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 3d9d_1_B DATA FIRST_RESID 2 DATA SEQUENCE VDFKLSPSQL EARRHAQAFA NTVLTKASAE YSTQKDQLSR FQATRPFYRE DATA SEQUENCE AVRHGLIKAQ VPIPLGGTME SLVHESIILE ELFAVEPATS ITIVATALGL DATA SEQUENCE MPVILCDSPS LQEKFLKPFI SGEGEPLASL MHSEPNGTAN WLQKGGPGLQ DATA SEQUENCE TTARKVGNEW VISGEKLWPS NSGGWDYKGA DLACVVCRVS DDPSKPQDPN DATA SEQUENCE VDPATQIAVL LVTRETIANN KKDAYQILGE PELAGHITTS GPHTRFTEFH DATA SEQUENCE VPHENLLCTP GLKAQGLVET AFAMSAALVG AMAIGTARAA FEEALVFAKS DATA SEQUENCE DTRGGSKHII EHQSVADKLI DCKIRLETSR LLVWKAVTTL EDEALEWKVK DATA SEQUENCE LEMAMQTKIY TTDVAVECVI DAMKAVGMKS YAKDMSFPRL LNEVMCYPLF DATA SEQUENCE NGGNIGLRRR QMQRVMALED YEPWAATYGS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.007 176.094 -0.145 0.000 1.182 2 V CA 0.000 62.223 62.300 -0.129 0.000 1.235 2 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 3 D N 3.269 123.490 120.400 -0.298 0.000 2.977 3 D HA 0.635 5.275 4.640 0.001 0.000 0.220 3 D C -0.540 175.564 176.300 -0.325 0.000 1.267 3 D CA -0.294 53.599 54.000 -0.178 0.000 0.884 3 D CB 1.779 42.530 40.800 -0.081 0.000 1.667 3 D HN 0.454 nan 8.370 nan 0.000 0.536 4 F N 1.228 121.227 119.950 0.081 0.000 2.682 4 F HA 0.358 4.886 4.527 0.001 0.000 0.308 4 F C 0.957 176.849 175.800 0.153 0.000 1.093 4 F CA -0.451 57.636 58.000 0.146 0.000 1.244 4 F CB 0.380 39.459 39.000 0.132 0.000 1.052 4 F HN -0.024 nan 8.300 nan 0.000 0.573 5 K N 1.712 122.240 120.400 0.213 0.000 2.382 5 K HA 0.299 4.620 4.320 0.001 0.000 0.275 5 K C -0.284 176.369 176.600 0.088 0.000 1.009 5 K CA 0.006 56.380 56.287 0.146 0.000 0.970 5 K CB 0.657 33.212 32.500 0.091 0.000 0.934 5 K HN 0.096 nan 8.250 nan 0.000 0.479 6 L N 2.458 123.727 121.223 0.077 0.000 2.312 6 L HA 0.202 4.543 4.340 0.001 0.000 0.281 6 L C 0.639 177.499 176.870 -0.017 0.000 1.070 6 L CA -0.580 54.257 54.840 -0.005 0.000 0.805 6 L CB 1.409 43.475 42.059 0.012 0.000 1.174 6 L HN 0.743 nan 8.230 nan 0.000 0.434 7 S N 2.076 117.742 115.700 -0.056 0.000 2.614 7 S HA 0.286 4.757 4.470 0.001 0.000 0.265 7 S C -1.892 172.698 174.600 -0.016 0.000 1.303 7 S CA -1.106 57.079 58.200 -0.026 0.000 1.000 7 S CB 1.077 64.265 63.200 -0.020 0.000 0.935 7 S HN 0.410 nan 8.310 nan 0.000 0.551 8 P HA -0.140 nan 4.420 nan 0.000 0.216 8 P C 1.795 179.111 177.300 0.025 0.000 1.150 8 P CA 1.764 64.875 63.100 0.018 0.000 0.843 8 P CB -0.163 31.551 31.700 0.023 0.000 0.787 9 S N -1.194 114.532 115.700 0.043 0.000 2.406 9 S HA -0.176 4.294 4.470 0.001 0.000 0.228 9 S C 2.044 176.680 174.600 0.060 0.000 1.020 9 S CA 0.849 59.107 58.200 0.096 0.000 0.965 9 S CB -1.025 62.276 63.200 0.167 0.000 0.798 9 S HN 0.127 nan 8.310 nan 0.000 0.488 10 Q N 0.682 120.403 119.800 -0.131 0.000 2.124 10 Q HA 0.087 4.428 4.340 0.001 0.000 0.202 10 Q C 2.214 178.141 176.000 -0.122 0.000 0.977 10 Q CA 1.685 57.268 55.803 -0.367 0.000 0.850 10 Q CB -0.405 28.048 28.738 -0.475 0.000 0.901 10 Q HN 0.569 nan 8.270 nan 0.000 0.429 11 L N 0.032 121.232 121.223 -0.039 0.000 2.109 11 L HA -0.169 4.172 4.340 0.001 0.000 0.207 11 L C 2.393 179.294 176.870 0.051 0.000 1.086 11 L CA 0.999 55.850 54.840 0.019 0.000 0.760 11 L CB -0.269 41.807 42.059 0.029 0.000 0.910 11 L HN 0.208 nan 8.230 nan 0.000 0.437 12 E N 0.814 121.047 120.200 0.055 0.000 2.106 12 E HA -0.194 4.157 4.350 0.001 0.000 0.192 12 E C 2.115 178.786 176.600 0.120 0.000 0.984 12 E CA 1.476 57.925 56.400 0.082 0.000 0.806 12 E CB -0.089 29.649 29.700 0.063 0.000 0.750 12 E HN 0.340 nan 8.360 nan 0.000 0.458 13 A N 1.146 124.034 122.820 0.112 0.000 1.883 13 A HA -0.243 4.078 4.320 0.001 0.000 0.217 13 A C 2.334 180.018 177.584 0.167 0.000 1.186 13 A CA 1.993 54.121 52.037 0.151 0.000 0.624 13 A CB -0.739 18.361 19.000 0.166 0.000 0.822 13 A HN 0.321 nan 8.150 nan 0.000 0.444 14 R N -0.578 119.992 120.500 0.117 0.000 2.080 14 R HA -0.175 4.165 4.340 0.001 0.000 0.236 14 R C 2.492 178.875 176.300 0.137 0.000 1.137 14 R CA 1.767 57.941 56.100 0.124 0.000 0.943 14 R CB -0.363 29.999 30.300 0.103 0.000 0.846 14 R HN 0.538 nan 8.270 nan 0.000 0.431 15 R N -0.583 119.996 120.500 0.131 0.000 2.083 15 R HA -0.233 4.108 4.340 0.001 0.000 0.237 15 R C 2.309 178.705 176.300 0.160 0.000 1.137 15 R CA 2.279 58.456 56.100 0.128 0.000 0.951 15 R CB -0.574 29.794 30.300 0.114 0.000 0.851 15 R HN 0.453 nan 8.270 nan 0.000 0.434 16 H N 0.054 119.189 119.070 0.109 0.000 2.319 16 H HA -0.064 4.493 4.556 0.001 0.000 0.299 16 H C 1.800 177.240 175.328 0.187 0.000 1.092 16 H CA 2.439 58.572 56.048 0.141 0.000 1.302 16 H CB -0.270 29.560 29.762 0.114 0.000 1.373 16 H HN 0.370 nan 8.280 nan 0.000 0.497 17 A N 0.471 123.394 122.820 0.170 0.000 1.908 17 A HA -0.242 4.078 4.320 0.001 0.000 0.218 17 A C 2.334 179.995 177.584 0.130 0.000 1.181 17 A CA 1.854 53.976 52.037 0.142 0.000 0.627 17 A CB -0.668 18.439 19.000 0.179 0.000 0.818 17 A HN 0.680 nan 8.150 nan 0.000 0.445 18 Q N -0.792 119.075 119.800 0.111 0.000 2.061 18 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 18 Q C 2.500 178.533 176.000 0.055 0.000 0.984 18 Q CA 1.503 57.357 55.803 0.085 0.000 0.846 18 Q CB -0.401 28.386 28.738 0.082 0.000 0.902 18 Q HN 0.694 nan 8.270 nan 0.000 0.421 19 A N 0.580 123.431 122.820 0.052 0.000 1.877 19 A HA -0.215 4.106 4.320 0.001 0.000 0.216 19 A C 1.872 179.465 177.584 0.015 0.000 1.186 19 A CA 1.310 53.370 52.037 0.038 0.000 0.620 19 A CB -0.873 18.165 19.000 0.063 0.000 0.822 19 A HN 0.447 nan 8.150 nan 0.000 0.443 20 F N 1.026 120.882 119.950 -0.155 0.000 2.069 20 F HA -0.130 4.398 4.527 0.002 0.000 0.298 20 F C 2.577 178.298 175.800 -0.132 0.000 1.113 20 F CA 1.492 59.361 58.000 -0.220 0.000 1.214 20 F CB -0.609 38.204 39.000 -0.313 0.000 0.978 20 F HN 0.247 nan 8.300 nan 0.000 0.474 21 A N 0.069 122.855 122.820 -0.056 0.000 1.940 21 A HA -0.260 4.061 4.320 0.001 0.000 0.219 21 A C 1.969 179.444 177.584 -0.182 0.000 1.176 21 A CA 2.269 54.225 52.037 -0.135 0.000 0.631 21 A CB -1.192 17.817 19.000 0.016 0.000 0.814 21 A HN 0.665 nan 8.150 nan 0.000 0.446 22 N N -1.160 117.470 118.700 -0.117 0.000 2.290 22 N HA -0.084 4.657 4.740 0.001 0.000 0.179 22 N C 1.866 177.310 175.510 -0.110 0.000 1.016 22 N CA 1.554 54.551 53.050 -0.089 0.000 0.871 22 N CB -0.104 38.361 38.487 -0.037 0.000 0.987 22 N HN 0.674 nan 8.380 nan 0.000 0.431 23 T N -2.227 112.248 114.554 -0.132 0.000 3.009 23 T HA 0.107 4.458 4.350 0.001 0.000 0.258 23 T C 1.797 176.395 174.700 -0.169 0.000 1.063 23 T CA 0.463 62.496 62.100 -0.112 0.000 1.139 23 T CB -0.233 68.603 68.868 -0.054 0.000 0.890 23 T HN -0.125 nan 8.240 nan 0.000 0.471 24 V N 1.121 120.824 119.914 -0.352 0.000 2.502 24 V HA 0.271 4.391 4.120 0.001 0.000 0.234 24 V C 2.671 178.606 176.094 -0.266 0.000 1.072 24 V CA 0.509 62.579 62.300 -0.382 0.000 1.094 24 V CB -0.708 30.572 31.823 -0.906 0.000 0.761 24 V HN 0.310 nan 8.190 nan 0.000 0.489 25 L N 1.256 122.211 121.223 -0.447 0.000 2.131 25 L HA -0.157 4.184 4.340 0.001 0.000 0.210 25 L C 2.760 179.468 176.870 -0.270 0.000 1.092 25 L CA 1.966 56.611 54.840 -0.325 0.000 0.759 25 L CB -1.156 40.752 42.059 -0.252 0.000 0.903 25 L HN 0.629 nan 8.230 nan 0.000 0.435 26 T N -2.823 111.608 114.554 -0.206 0.000 2.849 26 T HA -0.212 4.139 4.350 0.001 0.000 0.270 26 T C 1.661 176.255 174.700 -0.176 0.000 1.066 26 T CA 1.021 63.024 62.100 -0.161 0.000 1.130 26 T CB -0.246 68.552 68.868 -0.116 0.000 0.864 26 T HN 0.354 nan 8.240 nan 0.000 0.481 27 K N 1.006 121.308 120.400 -0.163 0.000 2.418 27 K HA 0.357 4.678 4.320 0.001 0.000 0.195 27 K C 2.653 179.079 176.600 -0.289 0.000 1.035 27 K CA 0.588 56.815 56.287 -0.100 0.000 1.003 27 K CB -0.187 32.386 32.500 0.122 0.000 0.793 27 K HN 0.459 nan 8.250 nan 0.000 0.494 28 A N 1.216 123.612 122.820 -0.707 0.000 1.902 28 A HA -0.171 4.150 4.320 0.001 0.000 0.217 28 A C 2.286 179.471 177.584 -0.665 0.000 1.181 28 A CA 1.721 53.114 52.037 -1.072 0.000 0.623 28 A CB -0.611 17.800 19.000 -0.981 0.000 0.818 28 A HN 0.204 nan 8.150 nan 0.000 0.443 29 S N -0.381 114.882 115.700 -0.729 0.000 2.372 29 S HA -0.206 4.265 4.470 0.001 0.000 0.227 29 S C 2.191 176.355 174.600 -0.727 0.000 1.044 29 S CA 1.792 59.336 58.200 -1.093 0.000 1.050 29 S CB -0.489 62.389 63.200 -0.537 0.000 0.901 29 S HN 0.878 nan 8.310 nan 0.000 0.447 30 A N 0.963 123.553 122.820 -0.382 0.000 2.024 30 A HA -0.108 4.212 4.320 0.001 0.000 0.220 30 A C 2.053 179.545 177.584 -0.153 0.000 1.164 30 A CA 1.569 53.481 52.037 -0.209 0.000 0.643 30 A CB -0.380 18.550 19.000 -0.117 0.000 0.806 30 A HN 0.529 nan 8.150 nan 0.000 0.451 31 E N -0.839 119.274 120.200 -0.144 0.000 2.057 31 E HA -0.082 4.269 4.350 0.001 0.000 0.190 31 E C 1.935 178.543 176.600 0.014 0.000 0.969 31 E CA 1.575 57.974 56.400 -0.002 0.000 0.812 31 E CB -0.705 29.110 29.700 0.191 0.000 0.777 31 E HN 0.959 nan 8.360 nan 0.000 0.455 32 Y N 0.021 120.325 120.300 0.007 0.000 2.475 32 Y HA 0.214 4.765 4.550 0.001 0.000 0.289 32 Y C 2.116 178.023 175.900 0.011 0.000 1.121 32 Y CA 0.674 58.786 58.100 0.020 0.000 1.257 32 Y CB -0.332 38.139 38.460 0.019 0.000 1.026 32 Y HN -0.213 nan 8.280 nan 0.000 0.555 33 S N 0.516 116.146 115.700 -0.117 0.000 2.469 33 S HA -0.158 4.313 4.470 0.001 0.000 0.238 33 S C 1.909 176.518 174.600 0.016 0.000 0.998 33 S CA 1.628 59.809 58.200 -0.032 0.000 0.957 33 S CB -0.636 62.459 63.200 -0.176 0.000 0.764 33 S HN 0.814 nan 8.310 nan 0.000 0.514 34 T N -1.018 113.544 114.554 0.014 0.000 3.067 34 T HA 0.117 4.468 4.350 0.001 0.000 0.257 34 T C 0.669 175.396 174.700 0.045 0.000 1.105 34 T CA -0.013 62.099 62.100 0.020 0.000 1.104 34 T CB -0.012 68.861 68.868 0.007 0.000 0.925 34 T HN 0.068 nan 8.240 nan 0.000 0.498 35 Q N 1.225 121.072 119.800 0.077 0.000 2.373 35 Q HA 0.337 4.678 4.340 0.001 0.000 0.255 35 Q C 0.576 176.621 176.000 0.074 0.000 0.980 35 Q CA 0.057 55.909 55.803 0.081 0.000 0.882 35 Q CB 1.201 30.006 28.738 0.112 0.000 1.249 35 Q HN 0.344 nan 8.270 nan 0.000 0.438 36 K N 0.849 121.285 120.400 0.060 0.000 2.358 36 K HA 0.031 4.351 4.320 0.001 0.000 0.197 36 K C -0.618 176.015 176.600 0.054 0.000 1.025 36 K CA 0.309 56.627 56.287 0.051 0.000 1.104 36 K CB 0.603 33.126 32.500 0.038 0.000 0.855 36 K HN 0.698 nan 8.250 nan 0.000 0.531 37 D N -2.716 117.723 120.400 0.065 0.000 2.615 37 D HA -0.025 4.615 4.640 0.001 0.000 0.267 37 D C 0.563 176.912 176.300 0.083 0.000 1.236 37 D CA -0.689 53.351 54.000 0.067 0.000 0.839 37 D CB 0.802 41.639 40.800 0.061 0.000 1.380 37 D HN -0.291 nan 8.370 nan 0.000 0.433 38 Q N -0.313 119.535 119.800 0.081 0.000 2.061 38 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 38 Q C 1.781 177.861 176.000 0.133 0.000 0.984 38 Q CA 1.873 57.731 55.803 0.092 0.000 0.846 38 Q CB -0.413 28.370 28.738 0.074 0.000 0.902 38 Q HN 0.561 nan 8.270 nan 0.000 0.421 39 L N -0.179 121.122 121.223 0.129 0.000 2.046 39 L HA -0.142 4.199 4.340 0.001 0.000 0.208 39 L C 2.039 179.010 176.870 0.169 0.000 1.077 39 L CA 2.257 57.187 54.840 0.150 0.000 0.747 39 L CB -0.688 41.398 42.059 0.046 0.000 0.896 39 L HN 0.185 nan 8.230 nan 0.000 0.432 40 S N -0.578 115.190 115.700 0.114 0.000 2.423 40 S HA -0.107 4.364 4.470 0.001 0.000 0.231 40 S C 1.964 176.650 174.600 0.142 0.000 1.014 40 S CA 1.025 59.287 58.200 0.103 0.000 0.965 40 S CB -0.357 62.889 63.200 0.076 0.000 0.785 40 S HN 0.474 nan 8.310 nan 0.000 0.495 41 R N 0.048 120.647 120.500 0.166 0.000 2.073 41 R HA 0.037 4.377 4.340 0.001 0.000 0.229 41 R C 2.062 178.493 176.300 0.218 0.000 1.120 41 R CA 1.154 57.362 56.100 0.180 0.000 0.967 41 R CB -0.440 29.933 30.300 0.122 0.000 0.862 41 R HN 0.416 nan 8.270 nan 0.000 0.436 42 F N 2.471 122.479 119.950 0.096 0.000 2.095 42 F HA -0.222 4.305 4.527 0.001 0.000 0.298 42 F C 2.101 178.083 175.800 0.302 0.000 1.104 42 F CA 1.672 59.766 58.000 0.157 0.000 1.232 42 F CB -0.316 38.745 39.000 0.103 0.000 0.987 42 F HN -0.048 nan 8.300 nan 0.000 0.475 43 Q N -0.006 119.853 119.800 0.098 0.000 2.124 43 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 43 Q C 2.358 178.340 176.000 -0.031 0.000 0.977 43 Q CA 1.406 57.202 55.803 -0.011 0.000 0.850 43 Q CB -0.545 28.216 28.738 0.038 0.000 0.901 43 Q HN 0.530 nan 8.270 nan 0.000 0.429 44 A N 0.961 123.828 122.820 0.079 0.000 2.125 44 A HA -0.138 4.182 4.320 0.001 0.000 0.219 44 A C 2.157 179.888 177.584 0.244 0.000 1.156 44 A CA 1.623 53.743 52.037 0.139 0.000 0.671 44 A CB -0.622 18.494 19.000 0.194 0.000 0.794 44 A HN 0.495 nan 8.150 nan 0.000 0.459 45 T N -3.566 111.124 114.554 0.227 0.000 3.100 45 T HA 0.054 4.404 4.350 0.001 0.000 0.253 45 T C 1.709 176.563 174.700 0.257 0.000 1.118 45 T CA 0.589 62.922 62.100 0.387 0.000 1.058 45 T CB -0.263 68.796 68.868 0.318 0.000 0.953 45 T HN 0.481 nan 8.240 nan 0.000 0.515 46 R N 1.824 122.203 120.500 -0.203 0.000 2.113 46 R HA -0.069 4.271 4.340 0.001 0.000 0.244 46 R C -0.848 175.233 176.300 -0.365 0.000 1.142 46 R CA 1.947 57.586 56.100 -0.768 0.000 0.953 46 R CB -1.179 28.381 30.300 -1.234 0.000 0.860 46 R HN 0.366 nan 8.270 nan 0.000 0.438 47 P HA -0.124 nan 4.420 nan 0.000 0.223 47 P C 0.401 177.436 177.300 -0.443 0.000 1.144 47 P CA 1.297 64.138 63.100 -0.432 0.000 0.783 47 P CB -0.035 31.288 31.700 -0.628 0.000 0.771 48 F N -3.414 116.566 119.950 0.049 0.000 2.317 48 F HA 0.032 4.560 4.527 0.001 0.000 0.293 48 F C 2.388 178.346 175.800 0.265 0.000 1.085 48 F CA 0.453 58.529 58.000 0.127 0.000 1.390 48 F CB -1.241 37.824 39.000 0.109 0.000 1.077 48 F HN -0.170 nan 8.300 nan 0.000 0.517 49 Y N 1.501 121.988 120.300 0.313 0.000 2.224 49 Y HA -0.257 4.293 4.550 0.001 0.000 0.289 49 Y C 2.736 178.754 175.900 0.197 0.000 1.146 49 Y CA 1.728 60.014 58.100 0.310 0.000 1.182 49 Y CB -0.298 38.439 38.460 0.462 0.000 0.983 49 Y HN -0.066 nan 8.280 nan 0.000 0.524 50 R N 0.729 121.338 120.500 0.182 0.000 2.096 50 R HA -0.186 4.155 4.340 0.001 0.000 0.240 50 R C 2.032 178.363 176.300 0.051 0.000 1.139 50 R CA 2.133 58.265 56.100 0.053 0.000 0.952 50 R CB -0.540 29.736 30.300 -0.040 0.000 0.854 50 R HN 0.220 nan 8.270 nan 0.000 0.436 51 E N 0.275 120.534 120.200 0.097 0.000 2.077 51 E HA -0.151 4.200 4.350 0.001 0.000 0.193 51 E C 1.928 178.665 176.600 0.227 0.000 0.989 51 E CA 1.460 57.982 56.400 0.203 0.000 0.800 51 E CB -0.510 29.327 29.700 0.229 0.000 0.746 51 E HN 0.499 nan 8.360 nan 0.000 0.452 52 A N 0.916 123.819 122.820 0.138 0.000 1.883 52 A HA -0.186 4.135 4.320 0.001 0.000 0.217 52 A C 2.639 180.097 177.584 -0.210 0.000 1.186 52 A CA 1.876 53.747 52.037 -0.276 0.000 0.624 52 A CB -0.859 18.003 19.000 -0.231 0.000 0.822 52 A HN 0.153 nan 8.150 nan 0.000 0.444 53 V N -0.032 119.771 119.914 -0.185 0.000 2.287 53 V HA -0.292 3.829 4.120 0.001 0.000 0.248 53 V C 2.654 178.740 176.094 -0.014 0.000 1.053 53 V CA 2.421 64.651 62.300 -0.117 0.000 1.027 53 V CB -0.840 30.927 31.823 -0.093 0.000 0.646 53 V HN 0.657 nan 8.190 nan 0.000 0.447 54 R N -0.937 119.594 120.500 0.051 0.000 2.120 54 R HA -0.170 4.170 4.340 0.001 0.000 0.234 54 R C 2.168 178.541 176.300 0.122 0.000 1.123 54 R CA 1.510 57.666 56.100 0.094 0.000 0.975 54 R CB -0.191 30.193 30.300 0.140 0.000 0.866 54 R HN 0.596 nan 8.270 nan 0.000 0.446 55 H N -1.537 117.536 119.070 0.004 0.000 2.551 55 H HA 0.180 4.736 4.556 0.001 0.000 0.266 55 H C 1.053 176.387 175.328 0.010 0.000 0.977 55 H CA 1.016 57.096 56.048 0.054 0.000 1.163 55 H CB 0.759 30.518 29.762 -0.006 0.000 1.381 55 H HN 0.531 nan 8.280 nan 0.000 0.581 56 G N -0.183 108.638 108.800 0.036 0.000 2.157 56 G HA2 -0.274 3.686 3.960 0.001 0.000 0.239 56 G HA3 -0.274 3.686 3.960 0.001 0.000 0.239 56 G C 1.135 176.015 174.900 -0.033 0.000 0.982 56 G CA 0.433 45.522 45.100 -0.018 0.000 0.650 56 G HN 0.404 nan 8.290 nan 0.000 0.527 57 L N 0.121 121.304 121.223 -0.065 0.000 2.141 57 L HA 0.015 4.356 4.340 0.001 0.000 0.209 57 L C 2.774 179.613 176.870 -0.051 0.000 1.094 57 L CA 0.832 55.621 54.840 -0.085 0.000 0.763 57 L CB -0.424 41.508 42.059 -0.211 0.000 0.908 57 L HN 0.264 nan 8.230 nan 0.000 0.437 58 I N 0.016 120.550 120.570 -0.060 0.000 2.233 58 I HA -0.244 3.927 4.170 0.001 0.000 0.243 58 I C 2.472 178.628 176.117 0.064 0.000 1.093 58 I CA 1.320 62.634 61.300 0.023 0.000 1.380 58 I CB -1.121 36.909 38.000 0.050 0.000 1.067 58 I HN 0.228 nan 8.210 nan 0.000 0.413 59 K N 0.879 121.304 120.400 0.042 0.000 2.113 59 K HA -0.170 4.151 4.320 0.001 0.000 0.208 59 K C 1.948 178.557 176.600 0.014 0.000 1.047 59 K CA 1.638 57.948 56.287 0.038 0.000 0.928 59 K CB -0.066 32.440 32.500 0.011 0.000 0.716 59 K HN 0.311 nan 8.250 nan 0.000 0.446 60 A N 0.475 123.294 122.820 -0.002 0.000 2.216 60 A HA -0.095 4.226 4.320 0.001 0.000 0.214 60 A C 1.481 179.063 177.584 -0.003 0.000 1.160 60 A CA 0.860 52.888 52.037 -0.014 0.000 0.725 60 A CB -0.061 18.930 19.000 -0.015 0.000 0.784 60 A HN 0.279 nan 8.150 nan 0.000 0.472 61 Q N -0.553 119.255 119.800 0.013 0.000 2.403 61 Q HA 0.155 4.495 4.340 0.001 0.000 0.203 61 Q C -0.255 175.740 176.000 -0.008 0.000 0.932 61 Q CA 0.417 56.225 55.803 0.009 0.000 0.945 61 Q CB 0.025 28.775 28.738 0.021 0.000 1.045 61 Q HN 0.378 nan 8.270 nan 0.000 0.511 62 V N 2.298 122.211 119.914 -0.002 0.000 2.487 62 V HA 0.320 4.440 4.120 0.001 0.000 0.298 62 V C -2.373 173.713 176.094 -0.015 0.000 1.028 62 V CA -2.329 59.969 62.300 -0.005 0.000 0.860 62 V CB 1.900 33.738 31.823 0.026 0.000 0.991 62 V HN -0.065 nan 8.190 nan 0.000 0.427 63 P HA 0.173 nan 4.420 nan 0.000 0.265 63 P C 1.130 178.415 177.300 -0.024 0.000 1.187 63 P CA 0.245 63.328 63.100 -0.028 0.000 0.766 63 P CB 0.683 32.369 31.700 -0.024 0.000 0.820 64 I N 4.649 125.197 120.570 -0.036 0.000 2.145 64 I HA -0.235 3.936 4.170 0.001 0.000 0.244 64 I C -0.608 175.497 176.117 -0.020 0.000 1.075 64 I CA 1.953 63.233 61.300 -0.033 0.000 1.332 64 I CB -1.655 36.318 38.000 -0.046 0.000 1.033 64 I HN 0.473 nan 8.210 nan 0.000 0.410 65 P HA -0.138 nan 4.420 nan 0.000 0.226 65 P C 0.986 178.283 177.300 -0.004 0.000 1.146 65 P CA 1.136 64.229 63.100 -0.011 0.000 0.773 65 P CB 0.102 31.795 31.700 -0.012 0.000 0.772 66 L N -2.749 118.473 121.223 -0.002 0.000 2.959 66 L HA 0.434 4.775 4.340 0.001 0.000 0.259 66 L C 1.464 178.344 176.870 0.017 0.000 1.185 66 L CA 0.516 55.361 54.840 0.010 0.000 0.998 66 L CB -0.705 41.360 42.059 0.010 0.000 1.337 66 L HN 0.108 nan 8.230 nan 0.000 0.555 67 G N -1.403 107.402 108.800 0.008 0.000 2.159 67 G HA2 -0.189 3.771 3.960 0.001 0.000 0.227 67 G HA3 -0.189 3.771 3.960 0.001 0.000 0.227 67 G C 0.660 175.566 174.900 0.011 0.000 0.986 67 G CA -0.018 45.088 45.100 0.011 0.000 0.651 67 G HN 0.630 nan 8.290 nan 0.000 0.523 68 G N -1.084 107.720 108.800 0.006 0.000 2.606 68 G HA2 0.669 4.629 3.960 0.001 0.000 0.262 68 G HA3 0.669 4.629 3.960 0.001 0.000 0.262 68 G C 0.900 175.787 174.900 -0.022 0.000 1.394 68 G CA 0.998 46.100 45.100 0.002 0.000 1.044 68 G HN 1.110 nan 8.290 nan 0.000 0.553 69 T N -2.599 111.936 114.554 -0.033 0.000 3.111 69 T HA 0.298 4.648 4.350 0.001 0.000 0.284 69 T C 0.902 175.551 174.700 -0.085 0.000 0.983 69 T CA -0.229 61.836 62.100 -0.059 0.000 0.900 69 T CB -0.137 68.695 68.868 -0.060 0.000 1.132 69 T HN 0.356 nan 8.240 nan 0.000 0.531 70 M N 2.570 122.126 119.600 -0.072 0.000 2.356 70 M HA 0.156 4.637 4.480 0.001 0.000 0.348 70 M C 0.864 177.071 176.300 -0.154 0.000 1.595 70 M CA 0.506 55.750 55.300 -0.093 0.000 1.095 70 M CB 0.466 33.032 32.600 -0.057 0.000 1.963 70 M HN 0.182 nan 8.290 nan 0.000 0.459 71 E N 2.174 122.203 120.200 -0.285 0.000 2.086 71 E HA 0.020 4.371 4.350 0.001 0.000 0.190 71 E C 0.167 176.557 176.600 -0.350 0.000 0.975 71 E CA 0.709 56.844 56.400 -0.442 0.000 0.813 71 E CB 0.319 29.471 29.700 -0.914 0.000 0.768 71 E HN 0.838 nan 8.360 nan 0.000 0.457 72 S N -1.356 114.191 115.700 -0.256 0.000 2.643 72 S HA 0.144 4.615 4.470 0.001 0.000 0.266 72 S C -0.200 174.413 174.600 0.022 0.000 1.130 72 S CA -0.778 57.401 58.200 -0.035 0.000 0.817 72 S CB 0.532 63.782 63.200 0.083 0.000 1.107 72 S HN -0.029 nan 8.310 nan 0.000 0.471 73 L N 1.597 122.823 121.223 0.006 0.000 2.313 73 L HA 0.259 4.600 4.340 0.001 0.000 0.214 73 L C 2.449 179.294 176.870 -0.042 0.000 1.119 73 L CA 1.117 55.955 54.840 -0.003 0.000 0.809 73 L CB -0.909 41.150 42.059 -0.000 0.000 0.933 73 L HN 0.721 nan 8.230 nan 0.000 0.449 74 V N -1.164 118.686 119.914 -0.105 0.000 2.379 74 V HA -0.277 3.843 4.120 0.001 0.000 0.245 74 V C 2.427 178.361 176.094 -0.267 0.000 1.044 74 V CA 1.413 63.505 62.300 -0.346 0.000 1.036 74 V CB -0.637 30.863 31.823 -0.539 0.000 0.664 74 V HN 0.434 nan 8.190 nan 0.000 0.453 75 H N 0.155 119.111 119.070 -0.191 0.000 2.319 75 H HA -0.207 4.350 4.556 0.001 0.000 0.297 75 H C 2.283 177.582 175.328 -0.048 0.000 1.097 75 H CA 2.059 58.042 56.048 -0.107 0.000 1.285 75 H CB -0.164 29.557 29.762 -0.068 0.000 1.368 75 H HN 0.480 nan 8.280 nan 0.000 0.495 76 E N 0.418 120.678 120.200 0.100 0.000 2.077 76 E HA -0.137 4.213 4.350 0.001 0.000 0.193 76 E C 2.222 178.873 176.600 0.086 0.000 0.989 76 E CA 1.610 58.058 56.400 0.080 0.000 0.800 76 E CB -0.166 29.564 29.700 0.050 0.000 0.746 76 E HN 0.309 nan 8.360 nan 0.000 0.452 77 S N -0.082 115.655 115.700 0.061 0.000 2.383 77 S HA -0.133 4.337 4.470 0.001 0.000 0.229 77 S C 1.960 176.672 174.600 0.186 0.000 1.030 77 S CA 1.336 59.612 58.200 0.126 0.000 1.002 77 S CB -0.330 62.966 63.200 0.161 0.000 0.829 77 S HN 0.303 nan 8.310 nan 0.000 0.467 78 I N 0.991 121.641 120.570 0.134 0.000 2.315 78 I HA -0.130 4.040 4.170 0.001 0.000 0.248 78 I C 2.010 178.229 176.117 0.170 0.000 1.117 78 I CA 0.994 62.399 61.300 0.174 0.000 1.404 78 I CB -0.315 37.729 38.000 0.074 0.000 1.071 78 I HN 0.235 nan 8.210 nan 0.000 0.419 79 I N 0.417 121.078 120.570 0.151 0.000 2.142 79 I HA -0.298 3.873 4.170 0.001 0.000 0.240 79 I C 2.412 178.653 176.117 0.207 0.000 1.078 79 I CA 1.512 62.914 61.300 0.169 0.000 1.343 79 I CB -0.303 37.788 38.000 0.152 0.000 1.046 79 I HN 0.170 nan 8.210 nan 0.000 0.405 80 L N 0.271 121.626 121.223 0.220 0.000 2.046 80 L HA -0.232 4.108 4.340 0.001 0.000 0.208 80 L C 2.609 179.685 176.870 0.343 0.000 1.077 80 L CA 1.554 56.582 54.840 0.313 0.000 0.747 80 L CB -0.782 41.406 42.059 0.215 0.000 0.896 80 L HN 0.363 nan 8.230 nan 0.000 0.432 81 E N 0.352 120.693 120.200 0.236 0.000 2.058 81 E HA -0.254 4.097 4.350 0.001 0.000 0.194 81 E C 2.026 178.762 176.600 0.228 0.000 0.997 81 E CA 1.412 57.941 56.400 0.214 0.000 0.801 81 E CB 0.156 29.970 29.700 0.190 0.000 0.746 81 E HN 0.383 nan 8.360 nan 0.000 0.450 82 E N 0.270 120.595 120.200 0.208 0.000 2.072 82 E HA -0.155 4.195 4.350 0.001 0.000 0.191 82 E C 2.165 178.866 176.600 0.169 0.000 0.985 82 E CA 0.510 57.014 56.400 0.173 0.000 0.801 82 E CB -0.222 29.572 29.700 0.156 0.000 0.750 82 E HN 0.260 nan 8.360 nan 0.000 0.452 83 L N -0.161 121.181 121.223 0.198 0.000 1.994 83 L HA -0.102 4.239 4.340 0.001 0.000 0.208 83 L C 2.218 179.123 176.870 0.057 0.000 1.071 83 L CA 1.496 56.411 54.840 0.124 0.000 0.745 83 L CB -0.989 41.141 42.059 0.118 0.000 0.892 83 L HN 0.065 nan 8.230 nan 0.000 0.431 84 F N -0.712 119.315 119.950 0.129 0.000 2.502 84 F HA -0.021 4.507 4.527 0.001 0.000 0.298 84 F C 2.290 178.154 175.800 0.107 0.000 1.111 84 F CA 0.695 58.774 58.000 0.132 0.000 1.445 84 F CB -0.719 38.362 39.000 0.136 0.000 1.081 84 F HN 0.059 nan 8.300 nan 0.000 0.558 85 A N -0.645 122.314 122.820 0.230 0.000 2.067 85 A HA -0.033 4.287 4.320 0.001 0.000 0.219 85 A C 2.113 179.748 177.584 0.085 0.000 1.158 85 A CA 1.773 53.900 52.037 0.149 0.000 0.661 85 A CB -0.623 18.454 19.000 0.128 0.000 0.801 85 A HN 0.210 nan 8.150 nan 0.000 0.452 86 V N -1.566 118.383 119.914 0.059 0.000 2.854 86 V HA 0.206 4.327 4.120 0.001 0.000 0.236 86 V C 0.285 176.366 176.094 -0.021 0.000 1.157 86 V CA 1.102 63.405 62.300 0.006 0.000 1.187 86 V CB 0.409 32.227 31.823 -0.008 0.000 0.949 86 V HN 0.546 nan 8.190 nan 0.000 0.488 87 E N -0.401 119.773 120.200 -0.044 0.000 2.531 87 E HA 0.287 4.638 4.350 0.001 0.000 0.323 87 E C -2.651 173.848 176.600 -0.170 0.000 0.908 87 E CA -1.131 55.227 56.400 -0.070 0.000 0.792 87 E CB 1.962 31.617 29.700 -0.075 0.000 1.360 87 E HN 0.061 nan 8.360 nan 0.000 0.394 88 P HA 0.142 nan 4.420 nan 0.000 0.231 88 P C -0.076 177.178 177.300 -0.076 0.000 1.168 88 P CA 0.357 63.312 63.100 -0.242 0.000 0.779 88 P CB 0.272 32.125 31.700 0.255 0.000 0.844 89 A N -0.109 122.682 122.820 -0.048 0.000 2.567 89 A HA 0.193 4.513 4.320 0.001 0.000 0.240 89 A C 1.323 178.937 177.584 0.050 0.000 1.053 89 A CA 1.343 53.361 52.037 -0.032 0.000 0.755 89 A CB -1.075 17.861 19.000 -0.107 0.000 0.978 89 A HN 0.235 nan 8.150 nan 0.000 0.507 90 T N 1.621 116.282 114.554 0.180 0.000 12.380 90 T HA -0.303 4.047 4.350 0.001 0.000 0.415 90 T C 1.868 176.739 174.700 0.285 0.000 1.471 90 T CA 2.331 64.626 62.100 0.325 0.000 2.420 90 T CB -1.852 67.250 68.868 0.390 0.000 2.818 90 T HN 0.981 nan 8.240 nan 0.000 0.798 91 S N 0.647 116.398 115.700 0.084 0.000 2.387 91 S HA -0.098 4.372 4.470 0.001 0.000 0.230 91 S C 1.763 176.444 174.600 0.135 0.000 1.035 91 S CA 1.727 59.890 58.200 -0.062 0.000 1.014 91 S CB -0.346 62.428 63.200 -0.710 0.000 0.836 91 S HN 0.577 nan 8.310 nan 0.000 0.466 92 I N 1.930 122.613 120.570 0.189 0.000 2.315 92 I HA -0.149 4.021 4.170 0.001 0.000 0.248 92 I C 2.084 178.381 176.117 0.300 0.000 1.117 92 I CA 1.396 62.937 61.300 0.402 0.000 1.404 92 I CB -0.739 37.482 38.000 0.367 0.000 1.071 92 I HN 0.194 nan 8.210 nan 0.000 0.419 93 T N 0.849 115.578 114.554 0.291 0.000 2.746 93 T HA -0.144 4.206 4.350 0.001 0.000 0.267 93 T C 1.995 176.911 174.700 0.360 0.000 1.039 93 T CA 2.051 64.307 62.100 0.260 0.000 1.142 93 T CB -0.467 68.560 68.868 0.264 0.000 0.866 93 T HN 0.326 nan 8.240 nan 0.000 0.444 94 I N 0.583 121.430 120.570 0.461 0.000 2.226 94 I HA -0.135 4.036 4.170 0.001 0.000 0.245 94 I C 2.497 178.765 176.117 0.253 0.000 1.100 94 I CA 0.913 62.453 61.300 0.400 0.000 1.374 94 I CB -0.358 37.797 38.000 0.258 0.000 1.057 94 I HN 0.085 nan 8.210 nan 0.000 0.413 95 V N 0.654 120.714 119.914 0.244 0.000 2.453 95 V HA -0.204 3.916 4.120 0.001 0.000 0.247 95 V C 2.612 178.753 176.094 0.078 0.000 1.048 95 V CA 1.804 64.206 62.300 0.171 0.000 1.049 95 V CB -0.535 31.444 31.823 0.260 0.000 0.672 95 V HN 0.466 nan 8.190 nan 0.000 0.457 96 A N -0.675 122.201 122.820 0.094 0.000 1.902 96 A HA -0.215 4.106 4.320 0.001 0.000 0.217 96 A C 2.384 179.959 177.584 -0.016 0.000 1.181 96 A CA 2.455 54.500 52.037 0.014 0.000 0.623 96 A CB -0.952 18.060 19.000 0.019 0.000 0.818 96 A HN 0.475 nan 8.150 nan 0.000 0.443 97 T N 0.357 114.940 114.554 0.048 0.000 2.684 97 T HA -0.100 4.250 4.350 0.001 0.000 0.267 97 T C 2.242 176.893 174.700 -0.081 0.000 1.036 97 T CA 1.848 63.960 62.100 0.020 0.000 1.148 97 T CB -0.547 68.442 68.868 0.203 0.000 0.863 97 T HN 0.626 nan 8.240 nan 0.000 0.436 98 A N 1.286 124.089 122.820 -0.028 0.000 1.892 98 A HA -0.110 4.210 4.320 0.001 0.000 0.218 98 A C 2.246 179.749 177.584 -0.134 0.000 1.188 98 A CA 1.696 53.691 52.037 -0.070 0.000 0.631 98 A CB -0.921 18.068 19.000 -0.018 0.000 0.822 98 A HN 0.428 nan 8.150 nan 0.000 0.447 99 L N 0.049 121.180 121.223 -0.152 0.000 2.083 99 L HA -0.003 4.338 4.340 0.001 0.000 0.209 99 L C 2.372 179.090 176.870 -0.253 0.000 1.083 99 L CA 2.265 56.958 54.840 -0.246 0.000 0.752 99 L CB -1.118 40.752 42.059 -0.315 0.000 0.899 99 L HN 0.303 nan 8.230 nan 0.000 0.433 100 G N -0.415 108.261 108.800 -0.206 0.000 2.418 100 G HA2 -0.222 3.738 3.960 0.001 0.000 0.217 100 G HA3 -0.222 3.738 3.960 0.001 0.000 0.217 100 G C 1.562 176.326 174.900 -0.227 0.000 1.158 100 G CA 1.015 45.998 45.100 -0.196 0.000 0.771 100 G HN 0.443 nan 8.290 nan 0.000 0.545 101 L N -0.135 120.922 121.223 -0.276 0.000 2.201 101 L HA 0.014 4.355 4.340 0.001 0.000 0.212 101 L C 3.016 179.774 176.870 -0.187 0.000 1.105 101 L CA 0.495 55.168 54.840 -0.278 0.000 0.775 101 L CB -0.367 41.499 42.059 -0.320 0.000 0.913 101 L HN 0.233 nan 8.230 nan 0.000 0.440 102 M N -0.172 119.319 119.600 -0.181 0.000 2.108 102 M HA -0.150 4.330 4.480 0.001 0.000 0.261 102 M C -0.296 175.924 176.300 -0.133 0.000 1.066 102 M CA 2.118 57.328 55.300 -0.150 0.000 1.107 102 M CB -1.266 31.233 32.600 -0.168 0.000 1.356 102 M HN 0.113 nan 8.290 nan 0.000 0.406 103 P HA -0.089 nan 4.420 nan 0.000 0.218 103 P C 1.541 178.775 177.300 -0.109 0.000 1.149 103 P CA 1.116 64.143 63.100 -0.121 0.000 0.817 103 P CB -0.081 31.546 31.700 -0.122 0.000 0.785 104 V N -0.314 119.534 119.914 -0.111 0.000 2.283 104 V HA -0.196 3.925 4.120 0.001 0.000 0.243 104 V C 2.369 178.432 176.094 -0.050 0.000 1.039 104 V CA 1.402 63.657 62.300 -0.076 0.000 1.016 104 V CB -1.153 30.636 31.823 -0.056 0.000 0.650 104 V HN 0.016 nan 8.190 nan 0.000 0.449 105 I N -0.088 120.446 120.570 -0.059 0.000 2.229 105 I HA -0.319 3.851 4.170 0.001 0.000 0.250 105 I C 2.127 178.216 176.117 -0.047 0.000 1.096 105 I CA 1.852 63.124 61.300 -0.046 0.000 1.358 105 I CB -0.272 37.694 38.000 -0.057 0.000 1.047 105 I HN 0.278 nan 8.210 nan 0.000 0.422 106 L N 0.123 121.307 121.223 -0.065 0.000 2.529 106 L HA 0.044 4.385 4.340 0.001 0.000 0.223 106 L C 1.480 178.307 176.870 -0.071 0.000 1.113 106 L CA -0.457 54.340 54.840 -0.071 0.000 0.861 106 L CB -0.271 41.732 42.059 -0.093 0.000 1.012 106 L HN 0.474 nan 8.230 nan 0.000 0.461 107 C N -1.252 118.010 119.300 -0.063 0.000 2.580 107 C HA 0.203 4.664 4.460 0.001 0.000 0.371 107 C C 0.644 175.611 174.990 -0.039 0.000 1.308 107 C CA -0.821 58.163 59.018 -0.057 0.000 2.428 107 C CB 0.520 28.226 27.740 -0.056 0.000 2.529 107 C HN 0.245 nan 8.230 nan 0.000 0.657 108 D N 1.711 122.090 120.400 -0.035 0.000 3.133 108 D HA 0.231 4.872 4.640 0.001 0.000 0.288 108 D C -0.139 176.155 176.300 -0.009 0.000 1.346 108 D CA 0.596 54.583 54.000 -0.022 0.000 0.934 108 D CB 0.503 41.288 40.800 -0.025 0.000 1.042 108 D HN 0.652 nan 8.370 nan 0.000 0.506 109 S N 0.916 116.616 115.700 -0.001 0.000 2.389 109 S HA 0.329 4.800 4.470 0.001 0.000 0.201 109 S C -2.033 172.583 174.600 0.028 0.000 1.422 109 S CA -1.320 56.888 58.200 0.014 0.000 1.216 109 S CB 1.110 64.320 63.200 0.016 0.000 1.130 109 S HN -0.156 nan 8.310 nan 0.000 0.465 110 P HA -0.126 nan 4.420 nan 0.000 0.219 110 P C 1.575 178.898 177.300 0.038 0.000 1.146 110 P CA 1.164 64.280 63.100 0.027 0.000 0.808 110 P CB 0.059 31.770 31.700 0.018 0.000 0.779 111 S N -1.102 114.624 115.700 0.042 0.000 2.345 111 S HA -0.104 4.367 4.470 0.001 0.000 0.219 111 S C 1.857 176.505 174.600 0.080 0.000 1.031 111 S CA 0.852 59.080 58.200 0.047 0.000 0.984 111 S CB -1.504 61.721 63.200 0.042 0.000 0.874 111 S HN -0.073 nan 8.310 nan 0.000 0.451 112 L N 2.276 123.574 121.223 0.125 0.000 1.989 112 L HA -0.094 4.247 4.340 0.001 0.000 0.211 112 L C 2.918 179.949 176.870 0.267 0.000 1.071 112 L CA 1.764 56.758 54.840 0.257 0.000 0.749 112 L CB -1.521 40.646 42.059 0.179 0.000 0.890 112 L HN 0.443 nan 8.230 nan 0.000 0.431 113 Q N -1.053 118.833 119.800 0.144 0.000 2.077 113 Q HA -0.285 4.056 4.340 0.001 0.000 0.206 113 Q C 2.175 178.243 176.000 0.114 0.000 0.989 113 Q CA 1.951 57.824 55.803 0.117 0.000 0.853 113 Q CB -0.225 28.549 28.738 0.060 0.000 0.907 113 Q HN 0.573 nan 8.270 nan 0.000 0.418 114 E N 1.025 121.270 120.200 0.074 0.000 2.051 114 E HA -0.232 4.118 4.350 0.001 0.000 0.192 114 E C 2.016 178.625 176.600 0.015 0.000 0.991 114 E CA 1.179 57.604 56.400 0.041 0.000 0.799 114 E CB 0.072 29.783 29.700 0.018 0.000 0.748 114 E HN 0.155 nan 8.360 nan 0.000 0.449 115 K N -0.669 119.713 120.400 -0.030 0.000 2.025 115 K HA -0.137 4.183 4.320 0.001 0.000 0.207 115 K C 1.694 178.146 176.600 -0.246 0.000 1.049 115 K CA 1.517 57.671 56.287 -0.220 0.000 0.933 115 K CB -0.097 32.147 32.500 -0.427 0.000 0.714 115 K HN 0.108 nan 8.250 nan 0.000 0.438 116 F N 0.489 120.488 119.950 0.081 0.000 2.530 116 F HA 0.145 4.673 4.527 0.001 0.000 0.292 116 F C 1.681 177.612 175.800 0.218 0.000 1.109 116 F CA 0.243 58.319 58.000 0.127 0.000 1.450 116 F CB 0.152 39.206 39.000 0.089 0.000 1.114 116 F HN -0.081 nan 8.300 nan 0.000 0.560 117 L N -0.141 121.277 121.223 0.324 0.000 2.395 117 L HA -0.089 4.252 4.340 0.001 0.000 0.218 117 L C 2.358 179.429 176.870 0.336 0.000 1.130 117 L CA 0.634 55.679 54.840 0.341 0.000 0.826 117 L CB -0.497 41.673 42.059 0.184 0.000 0.941 117 L HN 0.082 nan 8.230 nan 0.000 0.451 118 K N 1.131 121.639 120.400 0.180 0.000 2.059 118 K HA -0.210 4.111 4.320 0.001 0.000 0.212 118 K C -0.531 176.084 176.600 0.024 0.000 1.050 118 K CA 1.912 58.244 56.287 0.076 0.000 0.927 118 K CB -0.725 31.781 32.500 0.011 0.000 0.714 118 K HN 0.198 nan 8.250 nan 0.000 0.447 119 P HA -0.101 nan 4.420 nan 0.000 0.220 119 P C 0.519 177.628 177.300 -0.318 0.000 1.148 119 P CA 1.127 64.062 63.100 -0.276 0.000 0.803 119 P CB 0.024 31.411 31.700 -0.523 0.000 0.782 120 F N -0.801 119.194 119.950 0.074 0.000 2.710 120 F HA 0.132 4.659 4.527 0.001 0.000 0.298 120 F C 1.881 177.706 175.800 0.042 0.000 1.137 120 F CA 0.482 58.526 58.000 0.073 0.000 1.444 120 F CB -0.695 38.353 39.000 0.081 0.000 1.111 120 F HN -0.092 nan 8.300 nan 0.000 0.580 121 I N -2.904 117.756 120.570 0.150 0.000 4.082 121 I HA 0.209 4.380 4.170 0.001 0.000 0.337 121 I C 1.798 177.937 176.117 0.037 0.000 1.352 121 I CA 0.414 61.766 61.300 0.087 0.000 1.097 121 I CB -0.239 37.809 38.000 0.082 0.000 1.048 121 I HN 0.009 nan 8.210 nan 0.000 0.393 122 S N 1.044 116.754 115.700 0.016 0.000 2.425 122 S HA 0.237 4.707 4.470 0.001 0.000 0.225 122 S C 1.848 176.445 174.600 -0.005 0.000 1.024 122 S CA 0.793 58.991 58.200 -0.004 0.000 0.951 122 S CB -0.312 62.875 63.200 -0.022 0.000 0.796 122 S HN 0.869 nan 8.310 nan 0.000 0.498 123 G N 1.360 110.159 108.800 -0.002 0.000 2.157 123 G HA2 -0.216 3.745 3.960 0.001 0.000 0.248 123 G HA3 -0.216 3.745 3.960 0.001 0.000 0.248 123 G C -0.247 174.650 174.900 -0.004 0.000 0.979 123 G CA 0.275 45.373 45.100 -0.003 0.000 0.650 123 G HN 0.912 nan 8.290 nan 0.000 0.529 124 E N -0.910 119.285 120.200 -0.008 0.000 2.392 124 E HA 0.709 5.060 4.350 0.001 0.000 0.269 124 E C 0.810 177.411 176.600 0.002 0.000 0.924 124 E CA -0.711 55.686 56.400 -0.005 0.000 0.784 124 E CB 1.762 31.455 29.700 -0.010 0.000 1.292 124 E HN 1.698 nan 8.360 nan 0.000 0.447 125 G N 1.124 109.931 108.800 0.011 0.000 2.645 125 G HA2 -0.265 3.696 3.960 0.001 0.000 0.246 125 G HA3 -0.265 3.696 3.960 0.001 0.000 0.246 125 G C -0.550 174.413 174.900 0.106 0.000 1.322 125 G CA 0.246 45.368 45.100 0.036 0.000 0.898 125 G HN 0.597 nan 8.290 nan 0.000 0.573 126 E N 1.165 121.490 120.200 0.209 0.000 4.129 126 E HA 0.368 4.719 4.350 0.001 0.000 0.222 126 E C -2.418 174.555 176.600 0.622 0.000 1.179 126 E CA -1.027 55.674 56.400 0.502 0.000 1.334 126 E CB 1.598 31.553 29.700 0.424 0.000 1.202 126 E HN 0.534 nan 8.360 nan 0.000 0.428 127 P HA 0.168 nan 4.420 nan 0.000 0.275 127 P C -0.516 177.084 177.300 0.500 0.000 1.227 127 P CA -0.221 63.003 63.100 0.206 0.000 0.781 127 P CB 1.330 32.796 31.700 -0.391 0.000 0.906 128 L N 1.805 123.274 121.223 0.409 0.000 2.365 128 L HA 0.751 5.092 4.340 0.001 0.000 0.273 128 L C 0.288 177.405 176.870 0.413 0.000 1.000 128 L CA -0.888 54.144 54.840 0.320 0.000 0.819 128 L CB 2.070 44.087 42.059 -0.069 0.000 1.284 128 L HN 0.397 nan 8.230 nan 0.000 0.418 129 A N 1.733 124.681 122.820 0.213 0.000 2.350 129 A HA 0.886 5.207 4.320 0.001 0.000 0.318 129 A C -0.738 176.829 177.584 -0.028 0.000 1.132 129 A CA -0.553 51.491 52.037 0.012 0.000 0.811 129 A CB 2.026 20.825 19.000 -0.334 0.000 1.313 129 A HN 0.523 nan 8.150 nan 0.000 0.454 130 S N -0.127 115.547 115.700 -0.043 0.000 2.566 130 S HA 0.481 4.952 4.470 0.001 0.000 0.273 130 S C -1.925 172.641 174.600 -0.057 0.000 1.157 130 S CA -0.463 57.709 58.200 -0.046 0.000 0.938 130 S CB 1.116 64.308 63.200 -0.014 0.000 1.087 130 S HN 1.448 nan 8.310 nan 0.000 0.474 131 L N 6.035 127.211 121.223 -0.079 0.000 2.264 131 L HA 0.628 4.969 4.340 0.001 0.000 0.287 131 L C -0.769 176.116 176.870 0.025 0.000 1.039 131 L CA -0.002 54.796 54.840 -0.070 0.000 0.829 131 L CB 0.335 42.278 42.059 -0.194 0.000 1.211 131 L HN 0.796 nan 8.230 nan 0.000 0.427 132 M N 5.600 125.226 119.600 0.043 0.000 2.365 132 M HA 0.220 4.701 4.480 0.001 0.000 0.350 132 M C 0.466 176.814 176.300 0.080 0.000 1.274 132 M CA -0.117 55.225 55.300 0.070 0.000 1.252 132 M CB 0.415 33.057 32.600 0.070 0.000 1.297 132 M HN 0.668 nan 8.290 nan 0.000 0.438 133 H N 0.279 119.346 119.070 -0.004 0.000 2.426 133 H HA 0.287 4.844 4.556 0.001 0.000 0.286 133 H C 0.163 175.411 175.328 -0.134 0.000 0.990 133 H CA 0.286 56.265 56.048 -0.114 0.000 1.237 133 H CB 0.763 30.427 29.762 -0.164 0.000 1.466 133 H HN 0.447 nan 8.280 nan 0.000 0.525 134 S N 1.427 117.150 115.700 0.037 0.000 2.568 134 S HA 0.118 4.588 4.470 0.001 0.000 0.282 134 S C -0.086 174.532 174.600 0.030 0.000 1.338 134 S CA 0.099 58.327 58.200 0.046 0.000 1.045 134 S CB 1.156 64.484 63.200 0.214 0.000 0.873 134 S HN 0.376 nan 8.310 nan 0.000 0.516 135 E N 1.193 121.413 120.200 0.034 0.000 2.393 135 E HA 0.258 4.608 4.350 0.001 0.000 0.273 135 E C -2.043 174.552 176.600 -0.007 0.000 0.918 135 E CA -2.165 54.227 56.400 -0.014 0.000 0.773 135 E CB 1.416 31.087 29.700 -0.049 0.000 1.275 135 E HN 0.186 nan 8.360 nan 0.000 0.451 136 P HA -0.166 nan 4.420 nan 0.000 0.216 136 P C 0.213 177.488 177.300 -0.042 0.000 1.153 136 P CA 1.502 64.503 63.100 -0.165 0.000 0.858 136 P CB 0.116 31.685 31.700 -0.218 0.000 0.789 137 N N -1.031 117.660 118.700 -0.015 0.000 2.449 137 N HA 0.217 4.958 4.740 0.001 0.000 0.191 137 N C 0.533 176.060 175.510 0.029 0.000 1.161 137 N CA 0.175 53.230 53.050 0.009 0.000 0.863 137 N CB 0.056 38.548 38.487 0.008 0.000 0.980 137 N HN 0.140 nan 8.380 nan 0.000 0.458 138 G N 0.295 109.123 108.800 0.045 0.000 2.662 138 G HA2 -0.202 3.758 3.960 0.001 0.000 0.686 138 G HA3 -0.202 3.758 3.960 0.001 0.000 0.686 138 G C 0.249 175.160 174.900 0.018 0.000 1.271 138 G CA -0.189 44.938 45.100 0.045 0.000 0.816 138 G HN 0.163 nan 8.290 nan 0.000 0.608 139 T N -2.574 111.980 114.554 -0.001 0.000 3.087 139 T HA 0.584 4.935 4.350 0.001 0.000 0.283 139 T C 2.166 176.911 174.700 0.075 0.000 0.956 139 T CA 1.283 63.371 62.100 -0.020 0.000 0.894 139 T CB 0.707 69.469 68.868 -0.177 0.000 1.160 139 T HN 2.029 nan 8.240 nan 0.000 0.532 140 A N 2.545 125.402 122.820 0.061 0.000 2.070 140 A HA -0.002 4.319 4.320 0.001 0.000 0.220 140 A C 1.690 179.372 177.584 0.164 0.000 1.159 140 A CA 1.368 53.459 52.037 0.089 0.000 0.656 140 A CB -0.725 18.297 19.000 0.036 0.000 0.800 140 A HN 0.623 nan 8.150 nan 0.000 0.453 141 N N -0.709 118.091 118.700 0.165 0.000 2.204 141 N HA 0.052 4.793 4.740 0.001 0.000 0.219 141 N C 1.099 176.716 175.510 0.179 0.000 1.151 141 N CA 0.177 53.309 53.050 0.138 0.000 0.867 141 N CB 0.110 38.641 38.487 0.073 0.000 1.043 141 N HN 0.810 nan 8.380 nan 0.000 0.516 142 W N 0.744 122.037 121.300 -0.012 0.000 2.331 142 W HA -0.106 4.555 4.660 0.001 0.000 0.291 142 W C 0.139 176.653 176.519 -0.008 0.000 1.214 142 W CA 0.651 57.986 57.345 -0.016 0.000 1.228 142 W CB -0.841 28.610 29.460 -0.014 0.000 1.135 142 W HN 0.085 nan 8.180 nan 0.000 0.537 143 L N 1.188 122.134 121.223 -0.460 0.000 2.700 143 L HA 0.193 4.533 4.340 0.001 0.000 0.234 143 L C 1.367 178.103 176.870 -0.222 0.000 1.156 143 L CA -0.069 54.465 54.840 -0.509 0.000 0.946 143 L CB -0.589 41.048 42.059 -0.704 0.000 1.216 143 L HN -0.077 nan 8.230 nan 0.000 0.493 144 Q N 2.600 122.336 119.800 -0.108 0.000 2.271 144 Q HA 0.011 4.352 4.340 0.001 0.000 0.273 144 Q C -0.016 175.946 176.000 -0.064 0.000 1.051 144 Q CA 0.155 55.919 55.803 -0.064 0.000 0.901 144 Q CB 0.755 29.480 28.738 -0.022 0.000 1.174 144 Q HN 0.118 nan 8.270 nan 0.000 0.385 145 K N 2.600 122.962 120.400 -0.063 0.000 2.416 145 K HA 0.128 4.449 4.320 0.001 0.000 0.283 145 K C 0.557 177.137 176.600 -0.033 0.000 1.037 145 K CA 1.076 57.332 56.287 -0.051 0.000 0.995 145 K CB 0.109 32.580 32.500 -0.049 0.000 0.938 145 K HN 0.912 nan 8.250 nan 0.000 0.475 146 G N 2.418 111.203 108.800 -0.027 0.000 2.175 146 G HA2 -0.216 3.745 3.960 0.001 0.000 0.244 146 G HA3 -0.216 3.745 3.960 0.001 0.000 0.244 146 G C 0.306 175.199 174.900 -0.011 0.000 0.982 146 G CA -0.137 44.953 45.100 -0.016 0.000 0.641 146 G HN 0.926 nan 8.290 nan 0.000 0.527 147 G N -0.088 108.705 108.800 -0.012 0.000 2.502 147 G HA2 0.670 4.631 3.960 0.001 0.000 0.305 147 G HA3 0.670 4.631 3.960 0.001 0.000 0.305 147 G C -0.397 174.505 174.900 0.004 0.000 1.190 147 G CA -0.386 44.713 45.100 -0.002 0.000 0.933 147 G HN 0.043 nan 8.290 nan 0.000 0.503 148 P HA 0.000 nan 4.420 nan 0.000 0.219 148 P C 1.290 178.604 177.300 0.023 0.000 1.146 148 P CA 1.555 64.665 63.100 0.017 0.000 0.808 148 P CB -0.084 31.628 31.700 0.021 0.000 0.779 149 G N -0.097 108.722 108.800 0.032 0.000 2.750 149 G HA2 -0.245 3.716 3.960 0.001 0.000 0.228 149 G HA3 -0.245 3.716 3.960 0.001 0.000 0.228 149 G C -0.511 174.432 174.900 0.071 0.000 1.367 149 G CA -0.521 44.609 45.100 0.050 0.000 0.871 149 G HN 0.293 nan 8.290 nan 0.000 0.560 150 L N 0.395 121.677 121.223 0.098 0.000 2.514 150 L HA 0.074 4.415 4.340 0.001 0.000 0.280 150 L C 1.661 178.548 176.870 0.030 0.000 1.223 150 L CA 0.136 55.012 54.840 0.061 0.000 0.864 150 L CB 0.503 42.598 42.059 0.060 0.000 1.118 150 L HN 0.587 nan 8.230 nan 0.000 0.494 151 Q N 0.591 120.399 119.800 0.012 0.000 2.319 151 Q HA 0.113 4.453 4.340 0.001 0.000 0.202 151 Q C -0.008 176.003 176.000 0.018 0.000 0.896 151 Q CA 0.261 56.074 55.803 0.017 0.000 0.942 151 Q CB 0.477 29.225 28.738 0.017 0.000 1.083 151 Q HN 0.604 nan 8.270 nan 0.000 0.510 152 T N 2.339 116.893 114.554 0.001 0.000 2.738 152 T HA 0.331 4.682 4.350 0.001 0.000 0.298 152 T C 0.229 174.920 174.700 -0.015 0.000 0.962 152 T CA -0.208 61.887 62.100 -0.008 0.000 0.972 152 T CB 0.878 69.721 68.868 -0.041 0.000 0.928 152 T HN 0.193 nan 8.240 nan 0.000 0.474 153 T N 0.359 114.916 114.554 0.005 0.000 2.942 153 T HA 0.874 5.225 4.350 0.001 0.000 0.289 153 T C -0.516 174.203 174.700 0.031 0.000 1.044 153 T CA -1.064 61.049 62.100 0.022 0.000 1.023 153 T CB 1.953 70.846 68.868 0.042 0.000 1.123 153 T HN 0.604 nan 8.240 nan 0.000 0.512 154 A N 1.638 124.505 122.820 0.077 0.000 2.435 154 A HA 0.883 5.204 4.320 0.001 0.000 0.304 154 A C -0.372 177.405 177.584 0.322 0.000 1.064 154 A CA -1.294 50.849 52.037 0.177 0.000 0.727 154 A CB 1.439 20.519 19.000 0.134 0.000 1.284 154 A HN 1.158 nan 8.150 nan 0.000 0.415 155 R N 1.005 121.693 120.500 0.314 0.000 2.744 155 R HA 0.656 4.996 4.340 0.001 0.000 0.279 155 R C -1.089 175.127 176.300 -0.141 0.000 0.977 155 R CA -0.843 55.345 56.100 0.147 0.000 0.906 155 R CB 1.742 32.058 30.300 0.027 0.000 1.197 155 R HN 0.525 nan 8.270 nan 0.000 0.463 156 K N 1.893 121.910 120.400 -0.637 0.000 2.276 156 K HA 0.284 4.605 4.320 0.001 0.000 0.285 156 K C -1.121 175.226 176.600 -0.422 0.000 1.062 156 K CA -0.517 55.227 56.287 -0.905 0.000 0.918 156 K CB 1.366 33.092 32.500 -1.290 0.000 1.055 156 K HN 0.425 nan 8.250 nan 0.000 0.477 157 V N 4.991 124.724 119.914 -0.301 0.000 2.325 157 V HA 0.355 4.476 4.120 0.001 0.000 0.280 157 V C 0.828 176.853 176.094 -0.114 0.000 1.016 157 V CA 0.078 62.287 62.300 -0.152 0.000 0.818 157 V CB 0.357 32.143 31.823 -0.062 0.000 1.019 157 V HN 1.186 nan 8.190 nan 0.000 0.434 158 G N 5.599 114.324 108.800 -0.124 0.000 2.602 158 G HA2 -0.341 3.620 3.960 0.001 0.000 0.310 158 G HA3 -0.341 3.620 3.960 0.001 0.000 0.310 158 G C 0.562 175.379 174.900 -0.140 0.000 1.183 158 G CA 0.702 45.740 45.100 -0.102 0.000 0.979 158 G HN 1.077 nan 8.290 nan 0.000 0.545 159 N N 2.079 120.731 118.700 -0.080 0.000 2.273 159 N HA 0.283 5.024 4.740 0.001 0.000 0.231 159 N C 0.158 175.679 175.510 0.017 0.000 1.134 159 N CA 0.737 53.750 53.050 -0.061 0.000 0.856 159 N CB 0.638 39.118 38.487 -0.012 0.000 1.068 159 N HN 0.804 nan 8.380 nan 0.000 0.510 160 E N -0.564 119.623 120.200 -0.022 0.000 2.369 160 E HA 0.355 4.706 4.350 0.001 0.000 0.270 160 E C -1.303 175.254 176.600 -0.072 0.000 0.909 160 E CA -0.794 55.648 56.400 0.071 0.000 0.775 160 E CB 1.452 31.250 29.700 0.162 0.000 1.270 160 E HN 0.105 nan 8.360 nan 0.000 0.445 161 W N 0.997 122.322 121.300 0.042 0.000 2.496 161 W HA 0.464 5.124 4.660 0.001 0.000 0.327 161 W C -0.703 175.754 176.519 -0.104 0.000 1.086 161 W CA -0.433 56.908 57.345 -0.007 0.000 1.222 161 W CB 1.278 30.751 29.460 0.021 0.000 1.304 161 W HN 0.133 nan 8.180 nan 0.000 0.547 162 V N 4.995 124.959 119.914 0.082 0.000 2.495 162 V HA 0.422 4.543 4.120 0.001 0.000 0.298 162 V C -0.171 175.961 176.094 0.062 0.000 1.031 162 V CA -1.077 61.166 62.300 -0.094 0.000 0.871 162 V CB 1.312 32.968 31.823 -0.277 0.000 0.988 162 V HN 0.329 nan 8.190 nan 0.000 0.432 163 I N 3.366 123.989 120.570 0.089 0.000 2.336 163 I HA 0.443 4.614 4.170 0.001 0.000 0.292 163 I C 0.083 176.264 176.117 0.107 0.000 0.991 163 I CA 0.128 61.457 61.300 0.049 0.000 1.227 163 I CB 1.691 39.614 38.000 -0.129 0.000 1.366 163 I HN 0.549 nan 8.210 nan 0.000 0.466 164 S N 4.133 119.879 115.700 0.075 0.000 2.478 164 S HA 0.904 5.374 4.470 0.001 0.000 0.312 164 S C 0.128 174.785 174.600 0.094 0.000 1.094 164 S CA -0.594 57.670 58.200 0.107 0.000 1.081 164 S CB 1.840 65.087 63.200 0.078 0.000 1.007 164 S HN 1.064 nan 8.310 nan 0.000 0.475 165 G N 2.511 111.397 108.800 0.144 0.000 2.346 165 G HA2 0.220 4.181 3.960 0.001 0.000 0.294 165 G HA3 0.220 4.181 3.960 0.001 0.000 0.294 165 G C -2.189 172.815 174.900 0.174 0.000 1.294 165 G CA -0.916 44.256 45.100 0.119 0.000 0.962 165 G HN 0.555 nan 8.290 nan 0.000 0.508 166 E N -0.041 120.229 120.200 0.116 0.000 2.266 166 E HA 0.614 4.965 4.350 0.001 0.000 0.268 166 E C -0.862 175.791 176.600 0.088 0.000 0.879 166 E CA -1.036 55.423 56.400 0.100 0.000 0.762 166 E CB 2.246 32.011 29.700 0.108 0.000 1.199 166 E HN 0.252 nan 8.360 nan 0.000 0.422 167 K N 1.793 122.240 120.400 0.078 0.000 2.328 167 K HA 0.603 4.923 4.320 0.001 0.000 0.246 167 K C -1.024 175.559 176.600 -0.027 0.000 0.955 167 K CA -0.803 55.504 56.287 0.034 0.000 0.817 167 K CB 1.911 34.460 32.500 0.082 0.000 1.208 167 K HN 0.439 nan 8.250 nan 0.000 0.432 168 L N 1.942 123.104 121.223 -0.101 0.000 2.482 168 L HA 0.335 4.676 4.340 0.001 0.000 0.263 168 L C -0.909 175.851 176.870 -0.184 0.000 0.957 168 L CA -0.109 54.531 54.840 -0.333 0.000 0.836 168 L CB 1.195 42.851 42.059 -0.671 0.000 1.324 168 L HN 0.924 nan 8.230 nan 0.000 0.406 169 W N 0.948 122.212 121.300 -0.061 0.000 0.609 169 W HA -0.180 4.480 4.660 0.001 0.000 0.221 169 W C -1.880 174.616 176.519 -0.039 0.000 0.934 169 W CA -0.261 57.058 57.345 -0.043 0.000 0.340 169 W CB -1.821 27.622 29.460 -0.028 0.000 1.930 169 W HN 0.345 nan 8.180 nan 0.000 1.091 170 P HA 0.246 nan 4.420 nan 0.000 0.270 170 P C 0.217 177.526 177.300 0.015 0.000 1.242 170 P CA 0.834 63.986 63.100 0.088 0.000 0.768 170 P CB 0.799 32.539 31.700 0.068 0.000 0.820 171 S N 3.178 118.878 115.700 0.000 0.000 2.560 171 S HA 0.070 4.540 4.470 0.001 0.000 0.284 171 S C 0.853 175.374 174.600 -0.131 0.000 1.327 171 S CA -0.347 57.806 58.200 -0.078 0.000 1.055 171 S CB -0.265 62.907 63.200 -0.047 0.000 0.868 171 S HN 0.516 nan 8.310 nan 0.000 0.506 172 N N -0.148 118.394 118.700 -0.264 0.000 2.965 172 N HA -0.225 4.516 4.740 0.001 0.000 0.232 172 N C 1.230 176.660 175.510 -0.133 0.000 0.913 172 N CA 1.427 54.314 53.050 -0.271 0.000 0.981 172 N CB -2.169 36.209 38.487 -0.183 0.000 1.077 172 N HN 0.853 nan 8.380 nan 0.000 0.589 173 S N -0.873 114.777 115.700 -0.085 0.000 2.383 173 S HA -0.063 4.407 4.470 0.001 0.000 0.229 173 S C 1.838 176.471 174.600 0.055 0.000 1.030 173 S CA 1.441 59.637 58.200 -0.007 0.000 1.002 173 S CB -0.634 62.560 63.200 -0.010 0.000 0.829 173 S HN 0.556 nan 8.310 nan 0.000 0.467 174 G N 0.421 109.253 108.800 0.054 0.000 3.141 174 G HA2 0.504 4.465 3.960 0.001 0.000 0.218 174 G HA3 0.504 4.465 3.960 0.001 0.000 0.218 174 G C 0.830 175.867 174.900 0.228 0.000 1.170 174 G CA 0.061 45.272 45.100 0.185 0.000 0.769 174 G HN 1.155 nan 8.290 nan 0.000 0.546 175 G N -0.841 108.016 108.800 0.095 0.000 2.752 175 G HA2 -0.301 3.659 3.960 0.001 0.000 0.234 175 G HA3 -0.301 3.659 3.960 0.001 0.000 0.234 175 G C 0.621 175.606 174.900 0.141 0.000 1.367 175 G CA 0.024 45.144 45.100 0.034 0.000 0.879 175 G HN 0.285 nan 8.290 nan 0.000 0.563 176 W N 0.017 121.456 121.300 0.232 0.000 2.525 176 W HA 0.202 4.863 4.660 0.001 0.000 0.259 176 W C 2.082 178.633 176.519 0.054 0.000 1.253 176 W CA 1.110 58.533 57.345 0.130 0.000 1.262 176 W CB 0.105 29.538 29.460 -0.044 0.000 1.122 176 W HN 0.723 nan 8.180 nan 0.000 0.607 177 D N -3.997 116.558 120.400 0.258 0.000 2.525 177 D HA -0.068 4.572 4.640 0.001 0.000 0.231 177 D C 0.270 176.682 176.300 0.186 0.000 1.216 177 D CA -0.492 53.588 54.000 0.134 0.000 0.813 177 D CB -0.826 40.064 40.800 0.149 0.000 1.108 177 D HN 0.075 nan 8.370 nan 0.000 0.524 178 Y N 0.473 120.863 120.300 0.151 0.000 4.729 178 Y HA -0.226 4.325 4.550 0.001 0.000 0.239 178 Y C 0.683 176.684 175.900 0.168 0.000 1.043 178 Y CA 0.125 58.304 58.100 0.132 0.000 2.045 178 Y CB -2.470 36.043 38.460 0.088 0.000 1.599 178 Y HN 0.248 nan 8.280 nan 0.000 0.655 179 K N 0.295 120.862 120.400 0.277 0.000 2.358 179 K HA 0.486 4.807 4.320 0.001 0.000 0.197 179 K C 1.068 177.711 176.600 0.072 0.000 1.025 179 K CA 0.610 56.992 56.287 0.159 0.000 1.104 179 K CB 0.755 33.329 32.500 0.123 0.000 0.855 179 K HN 0.409 nan 8.250 nan 0.000 0.531 180 G N 1.023 109.914 108.800 0.152 0.000 2.525 180 G HA2 0.087 4.048 3.960 0.001 0.000 0.685 180 G HA3 0.087 4.048 3.960 0.001 0.000 0.685 180 G C -0.764 174.208 174.900 0.119 0.000 1.285 180 G CA -0.730 44.434 45.100 0.105 0.000 0.849 180 G HN 0.182 nan 8.290 nan 0.000 0.653 181 A N 0.424 123.314 122.820 0.116 0.000 2.466 181 A HA 0.511 4.832 4.320 0.001 0.000 0.238 181 A C 1.298 178.974 177.584 0.155 0.000 1.074 181 A CA 1.243 53.346 52.037 0.110 0.000 0.774 181 A CB 0.037 19.095 19.000 0.096 0.000 1.015 181 A HN 0.892 nan 8.150 nan 0.000 0.498 182 D N -0.829 119.693 120.400 0.203 0.000 2.182 182 D HA 0.072 4.713 4.640 0.001 0.000 0.201 182 D C 0.110 176.601 176.300 0.319 0.000 0.986 182 D CA 1.571 55.711 54.000 0.234 0.000 0.847 182 D CB -0.065 40.840 40.800 0.175 0.000 0.942 182 D HN 0.286 nan 8.370 nan 0.000 0.467 183 L N -0.661 120.767 121.223 0.341 0.000 2.562 183 L HA 0.602 4.943 4.340 0.001 0.000 0.266 183 L C -1.876 175.059 176.870 0.108 0.000 0.949 183 L CA -0.856 54.132 54.840 0.246 0.000 0.879 183 L CB 1.659 43.899 42.059 0.302 0.000 1.278 183 L HN -0.139 nan 8.230 nan 0.000 0.404 184 A N 4.084 126.945 122.820 0.068 0.000 2.318 184 A HA 0.712 5.033 4.320 0.001 0.000 0.317 184 A C -0.721 176.843 177.584 -0.035 0.000 1.159 184 A CA -0.461 51.594 52.037 0.029 0.000 0.799 184 A CB 0.907 19.960 19.000 0.087 0.000 1.194 184 A HN 0.779 nan 8.150 nan 0.000 0.479 185 C N 3.017 122.278 119.300 -0.065 0.000 2.225 185 C HA 0.483 4.943 4.460 0.001 0.000 0.328 185 C C 0.395 175.346 174.990 -0.065 0.000 1.187 185 C CA -0.672 58.288 59.018 -0.097 0.000 1.665 185 C CB -0.600 27.071 27.740 -0.115 0.000 2.253 185 C HN 0.558 nan 8.230 nan 0.000 0.497 186 V N 5.230 125.087 119.914 -0.095 0.000 2.348 186 V HA 0.226 4.346 4.120 0.001 0.000 0.270 186 V C 0.226 176.245 176.094 -0.126 0.000 1.037 186 V CA -0.197 62.031 62.300 -0.120 0.000 0.872 186 V CB 0.903 32.584 31.823 -0.237 0.000 1.002 186 V HN 0.687 nan 8.190 nan 0.000 0.464 187 V N 4.757 124.628 119.914 -0.072 0.000 2.432 187 V HA 0.351 4.471 4.120 0.001 0.000 0.271 187 V C 0.196 176.245 176.094 -0.075 0.000 1.046 187 V CA -0.152 62.128 62.300 -0.034 0.000 0.945 187 V CB 0.927 32.797 31.823 0.078 0.000 0.992 187 V HN 0.999 nan 8.190 nan 0.000 0.471 188 C N 4.673 123.938 119.300 -0.058 0.000 2.889 188 C HA 0.663 5.124 4.460 0.001 0.000 0.307 188 C C 0.175 175.164 174.990 -0.001 0.000 1.251 188 C CA -1.099 57.883 59.018 -0.060 0.000 1.593 188 C CB 1.898 29.570 27.740 -0.113 0.000 2.104 188 C HN 0.971 nan 8.230 nan 0.000 0.476 189 R N 1.160 121.670 120.500 0.017 0.000 2.294 189 R HA 0.592 4.932 4.340 0.001 0.000 0.319 189 R C -1.098 175.224 176.300 0.036 0.000 0.984 189 R CA -0.239 55.881 56.100 0.034 0.000 0.861 189 R CB 0.742 31.069 30.300 0.044 0.000 1.104 189 R HN 0.626 nan 8.270 nan 0.000 0.451 190 V N 3.920 123.862 119.914 0.045 0.000 2.450 190 V HA 0.067 4.188 4.120 0.001 0.000 0.281 190 V C 0.122 176.275 176.094 0.098 0.000 1.019 190 V CA 0.568 62.935 62.300 0.112 0.000 1.062 190 V CB 0.911 32.828 31.823 0.156 0.000 0.979 190 V HN 0.767 nan 8.190 nan 0.000 0.477 191 S N 2.983 118.747 115.700 0.108 0.000 2.736 191 S HA 0.327 4.798 4.470 0.001 0.000 0.285 191 S C 0.492 175.134 174.600 0.070 0.000 1.163 191 S CA -0.724 57.520 58.200 0.073 0.000 1.025 191 S CB 1.450 64.681 63.200 0.052 0.000 1.030 191 S HN 0.785 nan 8.310 nan 0.000 0.486 192 D N 2.160 122.589 120.400 0.049 0.000 2.144 192 D HA 0.005 4.646 4.640 0.001 0.000 0.200 192 D C 0.168 176.478 176.300 0.016 0.000 0.978 192 D CA 1.279 55.292 54.000 0.022 0.000 0.833 192 D CB 0.206 41.010 40.800 0.007 0.000 0.961 192 D HN 0.606 nan 8.370 nan 0.000 0.470 193 D N -0.802 119.610 120.400 0.020 0.000 2.408 193 D HA 0.125 4.766 4.640 0.001 0.000 0.261 193 D C -2.047 174.267 176.300 0.023 0.000 1.190 193 D CA -1.992 52.018 54.000 0.018 0.000 0.910 193 D CB 1.578 42.385 40.800 0.012 0.000 1.097 193 D HN -0.067 nan 8.370 nan 0.000 0.522 194 P HA -0.039 nan 4.420 nan 0.000 0.236 194 P C 1.181 178.496 177.300 0.026 0.000 1.172 194 P CA 0.552 63.670 63.100 0.031 0.000 0.759 194 P CB 0.182 31.904 31.700 0.037 0.000 0.843 195 S N -0.432 115.281 115.700 0.022 0.000 2.436 195 S HA 0.128 4.598 4.470 0.001 0.000 0.228 195 S C 1.444 176.054 174.600 0.016 0.000 1.014 195 S CA 0.728 58.939 58.200 0.018 0.000 0.950 195 S CB -0.691 62.518 63.200 0.016 0.000 0.784 195 S HN 0.303 nan 8.310 nan 0.000 0.504 196 K N 2.280 122.689 120.400 0.015 0.000 2.202 196 K HA 0.588 4.909 4.320 0.001 0.000 0.264 196 K C -2.663 173.945 176.600 0.014 0.000 1.010 196 K CA -1.631 54.664 56.287 0.013 0.000 0.940 196 K CB -0.958 31.549 32.500 0.012 0.000 0.983 196 K HN 0.290 nan 8.250 nan 0.000 0.475 197 P HA 0.084 nan 4.420 nan 0.000 0.272 197 P C -0.430 176.875 177.300 0.010 0.000 1.230 197 P CA -0.519 62.587 63.100 0.010 0.000 0.788 197 P CB 0.501 32.205 31.700 0.007 0.000 0.949 198 Q N 1.426 121.231 119.800 0.009 0.000 2.315 198 Q HA -0.039 4.302 4.340 0.001 0.000 0.289 198 Q C -0.062 175.939 176.000 0.001 0.000 1.044 198 Q CA -0.094 55.713 55.803 0.006 0.000 0.920 198 Q CB 0.214 28.954 28.738 0.003 0.000 1.214 198 Q HN 0.333 nan 8.270 nan 0.000 0.392 199 D N 5.503 125.902 120.400 -0.001 0.000 2.382 199 D HA 0.025 4.665 4.640 0.001 0.000 0.259 199 D C -1.685 174.609 176.300 -0.009 0.000 1.224 199 D CA -1.790 52.208 54.000 -0.003 0.000 0.894 199 D CB 1.199 41.997 40.800 -0.003 0.000 1.127 199 D HN 0.440 nan 8.370 nan 0.000 0.487 200 P HA -0.029 nan 4.420 nan 0.000 0.239 200 P C 0.338 177.629 177.300 -0.015 0.000 1.184 200 P CA 0.377 63.470 63.100 -0.012 0.000 0.760 200 P CB 0.436 32.131 31.700 -0.009 0.000 0.884 201 N N -0.768 117.924 118.700 -0.013 0.000 2.254 201 N HA 0.045 4.785 4.740 0.001 0.000 0.190 201 N C 0.193 175.692 175.510 -0.017 0.000 1.107 201 N CA 0.051 53.093 53.050 -0.014 0.000 0.869 201 N CB 0.712 39.193 38.487 -0.010 0.000 0.983 201 N HN 0.068 nan 8.380 nan 0.000 0.487 202 V N 1.557 121.459 119.914 -0.019 0.000 2.481 202 V HA 0.143 4.263 4.120 0.001 0.000 0.286 202 V C -0.780 175.291 176.094 -0.037 0.000 1.042 202 V CA -0.628 61.657 62.300 -0.024 0.000 0.928 202 V CB 1.407 33.219 31.823 -0.018 0.000 0.986 202 V HN 0.010 nan 8.190 nan 0.000 0.462 203 D N 8.294 128.668 120.400 -0.044 0.000 2.339 203 D HA 0.253 4.894 4.640 0.001 0.000 0.256 203 D C -1.662 174.587 176.300 -0.084 0.000 1.214 203 D CA -1.042 52.920 54.000 -0.064 0.000 0.877 203 D CB 1.548 42.312 40.800 -0.060 0.000 1.111 203 D HN 0.364 nan 8.370 nan 0.000 0.478 204 P HA -0.215 nan 4.420 nan 0.000 0.216 204 P C 1.083 178.273 177.300 -0.182 0.000 1.150 204 P CA 1.081 64.098 63.100 -0.138 0.000 0.843 204 P CB 0.224 31.818 31.700 -0.177 0.000 0.787 205 A N -0.296 122.392 122.820 -0.221 0.000 1.978 205 A HA -0.210 4.111 4.320 0.001 0.000 0.220 205 A C 2.155 179.662 177.584 -0.127 0.000 1.170 205 A CA 2.378 54.280 52.037 -0.226 0.000 0.636 205 A CB -2.004 16.873 19.000 -0.205 0.000 0.810 205 A HN 0.373 nan 8.150 nan 0.000 0.448 206 T N -3.590 110.910 114.554 -0.090 0.000 3.113 206 T HA -0.006 4.345 4.350 0.001 0.000 0.263 206 T C 1.140 175.820 174.700 -0.033 0.000 1.143 206 T CA 1.194 63.263 62.100 -0.052 0.000 1.090 206 T CB -0.056 68.790 68.868 -0.037 0.000 0.922 206 T HN 0.404 nan 8.240 nan 0.000 0.521 207 Q N 0.169 119.944 119.800 -0.042 0.000 2.171 207 Q HA 0.370 4.711 4.340 0.001 0.000 0.218 207 Q C -0.035 175.958 176.000 -0.013 0.000 0.822 207 Q CA -0.233 55.562 55.803 -0.014 0.000 0.987 207 Q CB 0.619 29.352 28.738 -0.009 0.000 1.144 207 Q HN 0.484 nan 8.270 nan 0.000 0.494 208 I N 1.325 121.880 120.570 -0.025 0.000 2.519 208 I HA 0.436 4.606 4.170 0.001 0.000 0.287 208 I C 0.261 176.355 176.117 -0.038 0.000 1.047 208 I CA -0.539 60.766 61.300 0.009 0.000 1.381 208 I CB 0.711 38.744 38.000 0.056 0.000 1.417 208 I HN -0.101 nan 8.210 nan 0.000 0.540 209 A N 6.202 128.977 122.820 -0.075 0.000 2.449 209 A HA 0.751 5.071 4.320 0.001 0.000 0.302 209 A C -1.121 176.355 177.584 -0.179 0.000 1.048 209 A CA -0.512 51.408 52.037 -0.195 0.000 0.708 209 A CB 1.738 20.498 19.000 -0.401 0.000 1.274 209 A HN 0.361 nan 8.150 nan 0.000 0.410 210 V N 2.655 122.447 119.914 -0.204 0.000 2.384 210 V HA 0.454 4.575 4.120 0.001 0.000 0.287 210 V C -0.513 175.425 176.094 -0.261 0.000 1.020 210 V CA -0.208 61.983 62.300 -0.182 0.000 0.850 210 V CB 1.120 32.868 31.823 -0.125 0.000 0.987 210 V HN 0.729 nan 8.190 nan 0.000 0.436 211 L N 5.515 126.588 121.223 -0.250 0.000 2.313 211 L HA 0.519 4.860 4.340 0.001 0.000 0.283 211 L C -0.804 175.952 176.870 -0.189 0.000 1.013 211 L CA -0.729 53.964 54.840 -0.245 0.000 0.816 211 L CB 1.753 43.677 42.059 -0.226 0.000 1.236 211 L HN 0.369 nan 8.230 nan 0.000 0.419 212 L N 4.432 125.521 121.223 -0.223 0.000 2.305 212 L HA 0.453 4.794 4.340 0.001 0.000 0.281 212 L C -0.182 176.632 176.870 -0.094 0.000 1.085 212 L CA -0.023 54.658 54.840 -0.266 0.000 0.813 212 L CB 1.509 43.194 42.059 -0.624 0.000 1.157 212 L HN 0.216 nan 8.230 nan 0.000 0.436 213 V N 2.520 122.433 119.914 -0.002 0.000 2.482 213 V HA 0.573 4.694 4.120 0.001 0.000 0.295 213 V C 0.174 176.366 176.094 0.163 0.000 1.026 213 V CA -0.636 61.751 62.300 0.145 0.000 0.856 213 V CB 1.961 33.900 31.823 0.194 0.000 1.001 213 V HN 0.928 nan 8.190 nan 0.000 0.424 214 T N 1.770 116.452 114.554 0.213 0.000 2.889 214 T HA 0.473 4.824 4.350 0.001 0.000 0.278 214 T C 1.067 175.857 174.700 0.149 0.000 0.995 214 T CA -0.640 61.585 62.100 0.209 0.000 0.966 214 T CB 1.505 70.535 68.868 0.269 0.000 1.237 214 T HN 0.407 nan 8.240 nan 0.000 0.591 215 R N 0.001 120.575 120.500 0.123 0.000 2.120 215 R HA -0.065 4.276 4.340 0.001 0.000 0.234 215 R C 2.460 178.806 176.300 0.076 0.000 1.123 215 R CA 1.562 57.708 56.100 0.078 0.000 0.975 215 R CB -0.300 30.050 30.300 0.083 0.000 0.866 215 R HN 0.850 nan 8.270 nan 0.000 0.446 216 E N -0.006 120.251 120.200 0.094 0.000 2.038 216 E HA -0.181 4.169 4.350 0.001 0.000 0.195 216 E C 1.425 178.079 176.600 0.089 0.000 1.000 216 E CA 2.010 58.460 56.400 0.083 0.000 0.803 216 E CB 0.101 29.852 29.700 0.086 0.000 0.750 216 E HN 0.234 nan 8.360 nan 0.000 0.448 217 T N 1.064 115.699 114.554 0.135 0.000 2.720 217 T HA -0.174 4.177 4.350 0.001 0.000 0.268 217 T C 1.909 176.694 174.700 0.142 0.000 1.037 217 T CA 1.542 63.726 62.100 0.140 0.000 1.144 217 T CB -0.258 68.766 68.868 0.260 0.000 0.864 217 T HN 0.188 nan 8.240 nan 0.000 0.444 218 I N 1.378 122.084 120.570 0.226 0.000 2.252 218 I HA -0.119 4.051 4.170 0.001 0.000 0.245 218 I C 2.934 179.111 176.117 0.100 0.000 1.102 218 I CA 1.051 62.479 61.300 0.212 0.000 1.385 218 I CB -0.463 37.439 38.000 -0.163 0.000 1.064 218 I HN 0.193 nan 8.210 nan 0.000 0.414 219 A N 0.731 123.586 122.820 0.058 0.000 2.019 219 A HA -0.171 4.150 4.320 0.001 0.000 0.219 219 A C 1.856 179.456 177.584 0.027 0.000 1.164 219 A CA 1.659 53.722 52.037 0.043 0.000 0.644 219 A CB -0.544 18.480 19.000 0.040 0.000 0.805 219 A HN 0.413 nan 8.150 nan 0.000 0.449 220 N N 0.493 119.198 118.700 0.009 0.000 2.461 220 N HA 0.020 4.761 4.740 0.001 0.000 0.188 220 N C -0.131 175.342 175.510 -0.061 0.000 1.134 220 N CA 0.195 53.231 53.050 -0.023 0.000 0.878 220 N CB -0.108 38.364 38.487 -0.025 0.000 0.972 220 N HN 0.464 nan 8.380 nan 0.000 0.456 221 N N 0.891 119.554 118.700 -0.061 0.000 2.443 221 N HA 0.168 4.908 4.740 0.001 0.000 0.293 221 N C -0.219 175.311 175.510 0.033 0.000 1.159 221 N CA -0.404 52.603 53.050 -0.072 0.000 0.904 221 N CB 1.766 40.134 38.487 -0.198 0.000 1.214 221 N HN -0.073 nan 8.380 nan 0.000 0.513 222 K N 1.342 121.770 120.400 0.046 0.000 2.518 222 K HA -0.053 4.268 4.320 0.001 0.000 0.276 222 K C 1.119 177.795 176.600 0.126 0.000 0.974 222 K CA 0.339 56.669 56.287 0.073 0.000 0.986 222 K CB 1.042 33.584 32.500 0.070 0.000 0.901 222 K HN 0.427 nan 8.250 nan 0.000 0.497 223 K N 1.683 122.146 120.400 0.104 0.000 2.063 223 K HA -0.196 4.124 4.320 0.001 0.000 0.208 223 K C 1.487 178.161 176.600 0.124 0.000 1.048 223 K CA 2.009 58.368 56.287 0.119 0.000 0.928 223 K CB -0.089 32.462 32.500 0.085 0.000 0.713 223 K HN 0.720 nan 8.250 nan 0.000 0.442 224 D N 0.331 120.787 120.400 0.095 0.000 2.351 224 D HA -0.145 4.495 4.640 0.001 0.000 0.216 224 D C 1.204 177.569 176.300 0.108 0.000 0.968 224 D CA 1.061 55.106 54.000 0.075 0.000 0.899 224 D CB 0.023 40.856 40.800 0.055 0.000 0.907 224 D HN 0.169 nan 8.370 nan 0.000 0.514 225 A N -1.085 121.853 122.820 0.196 0.000 2.238 225 A HA 0.117 4.438 4.320 0.001 0.000 0.210 225 A C 0.096 177.905 177.584 0.375 0.000 1.179 225 A CA -0.176 52.043 52.037 0.303 0.000 0.827 225 A CB -0.265 18.963 19.000 0.380 0.000 0.856 225 A HN 0.328 nan 8.150 nan 0.000 0.488 226 Y N 0.306 120.649 120.300 0.073 0.000 2.373 226 Y HA 0.507 5.057 4.550 0.001 0.000 0.327 226 Y C -0.867 174.904 175.900 -0.216 0.000 1.036 226 Y CA -0.565 57.410 58.100 -0.209 0.000 1.265 226 Y CB 0.824 39.194 38.460 -0.151 0.000 1.108 226 Y HN 0.229 nan 8.280 nan 0.000 0.471 227 Q N 6.045 125.563 119.800 -0.470 0.000 2.337 227 Q HA 0.480 4.821 4.340 0.001 0.000 0.270 227 Q C -1.129 174.516 176.000 -0.592 0.000 1.043 227 Q CA -1.127 54.444 55.803 -0.386 0.000 0.794 227 Q CB 2.423 31.006 28.738 -0.259 0.000 1.281 227 Q HN 0.539 nan 8.270 nan 0.000 0.446 228 I N 4.223 124.474 120.570 -0.532 0.000 2.308 228 I HA 0.019 4.189 4.170 0.001 0.000 0.293 228 I C 0.945 176.785 176.117 -0.462 0.000 1.078 228 I CA 0.377 61.304 61.300 -0.621 0.000 1.292 228 I CB 0.201 37.659 38.000 -0.904 0.000 1.423 228 I HN 0.748 nan 8.210 nan 0.000 0.493 229 L N 5.283 126.207 121.223 -0.499 0.000 2.418 229 L HA 0.249 4.590 4.340 0.001 0.000 0.218 229 L C 1.062 177.785 176.870 -0.244 0.000 1.125 229 L CA 0.232 54.826 54.840 -0.410 0.000 0.835 229 L CB -0.094 41.566 42.059 -0.666 0.000 0.953 229 L HN 0.811 nan 8.230 nan 0.000 0.454 230 G N -0.221 108.448 108.800 -0.220 0.000 2.338 230 G HA2 0.334 4.295 3.960 0.001 0.000 0.295 230 G HA3 0.334 4.295 3.960 0.001 0.000 0.295 230 G C -1.899 172.941 174.900 -0.100 0.000 1.461 230 G CA -0.508 44.533 45.100 -0.099 0.000 0.817 230 G HN -0.125 nan 8.290 nan 0.000 0.556 231 E N 0.626 120.801 120.200 -0.042 0.000 2.373 231 E HA 0.602 4.953 4.350 0.001 0.000 0.251 231 E C -2.506 174.073 176.600 -0.035 0.000 0.923 231 E CA -1.509 54.879 56.400 -0.020 0.000 0.798 231 E CB 1.661 31.423 29.700 0.103 0.000 1.303 231 E HN 0.309 nan 8.360 nan 0.000 0.412 232 P HA 0.007 nan 4.420 nan 0.000 0.264 232 P C -0.782 176.534 177.300 0.027 0.000 1.183 232 P CA 0.162 63.220 63.100 -0.070 0.000 0.763 232 P CB 0.542 32.157 31.700 -0.142 0.000 0.807 233 E N 3.203 123.427 120.200 0.039 0.000 2.052 233 E HA 0.189 4.540 4.350 0.001 0.000 0.283 233 E C -0.058 176.589 176.600 0.078 0.000 1.071 233 E CA -0.174 56.259 56.400 0.055 0.000 0.851 233 E CB 0.411 30.136 29.700 0.041 0.000 1.066 233 E HN 0.397 nan 8.360 nan 0.000 0.396 234 L N 1.449 122.724 121.223 0.087 0.000 2.357 234 L HA 0.288 4.628 4.340 0.001 0.000 0.273 234 L C 1.627 178.528 176.870 0.051 0.000 1.080 234 L CA -0.509 54.390 54.840 0.098 0.000 0.803 234 L CB 1.078 43.210 42.059 0.122 0.000 1.174 234 L HN 0.500 nan 8.230 nan 0.000 0.443 235 A N 2.580 125.420 122.820 0.034 0.000 1.865 235 A HA 0.079 4.399 4.320 0.001 0.000 0.217 235 A C 1.013 178.580 177.584 -0.028 0.000 1.191 235 A CA 1.732 53.768 52.037 -0.002 0.000 0.623 235 A CB -0.539 18.450 19.000 -0.018 0.000 0.826 235 A HN 0.851 nan 8.150 nan 0.000 0.444 236 G N -4.833 103.945 108.800 -0.037 0.000 3.015 236 G HA2 0.480 4.441 3.960 0.001 0.000 0.281 236 G HA3 0.480 4.441 3.960 0.001 0.000 0.281 236 G C -0.567 174.317 174.900 -0.026 0.000 1.386 236 G CA -0.095 44.941 45.100 -0.106 0.000 0.959 236 G HN 0.470 nan 8.290 nan 0.000 0.522 237 H N -0.747 118.290 119.070 -0.056 0.000 2.677 237 H HA -0.166 4.391 4.556 0.001 0.000 0.321 237 H C 1.514 176.821 175.328 -0.035 0.000 1.171 237 H CA 1.035 57.067 56.048 -0.027 0.000 1.139 237 H CB -1.304 28.466 29.762 0.014 0.000 1.515 237 H HN 0.686 nan 8.280 nan 0.000 0.423 238 I N -1.946 118.612 120.570 -0.020 0.000 3.444 238 I HA -0.040 4.130 4.170 0.001 0.000 0.287 238 I C 1.762 177.856 176.117 -0.038 0.000 1.302 238 I CA 1.414 62.703 61.300 -0.018 0.000 1.368 238 I CB 0.093 38.079 38.000 -0.023 0.000 1.048 238 I HN 0.255 nan 8.210 nan 0.000 0.487 239 T N -2.915 111.588 114.554 -0.084 0.000 3.134 239 T HA 0.171 4.522 4.350 0.001 0.000 0.260 239 T C 0.667 175.464 174.700 0.162 0.000 1.027 239 T CA -0.196 61.882 62.100 -0.036 0.000 0.913 239 T CB -0.255 68.439 68.868 -0.290 0.000 1.046 239 T HN 0.277 nan 8.240 nan 0.000 0.553 240 T N 1.409 116.014 114.554 0.085 0.000 2.902 240 T HA 0.580 4.931 4.350 0.001 0.000 0.280 240 T C -0.599 173.965 174.700 -0.226 0.000 0.992 240 T CA -0.425 61.657 62.100 -0.030 0.000 1.015 240 T CB 1.370 70.246 68.868 0.013 0.000 1.044 240 T HN 0.319 nan 8.240 nan 0.000 0.520 241 S N 0.432 115.764 115.700 -0.614 0.000 2.502 241 S HA 0.704 5.175 4.470 0.001 0.000 0.304 241 S C -0.225 174.194 174.600 -0.303 0.000 1.097 241 S CA -0.295 57.608 58.200 -0.494 0.000 1.045 241 S CB 1.020 63.734 63.200 -0.810 0.000 1.019 241 S HN 1.019 nan 8.310 nan 0.000 0.481 242 G N 5.050 113.774 108.800 -0.127 0.000 4.379 242 G HA2 0.372 4.333 3.960 0.001 0.000 0.243 242 G HA3 0.372 4.333 3.960 0.001 0.000 0.243 242 G C -3.101 171.746 174.900 -0.089 0.000 1.009 242 G CA -0.816 44.253 45.100 -0.052 0.000 0.646 242 G HN 0.555 nan 8.290 nan 0.000 0.475 243 P HA 0.121 nan 4.420 nan 0.000 0.277 243 P C -0.776 176.400 177.300 -0.207 0.000 1.271 243 P CA -0.300 62.688 63.100 -0.186 0.000 0.795 243 P CB 1.103 32.641 31.700 -0.269 0.000 1.101 244 H N -0.408 118.447 119.070 -0.358 0.000 2.652 244 H HA 0.342 4.898 4.556 0.001 0.000 0.298 244 H C -0.462 174.630 175.328 -0.394 0.000 1.076 244 H CA -0.428 55.405 56.048 -0.359 0.000 1.360 244 H CB 0.393 29.956 29.762 -0.331 0.000 1.421 244 H HN 0.349 nan 8.280 nan 0.000 0.464 245 T N 3.675 118.060 114.554 -0.282 0.000 2.841 245 T HA 0.314 4.664 4.350 0.001 0.000 0.283 245 T C -0.637 173.730 174.700 -0.556 0.000 1.000 245 T CA -1.103 60.641 62.100 -0.593 0.000 0.977 245 T CB 1.668 70.041 68.868 -0.825 0.000 0.979 245 T HN 0.696 nan 8.240 nan 0.000 0.446 246 R N 3.200 123.314 120.500 -0.644 0.000 2.338 246 R HA 0.541 4.882 4.340 0.001 0.000 0.317 246 R C -1.379 174.619 176.300 -0.504 0.000 0.968 246 R CA -0.763 55.082 56.100 -0.425 0.000 0.849 246 R CB 0.615 30.732 30.300 -0.304 0.000 1.128 246 R HN 0.622 nan 8.270 nan 0.000 0.448 247 F N 2.273 122.134 119.950 -0.148 0.000 2.405 247 F HA 0.302 4.830 4.527 0.001 0.000 0.355 247 F C 0.230 176.057 175.800 0.045 0.000 1.121 247 F CA -0.270 57.703 58.000 -0.045 0.000 1.112 247 F CB 2.228 41.206 39.000 -0.038 0.000 1.126 247 F HN 0.297 nan 8.300 nan 0.000 0.481 248 T N 3.721 118.435 114.554 0.267 0.000 2.833 248 T HA 0.212 4.563 4.350 0.001 0.000 0.297 248 T C -0.390 174.460 174.700 0.250 0.000 1.015 248 T CA -0.739 61.481 62.100 0.201 0.000 0.963 248 T CB 0.963 69.900 68.868 0.116 0.000 0.955 248 T HN 0.499 nan 8.240 nan 0.000 0.449 249 E N 1.156 121.480 120.200 0.208 0.000 2.269 249 E HA -0.214 4.136 4.350 0.001 0.000 0.223 249 E C -0.538 176.222 176.600 0.267 0.000 1.244 249 E CA 0.385 56.896 56.400 0.185 0.000 0.713 249 E CB -1.236 28.573 29.700 0.181 0.000 1.178 249 E HN 0.709 nan 8.360 nan 0.000 0.370 250 F N 1.810 121.861 119.950 0.169 0.000 2.444 250 F HA 0.117 4.644 4.527 0.001 0.000 0.360 250 F C 1.058 176.934 175.800 0.126 0.000 1.106 250 F CA -0.340 57.805 58.000 0.243 0.000 1.170 250 F CB 0.445 39.701 39.000 0.425 0.000 1.113 250 F HN -0.012 nan 8.300 nan 0.000 0.521 251 H N 5.639 124.518 119.070 -0.319 0.000 2.580 251 H HA 0.423 4.980 4.556 0.001 0.000 0.322 251 H C -0.669 174.551 175.328 -0.179 0.000 1.082 251 H CA -0.392 55.554 56.048 -0.170 0.000 1.383 251 H CB 1.476 31.157 29.762 -0.133 0.000 1.450 251 H HN 0.322 nan 8.280 nan 0.000 0.505 252 V N 6.126 126.104 119.914 0.106 0.000 2.577 252 V HA 0.192 4.312 4.120 0.001 0.000 0.303 252 V C -2.180 174.042 176.094 0.214 0.000 1.042 252 V CA -2.011 60.383 62.300 0.157 0.000 0.872 252 V CB 2.010 33.950 31.823 0.196 0.000 0.998 252 V HN 0.669 nan 8.190 nan 0.000 0.423 253 P HA 0.022 nan 4.420 nan 0.000 0.266 253 P C 0.413 177.879 177.300 0.276 0.000 1.195 253 P CA 0.266 63.489 63.100 0.204 0.000 0.768 253 P CB 0.567 32.363 31.700 0.160 0.000 0.838 254 H N 2.186 121.395 119.070 0.231 0.000 2.518 254 H HA -0.147 4.410 4.556 0.001 0.000 0.289 254 H C 1.188 176.647 175.328 0.219 0.000 1.051 254 H CA 1.811 58.050 56.048 0.318 0.000 1.280 254 H CB 0.045 29.943 29.762 0.227 0.000 1.380 254 H HN 0.369 nan 8.280 nan 0.000 0.566 255 E N -0.179 120.100 120.200 0.132 0.000 2.208 255 E HA -0.066 4.284 4.350 0.001 0.000 0.193 255 E C 1.401 178.039 176.600 0.064 0.000 0.988 255 E CA 0.832 57.280 56.400 0.080 0.000 0.828 255 E CB -0.053 29.730 29.700 0.138 0.000 0.763 255 E HN 0.631 nan 8.360 nan 0.000 0.478 256 N N 0.196 118.938 118.700 0.070 0.000 2.461 256 N HA -0.019 4.721 4.740 0.001 0.000 0.188 256 N C -0.165 175.251 175.510 -0.157 0.000 1.134 256 N CA -0.292 52.755 53.050 -0.005 0.000 0.878 256 N CB 0.168 38.683 38.487 0.046 0.000 0.972 256 N HN 0.081 nan 8.380 nan 0.000 0.456 257 L N 1.990 123.092 121.223 -0.201 0.000 2.477 257 L HA 0.002 4.342 4.340 0.001 0.000 0.272 257 L C 1.096 177.821 176.870 -0.241 0.000 1.157 257 L CA 0.209 54.861 54.840 -0.314 0.000 0.889 257 L CB 0.670 42.480 42.059 -0.416 0.000 1.158 257 L HN -0.003 nan 8.230 nan 0.000 0.473 258 L N 6.311 127.392 121.223 -0.237 0.000 2.056 258 L HA 0.032 4.372 4.340 0.001 0.000 0.207 258 L C 0.775 177.566 176.870 -0.132 0.000 1.078 258 L CA 1.655 56.386 54.840 -0.183 0.000 0.749 258 L CB -0.095 41.854 42.059 -0.183 0.000 0.901 258 L HN 0.950 nan 8.230 nan 0.000 0.433 259 C N -5.508 113.711 119.300 -0.136 0.000 3.272 259 C HA 0.473 4.933 4.460 0.001 0.000 0.363 259 C C 0.200 175.143 174.990 -0.078 0.000 1.514 259 C CA -0.735 58.230 59.018 -0.089 0.000 1.185 259 C CB 0.507 28.203 27.740 -0.074 0.000 1.716 259 C HN 0.156 nan 8.230 nan 0.000 0.440 260 T N 3.332 117.866 114.554 -0.033 0.000 2.831 260 T HA 0.348 4.699 4.350 0.001 0.000 0.291 260 T C -2.332 172.353 174.700 -0.026 0.000 0.981 260 T CA 0.509 62.609 62.100 -0.000 0.000 1.174 260 T CB -0.322 68.555 68.868 0.015 0.000 0.929 260 T HN 0.678 nan 8.240 nan 0.000 0.532 261 P HA 0.381 nan 4.420 nan 0.000 0.268 261 P C 0.810 178.099 177.300 -0.018 0.000 1.208 261 P CA 0.654 63.726 63.100 -0.046 0.000 0.777 261 P CB 0.323 32.008 31.700 -0.025 0.000 0.875 262 G N 0.057 108.840 108.800 -0.029 0.000 2.378 262 G HA2 -0.189 3.771 3.960 0.001 0.000 0.198 262 G HA3 -0.189 3.771 3.960 0.001 0.000 0.198 262 G C 0.537 175.412 174.900 -0.042 0.000 1.223 262 G CA -0.290 44.792 45.100 -0.030 0.000 1.088 262 G HN 0.405 nan 8.290 nan 0.000 0.530 263 L N -0.121 121.075 121.223 -0.045 0.000 2.187 263 L HA -0.078 4.263 4.340 0.001 0.000 0.213 263 L C 2.928 179.765 176.870 -0.055 0.000 1.100 263 L CA 1.965 56.773 54.840 -0.053 0.000 0.765 263 L CB -0.573 41.457 42.059 -0.049 0.000 0.904 263 L HN 0.444 nan 8.230 nan 0.000 0.437 264 K N 0.615 120.984 120.400 -0.050 0.000 2.057 264 K HA -0.078 4.243 4.320 0.001 0.000 0.207 264 K C 2.223 178.788 176.600 -0.059 0.000 1.049 264 K CA 1.532 57.783 56.287 -0.060 0.000 0.931 264 K CB -0.502 31.968 32.500 -0.050 0.000 0.714 264 K HN 0.269 nan 8.250 nan 0.000 0.440 265 A N 0.378 123.171 122.820 -0.045 0.000 1.897 265 A HA -0.154 4.167 4.320 0.001 0.000 0.215 265 A C 2.158 179.752 177.584 0.017 0.000 1.181 265 A CA 1.207 53.225 52.037 -0.032 0.000 0.620 265 A CB -0.445 18.529 19.000 -0.043 0.000 0.821 265 A HN 0.241 nan 8.150 nan 0.000 0.443 266 Q N 0.121 119.932 119.800 0.019 0.000 2.124 266 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 266 Q C 2.065 178.096 176.000 0.051 0.000 0.977 266 Q CA 1.867 57.710 55.803 0.067 0.000 0.850 266 Q CB -0.793 27.914 28.738 -0.053 0.000 0.901 266 Q HN 0.575 nan 8.270 nan 0.000 0.429 267 G N 0.880 109.660 108.800 -0.034 0.000 2.440 267 G HA2 -0.218 3.742 3.960 0.001 0.000 0.218 267 G HA3 -0.218 3.742 3.960 0.001 0.000 0.218 267 G C 1.572 176.392 174.900 -0.134 0.000 1.154 267 G CA 0.699 45.730 45.100 -0.115 0.000 0.767 267 G HN 0.356 nan 8.290 nan 0.000 0.552 268 L N 0.041 121.215 121.223 -0.082 0.000 2.109 268 L HA -0.037 4.303 4.340 0.001 0.000 0.207 268 L C 2.973 179.833 176.870 -0.018 0.000 1.086 268 L CA 0.312 55.103 54.840 -0.081 0.000 0.760 268 L CB -0.346 41.669 42.059 -0.072 0.000 0.910 268 L HN 0.099 nan 8.230 nan 0.000 0.437 269 V N -0.117 119.841 119.914 0.072 0.000 2.307 269 V HA -0.281 3.840 4.120 0.001 0.000 0.245 269 V C 2.446 178.687 176.094 0.245 0.000 1.045 269 V CA 1.906 64.311 62.300 0.175 0.000 1.024 269 V CB -0.411 31.575 31.823 0.272 0.000 0.651 269 V HN 0.487 nan 8.190 nan 0.000 0.449 270 E N -0.015 120.311 120.200 0.210 0.000 2.118 270 E HA -0.241 4.110 4.350 0.001 0.000 0.195 270 E C 2.160 178.913 176.600 0.255 0.000 0.992 270 E CA 1.980 58.523 56.400 0.238 0.000 0.804 270 E CB -0.077 29.746 29.700 0.205 0.000 0.741 270 E HN 0.652 nan 8.360 nan 0.000 0.458 271 T N 0.338 114.925 114.554 0.054 0.000 2.812 271 T HA -0.044 4.307 4.350 0.001 0.000 0.264 271 T C 1.878 176.636 174.700 0.098 0.000 1.042 271 T CA 1.096 63.200 62.100 0.007 0.000 1.140 271 T CB -0.244 68.407 68.868 -0.361 0.000 0.870 271 T HN 0.317 nan 8.240 nan 0.000 0.445 272 A N 0.826 123.647 122.820 0.002 0.000 1.902 272 A HA 0.014 4.334 4.320 0.001 0.000 0.217 272 A C 1.930 179.429 177.584 -0.142 0.000 1.181 272 A CA 1.281 53.252 52.037 -0.110 0.000 0.623 272 A CB -0.981 17.888 19.000 -0.218 0.000 0.818 272 A HN 0.502 nan 8.150 nan 0.000 0.443 273 F N -0.398 119.530 119.950 -0.037 0.000 2.558 273 F HA 0.106 4.633 4.527 0.001 0.000 0.298 273 F C 2.547 178.344 175.800 -0.006 0.000 1.119 273 F CA 0.580 58.539 58.000 -0.069 0.000 1.451 273 F CB 0.077 38.998 39.000 -0.131 0.000 1.091 273 F HN 0.274 nan 8.300 nan 0.000 0.563 274 A N -0.118 122.850 122.820 0.246 0.000 1.929 274 A HA -0.116 4.205 4.320 0.001 0.000 0.216 274 A C 2.240 179.894 177.584 0.116 0.000 1.176 274 A CA 1.033 53.190 52.037 0.200 0.000 0.628 274 A CB -0.381 18.819 19.000 0.334 0.000 0.816 274 A HN 0.158 nan 8.150 nan 0.000 0.444 275 M N 0.767 120.434 119.600 0.111 0.000 2.067 275 M HA -0.135 4.346 4.480 0.001 0.000 0.260 275 M C 2.556 178.853 176.300 -0.005 0.000 1.069 275 M CA 2.076 57.406 55.300 0.050 0.000 1.117 275 M CB -1.438 31.178 32.600 0.026 0.000 1.334 275 M HN 0.640 nan 8.290 nan 0.000 0.407 276 S N 0.933 116.600 115.700 -0.056 0.000 2.382 276 S HA -0.057 4.413 4.470 0.001 0.000 0.228 276 S C 2.157 176.720 174.600 -0.061 0.000 1.027 276 S CA 1.159 59.299 58.200 -0.100 0.000 0.991 276 S CB -0.789 62.284 63.200 -0.212 0.000 0.823 276 S HN 0.433 nan 8.310 nan 0.000 0.469 277 A N 2.367 125.182 122.820 -0.009 0.000 1.892 277 A HA 0.124 4.444 4.320 0.001 0.000 0.218 277 A C 2.573 180.161 177.584 0.006 0.000 1.188 277 A CA 2.153 54.194 52.037 0.007 0.000 0.631 277 A CB -1.559 17.462 19.000 0.035 0.000 0.822 277 A HN 0.927 nan 8.150 nan 0.000 0.447 278 A N -0.804 122.023 122.820 0.012 0.000 1.898 278 A HA 0.077 4.397 4.320 0.001 0.000 0.216 278 A C 2.131 179.728 177.584 0.021 0.000 1.181 278 A CA 1.421 53.472 52.037 0.024 0.000 0.620 278 A CB -0.477 18.540 19.000 0.028 0.000 0.819 278 A HN 0.458 nan 8.150 nan 0.000 0.442 279 L N -0.875 120.348 121.223 -0.000 0.000 2.341 279 L HA -0.036 4.304 4.340 0.001 0.000 0.214 279 L C 2.317 179.155 176.870 -0.054 0.000 1.115 279 L CA 0.209 55.044 54.840 -0.007 0.000 0.820 279 L CB -0.172 41.880 42.059 -0.011 0.000 0.944 279 L HN 0.212 nan 8.230 nan 0.000 0.452 280 V N 0.446 120.317 119.914 -0.073 0.000 2.469 280 V HA -0.236 3.885 4.120 0.001 0.000 0.251 280 V C 2.571 178.570 176.094 -0.159 0.000 1.064 280 V CA 1.946 64.182 62.300 -0.106 0.000 1.066 280 V CB -0.928 30.875 31.823 -0.034 0.000 0.667 280 V HN 0.594 nan 8.190 nan 0.000 0.461 281 G N -0.222 108.534 108.800 -0.073 0.000 2.505 281 G HA2 -0.331 3.630 3.960 0.001 0.000 0.220 281 G HA3 -0.331 3.630 3.960 0.001 0.000 0.220 281 G C 1.715 176.559 174.900 -0.093 0.000 1.145 281 G CA 1.182 46.246 45.100 -0.059 0.000 0.761 281 G HN 0.652 nan 8.290 nan 0.000 0.571 282 A N 0.062 122.842 122.820 -0.066 0.000 1.968 282 A HA 0.183 4.503 4.320 0.001 0.000 0.217 282 A C 2.452 179.948 177.584 -0.146 0.000 1.169 282 A CA 1.607 53.627 52.037 -0.028 0.000 0.638 282 A CB -0.259 18.778 19.000 0.063 0.000 0.812 282 A HN 0.411 nan 8.150 nan 0.000 0.446 283 M N -0.542 118.825 119.600 -0.388 0.000 2.099 283 M HA -0.089 4.391 4.480 0.001 0.000 0.262 283 M C 2.545 178.421 176.300 -0.706 0.000 1.067 283 M CA 1.465 56.281 55.300 -0.806 0.000 1.124 283 M CB -0.372 31.476 32.600 -1.253 0.000 1.353 283 M HN 0.432 nan 8.290 nan 0.000 0.410 284 A N 0.571 122.916 122.820 -0.792 0.000 1.933 284 A HA -0.130 4.191 4.320 0.001 0.000 0.218 284 A C 2.088 179.602 177.584 -0.116 0.000 1.175 284 A CA 1.483 53.201 52.037 -0.531 0.000 0.628 284 A CB -0.950 17.858 19.000 -0.319 0.000 0.814 284 A HN 0.456 nan 8.150 nan 0.000 0.444 285 I N -0.321 120.191 120.570 -0.098 0.000 2.179 285 I HA -0.204 3.966 4.170 0.001 0.000 0.242 285 I C 2.739 178.887 176.117 0.051 0.000 1.088 285 I CA 1.120 62.412 61.300 -0.012 0.000 1.357 285 I CB -0.709 37.285 38.000 -0.009 0.000 1.051 285 I HN 0.389 nan 8.210 nan 0.000 0.409 286 G N 0.295 109.141 108.800 0.075 0.000 2.491 286 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 286 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 286 G C 1.650 176.660 174.900 0.184 0.000 1.180 286 G CA 1.623 46.823 45.100 0.166 0.000 0.774 286 G HN 0.287 nan 8.290 nan 0.000 0.562 287 T N 1.705 116.392 114.554 0.220 0.000 2.652 287 T HA -0.045 4.306 4.350 0.001 0.000 0.267 287 T C 2.819 177.622 174.700 0.172 0.000 1.039 287 T CA 1.900 64.146 62.100 0.243 0.000 1.153 287 T CB -0.537 68.579 68.868 0.414 0.000 0.863 287 T HN 0.393 nan 8.240 nan 0.000 0.428 288 A N 1.319 124.234 122.820 0.159 0.000 1.972 288 A HA -0.108 4.213 4.320 0.001 0.000 0.219 288 A C 2.284 179.968 177.584 0.167 0.000 1.169 288 A CA 1.797 53.918 52.037 0.140 0.000 0.635 288 A CB -0.593 18.461 19.000 0.091 0.000 0.810 288 A HN 0.427 nan 8.150 nan 0.000 0.446 289 R N -0.426 120.165 120.500 0.151 0.000 2.081 289 R HA -0.093 4.247 4.340 0.001 0.000 0.235 289 R C 2.298 178.724 176.300 0.209 0.000 1.131 289 R CA 1.351 57.570 56.100 0.199 0.000 0.960 289 R CB -0.382 30.008 30.300 0.149 0.000 0.856 289 R HN 0.449 nan 8.270 nan 0.000 0.436 290 A N 0.721 123.621 122.820 0.133 0.000 1.902 290 A HA -0.127 4.194 4.320 0.001 0.000 0.217 290 A C 2.341 179.934 177.584 0.015 0.000 1.181 290 A CA 1.727 53.798 52.037 0.056 0.000 0.623 290 A CB -0.781 18.232 19.000 0.023 0.000 0.818 290 A HN 0.533 nan 8.150 nan 0.000 0.443 291 A N -0.928 121.938 122.820 0.077 0.000 1.858 291 A HA -0.046 4.275 4.320 0.001 0.000 0.216 291 A C 2.074 179.847 177.584 0.315 0.000 1.190 291 A CA 1.697 53.839 52.037 0.175 0.000 0.617 291 A CB -0.824 18.357 19.000 0.302 0.000 0.827 291 A HN 0.796 nan 8.150 nan 0.000 0.443 292 F N 0.989 121.026 119.950 0.146 0.000 2.095 292 F HA -0.179 4.349 4.527 0.002 0.000 0.298 292 F C 2.118 177.988 175.800 0.116 0.000 1.104 292 F CA 2.321 60.396 58.000 0.125 0.000 1.232 292 F CB -0.408 38.638 39.000 0.077 0.000 0.987 292 F HN 0.375 nan 8.300 nan 0.000 0.475 293 E N -0.223 119.912 120.200 -0.107 0.000 2.106 293 E HA -0.245 4.106 4.350 0.001 0.000 0.192 293 E C 2.150 178.660 176.600 -0.150 0.000 0.984 293 E CA 1.231 57.492 56.400 -0.230 0.000 0.806 293 E CB -0.246 29.445 29.700 -0.014 0.000 0.750 293 E HN 0.616 nan 8.360 nan 0.000 0.458 294 E N 0.600 120.766 120.200 -0.057 0.000 2.077 294 E HA -0.188 4.163 4.350 0.001 0.000 0.193 294 E C 1.966 178.653 176.600 0.144 0.000 0.989 294 E CA 1.057 57.451 56.400 -0.011 0.000 0.800 294 E CB -0.036 29.544 29.700 -0.200 0.000 0.746 294 E HN 0.217 nan 8.360 nan 0.000 0.452 295 A N 0.907 123.862 122.820 0.225 0.000 1.877 295 A HA -0.157 4.163 4.320 0.001 0.000 0.216 295 A C 2.149 179.767 177.584 0.055 0.000 1.186 295 A CA 1.338 53.488 52.037 0.189 0.000 0.620 295 A CB -0.776 18.307 19.000 0.138 0.000 0.822 295 A HN 0.393 nan 8.150 nan 0.000 0.443 296 L N 0.102 121.210 121.223 -0.192 0.000 1.990 296 L HA -0.165 4.176 4.340 0.001 0.000 0.213 296 L C 2.439 179.244 176.870 -0.108 0.000 1.072 296 L CA 2.253 56.945 54.840 -0.248 0.000 0.755 296 L CB -0.636 41.081 42.059 -0.571 0.000 0.889 296 L HN 0.176 nan 8.230 nan 0.000 0.432 297 V N -0.543 119.322 119.914 -0.083 0.000 2.255 297 V HA -0.348 3.773 4.120 0.001 0.000 0.247 297 V C 2.322 178.411 176.094 -0.008 0.000 1.051 297 V CA 2.277 64.549 62.300 -0.047 0.000 1.018 297 V CB -0.968 30.841 31.823 -0.023 0.000 0.641 297 V HN 0.557 nan 8.190 nan 0.000 0.445 298 F N 1.481 121.398 119.950 -0.055 0.000 2.091 298 F HA -0.252 4.275 4.527 0.000 0.000 0.299 298 F C 2.297 178.065 175.800 -0.054 0.000 1.103 298 F CA 1.819 59.802 58.000 -0.028 0.000 1.228 298 F CB -0.549 38.470 39.000 0.032 0.000 0.984 298 F HN 0.077 nan 8.300 nan 0.000 0.477 299 A N -0.249 122.614 122.820 0.071 0.000 2.019 299 A HA -0.183 4.137 4.320 0.001 0.000 0.219 299 A C 2.061 179.555 177.584 -0.150 0.000 1.164 299 A CA 1.719 53.750 52.037 -0.010 0.000 0.644 299 A CB -0.599 18.441 19.000 0.065 0.000 0.805 299 A HN 0.517 nan 8.150 nan 0.000 0.449 300 K N -0.163 120.108 120.400 -0.214 0.000 2.404 300 K HA 0.057 4.377 4.320 0.001 0.000 0.194 300 K C 0.996 177.149 176.600 -0.745 0.000 1.023 300 K CA 0.798 56.879 56.287 -0.343 0.000 1.094 300 K CB 0.245 32.619 32.500 -0.210 0.000 0.841 300 K HN 0.579 nan 8.250 nan 0.000 0.523 301 S N -0.992 114.340 115.700 -0.613 0.000 2.787 301 S HA 0.132 4.603 4.470 0.001 0.000 0.255 301 S C -0.279 174.101 174.600 -0.367 0.000 1.051 301 S CA -0.650 57.200 58.200 -0.584 0.000 1.124 301 S CB 0.521 63.538 63.200 -0.305 0.000 1.104 301 S HN 0.023 nan 8.310 nan 0.000 0.623 302 D N 1.766 121.915 120.400 -0.418 0.000 2.646 302 D HA 0.349 4.990 4.640 0.001 0.000 0.245 302 D C 0.383 176.611 176.300 -0.121 0.000 1.099 302 D CA -0.071 53.706 54.000 -0.371 0.000 0.849 302 D CB 2.545 42.745 40.800 -1.000 0.000 1.448 302 D HN 0.182 nan 8.370 nan 0.000 0.489 303 T N 0.370 114.914 114.554 -0.015 0.000 3.060 303 T HA 0.087 4.438 4.350 0.001 0.000 0.249 303 T C 1.112 175.837 174.700 0.043 0.000 1.079 303 T CA -0.151 61.965 62.100 0.027 0.000 1.013 303 T CB 0.245 69.110 68.868 -0.005 0.000 0.975 303 T HN 0.479 nan 8.240 nan 0.000 0.518 304 R N 0.791 121.301 120.500 0.017 0.000 3.516 304 R HA -0.133 4.208 4.340 0.001 0.000 0.271 304 R C 1.144 177.476 176.300 0.054 0.000 1.098 304 R CA 0.857 56.997 56.100 0.066 0.000 0.732 304 R CB -2.133 28.235 30.300 0.113 0.000 1.152 304 R HN 1.191 nan 8.270 nan 0.000 0.455 305 G N -3.109 105.712 108.800 0.035 0.000 2.136 305 G HA2 -0.193 3.768 3.960 0.001 0.000 0.242 305 G HA3 -0.193 3.768 3.960 0.001 0.000 0.242 305 G C 0.470 175.385 174.900 0.024 0.000 0.989 305 G CA 0.341 45.456 45.100 0.025 0.000 0.682 305 G HN 0.934 nan 8.290 nan 0.000 0.522 306 G N -1.054 107.767 108.800 0.034 0.000 2.887 306 G HA2 0.721 4.681 3.960 0.001 0.000 0.277 306 G HA3 0.721 4.681 3.960 0.001 0.000 0.277 306 G C 1.113 176.020 174.900 0.010 0.000 1.346 306 G CA 0.767 45.893 45.100 0.042 0.000 1.058 306 G HN 1.093 nan 8.290 nan 0.000 0.535 307 S N -1.505 114.197 115.700 0.003 0.000 2.478 307 S HA 0.147 4.617 4.470 0.001 0.000 0.222 307 S C 0.764 175.304 174.600 -0.100 0.000 1.008 307 S CA 0.394 58.569 58.200 -0.042 0.000 0.928 307 S CB -0.233 62.948 63.200 -0.032 0.000 0.781 307 S HN 0.704 nan 8.310 nan 0.000 0.518 308 K N 0.335 120.675 120.400 -0.099 0.000 2.395 308 K HA 0.450 4.771 4.320 0.001 0.000 0.247 308 K C -1.181 175.314 176.600 -0.176 0.000 0.973 308 K CA -0.970 55.198 56.287 -0.198 0.000 0.828 308 K CB 0.654 33.044 32.500 -0.184 0.000 1.272 308 K HN -0.031 nan 8.250 nan 0.000 0.439 309 H N 1.106 120.100 119.070 -0.126 0.000 3.038 309 H HA -0.022 4.535 4.556 0.001 0.000 0.338 309 H C 1.109 176.329 175.328 -0.179 0.000 1.041 309 H CA 0.115 56.081 56.048 -0.136 0.000 1.394 309 H CB 0.593 30.283 29.762 -0.120 0.000 1.357 309 H HN 0.601 nan 8.280 nan 0.000 0.600 310 I N 2.704 123.296 120.570 0.036 0.000 2.454 310 I HA -0.206 3.965 4.170 0.001 0.000 0.254 310 I C 2.531 178.666 176.117 0.029 0.000 1.156 310 I CA 0.736 62.087 61.300 0.085 0.000 1.433 310 I CB -0.238 37.854 38.000 0.154 0.000 1.082 310 I HN 0.629 nan 8.210 nan 0.000 0.432 311 I N 0.361 120.933 120.570 0.003 0.000 2.567 311 I HA -0.264 3.907 4.170 0.001 0.000 0.257 311 I C 1.940 178.038 176.117 -0.032 0.000 1.184 311 I CA 1.293 62.596 61.300 0.006 0.000 1.451 311 I CB -0.158 37.842 38.000 0.000 0.000 1.089 311 I HN 0.219 nan 8.210 nan 0.000 0.441 312 E N -0.042 120.078 120.200 -0.132 0.000 2.347 312 E HA -0.083 4.268 4.350 0.001 0.000 0.196 312 E C 0.280 176.774 176.600 -0.177 0.000 1.008 312 E CA 0.469 56.765 56.400 -0.173 0.000 0.852 312 E CB -0.344 29.212 29.700 -0.241 0.000 0.783 312 E HN 0.563 nan 8.360 nan 0.000 0.505 313 H N 1.586 120.673 119.070 0.028 0.000 2.767 313 H HA 0.113 4.669 4.556 0.001 0.000 0.316 313 H C 1.314 176.657 175.328 0.025 0.000 1.059 313 H CA 0.142 56.204 56.048 0.023 0.000 1.461 313 H CB 0.802 30.578 29.762 0.024 0.000 1.475 313 H HN 0.142 nan 8.280 nan 0.000 0.531 314 Q N 2.032 121.911 119.800 0.132 0.000 2.112 314 Q HA -0.132 4.209 4.340 0.001 0.000 0.206 314 Q C 1.838 177.884 176.000 0.077 0.000 0.987 314 Q CA 1.729 57.581 55.803 0.080 0.000 0.858 314 Q CB 0.134 28.907 28.738 0.059 0.000 0.905 314 Q HN 0.532 nan 8.270 nan 0.000 0.420 315 S N 0.047 115.795 115.700 0.080 0.000 2.402 315 S HA -0.096 4.375 4.470 0.001 0.000 0.229 315 S C 2.089 176.728 174.600 0.066 0.000 1.021 315 S CA 0.950 59.184 58.200 0.056 0.000 0.974 315 S CB -0.062 63.158 63.200 0.033 0.000 0.800 315 S HN 0.152 nan 8.310 nan 0.000 0.484 316 V N 1.908 121.881 119.914 0.098 0.000 2.307 316 V HA -0.135 3.986 4.120 0.001 0.000 0.245 316 V C 2.660 178.808 176.094 0.091 0.000 1.045 316 V CA 1.614 63.974 62.300 0.101 0.000 1.024 316 V CB -1.208 30.701 31.823 0.143 0.000 0.651 316 V HN 0.523 nan 8.190 nan 0.000 0.449 317 A N -0.085 122.787 122.820 0.087 0.000 1.940 317 A HA -0.269 4.051 4.320 0.001 0.000 0.219 317 A C 1.972 179.602 177.584 0.076 0.000 1.176 317 A CA 2.083 54.167 52.037 0.078 0.000 0.631 317 A CB -0.646 18.390 19.000 0.061 0.000 0.814 317 A HN 0.536 nan 8.150 nan 0.000 0.446 318 D N -0.116 120.321 120.400 0.063 0.000 2.117 318 D HA -0.120 4.520 4.640 0.001 0.000 0.197 318 D C 1.934 178.268 176.300 0.056 0.000 0.987 318 D CA 1.077 55.108 54.000 0.051 0.000 0.829 318 D CB -0.131 40.693 40.800 0.040 0.000 0.961 318 D HN 0.238 nan 8.370 nan 0.000 0.460 319 K N 0.542 120.979 120.400 0.062 0.000 2.002 319 K HA -0.057 4.264 4.320 0.001 0.000 0.209 319 K C 2.430 179.096 176.600 0.110 0.000 1.048 319 K CA 0.420 56.747 56.287 0.067 0.000 0.930 319 K CB -0.799 31.734 32.500 0.055 0.000 0.714 319 K HN 0.256 nan 8.250 nan 0.000 0.438 320 L N 0.615 121.927 121.223 0.149 0.000 2.042 320 L HA -0.187 4.154 4.340 0.001 0.000 0.210 320 L C 2.528 179.541 176.870 0.238 0.000 1.076 320 L CA 1.077 56.078 54.840 0.269 0.000 0.749 320 L CB -0.484 41.718 42.059 0.237 0.000 0.893 320 L HN 0.113 nan 8.230 nan 0.000 0.432 321 I N -0.107 120.542 120.570 0.131 0.000 2.163 321 I HA -0.321 3.849 4.170 0.001 0.000 0.243 321 I C 2.151 178.276 176.117 0.013 0.000 1.085 321 I CA 1.363 62.700 61.300 0.062 0.000 1.347 321 I CB -0.357 37.672 38.000 0.047 0.000 1.044 321 I HN 0.284 nan 8.210 nan 0.000 0.408 322 D N 0.289 120.705 120.400 0.026 0.000 2.117 322 D HA -0.156 4.485 4.640 0.001 0.000 0.197 322 D C 2.287 178.572 176.300 -0.026 0.000 0.987 322 D CA 1.181 55.184 54.000 0.005 0.000 0.829 322 D CB -0.485 40.326 40.800 0.018 0.000 0.961 322 D HN 0.376 nan 8.370 nan 0.000 0.460 323 C N 0.697 119.994 119.300 -0.005 0.000 2.413 323 C HA -0.140 4.321 4.460 0.001 0.000 0.277 323 C C 2.578 177.389 174.990 -0.298 0.000 1.228 323 C CA 0.643 59.625 59.018 -0.059 0.000 1.731 323 C CB -0.612 27.219 27.740 0.151 0.000 2.042 323 C HN 0.247 nan 8.230 nan 0.000 0.468 324 K N 1.277 121.404 120.400 -0.454 0.000 2.032 324 K HA -0.069 4.252 4.320 0.001 0.000 0.209 324 K C 1.607 178.029 176.600 -0.297 0.000 1.048 324 K CA 1.694 57.623 56.287 -0.596 0.000 0.927 324 K CB -0.729 31.525 32.500 -0.409 0.000 0.712 324 K HN 0.521 nan 8.250 nan 0.000 0.441 325 I N 0.286 120.757 120.570 -0.166 0.000 2.264 325 I HA -0.310 3.861 4.170 0.001 0.000 0.248 325 I C 2.368 178.451 176.117 -0.056 0.000 1.111 325 I CA 1.334 62.579 61.300 -0.092 0.000 1.382 325 I CB -0.219 37.755 38.000 -0.045 0.000 1.060 325 I HN 0.182 nan 8.210 nan 0.000 0.418 326 R N 0.485 120.946 120.500 -0.064 0.000 2.081 326 R HA -0.130 4.210 4.340 0.001 0.000 0.235 326 R C 2.331 178.599 176.300 -0.053 0.000 1.131 326 R CA 1.286 57.364 56.100 -0.037 0.000 0.960 326 R CB -0.360 29.889 30.300 -0.085 0.000 0.856 326 R HN 0.318 nan 8.270 nan 0.000 0.436 327 L N 0.125 121.269 121.223 -0.132 0.000 2.056 327 L HA -0.175 4.166 4.340 0.001 0.000 0.207 327 L C 2.444 179.236 176.870 -0.131 0.000 1.078 327 L CA 1.268 56.025 54.840 -0.139 0.000 0.749 327 L CB -0.272 41.654 42.059 -0.221 0.000 0.901 327 L HN 0.143 nan 8.230 nan 0.000 0.433 328 E N -0.125 119.983 120.200 -0.153 0.000 2.047 328 E HA -0.194 4.157 4.350 0.001 0.000 0.191 328 E C 2.163 178.681 176.600 -0.138 0.000 0.987 328 E CA 1.948 58.247 56.400 -0.168 0.000 0.799 328 E CB -0.073 29.528 29.700 -0.166 0.000 0.752 328 E HN 0.515 nan 8.360 nan 0.000 0.449 329 T N -2.067 112.452 114.554 -0.058 0.000 2.788 329 T HA -0.106 4.244 4.350 0.001 0.000 0.268 329 T C 2.148 176.875 174.700 0.047 0.000 1.044 329 T CA 1.370 63.459 62.100 -0.019 0.000 1.139 329 T CB -0.483 68.404 68.868 0.032 0.000 0.867 329 T HN -0.027 nan 8.240 nan 0.000 0.454 330 S N 1.459 117.243 115.700 0.139 0.000 2.351 330 S HA -0.108 4.363 4.470 0.001 0.000 0.220 330 S C 2.148 176.740 174.600 -0.013 0.000 1.035 330 S CA 1.518 59.796 58.200 0.131 0.000 1.031 330 S CB -0.449 62.785 63.200 0.057 0.000 0.928 330 S HN 0.567 nan 8.310 nan 0.000 0.433 331 R N 0.386 120.804 120.500 -0.137 0.000 2.091 331 R HA -0.094 4.247 4.340 0.001 0.000 0.238 331 R C 2.065 178.100 176.300 -0.443 0.000 1.136 331 R CA 1.133 57.035 56.100 -0.330 0.000 0.959 331 R CB -0.426 29.568 30.300 -0.510 0.000 0.856 331 R HN 0.219 nan 8.270 nan 0.000 0.437 332 L N 0.494 121.523 121.223 -0.324 0.000 2.013 332 L HA -0.202 4.139 4.340 0.001 0.000 0.212 332 L C 2.206 179.070 176.870 -0.010 0.000 1.073 332 L CA 1.466 56.203 54.840 -0.171 0.000 0.753 332 L CB -1.026 40.954 42.059 -0.132 0.000 0.890 332 L HN 0.282 nan 8.230 nan 0.000 0.432 333 L N -1.245 119.970 121.223 -0.014 0.000 2.017 333 L HA -0.144 4.197 4.340 0.001 0.000 0.208 333 L C 2.473 179.394 176.870 0.086 0.000 1.073 333 L CA 1.409 56.265 54.840 0.028 0.000 0.745 333 L CB -0.591 41.473 42.059 0.008 0.000 0.894 333 L HN 0.032 nan 8.230 nan 0.000 0.432 334 V N -1.181 118.795 119.914 0.104 0.000 2.252 334 V HA -0.324 3.797 4.120 0.001 0.000 0.249 334 V C 2.289 178.571 176.094 0.314 0.000 1.056 334 V CA 2.239 64.647 62.300 0.180 0.000 1.022 334 V CB -0.977 30.965 31.823 0.198 0.000 0.641 334 V HN 0.547 nan 8.190 nan 0.000 0.445 335 W N 0.489 121.815 121.300 0.043 0.000 2.358 335 W HA -0.101 4.559 4.660 0.001 0.000 0.303 335 W C 2.535 179.069 176.519 0.026 0.000 1.208 335 W CA 1.371 58.742 57.345 0.044 0.000 1.274 335 W CB -1.032 28.473 29.460 0.074 0.000 1.138 335 W HN 0.209 nan 8.180 nan 0.000 0.515 336 K N 0.854 121.408 120.400 0.258 0.000 2.057 336 K HA -0.121 4.200 4.320 0.001 0.000 0.207 336 K C 2.113 178.763 176.600 0.083 0.000 1.049 336 K CA 2.177 58.543 56.287 0.131 0.000 0.931 336 K CB -0.793 31.762 32.500 0.092 0.000 0.714 336 K HN -0.070 nan 8.250 nan 0.000 0.440 337 A N 0.403 123.275 122.820 0.086 0.000 1.877 337 A HA -0.106 4.214 4.320 0.001 0.000 0.216 337 A C 2.322 179.930 177.584 0.041 0.000 1.186 337 A CA 2.055 54.120 52.037 0.046 0.000 0.620 337 A CB -1.059 17.968 19.000 0.044 0.000 0.822 337 A HN 0.300 nan 8.150 nan 0.000 0.443 338 V N -1.555 118.399 119.914 0.067 0.000 2.548 338 V HA -0.154 3.967 4.120 0.001 0.000 0.249 338 V C 2.431 178.540 176.094 0.024 0.000 1.055 338 V CA 2.475 64.800 62.300 0.043 0.000 1.065 338 V CB -1.989 29.858 31.823 0.040 0.000 0.681 338 V HN 0.676 nan 8.190 nan 0.000 0.462 339 T N -2.441 112.129 114.554 0.026 0.000 2.904 339 T HA -0.153 4.198 4.350 0.001 0.000 0.267 339 T C 1.830 176.532 174.700 0.004 0.000 1.059 339 T CA 1.868 63.971 62.100 0.006 0.000 1.137 339 T CB -1.011 67.854 68.868 -0.004 0.000 0.879 339 T HN 0.514 nan 8.240 nan 0.000 0.467 340 T N 2.383 116.940 114.554 0.005 0.000 2.708 340 T HA 0.126 4.476 4.350 0.001 0.000 0.266 340 T C 1.856 176.553 174.700 -0.004 0.000 1.037 340 T CA 1.121 63.215 62.100 -0.009 0.000 1.146 340 T CB -0.514 68.339 68.868 -0.025 0.000 0.865 340 T HN 0.277 nan 8.240 nan 0.000 0.435 341 L N 0.665 121.890 121.223 0.003 0.000 2.131 341 L HA -0.082 4.259 4.340 0.001 0.000 0.210 341 L C 2.410 179.320 176.870 0.067 0.000 1.092 341 L CA 1.326 56.187 54.840 0.035 0.000 0.759 341 L CB -0.431 41.657 42.059 0.047 0.000 0.903 341 L HN 0.356 nan 8.230 nan 0.000 0.435 342 E N -1.087 119.137 120.200 0.039 0.000 2.489 342 E HA -0.076 4.275 4.350 0.001 0.000 0.193 342 E C 0.250 176.867 176.600 0.029 0.000 1.057 342 E CA -0.165 56.254 56.400 0.033 0.000 0.866 342 E CB 0.122 29.830 29.700 0.013 0.000 0.916 342 E HN 0.247 nan 8.360 nan 0.000 0.500 343 D N 1.444 121.861 120.400 0.028 0.000 2.336 343 D HA -0.004 4.637 4.640 0.001 0.000 0.249 343 D C 0.408 176.730 176.300 0.038 0.000 1.213 343 D CA 0.186 54.199 54.000 0.022 0.000 0.870 343 D CB 0.881 41.688 40.800 0.011 0.000 1.076 343 D HN 0.047 nan 8.370 nan 0.000 0.483 344 E N 2.188 122.408 120.200 0.033 0.000 2.347 344 E HA -0.091 4.259 4.350 0.001 0.000 0.196 344 E C 1.534 178.157 176.600 0.039 0.000 1.008 344 E CA 0.357 56.781 56.400 0.040 0.000 0.852 344 E CB 0.256 29.973 29.700 0.027 0.000 0.783 344 E HN 0.544 nan 8.360 nan 0.000 0.505 345 A N 0.766 123.604 122.820 0.031 0.000 2.119 345 A HA 0.027 4.347 4.320 0.001 0.000 0.216 345 A C 1.013 178.618 177.584 0.034 0.000 1.152 345 A CA 0.341 52.395 52.037 0.029 0.000 0.708 345 A CB -0.073 18.939 19.000 0.020 0.000 0.805 345 A HN 0.062 nan 8.150 nan 0.000 0.460 346 L N 0.758 122.004 121.223 0.039 0.000 2.334 346 L HA 0.281 4.622 4.340 0.001 0.000 0.277 346 L C 0.120 177.028 176.870 0.064 0.000 1.075 346 L CA -0.660 54.201 54.840 0.035 0.000 0.804 346 L CB 1.094 43.161 42.059 0.013 0.000 1.174 346 L HN 0.266 nan 8.230 nan 0.000 0.438 347 E N 1.582 121.817 120.200 0.059 0.000 2.418 347 E HA -0.131 4.219 4.350 0.001 0.000 0.261 347 E C 0.258 176.928 176.600 0.117 0.000 1.070 347 E CA 0.080 56.539 56.400 0.097 0.000 0.931 347 E CB 1.018 30.759 29.700 0.069 0.000 0.954 347 E HN 0.673 nan 8.360 nan 0.000 0.439 348 W N 4.018 125.326 121.300 0.012 0.000 2.363 348 W HA -0.206 4.454 4.660 0.001 0.000 0.296 348 W C 1.580 178.111 176.519 0.019 0.000 1.212 348 W CA 1.538 58.891 57.345 0.013 0.000 1.260 348 W CB 0.107 29.574 29.460 0.010 0.000 1.131 348 W HN 0.573 nan 8.180 nan 0.000 0.530 349 K N 0.058 120.386 120.400 -0.119 0.000 2.211 349 K HA -0.123 4.198 4.320 0.001 0.000 0.203 349 K C 1.621 178.097 176.600 -0.207 0.000 1.050 349 K CA 1.579 57.752 56.287 -0.190 0.000 0.945 349 K CB -0.865 31.635 32.500 0.000 0.000 0.732 349 K HN 0.042 nan 8.250 nan 0.000 0.451 350 V N 2.147 121.968 119.914 -0.155 0.000 2.307 350 V HA -0.223 3.898 4.120 0.001 0.000 0.245 350 V C 2.211 178.178 176.094 -0.213 0.000 1.045 350 V CA 1.943 64.165 62.300 -0.131 0.000 1.024 350 V CB -0.460 31.315 31.823 -0.079 0.000 0.651 350 V HN 0.379 nan 8.190 nan 0.000 0.449 351 K N -0.149 120.050 120.400 -0.336 0.000 2.026 351 K HA -0.174 4.147 4.320 0.001 0.000 0.208 351 K C 2.135 178.395 176.600 -0.567 0.000 1.048 351 K CA 1.429 57.457 56.287 -0.431 0.000 0.929 351 K CB -0.469 31.722 32.500 -0.514 0.000 0.713 351 K HN 0.255 nan 8.250 nan 0.000 0.439 352 L N 2.110 122.814 121.223 -0.866 0.000 2.012 352 L HA -0.191 4.149 4.340 0.001 0.000 0.210 352 L C 2.419 179.120 176.870 -0.282 0.000 1.073 352 L CA 1.846 56.312 54.840 -0.622 0.000 0.748 352 L CB -0.460 41.241 42.059 -0.598 0.000 0.891 352 L HN 0.215 nan 8.230 nan 0.000 0.431 353 E N -0.733 119.336 120.200 -0.219 0.000 2.051 353 E HA -0.298 4.052 4.350 0.001 0.000 0.192 353 E C 2.184 178.734 176.600 -0.084 0.000 0.991 353 E CA 1.850 58.185 56.400 -0.109 0.000 0.799 353 E CB -0.188 29.495 29.700 -0.028 0.000 0.748 353 E HN 0.475 nan 8.360 nan 0.000 0.449 354 M N 0.954 120.495 119.600 -0.098 0.000 2.108 354 M HA -0.136 4.344 4.480 0.001 0.000 0.261 354 M C 2.075 178.345 176.300 -0.050 0.000 1.066 354 M CA 2.009 57.272 55.300 -0.062 0.000 1.107 354 M CB -0.585 31.977 32.600 -0.064 0.000 1.356 354 M HN 0.140 nan 8.290 nan 0.000 0.406 355 A N -0.319 122.450 122.820 -0.086 0.000 1.902 355 A HA -0.149 4.172 4.320 0.001 0.000 0.217 355 A C 2.061 179.634 177.584 -0.018 0.000 1.181 355 A CA 1.892 53.900 52.037 -0.049 0.000 0.623 355 A CB -0.576 18.381 19.000 -0.072 0.000 0.818 355 A HN 0.536 nan 8.150 nan 0.000 0.443 356 M N -0.354 119.226 119.600 -0.033 0.000 2.067 356 M HA -0.173 4.308 4.480 0.001 0.000 0.260 356 M C 2.243 178.550 176.300 0.012 0.000 1.069 356 M CA 1.482 56.776 55.300 -0.011 0.000 1.117 356 M CB -1.787 30.795 32.600 -0.030 0.000 1.334 356 M HN 0.519 nan 8.290 nan 0.000 0.407 357 Q N -0.431 119.373 119.800 0.007 0.000 2.047 357 Q HA -0.218 4.122 4.340 0.001 0.000 0.211 357 Q C 2.010 178.053 176.000 0.072 0.000 1.005 357 Q CA 2.640 58.462 55.803 0.032 0.000 0.866 357 Q CB -0.626 28.120 28.738 0.014 0.000 0.938 357 Q HN 0.540 nan 8.270 nan 0.000 0.414 358 T N 1.100 115.688 114.554 0.056 0.000 2.652 358 T HA -0.169 4.181 4.350 0.001 0.000 0.267 358 T C 1.759 176.517 174.700 0.096 0.000 1.039 358 T CA 1.268 63.418 62.100 0.083 0.000 1.153 358 T CB -0.153 68.749 68.868 0.057 0.000 0.863 358 T HN 0.108 nan 8.240 nan 0.000 0.428 359 K N 1.004 121.443 120.400 0.065 0.000 2.026 359 K HA 0.001 4.322 4.320 0.001 0.000 0.208 359 K C 2.260 178.905 176.600 0.075 0.000 1.048 359 K CA 1.285 57.609 56.287 0.062 0.000 0.929 359 K CB -0.684 31.843 32.500 0.045 0.000 0.713 359 K HN 0.396 nan 8.250 nan 0.000 0.439 360 I N -0.264 120.354 120.570 0.079 0.000 2.142 360 I HA -0.308 3.863 4.170 0.001 0.000 0.240 360 I C 2.434 178.608 176.117 0.095 0.000 1.078 360 I CA 1.387 62.734 61.300 0.078 0.000 1.343 360 I CB -0.452 37.591 38.000 0.072 0.000 1.046 360 I HN 0.122 nan 8.210 nan 0.000 0.405 361 Y N 1.942 122.251 120.300 0.015 0.000 2.109 361 Y HA -0.315 4.235 4.550 0.001 0.000 0.285 361 Y C 2.972 178.879 175.900 0.012 0.000 1.131 361 Y CA 2.347 60.454 58.100 0.012 0.000 1.121 361 Y CB -0.800 37.665 38.460 0.008 0.000 0.987 361 Y HN 0.293 nan 8.280 nan 0.000 0.495 362 T N -2.794 111.782 114.554 0.037 0.000 2.788 362 T HA -0.214 4.136 4.350 0.001 0.000 0.268 362 T C 1.813 176.455 174.700 -0.098 0.000 1.044 362 T CA 2.096 64.161 62.100 -0.059 0.000 1.139 362 T CB -1.361 67.526 68.868 0.032 0.000 0.867 362 T HN 0.576 nan 8.240 nan 0.000 0.454 363 T N -0.393 114.145 114.554 -0.027 0.000 2.896 363 T HA -0.033 4.317 4.350 0.001 0.000 0.263 363 T C 1.677 176.373 174.700 -0.007 0.000 1.050 363 T CA 0.992 63.111 62.100 0.032 0.000 1.140 363 T CB -0.471 68.463 68.868 0.109 0.000 0.877 363 T HN 0.191 nan 8.240 nan 0.000 0.457 364 D N 1.642 122.006 120.400 -0.059 0.000 2.117 364 D HA -0.068 4.573 4.640 0.001 0.000 0.198 364 D C 2.417 178.642 176.300 -0.126 0.000 0.982 364 D CA 1.626 55.581 54.000 -0.075 0.000 0.828 364 D CB -0.370 40.389 40.800 -0.067 0.000 0.967 364 D HN 0.502 nan 8.370 nan 0.000 0.464 365 V N -1.119 118.641 119.914 -0.257 0.000 2.871 365 V HA 0.154 4.274 4.120 0.001 0.000 0.256 365 V C 2.127 178.130 176.094 -0.152 0.000 1.082 365 V CA 1.272 63.408 62.300 -0.274 0.000 1.105 365 V CB -0.482 31.026 31.823 -0.525 0.000 0.713 365 V HN 0.074 nan 8.190 nan 0.000 0.473 366 A N 0.863 123.623 122.820 -0.101 0.000 1.902 366 A HA -0.062 4.259 4.320 0.001 0.000 0.217 366 A C 2.352 179.951 177.584 0.025 0.000 1.181 366 A CA 2.170 54.203 52.037 -0.008 0.000 0.623 366 A CB -0.883 18.155 19.000 0.062 0.000 0.818 366 A HN 0.490 nan 8.150 nan 0.000 0.443 367 V N 0.334 120.255 119.914 0.011 0.000 2.252 367 V HA -0.350 3.770 4.120 0.001 0.000 0.249 367 V C 2.397 178.490 176.094 -0.001 0.000 1.056 367 V CA 2.512 64.813 62.300 0.001 0.000 1.022 367 V CB -1.095 30.717 31.823 -0.018 0.000 0.641 367 V HN 0.671 nan 8.190 nan 0.000 0.445 368 E N -0.881 119.307 120.200 -0.021 0.000 2.085 368 E HA -0.266 4.085 4.350 0.001 0.000 0.194 368 E C 2.275 178.877 176.600 0.003 0.000 0.994 368 E CA 1.625 58.015 56.400 -0.016 0.000 0.801 368 E CB -0.447 29.233 29.700 -0.034 0.000 0.743 368 E HN 0.697 nan 8.360 nan 0.000 0.453 369 C N 0.520 119.824 119.300 0.006 0.000 2.432 369 C HA -0.121 4.340 4.460 0.001 0.000 0.277 369 C C 2.683 177.729 174.990 0.092 0.000 1.249 369 C CA 0.731 59.773 59.018 0.041 0.000 1.725 369 C CB -0.781 26.974 27.740 0.025 0.000 2.028 369 C HN 0.216 nan 8.230 nan 0.000 0.477 370 V N 1.179 121.152 119.914 0.098 0.000 2.295 370 V HA -0.210 3.910 4.120 0.001 0.000 0.246 370 V C 2.314 178.462 176.094 0.090 0.000 1.049 370 V CA 2.531 64.917 62.300 0.143 0.000 1.024 370 V CB -0.613 31.288 31.823 0.130 0.000 0.648 370 V HN 0.586 nan 8.190 nan 0.000 0.447 371 I N -0.047 120.548 120.570 0.042 0.000 2.252 371 I HA -0.211 3.959 4.170 0.001 0.000 0.245 371 I C 2.279 178.382 176.117 -0.022 0.000 1.102 371 I CA 1.503 62.805 61.300 0.003 0.000 1.385 371 I CB -0.475 37.525 38.000 0.000 0.000 1.064 371 I HN 0.298 nan 8.210 nan 0.000 0.414 372 D N 1.070 121.470 120.400 0.001 0.000 2.123 372 D HA -0.167 4.474 4.640 0.001 0.000 0.196 372 D C 2.260 178.554 176.300 -0.010 0.000 0.992 372 D CA 1.564 55.565 54.000 0.002 0.000 0.833 372 D CB -0.190 40.627 40.800 0.028 0.000 0.954 372 D HN 0.349 nan 8.370 nan 0.000 0.455 373 A N 0.526 123.357 122.820 0.019 0.000 1.902 373 A HA -0.187 4.133 4.320 0.001 0.000 0.217 373 A C 2.278 179.670 177.584 -0.320 0.000 1.181 373 A CA 1.506 53.536 52.037 -0.012 0.000 0.623 373 A CB -0.551 18.566 19.000 0.194 0.000 0.818 373 A HN 0.173 nan 8.150 nan 0.000 0.443 374 M N -0.820 118.537 119.600 -0.405 0.000 2.117 374 M HA -0.163 4.318 4.480 0.001 0.000 0.262 374 M C 2.120 178.215 176.300 -0.341 0.000 1.065 374 M CA 1.768 56.714 55.300 -0.589 0.000 1.114 374 M CB -0.367 32.033 32.600 -0.334 0.000 1.361 374 M HN 0.318 nan 8.290 nan 0.000 0.408 375 K N 0.398 120.685 120.400 -0.188 0.000 2.097 375 K HA -0.104 4.216 4.320 0.001 0.000 0.206 375 K C 2.093 178.631 176.600 -0.102 0.000 1.049 375 K CA 1.461 57.675 56.287 -0.121 0.000 0.933 375 K CB -0.283 32.175 32.500 -0.071 0.000 0.717 375 K HN 0.307 nan 8.250 nan 0.000 0.442 376 A N 0.836 123.599 122.820 -0.095 0.000 1.898 376 A HA -0.094 4.226 4.320 0.001 0.000 0.216 376 A C 2.319 179.886 177.584 -0.027 0.000 1.181 376 A CA 1.239 53.259 52.037 -0.029 0.000 0.620 376 A CB -0.450 18.556 19.000 0.011 0.000 0.819 376 A HN 0.072 nan 8.150 nan 0.000 0.442 377 V N -1.027 118.778 119.914 -0.181 0.000 2.548 377 V HA 0.235 4.356 4.120 0.001 0.000 0.249 377 V C 1.721 177.677 176.094 -0.231 0.000 1.055 377 V CA 1.163 63.278 62.300 -0.308 0.000 1.065 377 V CB -1.508 29.902 31.823 -0.687 0.000 0.681 377 V HN 1.178 nan 8.190 nan 0.000 0.462 378 G N -0.648 108.034 108.800 -0.197 0.000 2.527 378 G HA2 -0.362 3.599 3.960 0.001 0.000 0.227 378 G HA3 -0.362 3.599 3.960 0.001 0.000 0.227 378 G C 0.370 175.188 174.900 -0.137 0.000 1.291 378 G CA 0.280 45.308 45.100 -0.120 0.000 0.904 378 G HN 0.151 nan 8.290 nan 0.000 0.577 379 M N 0.457 120.010 119.600 -0.079 0.000 2.106 379 M HA 0.022 4.503 4.480 0.001 0.000 0.259 379 M C 2.414 178.702 176.300 -0.020 0.000 1.068 379 M CA 2.950 58.220 55.300 -0.051 0.000 1.100 379 M CB -0.558 32.025 32.600 -0.028 0.000 1.351 379 M HN 0.580 nan 8.290 nan 0.000 0.404 380 K N -0.504 119.863 120.400 -0.056 0.000 2.228 380 K HA -0.180 4.141 4.320 0.001 0.000 0.205 380 K C 1.844 178.413 176.600 -0.052 0.000 1.045 380 K CA 1.673 57.923 56.287 -0.062 0.000 0.931 380 K CB -0.475 31.949 32.500 -0.128 0.000 0.727 380 K HN 0.620 nan 8.250 nan 0.000 0.458 381 S N -0.573 115.059 115.700 -0.112 0.000 2.522 381 S HA -0.118 4.353 4.470 0.001 0.000 0.227 381 S C 1.662 176.332 174.600 0.117 0.000 0.986 381 S CA 0.326 58.488 58.200 -0.063 0.000 0.929 381 S CB -0.219 62.678 63.200 -0.504 0.000 0.769 381 S HN 0.331 nan 8.310 nan 0.000 0.529 382 Y N 2.521 122.795 120.300 -0.043 0.000 2.523 382 Y HA 0.545 5.096 4.550 0.000 0.000 0.279 382 Y C 1.028 176.931 175.900 0.005 0.000 1.139 382 Y CA -0.548 57.543 58.100 -0.016 0.000 1.296 382 Y CB -0.359 38.081 38.460 -0.032 0.000 1.045 382 Y HN 0.450 nan 8.280 nan 0.000 0.538 383 A N -0.036 122.808 122.820 0.040 0.000 2.306 383 A HA 0.381 4.702 4.320 0.001 0.000 0.330 383 A C 0.784 178.354 177.584 -0.024 0.000 1.146 383 A CA -0.689 51.337 52.037 -0.019 0.000 0.827 383 A CB 0.905 19.918 19.000 0.023 0.000 1.178 383 A HN 0.317 nan 8.150 nan 0.000 0.490 384 K N 0.462 120.833 120.400 -0.047 0.000 2.487 384 K HA -0.032 4.289 4.320 0.001 0.000 0.192 384 K C 0.224 176.804 176.600 -0.035 0.000 1.027 384 K CA 0.764 57.023 56.287 -0.048 0.000 1.054 384 K CB 0.195 32.660 32.500 -0.058 0.000 0.824 384 K HN 0.798 nan 8.250 nan 0.000 0.510 385 D N 0.055 120.444 120.400 -0.018 0.000 2.349 385 D HA -0.076 4.565 4.640 0.001 0.000 0.224 385 D C 0.596 176.888 176.300 -0.013 0.000 1.029 385 D CA 0.430 54.422 54.000 -0.014 0.000 0.879 385 D CB 0.193 40.993 40.800 0.000 0.000 0.906 385 D HN 0.110 nan 8.370 nan 0.000 0.528 386 M N -0.347 119.249 119.600 -0.007 0.000 2.762 386 M HA 0.255 4.735 4.480 0.001 0.000 0.306 386 M C 0.895 177.134 176.300 -0.102 0.000 1.223 386 M CA -0.767 54.517 55.300 -0.027 0.000 0.896 386 M CB 2.138 34.797 32.600 0.097 0.000 1.684 386 M HN -0.305 nan 8.290 nan 0.000 0.491 387 S N -0.004 115.527 115.700 -0.281 0.000 2.489 387 S HA 0.011 4.482 4.470 0.001 0.000 0.228 387 S C 1.374 175.813 174.600 -0.269 0.000 0.995 387 S CA 0.839 58.858 58.200 -0.302 0.000 0.934 387 S CB -0.268 62.705 63.200 -0.379 0.000 0.771 387 S HN 0.498 nan 8.310 nan 0.000 0.522 388 F N 2.051 121.970 119.950 -0.052 0.000 2.126 388 F HA -0.016 4.511 4.527 0.000 0.000 0.299 388 F C -0.507 175.258 175.800 -0.058 0.000 1.096 388 F CA 0.687 58.660 58.000 -0.045 0.000 1.255 388 F CB -2.226 36.749 39.000 -0.041 0.000 0.997 388 F HN 0.185 nan 8.300 nan 0.000 0.479 389 P HA -0.221 nan 4.420 nan 0.000 0.214 389 P C 1.573 178.845 177.300 -0.047 0.000 1.163 389 P CA 1.851 64.933 63.100 -0.029 0.000 0.889 389 P CB -0.148 31.492 31.700 -0.099 0.000 0.790 390 R N 0.020 120.484 120.500 -0.061 0.000 2.083 390 R HA -0.125 4.216 4.340 0.001 0.000 0.237 390 R C 2.223 178.467 176.300 -0.094 0.000 1.137 390 R CA 1.540 57.592 56.100 -0.080 0.000 0.951 390 R CB -1.025 29.230 30.300 -0.074 0.000 0.851 390 R HN 0.136 nan 8.270 nan 0.000 0.434 391 L N 0.768 121.952 121.223 -0.066 0.000 2.083 391 L HA -0.178 4.162 4.340 0.001 0.000 0.209 391 L C 2.540 179.389 176.870 -0.034 0.000 1.083 391 L CA 0.661 55.474 54.840 -0.044 0.000 0.752 391 L CB -0.514 41.536 42.059 -0.014 0.000 0.899 391 L HN 0.299 nan 8.230 nan 0.000 0.433 392 L N -0.087 121.136 121.223 0.000 0.000 2.046 392 L HA -0.193 4.148 4.340 0.001 0.000 0.208 392 L C 2.247 179.076 176.870 -0.069 0.000 1.077 392 L CA 1.843 56.682 54.840 -0.003 0.000 0.747 392 L CB -0.695 41.382 42.059 0.030 0.000 0.896 392 L HN 0.246 nan 8.230 nan 0.000 0.432 393 N N -0.349 118.296 118.700 -0.092 0.000 2.171 393 N HA -0.169 4.572 4.740 0.001 0.000 0.184 393 N C 1.736 177.119 175.510 -0.211 0.000 1.021 393 N CA 1.535 54.511 53.050 -0.124 0.000 0.854 393 N CB -0.056 38.368 38.487 -0.105 0.000 0.994 393 N HN 0.551 nan 8.380 nan 0.000 0.426 394 E N 0.636 120.660 120.200 -0.293 0.000 2.077 394 E HA -0.099 4.251 4.350 0.001 0.000 0.193 394 E C 1.945 178.212 176.600 -0.555 0.000 0.989 394 E CA 0.612 56.696 56.400 -0.527 0.000 0.800 394 E CB 0.023 29.390 29.700 -0.554 0.000 0.746 394 E HN -0.002 nan 8.360 nan 0.000 0.452 395 V N 0.777 120.463 119.914 -0.381 0.000 2.515 395 V HA -0.186 3.935 4.120 0.001 0.000 0.250 395 V C 1.912 177.758 176.094 -0.412 0.000 1.058 395 V CA 1.122 63.187 62.300 -0.392 0.000 1.064 395 V CB -0.110 31.688 31.823 -0.042 0.000 0.675 395 V HN 0.346 nan 8.190 nan 0.000 0.461 396 M N -1.310 118.116 119.600 -0.290 0.000 2.460 396 M HA -0.123 4.358 4.480 0.001 0.000 0.263 396 M C 2.236 178.369 176.300 -0.279 0.000 1.071 396 M CA 1.333 56.505 55.300 -0.213 0.000 1.096 396 M CB -1.965 30.554 32.600 -0.135 0.000 1.408 396 M HN 0.627 nan 8.290 nan 0.000 0.463 397 C N 0.093 119.122 119.300 -0.452 0.000 2.440 397 C HA -0.196 4.264 4.460 0.001 0.000 0.278 397 C C 2.547 177.166 174.990 -0.618 0.000 1.295 397 C CA 0.711 59.411 59.018 -0.530 0.000 1.738 397 C CB -0.989 26.375 27.740 -0.626 0.000 1.987 397 C HN 0.503 nan 8.230 nan 0.000 0.492 398 Y N 2.252 122.265 120.300 -0.478 0.000 2.163 398 Y HA 0.017 4.568 4.550 0.001 0.000 0.288 398 Y C 0.165 176.042 175.900 -0.038 0.000 1.136 398 Y CA 1.232 59.072 58.100 -0.432 0.000 1.147 398 Y CB -2.438 35.886 38.460 -0.227 0.000 0.987 398 Y HN 0.385 nan 8.280 nan 0.000 0.509 399 P HA -0.089 nan 4.420 nan 0.000 0.226 399 P C 1.239 178.578 177.300 0.064 0.000 1.153 399 P CA 1.496 64.640 63.100 0.073 0.000 0.777 399 P CB -0.026 31.684 31.700 0.016 0.000 0.794 400 L N -1.841 119.402 121.223 0.034 0.000 2.298 400 L HA 0.174 4.515 4.340 0.001 0.000 0.209 400 L C 1.832 178.742 176.870 0.067 0.000 1.084 400 L CA 0.079 54.916 54.840 -0.005 0.000 0.816 400 L CB -0.511 41.489 42.059 -0.097 0.000 0.967 400 L HN -0.032 nan 8.230 nan 0.000 0.460 401 F N -0.853 119.026 119.950 -0.119 0.000 2.321 401 F HA 0.262 4.789 4.527 0.001 0.000 0.318 401 F C 1.020 176.785 175.800 -0.058 0.000 1.129 401 F CA -0.912 57.010 58.000 -0.130 0.000 1.074 401 F CB 0.322 39.249 39.000 -0.122 0.000 1.432 401 F HN -0.022 nan 8.300 nan 0.000 0.502 402 N N 1.100 119.499 118.700 -0.502 0.000 2.714 402 N HA -0.186 4.555 4.740 0.001 0.000 0.252 402 N C 0.055 175.480 175.510 -0.142 0.000 1.014 402 N CA 0.829 53.636 53.050 -0.404 0.000 0.735 402 N CB -1.317 36.760 38.487 -0.684 0.000 0.924 402 N HN 1.484 nan 8.380 nan 0.000 0.540 403 G N -0.745 107.961 108.800 -0.156 0.000 3.273 403 G HA2 -0.035 3.926 3.960 0.001 0.000 0.325 403 G HA3 -0.035 3.926 3.960 0.001 0.000 0.325 403 G C 0.464 175.330 174.900 -0.056 0.000 0.960 403 G CA 0.052 45.062 45.100 -0.150 0.000 0.808 403 G HN 0.714 nan 8.290 nan 0.000 0.387 404 G N 1.604 110.374 108.800 -0.051 0.000 2.491 404 G HA2 0.358 4.318 3.960 0.001 0.000 0.238 404 G HA3 0.358 4.318 3.960 0.001 0.000 0.238 404 G C 1.040 175.936 174.900 -0.006 0.000 1.277 404 G CA 0.288 45.380 45.100 -0.014 0.000 0.851 404 G HN 0.687 nan 8.290 nan 0.000 0.573 405 N N 0.882 119.589 118.700 0.012 0.000 2.149 405 N HA -0.143 4.597 4.740 0.001 0.000 0.188 405 N C 2.089 177.600 175.510 0.002 0.000 1.019 405 N CA 0.777 53.834 53.050 0.013 0.000 0.857 405 N CB -0.068 38.432 38.487 0.021 0.000 0.997 405 N HN 0.411 nan 8.380 nan 0.000 0.426 406 I N -0.016 120.551 120.570 -0.004 0.000 2.235 406 I HA -0.013 4.157 4.170 0.001 0.000 0.241 406 I C 2.316 178.429 176.117 -0.006 0.000 1.085 406 I CA 1.139 62.436 61.300 -0.005 0.000 1.378 406 I CB -1.601 36.394 38.000 -0.007 0.000 1.076 406 I HN 0.098 nan 8.210 nan 0.000 0.415 407 G N -0.270 108.525 108.800 -0.009 0.000 2.492 407 G HA2 0.064 4.025 3.960 0.001 0.000 0.214 407 G HA3 0.064 4.025 3.960 0.001 0.000 0.214 407 G C 1.736 176.637 174.900 0.002 0.000 1.147 407 G CA 0.178 45.277 45.100 -0.003 0.000 0.809 407 G HN 0.244 nan 8.290 nan 0.000 0.533 408 L N -1.007 120.211 121.223 -0.008 0.000 2.488 408 L HA 0.289 4.630 4.340 0.001 0.000 0.186 408 L C 2.860 179.726 176.870 -0.005 0.000 1.124 408 L CA -0.126 54.710 54.840 -0.007 0.000 0.838 408 L CB -0.010 42.020 42.059 -0.048 0.000 1.107 408 L HN -0.126 nan 8.230 nan 0.000 0.494 409 R N 0.437 120.932 120.500 -0.010 0.000 2.090 409 R HA -0.009 4.331 4.340 0.001 0.000 0.228 409 R C 2.155 178.451 176.300 -0.007 0.000 1.110 409 R CA 1.014 57.112 56.100 -0.004 0.000 0.973 409 R CB -0.677 29.627 30.300 0.006 0.000 0.869 409 R HN 0.270 nan 8.270 nan 0.000 0.440 410 R N 0.373 120.870 120.500 -0.007 0.000 2.115 410 R HA 0.037 4.378 4.340 0.001 0.000 0.230 410 R C 2.092 178.377 176.300 -0.025 0.000 1.111 410 R CA 0.894 56.986 56.100 -0.014 0.000 0.976 410 R CB 0.013 30.308 30.300 -0.008 0.000 0.870 410 R HN 0.092 nan 8.270 nan 0.000 0.445 411 R N 0.605 121.095 120.500 -0.017 0.000 2.093 411 R HA -0.050 4.290 4.340 0.001 0.000 0.224 411 R C 2.050 178.334 176.300 -0.026 0.000 1.101 411 R CA 1.025 57.113 56.100 -0.021 0.000 0.979 411 R CB -0.420 29.876 30.300 -0.007 0.000 0.877 411 R HN 0.405 nan 8.270 nan 0.000 0.441 412 Q N 0.555 120.347 119.800 -0.014 0.000 2.061 412 Q HA -0.119 4.221 4.340 0.001 0.000 0.204 412 Q C 2.163 178.135 176.000 -0.048 0.000 0.984 412 Q CA 1.760 57.555 55.803 -0.013 0.000 0.846 412 Q CB -0.147 28.597 28.738 0.010 0.000 0.902 412 Q HN 0.260 nan 8.270 nan 0.000 0.421 413 M N 0.344 119.909 119.600 -0.059 0.000 2.099 413 M HA -0.246 4.235 4.480 0.001 0.000 0.262 413 M C 2.313 178.525 176.300 -0.148 0.000 1.067 413 M CA 1.572 56.814 55.300 -0.097 0.000 1.124 413 M CB -0.050 32.505 32.600 -0.074 0.000 1.353 413 M HN 0.162 nan 8.290 nan 0.000 0.410 414 Q N 0.325 120.055 119.800 -0.116 0.000 2.077 414 Q HA -0.294 4.047 4.340 0.001 0.000 0.206 414 Q C 2.126 178.034 176.000 -0.152 0.000 0.989 414 Q CA 3.044 58.767 55.803 -0.132 0.000 0.853 414 Q CB -0.192 28.497 28.738 -0.083 0.000 0.907 414 Q HN 0.641 nan 8.270 nan 0.000 0.418 415 R N -0.138 120.296 120.500 -0.111 0.000 2.081 415 R HA -0.088 4.253 4.340 0.001 0.000 0.235 415 R C 2.242 178.465 176.300 -0.129 0.000 1.131 415 R CA 1.659 57.702 56.100 -0.097 0.000 0.960 415 R CB -1.584 28.681 30.300 -0.058 0.000 0.856 415 R HN 0.265 nan 8.270 nan 0.000 0.436 416 V N 1.101 120.921 119.914 -0.158 0.000 2.295 416 V HA -0.286 3.835 4.120 0.001 0.000 0.246 416 V C 2.707 178.554 176.094 -0.411 0.000 1.049 416 V CA 2.348 64.535 62.300 -0.188 0.000 1.024 416 V CB -0.476 31.254 31.823 -0.154 0.000 0.648 416 V HN 0.588 nan 8.190 nan 0.000 0.447 417 M N -0.115 119.087 119.600 -0.663 0.000 2.213 417 M HA -0.143 4.337 4.480 0.001 0.000 0.263 417 M C 2.182 178.141 176.300 -0.569 0.000 1.062 417 M CA 1.968 56.564 55.300 -1.175 0.000 1.105 417 M CB -0.514 31.596 32.600 -0.818 0.000 1.385 417 M HN 0.390 nan 8.290 nan 0.000 0.417 418 A N 0.359 123.003 122.820 -0.294 0.000 2.119 418 A HA 0.133 4.453 4.320 0.001 0.000 0.216 418 A C 1.063 178.602 177.584 -0.075 0.000 1.152 418 A CA 0.118 52.069 52.037 -0.143 0.000 0.708 418 A CB -0.595 18.343 19.000 -0.104 0.000 0.805 418 A HN 0.358 nan 8.150 nan 0.000 0.460 419 L N 0.507 121.690 121.223 -0.067 0.000 2.559 419 L HA -0.067 4.274 4.340 0.001 0.000 0.282 419 L C 1.451 178.346 176.870 0.041 0.000 1.232 419 L CA -0.107 54.733 54.840 -0.000 0.000 0.885 419 L CB 0.163 42.236 42.059 0.024 0.000 1.131 419 L HN 0.453 nan 8.230 nan 0.000 0.498 420 E N 1.329 121.546 120.200 0.029 0.000 2.171 420 E HA -0.235 4.116 4.350 0.001 0.000 0.197 420 E C 0.713 177.341 176.600 0.047 0.000 0.997 420 E CA 1.658 58.078 56.400 0.033 0.000 0.810 420 E CB 0.153 29.864 29.700 0.019 0.000 0.738 420 E HN 0.764 nan 8.360 nan 0.000 0.467 421 D N -1.085 119.348 120.400 0.054 0.000 2.463 421 D HA -0.090 4.550 4.640 0.001 0.000 0.224 421 D C -0.306 176.033 176.300 0.065 0.000 1.174 421 D CA -0.546 53.481 54.000 0.045 0.000 0.829 421 D CB -0.971 39.848 40.800 0.031 0.000 0.993 421 D HN 0.206 nan 8.370 nan 0.000 0.497 422 Y N 1.909 122.180 120.300 -0.048 0.000 2.721 422 Y HA 0.024 4.574 4.550 0.001 0.000 0.329 422 Y C -0.110 175.736 175.900 -0.089 0.000 1.211 422 Y CA 0.283 58.338 58.100 -0.076 0.000 1.512 422 Y CB 0.511 38.916 38.460 -0.091 0.000 1.249 422 Y HN -0.083 nan 8.280 nan 0.000 0.549 423 E N 9.141 129.032 120.200 -0.514 0.000 2.183 423 E HA 0.131 4.481 4.350 0.001 0.000 0.250 423 E C -1.871 174.210 176.600 -0.865 0.000 0.901 423 E CA -1.964 54.107 56.400 -0.548 0.000 0.741 423 E CB 1.094 30.656 29.700 -0.230 0.000 1.182 423 E HN 0.614 nan 8.360 nan 0.000 0.425 424 P HA -0.183 nan 4.420 nan 0.000 0.216 424 P C 0.229 176.939 177.300 -0.982 0.000 1.150 424 P CA 1.397 63.661 63.100 -1.394 0.000 0.843 424 P CB 0.078 30.841 31.700 -1.562 0.000 0.787 425 W N -1.171 120.036 121.300 -0.155 0.000 3.223 425 W HA 0.548 5.208 4.660 0.001 0.000 0.389 425 W C 2.018 178.503 176.519 -0.057 0.000 1.118 425 W CA -0.210 57.100 57.345 -0.058 0.000 1.902 425 W CB -0.520 28.995 29.460 0.093 0.000 1.094 425 W HN -0.092 nan 8.180 nan 0.000 0.666 426 A N 1.104 123.940 122.820 0.026 0.000 1.978 426 A HA -0.092 4.228 4.320 0.001 0.000 0.220 426 A C 2.171 179.766 177.584 0.018 0.000 1.170 426 A CA 2.071 54.118 52.037 0.018 0.000 0.636 426 A CB -0.698 18.276 19.000 -0.043 0.000 0.810 426 A HN 0.263 nan 8.150 nan 0.000 0.448 427 A N -1.715 121.106 122.820 0.001 0.000 2.167 427 A HA 0.133 4.454 4.320 0.001 0.000 0.214 427 A C 2.043 179.605 177.584 -0.037 0.000 1.151 427 A CA 1.862 53.890 52.037 -0.015 0.000 0.735 427 A CB -0.437 18.550 19.000 -0.022 0.000 0.802 427 A HN 0.426 nan 8.150 nan 0.000 0.467 428 T N -2.560 111.959 114.554 -0.058 0.000 3.087 428 T HA 0.122 4.473 4.350 0.001 0.000 0.237 428 T C 1.090 175.620 174.700 -0.284 0.000 0.990 428 T CA 0.752 62.698 62.100 -0.257 0.000 1.160 428 T CB -0.177 68.406 68.868 -0.476 0.000 0.923 428 T HN 0.497 nan 8.240 nan 0.000 0.442 429 Y N 1.347 121.688 120.300 0.069 0.000 2.507 429 Y HA 0.459 5.010 4.550 0.001 0.000 0.254 429 Y C 1.366 177.286 175.900 0.033 0.000 1.171 429 Y CA -0.259 57.865 58.100 0.040 0.000 1.238 429 Y CB 0.514 38.999 38.460 0.042 0.000 1.148 429 Y HN 0.434 nan 8.280 nan 0.000 0.525 430 G N 0.570 109.450 108.800 0.134 0.000 2.758 430 G HA2 -0.023 3.938 3.960 0.001 0.000 0.686 430 G HA3 -0.023 3.938 3.960 0.001 0.000 0.686 430 G C -0.266 174.678 174.900 0.074 0.000 1.389 430 G CA -0.472 44.678 45.100 0.083 0.000 0.845 430 G HN 0.515 nan 8.290 nan 0.000 0.572 431 S N 0.009 115.734 115.700 0.042 0.000 2.565 431 S HA 0.971 5.442 4.470 0.001 0.000 0.274 431 S C 1.043 175.659 174.600 0.027 0.000 1.309 431 S CA 1.214 59.430 58.200 0.026 0.000 1.043 431 S CB 0.654 63.862 63.200 0.014 0.000 0.939 431 S HN 2.468 nan 8.310 nan 0.000 0.504 432 S N 0.000 115.712 115.700 0.020 0.000 2.498 432 S HA 0.000 4.471 4.470 0.001 0.000 0.327 432 S CA 0.000 58.209 58.200 0.016 0.000 1.107 432 S CB 0.000 63.206 63.200 0.011 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517