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 3d9f_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMAAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE DGGNIGLRRR QMQRVMALED YEPWAATYGS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.988 176.094 -0.177 0.000 1.182 2 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 2 V CB 0.000 31.740 31.823 -0.139 0.000 1.184 3 D N 2.865 123.063 120.400 -0.337 0.000 2.990 3 D HA 0.583 5.227 4.640 0.007 0.000 0.227 3 D C -0.561 175.503 176.300 -0.394 0.000 1.249 3 D CA -0.298 53.564 54.000 -0.231 0.000 0.891 3 D CB 1.983 42.710 40.800 -0.122 0.000 1.647 3 D HN 0.512 nan 8.370 nan 0.000 0.530 4 F N 1.032 121.028 119.950 0.077 0.000 2.682 4 F HA 0.285 4.816 4.527 0.007 0.000 0.308 4 F C 1.253 177.138 175.800 0.143 0.000 1.093 4 F CA -0.289 57.797 58.000 0.143 0.000 1.244 4 F CB 0.612 39.692 39.000 0.133 0.000 1.052 4 F HN -0.084 nan 8.300 nan 0.000 0.573 5 K N 1.961 122.479 120.400 0.197 0.000 2.326 5 K HA 0.309 4.634 4.320 0.007 0.000 0.275 5 K C -0.348 176.295 176.600 0.072 0.000 1.018 5 K CA -0.047 56.321 56.287 0.134 0.000 0.962 5 K CB 0.784 33.335 32.500 0.084 0.000 0.953 5 K HN 0.077 nan 8.250 nan 0.000 0.475 6 L N 2.334 123.594 121.223 0.063 0.000 2.307 6 L HA 0.192 4.536 4.340 0.007 0.000 0.282 6 L C 0.667 177.525 176.870 -0.019 0.000 1.051 6 L CA -0.573 54.258 54.840 -0.014 0.000 0.804 6 L CB 1.553 43.614 42.059 0.004 0.000 1.197 6 L HN 0.745 nan 8.230 nan 0.000 0.431 7 S N 1.950 117.616 115.700 -0.056 0.000 2.614 7 S HA 0.287 4.762 4.470 0.007 0.000 0.265 7 S C -1.899 172.699 174.600 -0.003 0.000 1.303 7 S CA -1.115 57.073 58.200 -0.020 0.000 1.000 7 S CB 1.053 64.246 63.200 -0.012 0.000 0.935 7 S HN 0.408 nan 8.310 nan 0.000 0.551 8 P HA -0.165 nan 4.420 nan 0.000 0.216 8 P C 1.751 179.078 177.300 0.044 0.000 1.154 8 P CA 1.949 65.068 63.100 0.031 0.000 0.865 8 P CB -0.235 31.484 31.700 0.031 0.000 0.789 9 S N -1.620 114.121 115.700 0.068 0.000 2.428 9 S HA -0.142 4.332 4.470 0.007 0.000 0.230 9 S C 2.037 176.719 174.600 0.136 0.000 1.014 9 S CA 0.718 58.993 58.200 0.125 0.000 0.957 9 S CB -1.000 62.306 63.200 0.177 0.000 0.784 9 S HN 0.170 nan 8.310 nan 0.000 0.499 10 Q N 0.902 120.684 119.800 -0.030 0.000 2.046 10 Q HA 0.148 4.492 4.340 0.007 0.000 0.200 10 Q C 2.214 178.173 176.000 -0.067 0.000 0.975 10 Q CA 1.491 57.142 55.803 -0.255 0.000 0.836 10 Q CB -0.415 28.070 28.738 -0.422 0.000 0.896 10 Q HN 0.531 nan 8.270 nan 0.000 0.428 11 L N 0.446 121.661 121.223 -0.013 0.000 2.083 11 L HA -0.212 4.133 4.340 0.007 0.000 0.209 11 L C 2.410 179.319 176.870 0.065 0.000 1.083 11 L CA 1.144 56.005 54.840 0.036 0.000 0.752 11 L CB -0.304 41.779 42.059 0.041 0.000 0.899 11 L HN 0.250 nan 8.230 nan 0.000 0.433 12 E N 0.726 120.967 120.200 0.070 0.000 2.072 12 E HA -0.179 4.175 4.350 0.007 0.000 0.191 12 E C 2.124 178.800 176.600 0.126 0.000 0.985 12 E CA 1.423 57.880 56.400 0.095 0.000 0.801 12 E CB -0.115 29.633 29.700 0.079 0.000 0.750 12 E HN 0.324 nan 8.360 nan 0.000 0.452 13 A N 1.200 124.089 122.820 0.115 0.000 1.908 13 A HA -0.234 4.091 4.320 0.007 0.000 0.218 13 A C 2.351 180.033 177.584 0.162 0.000 1.181 13 A CA 1.945 54.061 52.037 0.133 0.000 0.627 13 A CB -0.734 18.361 19.000 0.160 0.000 0.818 13 A HN 0.318 nan 8.150 nan 0.000 0.445 14 R N -0.583 119.993 120.500 0.126 0.000 2.080 14 R HA -0.171 4.173 4.340 0.007 0.000 0.236 14 R C 2.509 178.897 176.300 0.148 0.000 1.137 14 R CA 1.731 57.911 56.100 0.134 0.000 0.943 14 R CB -0.358 30.009 30.300 0.111 0.000 0.846 14 R HN 0.542 nan 8.270 nan 0.000 0.431 15 R N -0.363 120.220 120.500 0.139 0.000 2.083 15 R HA -0.225 4.120 4.340 0.007 0.000 0.237 15 R C 2.418 178.815 176.300 0.161 0.000 1.137 15 R CA 2.045 58.224 56.100 0.131 0.000 0.951 15 R CB -0.690 29.681 30.300 0.118 0.000 0.851 15 R HN 0.492 nan 8.270 nan 0.000 0.434 16 H N 0.168 119.301 119.070 0.105 0.000 2.353 16 H HA -0.063 4.497 4.556 0.007 0.000 0.300 16 H C 1.659 177.077 175.328 0.150 0.000 1.090 16 H CA 1.859 57.983 56.048 0.127 0.000 1.327 16 H CB -0.004 29.825 29.762 0.111 0.000 1.383 16 H HN 0.370 nan 8.280 nan 0.000 0.508 17 A N 1.044 124.024 122.820 0.267 0.000 1.902 17 A HA -0.174 4.151 4.320 0.007 0.000 0.217 17 A C 2.507 180.191 177.584 0.167 0.000 1.181 17 A CA 1.484 53.657 52.037 0.226 0.000 0.623 17 A CB -0.579 18.554 19.000 0.221 0.000 0.818 17 A HN 0.560 nan 8.150 nan 0.000 0.443 18 Q N -0.635 119.242 119.800 0.129 0.000 2.030 18 Q HA -0.166 4.179 4.340 0.007 0.000 0.204 18 Q C 2.517 178.545 176.000 0.047 0.000 0.986 18 Q CA 1.492 57.348 55.803 0.088 0.000 0.843 18 Q CB -0.449 28.337 28.738 0.081 0.000 0.904 18 Q HN 0.670 nan 8.270 nan 0.000 0.420 19 A N 0.857 123.699 122.820 0.037 0.000 1.884 19 A HA -0.253 4.072 4.320 0.007 0.000 0.219 19 A C 1.906 179.469 177.584 -0.035 0.000 1.197 19 A CA 1.750 53.789 52.037 0.004 0.000 0.637 19 A CB -1.035 17.971 19.000 0.010 0.000 0.827 19 A HN 0.490 nan 8.150 nan 0.000 0.450 20 F N 0.809 120.625 119.950 -0.224 0.000 2.134 20 F HA -0.045 4.486 4.527 0.007 0.000 0.299 20 F C 2.515 178.217 175.800 -0.164 0.000 1.097 20 F CA 1.258 59.070 58.000 -0.312 0.000 1.264 20 F CB -0.469 38.274 39.000 -0.429 0.000 1.001 20 F HN 0.258 nan 8.300 nan 0.000 0.479 21 A N 0.407 123.181 122.820 -0.076 0.000 1.877 21 A HA -0.238 4.086 4.320 0.007 0.000 0.216 21 A C 2.013 179.484 177.584 -0.187 0.000 1.186 21 A CA 2.161 54.119 52.037 -0.132 0.000 0.620 21 A CB -1.231 17.780 19.000 0.019 0.000 0.822 21 A HN 0.615 nan 8.150 nan 0.000 0.443 22 N N -0.900 117.729 118.700 -0.119 0.000 2.106 22 N HA -0.123 4.622 4.740 0.007 0.000 0.188 22 N C 1.885 177.322 175.510 -0.123 0.000 1.029 22 N CA 1.896 54.889 53.050 -0.096 0.000 0.848 22 N CB -0.182 38.277 38.487 -0.047 0.000 1.007 22 N HN 0.685 nan 8.380 nan 0.000 0.423 23 T N -2.446 112.020 114.554 -0.147 0.000 3.044 23 T HA 0.134 4.488 4.350 0.007 0.000 0.255 23 T C 1.711 176.310 174.700 -0.168 0.000 1.073 23 T CA 0.348 62.376 62.100 -0.120 0.000 1.125 23 T CB -0.029 68.800 68.868 -0.065 0.000 0.908 23 T HN -0.096 nan 8.240 nan 0.000 0.480 24 V N 0.423 120.126 119.914 -0.351 0.000 2.721 24 V HA 0.257 4.382 4.120 0.007 0.000 0.236 24 V C 2.401 178.329 176.094 -0.277 0.000 1.116 24 V CA 0.216 62.300 62.300 -0.361 0.000 1.148 24 V CB -0.438 30.928 31.823 -0.761 0.000 0.886 24 V HN 0.239 nan 8.190 nan 0.000 0.490 25 L N 1.380 122.323 121.223 -0.467 0.000 2.093 25 L HA -0.112 4.232 4.340 0.007 0.000 0.208 25 L C 2.827 179.531 176.870 -0.276 0.000 1.085 25 L CA 2.643 57.280 54.840 -0.338 0.000 0.755 25 L CB -1.362 40.532 42.059 -0.275 0.000 0.904 25 L HN 0.659 nan 8.230 nan 0.000 0.435 26 T N -3.724 110.702 114.554 -0.212 0.000 2.946 26 T HA -0.233 4.121 4.350 0.007 0.000 0.271 26 T C 1.717 176.309 174.700 -0.179 0.000 1.104 26 T CA 1.239 63.239 62.100 -0.168 0.000 1.114 26 T CB -0.313 68.481 68.868 -0.123 0.000 0.867 26 T HN 0.287 nan 8.240 nan 0.000 0.513 27 K N 0.597 120.893 120.400 -0.174 0.000 2.393 27 K HA 0.474 4.798 4.320 0.007 0.000 0.193 27 K C 2.521 178.951 176.600 -0.284 0.000 1.026 27 K CA 0.429 56.649 56.287 -0.112 0.000 1.064 27 K CB -0.032 32.511 32.500 0.073 0.000 0.833 27 K HN 0.413 nan 8.250 nan 0.000 0.521 28 A N 0.876 123.289 122.820 -0.679 0.000 1.930 28 A HA -0.163 4.162 4.320 0.007 0.000 0.217 28 A C 2.200 179.359 177.584 -0.709 0.000 1.175 28 A CA 1.809 53.146 52.037 -1.167 0.000 0.627 28 A CB -0.545 17.862 19.000 -0.987 0.000 0.815 28 A HN 0.229 nan 8.150 nan 0.000 0.443 29 S N -0.300 114.958 115.700 -0.736 0.000 2.368 29 S HA -0.081 4.393 4.470 0.007 0.000 0.225 29 S C 2.202 176.354 174.600 -0.746 0.000 1.030 29 S CA 1.542 59.043 58.200 -1.164 0.000 0.999 29 S CB -0.493 62.340 63.200 -0.612 0.000 0.844 29 S HN 0.846 nan 8.310 nan 0.000 0.459 30 A N 1.361 123.947 122.820 -0.389 0.000 1.986 30 A HA -0.144 4.180 4.320 0.007 0.000 0.220 30 A C 2.073 179.562 177.584 -0.160 0.000 1.171 30 A CA 1.804 53.713 52.037 -0.213 0.000 0.640 30 A CB -0.485 18.446 19.000 -0.114 0.000 0.811 30 A HN 0.597 nan 8.150 nan 0.000 0.451 31 E N -0.956 119.160 120.200 -0.140 0.000 2.102 31 E HA -0.087 4.267 4.350 0.007 0.000 0.190 31 E C 1.939 178.563 176.600 0.041 0.000 0.971 31 E CA 1.527 57.936 56.400 0.015 0.000 0.821 31 E CB -0.655 29.173 29.700 0.213 0.000 0.777 31 E HN 0.983 nan 8.360 nan 0.000 0.460 32 Y N 0.149 120.461 120.300 0.021 0.000 2.420 32 Y HA 0.203 4.757 4.550 0.008 0.000 0.292 32 Y C 2.256 178.164 175.900 0.013 0.000 1.119 32 Y CA 0.672 58.789 58.100 0.028 0.000 1.229 32 Y CB -0.404 38.072 38.460 0.028 0.000 1.026 32 Y HN -0.213 nan 8.280 nan 0.000 0.554 33 S N 0.618 116.274 115.700 -0.074 0.000 2.400 33 S HA -0.199 4.275 4.470 0.007 0.000 0.232 33 S C 1.932 176.549 174.600 0.029 0.000 1.025 33 S CA 1.975 60.170 58.200 -0.008 0.000 0.993 33 S CB -0.728 62.389 63.200 -0.140 0.000 0.808 33 S HN 0.811 nan 8.310 nan 0.000 0.478 34 T N -0.859 113.705 114.554 0.016 0.000 3.100 34 T HA 0.142 4.497 4.350 0.007 0.000 0.253 34 T C 0.656 175.381 174.700 0.042 0.000 1.118 34 T CA -0.048 62.064 62.100 0.020 0.000 1.058 34 T CB 0.020 68.891 68.868 0.005 0.000 0.953 34 T HN 0.078 nan 8.240 nan 0.000 0.515 35 Q N 1.693 121.537 119.800 0.073 0.000 2.382 35 Q HA 0.299 4.644 4.340 0.007 0.000 0.229 35 Q C 1.185 177.226 176.000 0.068 0.000 1.006 35 Q CA -0.045 55.803 55.803 0.076 0.000 0.916 35 Q CB 1.364 30.165 28.738 0.105 0.000 1.235 35 Q HN 0.646 nan 8.270 nan 0.000 0.512 36 K N -0.587 119.846 120.400 0.055 0.000 2.242 36 K HA 0.031 4.355 4.320 0.007 0.000 0.200 36 K C 0.024 176.652 176.600 0.048 0.000 1.050 36 K CA 0.813 57.127 56.287 0.044 0.000 0.981 36 K CB 0.328 32.848 32.500 0.033 0.000 0.795 36 K HN 0.547 nan 8.250 nan 0.000 0.477 37 D N -0.789 119.646 120.400 0.057 0.000 2.652 37 D HA 0.006 4.651 4.640 0.007 0.000 0.285 37 D C 0.541 176.886 176.300 0.076 0.000 1.173 37 D CA -0.784 53.250 54.000 0.057 0.000 0.981 37 D CB 0.973 41.802 40.800 0.048 0.000 1.440 37 D HN -0.105 nan 8.370 nan 0.000 0.485 38 Q N -0.664 119.180 119.800 0.074 0.000 2.030 38 Q HA -0.092 4.253 4.340 0.007 0.000 0.204 38 Q C 1.898 177.981 176.000 0.137 0.000 0.986 38 Q CA 1.756 57.612 55.803 0.088 0.000 0.843 38 Q CB -0.531 28.247 28.738 0.067 0.000 0.904 38 Q HN 0.495 nan 8.270 nan 0.000 0.420 39 L N -0.016 121.285 121.223 0.131 0.000 1.990 39 L HA -0.205 4.139 4.340 0.007 0.000 0.213 39 L C 2.141 179.120 176.870 0.181 0.000 1.072 39 L CA 2.474 57.413 54.840 0.165 0.000 0.755 39 L CB -1.067 41.004 42.059 0.021 0.000 0.889 39 L HN 0.240 nan 8.230 nan 0.000 0.432 40 S N -0.361 115.402 115.700 0.105 0.000 2.374 40 S HA -0.236 4.239 4.470 0.007 0.000 0.227 40 S C 1.982 176.664 174.600 0.138 0.000 1.037 40 S CA 1.612 59.869 58.200 0.094 0.000 1.024 40 S CB -0.487 62.753 63.200 0.067 0.000 0.861 40 S HN 0.469 nan 8.310 nan 0.000 0.456 41 R N -0.112 120.485 120.500 0.161 0.000 2.066 41 R HA -0.035 4.310 4.340 0.007 0.000 0.232 41 R C 2.138 178.577 176.300 0.232 0.000 1.131 41 R CA 1.433 57.645 56.100 0.186 0.000 0.955 41 R CB -0.529 29.849 30.300 0.130 0.000 0.851 41 R HN 0.428 nan 8.270 nan 0.000 0.432 42 F N 2.402 122.418 119.950 0.110 0.000 2.069 42 F HA -0.259 4.272 4.527 0.006 0.000 0.298 42 F C 2.158 178.150 175.800 0.320 0.000 1.113 42 F CA 1.743 59.850 58.000 0.179 0.000 1.214 42 F CB -0.422 38.657 39.000 0.132 0.000 0.978 42 F HN -0.021 nan 8.300 nan 0.000 0.474 43 Q N 0.040 119.896 119.800 0.092 0.000 2.135 43 Q HA -0.175 4.169 4.340 0.007 0.000 0.204 43 Q C 2.368 178.346 176.000 -0.036 0.000 0.981 43 Q CA 1.516 57.309 55.803 -0.016 0.000 0.856 43 Q CB -0.596 28.160 28.738 0.031 0.000 0.902 43 Q HN 0.546 nan 8.270 nan 0.000 0.425 44 A N 0.173 123.039 122.820 0.076 0.000 2.125 44 A HA -0.143 4.181 4.320 0.007 0.000 0.219 44 A C 2.070 179.799 177.584 0.241 0.000 1.156 44 A CA 1.516 53.633 52.037 0.133 0.000 0.671 44 A CB -0.454 18.662 19.000 0.193 0.000 0.794 44 A HN 0.252 nan 8.150 nan 0.000 0.459 45 T N -1.282 113.412 114.554 0.233 0.000 3.043 45 T HA -0.017 4.337 4.350 0.007 0.000 0.263 45 T C 1.920 176.786 174.700 0.277 0.000 1.094 45 T CA 0.875 63.214 62.100 0.398 0.000 1.127 45 T CB -0.209 68.867 68.868 0.348 0.000 0.905 45 T HN 0.623 nan 8.240 nan 0.000 0.490 46 R N 1.391 121.760 120.500 -0.217 0.000 2.134 46 R HA -0.147 4.197 4.340 0.007 0.000 0.248 46 R C -1.036 175.052 176.300 -0.354 0.000 1.143 46 R CA 2.011 57.628 56.100 -0.804 0.000 0.957 46 R CB -0.974 28.555 30.300 -1.286 0.000 0.867 46 R HN 0.305 nan 8.270 nan 0.000 0.441 47 P HA -0.102 nan 4.420 nan 0.000 0.222 47 P C 0.383 177.447 177.300 -0.394 0.000 1.147 47 P CA 1.254 64.110 63.100 -0.406 0.000 0.790 47 P CB -0.026 31.323 31.700 -0.586 0.000 0.780 48 F N -3.253 116.753 119.950 0.092 0.000 2.270 48 F HA 0.005 4.536 4.527 0.007 0.000 0.295 48 F C 2.403 178.383 175.800 0.301 0.000 1.087 48 F CA 0.541 58.641 58.000 0.167 0.000 1.365 48 F CB -1.326 37.756 39.000 0.137 0.000 1.056 48 F HN -0.150 nan 8.300 nan 0.000 0.506 49 Y N 1.446 121.956 120.300 0.350 0.000 2.181 49 Y HA -0.269 4.286 4.550 0.009 0.000 0.288 49 Y C 2.778 178.818 175.900 0.234 0.000 1.146 49 Y CA 1.754 60.063 58.100 0.348 0.000 1.164 49 Y CB -0.281 38.483 38.460 0.507 0.000 0.982 49 Y HN -0.082 nan 8.280 nan 0.000 0.515 50 R N 0.796 121.449 120.500 0.255 0.000 2.094 50 R HA -0.204 4.140 4.340 0.007 0.000 0.239 50 R C 2.033 178.398 176.300 0.108 0.000 1.137 50 R CA 2.217 58.385 56.100 0.112 0.000 0.943 50 R CB -0.575 29.720 30.300 -0.008 0.000 0.850 50 R HN 0.246 nan 8.270 nan 0.000 0.433 51 E N -0.053 120.245 120.200 0.164 0.000 2.153 51 E HA -0.124 4.230 4.350 0.007 0.000 0.194 51 E C 1.823 178.669 176.600 0.409 0.000 0.988 51 E CA 1.303 57.888 56.400 0.308 0.000 0.811 51 E CB -0.269 29.631 29.700 0.333 0.000 0.746 51 E HN 0.523 nan 8.360 nan 0.000 0.466 52 A N 0.682 123.641 122.820 0.231 0.000 1.873 52 A HA -0.114 4.211 4.320 0.007 0.000 0.215 52 A C 2.597 180.087 177.584 -0.157 0.000 1.186 52 A CA 1.278 53.214 52.037 -0.169 0.000 0.616 52 A CB -0.636 18.261 19.000 -0.173 0.000 0.823 52 A HN 0.129 nan 8.150 nan 0.000 0.442 53 V N 0.244 120.076 119.914 -0.137 0.000 2.255 53 V HA -0.299 3.825 4.120 0.007 0.000 0.247 53 V C 2.637 178.729 176.094 -0.003 0.000 1.051 53 V CA 2.382 64.634 62.300 -0.080 0.000 1.018 53 V CB -0.845 30.955 31.823 -0.037 0.000 0.641 53 V HN 0.649 nan 8.190 nan 0.000 0.445 54 R N -0.813 119.714 120.500 0.044 0.000 2.139 54 R HA -0.214 4.130 4.340 0.007 0.000 0.243 54 R C 2.031 178.329 176.300 -0.004 0.000 1.145 54 R CA 1.879 57.998 56.100 0.033 0.000 0.976 54 R CB -0.226 30.109 30.300 0.059 0.000 0.866 54 R HN 0.642 nan 8.270 nan 0.000 0.449 55 H N -1.903 117.166 119.070 -0.002 0.000 2.539 55 H HA 0.185 4.745 4.556 0.007 0.000 0.267 55 H C 1.002 176.347 175.328 0.029 0.000 0.982 55 H CA 0.858 56.931 56.048 0.041 0.000 1.146 55 H CB 0.927 30.653 29.762 -0.060 0.000 1.382 55 H HN 0.527 nan 8.280 nan 0.000 0.577 56 G N 0.048 108.873 108.800 0.040 0.000 2.157 56 G HA2 -0.277 3.687 3.960 0.007 0.000 0.239 56 G HA3 -0.277 3.687 3.960 0.007 0.000 0.239 56 G C 1.046 175.923 174.900 -0.039 0.000 0.982 56 G CA 0.425 45.517 45.100 -0.014 0.000 0.650 56 G HN 0.404 nan 8.290 nan 0.000 0.527 57 L N 0.244 121.428 121.223 -0.065 0.000 2.240 57 L HA 0.126 4.471 4.340 0.007 0.000 0.211 57 L C 2.676 179.515 176.870 -0.051 0.000 1.106 57 L CA 0.586 55.374 54.840 -0.087 0.000 0.793 57 L CB -0.307 41.629 42.059 -0.204 0.000 0.927 57 L HN 0.263 nan 8.230 nan 0.000 0.446 58 I N -0.147 120.393 120.570 -0.050 0.000 2.406 58 I HA -0.202 3.972 4.170 0.007 0.000 0.249 58 I C 2.428 178.584 176.117 0.064 0.000 1.122 58 I CA 1.193 62.507 61.300 0.023 0.000 1.431 58 I CB -0.865 37.158 38.000 0.038 0.000 1.087 58 I HN 0.267 nan 8.210 nan 0.000 0.424 59 K N 1.495 121.917 120.400 0.038 0.000 2.097 59 K HA -0.087 4.237 4.320 0.007 0.000 0.206 59 K C 1.958 178.564 176.600 0.010 0.000 1.049 59 K CA 1.363 57.672 56.287 0.037 0.000 0.933 59 K CB 0.053 32.562 32.500 0.014 0.000 0.717 59 K HN 0.239 nan 8.250 nan 0.000 0.442 60 A N 0.570 123.383 122.820 -0.012 0.000 2.239 60 A HA -0.066 4.258 4.320 0.007 0.000 0.209 60 A C 1.482 179.059 177.584 -0.011 0.000 1.171 60 A CA 0.662 52.682 52.037 -0.028 0.000 0.768 60 A CB -0.096 18.876 19.000 -0.047 0.000 0.790 60 A HN 0.298 nan 8.150 nan 0.000 0.478 61 Q N -0.567 119.238 119.800 0.008 0.000 2.432 61 Q HA 0.111 4.456 4.340 0.007 0.000 0.205 61 Q C -0.044 175.951 176.000 -0.010 0.000 0.945 61 Q CA 0.505 56.312 55.803 0.008 0.000 0.924 61 Q CB -0.120 28.632 28.738 0.023 0.000 1.016 61 Q HN 0.387 nan 8.270 nan 0.000 0.503 62 V N 2.565 122.476 119.914 -0.005 0.000 2.448 62 V HA 0.298 4.423 4.120 0.007 0.000 0.295 62 V C -2.306 173.777 176.094 -0.018 0.000 1.025 62 V CA -2.269 60.026 62.300 -0.008 0.000 0.859 62 V CB 1.728 33.563 31.823 0.020 0.000 0.988 62 V HN -0.047 nan 8.190 nan 0.000 0.431 63 P HA 0.155 nan 4.420 nan 0.000 0.266 63 P C 1.098 178.382 177.300 -0.027 0.000 1.193 63 P CA 0.253 63.335 63.100 -0.030 0.000 0.770 63 P CB 0.711 32.395 31.700 -0.027 0.000 0.836 64 I N 4.324 124.871 120.570 -0.038 0.000 2.151 64 I HA -0.216 3.959 4.170 0.007 0.000 0.243 64 I C -0.626 175.477 176.117 -0.023 0.000 1.080 64 I CA 1.967 63.246 61.300 -0.035 0.000 1.339 64 I CB -1.528 36.443 38.000 -0.048 0.000 1.039 64 I HN 0.482 nan 8.210 nan 0.000 0.409 65 P HA -0.094 nan 4.420 nan 0.000 0.231 65 P C 0.952 178.248 177.300 -0.007 0.000 1.158 65 P CA 0.979 64.070 63.100 -0.014 0.000 0.763 65 P CB 0.109 31.800 31.700 -0.015 0.000 0.805 66 L N -2.035 119.185 121.223 -0.005 0.000 2.769 66 L HA 0.420 4.764 4.340 0.007 0.000 0.240 66 L C 1.639 178.517 176.870 0.014 0.000 1.163 66 L CA 0.587 55.430 54.840 0.005 0.000 0.962 66 L CB -0.875 41.186 42.059 0.003 0.000 1.258 66 L HN 0.131 nan 8.230 nan 0.000 0.513 67 G N -1.625 107.179 108.800 0.006 0.000 2.234 67 G HA2 -0.242 3.722 3.960 0.007 0.000 0.235 67 G HA3 -0.242 3.722 3.960 0.007 0.000 0.235 67 G C 0.825 175.730 174.900 0.007 0.000 0.997 67 G CA -0.014 45.092 45.100 0.010 0.000 0.623 67 G HN 0.621 nan 8.290 nan 0.000 0.514 68 G N -0.655 108.148 108.800 0.005 0.000 2.489 68 G HA2 0.541 4.506 3.960 0.007 0.000 0.271 68 G HA3 0.541 4.506 3.960 0.007 0.000 0.271 68 G C 1.003 175.889 174.900 -0.023 0.000 1.427 68 G CA 1.426 46.526 45.100 -0.000 0.000 1.057 68 G HN 1.290 nan 8.290 nan 0.000 0.532 69 T N -2.858 111.674 114.554 -0.037 0.000 3.170 69 T HA 0.307 4.661 4.350 0.007 0.000 0.288 69 T C 0.831 175.477 174.700 -0.091 0.000 0.992 69 T CA -0.248 61.814 62.100 -0.064 0.000 0.909 69 T CB -0.187 68.640 68.868 -0.069 0.000 1.133 69 T HN 0.403 nan 8.240 nan 0.000 0.530 70 M N 2.670 122.224 119.600 -0.076 0.000 2.356 70 M HA 0.156 4.640 4.480 0.007 0.000 0.348 70 M C 0.735 176.945 176.300 -0.150 0.000 1.595 70 M CA 0.531 55.775 55.300 -0.092 0.000 1.095 70 M CB 0.426 32.993 32.600 -0.054 0.000 1.963 70 M HN 0.190 nan 8.290 nan 0.000 0.459 71 E N 2.552 122.587 120.200 -0.274 0.000 2.371 71 E HA 0.038 4.393 4.350 0.007 0.000 0.194 71 E C 0.012 176.422 176.600 -0.317 0.000 1.012 71 E CA 0.476 56.608 56.400 -0.447 0.000 0.860 71 E CB 0.198 29.315 29.700 -0.971 0.000 0.811 71 E HN 0.874 nan 8.360 nan 0.000 0.502 72 S N -1.568 114.045 115.700 -0.145 0.000 2.719 72 S HA 0.050 4.525 4.470 0.007 0.000 0.272 72 S C -0.007 174.618 174.600 0.042 0.000 0.964 72 S CA -0.845 57.360 58.200 0.008 0.000 0.944 72 S CB -0.244 63.025 63.200 0.115 0.000 1.199 72 S HN 0.038 nan 8.310 nan 0.000 0.461 73 L N 1.180 122.413 121.223 0.016 0.000 2.240 73 L HA 0.072 4.417 4.340 0.007 0.000 0.211 73 L C 2.418 179.270 176.870 -0.029 0.000 1.106 73 L CA 0.822 55.665 54.840 0.005 0.000 0.793 73 L CB -0.571 41.491 42.059 0.006 0.000 0.927 73 L HN 0.653 nan 8.230 nan 0.000 0.446 74 V N -0.497 119.354 119.914 -0.104 0.000 2.307 74 V HA -0.298 3.827 4.120 0.007 0.000 0.245 74 V C 2.354 178.299 176.094 -0.249 0.000 1.045 74 V CA 1.812 63.914 62.300 -0.330 0.000 1.024 74 V CB -0.675 30.810 31.823 -0.563 0.000 0.651 74 V HN 0.415 nan 8.190 nan 0.000 0.449 75 H N 0.062 119.026 119.070 -0.176 0.000 2.289 75 H HA -0.226 4.335 4.556 0.007 0.000 0.296 75 H C 2.321 177.623 175.328 -0.043 0.000 1.091 75 H CA 2.147 58.134 56.048 -0.101 0.000 1.274 75 H CB -0.198 29.519 29.762 -0.076 0.000 1.364 75 H HN 0.424 nan 8.280 nan 0.000 0.490 76 E N 0.405 120.667 120.200 0.104 0.000 2.097 76 E HA -0.180 4.174 4.350 0.007 0.000 0.196 76 E C 2.280 178.929 176.600 0.081 0.000 1.000 76 E CA 1.788 58.233 56.400 0.075 0.000 0.804 76 E CB -0.266 29.463 29.700 0.048 0.000 0.740 76 E HN 0.315 nan 8.360 nan 0.000 0.454 77 S N -0.411 115.328 115.700 0.064 0.000 2.355 77 S HA -0.085 4.390 4.470 0.007 0.000 0.222 77 S C 1.980 176.690 174.600 0.184 0.000 1.031 77 S CA 1.190 59.468 58.200 0.128 0.000 0.993 77 S CB -0.329 62.977 63.200 0.177 0.000 0.859 77 S HN 0.302 nan 8.310 nan 0.000 0.453 78 I N 1.208 121.864 120.570 0.144 0.000 2.163 78 I HA -0.219 3.956 4.170 0.007 0.000 0.243 78 I C 2.045 178.262 176.117 0.166 0.000 1.085 78 I CA 1.291 62.694 61.300 0.171 0.000 1.347 78 I CB -0.393 37.652 38.000 0.076 0.000 1.044 78 I HN 0.249 nan 8.210 nan 0.000 0.408 79 I N 0.315 120.974 120.570 0.148 0.000 2.179 79 I HA -0.297 3.877 4.170 0.007 0.000 0.242 79 I C 2.430 178.671 176.117 0.206 0.000 1.088 79 I CA 1.408 62.809 61.300 0.169 0.000 1.357 79 I CB -0.278 37.810 38.000 0.147 0.000 1.051 79 I HN 0.177 nan 8.210 nan 0.000 0.409 80 L N 0.265 121.609 121.223 0.202 0.000 2.079 80 L HA -0.243 4.102 4.340 0.007 0.000 0.210 80 L C 2.590 179.641 176.870 0.303 0.000 1.081 80 L CA 1.595 56.594 54.840 0.265 0.000 0.752 80 L CB -0.732 41.408 42.059 0.135 0.000 0.896 80 L HN 0.389 nan 8.230 nan 0.000 0.433 81 E N 0.199 120.526 120.200 0.212 0.000 2.072 81 E HA -0.223 4.131 4.350 0.007 0.000 0.191 81 E C 2.007 178.742 176.600 0.224 0.000 0.985 81 E CA 1.019 57.538 56.400 0.197 0.000 0.801 81 E CB 0.201 30.001 29.700 0.166 0.000 0.750 81 E HN 0.361 nan 8.360 nan 0.000 0.452 82 E N 0.489 120.814 120.200 0.208 0.000 2.077 82 E HA -0.178 4.177 4.350 0.007 0.000 0.193 82 E C 2.169 178.881 176.600 0.187 0.000 0.989 82 E CA 0.640 57.149 56.400 0.182 0.000 0.800 82 E CB -0.262 29.540 29.700 0.169 0.000 0.746 82 E HN 0.253 nan 8.360 nan 0.000 0.452 83 L N -0.286 121.076 121.223 0.233 0.000 1.994 83 L HA -0.108 4.236 4.340 0.007 0.000 0.208 83 L C 2.282 179.220 176.870 0.115 0.000 1.071 83 L CA 1.461 56.415 54.840 0.190 0.000 0.745 83 L CB -0.891 41.308 42.059 0.233 0.000 0.892 83 L HN 0.061 nan 8.230 nan 0.000 0.431 84 F N -0.662 119.367 119.950 0.133 0.000 2.407 84 F HA -0.035 4.496 4.527 0.007 0.000 0.299 84 F C 2.333 178.199 175.800 0.110 0.000 1.097 84 F CA 0.784 58.865 58.000 0.135 0.000 1.422 84 F CB -0.744 38.340 39.000 0.139 0.000 1.067 84 F HN 0.047 nan 8.300 nan 0.000 0.539 85 A N -0.801 122.163 122.820 0.241 0.000 2.172 85 A HA -0.002 4.323 4.320 0.007 0.000 0.216 85 A C 2.059 179.691 177.584 0.081 0.000 1.154 85 A CA 1.621 53.750 52.037 0.153 0.000 0.701 85 A CB -0.627 18.455 19.000 0.136 0.000 0.789 85 A HN 0.219 nan 8.150 nan 0.000 0.465 86 V N -1.508 118.438 119.914 0.053 0.000 2.840 86 V HA 0.203 4.327 4.120 0.007 0.000 0.234 86 V C 0.232 176.304 176.094 -0.037 0.000 1.159 86 V CA 1.069 63.367 62.300 -0.004 0.000 1.194 86 V CB 0.477 32.291 31.823 -0.015 0.000 0.971 86 V HN 0.525 nan 8.190 nan 0.000 0.494 87 E N -0.242 119.918 120.200 -0.066 0.000 2.367 87 E HA 0.330 4.684 4.350 0.007 0.000 0.292 87 E C -2.604 173.869 176.600 -0.213 0.000 0.900 87 E CA -1.504 54.838 56.400 -0.096 0.000 0.807 87 E CB 2.083 31.732 29.700 -0.086 0.000 1.337 87 E HN 0.069 nan 8.360 nan 0.000 0.394 88 P HA 0.112 nan 4.420 nan 0.000 0.233 88 P C -0.165 177.024 177.300 -0.185 0.000 1.167 88 P CA 0.411 63.258 63.100 -0.422 0.000 0.770 88 P CB 0.271 31.971 31.700 -0.001 0.000 0.837 89 A N -0.455 122.298 122.820 -0.112 0.000 2.511 89 A HA 0.290 4.614 4.320 0.007 0.000 0.242 89 A C 1.337 178.952 177.584 0.052 0.000 1.069 89 A CA 1.142 53.145 52.037 -0.055 0.000 0.763 89 A CB -0.902 17.998 19.000 -0.166 0.000 1.001 89 A HN 0.189 nan 8.150 nan 0.000 0.498 90 T N 1.472 116.146 114.554 0.201 0.000 12.209 90 T HA -0.293 4.061 4.350 0.007 0.000 0.417 90 T C 1.918 176.805 174.700 0.311 0.000 1.458 90 T CA 2.319 64.635 62.100 0.359 0.000 2.409 90 T CB -1.791 67.323 68.868 0.411 0.000 2.842 90 T HN 0.889 nan 8.240 nan 0.000 0.841 91 S N 0.570 116.341 115.700 0.119 0.000 2.365 91 S HA -0.100 4.375 4.470 0.007 0.000 0.225 91 S C 1.755 176.483 174.600 0.214 0.000 1.039 91 S CA 1.748 59.961 58.200 0.023 0.000 1.033 91 S CB -0.373 62.517 63.200 -0.516 0.000 0.887 91 S HN 0.549 nan 8.310 nan 0.000 0.447 92 I N 1.710 122.410 120.570 0.217 0.000 2.454 92 I HA -0.149 4.025 4.170 0.007 0.000 0.254 92 I C 1.995 178.313 176.117 0.334 0.000 1.156 92 I CA 1.381 62.932 61.300 0.419 0.000 1.433 92 I CB -0.582 37.631 38.000 0.356 0.000 1.082 92 I HN 0.198 nan 8.210 nan 0.000 0.432 93 T N 0.633 115.395 114.554 0.347 0.000 2.851 93 T HA 0.001 4.355 4.350 0.007 0.000 0.262 93 T C 1.994 176.967 174.700 0.455 0.000 1.043 93 T CA 1.560 63.877 62.100 0.363 0.000 1.140 93 T CB -0.233 68.895 68.868 0.433 0.000 0.872 93 T HN 0.285 nan 8.240 nan 0.000 0.446 94 I N 2.002 122.861 120.570 0.482 0.000 2.118 94 I HA -0.200 3.975 4.170 0.007 0.000 0.241 94 I C 2.715 178.988 176.117 0.261 0.000 1.070 94 I CA 1.446 62.961 61.300 0.359 0.000 1.327 94 I CB -0.773 37.368 38.000 0.235 0.000 1.034 94 I HN 0.186 nan 8.210 nan 0.000 0.405 95 V N -0.883 119.190 119.914 0.266 0.000 2.667 95 V HA -0.013 4.111 4.120 0.007 0.000 0.252 95 V C 2.531 178.697 176.094 0.120 0.000 1.065 95 V CA 1.352 63.765 62.300 0.188 0.000 1.083 95 V CB -1.029 30.925 31.823 0.219 0.000 0.692 95 V HN 0.318 nan 8.190 nan 0.000 0.468 96 A N 0.595 123.504 122.820 0.148 0.000 1.969 96 A HA -0.093 4.232 4.320 0.007 0.000 0.218 96 A C 2.317 179.919 177.584 0.029 0.000 1.169 96 A CA 2.293 54.375 52.037 0.074 0.000 0.635 96 A CB -1.132 17.917 19.000 0.082 0.000 0.810 96 A HN 0.530 nan 8.150 nan 0.000 0.445 97 T N 0.183 114.790 114.554 0.088 0.000 2.737 97 T HA -0.011 4.343 4.350 0.007 0.000 0.265 97 T C 2.276 176.941 174.700 -0.058 0.000 1.038 97 T CA 1.578 63.710 62.100 0.053 0.000 1.144 97 T CB -0.446 68.565 68.868 0.238 0.000 0.866 97 T HN 0.585 nan 8.240 nan 0.000 0.434 98 A N 1.329 124.143 122.820 -0.011 0.000 1.908 98 A HA -0.082 4.243 4.320 0.007 0.000 0.218 98 A C 2.233 179.745 177.584 -0.120 0.000 1.181 98 A CA 1.508 53.509 52.037 -0.061 0.000 0.627 98 A CB -0.880 18.113 19.000 -0.012 0.000 0.818 98 A HN 0.423 nan 8.150 nan 0.000 0.445 99 L N 0.104 121.252 121.223 -0.124 0.000 2.046 99 L HA -0.034 4.311 4.340 0.007 0.000 0.208 99 L C 2.368 179.093 176.870 -0.241 0.000 1.077 99 L CA 2.340 57.054 54.840 -0.211 0.000 0.747 99 L CB -1.063 40.854 42.059 -0.237 0.000 0.896 99 L HN 0.296 nan 8.230 nan 0.000 0.432 100 G N -0.684 108.000 108.800 -0.193 0.000 2.422 100 G HA2 -0.191 3.774 3.960 0.007 0.000 0.218 100 G HA3 -0.191 3.774 3.960 0.007 0.000 0.218 100 G C 1.547 176.302 174.900 -0.242 0.000 1.140 100 G CA 0.917 45.899 45.100 -0.196 0.000 0.775 100 G HN 0.438 nan 8.290 nan 0.000 0.545 101 L N -0.002 121.054 121.223 -0.279 0.000 2.313 101 L HA 0.064 4.408 4.340 0.007 0.000 0.214 101 L C 2.896 179.643 176.870 -0.205 0.000 1.119 101 L CA -0.021 54.642 54.840 -0.294 0.000 0.809 101 L CB -0.287 41.570 42.059 -0.337 0.000 0.933 101 L HN 0.123 nan 8.230 nan 0.000 0.449 102 M N 0.344 119.826 119.600 -0.197 0.000 2.065 102 M HA -0.128 4.356 4.480 0.007 0.000 0.259 102 M C -0.146 176.055 176.300 -0.164 0.000 1.069 102 M CA 2.170 57.367 55.300 -0.172 0.000 1.110 102 M CB -2.082 30.403 32.600 -0.190 0.000 1.328 102 M HN 0.030 nan 8.290 nan 0.000 0.405 103 P HA -0.073 nan 4.420 nan 0.000 0.218 103 P C 1.941 179.154 177.300 -0.145 0.000 1.148 103 P CA 1.022 64.024 63.100 -0.164 0.000 0.822 103 P CB -0.129 31.467 31.700 -0.172 0.000 0.784 104 V N -0.246 119.579 119.914 -0.148 0.000 2.323 104 V HA -0.199 3.926 4.120 0.007 0.000 0.244 104 V C 2.384 178.431 176.094 -0.078 0.000 1.041 104 V CA 1.457 63.690 62.300 -0.113 0.000 1.025 104 V CB -1.050 30.713 31.823 -0.099 0.000 0.656 104 V HN 0.030 nan 8.190 nan 0.000 0.451 105 I N -0.331 120.188 120.570 -0.086 0.000 2.315 105 I HA -0.283 3.892 4.170 0.007 0.000 0.251 105 I C 2.052 178.130 176.117 -0.065 0.000 1.125 105 I CA 1.704 62.964 61.300 -0.066 0.000 1.392 105 I CB -0.188 37.768 38.000 -0.074 0.000 1.065 105 I HN 0.285 nan 8.210 nan 0.000 0.424 106 L N -0.002 121.170 121.223 -0.085 0.000 2.513 106 L HA 0.060 4.404 4.340 0.007 0.000 0.222 106 L C 1.604 178.421 176.870 -0.089 0.000 1.096 106 L CA -0.443 54.343 54.840 -0.090 0.000 0.857 106 L CB -0.168 41.822 42.059 -0.115 0.000 1.026 106 L HN 0.455 nan 8.230 nan 0.000 0.469 107 C N -1.209 118.042 119.300 -0.083 0.000 2.705 107 C HA 0.095 4.560 4.460 0.007 0.000 0.348 107 C C 1.146 176.104 174.990 -0.054 0.000 1.386 107 C CA -0.589 58.384 59.018 -0.075 0.000 2.361 107 C CB 0.499 28.193 27.740 -0.077 0.000 2.486 107 C HN 0.321 nan 8.230 nan 0.000 0.728 108 D N 0.442 120.815 120.400 -0.046 0.000 2.463 108 D HA 0.115 4.759 4.640 0.007 0.000 0.224 108 D C 0.081 176.371 176.300 -0.016 0.000 1.174 108 D CA 0.492 54.473 54.000 -0.032 0.000 0.829 108 D CB 0.469 41.249 40.800 -0.033 0.000 0.993 108 D HN 0.621 nan 8.370 nan 0.000 0.497 109 S N 1.433 117.126 115.700 -0.011 0.000 2.474 109 S HA 0.301 4.776 4.470 0.007 0.000 0.320 109 S C -1.744 172.868 174.600 0.020 0.000 1.067 109 S CA -1.616 56.588 58.200 0.007 0.000 1.127 109 S CB 1.476 64.683 63.200 0.012 0.000 0.971 109 S HN -0.206 nan 8.310 nan 0.000 0.472 110 P HA -0.151 nan 4.420 nan 0.000 0.216 110 P C 1.680 179.001 177.300 0.035 0.000 1.150 110 P CA 1.313 64.426 63.100 0.022 0.000 0.843 110 P CB 0.037 31.745 31.700 0.014 0.000 0.787 111 S N -0.975 114.749 115.700 0.039 0.000 2.355 111 S HA -0.130 4.344 4.470 0.007 0.000 0.222 111 S C 1.946 176.592 174.600 0.077 0.000 1.031 111 S CA 0.897 59.124 58.200 0.045 0.000 0.993 111 S CB -1.623 61.600 63.200 0.039 0.000 0.859 111 S HN -0.016 nan 8.310 nan 0.000 0.453 112 L N 1.880 123.170 121.223 0.112 0.000 2.042 112 L HA -0.114 4.230 4.340 0.007 0.000 0.210 112 L C 2.821 179.846 176.870 0.257 0.000 1.076 112 L CA 1.911 56.887 54.840 0.226 0.000 0.749 112 L CB -0.820 41.339 42.059 0.166 0.000 0.893 112 L HN 0.395 nan 8.230 nan 0.000 0.432 113 Q N -0.961 118.921 119.800 0.135 0.000 2.030 113 Q HA -0.273 4.072 4.340 0.007 0.000 0.204 113 Q C 2.237 178.305 176.000 0.115 0.000 0.986 113 Q CA 1.951 57.821 55.803 0.111 0.000 0.843 113 Q CB -0.355 28.414 28.738 0.052 0.000 0.904 113 Q HN 0.578 nan 8.270 nan 0.000 0.420 114 E N 1.052 121.299 120.200 0.078 0.000 2.058 114 E HA -0.236 4.118 4.350 0.007 0.000 0.194 114 E C 2.010 178.633 176.600 0.039 0.000 0.997 114 E CA 1.110 57.541 56.400 0.052 0.000 0.801 114 E CB 0.056 29.773 29.700 0.029 0.000 0.746 114 E HN 0.178 nan 8.360 nan 0.000 0.450 115 K N -0.290 120.119 120.400 0.014 0.000 1.973 115 K HA -0.152 4.173 4.320 0.007 0.000 0.212 115 K C 1.959 178.490 176.600 -0.115 0.000 1.047 115 K CA 1.603 57.821 56.287 -0.115 0.000 0.937 115 K CB -0.273 32.077 32.500 -0.250 0.000 0.721 115 K HN 0.046 nan 8.250 nan 0.000 0.440 116 F N 0.870 120.863 119.950 0.071 0.000 2.558 116 F HA 0.052 4.581 4.527 0.005 0.000 0.298 116 F C 1.749 177.668 175.800 0.198 0.000 1.119 116 F CA 0.564 58.632 58.000 0.113 0.000 1.451 116 F CB 0.182 39.225 39.000 0.073 0.000 1.091 116 F HN 0.017 nan 8.300 nan 0.000 0.563 117 L N -0.641 120.764 121.223 0.304 0.000 2.554 117 L HA 0.015 4.360 4.340 0.007 0.000 0.225 117 L C 2.328 179.378 176.870 0.300 0.000 1.104 117 L CA 0.223 55.253 54.840 0.317 0.000 0.866 117 L CB -0.311 41.850 42.059 0.170 0.000 1.047 117 L HN 0.012 nan 8.230 nan 0.000 0.468 118 K N 1.426 121.930 120.400 0.173 0.000 2.020 118 K HA -0.198 4.127 4.320 0.007 0.000 0.212 118 K C -0.574 176.059 176.600 0.055 0.000 1.050 118 K CA 1.782 58.121 56.287 0.086 0.000 0.929 118 K CB -0.766 31.749 32.500 0.025 0.000 0.714 118 K HN 0.142 nan 8.250 nan 0.000 0.443 119 P HA -0.138 nan 4.420 nan 0.000 0.216 119 P C 0.740 177.907 177.300 -0.222 0.000 1.150 119 P CA 1.369 64.353 63.100 -0.193 0.000 0.837 119 P CB -0.061 31.386 31.700 -0.422 0.000 0.786 120 F N -0.957 119.041 119.950 0.080 0.000 2.615 120 F HA 0.082 4.613 4.527 0.006 0.000 0.297 120 F C 1.965 177.796 175.800 0.051 0.000 1.124 120 F CA 0.526 58.575 58.000 0.082 0.000 1.451 120 F CB -0.838 38.215 39.000 0.089 0.000 1.103 120 F HN -0.096 nan 8.300 nan 0.000 0.569 121 I N -2.554 118.122 120.570 0.177 0.000 3.956 121 I HA 0.142 4.316 4.170 0.007 0.000 0.333 121 I C 2.006 178.153 176.117 0.050 0.000 1.302 121 I CA 0.530 61.889 61.300 0.099 0.000 1.122 121 I CB -0.439 37.610 38.000 0.081 0.000 1.013 121 I HN 0.031 nan 8.210 nan 0.000 0.405 122 S N 1.458 117.179 115.700 0.035 0.000 2.423 122 S HA 0.081 4.556 4.470 0.007 0.000 0.231 122 S C 1.929 176.532 174.600 0.006 0.000 1.014 122 S CA 0.925 59.130 58.200 0.009 0.000 0.965 122 S CB -0.684 62.509 63.200 -0.012 0.000 0.785 122 S HN 0.879 nan 8.310 nan 0.000 0.495 123 G N 1.257 110.064 108.800 0.011 0.000 2.179 123 G HA2 -0.265 3.700 3.960 0.007 0.000 0.260 123 G HA3 -0.265 3.700 3.960 0.007 0.000 0.260 123 G C -0.184 174.718 174.900 0.004 0.000 0.977 123 G CA 0.455 45.558 45.100 0.005 0.000 0.641 123 G HN 1.021 nan 8.290 nan 0.000 0.533 124 E N -0.818 119.385 120.200 0.004 0.000 2.392 124 E HA 0.651 5.005 4.350 0.007 0.000 0.269 124 E C 0.711 177.321 176.600 0.016 0.000 0.924 124 E CA -0.399 56.004 56.400 0.005 0.000 0.784 124 E CB 1.830 31.527 29.700 -0.005 0.000 1.292 124 E HN 1.760 nan 8.360 nan 0.000 0.447 125 G N 1.408 110.224 108.800 0.025 0.000 2.698 125 G HA2 -0.244 3.721 3.960 0.007 0.000 0.233 125 G HA3 -0.244 3.721 3.960 0.007 0.000 0.233 125 G C -0.660 174.321 174.900 0.135 0.000 1.352 125 G CA 0.207 45.338 45.100 0.051 0.000 0.879 125 G HN 0.606 nan 8.290 nan 0.000 0.567 126 E N 1.139 121.475 120.200 0.226 0.000 3.898 126 E HA 0.392 4.746 4.350 0.007 0.000 0.219 126 E C -2.409 174.544 176.600 0.588 0.000 1.207 126 E CA -1.220 55.500 56.400 0.532 0.000 1.240 126 E CB 1.450 31.435 29.700 0.476 0.000 1.239 126 E HN 0.522 nan 8.360 nan 0.000 0.422 127 P HA 0.142 nan 4.420 nan 0.000 0.275 127 P C -0.492 177.029 177.300 0.368 0.000 1.227 127 P CA -0.182 62.980 63.100 0.103 0.000 0.781 127 P CB 1.224 32.611 31.700 -0.521 0.000 0.906 128 L N 2.006 123.410 121.223 0.302 0.000 2.346 128 L HA 0.797 5.142 4.340 0.007 0.000 0.274 128 L C 0.221 177.348 176.870 0.429 0.000 1.007 128 L CA -0.859 54.144 54.840 0.271 0.000 0.818 128 L CB 2.062 44.041 42.059 -0.132 0.000 1.284 128 L HN 0.401 nan 8.230 nan 0.000 0.424 129 A N 1.549 124.523 122.820 0.258 0.000 2.454 129 A HA 0.857 5.181 4.320 0.007 0.000 0.302 129 A C -0.954 176.628 177.584 -0.003 0.000 1.079 129 A CA -0.535 51.542 52.037 0.067 0.000 0.731 129 A CB 2.112 20.948 19.000 -0.274 0.000 1.299 129 A HN 0.510 nan 8.150 nan 0.000 0.413 130 S N 0.465 116.151 115.700 -0.023 0.000 2.566 130 S HA 0.493 4.968 4.470 0.007 0.000 0.273 130 S C -1.753 172.816 174.600 -0.053 0.000 1.157 130 S CA -0.479 57.701 58.200 -0.034 0.000 0.938 130 S CB 1.118 64.314 63.200 -0.007 0.000 1.087 130 S HN 1.581 nan 8.310 nan 0.000 0.474 131 L N 6.026 127.198 121.223 -0.086 0.000 2.268 131 L HA 0.591 4.936 4.340 0.007 0.000 0.289 131 L C -0.539 176.333 176.870 0.004 0.000 1.064 131 L CA 0.223 55.005 54.840 -0.096 0.000 0.824 131 L CB 0.181 42.093 42.059 -0.245 0.000 1.202 131 L HN 0.792 nan 8.230 nan 0.000 0.433 132 M N 5.657 125.275 119.600 0.030 0.000 2.435 132 M HA 0.194 4.678 4.480 0.007 0.000 0.344 132 M C 0.547 176.896 176.300 0.081 0.000 1.329 132 M CA -0.020 55.321 55.300 0.069 0.000 1.320 132 M CB 0.289 32.937 32.600 0.079 0.000 1.309 132 M HN 0.681 nan 8.290 nan 0.000 0.451 133 H N 0.395 119.473 119.070 0.012 0.000 2.373 133 H HA 0.265 4.826 4.556 0.008 0.000 0.290 133 H C 0.222 175.484 175.328 -0.110 0.000 0.989 133 H CA 0.264 56.266 56.048 -0.076 0.000 1.250 133 H CB 0.708 30.450 29.762 -0.034 0.000 1.477 133 H HN 0.463 nan 8.280 nan 0.000 0.551 134 S N 1.413 117.102 115.700 -0.017 0.000 2.573 134 S HA 0.096 4.571 4.470 0.007 0.000 0.277 134 S C -0.122 174.477 174.600 -0.003 0.000 1.346 134 S CA 0.135 58.331 58.200 -0.006 0.000 1.034 134 S CB 1.041 64.360 63.200 0.199 0.000 0.879 134 S HN 0.388 nan 8.310 nan 0.000 0.528 135 E N 1.008 121.212 120.200 0.007 0.000 2.393 135 E HA 0.250 4.604 4.350 0.007 0.000 0.273 135 E C -2.151 174.438 176.600 -0.019 0.000 0.918 135 E CA -2.167 54.211 56.400 -0.036 0.000 0.773 135 E CB 1.332 30.992 29.700 -0.067 0.000 1.275 135 E HN 0.177 nan 8.360 nan 0.000 0.451 136 P HA -0.169 nan 4.420 nan 0.000 0.216 136 P C 0.281 177.564 177.300 -0.030 0.000 1.150 136 P CA 1.540 64.549 63.100 -0.152 0.000 0.843 136 P CB 0.111 31.694 31.700 -0.196 0.000 0.787 137 N N -1.357 117.337 118.700 -0.010 0.000 2.398 137 N HA 0.217 4.962 4.740 0.007 0.000 0.188 137 N C 0.680 176.206 175.510 0.027 0.000 1.122 137 N CA 0.282 53.339 53.050 0.012 0.000 0.866 137 N CB 0.128 38.622 38.487 0.011 0.000 0.970 137 N HN 0.137 nan 8.380 nan 0.000 0.462 138 G N 0.207 109.028 108.800 0.035 0.000 2.661 138 G HA2 -0.196 3.768 3.960 0.007 0.000 0.685 138 G HA3 -0.196 3.768 3.960 0.007 0.000 0.685 138 G C 0.203 175.104 174.900 0.002 0.000 1.298 138 G CA -0.143 44.975 45.100 0.030 0.000 0.855 138 G HN 0.172 nan 8.290 nan 0.000 0.560 139 T N -3.367 111.182 114.554 -0.008 0.000 3.186 139 T HA 0.591 4.945 4.350 0.007 0.000 0.292 139 T C 2.166 176.937 174.700 0.118 0.000 0.915 139 T CA 1.435 63.527 62.100 -0.014 0.000 0.902 139 T CB 0.388 69.122 68.868 -0.225 0.000 1.192 139 T HN 2.133 nan 8.240 nan 0.000 0.563 140 A N 2.761 125.626 122.820 0.075 0.000 2.032 140 A HA -0.077 4.247 4.320 0.007 0.000 0.221 140 A C 1.643 179.327 177.584 0.167 0.000 1.165 140 A CA 1.732 53.825 52.037 0.094 0.000 0.645 140 A CB -0.762 18.257 19.000 0.033 0.000 0.807 140 A HN 0.662 nan 8.150 nan 0.000 0.453 141 N N -0.753 118.048 118.700 0.169 0.000 2.234 141 N HA 0.081 4.826 4.740 0.007 0.000 0.227 141 N C 0.980 176.587 175.510 0.161 0.000 1.151 141 N CA 0.140 53.264 53.050 0.124 0.000 0.865 141 N CB 0.206 38.731 38.487 0.064 0.000 1.066 141 N HN 0.816 nan 8.380 nan 0.000 0.515 142 W N 0.342 121.639 121.300 -0.005 0.000 2.364 142 W HA -0.028 4.636 4.660 0.007 0.000 0.281 142 W C 0.061 176.584 176.519 0.007 0.000 1.219 142 W CA 0.493 57.837 57.345 -0.002 0.000 1.220 142 W CB -0.705 28.759 29.460 0.008 0.000 1.127 142 W HN 0.091 nan 8.180 nan 0.000 0.556 143 L N 1.061 122.002 121.223 -0.469 0.000 2.700 143 L HA 0.202 4.547 4.340 0.007 0.000 0.234 143 L C 1.262 177.987 176.870 -0.240 0.000 1.156 143 L CA -0.057 54.466 54.840 -0.528 0.000 0.946 143 L CB -0.461 41.146 42.059 -0.753 0.000 1.216 143 L HN -0.110 nan 8.230 nan 0.000 0.493 144 Q N 2.609 122.333 119.800 -0.127 0.000 2.286 144 Q HA 0.030 4.375 4.340 0.007 0.000 0.265 144 Q C 0.045 176.007 176.000 -0.063 0.000 1.080 144 Q CA 0.016 55.775 55.803 -0.073 0.000 0.906 144 Q CB 0.643 29.363 28.738 -0.030 0.000 1.227 144 Q HN 0.101 nan 8.270 nan 0.000 0.409 145 K N 2.830 123.190 120.400 -0.065 0.000 2.451 145 K HA 0.070 4.395 4.320 0.007 0.000 0.280 145 K C 0.646 177.227 176.600 -0.032 0.000 1.020 145 K CA 1.182 57.439 56.287 -0.050 0.000 1.008 145 K CB 0.075 32.546 32.500 -0.049 0.000 0.917 145 K HN 0.922 nan 8.250 nan 0.000 0.478 146 G N 2.376 111.162 108.800 -0.023 0.000 2.176 146 G HA2 -0.227 3.738 3.960 0.007 0.000 0.253 146 G HA3 -0.227 3.738 3.960 0.007 0.000 0.253 146 G C 0.355 175.251 174.900 -0.008 0.000 0.979 146 G CA -0.079 45.013 45.100 -0.014 0.000 0.641 146 G HN 0.937 nan 8.290 nan 0.000 0.530 147 G N 0.013 108.808 108.800 -0.008 0.000 2.547 147 G HA2 0.650 4.614 3.960 0.007 0.000 0.291 147 G HA3 0.650 4.614 3.960 0.007 0.000 0.291 147 G C -0.367 174.539 174.900 0.010 0.000 1.211 147 G CA -0.247 44.854 45.100 0.003 0.000 0.950 147 G HN 0.086 nan 8.290 nan 0.000 0.504 148 P HA 0.058 nan 4.420 nan 0.000 0.223 148 P C 1.221 178.541 177.300 0.034 0.000 1.151 148 P CA 1.330 64.445 63.100 0.024 0.000 0.787 148 P CB -0.049 31.667 31.700 0.026 0.000 0.788 149 G N 0.301 109.128 108.800 0.046 0.000 2.796 149 G HA2 -0.246 3.719 3.960 0.007 0.000 0.226 149 G HA3 -0.246 3.719 3.960 0.007 0.000 0.226 149 G C -0.509 174.446 174.900 0.091 0.000 1.381 149 G CA -0.559 44.585 45.100 0.073 0.000 0.867 149 G HN 0.284 nan 8.290 nan 0.000 0.552 150 L N 0.540 121.838 121.223 0.125 0.000 2.543 150 L HA 0.026 4.370 4.340 0.007 0.000 0.285 150 L C 1.808 178.702 176.870 0.040 0.000 1.236 150 L CA 0.131 55.014 54.840 0.072 0.000 0.871 150 L CB 0.493 42.596 42.059 0.073 0.000 1.121 150 L HN 0.610 nan 8.230 nan 0.000 0.501 151 Q N 0.725 120.535 119.800 0.018 0.000 2.408 151 Q HA 0.065 4.410 4.340 0.007 0.000 0.205 151 Q C 0.213 176.230 176.000 0.028 0.000 0.919 151 Q CA 0.376 56.194 55.803 0.025 0.000 0.932 151 Q CB 0.227 28.979 28.738 0.023 0.000 1.058 151 Q HN 0.626 nan 8.270 nan 0.000 0.517 152 T N 2.630 117.191 114.554 0.011 0.000 2.739 152 T HA 0.256 4.611 4.350 0.007 0.000 0.298 152 T C 0.303 174.999 174.700 -0.006 0.000 0.929 152 T CA -0.177 61.926 62.100 0.005 0.000 1.014 152 T CB 0.602 69.455 68.868 -0.025 0.000 0.914 152 T HN 0.196 nan 8.240 nan 0.000 0.509 153 T N 0.429 114.991 114.554 0.013 0.000 2.945 153 T HA 0.847 5.201 4.350 0.007 0.000 0.286 153 T C -0.364 174.355 174.700 0.032 0.000 1.025 153 T CA -1.065 61.052 62.100 0.029 0.000 1.039 153 T CB 1.868 70.765 68.868 0.048 0.000 1.068 153 T HN 0.586 nan 8.240 nan 0.000 0.497 154 A N 1.722 124.586 122.820 0.073 0.000 2.435 154 A HA 0.908 5.232 4.320 0.007 0.000 0.304 154 A C -0.397 177.348 177.584 0.267 0.000 1.064 154 A CA -1.351 50.781 52.037 0.158 0.000 0.727 154 A CB 1.383 20.461 19.000 0.129 0.000 1.284 154 A HN 1.176 nan 8.150 nan 0.000 0.415 155 R N 0.794 121.465 120.500 0.285 0.000 2.698 155 R HA 0.640 4.984 4.340 0.007 0.000 0.275 155 R C -1.024 175.242 176.300 -0.056 0.000 1.001 155 R CA -0.860 55.338 56.100 0.164 0.000 0.896 155 R CB 1.635 31.963 30.300 0.047 0.000 1.218 155 R HN 0.510 nan 8.270 nan 0.000 0.462 156 K N 1.936 122.055 120.400 -0.468 0.000 2.297 156 K HA 0.312 4.637 4.320 0.007 0.000 0.286 156 K C -1.124 175.227 176.600 -0.416 0.000 1.053 156 K CA -0.525 55.243 56.287 -0.865 0.000 0.940 156 K CB 1.254 33.022 32.500 -1.221 0.000 1.019 156 K HN 0.452 nan 8.250 nan 0.000 0.475 157 V N 4.864 124.580 119.914 -0.330 0.000 2.357 157 V HA 0.376 4.500 4.120 0.007 0.000 0.281 157 V C 0.641 176.647 176.094 -0.147 0.000 1.015 157 V CA 0.091 62.282 62.300 -0.181 0.000 0.827 157 V CB 0.448 32.210 31.823 -0.102 0.000 1.018 157 V HN 1.196 nan 8.190 nan 0.000 0.432 158 G N 4.641 113.354 108.800 -0.145 0.000 2.531 158 G HA2 -0.339 3.626 3.960 0.007 0.000 0.274 158 G HA3 -0.339 3.626 3.960 0.007 0.000 0.274 158 G C 0.679 175.485 174.900 -0.157 0.000 1.159 158 G CA 0.694 45.724 45.100 -0.116 0.000 0.969 158 G HN 0.759 nan 8.290 nan 0.000 0.554 159 N N 2.266 120.906 118.700 -0.100 0.000 2.295 159 N HA 0.193 4.938 4.740 0.007 0.000 0.221 159 N C 0.237 175.741 175.510 -0.009 0.000 1.129 159 N CA 0.882 53.880 53.050 -0.087 0.000 0.836 159 N CB -0.097 38.368 38.487 -0.037 0.000 1.040 159 N HN 0.739 nan 8.380 nan 0.000 0.494 160 E N -1.011 119.153 120.200 -0.061 0.000 2.433 160 E HA 0.299 4.654 4.350 0.007 0.000 0.273 160 E C -1.518 174.997 176.600 -0.141 0.000 0.950 160 E CA -1.031 55.388 56.400 0.031 0.000 0.796 160 E CB 0.614 30.389 29.700 0.126 0.000 1.330 160 E HN 0.031 nan 8.360 nan 0.000 0.455 161 W N 0.484 121.804 121.300 0.032 0.000 2.551 161 W HA 0.526 5.189 4.660 0.004 0.000 0.330 161 W C -0.931 175.533 176.519 -0.092 0.000 1.063 161 W CA -0.687 56.650 57.345 -0.012 0.000 1.222 161 W CB 1.946 31.413 29.460 0.012 0.000 1.349 161 W HN 0.216 nan 8.180 nan 0.000 0.536 162 V N 5.468 125.434 119.914 0.086 0.000 2.304 162 V HA 0.295 4.420 4.120 0.007 0.000 0.278 162 V C 0.068 176.200 176.094 0.064 0.000 1.018 162 V CA -0.941 61.318 62.300 -0.068 0.000 0.814 162 V CB 0.197 31.861 31.823 -0.266 0.000 1.021 162 V HN 0.379 nan 8.190 nan 0.000 0.440 163 I N 3.764 124.400 120.570 0.111 0.000 2.496 163 I HA 0.310 4.485 4.170 0.007 0.000 0.285 163 I C 0.295 176.482 176.117 0.117 0.000 1.080 163 I CA 0.560 61.888 61.300 0.046 0.000 1.404 163 I CB 1.046 38.949 38.000 -0.162 0.000 1.403 163 I HN 0.531 nan 8.210 nan 0.000 0.539 164 S N 4.346 120.095 115.700 0.083 0.000 2.707 164 S HA 0.851 5.326 4.470 0.007 0.000 0.303 164 S C 0.076 174.744 174.600 0.113 0.000 1.132 164 S CA -0.614 57.662 58.200 0.127 0.000 1.046 164 S CB 1.884 65.140 63.200 0.094 0.000 1.004 164 S HN 1.120 nan 8.310 nan 0.000 0.483 165 G N 2.449 111.355 108.800 0.176 0.000 2.339 165 G HA2 0.299 4.263 3.960 0.007 0.000 0.275 165 G HA3 0.299 4.263 3.960 0.007 0.000 0.275 165 G C -2.218 172.799 174.900 0.195 0.000 1.323 165 G CA -0.848 44.336 45.100 0.140 0.000 0.927 165 G HN 0.544 nan 8.290 nan 0.000 0.486 166 E N 0.061 120.343 120.200 0.136 0.000 2.248 166 E HA 0.560 4.914 4.350 0.007 0.000 0.267 166 E C -0.815 175.838 176.600 0.089 0.000 0.877 166 E CA -0.984 55.485 56.400 0.115 0.000 0.759 166 E CB 2.091 31.870 29.700 0.133 0.000 1.182 166 E HN 0.247 nan 8.360 nan 0.000 0.418 167 K N 1.985 122.431 120.400 0.077 0.000 2.156 167 K HA 0.592 4.917 4.320 0.007 0.000 0.250 167 K C -0.811 175.738 176.600 -0.085 0.000 0.955 167 K CA -0.732 55.563 56.287 0.015 0.000 0.855 167 K CB 1.528 34.072 32.500 0.073 0.000 1.101 167 K HN 0.455 nan 8.250 nan 0.000 0.434 168 L N 1.722 122.853 121.223 -0.153 0.000 2.455 168 L HA 0.323 4.667 4.340 0.007 0.000 0.264 168 L C -0.762 175.981 176.870 -0.210 0.000 0.968 168 L CA -0.223 54.375 54.840 -0.402 0.000 0.827 168 L CB 1.227 42.856 42.059 -0.716 0.000 1.317 168 L HN 0.902 nan 8.230 nan 0.000 0.407 169 W N 0.787 122.037 121.300 -0.083 0.000 0.689 169 W HA -0.189 4.477 4.660 0.010 0.000 0.221 169 W C -1.756 174.743 176.519 -0.034 0.000 0.935 169 W CA -0.261 57.055 57.345 -0.048 0.000 0.344 169 W CB -1.877 27.566 29.460 -0.028 0.000 1.932 169 W HN 0.332 nan 8.180 nan 0.000 1.135 170 P HA 0.176 nan 4.420 nan 0.000 0.264 170 P C 0.306 177.622 177.300 0.027 0.000 1.229 170 P CA 1.018 64.175 63.100 0.097 0.000 0.780 170 P CB 1.106 32.845 31.700 0.065 0.000 0.808 171 S N 3.878 119.598 115.700 0.034 0.000 2.558 171 S HA 0.012 4.487 4.470 0.007 0.000 0.288 171 S C 1.073 175.612 174.600 -0.101 0.000 1.318 171 S CA 0.254 58.424 58.200 -0.049 0.000 1.056 171 S CB -0.438 62.764 63.200 0.004 0.000 0.853 171 S HN 0.513 nan 8.310 nan 0.000 0.505 172 N N 0.250 118.810 118.700 -0.234 0.000 2.972 172 N HA -0.205 4.540 4.740 0.007 0.000 0.225 172 N C 1.272 176.716 175.510 -0.110 0.000 0.883 172 N CA 1.487 54.406 53.050 -0.219 0.000 1.010 172 N CB -1.978 36.432 38.487 -0.128 0.000 1.052 172 N HN 0.677 nan 8.380 nan 0.000 0.598 173 S N -0.868 114.786 115.700 -0.077 0.000 2.400 173 S HA -0.035 4.439 4.470 0.007 0.000 0.232 173 S C 1.913 176.542 174.600 0.047 0.000 1.025 173 S CA 1.429 59.625 58.200 -0.006 0.000 0.993 173 S CB -0.650 62.542 63.200 -0.014 0.000 0.808 173 S HN 0.554 nan 8.310 nan 0.000 0.478 174 G N 0.537 109.346 108.800 0.017 0.000 2.985 174 G HA2 0.474 4.439 3.960 0.007 0.000 0.209 174 G HA3 0.474 4.439 3.960 0.007 0.000 0.209 174 G C 0.885 175.924 174.900 0.232 0.000 1.165 174 G CA 0.088 45.260 45.100 0.119 0.000 0.776 174 G HN 1.201 nan 8.290 nan 0.000 0.541 175 G N -1.037 107.841 108.800 0.130 0.000 2.804 175 G HA2 -0.296 3.668 3.960 0.007 0.000 0.230 175 G HA3 -0.296 3.668 3.960 0.007 0.000 0.230 175 G C 0.631 175.655 174.900 0.206 0.000 1.386 175 G CA -0.001 45.147 45.100 0.081 0.000 0.875 175 G HN 0.266 nan 8.290 nan 0.000 0.557 176 W N -0.079 121.367 121.300 0.244 0.000 2.421 176 W HA 0.142 4.806 4.660 0.006 0.000 0.270 176 W C 2.139 178.722 176.519 0.105 0.000 1.233 176 W CA 1.247 58.663 57.345 0.118 0.000 1.226 176 W CB 0.079 29.505 29.460 -0.058 0.000 1.121 176 W HN 0.738 nan 8.180 nan 0.000 0.579 177 D N -4.002 116.603 120.400 0.342 0.000 2.539 177 D HA -0.065 4.580 4.640 0.007 0.000 0.232 177 D C 0.269 176.731 176.300 0.270 0.000 1.256 177 D CA -0.570 53.555 54.000 0.208 0.000 0.810 177 D CB -0.904 40.006 40.800 0.184 0.000 1.090 177 D HN 0.083 nan 8.370 nan 0.000 0.519 178 Y N 0.530 120.933 120.300 0.172 0.000 4.841 178 Y HA -0.243 4.311 4.550 0.006 0.000 0.242 178 Y C 0.589 176.613 175.900 0.208 0.000 1.002 178 Y CA 0.272 58.465 58.100 0.155 0.000 2.011 178 Y CB -2.366 36.156 38.460 0.103 0.000 1.554 178 Y HN 0.241 nan 8.280 nan 0.000 0.618 179 K N 0.606 121.195 120.400 0.315 0.000 2.446 179 K HA 0.472 4.797 4.320 0.007 0.000 0.203 179 K C 1.035 177.697 176.600 0.105 0.000 1.027 179 K CA 0.579 56.987 56.287 0.202 0.000 1.166 179 K CB 0.317 32.905 32.500 0.148 0.000 0.869 179 K HN 0.430 nan 8.250 nan 0.000 0.504 180 G N 0.885 109.793 108.800 0.180 0.000 2.697 180 G HA2 0.006 3.971 3.960 0.007 0.000 0.686 180 G HA3 0.006 3.971 3.960 0.007 0.000 0.686 180 G C -0.510 174.463 174.900 0.120 0.000 1.179 180 G CA -0.761 44.407 45.100 0.113 0.000 0.765 180 G HN 0.235 nan 8.290 nan 0.000 0.649 181 A N 0.861 123.750 122.820 0.114 0.000 2.507 181 A HA 0.479 4.803 4.320 0.007 0.000 0.235 181 A C 1.486 179.156 177.584 0.143 0.000 1.070 181 A CA 1.039 53.136 52.037 0.100 0.000 0.768 181 A CB 0.135 19.189 19.000 0.089 0.000 1.011 181 A HN 0.774 nan 8.150 nan 0.000 0.502 182 D N -0.567 119.942 120.400 0.182 0.000 2.133 182 D HA -0.128 4.516 4.640 0.007 0.000 0.195 182 D C 0.202 176.679 176.300 0.296 0.000 0.997 182 D CA 1.609 55.734 54.000 0.207 0.000 0.840 182 D CB 0.002 40.880 40.800 0.130 0.000 0.947 182 D HN 0.315 nan 8.370 nan 0.000 0.452 183 L N -0.143 121.310 121.223 0.383 0.000 2.406 183 L HA 0.518 4.862 4.340 0.007 0.000 0.272 183 L C -1.432 175.514 176.870 0.128 0.000 0.980 183 L CA -0.677 54.329 54.840 0.277 0.000 0.831 183 L CB 1.891 44.142 42.059 0.319 0.000 1.253 183 L HN -0.145 nan 8.230 nan 0.000 0.406 184 A N 4.316 127.185 122.820 0.082 0.000 2.319 184 A HA 0.645 4.970 4.320 0.007 0.000 0.310 184 A C -0.731 176.835 177.584 -0.029 0.000 1.152 184 A CA -0.476 51.582 52.037 0.035 0.000 0.783 184 A CB 0.725 19.778 19.000 0.088 0.000 1.184 184 A HN 0.768 nan 8.150 nan 0.000 0.474 185 C N 3.158 122.414 119.300 -0.074 0.000 2.256 185 C HA 0.476 4.940 4.460 0.007 0.000 0.333 185 C C 0.489 175.430 174.990 -0.082 0.000 1.183 185 C CA -0.662 58.287 59.018 -0.115 0.000 1.692 185 C CB -0.799 26.851 27.740 -0.150 0.000 2.274 185 C HN 0.562 nan 8.230 nan 0.000 0.509 186 V N 5.187 125.041 119.914 -0.101 0.000 2.383 186 V HA 0.283 4.408 4.120 0.007 0.000 0.275 186 V C 0.200 176.220 176.094 -0.123 0.000 1.036 186 V CA -0.243 61.988 62.300 -0.115 0.000 0.889 186 V CB 1.158 32.848 31.823 -0.221 0.000 0.985 186 V HN 0.671 nan 8.190 nan 0.000 0.459 187 V N 4.551 124.422 119.914 -0.072 0.000 2.432 187 V HA 0.409 4.534 4.120 0.007 0.000 0.275 187 V C 0.082 176.140 176.094 -0.059 0.000 1.043 187 V CA -0.220 62.063 62.300 -0.028 0.000 0.925 187 V CB 1.064 32.941 31.823 0.090 0.000 0.985 187 V HN 1.022 nan 8.190 nan 0.000 0.466 188 C N 4.539 123.815 119.300 -0.040 0.000 2.802 188 C HA 0.630 5.095 4.460 0.007 0.000 0.307 188 C C 0.158 175.168 174.990 0.032 0.000 1.222 188 C CA -1.121 57.875 59.018 -0.037 0.000 1.580 188 C CB 1.823 29.509 27.740 -0.090 0.000 2.119 188 C HN 0.954 nan 8.230 nan 0.000 0.479 189 R N 1.333 121.862 120.500 0.049 0.000 2.229 189 R HA 0.561 4.905 4.340 0.007 0.000 0.328 189 R C -0.893 175.442 176.300 0.058 0.000 1.009 189 R CA -0.208 55.932 56.100 0.067 0.000 0.864 189 R CB 0.670 31.016 30.300 0.077 0.000 1.085 189 R HN 0.663 nan 8.270 nan 0.000 0.453 190 V N 3.697 123.651 119.914 0.066 0.000 2.540 190 V HA 0.085 4.209 4.120 0.007 0.000 0.297 190 V C 0.177 176.327 176.094 0.093 0.000 1.024 190 V CA 0.629 62.995 62.300 0.111 0.000 1.105 190 V CB 1.147 33.058 31.823 0.147 0.000 0.938 190 V HN 0.805 nan 8.190 nan 0.000 0.482 191 S N 2.844 118.603 115.700 0.100 0.000 2.653 191 S HA 0.253 4.728 4.470 0.007 0.000 0.268 191 S C 0.386 175.023 174.600 0.061 0.000 1.153 191 S CA -0.713 57.528 58.200 0.068 0.000 1.036 191 S CB 1.232 64.465 63.200 0.054 0.000 1.103 191 S HN 0.800 nan 8.310 nan 0.000 0.466 192 D N 2.259 122.686 120.400 0.045 0.000 2.104 192 D HA -0.042 4.602 4.640 0.007 0.000 0.194 192 D C 0.301 176.613 176.300 0.020 0.000 0.994 192 D CA 1.401 55.415 54.000 0.024 0.000 0.830 192 D CB 0.158 40.965 40.800 0.012 0.000 0.959 192 D HN 0.633 nan 8.370 nan 0.000 0.452 193 D N -1.124 119.289 120.400 0.022 0.000 2.460 193 D HA 0.182 4.827 4.640 0.007 0.000 0.232 193 D C -2.044 174.272 176.300 0.027 0.000 1.079 193 D CA -2.202 51.810 54.000 0.021 0.000 0.864 193 D CB 1.842 42.652 40.800 0.016 0.000 1.048 193 D HN -0.177 nan 8.370 nan 0.000 0.523 194 P HA -0.086 nan 4.420 nan 0.000 0.222 194 P C 0.892 178.210 177.300 0.030 0.000 1.147 194 P CA 0.769 63.890 63.100 0.035 0.000 0.790 194 P CB 0.217 31.941 31.700 0.040 0.000 0.780 195 S N -2.486 113.229 115.700 0.026 0.000 2.593 195 S HA 0.112 4.587 4.470 0.007 0.000 0.217 195 S C 0.764 175.376 174.600 0.020 0.000 0.966 195 S CA -0.013 58.201 58.200 0.023 0.000 0.914 195 S CB -0.422 62.791 63.200 0.021 0.000 0.776 195 S HN 0.065 nan 8.310 nan 0.000 0.523 196 K N 2.967 123.379 120.400 0.020 0.000 2.156 196 K HA 0.422 4.747 4.320 0.007 0.000 0.271 196 K C -2.653 173.958 176.600 0.019 0.000 0.995 196 K CA -2.197 54.100 56.287 0.017 0.000 0.890 196 K CB 0.753 33.263 32.500 0.016 0.000 1.073 196 K HN 0.167 nan 8.250 nan 0.000 0.454 197 P HA -0.065 nan 4.420 nan 0.000 0.269 197 P C -0.683 176.627 177.300 0.016 0.000 1.215 197 P CA -0.232 62.878 63.100 0.016 0.000 0.780 197 P CB 0.540 32.248 31.700 0.013 0.000 0.898 198 Q N 1.108 120.918 119.800 0.017 0.000 2.283 198 Q HA -0.067 4.278 4.340 0.007 0.000 0.301 198 Q C 0.179 176.183 176.000 0.008 0.000 1.063 198 Q CA 0.084 55.896 55.803 0.014 0.000 0.952 198 Q CB 0.104 28.850 28.738 0.013 0.000 1.166 198 Q HN 0.338 nan 8.270 nan 0.000 0.381 199 D N 5.872 126.276 120.400 0.007 0.000 2.434 199 D HA -0.008 4.637 4.640 0.007 0.000 0.252 199 D C -1.661 174.637 176.300 -0.003 0.000 1.185 199 D CA -1.604 52.398 54.000 0.003 0.000 0.886 199 D CB 1.124 41.926 40.800 0.003 0.000 1.148 199 D HN 0.422 nan 8.370 nan 0.000 0.483 200 P HA -0.058 nan 4.420 nan 0.000 0.239 200 P C 0.348 177.641 177.300 -0.011 0.000 1.184 200 P CA 0.512 63.608 63.100 -0.008 0.000 0.760 200 P CB 0.432 32.129 31.700 -0.005 0.000 0.884 201 N N -0.507 118.187 118.700 -0.009 0.000 2.282 201 N HA 0.043 4.787 4.740 0.007 0.000 0.185 201 N C 0.278 175.780 175.510 -0.013 0.000 1.099 201 N CA 0.164 53.208 53.050 -0.011 0.000 0.878 201 N CB 1.174 39.657 38.487 -0.007 0.000 0.993 201 N HN 0.108 nan 8.380 nan 0.000 0.481 202 V N 1.166 121.072 119.914 -0.014 0.000 2.398 202 V HA 0.285 4.409 4.120 0.007 0.000 0.286 202 V C -0.647 175.429 176.094 -0.029 0.000 1.026 202 V CA -0.846 61.443 62.300 -0.017 0.000 0.868 202 V CB 1.545 33.363 31.823 -0.009 0.000 0.982 202 V HN -0.067 nan 8.190 nan 0.000 0.443 203 D N 7.638 128.016 120.400 -0.037 0.000 2.502 203 D HA 0.145 4.790 4.640 0.007 0.000 0.249 203 D C -1.563 174.694 176.300 -0.072 0.000 1.188 203 D CA -1.121 52.844 54.000 -0.057 0.000 0.890 203 D CB 1.701 42.467 40.800 -0.057 0.000 1.140 203 D HN 0.445 nan 8.370 nan 0.000 0.505 204 P HA -0.186 nan 4.420 nan 0.000 0.216 204 P C 0.964 178.175 177.300 -0.148 0.000 1.150 204 P CA 1.810 64.842 63.100 -0.112 0.000 0.843 204 P CB 0.097 31.705 31.700 -0.153 0.000 0.787 205 A N -0.402 122.302 122.820 -0.192 0.000 1.978 205 A HA -0.209 4.116 4.320 0.007 0.000 0.220 205 A C 2.181 179.705 177.584 -0.099 0.000 1.170 205 A CA 2.399 54.320 52.037 -0.193 0.000 0.636 205 A CB -1.989 16.898 19.000 -0.189 0.000 0.810 205 A HN 0.367 nan 8.150 nan 0.000 0.448 206 T N -3.741 110.771 114.554 -0.069 0.000 3.072 206 T HA -0.036 4.318 4.350 0.007 0.000 0.266 206 T C 1.264 175.954 174.700 -0.016 0.000 1.127 206 T CA 1.283 63.361 62.100 -0.036 0.000 1.107 206 T CB -0.077 68.776 68.868 -0.026 0.000 0.910 206 T HN 0.338 nan 8.240 nan 0.000 0.513 207 Q N 0.188 119.978 119.800 -0.016 0.000 2.198 207 Q HA 0.380 4.724 4.340 0.007 0.000 0.209 207 Q C -0.204 175.809 176.000 0.022 0.000 0.848 207 Q CA -0.211 55.598 55.803 0.011 0.000 0.974 207 Q CB 0.411 29.158 28.738 0.016 0.000 1.115 207 Q HN 0.486 nan 8.270 nan 0.000 0.494 208 I N 1.180 121.760 120.570 0.017 0.000 2.395 208 I HA 0.423 4.597 4.170 0.007 0.000 0.289 208 I C 0.234 176.348 176.117 -0.004 0.000 1.023 208 I CA -0.788 60.547 61.300 0.058 0.000 1.350 208 I CB 0.642 38.720 38.000 0.130 0.000 1.409 208 I HN -0.122 nan 8.210 nan 0.000 0.507 209 A N 6.539 129.330 122.820 -0.048 0.000 2.413 209 A HA 0.817 5.141 4.320 0.007 0.000 0.307 209 A C -0.991 176.495 177.584 -0.163 0.000 1.087 209 A CA -0.529 51.406 52.037 -0.171 0.000 0.750 209 A CB 1.775 20.563 19.000 -0.354 0.000 1.296 209 A HN 0.372 nan 8.150 nan 0.000 0.423 210 V N 2.406 122.194 119.914 -0.210 0.000 2.407 210 V HA 0.397 4.521 4.120 0.007 0.000 0.291 210 V C -0.624 175.307 176.094 -0.272 0.000 1.018 210 V CA -0.122 62.062 62.300 -0.193 0.000 0.842 210 V CB 0.949 32.683 31.823 -0.147 0.000 0.996 210 V HN 0.719 nan 8.190 nan 0.000 0.426 211 L N 5.410 126.476 121.223 -0.261 0.000 2.307 211 L HA 0.528 4.873 4.340 0.007 0.000 0.284 211 L C -0.650 176.103 176.870 -0.195 0.000 1.023 211 L CA -0.746 53.939 54.840 -0.258 0.000 0.810 211 L CB 1.687 43.605 42.059 -0.236 0.000 1.231 211 L HN 0.370 nan 8.230 nan 0.000 0.423 212 L N 4.274 125.363 121.223 -0.223 0.000 2.319 212 L HA 0.336 4.680 4.340 0.007 0.000 0.280 212 L C -0.147 176.695 176.870 -0.047 0.000 1.099 212 L CA 0.207 54.906 54.840 -0.235 0.000 0.828 212 L CB 1.320 43.031 42.059 -0.579 0.000 1.150 212 L HN 0.225 nan 8.230 nan 0.000 0.442 213 V N 2.948 122.882 119.914 0.033 0.000 2.407 213 V HA 0.532 4.657 4.120 0.007 0.000 0.291 213 V C 0.314 176.509 176.094 0.167 0.000 1.018 213 V CA -0.596 61.800 62.300 0.160 0.000 0.842 213 V CB 1.788 33.730 31.823 0.200 0.000 0.996 213 V HN 0.936 nan 8.190 nan 0.000 0.426 214 T N 2.094 116.771 114.554 0.204 0.000 2.910 214 T HA 0.447 4.801 4.350 0.007 0.000 0.279 214 T C 1.072 175.845 174.700 0.122 0.000 0.989 214 T CA -0.647 61.567 62.100 0.191 0.000 0.968 214 T CB 1.375 70.382 68.868 0.233 0.000 1.135 214 T HN 0.437 nan 8.240 nan 0.000 0.562 215 R N -0.112 120.447 120.500 0.097 0.000 2.148 215 R HA -0.009 4.335 4.340 0.007 0.000 0.227 215 R C 2.426 178.758 176.300 0.053 0.000 1.103 215 R CA 1.215 57.347 56.100 0.053 0.000 0.983 215 R CB -0.182 30.157 30.300 0.066 0.000 0.874 215 R HN 0.814 nan 8.270 nan 0.000 0.451 216 E N 0.143 120.386 120.200 0.072 0.000 2.046 216 E HA -0.135 4.220 4.350 0.007 0.000 0.190 216 E C 1.300 177.937 176.600 0.062 0.000 0.982 216 E CA 1.547 57.982 56.400 0.059 0.000 0.800 216 E CB 0.185 29.919 29.700 0.057 0.000 0.756 216 E HN 0.213 nan 8.360 nan 0.000 0.449 217 T N 1.417 116.031 114.554 0.100 0.000 2.665 217 T HA -0.195 4.159 4.350 0.007 0.000 0.268 217 T C 1.900 176.644 174.700 0.073 0.000 1.035 217 T CA 1.629 63.788 62.100 0.098 0.000 1.151 217 T CB -0.262 68.737 68.868 0.218 0.000 0.862 217 T HN 0.194 nan 8.240 nan 0.000 0.438 218 I N 1.398 122.073 120.570 0.175 0.000 2.252 218 I HA -0.109 4.066 4.170 0.007 0.000 0.245 218 I C 2.952 179.114 176.117 0.075 0.000 1.102 218 I CA 0.982 62.383 61.300 0.167 0.000 1.385 218 I CB -0.528 37.352 38.000 -0.200 0.000 1.064 218 I HN 0.186 nan 8.210 nan 0.000 0.414 219 A N 1.097 123.941 122.820 0.039 0.000 1.940 219 A HA -0.196 4.128 4.320 0.007 0.000 0.219 219 A C 1.858 179.453 177.584 0.017 0.000 1.176 219 A CA 1.857 53.914 52.037 0.034 0.000 0.631 219 A CB -0.612 18.406 19.000 0.031 0.000 0.814 219 A HN 0.443 nan 8.150 nan 0.000 0.446 220 N N 0.558 119.254 118.700 -0.007 0.000 2.461 220 N HA 0.020 4.764 4.740 0.007 0.000 0.188 220 N C -0.205 175.258 175.510 -0.078 0.000 1.134 220 N CA 0.180 53.207 53.050 -0.038 0.000 0.878 220 N CB -0.134 38.328 38.487 -0.041 0.000 0.972 220 N HN 0.512 nan 8.380 nan 0.000 0.456 221 N N 0.879 119.537 118.700 -0.070 0.000 2.443 221 N HA 0.179 4.923 4.740 0.007 0.000 0.293 221 N C -0.130 175.399 175.510 0.031 0.000 1.159 221 N CA -0.474 52.535 53.050 -0.069 0.000 0.904 221 N CB 1.760 40.154 38.487 -0.156 0.000 1.214 221 N HN -0.115 nan 8.380 nan 0.000 0.513 222 K N 1.132 121.556 120.400 0.040 0.000 2.561 222 K HA -0.103 4.221 4.320 0.007 0.000 0.280 222 K C 1.334 178.005 176.600 0.119 0.000 0.975 222 K CA 0.260 56.588 56.287 0.068 0.000 1.024 222 K CB 0.820 33.361 32.500 0.068 0.000 0.883 222 K HN 0.398 nan 8.250 nan 0.000 0.496 223 K N 2.318 122.777 120.400 0.098 0.000 2.103 223 K HA -0.192 4.133 4.320 0.007 0.000 0.207 223 K C 0.820 177.497 176.600 0.129 0.000 1.048 223 K CA 2.055 58.411 56.287 0.114 0.000 0.930 223 K CB -0.008 32.541 32.500 0.081 0.000 0.716 223 K HN 0.727 nan 8.250 nan 0.000 0.444 224 D N -0.977 119.486 120.400 0.106 0.000 2.328 224 D HA 0.011 4.655 4.640 0.007 0.000 0.226 224 D C 1.175 177.547 176.300 0.120 0.000 1.066 224 D CA 0.335 54.385 54.000 0.084 0.000 0.861 224 D CB 0.252 41.083 40.800 0.053 0.000 0.912 224 D HN 0.112 nan 8.370 nan 0.000 0.521 225 A N -0.393 122.557 122.820 0.216 0.000 2.021 225 A HA 0.016 4.341 4.320 0.007 0.000 0.216 225 A C 0.331 178.146 177.584 0.385 0.000 1.163 225 A CA 0.304 52.549 52.037 0.347 0.000 0.676 225 A CB -0.380 18.893 19.000 0.455 0.000 0.818 225 A HN 0.332 nan 8.150 nan 0.000 0.453 226 Y N 0.810 121.180 120.300 0.117 0.000 2.426 226 Y HA 0.511 5.061 4.550 -0.000 0.000 0.325 226 Y C -0.646 175.144 175.900 -0.184 0.000 0.989 226 Y CA -0.680 57.318 58.100 -0.171 0.000 1.284 226 Y CB 0.674 39.087 38.460 -0.078 0.000 1.104 226 Y HN 0.252 nan 8.280 nan 0.000 0.481 227 Q N 6.008 125.521 119.800 -0.479 0.000 2.340 227 Q HA 0.474 4.818 4.340 0.007 0.000 0.268 227 Q C -1.061 174.584 176.000 -0.592 0.000 1.031 227 Q CA -1.087 54.477 55.803 -0.398 0.000 0.804 227 Q CB 2.395 30.979 28.738 -0.256 0.000 1.286 227 Q HN 0.549 nan 8.270 nan 0.000 0.448 228 I N 4.288 124.550 120.570 -0.513 0.000 2.308 228 I HA 0.029 4.203 4.170 0.007 0.000 0.293 228 I C 0.878 176.770 176.117 -0.376 0.000 1.078 228 I CA 0.335 61.299 61.300 -0.560 0.000 1.292 228 I CB 0.341 37.861 38.000 -0.800 0.000 1.423 228 I HN 0.729 nan 8.210 nan 0.000 0.493 229 L N 5.467 126.440 121.223 -0.416 0.000 2.509 229 L HA 0.291 4.635 4.340 0.007 0.000 0.222 229 L C 1.056 177.796 176.870 -0.216 0.000 1.123 229 L CA 0.165 54.788 54.840 -0.360 0.000 0.856 229 L CB -0.079 41.604 42.059 -0.626 0.000 0.985 229 L HN 0.825 nan 8.230 nan 0.000 0.456 230 G N -0.241 108.455 108.800 -0.172 0.000 2.328 230 G HA2 0.337 4.301 3.960 0.007 0.000 0.295 230 G HA3 0.337 4.301 3.960 0.007 0.000 0.295 230 G C -1.923 172.940 174.900 -0.062 0.000 1.413 230 G CA -0.543 44.517 45.100 -0.067 0.000 0.817 230 G HN -0.127 nan 8.290 nan 0.000 0.546 231 E N 0.463 120.652 120.200 -0.017 0.000 2.302 231 E HA 0.622 4.977 4.350 0.007 0.000 0.263 231 E C -2.553 174.025 176.600 -0.037 0.000 0.897 231 E CA -1.434 54.960 56.400 -0.009 0.000 0.809 231 E CB 1.876 31.642 29.700 0.111 0.000 1.270 231 E HN 0.345 nan 8.360 nan 0.000 0.410 232 P HA 0.098 nan 4.420 nan 0.000 0.268 232 P C -0.823 176.478 177.300 0.003 0.000 1.204 232 P CA -0.112 62.935 63.100 -0.089 0.000 0.768 232 P CB 0.585 32.169 31.700 -0.194 0.000 0.842 233 E N 2.853 123.065 120.200 0.021 0.000 2.105 233 E HA 0.211 4.565 4.350 0.007 0.000 0.285 233 E C -0.084 176.555 176.600 0.064 0.000 1.055 233 E CA -0.139 56.286 56.400 0.041 0.000 0.843 233 E CB 0.391 30.110 29.700 0.032 0.000 1.067 233 E HN 0.398 nan 8.360 nan 0.000 0.398 234 L N 1.253 122.522 121.223 0.076 0.000 2.379 234 L HA 0.334 4.678 4.340 0.007 0.000 0.269 234 L C 1.585 178.484 176.870 0.049 0.000 1.084 234 L CA -0.585 54.311 54.840 0.094 0.000 0.802 234 L CB 1.150 43.280 42.059 0.119 0.000 1.175 234 L HN 0.496 nan 8.230 nan 0.000 0.448 235 A N 2.195 125.035 122.820 0.034 0.000 1.902 235 A HA 0.125 4.449 4.320 0.007 0.000 0.217 235 A C 0.974 178.541 177.584 -0.029 0.000 1.181 235 A CA 1.643 53.679 52.037 -0.001 0.000 0.623 235 A CB -0.446 18.547 19.000 -0.012 0.000 0.818 235 A HN 0.848 nan 8.150 nan 0.000 0.443 236 G N -4.651 104.131 108.800 -0.030 0.000 2.725 236 G HA2 0.479 4.444 3.960 0.007 0.000 0.288 236 G HA3 0.479 4.444 3.960 0.007 0.000 0.288 236 G C -0.529 174.351 174.900 -0.034 0.000 1.399 236 G CA -0.137 44.898 45.100 -0.107 0.000 0.859 236 G HN 0.428 nan 8.290 nan 0.000 0.479 237 H N -0.735 118.287 119.070 -0.079 0.000 2.677 237 H HA -0.170 4.391 4.556 0.007 0.000 0.321 237 H C 1.565 176.858 175.328 -0.059 0.000 1.171 237 H CA 1.055 57.068 56.048 -0.058 0.000 1.139 237 H CB -1.313 28.432 29.762 -0.028 0.000 1.515 237 H HN 0.710 nan 8.280 nan 0.000 0.423 238 I N -2.110 118.425 120.570 -0.058 0.000 3.291 238 I HA -0.058 4.117 4.170 0.007 0.000 0.279 238 I C 1.936 178.024 176.117 -0.048 0.000 1.294 238 I CA 1.456 62.734 61.300 -0.036 0.000 1.428 238 I CB 0.027 38.005 38.000 -0.037 0.000 1.070 238 I HN 0.240 nan 8.210 nan 0.000 0.478 239 T N -2.679 111.807 114.554 -0.112 0.000 3.105 239 T HA 0.128 4.482 4.350 0.007 0.000 0.253 239 T C 0.771 175.567 174.700 0.160 0.000 1.047 239 T CA -0.117 61.950 62.100 -0.055 0.000 0.944 239 T CB -0.393 68.274 68.868 -0.336 0.000 1.016 239 T HN 0.292 nan 8.240 nan 0.000 0.544 240 T N 1.615 116.219 114.554 0.082 0.000 2.922 240 T HA 0.527 4.882 4.350 0.007 0.000 0.285 240 T C -0.472 174.077 174.700 -0.252 0.000 1.005 240 T CA -0.429 61.656 62.100 -0.025 0.000 1.061 240 T CB 1.269 70.151 68.868 0.023 0.000 1.007 240 T HN 0.320 nan 8.240 nan 0.000 0.502 241 S N 1.488 116.710 115.700 -0.797 0.000 2.454 241 S HA 0.712 5.186 4.470 0.007 0.000 0.306 241 S C -0.106 174.268 174.600 -0.376 0.000 1.100 241 S CA -0.386 57.449 58.200 -0.608 0.000 1.087 241 S CB 0.851 63.525 63.200 -0.876 0.000 1.019 241 S HN 0.998 nan 8.310 nan 0.000 0.480 242 G N 5.260 113.959 108.800 -0.169 0.000 3.829 242 G HA2 0.404 4.368 3.960 0.007 0.000 0.289 242 G HA3 0.404 4.368 3.960 0.007 0.000 0.289 242 G C -3.130 171.692 174.900 -0.130 0.000 1.274 242 G CA -0.916 44.127 45.100 -0.095 0.000 0.698 242 G HN 0.559 nan 8.290 nan 0.000 0.488 243 P HA 0.091 nan 4.420 nan 0.000 0.274 243 P C -0.560 176.598 177.300 -0.236 0.000 1.256 243 P CA -0.244 62.722 63.100 -0.224 0.000 0.795 243 P CB 1.009 32.495 31.700 -0.357 0.000 1.038 244 H N -0.235 118.619 119.070 -0.359 0.000 2.800 244 H HA 0.250 4.813 4.556 0.010 0.000 0.291 244 H C -0.548 174.543 175.328 -0.394 0.000 1.076 244 H CA -0.237 55.599 56.048 -0.354 0.000 1.452 244 H CB 0.133 29.708 29.762 -0.312 0.000 1.461 244 H HN 0.228 nan 8.280 nan 0.000 0.488 245 T N 6.213 120.653 114.554 -0.190 0.000 2.829 245 T HA 0.282 4.637 4.350 0.007 0.000 0.280 245 T C -0.327 174.093 174.700 -0.467 0.000 0.999 245 T CA -0.793 60.997 62.100 -0.516 0.000 0.983 245 T CB 1.440 69.895 68.868 -0.688 0.000 0.968 245 T HN 0.589 nan 8.240 nan 0.000 0.446 246 R N 2.169 122.305 120.500 -0.607 0.000 2.437 246 R HA 0.502 4.847 4.340 0.007 0.000 0.310 246 R C -1.500 174.498 176.300 -0.504 0.000 0.955 246 R CA -0.638 55.217 56.100 -0.407 0.000 0.851 246 R CB 0.621 30.747 30.300 -0.289 0.000 1.161 246 R HN 0.476 nan 8.270 nan 0.000 0.446 247 F N 2.227 122.101 119.950 -0.127 0.000 2.405 247 F HA 0.319 4.847 4.527 0.002 0.000 0.355 247 F C 0.161 175.989 175.800 0.046 0.000 1.121 247 F CA -0.240 57.732 58.000 -0.047 0.000 1.112 247 F CB 2.247 41.217 39.000 -0.051 0.000 1.126 247 F HN 0.299 nan 8.300 nan 0.000 0.481 248 T N 3.360 118.077 114.554 0.272 0.000 2.864 248 T HA 0.232 4.586 4.350 0.007 0.000 0.299 248 T C -0.567 174.296 174.700 0.272 0.000 1.011 248 T CA -0.875 61.353 62.100 0.214 0.000 0.975 248 T CB 1.059 70.000 68.868 0.123 0.000 0.962 248 T HN 0.502 nan 8.240 nan 0.000 0.448 249 E N 1.236 121.576 120.200 0.233 0.000 2.228 249 E HA -0.215 4.140 4.350 0.007 0.000 0.213 249 E C -0.712 176.080 176.600 0.320 0.000 1.282 249 E CA 0.394 56.920 56.400 0.209 0.000 0.707 249 E CB -1.127 28.693 29.700 0.200 0.000 1.150 249 E HN 0.724 nan 8.360 nan 0.000 0.362 250 F N 1.968 122.031 119.950 0.189 0.000 2.390 250 F HA 0.170 4.702 4.527 0.008 0.000 0.361 250 F C 0.895 176.799 175.800 0.173 0.000 1.124 250 F CA -0.542 57.620 58.000 0.270 0.000 1.149 250 F CB 0.516 39.763 39.000 0.413 0.000 1.160 250 F HN 0.015 nan 8.300 nan 0.000 0.501 251 H N 5.770 124.658 119.070 -0.304 0.000 2.620 251 H HA 0.436 5.005 4.556 0.022 0.000 0.313 251 H C -0.672 174.524 175.328 -0.220 0.000 1.075 251 H CA -0.524 55.425 56.048 -0.165 0.000 1.397 251 H CB 1.485 31.173 29.762 -0.123 0.000 1.446 251 H HN 0.326 nan 8.280 nan 0.000 0.493 252 V N 5.974 125.944 119.914 0.093 0.000 2.588 252 V HA 0.205 4.329 4.120 0.007 0.000 0.304 252 V C -2.154 174.067 176.094 0.212 0.000 1.042 252 V CA -2.058 60.329 62.300 0.145 0.000 0.877 252 V CB 2.048 33.990 31.823 0.199 0.000 0.996 252 V HN 0.679 nan 8.190 nan 0.000 0.425 253 P HA 0.052 nan 4.420 nan 0.000 0.268 253 P C 0.464 177.945 177.300 0.301 0.000 1.204 253 P CA 0.247 63.476 63.100 0.214 0.000 0.768 253 P CB 0.709 32.506 31.700 0.162 0.000 0.842 254 H N 3.488 122.726 119.070 0.280 0.000 2.426 254 H HA -0.203 4.357 4.556 0.006 0.000 0.298 254 H C 1.664 177.127 175.328 0.224 0.000 1.107 254 H CA 2.405 58.673 56.048 0.367 0.000 1.298 254 H CB -0.046 29.879 29.762 0.271 0.000 1.377 254 H HN 0.550 nan 8.280 nan 0.000 0.519 255 E N -0.743 119.564 120.200 0.178 0.000 2.510 255 E HA -0.145 4.209 4.350 0.007 0.000 0.202 255 E C 1.177 177.834 176.600 0.095 0.000 1.072 255 E CA 1.070 57.538 56.400 0.113 0.000 0.883 255 E CB -0.188 29.606 29.700 0.156 0.000 0.818 255 E HN 0.629 nan 8.360 nan 0.000 0.548 256 N N 0.179 118.915 118.700 0.060 0.000 2.236 256 N HA 0.071 4.816 4.740 0.007 0.000 0.196 256 N C -0.284 175.123 175.510 -0.172 0.000 1.114 256 N CA -0.392 52.661 53.050 0.006 0.000 0.859 256 N CB 0.379 38.915 38.487 0.081 0.000 0.982 256 N HN 0.126 nan 8.380 nan 0.000 0.493 257 L N 2.034 123.113 121.223 -0.239 0.000 2.462 257 L HA 0.028 4.373 4.340 0.007 0.000 0.272 257 L C 1.109 177.810 176.870 -0.282 0.000 1.166 257 L CA 0.230 54.847 54.840 -0.372 0.000 0.880 257 L CB 0.827 42.571 42.059 -0.525 0.000 1.142 257 L HN 0.010 nan 8.230 nan 0.000 0.473 258 L N 6.037 127.097 121.223 -0.273 0.000 2.156 258 L HA 0.078 4.422 4.340 0.007 0.000 0.208 258 L C 0.634 177.409 176.870 -0.158 0.000 1.095 258 L CA 1.454 56.166 54.840 -0.214 0.000 0.770 258 L CB -0.066 41.866 42.059 -0.212 0.000 0.914 258 L HN 0.941 nan 8.230 nan 0.000 0.439 259 C N -5.575 113.626 119.300 -0.164 0.000 3.211 259 C HA 0.437 4.901 4.460 0.007 0.000 0.350 259 C C 0.157 175.085 174.990 -0.103 0.000 1.413 259 C CA -0.767 58.186 59.018 -0.108 0.000 1.203 259 C CB 0.315 28.002 27.740 -0.088 0.000 1.506 259 C HN 0.147 nan 8.230 nan 0.000 0.448 260 T N 3.149 117.678 114.554 -0.043 0.000 2.908 260 T HA 0.380 4.735 4.350 0.007 0.000 0.301 260 T C -2.347 172.331 174.700 -0.038 0.000 1.019 260 T CA 0.370 62.468 62.100 -0.004 0.000 1.152 260 T CB -0.266 68.619 68.868 0.029 0.000 0.966 260 T HN 0.743 nan 8.240 nan 0.000 0.540 261 P HA 0.361 nan 4.420 nan 0.000 0.267 261 P C 0.704 177.996 177.300 -0.012 0.000 1.201 261 P CA 0.686 63.758 63.100 -0.047 0.000 0.775 261 P CB 0.232 31.928 31.700 -0.005 0.000 0.854 262 G N 0.031 108.820 108.800 -0.018 0.000 2.298 262 G HA2 -0.148 3.816 3.960 0.007 0.000 0.309 262 G HA3 -0.148 3.816 3.960 0.007 0.000 0.309 262 G C 0.430 175.313 174.900 -0.029 0.000 1.279 262 G CA -0.445 44.645 45.100 -0.017 0.000 1.042 262 G HN 0.398 nan 8.290 nan 0.000 0.480 263 L N 0.285 121.488 121.223 -0.035 0.000 2.189 263 L HA -0.074 4.271 4.340 0.007 0.000 0.214 263 L C 2.870 179.710 176.870 -0.051 0.000 1.097 263 L CA 2.108 56.920 54.840 -0.045 0.000 0.764 263 L CB -0.314 41.719 42.059 -0.043 0.000 0.900 263 L HN 0.651 nan 8.230 nan 0.000 0.436 264 K N 0.322 120.692 120.400 -0.050 0.000 2.116 264 K HA -0.093 4.232 4.320 0.007 0.000 0.203 264 K C 2.226 178.788 176.600 -0.064 0.000 1.052 264 K CA 0.996 57.244 56.287 -0.064 0.000 0.952 264 K CB 0.009 32.476 32.500 -0.056 0.000 0.729 264 K HN 0.233 nan 8.250 nan 0.000 0.446 265 A N 1.264 124.054 122.820 -0.049 0.000 1.858 265 A HA -0.208 4.117 4.320 0.007 0.000 0.216 265 A C 2.160 179.752 177.584 0.013 0.000 1.190 265 A CA 1.372 53.386 52.037 -0.038 0.000 0.617 265 A CB -0.772 18.200 19.000 -0.045 0.000 0.827 265 A HN 0.385 nan 8.150 nan 0.000 0.443 266 Q N -0.084 119.739 119.800 0.038 0.000 2.112 266 Q HA -0.197 4.147 4.340 0.007 0.000 0.206 266 Q C 2.116 178.155 176.000 0.065 0.000 0.987 266 Q CA 2.282 58.145 55.803 0.100 0.000 0.858 266 Q CB -0.923 27.810 28.738 -0.009 0.000 0.905 266 Q HN 0.591 nan 8.270 nan 0.000 0.420 267 G N 0.742 109.524 108.800 -0.029 0.000 2.442 267 G HA2 -0.217 3.747 3.960 0.007 0.000 0.219 267 G HA3 -0.217 3.747 3.960 0.007 0.000 0.219 267 G C 1.619 176.436 174.900 -0.138 0.000 1.141 267 G CA 0.818 45.852 45.100 -0.111 0.000 0.763 267 G HN 0.362 nan 8.290 nan 0.000 0.554 268 L N 0.160 121.322 121.223 -0.102 0.000 2.056 268 L HA -0.066 4.279 4.340 0.007 0.000 0.207 268 L C 2.989 179.817 176.870 -0.070 0.000 1.078 268 L CA 0.380 55.153 54.840 -0.112 0.000 0.749 268 L CB -0.444 41.550 42.059 -0.109 0.000 0.901 268 L HN 0.088 nan 8.230 nan 0.000 0.433 269 V N -0.106 119.815 119.914 0.012 0.000 2.343 269 V HA -0.298 3.827 4.120 0.007 0.000 0.247 269 V C 2.483 178.681 176.094 0.174 0.000 1.051 269 V CA 2.032 64.379 62.300 0.078 0.000 1.036 269 V CB -0.495 31.438 31.823 0.183 0.000 0.654 269 V HN 0.517 nan 8.190 nan 0.000 0.451 270 E N 0.053 120.361 120.200 0.181 0.000 2.110 270 E HA -0.211 4.144 4.350 0.007 0.000 0.193 270 E C 2.170 178.911 176.600 0.236 0.000 0.988 270 E CA 1.822 58.366 56.400 0.239 0.000 0.804 270 E CB -0.059 29.771 29.700 0.216 0.000 0.745 270 E HN 0.635 nan 8.360 nan 0.000 0.458 271 T N 0.492 115.061 114.554 0.025 0.000 2.857 271 T HA -0.009 4.346 4.350 0.007 0.000 0.266 271 T C 1.823 176.553 174.700 0.050 0.000 1.048 271 T CA 0.950 63.029 62.100 -0.034 0.000 1.139 271 T CB -0.138 68.501 68.868 -0.381 0.000 0.874 271 T HN 0.300 nan 8.240 nan 0.000 0.455 272 A N 1.070 123.861 122.820 -0.049 0.000 1.858 272 A HA 0.027 4.352 4.320 0.007 0.000 0.216 272 A C 1.961 179.450 177.584 -0.158 0.000 1.190 272 A CA 1.241 53.180 52.037 -0.163 0.000 0.617 272 A CB -1.075 17.735 19.000 -0.318 0.000 0.827 272 A HN 0.499 nan 8.150 nan 0.000 0.443 273 F N -0.031 119.885 119.950 -0.057 0.000 2.365 273 F HA -0.040 4.491 4.527 0.006 0.000 0.300 273 F C 2.658 178.443 175.800 -0.024 0.000 1.090 273 F CA 0.661 58.612 58.000 -0.082 0.000 1.408 273 F CB 0.020 38.938 39.000 -0.136 0.000 1.060 273 F HN 0.287 nan 8.300 nan 0.000 0.534 274 A N -0.051 122.916 122.820 0.244 0.000 1.929 274 A HA -0.132 4.192 4.320 0.007 0.000 0.216 274 A C 2.218 179.877 177.584 0.124 0.000 1.176 274 A CA 1.075 53.229 52.037 0.194 0.000 0.628 274 A CB -0.481 18.719 19.000 0.333 0.000 0.816 274 A HN 0.250 nan 8.150 nan 0.000 0.444 275 M N -0.378 119.297 119.600 0.125 0.000 2.086 275 M HA -0.133 4.352 4.480 0.007 0.000 0.261 275 M C 2.591 178.896 176.300 0.008 0.000 1.067 275 M CA 1.553 56.890 55.300 0.062 0.000 1.116 275 M CB -0.820 31.802 32.600 0.036 0.000 1.348 275 M HN 0.464 nan 8.290 nan 0.000 0.407 276 A N 0.843 123.649 122.820 -0.024 0.000 1.883 276 A HA -0.072 4.253 4.320 0.007 0.000 0.217 276 A C 2.462 180.015 177.584 -0.051 0.000 1.186 276 A CA 2.158 54.157 52.037 -0.064 0.000 0.624 276 A CB -1.007 17.927 19.000 -0.110 0.000 0.822 276 A HN 0.509 nan 8.150 nan 0.000 0.444 277 A N -0.272 122.542 122.820 -0.010 0.000 1.948 277 A HA 0.057 4.382 4.320 0.007 0.000 0.220 277 A C 2.470 180.046 177.584 -0.013 0.000 1.177 277 A CA 2.419 54.447 52.037 -0.016 0.000 0.636 277 A CB -0.932 18.072 19.000 0.006 0.000 0.815 277 A HN 1.115 nan 8.150 nan 0.000 0.449 278 A N -0.920 121.900 122.820 -0.000 0.000 1.930 278 A HA 0.160 4.485 4.320 0.007 0.000 0.215 278 A C 2.126 179.716 177.584 0.010 0.000 1.176 278 A CA 1.256 53.301 52.037 0.012 0.000 0.632 278 A CB -0.412 18.602 19.000 0.023 0.000 0.819 278 A HN 0.441 nan 8.150 nan 0.000 0.445 279 L N -0.763 120.456 121.223 -0.008 0.000 2.179 279 L HA -0.060 4.284 4.340 0.007 0.000 0.208 279 L C 2.361 179.188 176.870 -0.071 0.000 1.096 279 L CA 0.335 55.165 54.840 -0.017 0.000 0.779 279 L CB -0.227 41.822 42.059 -0.016 0.000 0.922 279 L HN 0.203 nan 8.230 nan 0.000 0.443 280 V N 0.502 120.358 119.914 -0.096 0.000 2.453 280 V HA -0.296 3.828 4.120 0.007 0.000 0.252 280 V C 2.561 178.541 176.094 -0.189 0.000 1.068 280 V CA 2.027 64.239 62.300 -0.146 0.000 1.070 280 V CB -1.127 30.639 31.823 -0.096 0.000 0.664 280 V HN 0.621 nan 8.190 nan 0.000 0.461 281 G N -0.550 108.192 108.800 -0.098 0.000 2.469 281 G HA2 -0.268 3.696 3.960 0.007 0.000 0.220 281 G HA3 -0.268 3.696 3.960 0.007 0.000 0.220 281 G C 1.714 176.551 174.900 -0.105 0.000 1.136 281 G CA 1.055 46.109 45.100 -0.075 0.000 0.759 281 G HN 0.650 nan 8.290 nan 0.000 0.562 282 A N 0.264 123.031 122.820 -0.089 0.000 1.968 282 A HA 0.163 4.488 4.320 0.007 0.000 0.217 282 A C 2.439 179.921 177.584 -0.169 0.000 1.169 282 A CA 1.568 53.573 52.037 -0.054 0.000 0.638 282 A CB -0.264 18.751 19.000 0.024 0.000 0.812 282 A HN 0.399 nan 8.150 nan 0.000 0.446 283 M N -0.480 118.873 119.600 -0.412 0.000 2.099 283 M HA -0.085 4.399 4.480 0.007 0.000 0.262 283 M C 2.554 178.471 176.300 -0.638 0.000 1.067 283 M CA 1.421 56.235 55.300 -0.811 0.000 1.124 283 M CB -0.414 31.438 32.600 -1.248 0.000 1.353 283 M HN 0.430 nan 8.290 nan 0.000 0.410 284 A N 0.776 123.175 122.820 -0.700 0.000 1.883 284 A HA -0.164 4.161 4.320 0.007 0.000 0.217 284 A C 2.106 179.658 177.584 -0.052 0.000 1.186 284 A CA 1.677 53.489 52.037 -0.375 0.000 0.624 284 A CB -1.036 17.833 19.000 -0.217 0.000 0.822 284 A HN 0.460 nan 8.150 nan 0.000 0.444 285 I N -0.272 120.258 120.570 -0.065 0.000 2.208 285 I HA -0.227 3.948 4.170 0.007 0.000 0.245 285 I C 2.691 178.843 176.117 0.059 0.000 1.097 285 I CA 1.167 62.465 61.300 -0.003 0.000 1.363 285 I CB -0.608 37.383 38.000 -0.015 0.000 1.051 285 I HN 0.400 nan 8.210 nan 0.000 0.413 286 G N 0.038 108.890 108.800 0.087 0.000 2.433 286 G HA2 -0.236 3.728 3.960 0.007 0.000 0.216 286 G HA3 -0.236 3.728 3.960 0.007 0.000 0.216 286 G C 1.658 176.677 174.900 0.198 0.000 1.186 286 G CA 1.444 46.648 45.100 0.173 0.000 0.779 286 G HN 0.276 nan 8.290 nan 0.000 0.543 287 T N 1.694 116.399 114.554 0.250 0.000 2.652 287 T HA -0.049 4.306 4.350 0.007 0.000 0.267 287 T C 2.798 177.610 174.700 0.187 0.000 1.039 287 T CA 1.802 64.059 62.100 0.262 0.000 1.153 287 T CB -0.451 68.676 68.868 0.432 0.000 0.863 287 T HN 0.373 nan 8.240 nan 0.000 0.428 288 A N 1.155 124.081 122.820 0.176 0.000 1.969 288 A HA -0.045 4.280 4.320 0.007 0.000 0.218 288 A C 2.282 179.969 177.584 0.171 0.000 1.169 288 A CA 1.524 53.652 52.037 0.151 0.000 0.635 288 A CB -0.521 18.539 19.000 0.101 0.000 0.810 288 A HN 0.398 nan 8.150 nan 0.000 0.445 289 R N -0.404 120.188 120.500 0.154 0.000 2.075 289 R HA -0.076 4.268 4.340 0.007 0.000 0.232 289 R C 2.356 178.782 176.300 0.209 0.000 1.126 289 R CA 1.285 57.505 56.100 0.200 0.000 0.963 289 R CB -0.395 29.994 30.300 0.148 0.000 0.858 289 R HN 0.442 nan 8.270 nan 0.000 0.435 290 A N 0.917 123.818 122.820 0.135 0.000 1.892 290 A HA -0.213 4.112 4.320 0.007 0.000 0.218 290 A C 2.367 179.965 177.584 0.024 0.000 1.188 290 A CA 2.043 54.114 52.037 0.058 0.000 0.631 290 A CB -0.964 18.051 19.000 0.024 0.000 0.822 290 A HN 0.543 nan 8.150 nan 0.000 0.447 291 A N -1.252 121.620 122.820 0.088 0.000 1.902 291 A HA -0.060 4.264 4.320 0.007 0.000 0.217 291 A C 2.102 179.873 177.584 0.312 0.000 1.181 291 A CA 1.743 53.890 52.037 0.184 0.000 0.623 291 A CB -0.753 18.428 19.000 0.302 0.000 0.818 291 A HN 0.881 nan 8.150 nan 0.000 0.443 292 F N 0.774 120.806 119.950 0.136 0.000 2.186 292 F HA -0.093 4.438 4.527 0.007 0.000 0.299 292 F C 2.049 177.915 175.800 0.109 0.000 1.090 292 F CA 2.067 60.139 58.000 0.121 0.000 1.307 292 F CB -0.234 38.812 39.000 0.077 0.000 1.019 292 F HN 0.343 nan 8.300 nan 0.000 0.489 293 E N 0.065 120.211 120.200 -0.089 0.000 2.072 293 E HA -0.218 4.137 4.350 0.007 0.000 0.190 293 E C 2.134 178.654 176.600 -0.134 0.000 0.982 293 E CA 1.190 57.467 56.400 -0.205 0.000 0.803 293 E CB -0.234 29.458 29.700 -0.014 0.000 0.755 293 E HN 0.568 nan 8.360 nan 0.000 0.453 294 E N 0.607 120.770 120.200 -0.063 0.000 2.038 294 E HA -0.252 4.103 4.350 0.007 0.000 0.195 294 E C 2.009 178.692 176.600 0.139 0.000 1.000 294 E CA 1.303 57.685 56.400 -0.030 0.000 0.803 294 E CB -0.100 29.440 29.700 -0.267 0.000 0.750 294 E HN 0.234 nan 8.360 nan 0.000 0.448 295 A N 0.667 123.642 122.820 0.258 0.000 1.940 295 A HA -0.185 4.140 4.320 0.007 0.000 0.219 295 A C 2.146 179.775 177.584 0.074 0.000 1.176 295 A CA 1.452 53.618 52.037 0.216 0.000 0.631 295 A CB -0.693 18.406 19.000 0.165 0.000 0.814 295 A HN 0.392 nan 8.150 nan 0.000 0.446 296 L N -0.205 120.923 121.223 -0.158 0.000 2.017 296 L HA -0.103 4.241 4.340 0.007 0.000 0.208 296 L C 2.401 179.209 176.870 -0.104 0.000 1.073 296 L CA 1.936 56.635 54.840 -0.234 0.000 0.745 296 L CB -0.539 41.171 42.059 -0.582 0.000 0.894 296 L HN 0.144 nan 8.230 nan 0.000 0.432 297 V N -0.487 119.382 119.914 -0.075 0.000 2.287 297 V HA -0.333 3.792 4.120 0.007 0.000 0.248 297 V C 2.335 178.428 176.094 -0.001 0.000 1.053 297 V CA 2.238 64.512 62.300 -0.043 0.000 1.027 297 V CB -0.860 30.948 31.823 -0.026 0.000 0.646 297 V HN 0.547 nan 8.190 nan 0.000 0.447 298 F N 1.417 121.338 119.950 -0.048 0.000 2.091 298 F HA -0.280 4.251 4.527 0.008 0.000 0.299 298 F C 2.281 178.059 175.800 -0.036 0.000 1.103 298 F CA 1.904 59.894 58.000 -0.017 0.000 1.228 298 F CB -0.502 38.524 39.000 0.043 0.000 0.984 298 F HN 0.091 nan 8.300 nan 0.000 0.477 299 A N -0.562 122.328 122.820 0.117 0.000 2.015 299 A HA -0.172 4.153 4.320 0.007 0.000 0.219 299 A C 2.081 179.591 177.584 -0.123 0.000 1.163 299 A CA 1.669 53.725 52.037 0.032 0.000 0.646 299 A CB -0.568 18.479 19.000 0.078 0.000 0.806 299 A HN 0.493 nan 8.150 nan 0.000 0.448 300 K N -0.256 120.024 120.400 -0.200 0.000 2.393 300 K HA 0.034 4.359 4.320 0.007 0.000 0.193 300 K C 1.193 177.341 176.600 -0.753 0.000 1.026 300 K CA 0.849 56.922 56.287 -0.356 0.000 1.064 300 K CB 0.253 32.615 32.500 -0.230 0.000 0.833 300 K HN 0.572 nan 8.250 nan 0.000 0.521 301 S N -0.807 114.564 115.700 -0.548 0.000 2.780 301 S HA 0.150 4.624 4.470 0.007 0.000 0.248 301 S C -0.402 174.046 174.600 -0.254 0.000 1.036 301 S CA -0.652 57.267 58.200 -0.469 0.000 1.061 301 S CB 0.526 63.572 63.200 -0.258 0.000 1.037 301 S HN -0.008 nan 8.310 nan 0.000 0.584 302 D N 1.579 121.817 120.400 -0.270 0.000 2.936 302 D HA 0.275 4.919 4.640 0.007 0.000 0.238 302 D C 0.379 176.612 176.300 -0.113 0.000 1.248 302 D CA -0.059 53.755 54.000 -0.309 0.000 0.903 302 D CB 2.478 42.707 40.800 -0.951 0.000 1.544 302 D HN 0.170 nan 8.370 nan 0.000 0.543 303 T N 0.264 114.796 114.554 -0.036 0.000 3.060 303 T HA 0.055 4.410 4.350 0.007 0.000 0.249 303 T C 0.897 175.618 174.700 0.034 0.000 1.079 303 T CA -0.107 61.991 62.100 -0.004 0.000 1.013 303 T CB 0.101 68.939 68.868 -0.049 0.000 0.975 303 T HN 0.474 nan 8.240 nan 0.000 0.518 304 R N 0.878 121.390 120.500 0.019 0.000 3.405 304 R HA -0.187 4.157 4.340 0.007 0.000 0.258 304 R C 1.308 177.643 176.300 0.058 0.000 1.030 304 R CA 0.800 56.944 56.100 0.073 0.000 0.691 304 R CB -2.535 27.846 30.300 0.134 0.000 1.093 304 R HN 1.109 nan 8.270 nan 0.000 0.448 305 G N -2.475 106.345 108.800 0.034 0.000 2.179 305 G HA2 -0.297 3.667 3.960 0.007 0.000 0.260 305 G HA3 -0.297 3.667 3.960 0.007 0.000 0.260 305 G C 0.572 175.486 174.900 0.023 0.000 0.977 305 G CA 0.724 45.838 45.100 0.024 0.000 0.641 305 G HN 0.866 nan 8.290 nan 0.000 0.533 306 G N -0.655 108.166 108.800 0.035 0.000 2.583 306 G HA2 0.644 4.609 3.960 0.007 0.000 0.280 306 G HA3 0.644 4.609 3.960 0.007 0.000 0.280 306 G C 1.244 176.145 174.900 0.001 0.000 1.376 306 G CA 0.874 45.999 45.100 0.041 0.000 1.043 306 G HN 1.163 nan 8.290 nan 0.000 0.538 307 S N -1.621 114.076 115.700 -0.005 0.000 2.486 307 S HA 0.153 4.627 4.470 0.007 0.000 0.220 307 S C 0.748 175.284 174.600 -0.107 0.000 1.011 307 S CA 0.423 58.595 58.200 -0.047 0.000 0.921 307 S CB -0.188 62.994 63.200 -0.030 0.000 0.785 307 S HN 0.725 nan 8.310 nan 0.000 0.517 308 K N 0.362 120.695 120.400 -0.113 0.000 2.385 308 K HA 0.434 4.758 4.320 0.007 0.000 0.248 308 K C -1.205 175.271 176.600 -0.207 0.000 0.955 308 K CA -0.924 55.239 56.287 -0.208 0.000 0.816 308 K CB 0.722 33.114 32.500 -0.180 0.000 1.250 308 K HN -0.011 nan 8.250 nan 0.000 0.434 309 H N 1.984 120.973 119.070 -0.136 0.000 2.972 309 H HA -0.026 4.534 4.556 0.008 0.000 0.343 309 H C 1.379 176.594 175.328 -0.189 0.000 1.054 309 H CA 0.505 56.468 56.048 -0.143 0.000 1.412 309 H CB 0.608 30.297 29.762 -0.122 0.000 1.385 309 H HN 0.766 nan 8.280 nan 0.000 0.600 310 I N 0.430 121.011 120.570 0.017 0.000 2.567 310 I HA -0.149 4.026 4.170 0.007 0.000 0.257 310 I C 2.277 178.396 176.117 0.003 0.000 1.184 310 I CA 1.067 62.390 61.300 0.037 0.000 1.451 310 I CB -0.246 37.880 38.000 0.209 0.000 1.089 310 I HN 0.475 nan 8.210 nan 0.000 0.441 311 I N 1.533 122.106 120.570 0.005 0.000 2.623 311 I HA -0.244 3.930 4.170 0.007 0.000 0.261 311 I C 2.050 178.149 176.117 -0.029 0.000 1.204 311 I CA 1.357 62.661 61.300 0.007 0.000 1.444 311 I CB -0.147 37.852 38.000 -0.002 0.000 1.094 311 I HN 0.316 nan 8.210 nan 0.000 0.451 312 E N -0.236 119.886 120.200 -0.131 0.000 2.435 312 E HA -0.023 4.331 4.350 0.007 0.000 0.195 312 E C 0.161 176.672 176.600 -0.149 0.000 1.029 312 E CA 0.342 56.648 56.400 -0.156 0.000 0.865 312 E CB -0.166 29.418 29.700 -0.194 0.000 0.833 312 E HN 0.522 nan 8.360 nan 0.000 0.510 313 H N 1.438 120.527 119.070 0.032 0.000 2.742 313 H HA 0.134 4.694 4.556 0.007 0.000 0.302 313 H C 1.249 176.594 175.328 0.028 0.000 1.069 313 H CA 0.068 56.132 56.048 0.027 0.000 1.446 313 H CB 0.859 30.637 29.762 0.028 0.000 1.462 313 H HN 0.117 nan 8.280 nan 0.000 0.499 314 Q N 2.001 121.885 119.800 0.140 0.000 2.112 314 Q HA -0.148 4.196 4.340 0.007 0.000 0.206 314 Q C 1.793 177.839 176.000 0.078 0.000 0.987 314 Q CA 1.865 57.719 55.803 0.084 0.000 0.858 314 Q CB 0.123 28.897 28.738 0.061 0.000 0.905 314 Q HN 0.523 nan 8.270 nan 0.000 0.420 315 S N -0.049 115.699 115.700 0.079 0.000 2.402 315 S HA -0.095 4.380 4.470 0.007 0.000 0.229 315 S C 2.075 176.715 174.600 0.066 0.000 1.021 315 S CA 0.960 59.194 58.200 0.056 0.000 0.974 315 S CB -0.055 63.164 63.200 0.032 0.000 0.800 315 S HN 0.156 nan 8.310 nan 0.000 0.484 316 V N 1.985 121.958 119.914 0.099 0.000 2.283 316 V HA -0.146 3.979 4.120 0.007 0.000 0.243 316 V C 2.687 178.836 176.094 0.091 0.000 1.039 316 V CA 1.604 63.965 62.300 0.102 0.000 1.016 316 V CB -1.288 30.621 31.823 0.144 0.000 0.650 316 V HN 0.518 nan 8.190 nan 0.000 0.449 317 A N 0.175 123.048 122.820 0.088 0.000 1.892 317 A HA -0.319 4.005 4.320 0.007 0.000 0.218 317 A C 1.981 179.611 177.584 0.077 0.000 1.188 317 A CA 2.311 54.395 52.037 0.077 0.000 0.631 317 A CB -0.831 18.207 19.000 0.063 0.000 0.822 317 A HN 0.549 nan 8.150 nan 0.000 0.447 318 D N -0.178 120.261 120.400 0.065 0.000 2.133 318 D HA -0.154 4.491 4.640 0.007 0.000 0.195 318 D C 1.934 178.271 176.300 0.060 0.000 0.997 318 D CA 1.357 55.390 54.000 0.054 0.000 0.840 318 D CB -0.177 40.648 40.800 0.042 0.000 0.947 318 D HN 0.271 nan 8.370 nan 0.000 0.452 319 K N 0.418 120.858 120.400 0.066 0.000 2.026 319 K HA -0.043 4.281 4.320 0.007 0.000 0.208 319 K C 2.470 179.139 176.600 0.115 0.000 1.048 319 K CA 0.425 56.755 56.287 0.071 0.000 0.929 319 K CB -0.785 31.751 32.500 0.059 0.000 0.713 319 K HN 0.261 nan 8.250 nan 0.000 0.439 320 L N 0.591 121.904 121.223 0.150 0.000 2.017 320 L HA -0.146 4.199 4.340 0.007 0.000 0.208 320 L C 2.492 179.514 176.870 0.252 0.000 1.073 320 L CA 0.976 55.977 54.840 0.267 0.000 0.745 320 L CB -0.498 41.695 42.059 0.223 0.000 0.894 320 L HN 0.077 nan 8.230 nan 0.000 0.432 321 I N 0.065 120.722 120.570 0.145 0.000 2.151 321 I HA -0.350 3.824 4.170 0.007 0.000 0.243 321 I C 2.154 178.291 176.117 0.032 0.000 1.080 321 I CA 1.437 62.785 61.300 0.079 0.000 1.339 321 I CB -0.457 37.577 38.000 0.056 0.000 1.039 321 I HN 0.311 nan 8.210 nan 0.000 0.409 322 D N 0.392 120.816 120.400 0.041 0.000 2.117 322 D HA -0.153 4.491 4.640 0.007 0.000 0.197 322 D C 2.284 178.577 176.300 -0.012 0.000 0.987 322 D CA 1.267 55.276 54.000 0.016 0.000 0.829 322 D CB -0.515 40.301 40.800 0.026 0.000 0.961 322 D HN 0.391 nan 8.370 nan 0.000 0.460 323 C N 0.678 119.987 119.300 0.015 0.000 2.429 323 C HA -0.104 4.361 4.460 0.007 0.000 0.277 323 C C 2.524 177.340 174.990 -0.290 0.000 1.262 323 C CA 0.454 59.447 59.018 -0.042 0.000 1.733 323 C CB -0.569 27.274 27.740 0.171 0.000 2.010 323 C HN 0.220 nan 8.230 nan 0.000 0.483 324 K N 1.336 121.506 120.400 -0.383 0.000 2.057 324 K HA -0.003 4.322 4.320 0.007 0.000 0.207 324 K C 1.585 178.018 176.600 -0.279 0.000 1.049 324 K CA 1.531 57.493 56.287 -0.541 0.000 0.931 324 K CB -0.617 31.697 32.500 -0.311 0.000 0.714 324 K HN 0.514 nan 8.250 nan 0.000 0.440 325 I N 0.060 120.540 120.570 -0.150 0.000 2.252 325 I HA -0.242 3.933 4.170 0.007 0.000 0.245 325 I C 2.270 178.355 176.117 -0.053 0.000 1.102 325 I CA 1.102 62.351 61.300 -0.084 0.000 1.385 325 I CB -0.160 37.819 38.000 -0.035 0.000 1.064 325 I HN 0.128 nan 8.210 nan 0.000 0.414 326 R N 0.496 120.962 120.500 -0.058 0.000 2.081 326 R HA -0.130 4.215 4.340 0.007 0.000 0.235 326 R C 2.292 178.561 176.300 -0.052 0.000 1.131 326 R CA 1.296 57.377 56.100 -0.032 0.000 0.960 326 R CB -0.330 29.920 30.300 -0.083 0.000 0.856 326 R HN 0.316 nan 8.270 nan 0.000 0.436 327 L N 0.012 121.153 121.223 -0.136 0.000 2.027 327 L HA -0.156 4.188 4.340 0.007 0.000 0.206 327 L C 2.503 179.285 176.870 -0.146 0.000 1.074 327 L CA 1.160 55.909 54.840 -0.151 0.000 0.745 327 L CB -0.345 41.565 42.059 -0.249 0.000 0.898 327 L HN 0.112 nan 8.230 nan 0.000 0.433 328 E N 0.281 120.378 120.200 -0.171 0.000 2.038 328 E HA -0.228 4.127 4.350 0.007 0.000 0.195 328 E C 2.145 178.655 176.600 -0.150 0.000 1.000 328 E CA 2.331 58.622 56.400 -0.181 0.000 0.803 328 E CB -0.314 29.282 29.700 -0.173 0.000 0.750 328 E HN 0.529 nan 8.360 nan 0.000 0.448 329 T N -2.121 112.392 114.554 -0.068 0.000 2.759 329 T HA -0.132 4.223 4.350 0.007 0.000 0.269 329 T C 2.214 176.929 174.700 0.025 0.000 1.042 329 T CA 1.580 63.660 62.100 -0.033 0.000 1.140 329 T CB -0.614 68.264 68.868 0.017 0.000 0.864 329 T HN 0.009 nan 8.240 nan 0.000 0.455 330 S N 1.176 116.951 115.700 0.126 0.000 2.356 330 S HA -0.057 4.417 4.470 0.007 0.000 0.223 330 S C 2.165 176.748 174.600 -0.030 0.000 1.032 330 S CA 1.358 59.635 58.200 0.128 0.000 1.005 330 S CB -0.396 62.839 63.200 0.058 0.000 0.867 330 S HN 0.579 nan 8.310 nan 0.000 0.449 331 R N 0.410 120.815 120.500 -0.159 0.000 2.073 331 R HA -0.037 4.307 4.340 0.007 0.000 0.234 331 R C 1.993 178.002 176.300 -0.485 0.000 1.134 331 R CA 1.012 56.899 56.100 -0.355 0.000 0.952 331 R CB -0.381 29.616 30.300 -0.505 0.000 0.850 331 R HN 0.218 nan 8.270 nan 0.000 0.433 332 L N 0.740 121.742 121.223 -0.368 0.000 2.043 332 L HA -0.200 4.145 4.340 0.007 0.000 0.212 332 L C 2.207 179.066 176.870 -0.018 0.000 1.075 332 L CA 1.447 56.172 54.840 -0.191 0.000 0.752 332 L CB -0.931 41.038 42.059 -0.150 0.000 0.891 332 L HN 0.293 nan 8.230 nan 0.000 0.432 333 L N -1.550 119.656 121.223 -0.028 0.000 2.156 333 L HA -0.089 4.256 4.340 0.007 0.000 0.208 333 L C 2.337 179.253 176.870 0.076 0.000 1.095 333 L CA 1.210 56.062 54.840 0.019 0.000 0.770 333 L CB -0.333 41.721 42.059 -0.008 0.000 0.914 333 L HN 0.010 nan 8.230 nan 0.000 0.439 334 V N -1.456 118.512 119.914 0.089 0.000 2.307 334 V HA -0.250 3.875 4.120 0.007 0.000 0.245 334 V C 2.216 178.494 176.094 0.307 0.000 1.045 334 V CA 1.791 64.191 62.300 0.166 0.000 1.024 334 V CB -0.859 31.065 31.823 0.169 0.000 0.651 334 V HN 0.523 nan 8.190 nan 0.000 0.449 335 W N 0.703 122.026 121.300 0.038 0.000 2.358 335 W HA -0.107 4.557 4.660 0.007 0.000 0.303 335 W C 2.521 179.056 176.519 0.027 0.000 1.208 335 W CA 1.378 58.747 57.345 0.040 0.000 1.274 335 W CB -0.981 28.524 29.460 0.074 0.000 1.138 335 W HN 0.198 nan 8.180 nan 0.000 0.515 336 K N 0.807 121.365 120.400 0.263 0.000 2.057 336 K HA -0.114 4.210 4.320 0.007 0.000 0.207 336 K C 2.091 178.743 176.600 0.087 0.000 1.049 336 K CA 2.188 58.557 56.287 0.137 0.000 0.931 336 K CB -0.791 31.766 32.500 0.096 0.000 0.714 336 K HN -0.064 nan 8.250 nan 0.000 0.440 337 A N 0.309 123.182 122.820 0.089 0.000 1.897 337 A HA -0.053 4.271 4.320 0.007 0.000 0.215 337 A C 2.293 179.903 177.584 0.044 0.000 1.181 337 A CA 1.698 53.764 52.037 0.047 0.000 0.620 337 A CB -0.924 18.100 19.000 0.041 0.000 0.821 337 A HN 0.265 nan 8.150 nan 0.000 0.443 338 V N -3.060 116.896 119.914 0.070 0.000 2.427 338 V HA -0.145 3.979 4.120 0.007 0.000 0.248 338 V C 2.142 178.253 176.094 0.028 0.000 1.051 338 V CA 2.659 64.988 62.300 0.047 0.000 1.048 338 V CB -1.734 30.116 31.823 0.045 0.000 0.666 338 V HN 0.361 nan 8.190 nan 0.000 0.456 339 T N 0.640 115.211 114.554 0.028 0.000 2.867 339 T HA -0.121 4.233 4.350 0.007 0.000 0.268 339 T C 1.912 176.617 174.700 0.008 0.000 1.057 339 T CA 2.199 64.303 62.100 0.007 0.000 1.136 339 T CB -0.507 68.363 68.868 0.003 0.000 0.874 339 T HN 0.710 nan 8.240 nan 0.000 0.466 340 T N 2.377 116.939 114.554 0.012 0.000 2.708 340 T HA 0.031 4.386 4.350 0.007 0.000 0.266 340 T C 1.947 176.654 174.700 0.011 0.000 1.037 340 T CA 0.895 62.996 62.100 0.002 0.000 1.146 340 T CB -0.464 68.396 68.868 -0.013 0.000 0.865 340 T HN 0.256 nan 8.240 nan 0.000 0.435 341 L N 0.682 121.918 121.223 0.021 0.000 2.127 341 L HA -0.122 4.223 4.340 0.007 0.000 0.211 341 L C 2.543 179.459 176.870 0.076 0.000 1.089 341 L CA 1.391 56.269 54.840 0.063 0.000 0.757 341 L CB -0.492 41.612 42.059 0.074 0.000 0.899 341 L HN 0.336 nan 8.230 nan 0.000 0.434 342 E N -0.980 119.246 120.200 0.043 0.000 2.435 342 E HA -0.106 4.249 4.350 0.007 0.000 0.195 342 E C 0.351 176.968 176.600 0.029 0.000 1.029 342 E CA -0.069 56.350 56.400 0.032 0.000 0.865 342 E CB 0.138 29.846 29.700 0.013 0.000 0.833 342 E HN 0.242 nan 8.360 nan 0.000 0.510 343 D N 1.248 121.665 120.400 0.030 0.000 2.352 343 D HA -0.012 4.633 4.640 0.007 0.000 0.245 343 D C 0.434 176.757 176.300 0.038 0.000 1.224 343 D CA 0.240 54.254 54.000 0.024 0.000 0.879 343 D CB 0.759 41.568 40.800 0.015 0.000 1.057 343 D HN 0.022 nan 8.370 nan 0.000 0.491 344 E N 2.236 122.455 120.200 0.032 0.000 2.265 344 E HA -0.145 4.209 4.350 0.007 0.000 0.196 344 E C 1.433 178.056 176.600 0.038 0.000 0.996 344 E CA 0.668 57.090 56.400 0.037 0.000 0.832 344 E CB 0.182 29.896 29.700 0.023 0.000 0.756 344 E HN 0.556 nan 8.360 nan 0.000 0.491 345 A N 0.486 123.324 122.820 0.030 0.000 2.235 345 A HA 0.077 4.401 4.320 0.007 0.000 0.208 345 A C 0.720 178.324 177.584 0.034 0.000 1.172 345 A CA 0.223 52.277 52.037 0.028 0.000 0.786 345 A CB -0.050 18.962 19.000 0.020 0.000 0.804 345 A HN 0.046 nan 8.150 nan 0.000 0.479 346 L N 0.199 121.447 121.223 0.043 0.000 2.325 346 L HA 0.329 4.674 4.340 0.007 0.000 0.278 346 L C 0.209 177.122 176.870 0.071 0.000 1.023 346 L CA -0.713 54.153 54.840 0.043 0.000 0.811 346 L CB 1.412 43.487 42.059 0.025 0.000 1.249 346 L HN 0.213 nan 8.230 nan 0.000 0.431 347 E N 1.440 121.678 120.200 0.064 0.000 2.418 347 E HA -0.129 4.226 4.350 0.007 0.000 0.261 347 E C 0.231 176.911 176.600 0.134 0.000 1.070 347 E CA 0.159 56.620 56.400 0.101 0.000 0.931 347 E CB 1.018 30.761 29.700 0.071 0.000 0.954 347 E HN 0.649 nan 8.360 nan 0.000 0.439 348 W N 4.432 125.736 121.300 0.007 0.000 2.335 348 W HA -0.277 4.387 4.660 0.008 0.000 0.311 348 W C 1.744 178.271 176.519 0.013 0.000 1.213 348 W CA 1.862 59.211 57.345 0.007 0.000 1.274 348 W CB 0.029 29.491 29.460 0.004 0.000 1.148 348 W HN 0.613 nan 8.180 nan 0.000 0.498 349 K N 0.071 120.418 120.400 -0.089 0.000 2.113 349 K HA -0.221 4.103 4.320 0.007 0.000 0.208 349 K C 1.631 178.103 176.600 -0.214 0.000 1.047 349 K CA 2.201 58.383 56.287 -0.174 0.000 0.928 349 K CB -1.180 31.314 32.500 -0.009 0.000 0.716 349 K HN 0.097 nan 8.250 nan 0.000 0.446 350 V N 1.626 121.456 119.914 -0.140 0.000 2.358 350 V HA -0.206 3.918 4.120 0.007 0.000 0.246 350 V C 2.302 178.278 176.094 -0.197 0.000 1.047 350 V CA 1.959 64.189 62.300 -0.116 0.000 1.035 350 V CB -0.471 31.316 31.823 -0.061 0.000 0.658 350 V HN 0.368 nan 8.190 nan 0.000 0.452 351 K N -0.311 119.904 120.400 -0.308 0.000 2.025 351 K HA -0.132 4.193 4.320 0.007 0.000 0.207 351 K C 2.109 178.362 176.600 -0.578 0.000 1.049 351 K CA 1.299 57.348 56.287 -0.397 0.000 0.933 351 K CB -0.387 31.871 32.500 -0.404 0.000 0.714 351 K HN 0.261 nan 8.250 nan 0.000 0.438 352 L N 1.994 122.667 121.223 -0.917 0.000 2.012 352 L HA -0.206 4.138 4.340 0.007 0.000 0.210 352 L C 2.354 179.020 176.870 -0.340 0.000 1.073 352 L CA 1.847 56.249 54.840 -0.730 0.000 0.748 352 L CB -0.395 41.214 42.059 -0.751 0.000 0.891 352 L HN 0.212 nan 8.230 nan 0.000 0.431 353 E N -0.788 119.254 120.200 -0.263 0.000 2.058 353 E HA -0.311 4.043 4.350 0.007 0.000 0.194 353 E C 2.188 178.721 176.600 -0.111 0.000 0.997 353 E CA 1.950 58.262 56.400 -0.146 0.000 0.801 353 E CB -0.182 29.476 29.700 -0.070 0.000 0.746 353 E HN 0.483 nan 8.360 nan 0.000 0.450 354 M N 0.660 120.190 119.600 -0.116 0.000 2.159 354 M HA -0.095 4.389 4.480 0.007 0.000 0.263 354 M C 1.960 178.222 176.300 -0.062 0.000 1.063 354 M CA 1.821 57.078 55.300 -0.071 0.000 1.110 354 M CB -0.343 32.219 32.600 -0.063 0.000 1.374 354 M HN 0.140 nan 8.290 nan 0.000 0.411 355 A N -0.316 122.443 122.820 -0.101 0.000 1.929 355 A HA -0.092 4.232 4.320 0.007 0.000 0.216 355 A C 2.036 179.595 177.584 -0.042 0.000 1.176 355 A CA 1.653 53.650 52.037 -0.067 0.000 0.628 355 A CB -0.515 18.430 19.000 -0.092 0.000 0.816 355 A HN 0.521 nan 8.150 nan 0.000 0.444 356 M N -0.395 119.169 119.600 -0.060 0.000 2.086 356 M HA -0.167 4.317 4.480 0.007 0.000 0.261 356 M C 2.221 178.515 176.300 -0.011 0.000 1.067 356 M CA 1.457 56.735 55.300 -0.037 0.000 1.116 356 M CB -1.690 30.876 32.600 -0.056 0.000 1.348 356 M HN 0.514 nan 8.290 nan 0.000 0.407 357 Q N -0.320 119.473 119.800 -0.012 0.000 2.077 357 Q HA -0.172 4.172 4.340 0.007 0.000 0.206 357 Q C 2.032 178.069 176.000 0.061 0.000 0.989 357 Q CA 2.370 58.184 55.803 0.018 0.000 0.853 357 Q CB -0.372 28.367 28.738 0.003 0.000 0.907 357 Q HN 0.543 nan 8.270 nan 0.000 0.418 358 T N 0.921 115.502 114.554 0.046 0.000 2.708 358 T HA -0.144 4.210 4.350 0.007 0.000 0.266 358 T C 1.717 176.466 174.700 0.081 0.000 1.037 358 T CA 1.063 63.207 62.100 0.074 0.000 1.146 358 T CB -0.087 68.809 68.868 0.047 0.000 0.865 358 T HN 0.104 nan 8.240 nan 0.000 0.435 359 K N 1.134 121.560 120.400 0.044 0.000 2.025 359 K HA 0.015 4.339 4.320 0.007 0.000 0.207 359 K C 2.260 178.891 176.600 0.050 0.000 1.049 359 K CA 1.184 57.491 56.287 0.033 0.000 0.933 359 K CB -0.613 31.892 32.500 0.008 0.000 0.714 359 K HN 0.370 nan 8.250 nan 0.000 0.438 360 I N -0.020 120.583 120.570 0.056 0.000 2.099 360 I HA -0.322 3.853 4.170 0.007 0.000 0.239 360 I C 2.505 178.673 176.117 0.086 0.000 1.066 360 I CA 1.616 62.953 61.300 0.061 0.000 1.324 360 I CB -0.527 37.506 38.000 0.055 0.000 1.037 360 I HN 0.146 nan 8.210 nan 0.000 0.401 361 Y N 1.891 122.193 120.300 0.005 0.000 2.089 361 Y HA -0.327 4.227 4.550 0.007 0.000 0.282 361 Y C 2.985 178.889 175.900 0.008 0.000 1.139 361 Y CA 2.409 60.512 58.100 0.005 0.000 1.123 361 Y CB -0.761 37.700 38.460 0.001 0.000 0.980 361 Y HN 0.312 nan 8.280 nan 0.000 0.493 362 T N -2.829 111.739 114.554 0.024 0.000 2.788 362 T HA -0.215 4.140 4.350 0.007 0.000 0.268 362 T C 1.831 176.476 174.700 -0.093 0.000 1.044 362 T CA 2.066 64.123 62.100 -0.071 0.000 1.139 362 T CB -1.347 67.538 68.868 0.029 0.000 0.867 362 T HN 0.588 nan 8.240 nan 0.000 0.454 363 T N -0.406 114.134 114.554 -0.024 0.000 2.851 363 T HA -0.044 4.311 4.350 0.007 0.000 0.262 363 T C 1.679 176.388 174.700 0.014 0.000 1.043 363 T CA 1.035 63.164 62.100 0.049 0.000 1.140 363 T CB -0.502 68.442 68.868 0.125 0.000 0.872 363 T HN 0.209 nan 8.240 nan 0.000 0.446 364 D N 1.142 121.513 120.400 -0.047 0.000 2.097 364 D HA -0.025 4.619 4.640 0.007 0.000 0.195 364 D C 2.279 178.507 176.300 -0.119 0.000 0.989 364 D CA 0.779 54.739 54.000 -0.067 0.000 0.827 364 D CB -0.633 40.126 40.800 -0.068 0.000 0.966 364 D HN 0.252 nan 8.370 nan 0.000 0.456 365 V N 1.021 120.781 119.914 -0.256 0.000 2.626 365 V HA -0.182 3.942 4.120 0.007 0.000 0.252 365 V C 2.311 178.313 176.094 -0.154 0.000 1.067 365 V CA 1.548 63.666 62.300 -0.304 0.000 1.081 365 V CB -0.450 30.939 31.823 -0.723 0.000 0.686 365 V HN 0.175 nan 8.190 nan 0.000 0.468 366 A N -0.492 122.276 122.820 -0.087 0.000 1.930 366 A HA -0.132 4.193 4.320 0.007 0.000 0.217 366 A C 2.337 179.945 177.584 0.039 0.000 1.175 366 A CA 1.868 53.912 52.037 0.011 0.000 0.627 366 A CB -0.482 18.578 19.000 0.101 0.000 0.815 366 A HN 0.353 nan 8.150 nan 0.000 0.443 367 V N 0.208 120.135 119.914 0.022 0.000 2.295 367 V HA -0.285 3.839 4.120 0.007 0.000 0.246 367 V C 2.381 178.481 176.094 0.009 0.000 1.049 367 V CA 2.310 64.619 62.300 0.015 0.000 1.024 367 V CB -0.956 30.866 31.823 -0.003 0.000 0.648 367 V HN 0.648 nan 8.190 nan 0.000 0.447 368 E N -0.786 119.407 120.200 -0.012 0.000 2.058 368 E HA -0.295 4.059 4.350 0.007 0.000 0.194 368 E C 2.296 178.902 176.600 0.010 0.000 0.997 368 E CA 1.767 58.161 56.400 -0.010 0.000 0.801 368 E CB -0.473 29.209 29.700 -0.031 0.000 0.746 368 E HN 0.656 nan 8.360 nan 0.000 0.450 369 C N 0.511 119.819 119.300 0.013 0.000 2.413 369 C HA -0.136 4.328 4.460 0.007 0.000 0.276 369 C C 2.714 177.762 174.990 0.097 0.000 1.236 369 C CA 0.828 59.875 59.018 0.049 0.000 1.735 369 C CB -0.781 26.980 27.740 0.035 0.000 2.031 369 C HN 0.227 nan 8.230 nan 0.000 0.474 370 V N 1.018 120.992 119.914 0.100 0.000 2.295 370 V HA -0.195 3.929 4.120 0.007 0.000 0.246 370 V C 2.278 178.426 176.094 0.091 0.000 1.049 370 V CA 2.415 64.801 62.300 0.144 0.000 1.024 370 V CB -0.579 31.323 31.823 0.132 0.000 0.648 370 V HN 0.573 nan 8.190 nan 0.000 0.447 371 I N -0.008 120.589 120.570 0.044 0.000 2.226 371 I HA -0.228 3.947 4.170 0.007 0.000 0.245 371 I C 2.282 178.386 176.117 -0.023 0.000 1.100 371 I CA 1.606 62.908 61.300 0.004 0.000 1.374 371 I CB -0.457 37.544 38.000 0.003 0.000 1.057 371 I HN 0.315 nan 8.210 nan 0.000 0.413 372 D N 0.986 121.388 120.400 0.002 0.000 2.117 372 D HA -0.125 4.519 4.640 0.007 0.000 0.198 372 D C 2.268 178.560 176.300 -0.012 0.000 0.982 372 D CA 1.512 55.513 54.000 0.002 0.000 0.828 372 D CB -0.191 40.627 40.800 0.030 0.000 0.967 372 D HN 0.312 nan 8.370 nan 0.000 0.464 373 A N 0.704 123.537 122.820 0.022 0.000 1.883 373 A HA -0.221 4.104 4.320 0.007 0.000 0.217 373 A C 2.288 179.698 177.584 -0.291 0.000 1.186 373 A CA 1.708 53.743 52.037 -0.002 0.000 0.624 373 A CB -0.648 18.469 19.000 0.196 0.000 0.822 373 A HN 0.182 nan 8.150 nan 0.000 0.444 374 M N -0.867 118.493 119.600 -0.400 0.000 2.108 374 M HA -0.203 4.282 4.480 0.007 0.000 0.261 374 M C 2.143 178.231 176.300 -0.353 0.000 1.066 374 M CA 1.916 56.859 55.300 -0.594 0.000 1.107 374 M CB -0.376 32.021 32.600 -0.338 0.000 1.356 374 M HN 0.348 nan 8.290 nan 0.000 0.406 375 K N 0.093 120.375 120.400 -0.195 0.000 2.097 375 K HA -0.087 4.237 4.320 0.007 0.000 0.206 375 K C 2.049 178.586 176.600 -0.106 0.000 1.049 375 K CA 1.407 57.618 56.287 -0.125 0.000 0.933 375 K CB -0.204 32.253 32.500 -0.072 0.000 0.717 375 K HN 0.311 nan 8.250 nan 0.000 0.442 376 A N 0.758 123.518 122.820 -0.099 0.000 1.930 376 A HA -0.056 4.269 4.320 0.007 0.000 0.215 376 A C 2.271 179.833 177.584 -0.036 0.000 1.176 376 A CA 0.904 52.922 52.037 -0.032 0.000 0.632 376 A CB -0.323 18.684 19.000 0.012 0.000 0.819 376 A HN 0.052 nan 8.150 nan 0.000 0.445 377 V N -0.723 119.070 119.914 -0.201 0.000 2.515 377 V HA 0.163 4.287 4.120 0.007 0.000 0.250 377 V C 1.834 177.760 176.094 -0.281 0.000 1.058 377 V CA 1.186 63.252 62.300 -0.390 0.000 1.064 377 V CB -1.691 29.698 31.823 -0.723 0.000 0.675 377 V HN 1.124 nan 8.190 nan 0.000 0.461 378 G N -0.499 108.174 108.800 -0.212 0.000 2.512 378 G HA2 -0.407 3.558 3.960 0.007 0.000 0.240 378 G HA3 -0.407 3.558 3.960 0.007 0.000 0.240 378 G C 0.456 175.269 174.900 -0.146 0.000 1.246 378 G CA 0.385 45.405 45.100 -0.132 0.000 0.919 378 G HN 0.215 nan 8.290 nan 0.000 0.577 379 M N 0.550 120.099 119.600 -0.085 0.000 2.267 379 M HA 0.083 4.567 4.480 0.007 0.000 0.263 379 M C 2.281 178.570 176.300 -0.020 0.000 1.063 379 M CA 2.747 58.015 55.300 -0.054 0.000 1.090 379 M CB -0.427 32.154 32.600 -0.031 0.000 1.392 379 M HN 0.538 nan 8.290 nan 0.000 0.422 380 K N -0.645 119.715 120.400 -0.068 0.000 2.280 380 K HA -0.084 4.241 4.320 0.007 0.000 0.202 380 K C 1.840 178.413 176.600 -0.046 0.000 1.047 380 K CA 1.399 57.651 56.287 -0.057 0.000 0.942 380 K CB -0.270 32.164 32.500 -0.110 0.000 0.739 380 K HN 0.573 nan 8.250 nan 0.000 0.457 381 S N -0.311 115.310 115.700 -0.131 0.000 2.474 381 S HA -0.150 4.324 4.470 0.007 0.000 0.235 381 S C 1.639 176.300 174.600 0.101 0.000 0.997 381 S CA 0.513 58.652 58.200 -0.103 0.000 0.949 381 S CB -0.277 62.532 63.200 -0.652 0.000 0.766 381 S HN 0.344 nan 8.310 nan 0.000 0.517 382 Y N 2.440 122.711 120.300 -0.048 0.000 2.511 382 Y HA 0.567 5.122 4.550 0.008 0.000 0.279 382 Y C 0.900 176.804 175.900 0.006 0.000 1.157 382 Y CA -0.550 57.538 58.100 -0.020 0.000 1.300 382 Y CB -0.289 38.148 38.460 -0.039 0.000 1.052 382 Y HN 0.444 nan 8.280 nan 0.000 0.529 383 A N 0.024 122.859 122.820 0.024 0.000 2.340 383 A HA 0.389 4.713 4.320 0.007 0.000 0.331 383 A C 0.655 178.223 177.584 -0.026 0.000 1.140 383 A CA -0.754 51.269 52.037 -0.024 0.000 0.801 383 A CB 0.992 20.008 19.000 0.026 0.000 1.234 383 A HN 0.307 nan 8.150 nan 0.000 0.469 384 K N 0.803 121.173 120.400 -0.050 0.000 2.551 384 K HA -0.048 4.276 4.320 0.007 0.000 0.192 384 K C 0.130 176.710 176.600 -0.032 0.000 1.027 384 K CA 0.853 57.111 56.287 -0.048 0.000 1.059 384 K CB 0.168 32.633 32.500 -0.058 0.000 0.831 384 K HN 0.803 nan 8.250 nan 0.000 0.508 385 D N -0.007 120.384 120.400 -0.015 0.000 2.340 385 D HA -0.042 4.602 4.640 0.007 0.000 0.220 385 D C 0.608 176.904 176.300 -0.007 0.000 1.039 385 D CA 0.249 54.243 54.000 -0.010 0.000 0.866 385 D CB 0.239 41.041 40.800 0.004 0.000 0.913 385 D HN 0.095 nan 8.370 nan 0.000 0.523 386 M N -0.315 119.287 119.600 0.002 0.000 2.762 386 M HA 0.248 4.733 4.480 0.007 0.000 0.306 386 M C 0.935 177.179 176.300 -0.093 0.000 1.223 386 M CA -0.797 54.493 55.300 -0.017 0.000 0.896 386 M CB 2.189 34.862 32.600 0.123 0.000 1.684 386 M HN -0.318 nan 8.290 nan 0.000 0.491 387 S N 0.174 115.708 115.700 -0.277 0.000 2.428 387 S HA -0.019 4.456 4.470 0.007 0.000 0.230 387 S C 1.417 175.872 174.600 -0.242 0.000 1.014 387 S CA 1.058 59.081 58.200 -0.295 0.000 0.957 387 S CB -0.255 62.705 63.200 -0.400 0.000 0.784 387 S HN 0.503 nan 8.310 nan 0.000 0.499 388 F N 1.895 121.817 119.950 -0.048 0.000 2.091 388 F HA -0.076 4.455 4.527 0.007 0.000 0.299 388 F C -0.454 175.312 175.800 -0.057 0.000 1.103 388 F CA 0.983 58.958 58.000 -0.043 0.000 1.228 388 F CB -2.298 36.678 39.000 -0.039 0.000 0.984 388 F HN 0.194 nan 8.300 nan 0.000 0.477 389 P HA -0.216 nan 4.420 nan 0.000 0.215 389 P C 1.594 178.871 177.300 -0.039 0.000 1.157 389 P CA 1.907 64.993 63.100 -0.024 0.000 0.874 389 P CB -0.148 31.492 31.700 -0.100 0.000 0.790 390 R N 0.013 120.483 120.500 -0.050 0.000 2.070 390 R HA -0.115 4.230 4.340 0.007 0.000 0.233 390 R C 2.252 178.504 176.300 -0.081 0.000 1.137 390 R CA 1.510 57.566 56.100 -0.073 0.000 0.945 390 R CB -1.030 29.227 30.300 -0.072 0.000 0.845 390 R HN 0.123 nan 8.270 nan 0.000 0.430 391 L N 0.860 122.054 121.223 -0.049 0.000 2.079 391 L HA -0.217 4.127 4.340 0.007 0.000 0.210 391 L C 2.595 179.459 176.870 -0.009 0.000 1.081 391 L CA 0.909 55.738 54.840 -0.019 0.000 0.752 391 L CB -0.582 41.486 42.059 0.015 0.000 0.896 391 L HN 0.321 nan 8.230 nan 0.000 0.433 392 L N -0.047 121.186 121.223 0.016 0.000 2.017 392 L HA -0.180 4.164 4.340 0.007 0.000 0.208 392 L C 2.315 179.153 176.870 -0.055 0.000 1.073 392 L CA 1.792 56.636 54.840 0.007 0.000 0.745 392 L CB -0.649 41.430 42.059 0.033 0.000 0.894 392 L HN 0.231 nan 8.230 nan 0.000 0.432 393 N N -0.266 118.388 118.700 -0.077 0.000 2.142 393 N HA -0.185 4.559 4.740 0.007 0.000 0.186 393 N C 1.710 177.114 175.510 -0.177 0.000 1.023 393 N CA 1.724 54.711 53.050 -0.105 0.000 0.852 393 N CB -0.106 38.325 38.487 -0.094 0.000 0.998 393 N HN 0.565 nan 8.380 nan 0.000 0.424 394 E N 0.600 120.651 120.200 -0.249 0.000 2.072 394 E HA -0.095 4.260 4.350 0.007 0.000 0.191 394 E C 1.954 178.269 176.600 -0.474 0.000 0.985 394 E CA 0.564 56.703 56.400 -0.435 0.000 0.801 394 E CB -0.029 29.365 29.700 -0.510 0.000 0.750 394 E HN 0.017 nan 8.360 nan 0.000 0.452 395 V N 0.982 120.689 119.914 -0.344 0.000 2.626 395 V HA -0.180 3.945 4.120 0.007 0.000 0.252 395 V C 1.854 177.718 176.094 -0.383 0.000 1.067 395 V CA 1.133 63.212 62.300 -0.368 0.000 1.081 395 V CB -0.114 31.692 31.823 -0.027 0.000 0.686 395 V HN 0.317 nan 8.190 nan 0.000 0.468 396 M N -1.360 118.079 119.600 -0.268 0.000 2.630 396 M HA -0.052 4.433 4.480 0.007 0.000 0.254 396 M C 2.079 178.241 176.300 -0.229 0.000 1.092 396 M CA 1.057 56.249 55.300 -0.180 0.000 1.087 396 M CB -1.949 30.584 32.600 -0.111 0.000 1.453 396 M HN 0.635 nan 8.290 nan 0.000 0.509 397 C N -0.149 118.901 119.300 -0.416 0.000 2.475 397 C HA -0.150 4.315 4.460 0.007 0.000 0.279 397 C C 2.507 177.273 174.990 -0.373 0.000 1.322 397 C CA 0.540 59.285 59.018 -0.455 0.000 1.734 397 C CB -0.858 26.483 27.740 -0.665 0.000 2.005 397 C HN 0.500 nan 8.230 nan 0.000 0.495 398 Y N 2.384 122.536 120.300 -0.246 0.000 2.163 398 Y HA 0.032 4.586 4.550 0.007 0.000 0.288 398 Y C 0.073 176.051 175.900 0.130 0.000 1.136 398 Y CA 1.083 59.144 58.100 -0.067 0.000 1.147 398 Y CB -2.480 35.965 38.460 -0.025 0.000 0.987 398 Y HN 0.371 nan 8.280 nan 0.000 0.509 399 P HA -0.098 nan 4.420 nan 0.000 0.225 399 P C 1.263 178.611 177.300 0.080 0.000 1.148 399 P CA 1.501 64.664 63.100 0.105 0.000 0.779 399 P CB -0.046 31.678 31.700 0.040 0.000 0.780 400 L N -2.076 119.192 121.223 0.075 0.000 2.357 400 L HA 0.177 4.521 4.340 0.007 0.000 0.211 400 L C 1.746 178.644 176.870 0.046 0.000 1.075 400 L CA 0.064 54.907 54.840 0.005 0.000 0.830 400 L CB -0.421 41.589 42.059 -0.081 0.000 0.996 400 L HN -0.030 nan 8.230 nan 0.000 0.467 401 F N -0.552 119.324 119.950 -0.125 0.000 2.377 401 F HA 0.347 4.878 4.527 0.007 0.000 0.335 401 F C 0.630 176.384 175.800 -0.077 0.000 1.099 401 F CA -0.885 57.030 58.000 -0.142 0.000 1.072 401 F CB 0.411 39.340 39.000 -0.118 0.000 1.417 401 F HN -0.056 nan 8.300 nan 0.000 0.495 402 D N 0.861 120.923 120.400 -0.564 0.000 2.701 402 D HA -0.083 4.561 4.640 0.007 0.000 0.235 402 D C 0.009 176.150 176.300 -0.265 0.000 1.155 402 D CA 1.633 55.323 54.000 -0.517 0.000 0.649 402 D CB -1.398 38.884 40.800 -0.863 0.000 1.050 402 D HN 1.492 nan 8.370 nan 0.000 0.425 403 G N -0.847 107.798 108.800 -0.259 0.000 3.273 403 G HA2 0.277 4.242 3.960 0.007 0.000 0.325 403 G HA3 0.277 4.242 3.960 0.007 0.000 0.325 403 G C 0.619 175.449 174.900 -0.116 0.000 0.960 403 G CA 0.083 45.051 45.100 -0.219 0.000 0.808 403 G HN 1.000 nan 8.290 nan 0.000 0.387 404 G N 1.588 110.330 108.800 -0.097 0.000 2.474 404 G HA2 0.317 4.281 3.960 0.007 0.000 0.233 404 G HA3 0.317 4.281 3.960 0.007 0.000 0.233 404 G C 1.040 175.920 174.900 -0.034 0.000 1.278 404 G CA 0.346 45.416 45.100 -0.050 0.000 0.861 404 G HN 0.691 nan 8.290 nan 0.000 0.567 405 N N 0.724 119.417 118.700 -0.012 0.000 2.120 405 N HA -0.128 4.617 4.740 0.007 0.000 0.188 405 N C 2.182 177.684 175.510 -0.013 0.000 1.024 405 N CA 0.711 53.757 53.050 -0.007 0.000 0.852 405 N CB -0.073 38.419 38.487 0.007 0.000 1.003 405 N HN 0.420 nan 8.380 nan 0.000 0.424 406 I N 0.150 120.711 120.570 -0.016 0.000 2.193 406 I HA -0.033 4.141 4.170 0.007 0.000 0.240 406 I C 2.322 178.429 176.117 -0.017 0.000 1.084 406 I CA 1.153 62.444 61.300 -0.015 0.000 1.365 406 I CB -1.611 36.380 38.000 -0.014 0.000 1.064 406 I HN 0.096 nan 8.210 nan 0.000 0.410 407 G N 0.028 108.816 108.800 -0.021 0.000 2.426 407 G HA2 0.017 3.982 3.960 0.007 0.000 0.214 407 G HA3 0.017 3.982 3.960 0.007 0.000 0.214 407 G C 1.751 176.643 174.900 -0.012 0.000 1.156 407 G CA 0.268 45.359 45.100 -0.016 0.000 0.802 407 G HN 0.251 nan 8.290 nan 0.000 0.534 408 L N -1.145 120.063 121.223 -0.024 0.000 2.590 408 L HA 0.273 4.618 4.340 0.007 0.000 0.181 408 L C 2.925 179.781 176.870 -0.025 0.000 1.134 408 L CA -0.215 54.612 54.840 -0.021 0.000 0.850 408 L CB -0.060 41.966 42.059 -0.055 0.000 1.172 408 L HN -0.122 nan 8.230 nan 0.000 0.498 409 R N 0.667 121.147 120.500 -0.033 0.000 2.081 409 R HA -0.067 4.278 4.340 0.007 0.000 0.235 409 R C 2.163 178.446 176.300 -0.030 0.000 1.131 409 R CA 1.201 57.283 56.100 -0.029 0.000 0.960 409 R CB -0.752 29.534 30.300 -0.025 0.000 0.856 409 R HN 0.298 nan 8.270 nan 0.000 0.436 410 R N 0.152 120.637 120.500 -0.026 0.000 2.115 410 R HA -0.040 4.304 4.340 0.007 0.000 0.230 410 R C 2.227 178.502 176.300 -0.042 0.000 1.111 410 R CA 1.067 57.149 56.100 -0.031 0.000 0.976 410 R CB -0.097 30.190 30.300 -0.022 0.000 0.870 410 R HN -0.010 nan 8.270 nan 0.000 0.445 411 R N 0.583 121.063 120.500 -0.034 0.000 2.073 411 R HA -0.033 4.312 4.340 0.007 0.000 0.229 411 R C 2.166 178.439 176.300 -0.045 0.000 1.120 411 R CA 1.308 57.386 56.100 -0.036 0.000 0.967 411 R CB -0.374 29.914 30.300 -0.021 0.000 0.862 411 R HN 0.286 nan 8.270 nan 0.000 0.436 412 Q N -0.394 119.386 119.800 -0.034 0.000 2.096 412 Q HA -0.186 4.159 4.340 0.007 0.000 0.204 412 Q C 2.094 178.050 176.000 -0.073 0.000 0.982 412 Q CA 1.882 57.663 55.803 -0.037 0.000 0.850 412 Q CB -0.193 28.535 28.738 -0.015 0.000 0.901 412 Q HN 0.320 nan 8.270 nan 0.000 0.422 413 M N 0.399 119.949 119.600 -0.083 0.000 2.099 413 M HA -0.246 4.238 4.480 0.007 0.000 0.262 413 M C 2.327 178.527 176.300 -0.167 0.000 1.067 413 M CA 1.597 56.825 55.300 -0.121 0.000 1.124 413 M CB -0.031 32.512 32.600 -0.096 0.000 1.353 413 M HN 0.155 nan 8.290 nan 0.000 0.410 414 Q N 0.332 120.053 119.800 -0.131 0.000 2.077 414 Q HA -0.285 4.060 4.340 0.007 0.000 0.206 414 Q C 2.090 177.994 176.000 -0.161 0.000 0.989 414 Q CA 2.969 58.687 55.803 -0.142 0.000 0.853 414 Q CB -0.205 28.477 28.738 -0.093 0.000 0.907 414 Q HN 0.616 nan 8.270 nan 0.000 0.418 415 R N -0.090 120.334 120.500 -0.125 0.000 2.096 415 R HA -0.072 4.272 4.340 0.007 0.000 0.235 415 R C 2.232 178.445 176.300 -0.145 0.000 1.127 415 R CA 1.645 57.678 56.100 -0.111 0.000 0.968 415 R CB -1.515 28.741 30.300 -0.074 0.000 0.861 415 R HN 0.265 nan 8.270 nan 0.000 0.440 416 V N 1.005 120.810 119.914 -0.183 0.000 2.358 416 V HA -0.232 3.892 4.120 0.007 0.000 0.246 416 V C 2.667 178.497 176.094 -0.439 0.000 1.047 416 V CA 2.163 64.331 62.300 -0.219 0.000 1.035 416 V CB -0.437 31.272 31.823 -0.190 0.000 0.658 416 V HN 0.571 nan 8.190 nan 0.000 0.452 417 M N -0.092 119.121 119.600 -0.645 0.000 2.296 417 M HA -0.095 4.389 4.480 0.007 0.000 0.265 417 M C 2.164 178.153 176.300 -0.518 0.000 1.064 417 M CA 1.828 56.487 55.300 -1.068 0.000 1.109 417 M CB -0.471 31.683 32.600 -0.743 0.000 1.396 417 M HN 0.375 nan 8.290 nan 0.000 0.430 418 A N 0.371 123.022 122.820 -0.281 0.000 2.167 418 A HA 0.161 4.486 4.320 0.007 0.000 0.214 418 A C 1.013 178.550 177.584 -0.080 0.000 1.151 418 A CA 0.171 52.123 52.037 -0.141 0.000 0.735 418 A CB -0.530 18.406 19.000 -0.107 0.000 0.802 418 A HN 0.343 nan 8.150 nan 0.000 0.467 419 L N 0.324 121.502 121.223 -0.076 0.000 2.456 419 L HA 0.046 4.390 4.340 0.007 0.000 0.272 419 L C 1.426 178.315 176.870 0.032 0.000 1.189 419 L CA -0.368 54.464 54.840 -0.012 0.000 0.846 419 L CB 0.376 42.438 42.059 0.005 0.000 1.111 419 L HN 0.397 nan 8.230 nan 0.000 0.475 420 E N 1.551 121.766 120.200 0.025 0.000 2.130 420 E HA -0.238 4.116 4.350 0.007 0.000 0.196 420 E C 0.604 177.232 176.600 0.047 0.000 0.998 420 E CA 1.755 58.173 56.400 0.031 0.000 0.806 420 E CB 0.013 29.724 29.700 0.018 0.000 0.738 420 E HN 0.752 nan 8.360 nan 0.000 0.459 421 D N -0.672 119.760 120.400 0.053 0.000 2.395 421 D HA -0.097 4.548 4.640 0.007 0.000 0.226 421 D C -0.074 176.267 176.300 0.068 0.000 1.146 421 D CA -0.466 53.562 54.000 0.046 0.000 0.830 421 D CB -1.003 39.816 40.800 0.032 0.000 0.958 421 D HN 0.188 nan 8.370 nan 0.000 0.501 422 Y N 1.761 122.031 120.300 -0.050 0.000 2.650 422 Y HA 0.094 4.649 4.550 0.008 0.000 0.331 422 Y C -0.169 175.677 175.900 -0.090 0.000 1.165 422 Y CA -0.033 58.021 58.100 -0.078 0.000 1.473 422 Y CB 0.503 38.907 38.460 -0.093 0.000 1.224 422 Y HN -0.115 nan 8.280 nan 0.000 0.533 423 E N 9.370 129.292 120.200 -0.465 0.000 2.121 423 E HA 0.128 4.483 4.350 0.007 0.000 0.255 423 E C -1.811 174.280 176.600 -0.849 0.000 0.906 423 E CA -2.018 54.058 56.400 -0.541 0.000 0.745 423 E CB 1.040 30.609 29.700 -0.218 0.000 1.155 423 E HN 0.628 nan 8.360 nan 0.000 0.424 424 P HA -0.185 nan 4.420 nan 0.000 0.216 424 P C 0.154 176.873 177.300 -0.970 0.000 1.150 424 P CA 1.420 63.696 63.100 -1.373 0.000 0.843 424 P CB 0.093 30.873 31.700 -1.533 0.000 0.787 425 W N -1.381 119.834 121.300 -0.141 0.000 3.067 425 W HA 0.565 5.230 4.660 0.008 0.000 0.417 425 W C 1.891 178.390 176.519 -0.033 0.000 1.029 425 W CA -0.258 57.066 57.345 -0.035 0.000 1.992 425 W CB -0.332 29.209 29.460 0.135 0.000 1.122 425 W HN -0.100 nan 8.180 nan 0.000 0.681 426 A N 0.863 123.706 122.820 0.039 0.000 1.972 426 A HA -0.004 4.321 4.320 0.007 0.000 0.219 426 A C 2.140 179.743 177.584 0.032 0.000 1.169 426 A CA 1.874 53.932 52.037 0.035 0.000 0.635 426 A CB -0.552 18.432 19.000 -0.027 0.000 0.810 426 A HN 0.244 nan 8.150 nan 0.000 0.446 427 A N -1.591 121.238 122.820 0.015 0.000 2.167 427 A HA 0.145 4.469 4.320 0.007 0.000 0.214 427 A C 2.022 179.588 177.584 -0.031 0.000 1.151 427 A CA 1.773 53.807 52.037 -0.005 0.000 0.735 427 A CB -0.421 18.572 19.000 -0.011 0.000 0.802 427 A HN 0.397 nan 8.150 nan 0.000 0.467 428 T N -2.465 112.058 114.554 -0.051 0.000 3.044 428 T HA 0.115 4.469 4.350 0.007 0.000 0.237 428 T C 1.169 175.680 174.700 -0.315 0.000 1.001 428 T CA 0.837 62.780 62.100 -0.261 0.000 1.160 428 T CB -0.185 68.413 68.868 -0.449 0.000 0.889 428 T HN 0.525 nan 8.240 nan 0.000 0.442 429 Y N 1.151 121.493 120.300 0.071 0.000 2.467 429 Y HA 0.455 5.009 4.550 0.008 0.000 0.250 429 Y C 1.396 177.314 175.900 0.031 0.000 1.155 429 Y CA -0.159 57.965 58.100 0.040 0.000 1.249 429 Y CB 0.621 39.107 38.460 0.043 0.000 1.146 429 Y HN 0.404 nan 8.280 nan 0.000 0.524 430 G N 0.698 109.578 108.800 0.132 0.000 2.758 430 G HA2 -0.206 3.759 3.960 0.007 0.000 0.686 430 G HA3 -0.206 3.759 3.960 0.007 0.000 0.686 430 G C -0.459 174.488 174.900 0.079 0.000 1.389 430 G CA -0.342 44.809 45.100 0.085 0.000 0.845 430 G HN 0.191 nan 8.290 nan 0.000 0.572 431 S N -0.291 115.436 115.700 0.046 0.000 2.632 431 S HA 0.873 5.347 4.470 0.007 0.000 0.267 431 S C 0.929 175.546 174.600 0.029 0.000 1.276 431 S CA 1.118 59.336 58.200 0.030 0.000 0.998 431 S CB 0.836 64.048 63.200 0.019 0.000 0.953 431 S HN 2.255 nan 8.310 nan 0.000 0.547 432 S N 0.000 115.711 115.700 0.018 0.000 2.498 432 S HA 0.000 4.474 4.470 0.007 0.000 0.327 432 S CA 0.000 58.208 58.200 0.014 0.000 1.107 432 S CB 0.000 63.207 63.200 0.011 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517