.563 178.432 176.300 -0.719 0.000 1.068 283 M CA 1.595 56.383 55.300 -0.854 0.000 1.109 283 M CB -0.515 31.341 32.600 -1.240 0.000 1.342 283 M HN 0.461 nan 8.290 nan 0.000 0.405 284 A N 0.898 123.219 122.820 -0.832 0.000 1.865 284 A HA -0.164 4.156 4.320 0.001 0.000 0.217 284 A C 2.100 179.614 177.584 -0.117 0.000 1.191 284 A CA 1.740 53.484 52.037 -0.488 0.000 0.623 284 A CB -1.061 17.760 19.000 -0.299 0.000 0.826 284 A HN 0.459 nan 8.150 nan 0.000 0.444 285 I N -0.176 120.328 120.570 -0.109 0.000 2.113 285 I HA -0.307 3.864 4.170 0.001 0.000 0.242 285 I C 2.698 178.837 176.117 0.037 0.000 1.064 285 I CA 1.479 62.760 61.300 -0.032 0.000 1.320 285 I CB -0.753 37.226 38.000 -0.035 0.000 1.028 285 I HN 0.412 nan 8.210 nan 0.000 0.406 286 G N -0.323 108.519 108.800 0.069 0.000 2.404 286 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 286 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 286 G C 1.648 176.657 174.900 0.181 0.000 1.174 286 G CA 1.332 46.527 45.100 0.158 0.000 0.780 286 G HN 0.285 nan 8.290 nan 0.000 0.537 287 T N 1.661 116.348 114.554 0.222 0.000 2.652 287 T HA -0.080 4.270 4.350 0.001 0.000 0.267 287 T C 2.765 177.569 174.700 0.175 0.000 1.039 287 T CA 1.827 64.072 62.100 0.242 0.000 1.153 287 T CB -0.414 68.701 68.868 0.411 0.000 0.863 287 T HN 0.365 nan 8.240 nan 0.000 0.428 288 A N 0.895 123.810 122.820 0.158 0.000 2.066 288 A HA 0.006 4.327 4.320 0.001 0.000 0.218 288 A C 2.248 179.934 177.584 0.171 0.000 1.157 288 A CA 1.344 53.467 52.037 0.143 0.000 0.670 288 A CB -0.460 18.595 19.000 0.091 0.000 0.804 288 A HN 0.401 nan 8.150 nan 0.000 0.453 289 R N -0.490 120.105 120.500 0.157 0.000 2.090 289 R HA 0.007 4.347 4.340 0.001 0.000 0.228 289 R C 2.223 178.645 176.300 0.203 0.000 1.110 289 R CA 1.146 57.369 56.100 0.206 0.000 0.973 289 R CB -0.278 30.113 30.300 0.151 0.000 0.869 289 R HN 0.428 nan 8.270 nan 0.000 0.440 290 A N 0.699 123.596 122.820 0.128 0.000 1.969 290 A HA -0.029 4.292 4.320 0.001 0.000 0.218 290 A C 2.252 179.846 177.584 0.016 0.000 1.169 290 A CA 1.385 53.452 52.037 0.050 0.000 0.635 290 A CB -0.554 18.457 19.000 0.018 0.000 0.810 290 A HN 0.497 nan 8.150 nan 0.000 0.445 291 A N -0.370 122.510 122.820 0.100 0.000 1.841 291 A HA -0.092 4.228 4.320 0.001 0.000 0.216 291 A C 2.050 179.820 177.584 0.310 0.000 1.199 291 A CA 1.734 53.902 52.037 0.219 0.000 0.621 291 A CB -1.044 18.132 19.000 0.293 0.000 0.835 291 A HN 0.896 nan 8.150 nan 0.000 0.445 292 F N 1.060 121.100 119.950 0.150 0.000 2.154 292 F HA -0.217 4.310 4.527 0.001 0.000 0.301 292 F C 2.072 177.940 175.800 0.113 0.000 1.087 292 F CA 2.413 60.487 58.000 0.123 0.000 1.274 292 F CB -0.304 38.740 39.000 0.074 0.000 1.009 292 F HN 0.414 nan 8.300 nan 0.000 0.485 293 E N -0.213 119.881 120.200 -0.178 0.000 2.112 293 E HA -0.206 4.144 4.350 0.001 0.000 0.190 293 E C 2.163 178.655 176.600 -0.180 0.000 0.979 293 E CA 1.030 57.249 56.400 -0.302 0.000 0.814 293 E CB -0.267 29.384 29.700 -0.081 0.000 0.762 293 E HN 0.606 nan 8.360 nan 0.000 0.460 294 E N 0.722 120.872 120.200 -0.083 0.000 2.077 294 E HA -0.211 4.139 4.350 0.001 0.000 0.193 294 E C 2.021 178.701 176.600 0.133 0.000 0.989 294 E CA 1.015 57.400 56.400 -0.027 0.000 0.800 294 E CB -0.037 29.539 29.700 -0.207 0.000 0.746 294 E HN 0.208 nan 8.360 nan 0.000 0.452 295 A N 0.932 123.883 122.820 0.220 0.000 1.902 295 A HA -0.184 4.136 4.320 0.001 0.000 0.217 295 A C 2.132 179.757 177.584 0.068 0.000 1.181 295 A CA 1.417 53.579 52.037 0.207 0.000 0.623 295 A CB -0.661 18.447 19.000 0.180 0.000 0.818 295 A HN 0.387 nan 8.150 nan 0.000 0.443 296 L N -0.135 120.987 121.223 -0.167 0.000 2.027 296 L HA -0.083 4.257 4.340 0.001 0.000 0.206 296 L C 2.366 179.168 176.870 -0.112 0.000 1.074 296 L CA 1.960 56.659 54.840 -0.235 0.000 0.745 296 L CB -0.513 41.195 42.059 -0.585 0.000 0.898 296 L HN 0.141 nan 8.230 nan 0.000 0.433 297 V N -0.545 119.318 119.914 -0.086 0.000 2.343 297 V HA -0.293 3.827 4.120 0.001 0.000 0.247 297 V C 2.339 178.429 176.094 -0.007 0.000 1.051 297 V CA 2.051 64.321 62.300 -0.051 0.000 1.036 297 V CB -0.945 30.858 31.823 -0.033 0.000 0.654 297 V HN 0.509 nan 8.190 nan 0.000 0.451 298 F N 1.543 121.459 119.950 -0.057 0.000 2.095 298 F HA -0.218 4.309 4.527 0.001 0.000 0.298 298 F C 2.292 178.065 175.800 -0.045 0.000 1.104 298 F CA 1.655 59.637 58.000 -0.029 0.000 1.232 298 F CB -0.548 38.470 39.000 0.031 0.000 0.987 298 F HN 0.079 nan 8.300 nan 0.000 0.475 299 A N -0.044 122.765 122.820 -0.018 0.000 1.930 299 A HA -0.161 4.159 4.320 0.001 0.000 0.217 299 A C 2.051 179.535 177.584 -0.166 0.000 1.175 299 A CA 1.488 53.480 52.037 -0.076 0.000 0.627 299 A CB -0.619 18.407 19.000 0.042 0.000 0.815 299 A HN 0.468 nan 8.150 nan 0.000 0.443 300 K N 0.280 120.567 120.400 -0.188 0.000 2.525 300 K HA 0.003 4.324 4.320 0.001 0.000 0.192 300 K C 1.171 177.390 176.600 -0.636 0.000 1.029 300 K CA 0.995 57.106 56.287 -0.293 0.000 1.029 300 K CB -0.006 32.380 32.500 -0.189 0.000 0.814 300 K HN 0.618 nan 8.250 nan 0.000 0.503 301 S N -1.429 113.913 115.700 -0.597 0.000 2.733 301 S HA 0.068 4.538 4.470 0.001 0.000 0.270 301 S C -0.216 174.137 174.600 -0.412 0.000 1.062 301 S CA -0.631 57.197 58.200 -0.619 0.000 1.256 301 S CB 0.510 63.516 63.200 -0.323 0.000 1.187 301 S HN 0.057 nan 8.310 nan 0.000 0.666 302 D N 2.078 122.190 120.400 -0.480 0.000 2.375 302 D HA 0.382 5.023 4.640 0.001 0.000 0.247 302 D C 0.563 176.757 176.300 -0.177 0.000 1.061 302 D CA 0.090 53.835 54.000 -0.425 0.000 0.834 302 D CB 2.429 42.601 40.800 -1.045 0.000 1.247 302 D HN 0.255 nan 8.370 nan 0.000 0.489 303 T N 0.709 115.244 114.554 -0.031 0.000 3.040 303 T HA 0.084 4.435 4.350 0.001 0.000 0.250 303 T C 1.118 175.839 174.700 0.034 0.000 1.058 303 T CA -0.193 61.918 62.100 0.018 0.000 0.988 303 T CB 0.212 69.078 68.868 -0.004 0.000 0.993 303 T HN 0.517 nan 8.240 nan 0.000 0.519 304 R N 0.596 121.105 120.500 0.015 0.000 3.525 304 R HA -0.134 4.207 4.340 0.001 0.000 0.276 304 R C 1.141 177.475 176.300 0.057 0.000 1.116 304 R CA 0.983 57.121 56.100 0.063 0.000 0.745 304 R CB -1.997 28.364 30.300 0.103 0.000 1.185 304 R HN 1.191 nan 8.270 nan 0.000 0.454 305 G N -3.426 105.398 108.800 0.040 0.000 2.157 305 G HA2 -0.210 3.750 3.960 0.001 0.000 0.248 305 G HA3 -0.210 3.750 3.960 0.001 0.000 0.248 305 G C 0.517 175.433 174.900 0.026 0.000 0.979 305 G CA 0.236 45.353 45.100 0.030 0.000 0.650 305 G HN 0.959 nan 8.290 nan 0.000 0.529 306 G N -0.786 108.034 108.800 0.033 0.000 3.008 306 G HA2 0.695 4.656 3.960 0.001 0.000 0.181 306 G HA3 0.695 4.656 3.960 0.001 0.000 0.181 306 G C 1.142 176.042 174.900 0.001 0.000 1.309 306 G CA 0.841 45.960 45.100 0.032 0.000 1.009 306 G HN 1.218 nan 8.290 nan 0.000 0.584 307 S N -1.566 114.129 115.700 -0.008 0.000 2.512 307 S HA 0.256 4.726 4.470 0.001 0.000 0.216 307 S C 0.535 175.071 174.600 -0.108 0.000 1.006 307 S CA 0.124 58.296 58.200 -0.047 0.000 0.915 307 S CB -0.116 63.066 63.200 -0.030 0.000 0.824 307 S HN 0.742 nan 8.310 nan 0.000 0.497 308 K N 0.383 120.713 120.400 -0.117 0.000 2.508 308 K HA 0.434 4.754 4.320 0.001 0.000 0.260 308 K C -1.344 175.132 176.600 -0.206 0.000 0.949 308 K CA -0.892 55.258 56.287 -0.229 0.000 0.834 308 K CB 0.698 33.074 32.500 -0.207 0.000 1.365 308 K HN -0.001 nan 8.250 nan 0.000 0.437 309 H N 1.445 120.430 119.070 -0.142 0.000 3.016 309 H HA -0.017 4.540 4.556 0.001 0.000 0.345 309 H C 1.188 176.387 175.328 -0.214 0.000 1.066 309 H CA 0.070 56.022 56.048 -0.160 0.000 1.390 309 H CB 0.490 30.167 29.762 -0.141 0.000 1.344 309 H HN 0.568 nan 8.280 nan 0.000 0.605 310 I N 2.439 123.000 120.570 -0.016 0.000 2.530 310 I HA -0.213 3.958 4.170 0.001 0.000 0.257 310 I C 2.525 178.629 176.117 -0.022 0.000 1.179 310 I CA 0.844 62.159 61.300 0.025 0.000 1.440 310 I CB -0.409 37.656 38.000 0.109 0.000 1.087 310 I HN 0.631 nan 8.210 nan 0.000 0.440 311 I N -0.128 120.423 120.570 -0.031 0.000 2.756 311 I HA -0.249 3.921 4.170 0.001 0.000 0.262 311 I C 1.995 178.086 176.117 -0.043 0.000 1.225 311 I CA 1.121 62.414 61.300 -0.011 0.000 1.472 311 I CB 0.071 38.067 38.000 -0.006 0.000 1.094 311 I HN 0.162 nan 8.210 nan 0.000 0.454 312 E N -0.305 119.805 120.200 -0.150 0.000 2.435 312 E HA -0.038 4.312 4.350 0.001 0.000 0.195 312 E C 0.056 176.536 176.600 -0.200 0.000 1.029 312 E CA 0.153 56.443 56.400 -0.183 0.000 0.865 312 E CB 0.138 29.694 29.700 -0.241 0.000 0.833 312 E HN 0.437 nan 8.360 nan 0.000 0.510 313 H N 1.179 120.261 119.070 0.020 0.000 2.864 313 H HA 0.076 4.633 4.556 0.001 0.000 0.281 313 H C 0.882 176.222 175.328 0.020 0.000 1.093 313 H CA 0.057 56.115 56.048 0.017 0.000 1.453 313 H CB 0.860 30.633 29.762 0.017 0.000 1.462 313 H HN 0.232 nan 8.280 nan 0.000 0.480 314 Q N 2.000 121.875 119.800 0.125 0.000 2.165 314 Q HA -0.224 4.116 4.340 0.001 0.000 0.215 314 Q C 1.763 177.808 176.000 0.075 0.000 1.010 314 Q CA 2.279 58.128 55.803 0.078 0.000 0.896 314 Q CB 0.008 28.780 28.738 0.057 0.000 0.956 314 Q HN 0.515 nan 8.270 nan 0.000 0.413 315 S N -0.313 115.435 115.700 0.080 0.000 2.387 315 S HA -0.087 4.383 4.470 0.001 0.000 0.226 315 S C 2.089 176.729 174.600 0.067 0.000 1.026 315 S CA 0.936 59.170 58.200 0.057 0.000 0.972 315 S CB -0.072 63.148 63.200 0.032 0.000 0.814 315 S HN 0.171 nan 8.310 nan 0.000 0.477 316 V N 2.309 122.283 119.914 0.100 0.000 2.220 316 V HA -0.263 3.857 4.120 0.001 0.000 0.246 316 V C 2.708 178.857 176.094 0.092 0.000 1.049 316 V CA 1.926 64.289 62.300 0.105 0.000 1.003 316 V CB -1.373 30.537 31.823 0.145 0.000 0.634 316 V HN 0.542 nan 8.190 nan 0.000 0.444 317 A N -0.084 122.788 122.820 0.086 0.000 1.927 317 A HA -0.334 3.987 4.320 0.001 0.000 0.220 317 A C 1.955 179.583 177.584 0.074 0.000 1.185 317 A CA 2.363 54.446 52.037 0.077 0.000 0.639 317 A CB -0.843 18.193 19.000 0.060 0.000 0.820 317 A HN 0.598 nan 8.150 nan 0.000 0.451 318 D N -0.209 120.228 120.400 0.062 0.000 2.123 318 D HA -0.140 4.500 4.640 0.001 0.000 0.196 318 D C 1.938 178.269 176.300 0.053 0.000 0.992 318 D CA 1.308 55.337 54.000 0.049 0.000 0.833 318 D CB -0.165 40.658 40.800 0.038 0.000 0.954 318 D HN 0.266 nan 8.370 nan 0.000 0.455 319 K N 0.448 120.885 120.400 0.061 0.000 2.026 319 K HA -0.032 4.289 4.320 0.001 0.000 0.208 319 K C 2.412 179.073 176.600 0.102 0.000 1.048 319 K CA 0.391 56.717 56.287 0.065 0.000 0.929 319 K CB -0.720 31.816 32.500 0.060 0.000 0.713 319 K HN 0.274 nan 8.250 nan 0.000 0.439 320 L N 0.470 121.778 121.223 0.141 0.000 2.083 320 L HA -0.123 4.218 4.340 0.001 0.000 0.209 320 L C 2.464 179.448 176.870 0.190 0.000 1.083 320 L CA 0.946 55.936 54.840 0.250 0.000 0.752 320 L CB -0.464 41.747 42.059 0.254 0.000 0.899 320 L HN 0.073 nan 8.230 nan 0.000 0.433 321 I N -0.088 120.545 120.570 0.104 0.000 2.226 321 I HA -0.299 3.872 4.170 0.001 0.000 0.245 321 I C 2.107 178.218 176.117 -0.011 0.000 1.100 321 I CA 1.251 62.576 61.300 0.042 0.000 1.374 321 I CB -0.318 37.703 38.000 0.035 0.000 1.057 321 I HN 0.284 nan 8.210 nan 0.000 0.413 322 D N 0.303 120.707 120.400 0.006 0.000 2.123 322 D HA -0.117 4.523 4.640 0.001 0.000 0.200 322 D C 2.302 178.573 176.300 -0.048 0.000 0.976 322 D CA 1.122 55.115 54.000 -0.013 0.000 0.831 322 D CB -0.318 40.487 40.800 0.008 0.000 0.974 322 D HN 0.366 nan 8.370 nan 0.000 0.469 323 C N 0.952 120.231 119.300 -0.036 0.000 2.413 323 C HA -0.145 4.316 4.460 0.001 0.000 0.278 323 C C 2.571 177.367 174.990 -0.324 0.000 1.224 323 C CA 0.567 59.529 59.018 -0.093 0.000 1.732 323 C CB -0.722 27.060 27.740 0.071 0.000 2.050 323 C HN 0.245 nan 8.230 nan 0.000 0.463 324 K N 1.252 121.329 120.400 -0.539 0.000 2.077 324 K HA -0.173 4.148 4.320 0.001 0.000 0.213 324 K C 1.549 177.963 176.600 -0.311 0.000 1.051 324 K CA 1.807 57.712 56.287 -0.636 0.000 0.929 324 K CB -0.823 31.408 32.500 -0.448 0.000 0.715 324 K HN 0.570 nan 8.250 nan 0.000 0.451 325 I N 0.100 120.562 120.570 -0.180 0.000 2.163 325 I HA -0.331 3.840 4.170 0.001 0.000 0.243 325 I C 2.406 178.483 176.117 -0.067 0.000 1.085 325 I CA 1.571 62.811 61.300 -0.100 0.000 1.347 325 I CB -0.244 37.726 38.000 -0.049 0.000 1.044 325 I HN 0.187 nan 8.210 nan 0.000 0.408 326 R N 0.431 120.889 120.500 -0.071 0.000 2.092 326 R HA -0.108 4.233 4.340 0.001 0.000 0.231 326 R C 2.327 178.582 176.300 -0.076 0.000 1.119 326 R CA 1.172 57.243 56.100 -0.048 0.000 0.970 326 R CB -0.375 29.866 30.300 -0.098 0.000 0.864 326 R HN 0.330 nan 8.270 nan 0.000 0.440 327 L N 0.294 121.429 121.223 -0.146 0.000 2.046 327 L HA -0.174 4.166 4.340 0.001 0.000 0.208 327 L C 2.497 179.280 176.870 -0.144 0.000 1.077 327 L CA 1.226 55.976 54.840 -0.151 0.000 0.747 327 L CB -0.258 41.668 42.059 -0.220 0.000 0.896 327 L HN 0.126 nan 8.230 nan 0.000 0.432 328 E N -0.064 120.042 120.200 -0.157 0.000 2.046 328 E HA -0.174 4.177 4.350 0.001 0.000 0.190 328 E C 2.163 178.683 176.600 -0.133 0.000 0.982 328 E CA 1.890 58.190 56.400 -0.167 0.000 0.800 328 E CB -0.128 29.474 29.700 -0.162 0.000 0.756 328 E HN 0.495 nan 8.360 nan 0.000 0.449 329 T N -2.049 112.474 114.554 -0.053 0.000 2.821 329 T HA -0.083 4.267 4.350 0.001 0.000 0.267 329 T C 2.190 176.928 174.700 0.064 0.000 1.046 329 T CA 1.357 63.452 62.100 -0.007 0.000 1.139 329 T CB -0.568 68.335 68.868 0.057 0.000 0.871 329 T HN -0.013 nan 8.240 nan 0.000 0.454 330 S N 1.402 117.196 115.700 0.156 0.000 2.353 330 S HA -0.117 4.354 4.470 0.001 0.000 0.222 330 S C 2.162 176.747 174.600 -0.026 0.000 1.035 330 S CA 1.591 59.875 58.200 0.140 0.000 1.025 330 S CB -0.418 62.794 63.200 0.019 0.000 0.902 330 S HN 0.593 nan 8.310 nan 0.000 0.440 331 R N 0.465 120.867 120.500 -0.164 0.000 2.073 331 R HA -0.050 4.291 4.340 0.001 0.000 0.234 331 R C 2.039 178.052 176.300 -0.479 0.000 1.134 331 R CA 1.118 56.986 56.100 -0.386 0.000 0.952 331 R CB -0.467 29.496 30.300 -0.562 0.000 0.850 331 R HN 0.217 nan 8.270 nan 0.000 0.433 332 L N 0.594 121.621 121.223 -0.328 0.000 2.081 332 L HA -0.178 4.163 4.340 0.001 0.000 0.212 332 L C 2.137 179.006 176.870 -0.003 0.000 1.080 332 L CA 1.448 56.195 54.840 -0.154 0.000 0.754 332 L CB -0.873 41.125 42.059 -0.101 0.000 0.893 332 L HN 0.312 nan 8.230 nan 0.000 0.433 333 L N -1.787 119.427 121.223 -0.014 0.000 2.179 333 L HA -0.046 4.294 4.340 0.001 0.000 0.208 333 L C 2.266 179.186 176.870 0.083 0.000 1.096 333 L CA 1.097 55.958 54.840 0.035 0.000 0.779 333 L CB -0.240 41.832 42.059 0.023 0.000 0.922 333 L HN -0.005 nan 8.230 nan 0.000 0.443 334 V N -1.495 118.473 119.914 0.090 0.000 2.283 334 V HA -0.228 3.893 4.120 0.001 0.000 0.243 334 V C 2.220 178.499 176.094 0.308 0.000 1.039 334 V CA 1.716 64.115 62.300 0.165 0.000 1.016 334 V CB -0.889 31.029 31.823 0.159 0.000 0.650 334 V HN 0.485 nan 8.190 nan 0.000 0.449 335 W N 0.939 122.263 121.300 0.039 0.000 2.318 335 W HA -0.206 4.454 4.660 0.001 0.000 0.313 335 W C 2.559 179.090 176.519 0.020 0.000 1.221 335 W CA 1.714 59.081 57.345 0.036 0.000 1.266 335 W CB -1.209 28.288 29.460 0.061 0.000 1.150 335 W HN 0.206 nan 8.180 nan 0.000 0.496 336 K N 0.691 121.250 120.400 0.264 0.000 2.032 336 K HA -0.168 4.152 4.320 0.001 0.000 0.209 336 K C 2.134 178.786 176.600 0.086 0.000 1.048 336 K CA 2.391 58.758 56.287 0.133 0.000 0.927 336 K CB -0.960 31.599 32.500 0.098 0.000 0.712 336 K HN -0.048 nan 8.250 nan 0.000 0.441 337 A N 0.392 123.266 122.820 0.090 0.000 1.883 337 A HA -0.147 4.173 4.320 0.001 0.000 0.217 337 A C 2.365 179.979 177.584 0.050 0.000 1.186 337 A CA 2.396 54.465 52.037 0.053 0.000 0.624 337 A CB -1.157 17.874 19.000 0.052 0.000 0.822 337 A HN 0.319 nan 8.150 nan 0.000 0.444 338 V N -3.171 116.790 119.914 0.079 0.000 2.323 338 V HA -0.144 3.977 4.120 0.001 0.000 0.244 338 V C 2.182 178.296 176.094 0.033 0.000 1.041 338 V CA 2.577 64.910 62.300 0.056 0.000 1.025 338 V CB -1.881 29.976 31.823 0.058 0.000 0.656 338 V HN 0.379 nan 8.190 nan 0.000 0.451 339 T N 0.806 115.378 114.554 0.029 0.000 2.778 339 T HA -0.170 4.181 4.350 0.001 0.000 0.269 339 T C 1.859 176.564 174.700 0.008 0.000 1.050 339 T CA 2.418 64.522 62.100 0.007 0.000 1.137 339 T CB -0.570 68.297 68.868 -0.002 0.000 0.860 339 T HN 0.732 nan 8.240 nan 0.000 0.468 340 T N 1.791 116.352 114.554 0.012 0.000 2.896 340 T HA 0.179 4.529 4.350 0.001 0.000 0.263 340 T C 1.979 176.684 174.700 0.009 0.000 1.050 340 T CA 0.459 62.559 62.100 -0.001 0.000 1.140 340 T CB -0.260 68.598 68.868 -0.016 0.000 0.877 340 T HN 0.257 nan 8.240 nan 0.000 0.457 341 L N 0.869 122.104 121.223 0.021 0.000 2.042 341 L HA -0.125 4.216 4.340 0.001 0.000 0.210 341 L C 2.551 179.466 176.870 0.074 0.000 1.076 341 L CA 1.505 56.381 54.840 0.060 0.000 0.749 341 L CB -0.462 41.641 42.059 0.074 0.000 0.893 341 L HN 0.314 nan 8.230 nan 0.000 0.432 342 E N -0.865 119.362 120.200 0.045 0.000 2.482 342 E HA -0.123 4.228 4.350 0.001 0.000 0.196 342 E C 0.161 176.779 176.600 0.030 0.000 1.047 342 E CA -0.032 56.389 56.400 0.035 0.000 0.869 342 E CB 0.101 29.811 29.700 0.017 0.000 0.836 342 E HN 0.243 nan 8.360 nan 0.000 0.520 343 D N 0.709 121.127 120.400 0.031 0.000 2.347 343 D HA 0.025 4.665 4.640 0.001 0.000 0.235 343 D C 0.302 176.624 176.300 0.037 0.000 1.149 343 D CA 0.012 54.026 54.000 0.023 0.000 0.850 343 D CB 0.950 41.757 40.800 0.012 0.000 1.061 343 D HN -0.043 nan 8.370 nan 0.000 0.487 344 E N 2.239 122.459 120.200 0.032 0.000 2.274 344 E HA -0.096 4.255 4.350 0.001 0.000 0.194 344 E C 1.682 178.305 176.600 0.038 0.000 0.996 344 E CA 0.708 57.131 56.400 0.038 0.000 0.840 344 E CB 0.170 29.886 29.700 0.027 0.000 0.772 344 E HN 0.567 nan 8.360 nan 0.000 0.491 345 A N 0.943 123.781 122.820 0.030 0.000 2.067 345 A HA -0.032 4.289 4.320 0.001 0.000 0.219 345 A C 1.025 178.629 177.584 0.033 0.000 1.158 345 A CA 0.532 52.585 52.037 0.028 0.000 0.661 345 A CB -0.316 18.696 19.000 0.020 0.000 0.801 345 A HN 0.079 nan 8.150 nan 0.000 0.452 346 L N 0.592 121.837 121.223 0.037 0.000 2.375 346 L HA 0.259 4.600 4.340 0.001 0.000 0.271 346 L C 0.175 177.083 176.870 0.063 0.000 1.107 346 L CA -0.698 54.163 54.840 0.035 0.000 0.806 346 L CB 0.758 42.825 42.059 0.014 0.000 1.146 346 L HN 0.262 nan 8.230 nan 0.000 0.447 347 E N 1.371 121.605 120.200 0.056 0.000 2.404 347 E HA -0.128 4.222 4.350 0.001 0.000 0.261 347 E C 0.337 177.014 176.600 0.128 0.000 1.074 347 E CA -0.047 56.410 56.400 0.096 0.000 0.917 347 E CB 0.960 30.701 29.700 0.069 0.000 0.965 347 E HN 0.699 nan 8.360 nan 0.000 0.433 348 W N 4.140 125.446 121.300 0.010 0.000 2.338 348 W HA -0.264 4.396 4.660 0.000 0.000 0.304 348 W C 1.521 178.051 176.519 0.017 0.000 1.212 348 W CA 1.798 59.150 57.345 0.012 0.000 1.264 348 W CB 0.075 29.541 29.460 0.009 0.000 1.142 348 W HN 0.564 nan 8.180 nan 0.000 0.512 349 K N -0.130 120.193 120.400 -0.127 0.000 2.362 349 K HA -0.096 4.224 4.320 0.001 0.000 0.200 349 K C 1.559 178.014 176.600 -0.242 0.000 1.046 349 K CA 1.399 57.545 56.287 -0.235 0.000 0.952 349 K CB -0.646 31.842 32.500 -0.021 0.000 0.753 349 K HN 0.086 nan 8.250 nan 0.000 0.466 350 V N 1.953 121.751 119.914 -0.193 0.000 2.446 350 V HA -0.127 3.994 4.120 0.001 0.000 0.244 350 V C 2.121 178.089 176.094 -0.211 0.000 1.039 350 V CA 1.385 63.598 62.300 -0.145 0.000 1.045 350 V CB -0.245 31.527 31.823 -0.085 0.000 0.681 350 V HN 0.324 nan 8.190 nan 0.000 0.459 351 K N -0.100 120.119 120.400 -0.302 0.000 2.097 351 K HA -0.183 4.137 4.320 0.001 0.000 0.206 351 K C 2.105 178.380 176.600 -0.543 0.000 1.049 351 K CA 1.430 57.495 56.287 -0.370 0.000 0.933 351 K CB -0.356 31.908 32.500 -0.393 0.000 0.717 351 K HN 0.269 nan 8.250 nan 0.000 0.442 352 L N 1.802 122.522 121.223 -0.839 0.000 2.023 352 L HA -0.115 4.225 4.340 0.001 0.000 0.205 352 L C 2.403 179.089 176.870 -0.307 0.000 1.073 352 L CA 1.693 56.124 54.840 -0.683 0.000 0.745 352 L CB -0.391 41.203 42.059 -0.775 0.000 0.900 352 L HN 0.151 nan 8.230 nan 0.000 0.435 353 E N -0.668 119.392 120.200 -0.234 0.000 2.114 353 E HA -0.336 4.014 4.350 0.001 0.000 0.199 353 E C 2.162 178.705 176.600 -0.094 0.000 1.008 353 E CA 2.199 58.528 56.400 -0.118 0.000 0.810 353 E CB -0.176 29.500 29.700 -0.039 0.000 0.739 353 E HN 0.458 nan 8.360 nan 0.000 0.456 354 M N 0.492 120.026 119.600 -0.109 0.000 2.132 354 M HA -0.084 4.397 4.480 0.001 0.000 0.263 354 M C 2.032 178.301 176.300 -0.052 0.000 1.065 354 M CA 1.892 57.152 55.300 -0.066 0.000 1.122 354 M CB -0.433 32.129 32.600 -0.063 0.000 1.365 354 M HN 0.122 nan 8.290 nan 0.000 0.411 355 A N 0.083 122.853 122.820 -0.084 0.000 1.902 355 A HA -0.164 4.156 4.320 0.001 0.000 0.217 355 A C 2.094 179.662 177.584 -0.027 0.000 1.181 355 A CA 1.991 53.999 52.037 -0.049 0.000 0.623 355 A CB -0.632 18.327 19.000 -0.068 0.000 0.818 355 A HN 0.564 nan 8.150 nan 0.000 0.443 356 M N -0.426 119.148 119.600 -0.042 0.000 2.086 356 M HA -0.182 4.299 4.480 0.001 0.000 0.261 356 M C 2.261 178.562 176.300 0.001 0.000 1.067 356 M CA 1.471 56.758 55.300 -0.022 0.000 1.116 356 M CB -1.694 30.884 32.600 -0.036 0.000 1.348 356 M HN 0.523 nan 8.290 nan 0.000 0.407 357 Q N -0.306 119.494 119.800 0.000 0.000 2.096 357 Q HA -0.179 4.162 4.340 0.001 0.000 0.208 357 Q C 2.057 178.099 176.000 0.070 0.000 0.993 357 Q CA 2.302 58.122 55.803 0.027 0.000 0.862 357 Q CB -0.566 28.177 28.738 0.008 0.000 0.915 357 Q HN 0.546 nan 8.270 nan 0.000 0.416 358 T N 1.107 115.693 114.554 0.053 0.000 2.701 358 T HA -0.127 4.223 4.350 0.001 0.000 0.263 358 T C 1.751 176.499 174.700 0.081 0.000 1.040 358 T CA 0.950 63.099 62.100 0.082 0.000 1.147 358 T CB -0.112 68.789 68.868 0.054 0.000 0.865 358 T HN 0.149 nan 8.240 nan 0.000 0.426 359 K N 1.024 121.450 120.400 0.044 0.000 2.001 359 K HA -0.094 4.227 4.320 0.001 0.000 0.214 359 K C 2.289 178.918 176.600 0.048 0.000 1.050 359 K CA 1.470 57.776 56.287 0.031 0.000 0.934 359 K CB -0.667 31.837 32.500 0.007 0.000 0.718 359 K HN 0.348 nan 8.250 nan 0.000 0.443 360 I N -0.026 120.577 120.570 0.055 0.000 2.091 360 I HA -0.349 3.822 4.170 0.001 0.000 0.239 360 I C 2.515 178.685 176.117 0.088 0.000 1.061 360 I CA 1.774 63.111 61.300 0.062 0.000 1.317 360 I CB -0.600 37.436 38.000 0.060 0.000 1.031 360 I HN 0.199 nan 8.210 nan 0.000 0.401 361 Y N 1.984 122.286 120.300 0.004 0.000 2.053 361 Y HA -0.366 4.184 4.550 0.001 0.000 0.277 361 Y C 3.007 178.909 175.900 0.003 0.000 1.159 361 Y CA 2.484 60.585 58.100 0.003 0.000 1.125 361 Y CB -0.838 37.621 38.460 -0.001 0.000 0.969 361 Y HN 0.355 nan 8.280 nan 0.000 0.492 362 T N -3.432 111.093 114.554 -0.049 0.000 2.915 362 T HA -0.144 4.207 4.350 0.001 0.000 0.269 362 T C 1.718 176.346 174.700 -0.120 0.000 1.071 362 T CA 1.697 63.713 62.100 -0.139 0.000 1.132 362 T CB -1.113 67.747 68.868 -0.013 0.000 0.878 362 T HN 0.554 nan 8.240 nan 0.000 0.479 363 T N -0.418 114.110 114.554 -0.043 0.000 2.894 363 T HA 0.008 4.358 4.350 0.001 0.000 0.258 363 T C 1.642 176.349 174.700 0.011 0.000 1.043 363 T CA 0.819 62.943 62.100 0.040 0.000 1.141 363 T CB -0.503 68.435 68.868 0.118 0.000 0.873 363 T HN 0.156 nan 8.240 nan 0.000 0.449 364 D N 1.088 121.463 120.400 -0.041 0.000 2.123 364 D HA -0.037 4.603 4.640 0.001 0.000 0.196 364 D C 2.127 178.360 176.300 -0.111 0.000 0.992 364 D CA 0.647 54.610 54.000 -0.061 0.000 0.833 364 D CB -0.407 40.359 40.800 -0.057 0.000 0.954 364 D HN 0.257 nan 8.370 nan 0.000 0.455 365 V N 0.319 120.098 119.914 -0.226 0.000 2.788 365 V HA -0.011 4.109 4.120 0.001 0.000 0.251 365 V C 2.196 178.203 176.094 -0.146 0.000 1.068 365 V CA 1.224 63.361 62.300 -0.270 0.000 1.090 365 V CB -0.056 31.383 31.823 -0.639 0.000 0.710 365 V HN 0.161 nan 8.190 nan 0.000 0.467 366 A N -0.201 122.565 122.820 -0.091 0.000 1.930 366 A HA -0.122 4.198 4.320 0.001 0.000 0.217 366 A C 2.325 179.931 177.584 0.036 0.000 1.175 366 A CA 1.795 53.832 52.037 0.001 0.000 0.627 366 A CB -0.501 18.542 19.000 0.072 0.000 0.815 366 A HN 0.326 nan 8.150 nan 0.000 0.443 367 V N 0.326 120.253 119.914 0.022 0.000 2.252 367 V HA -0.343 3.777 4.120 0.001 0.000 0.249 367 V C 2.394 178.491 176.094 0.005 0.000 1.056 367 V CA 2.483 64.790 62.300 0.011 0.000 1.022 367 V CB -1.022 30.797 31.823 -0.006 0.000 0.641 367 V HN 0.658 nan 8.190 nan 0.000 0.445 368 E N -1.070 119.122 120.200 -0.014 0.000 2.118 368 E HA -0.283 4.068 4.350 0.001 0.000 0.195 368 E C 2.235 178.837 176.600 0.004 0.000 0.992 368 E CA 1.685 58.077 56.400 -0.013 0.000 0.804 368 E CB -0.360 29.320 29.700 -0.032 0.000 0.741 368 E HN 0.712 nan 8.360 nan 0.000 0.458 369 C N 0.034 119.339 119.300 0.010 0.000 2.475 369 C HA -0.010 4.450 4.460 0.001 0.000 0.279 369 C C 2.614 177.659 174.990 0.092 0.000 1.322 369 C CA 0.239 59.281 59.018 0.041 0.000 1.734 369 C CB -0.610 27.141 27.740 0.019 0.000 2.005 369 C HN 0.181 nan 8.230 nan 0.000 0.495 370 V N 1.144 121.114 119.914 0.094 0.000 2.358 370 V HA -0.138 3.983 4.120 0.001 0.000 0.246 370 V C 2.292 178.434 176.094 0.080 0.000 1.047 370 V CA 2.266 64.647 62.300 0.135 0.000 1.035 370 V CB -0.535 31.368 31.823 0.133 0.000 0.658 370 V HN 0.552 nan 8.190 nan 0.000 0.452 371 I N 0.037 120.629 120.570 0.037 0.000 2.315 371 I HA -0.193 3.978 4.170 0.001 0.000 0.248 371 I C 2.179 178.283 176.117 -0.021 0.000 1.117 371 I CA 1.358 62.658 61.300 0.000 0.000 1.404 371 I CB -0.375 37.624 38.000 -0.002 0.000 1.071 371 I HN 0.302 nan 8.210 nan 0.000 0.419 372 D N 1.026 121.428 120.400 0.003 0.000 2.144 372 D HA -0.106 4.535 4.640 0.001 0.000 0.200 372 D C 2.286 178.583 176.300 -0.006 0.000 0.978 372 D CA 1.393 55.395 54.000 0.004 0.000 0.833 372 D CB -0.151 40.666 40.800 0.029 0.000 0.961 372 D HN 0.306 nan 8.370 nan 0.000 0.470 373 A N 0.749 123.581 122.820 0.019 0.000 1.883 373 A HA -0.205 4.116 4.320 0.001 0.000 0.217 373 A C 2.271 179.683 177.584 -0.286 0.000 1.186 373 A CA 1.512 53.550 52.037 0.002 0.000 0.624 373 A CB -0.570 18.551 19.000 0.200 0.000 0.822 373 A HN 0.161 nan 8.150 nan 0.000 0.444 374 M N -0.966 118.394 119.600 -0.399 0.000 2.086 374 M HA -0.171 4.309 4.480 0.001 0.000 0.261 374 M C 2.191 178.301 176.300 -0.317 0.000 1.067 374 M CA 1.843 56.803 55.300 -0.568 0.000 1.116 374 M CB -0.394 32.013 32.600 -0.322 0.000 1.348 374 M HN 0.327 nan 8.290 nan 0.000 0.407 375 K N 0.191 120.485 120.400 -0.175 0.000 2.147 375 K HA -0.109 4.212 4.320 0.001 0.000 0.205 375 K C 2.017 178.573 176.600 -0.073 0.000 1.049 375 K CA 1.434 57.658 56.287 -0.105 0.000 0.936 375 K CB -0.193 32.269 32.500 -0.065 0.000 0.722 375 K HN 0.310 nan 8.250 nan 0.000 0.446 376 A N 0.646 123.429 122.820 -0.060 0.000 1.930 376 A HA -0.058 4.262 4.320 0.001 0.000 0.215 376 A C 2.270 179.877 177.584 0.037 0.000 1.176 376 A CA 0.926 52.966 52.037 0.005 0.000 0.632 376 A CB -0.302 18.723 19.000 0.041 0.000 0.819 376 A HN 0.053 nan 8.150 nan 0.000 0.445 377 V N -0.785 119.086 119.914 -0.072 0.000 2.427 377 V HA 0.203 4.323 4.120 0.001 0.000 0.248 377 V C 1.801 177.842 176.094 -0.088 0.000 1.051 377 V CA 1.279 63.508 62.300 -0.118 0.000 1.048 377 V CB -1.666 29.867 31.823 -0.483 0.000 0.666 377 V HN 1.161 nan 8.190 nan 0.000 0.456 378 G N -0.784 107.942 108.800 -0.123 0.000 2.484 378 G HA2 -0.350 3.610 3.960 0.001 0.000 0.225 378 G HA3 -0.350 3.610 3.960 0.001 0.000 0.225 378 G C 0.361 175.203 174.900 -0.096 0.000 1.250 378 G CA 0.278 45.332 45.100 -0.076 0.000 0.926 378 G HN 0.159 nan 8.290 nan 0.000 0.581 379 M N 0.542 120.110 119.600 -0.054 0.000 2.202 379 M HA 0.071 4.551 4.480 0.001 0.000 0.262 379 M C 2.365 178.662 176.300 -0.004 0.000 1.063 379 M CA 2.777 58.057 55.300 -0.034 0.000 1.097 379 M CB -0.529 32.061 32.600 -0.016 0.000 1.382 379 M HN 0.558 nan 8.290 nan 0.000 0.413 380 K N -0.595 119.777 120.400 -0.046 0.000 2.211 380 K HA -0.143 4.177 4.320 0.001 0.000 0.204 380 K C 1.825 178.395 176.600 -0.050 0.000 1.047 380 K CA 1.623 57.870 56.287 -0.066 0.000 0.935 380 K CB -0.377 32.023 32.500 -0.168 0.000 0.728 380 K HN 0.589 nan 8.250 nan 0.000 0.452 381 S N -0.471 115.167 115.700 -0.102 0.000 2.507 381 S HA -0.152 4.318 4.470 0.001 0.000 0.235 381 S C 1.539 176.210 174.600 0.118 0.000 0.988 381 S CA 0.568 58.723 58.200 -0.075 0.000 0.944 381 S CB -0.205 62.701 63.200 -0.491 0.000 0.762 381 S HN 0.382 nan 8.310 nan 0.000 0.526 382 Y N 1.958 122.234 120.300 -0.040 0.000 2.458 382 Y HA 0.621 5.171 4.550 0.001 0.000 0.256 382 Y C 0.832 176.731 175.900 -0.003 0.000 1.159 382 Y CA -0.691 57.398 58.100 -0.018 0.000 1.261 382 Y CB -0.077 38.360 38.460 -0.038 0.000 1.119 382 Y HN 0.409 nan 8.280 nan 0.000 0.524 383 A N 0.469 123.301 122.820 0.021 0.000 2.303 383 A HA 0.350 4.671 4.320 0.001 0.000 0.317 383 A C 0.696 178.254 177.584 -0.043 0.000 1.149 383 A CA -0.662 51.355 52.037 -0.034 0.000 0.822 383 A CB 0.740 19.744 19.000 0.007 0.000 1.131 383 A HN 0.355 nan 8.150 nan 0.000 0.493 384 K N 0.693 121.054 120.400 -0.065 0.000 2.569 384 K HA -0.023 4.298 4.320 0.001 0.000 0.193 384 K C -0.044 176.528 176.600 -0.048 0.000 1.026 384 K CA 0.633 56.882 56.287 -0.062 0.000 1.093 384 K CB 0.154 32.612 32.500 -0.070 0.000 0.849 384 K HN 0.794 nan 8.250 nan 0.000 0.509 385 D N 0.001 120.380 120.400 -0.035 0.000 2.336 385 D HA -0.003 4.638 4.640 0.001 0.000 0.228 385 D C 0.354 176.631 176.300 -0.039 0.000 1.120 385 D CA 0.142 54.122 54.000 -0.034 0.000 0.839 385 D CB 0.229 41.017 40.800 -0.020 0.000 0.932 385 D HN 0.066 nan 8.370 nan 0.000 0.509 386 M N -0.647 118.927 119.600 -0.043 0.000 2.658 386 M HA 0.212 4.692 4.480 0.001 0.000 0.295 386 M C 0.553 176.772 176.300 -0.134 0.000 1.248 386 M CA -0.790 54.466 55.300 -0.074 0.000 0.843 386 M CB 2.464 35.095 32.600 0.052 0.000 1.749 386 M HN -0.331 nan 8.290 nan 0.000 0.464 387 S N 0.249 115.765 115.700 -0.306 0.000 2.481 387 S HA -0.000 4.471 4.470 0.001 0.000 0.231 387 S C 1.299 175.744 174.600 -0.257 0.000 0.996 387 S CA 1.032 59.049 58.200 -0.305 0.000 0.942 387 S CB -0.212 62.755 63.200 -0.389 0.000 0.768 387 S HN 0.487 nan 8.310 nan 0.000 0.520 388 F N 1.901 121.818 119.950 -0.056 0.000 2.134 388 F HA 0.012 4.539 4.527 0.001 0.000 0.299 388 F C -0.517 175.252 175.800 -0.052 0.000 1.097 388 F CA 0.574 58.548 58.000 -0.043 0.000 1.264 388 F CB -2.085 36.894 39.000 -0.036 0.000 1.001 388 F HN 0.179 nan 8.300 nan 0.000 0.479 389 P HA -0.206 nan 4.420 nan 0.000 0.215 389 P C 1.563 178.838 177.300 -0.041 0.000 1.153 389 P CA 1.709 64.797 63.100 -0.019 0.000 0.853 389 P CB -0.149 31.491 31.700 -0.101 0.000 0.788 390 R N 0.050 120.516 120.500 -0.056 0.000 2.083 390 R HA -0.118 4.223 4.340 0.001 0.000 0.237 390 R C 2.224 178.468 176.300 -0.092 0.000 1.137 390 R CA 1.482 57.535 56.100 -0.080 0.000 0.951 390 R CB -0.983 29.272 30.300 -0.076 0.000 0.851 390 R HN 0.142 nan 8.270 nan 0.000 0.434 391 L N 0.734 121.923 121.223 -0.056 0.000 2.083 391 L HA -0.197 4.144 4.340 0.001 0.000 0.209 391 L C 2.525 179.378 176.870 -0.027 0.000 1.083 391 L CA 0.682 55.505 54.840 -0.029 0.000 0.752 391 L CB -0.534 41.534 42.059 0.015 0.000 0.899 391 L HN 0.290 nan 8.230 nan 0.000 0.433 392 L N 0.025 121.249 121.223 0.002 0.000 2.027 392 L HA -0.174 4.166 4.340 0.001 0.000 0.206 392 L C 2.319 179.145 176.870 -0.074 0.000 1.074 392 L CA 1.809 56.647 54.840 -0.004 0.000 0.745 392 L CB -0.785 41.295 42.059 0.035 0.000 0.898 392 L HN 0.233 nan 8.230 nan 0.000 0.433 393 N N -0.087 118.554 118.700 -0.098 0.000 2.084 393 N HA -0.216 4.525 4.740 0.001 0.000 0.190 393 N C 1.767 177.132 175.510 -0.243 0.000 1.030 393 N CA 1.787 54.752 53.050 -0.142 0.000 0.849 393 N CB -0.203 38.210 38.487 -0.124 0.000 1.012 393 N HN 0.536 nan 8.380 nan 0.000 0.423 394 E N 0.575 120.580 120.200 -0.325 0.000 2.058 394 E HA -0.134 4.216 4.350 0.001 0.000 0.194 394 E C 1.932 178.173 176.600 -0.599 0.000 0.997 394 E CA 0.832 56.886 56.400 -0.576 0.000 0.801 394 E CB -0.064 29.315 29.700 -0.535 0.000 0.746 394 E HN 0.023 nan 8.360 nan 0.000 0.450 395 V N 0.659 120.347 119.914 -0.377 0.000 2.667 395 V HA -0.180 3.941 4.120 0.001 0.000 0.252 395 V C 1.845 177.720 176.094 -0.365 0.000 1.065 395 V CA 1.094 63.195 62.300 -0.333 0.000 1.083 395 V CB -0.116 31.702 31.823 -0.009 0.000 0.692 395 V HN 0.336 nan 8.190 nan 0.000 0.468 396 M N -1.462 117.964 119.600 -0.291 0.000 2.460 396 M HA -0.115 4.366 4.480 0.001 0.000 0.263 396 M C 2.244 178.371 176.300 -0.288 0.000 1.071 396 M CA 1.273 56.443 55.300 -0.217 0.000 1.096 396 M CB -1.984 30.528 32.600 -0.147 0.000 1.408 396 M HN 0.615 nan 8.290 nan 0.000 0.463 397 C N 0.242 119.248 119.300 -0.490 0.000 2.432 397 C HA -0.214 4.246 4.460 0.001 0.000 0.277 397 C C 2.589 177.265 174.990 -0.524 0.000 1.249 397 C CA 0.811 59.481 59.018 -0.579 0.000 1.725 397 C CB -1.010 26.272 27.740 -0.763 0.000 2.028 397 C HN 0.521 nan 8.230 nan 0.000 0.477 398 Y N 2.343 122.436 120.300 -0.345 0.000 2.114 398 Y HA -0.073 4.478 4.550 0.001 0.000 0.282 398 Y C 0.131 176.086 175.900 0.091 0.000 1.165 398 Y CA 1.708 59.743 58.100 -0.109 0.000 1.148 398 Y CB -2.584 35.855 38.460 -0.034 0.000 0.972 398 Y HN 0.413 nan 8.280 nan 0.000 0.504 399 P HA -0.080 nan 4.420 nan 0.000 0.226 399 P C 1.436 178.775 177.300 0.066 0.000 1.153 399 P CA 1.354 64.508 63.100 0.091 0.000 0.777 399 P CB -0.020 31.698 31.700 0.030 0.000 0.794 400 L N -1.423 119.827 121.223 0.045 0.000 2.130 400 L HA 0.094 4.434 4.340 0.001 0.000 0.200 400 L C 1.991 178.880 176.870 0.031 0.000 1.075 400 L CA 0.555 55.381 54.840 -0.023 0.000 0.768 400 L CB -0.636 41.350 42.059 -0.121 0.000 0.933 400 L HN -0.010 nan 8.230 nan 0.000 0.451 401 F N 0.415 120.269 119.950 -0.159 0.000 2.251 401 F HA 0.428 4.956 4.527 0.001 0.000 0.302 401 F C 1.233 176.964 175.800 -0.115 0.000 1.143 401 F CA -0.421 57.475 58.000 -0.175 0.000 1.104 401 F CB -0.014 38.890 39.000 -0.160 0.000 1.516 401 F HN 0.086 nan 8.300 nan 0.000 0.511 402 E N -0.085 119.662 120.200 -0.756 0.000 2.113 402 E HA 0.075 4.426 4.350 0.001 0.000 0.203 402 E C 0.564 176.957 176.600 -0.347 0.000 1.346 402 E CA 1.466 57.521 56.400 -0.575 0.000 0.708 402 E CB -2.677 26.644 29.700 -0.632 0.000 1.085 402 E HN 2.449 nan 8.360 nan 0.000 0.338 403 G N -2.117 106.500 108.800 -0.305 0.000 3.313 403 G HA2 0.349 4.310 3.960 0.001 0.000 0.563 403 G HA3 0.349 4.310 3.960 0.001 0.000 0.563 403 G C 0.789 175.613 174.900 -0.127 0.000 1.037 403 G CA 0.387 45.339 45.100 -0.247 0.000 0.848 403 G HN 1.876 nan 8.290 nan 0.000 0.416 404 G N 1.364 110.105 108.800 -0.098 0.000 2.630 404 G HA2 0.352 4.312 3.960 0.001 0.000 0.236 404 G HA3 0.352 4.312 3.960 0.001 0.000 0.236 404 G C 1.010 175.890 174.900 -0.033 0.000 1.248 404 G CA 0.282 45.352 45.100 -0.051 0.000 0.844 404 G HN 0.691 nan 8.290 nan 0.000 0.588 405 N N 0.238 118.931 118.700 -0.013 0.000 2.216 405 N HA -0.098 4.643 4.740 0.001 0.000 0.183 405 N C 2.160 177.665 175.510 -0.009 0.000 1.017 405 N CA 0.488 53.535 53.050 -0.005 0.000 0.861 405 N CB -0.063 38.430 38.487 0.009 0.000 0.986 405 N HN 0.365 nan 8.380 nan 0.000 0.428 406 I N 0.572 121.135 120.570 -0.011 0.000 2.193 406 I HA -0.038 4.133 4.170 0.001 0.000 0.240 406 I C 2.377 178.489 176.117 -0.009 0.000 1.084 406 I CA 1.108 62.402 61.300 -0.010 0.000 1.365 406 I CB -1.694 36.299 38.000 -0.011 0.000 1.064 406 I HN 0.081 nan 8.210 nan 0.000 0.410 407 G N 0.208 109.001 108.800 -0.012 0.000 2.395 407 G HA2 -0.012 3.949 3.960 0.001 0.000 0.214 407 G HA3 -0.012 3.949 3.960 0.001 0.000 0.214 407 G C 1.755 176.658 174.900 0.005 0.000 1.177 407 G CA 0.373 45.471 45.100 -0.003 0.000 0.794 407 G HN 0.263 nan 8.290 nan 0.000 0.532 408 L N -1.041 120.177 121.223 -0.007 0.000 2.546 408 L HA 0.268 4.608 4.340 0.001 0.000 0.182 408 L C 2.958 179.825 176.870 -0.006 0.000 1.167 408 L CA -0.165 54.675 54.840 0.000 0.000 0.845 408 L CB -0.111 41.929 42.059 -0.031 0.000 1.134 408 L HN -0.118 nan 8.230 nan 0.000 0.500 409 R N 0.671 121.159 120.500 -0.020 0.000 2.096 409 R HA -0.067 4.273 4.340 0.001 0.000 0.235 409 R C 2.147 178.439 176.300 -0.015 0.000 1.127 409 R CA 1.168 57.258 56.100 -0.017 0.000 0.968 409 R CB -0.849 29.441 30.300 -0.017 0.000 0.861 409 R HN 0.320 nan 8.270 nan 0.000 0.440 410 R N 0.530 121.022 120.500 -0.013 0.000 2.120 410 R HA -0.011 4.330 4.340 0.001 0.000 0.234 410 R C 2.114 178.398 176.300 -0.026 0.000 1.123 410 R CA 0.997 57.086 56.100 -0.017 0.000 0.975 410 R CB -0.090 30.203 30.300 -0.012 0.000 0.866 410 R HN 0.147 nan 8.270 nan 0.000 0.446 411 R N 0.721 121.210 120.500 -0.018 0.000 2.093 411 R HA -0.043 4.298 4.340 0.001 0.000 0.224 411 R C 2.042 178.325 176.300 -0.028 0.000 1.101 411 R CA 1.022 57.109 56.100 -0.021 0.000 0.979 411 R CB -0.413 29.882 30.300 -0.009 0.000 0.877 411 R HN 0.416 nan 8.270 nan 0.000 0.441 412 Q N 0.487 120.277 119.800 -0.016 0.000 2.079 412 Q HA -0.048 4.293 4.340 0.001 0.000 0.200 412 Q C 2.142 178.113 176.000 -0.049 0.000 0.974 412 Q CA 1.520 57.315 55.803 -0.014 0.000 0.840 412 Q CB -0.088 28.658 28.738 0.013 0.000 0.898 412 Q HN 0.244 nan 8.270 nan 0.000 0.430 413 M N 0.296 119.861 119.600 -0.059 0.000 2.200 413 M HA -0.226 4.255 4.480 0.001 0.000 0.265 413 M C 2.240 178.458 176.300 -0.137 0.000 1.066 413 M CA 1.467 56.711 55.300 -0.094 0.000 1.127 413 M CB 0.011 32.567 32.600 -0.073 0.000 1.379 413 M HN 0.147 nan 8.290 nan 0.000 0.420 414 Q N 0.435 120.170 119.800 -0.108 0.000 2.077 414 Q HA -0.281 4.060 4.340 0.001 0.000 0.206 414 Q C 2.174 178.090 176.000 -0.140 0.000 0.989 414 Q CA 2.987 58.716 55.803 -0.124 0.000 0.853 414 Q CB -0.172 28.517 28.738 -0.081 0.000 0.907 414 Q HN 0.649 nan 8.270 nan 0.000 0.418 415 R N -0.070 120.369 120.500 -0.103 0.000 2.080 415 R HA -0.126 4.215 4.340 0.001 0.000 0.236 415 R C 2.285 178.510 176.300 -0.125 0.000 1.137 415 R CA 1.876 57.921 56.100 -0.092 0.000 0.943 415 R CB -1.789 28.479 30.300 -0.053 0.000 0.846 415 R HN 0.270 nan 8.270 nan 0.000 0.431 416 V N 1.299 121.128 119.914 -0.142 0.000 2.287 416 V HA -0.345 3.775 4.120 0.001 0.000 0.248 416 V C 2.744 178.596 176.094 -0.402 0.000 1.053 416 V CA 2.530 64.728 62.300 -0.171 0.000 1.027 416 V CB -0.599 31.147 31.823 -0.129 0.000 0.646 416 V HN 0.604 nan 8.190 nan 0.000 0.447 417 M N 0.142 119.377 119.600 -0.609 0.000 2.229 417 M HA -0.077 4.403 4.480 0.001 0.000 0.264 417 M C 2.306 178.242 176.300 -0.608 0.000 1.063 417 M CA 1.852 56.468 55.300 -1.140 0.000 1.114 417 M CB -0.593 31.507 32.600 -0.834 0.000 1.387 417 M HN 0.364 nan 8.290 nan 0.000 0.420 418 A N 0.750 123.382 122.820 -0.314 0.000 2.019 418 A HA 0.044 4.365 4.320 0.001 0.000 0.219 418 A C 1.185 178.711 177.584 -0.096 0.000 1.164 418 A CA 0.526 52.466 52.037 -0.162 0.000 0.644 418 A CB -0.777 18.155 19.000 -0.114 0.000 0.805 418 A HN 0.374 nan 8.150 nan 0.000 0.449 419 L N 0.705 121.876 121.223 -0.087 0.000 2.525 419 L HA -0.035 4.305 4.340 0.001 0.000 0.278 419 L C 1.376 178.265 176.870 0.033 0.000 1.218 419 L CA -0.294 54.539 54.840 -0.011 0.000 0.878 419 L CB 0.245 42.314 42.059 0.016 0.000 1.127 419 L HN 0.490 nan 8.230 nan 0.000 0.492 420 E N 1.778 121.995 120.200 0.028 0.000 2.118 420 E HA -0.227 4.124 4.350 0.001 0.000 0.195 420 E C 0.585 177.216 176.600 0.053 0.000 0.992 420 E CA 1.600 58.020 56.400 0.034 0.000 0.804 420 E CB -0.056 29.657 29.700 0.021 0.000 0.741 420 E HN 0.763 nan 8.360 nan 0.000 0.458 421 D N -0.473 119.963 120.400 0.059 0.000 2.402 421 D HA -0.096 4.545 4.640 0.001 0.000 0.216 421 D C 0.064 176.404 176.300 0.067 0.000 1.128 421 D CA -0.604 53.425 54.000 0.048 0.000 0.833 421 D CB -0.920 39.900 40.800 0.033 0.000 0.971 421 D HN 0.173 nan 8.370 nan 0.000 0.503 422 Y N 2.007 122.279 120.300 -0.047 0.000 2.881 422 Y HA -0.039 4.512 4.550 0.001 0.000 0.335 422 Y C -0.182 175.664 175.900 -0.090 0.000 1.263 422 Y CA 0.450 58.504 58.100 -0.076 0.000 1.572 422 Y CB 0.404 38.810 38.460 -0.090 0.000 1.237 422 Y HN -0.090 nan 8.280 nan 0.000 0.568 423 E N 8.988 128.824 120.200 -0.605 0.000 2.207 423 E HA 0.146 4.497 4.350 0.001 0.000 0.250 423 E C -1.853 174.148 176.600 -0.998 0.000 0.890 423 E CA -2.001 54.011 56.400 -0.648 0.000 0.749 423 E CB 1.224 30.762 29.700 -0.270 0.000 1.193 423 E HN 0.550 nan 8.360 nan 0.000 0.423 424 P HA -0.158 nan 4.420 nan 0.000 0.219 424 P C 0.027 176.692 177.300 -1.058 0.000 1.146 424 P CA 1.245 63.522 63.100 -1.373 0.000 0.808 424 P CB 0.117 30.922 31.700 -1.492 0.000 0.779 425 W N -1.484 119.728 121.300 -0.146 0.000 2.966 425 W HA 0.572 5.232 4.660 0.000 0.000 0.406 425 W C 1.842 178.337 176.519 -0.040 0.000 1.027 425 W CA -0.277 57.045 57.345 -0.040 0.000 1.930 425 W CB -0.267 29.273 29.460 0.132 0.000 1.144 425 W HN -0.129 nan 8.180 nan 0.000 0.626 426 A N 0.970 123.807 122.820 0.028 0.000 1.930 426 A HA -0.022 4.299 4.320 0.001 0.000 0.217 426 A C 2.163 179.759 177.584 0.021 0.000 1.175 426 A CA 1.919 53.968 52.037 0.019 0.000 0.627 426 A CB -0.715 18.250 19.000 -0.058 0.000 0.815 426 A HN 0.234 nan 8.150 nan 0.000 0.443 427 A N -1.472 121.348 122.820 -0.001 0.000 2.172 427 A HA 0.068 4.388 4.320 0.001 0.000 0.216 427 A C 2.016 179.578 177.584 -0.036 0.000 1.154 427 A CA 2.006 54.034 52.037 -0.015 0.000 0.701 427 A CB -0.512 18.474 19.000 -0.023 0.000 0.789 427 A HN 0.429 nan 8.150 nan 0.000 0.465 428 T N -2.957 111.560 114.554 -0.063 0.000 3.085 428 T HA 0.154 4.504 4.350 0.001 0.000 0.241 428 T C 0.981 175.534 174.700 -0.245 0.000 0.988 428 T CA 0.627 62.574 62.100 -0.256 0.000 1.117 428 T CB -0.073 68.472 68.868 -0.540 0.000 0.978 428 T HN 0.520 nan 8.240 nan 0.000 0.454 429 Y N 1.237 121.575 120.300 0.064 0.000 2.531 429 Y HA 0.453 5.003 4.550 0.001 0.000 0.249 429 Y C 1.460 177.380 175.900 0.033 0.000 1.168 429 Y CA -0.395 57.730 58.100 0.041 0.000 1.226 429 Y CB 0.622 39.113 38.460 0.052 0.000 1.177 429 Y HN 0.401 nan 8.280 nan 0.000 0.527 430 G N 1.043 109.924 108.800 0.136 0.000 2.877 430 G HA2 -0.036 3.924 3.960 0.001 0.000 0.279 430 G HA3 -0.036 3.924 3.960 0.001 0.000 0.279 430 G C -0.095 174.849 174.900 0.074 0.000 1.431 430 G CA -0.003 45.146 45.100 0.082 0.000 0.883 430 G HN 0.936 nan 8.290 nan 0.000 0.547 431 S N 0.000 115.725 115.700 0.042 0.000 2.498 431 S HA 0.000 4.471 4.470 0.001 0.000 0.327 431 S CA 0.000 58.217 58.200 0.028 0.000 1.107 431 S CB 0.000 63.218 63.200 0.030 0.000 0.593 431 S HN 0.000 nan 8.310 nan 0.000 0.517