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 3d9g_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 DGGNIGLRRR QMQRVMALED YEPWAATYGS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.974 176.094 -0.200 0.000 1.182 2 V CA 0.000 62.203 62.300 -0.161 0.000 1.235 2 V CB 0.000 31.730 31.823 -0.154 0.000 1.184 3 D N 3.383 123.565 120.400 -0.364 0.000 2.934 3 D HA 0.639 5.283 4.640 0.008 0.000 0.230 3 D C -0.493 175.537 176.300 -0.450 0.000 1.204 3 D CA -0.247 53.596 54.000 -0.262 0.000 0.873 3 D CB 1.968 42.689 40.800 -0.131 0.000 1.645 3 D HN 0.470 nan 8.370 nan 0.000 0.502 4 F N 0.816 120.806 119.950 0.066 0.000 2.746 4 F HA 0.314 4.846 4.527 0.008 0.000 0.320 4 F C 1.057 176.930 175.800 0.121 0.000 1.097 4 F CA -0.405 57.666 58.000 0.119 0.000 1.195 4 F CB 0.617 39.684 39.000 0.112 0.000 1.056 4 F HN -0.074 nan 8.300 nan 0.000 0.562 5 K N 1.996 122.509 120.400 0.189 0.000 2.326 5 K HA 0.356 4.680 4.320 0.008 0.000 0.275 5 K C -0.320 176.324 176.600 0.073 0.000 1.018 5 K CA -0.094 56.270 56.287 0.128 0.000 0.962 5 K CB 0.966 33.514 32.500 0.081 0.000 0.953 5 K HN 0.077 nan 8.250 nan 0.000 0.475 6 L N 2.036 123.296 121.223 0.062 0.000 2.325 6 L HA 0.196 4.541 4.340 0.008 0.000 0.279 6 L C 0.703 177.565 176.870 -0.014 0.000 1.054 6 L CA -0.560 54.275 54.840 -0.009 0.000 0.804 6 L CB 1.613 43.673 42.059 0.003 0.000 1.200 6 L HN 0.761 nan 8.230 nan 0.000 0.436 7 S N 1.749 117.420 115.700 -0.048 0.000 2.614 7 S HA 0.287 4.762 4.470 0.008 0.000 0.265 7 S C -1.920 172.681 174.600 0.002 0.000 1.303 7 S CA -1.096 57.096 58.200 -0.014 0.000 1.000 7 S CB 1.053 64.250 63.200 -0.005 0.000 0.935 7 S HN 0.410 nan 8.310 nan 0.000 0.551 8 P HA -0.148 nan 4.420 nan 0.000 0.216 8 P C 1.829 179.156 177.300 0.045 0.000 1.150 8 P CA 1.876 64.995 63.100 0.032 0.000 0.843 8 P CB -0.242 31.477 31.700 0.032 0.000 0.787 9 S N -1.248 114.494 115.700 0.069 0.000 2.402 9 S HA -0.191 4.284 4.470 0.008 0.000 0.229 9 S C 2.089 176.774 174.600 0.142 0.000 1.021 9 S CA 0.899 59.173 58.200 0.125 0.000 0.974 9 S CB -1.148 62.154 63.200 0.170 0.000 0.800 9 S HN 0.151 nan 8.310 nan 0.000 0.484 10 Q N 0.844 120.637 119.800 -0.012 0.000 2.046 10 Q HA 0.098 4.442 4.340 0.008 0.000 0.200 10 Q C 2.270 178.228 176.000 -0.070 0.000 0.975 10 Q CA 1.632 57.279 55.803 -0.260 0.000 0.836 10 Q CB -0.439 28.038 28.738 -0.436 0.000 0.896 10 Q HN 0.554 nan 8.270 nan 0.000 0.428 11 L N 0.369 121.584 121.223 -0.012 0.000 2.083 11 L HA -0.220 4.125 4.340 0.008 0.000 0.209 11 L C 2.427 179.336 176.870 0.066 0.000 1.083 11 L CA 1.137 55.999 54.840 0.036 0.000 0.752 11 L CB -0.326 41.758 42.059 0.042 0.000 0.899 11 L HN 0.239 nan 8.230 nan 0.000 0.433 12 E N 0.693 120.936 120.200 0.071 0.000 2.106 12 E HA -0.186 4.168 4.350 0.008 0.000 0.192 12 E C 2.105 178.782 176.600 0.128 0.000 0.984 12 E CA 1.466 57.924 56.400 0.096 0.000 0.806 12 E CB -0.119 29.629 29.700 0.080 0.000 0.750 12 E HN 0.344 nan 8.360 nan 0.000 0.458 13 A N 0.846 123.737 122.820 0.120 0.000 1.972 13 A HA -0.169 4.156 4.320 0.008 0.000 0.219 13 A C 2.299 179.984 177.584 0.167 0.000 1.169 13 A CA 1.644 53.766 52.037 0.142 0.000 0.635 13 A CB -0.576 18.525 19.000 0.168 0.000 0.810 13 A HN 0.265 nan 8.150 nan 0.000 0.446 14 R N -0.655 119.924 120.500 0.132 0.000 2.066 14 R HA -0.088 4.257 4.340 0.008 0.000 0.232 14 R C 2.491 178.880 176.300 0.148 0.000 1.131 14 R CA 1.314 57.497 56.100 0.138 0.000 0.955 14 R CB -0.319 30.050 30.300 0.116 0.000 0.851 14 R HN 0.508 nan 8.270 nan 0.000 0.432 15 R N -0.262 120.321 120.500 0.139 0.000 2.083 15 R HA -0.214 4.130 4.340 0.008 0.000 0.237 15 R C 2.391 178.788 176.300 0.162 0.000 1.137 15 R CA 1.946 58.125 56.100 0.132 0.000 0.951 15 R CB -0.641 29.729 30.300 0.117 0.000 0.851 15 R HN 0.458 nan 8.270 nan 0.000 0.434 16 H N 0.115 119.249 119.070 0.107 0.000 2.321 16 H HA -0.091 4.470 4.556 0.008 0.000 0.300 16 H C 1.660 177.080 175.328 0.152 0.000 1.087 16 H CA 1.970 58.095 56.048 0.129 0.000 1.319 16 H CB -0.013 29.816 29.762 0.112 0.000 1.379 16 H HN 0.357 nan 8.280 nan 0.000 0.501 17 A N 0.975 123.952 122.820 0.261 0.000 1.902 17 A HA -0.176 4.148 4.320 0.008 0.000 0.217 17 A C 2.497 180.180 177.584 0.166 0.000 1.181 17 A CA 1.503 53.674 52.037 0.223 0.000 0.623 17 A CB -0.562 18.574 19.000 0.227 0.000 0.818 17 A HN 0.574 nan 8.150 nan 0.000 0.443 18 Q N -0.690 119.188 119.800 0.130 0.000 2.050 18 Q HA -0.143 4.202 4.340 0.008 0.000 0.202 18 Q C 2.502 178.531 176.000 0.049 0.000 0.980 18 Q CA 1.473 57.329 55.803 0.090 0.000 0.840 18 Q CB -0.399 28.390 28.738 0.085 0.000 0.898 18 Q HN 0.681 nan 8.270 nan 0.000 0.424 19 A N 0.598 123.442 122.820 0.039 0.000 1.883 19 A HA -0.218 4.106 4.320 0.008 0.000 0.217 19 A C 1.880 179.447 177.584 -0.028 0.000 1.186 19 A CA 1.387 53.429 52.037 0.009 0.000 0.624 19 A CB -0.874 18.138 19.000 0.019 0.000 0.822 19 A HN 0.466 nan 8.150 nan 0.000 0.444 20 F N 0.956 120.775 119.950 -0.218 0.000 2.134 20 F HA -0.054 4.477 4.527 0.007 0.000 0.299 20 F C 2.517 178.224 175.800 -0.155 0.000 1.097 20 F CA 1.162 58.977 58.000 -0.309 0.000 1.264 20 F CB -0.501 38.240 39.000 -0.432 0.000 1.001 20 F HN 0.255 nan 8.300 nan 0.000 0.479 21 A N 0.498 123.262 122.820 -0.094 0.000 1.883 21 A HA -0.265 4.060 4.320 0.008 0.000 0.217 21 A C 1.997 179.468 177.584 -0.188 0.000 1.186 21 A CA 2.277 54.225 52.037 -0.148 0.000 0.624 21 A CB -1.266 17.737 19.000 0.005 0.000 0.822 21 A HN 0.625 nan 8.150 nan 0.000 0.444 22 N N -0.869 117.762 118.700 -0.116 0.000 2.171 22 N HA -0.108 4.637 4.740 0.008 0.000 0.184 22 N C 1.864 177.309 175.510 -0.108 0.000 1.021 22 N CA 1.797 54.794 53.050 -0.090 0.000 0.854 22 N CB -0.221 38.241 38.487 -0.042 0.000 0.994 22 N HN 0.690 nan 8.380 nan 0.000 0.426 23 T N -2.336 112.141 114.554 -0.129 0.000 3.014 23 T HA 0.106 4.461 4.350 0.008 0.000 0.263 23 T C 1.726 176.339 174.700 -0.144 0.000 1.078 23 T CA 0.504 62.543 62.100 -0.102 0.000 1.135 23 T CB -0.111 68.725 68.868 -0.053 0.000 0.895 23 T HN -0.083 nan 8.240 nan 0.000 0.480 24 V N 0.569 120.295 119.914 -0.313 0.000 2.721 24 V HA 0.323 4.447 4.120 0.008 0.000 0.236 24 V C 2.583 178.544 176.094 -0.221 0.000 1.116 24 V CA 0.230 62.337 62.300 -0.321 0.000 1.148 24 V CB -0.541 30.840 31.823 -0.738 0.000 0.886 24 V HN 0.288 nan 8.190 nan 0.000 0.490 25 L N 1.336 122.303 121.223 -0.427 0.000 2.141 25 L HA -0.137 4.208 4.340 0.008 0.000 0.209 25 L C 2.793 179.520 176.870 -0.239 0.000 1.094 25 L CA 1.978 56.640 54.840 -0.296 0.000 0.763 25 L CB -1.023 40.887 42.059 -0.248 0.000 0.908 25 L HN 0.631 nan 8.230 nan 0.000 0.437 26 T N -2.754 111.689 114.554 -0.185 0.000 2.849 26 T HA -0.234 4.121 4.350 0.008 0.000 0.270 26 T C 1.639 176.245 174.700 -0.157 0.000 1.066 26 T CA 1.144 63.156 62.100 -0.146 0.000 1.130 26 T CB -0.264 68.540 68.868 -0.107 0.000 0.864 26 T HN 0.329 nan 8.240 nan 0.000 0.481 27 K N 0.820 121.142 120.400 -0.129 0.000 2.426 27 K HA 0.439 4.763 4.320 0.008 0.000 0.193 27 K C 2.518 178.964 176.600 -0.257 0.000 1.028 27 K CA 0.434 56.683 56.287 -0.062 0.000 1.047 27 K CB -0.075 32.519 32.500 0.157 0.000 0.821 27 K HN 0.446 nan 8.250 nan 0.000 0.513 28 A N 0.898 123.321 122.820 -0.661 0.000 1.930 28 A HA -0.147 4.178 4.320 0.008 0.000 0.217 28 A C 2.225 179.395 177.584 -0.691 0.000 1.175 28 A CA 1.675 53.053 52.037 -1.098 0.000 0.627 28 A CB -0.510 17.959 19.000 -0.885 0.000 0.815 28 A HN 0.216 nan 8.150 nan 0.000 0.443 29 S N -0.259 115.018 115.700 -0.705 0.000 2.359 29 S HA -0.112 4.362 4.470 0.008 0.000 0.224 29 S C 2.210 176.363 174.600 -0.744 0.000 1.035 29 S CA 1.594 59.126 58.200 -1.114 0.000 1.018 29 S CB -0.501 62.352 63.200 -0.578 0.000 0.876 29 S HN 0.856 nan 8.310 nan 0.000 0.448 30 A N 1.215 123.802 122.820 -0.389 0.000 1.986 30 A HA -0.150 4.175 4.320 0.008 0.000 0.220 30 A C 2.049 179.533 177.584 -0.167 0.000 1.171 30 A CA 1.814 53.721 52.037 -0.217 0.000 0.640 30 A CB -0.443 18.488 19.000 -0.115 0.000 0.811 30 A HN 0.588 nan 8.150 nan 0.000 0.451 31 E N -1.080 119.020 120.200 -0.166 0.000 2.099 31 E HA -0.061 4.294 4.350 0.008 0.000 0.191 31 E C 1.952 178.559 176.600 0.012 0.000 0.962 31 E CA 1.458 57.851 56.400 -0.012 0.000 0.826 31 E CB -0.713 29.090 29.700 0.172 0.000 0.788 31 E HN 0.966 nan 8.360 nan 0.000 0.461 32 Y N 0.261 120.556 120.300 -0.009 0.000 2.337 32 Y HA 0.184 4.738 4.550 0.008 0.000 0.293 32 Y C 2.255 178.155 175.900 0.000 0.000 1.123 32 Y CA 0.790 58.893 58.100 0.005 0.000 1.201 32 Y CB -0.450 38.012 38.460 0.002 0.000 1.011 32 Y HN -0.215 nan 8.280 nan 0.000 0.545 33 S N 0.538 116.166 115.700 -0.120 0.000 2.440 33 S HA -0.186 4.289 4.470 0.008 0.000 0.238 33 S C 1.942 176.551 174.600 0.015 0.000 1.010 33 S CA 1.827 60.009 58.200 -0.030 0.000 0.972 33 S CB -0.709 62.391 63.200 -0.166 0.000 0.774 33 S HN 0.822 nan 8.310 nan 0.000 0.501 34 T N -0.983 113.575 114.554 0.007 0.000 3.081 34 T HA 0.123 4.478 4.350 0.008 0.000 0.255 34 T C 0.694 175.418 174.700 0.040 0.000 1.113 34 T CA 0.047 62.156 62.100 0.015 0.000 1.082 34 T CB 0.011 68.881 68.868 0.003 0.000 0.939 34 T HN 0.085 nan 8.240 nan 0.000 0.506 35 Q N 1.077 120.919 119.800 0.070 0.000 2.368 35 Q HA 0.385 4.730 4.340 0.008 0.000 0.237 35 Q C 0.692 176.732 176.000 0.068 0.000 0.987 35 Q CA -0.020 55.828 55.803 0.074 0.000 0.896 35 Q CB 1.376 30.175 28.738 0.100 0.000 1.241 35 Q HN 0.356 nan 8.270 nan 0.000 0.485 36 K N 0.265 120.699 120.400 0.056 0.000 2.354 36 K HA 0.012 4.337 4.320 0.008 0.000 0.194 36 K C -0.246 176.383 176.600 0.049 0.000 1.038 36 K CA 0.427 56.741 56.287 0.046 0.000 1.052 36 K CB 0.640 33.161 32.500 0.035 0.000 0.861 36 K HN 0.647 nan 8.250 nan 0.000 0.535 37 D N -1.909 118.527 120.400 0.060 0.000 2.596 37 D HA -0.022 4.623 4.640 0.008 0.000 0.262 37 D C 0.545 176.892 176.300 0.078 0.000 1.210 37 D CA -0.612 53.425 54.000 0.061 0.000 0.873 37 D CB 1.015 41.848 40.800 0.055 0.000 1.408 37 D HN -0.267 nan 8.370 nan 0.000 0.441 38 Q N -0.358 119.488 119.800 0.076 0.000 2.045 38 Q HA -0.139 4.206 4.340 0.008 0.000 0.206 38 Q C 1.907 177.988 176.000 0.135 0.000 0.991 38 Q CA 2.029 57.884 55.803 0.087 0.000 0.851 38 Q CB -0.493 28.284 28.738 0.066 0.000 0.911 38 Q HN 0.514 nan 8.270 nan 0.000 0.418 39 L N -0.160 121.144 121.223 0.135 0.000 2.042 39 L HA -0.165 4.179 4.340 0.008 0.000 0.210 39 L C 2.101 179.074 176.870 0.171 0.000 1.076 39 L CA 2.279 57.216 54.840 0.163 0.000 0.749 39 L CB -0.863 41.229 42.059 0.054 0.000 0.893 39 L HN 0.186 nan 8.230 nan 0.000 0.432 40 S N -0.387 115.380 115.700 0.112 0.000 2.368 40 S HA -0.172 4.303 4.470 0.008 0.000 0.225 40 S C 1.967 176.648 174.600 0.135 0.000 1.030 40 S CA 1.430 59.689 58.200 0.098 0.000 0.999 40 S CB -0.361 62.883 63.200 0.073 0.000 0.844 40 S HN 0.476 nan 8.310 nan 0.000 0.459 41 R N 0.008 120.602 120.500 0.156 0.000 2.073 41 R HA -0.071 4.273 4.340 0.008 0.000 0.234 41 R C 2.103 178.535 176.300 0.221 0.000 1.134 41 R CA 1.483 57.690 56.100 0.178 0.000 0.952 41 R CB -0.570 29.805 30.300 0.125 0.000 0.850 41 R HN 0.387 nan 8.270 nan 0.000 0.433 42 F N 2.400 122.407 119.950 0.095 0.000 2.065 42 F HA -0.267 4.264 4.527 0.006 0.000 0.298 42 F C 2.196 178.175 175.800 0.298 0.000 1.112 42 F CA 1.763 59.859 58.000 0.159 0.000 1.212 42 F CB -0.505 38.561 39.000 0.112 0.000 0.975 42 F HN -0.020 nan 8.300 nan 0.000 0.476 43 Q N -0.162 119.699 119.800 0.101 0.000 2.181 43 Q HA -0.185 4.160 4.340 0.008 0.000 0.205 43 Q C 2.301 178.281 176.000 -0.033 0.000 0.980 43 Q CA 1.535 57.334 55.803 -0.007 0.000 0.862 43 Q CB -0.544 28.214 28.738 0.033 0.000 0.905 43 Q HN 0.542 nan 8.270 nan 0.000 0.429 44 A N 0.679 123.544 122.820 0.074 0.000 2.121 44 A HA -0.125 4.200 4.320 0.008 0.000 0.218 44 A C 2.100 179.823 177.584 0.232 0.000 1.154 44 A CA 1.564 53.679 52.037 0.130 0.000 0.679 44 A CB -0.523 18.587 19.000 0.182 0.000 0.795 44 A HN 0.495 nan 8.150 nan 0.000 0.458 45 T N -3.496 111.186 114.554 0.213 0.000 3.081 45 T HA 0.063 4.418 4.350 0.008 0.000 0.250 45 T C 1.700 176.564 174.700 0.273 0.000 1.100 45 T CA 0.580 62.902 62.100 0.369 0.000 1.038 45 T CB -0.221 68.838 68.868 0.318 0.000 0.962 45 T HN 0.489 nan 8.240 nan 0.000 0.516 46 R N 2.041 122.444 120.500 -0.163 0.000 2.113 46 R HA -0.068 4.277 4.340 0.008 0.000 0.244 46 R C -0.856 175.272 176.300 -0.286 0.000 1.142 46 R CA 1.926 57.603 56.100 -0.704 0.000 0.953 46 R CB -1.208 28.349 30.300 -1.237 0.000 0.860 46 R HN 0.351 nan 8.270 nan 0.000 0.438 47 P HA -0.115 nan 4.420 nan 0.000 0.220 47 P C 0.473 177.588 177.300 -0.309 0.000 1.148 47 P CA 1.301 64.211 63.100 -0.315 0.000 0.803 47 P CB -0.041 31.369 31.700 -0.483 0.000 0.782 48 F N -3.087 116.911 119.950 0.081 0.000 2.234 48 F HA -0.044 4.487 4.527 0.007 0.000 0.296 48 F C 2.416 178.392 175.800 0.293 0.000 1.089 48 F CA 0.746 58.842 58.000 0.161 0.000 1.343 48 F CB -1.305 37.777 39.000 0.137 0.000 1.040 48 F HN -0.146 nan 8.300 nan 0.000 0.498 49 Y N 1.405 121.910 120.300 0.342 0.000 2.181 49 Y HA -0.278 4.277 4.550 0.009 0.000 0.288 49 Y C 2.744 178.776 175.900 0.220 0.000 1.146 49 Y CA 1.798 60.098 58.100 0.333 0.000 1.164 49 Y CB -0.328 38.416 38.460 0.474 0.000 0.982 49 Y HN -0.065 nan 8.280 nan 0.000 0.515 50 R N 0.733 121.357 120.500 0.207 0.000 2.096 50 R HA -0.184 4.161 4.340 0.008 0.000 0.240 50 R C 1.984 178.327 176.300 0.072 0.000 1.139 50 R CA 2.135 58.280 56.100 0.074 0.000 0.952 50 R CB -0.501 29.790 30.300 -0.016 0.000 0.854 50 R HN 0.245 nan 8.270 nan 0.000 0.436 51 E N 0.086 120.369 120.200 0.138 0.000 2.150 51 E HA -0.119 4.236 4.350 0.008 0.000 0.193 51 E C 1.858 178.659 176.600 0.334 0.000 0.985 51 E CA 1.256 57.827 56.400 0.285 0.000 0.814 51 E CB -0.255 29.648 29.700 0.339 0.000 0.752 51 E HN 0.524 nan 8.360 nan 0.000 0.466 52 A N 0.869 123.785 122.820 0.160 0.000 1.873 52 A HA -0.129 4.196 4.320 0.008 0.000 0.215 52 A C 2.607 180.074 177.584 -0.194 0.000 1.186 52 A CA 1.368 53.259 52.037 -0.243 0.000 0.616 52 A CB -0.691 18.196 19.000 -0.188 0.000 0.823 52 A HN 0.129 nan 8.150 nan 0.000 0.442 53 V N 0.151 119.962 119.914 -0.173 0.000 2.255 53 V HA -0.300 3.825 4.120 0.008 0.000 0.247 53 V C 2.658 178.734 176.094 -0.031 0.000 1.051 53 V CA 2.416 64.648 62.300 -0.112 0.000 1.018 53 V CB -0.835 30.938 31.823 -0.083 0.000 0.641 53 V HN 0.636 nan 8.190 nan 0.000 0.445 54 R N -0.737 119.773 120.500 0.016 0.000 2.105 54 R HA -0.191 4.154 4.340 0.008 0.000 0.239 54 R C 2.097 178.385 176.300 -0.018 0.000 1.135 54 R CA 1.800 57.907 56.100 0.012 0.000 0.967 54 R CB -0.242 30.081 30.300 0.039 0.000 0.861 54 R HN 0.621 nan 8.270 nan 0.000 0.442 55 H N -1.446 117.606 119.070 -0.030 0.000 2.556 55 H HA 0.160 4.720 4.556 0.008 0.000 0.268 55 H C 0.944 176.281 175.328 0.016 0.000 0.996 55 H CA 0.867 56.925 56.048 0.016 0.000 1.157 55 H CB 0.522 30.220 29.762 -0.108 0.000 1.355 55 H HN 0.558 nan 8.280 nan 0.000 0.597 56 G N 0.240 109.058 108.800 0.030 0.000 2.143 56 G HA2 -0.300 3.665 3.960 0.008 0.000 0.248 56 G HA3 -0.300 3.665 3.960 0.008 0.000 0.248 56 G C 0.983 175.862 174.900 -0.036 0.000 0.991 56 G CA 0.510 45.600 45.100 -0.017 0.000 0.689 56 G HN 0.451 nan 8.290 nan 0.000 0.522 57 L N -0.273 120.913 121.223 -0.061 0.000 2.313 57 L HA 0.127 4.471 4.340 0.008 0.000 0.214 57 L C 2.600 179.448 176.870 -0.037 0.000 1.119 57 L CA 0.332 55.130 54.840 -0.071 0.000 0.809 57 L CB -0.280 41.676 42.059 -0.171 0.000 0.933 57 L HN 0.270 nan 8.230 nan 0.000 0.449 58 I N -0.167 120.379 120.570 -0.041 0.000 2.480 58 I HA -0.183 3.992 4.170 0.008 0.000 0.251 58 I C 2.406 178.567 176.117 0.073 0.000 1.124 58 I CA 1.174 62.497 61.300 0.038 0.000 1.444 58 I CB -0.882 37.151 38.000 0.056 0.000 1.098 58 I HN 0.221 nan 8.210 nan 0.000 0.428 59 K N 1.377 121.801 120.400 0.041 0.000 2.152 59 K HA -0.102 4.223 4.320 0.008 0.000 0.206 59 K C 1.907 178.516 176.600 0.014 0.000 1.048 59 K CA 1.400 57.710 56.287 0.038 0.000 0.933 59 K CB 0.023 32.530 32.500 0.011 0.000 0.721 59 K HN 0.260 nan 8.250 nan 0.000 0.447 60 A N 0.362 123.180 122.820 -0.004 0.000 2.239 60 A HA -0.054 4.271 4.320 0.008 0.000 0.209 60 A C 1.294 178.878 177.584 -0.001 0.000 1.171 60 A CA 0.642 52.668 52.037 -0.018 0.000 0.768 60 A CB -0.010 18.971 19.000 -0.032 0.000 0.790 60 A HN 0.277 nan 8.150 nan 0.000 0.478 61 Q N -0.563 119.248 119.800 0.018 0.000 2.360 61 Q HA 0.192 4.536 4.340 0.008 0.000 0.202 61 Q C -0.331 175.667 176.000 -0.004 0.000 0.915 61 Q CA 0.386 56.199 55.803 0.016 0.000 0.943 61 Q CB 0.271 29.030 28.738 0.035 0.000 1.064 61 Q HN 0.366 nan 8.270 nan 0.000 0.511 62 V N 2.308 122.222 119.914 -0.000 0.000 2.540 62 V HA 0.337 4.462 4.120 0.008 0.000 0.302 62 V C -2.376 173.709 176.094 -0.016 0.000 1.035 62 V CA -2.321 59.975 62.300 -0.006 0.000 0.873 62 V CB 1.939 33.774 31.823 0.020 0.000 0.992 62 V HN -0.060 nan 8.190 nan 0.000 0.428 63 P HA 0.184 nan 4.420 nan 0.000 0.265 63 P C 1.178 178.462 177.300 -0.026 0.000 1.187 63 P CA 0.222 63.305 63.100 -0.028 0.000 0.766 63 P CB 0.674 32.359 31.700 -0.025 0.000 0.820 64 I N 4.479 125.027 120.570 -0.038 0.000 2.113 64 I HA -0.248 3.927 4.170 0.008 0.000 0.242 64 I C -0.599 175.505 176.117 -0.023 0.000 1.064 64 I CA 2.106 63.385 61.300 -0.035 0.000 1.320 64 I CB -1.722 36.249 38.000 -0.048 0.000 1.028 64 I HN 0.464 nan 8.210 nan 0.000 0.406 65 P HA -0.127 nan 4.420 nan 0.000 0.223 65 P C 1.133 178.428 177.300 -0.007 0.000 1.144 65 P CA 1.090 64.182 63.100 -0.014 0.000 0.783 65 P CB 0.055 31.746 31.700 -0.014 0.000 0.771 66 L N -2.285 118.935 121.223 -0.005 0.000 2.667 66 L HA 0.398 4.743 4.340 0.008 0.000 0.232 66 L C 1.598 178.476 176.870 0.013 0.000 1.138 66 L CA 0.668 55.511 54.840 0.005 0.000 0.921 66 L CB -1.143 40.919 42.059 0.005 0.000 1.180 66 L HN 0.116 nan 8.230 nan 0.000 0.487 67 G N -1.501 107.302 108.800 0.005 0.000 2.157 67 G HA2 -0.212 3.753 3.960 0.008 0.000 0.239 67 G HA3 -0.212 3.753 3.960 0.008 0.000 0.239 67 G C 0.718 175.623 174.900 0.007 0.000 0.982 67 G CA 0.010 45.114 45.100 0.007 0.000 0.650 67 G HN 0.627 nan 8.290 nan 0.000 0.527 68 G N -1.034 107.768 108.800 0.003 0.000 2.543 68 G HA2 0.637 4.602 3.960 0.008 0.000 0.267 68 G HA3 0.637 4.602 3.960 0.008 0.000 0.267 68 G C 0.990 175.876 174.900 -0.023 0.000 1.406 68 G CA 1.077 46.177 45.100 0.000 0.000 1.048 68 G HN 1.186 nan 8.290 nan 0.000 0.548 69 T N -2.853 111.680 114.554 -0.035 0.000 3.058 69 T HA 0.290 4.644 4.350 0.008 0.000 0.278 69 T C 0.980 175.627 174.700 -0.089 0.000 0.974 69 T CA -0.211 61.851 62.100 -0.063 0.000 0.893 69 T CB -0.164 68.664 68.868 -0.067 0.000 1.138 69 T HN 0.365 nan 8.240 nan 0.000 0.529 70 M N 2.637 122.194 119.600 -0.072 0.000 2.390 70 M HA 0.109 4.594 4.480 0.008 0.000 0.353 70 M C 0.828 177.041 176.300 -0.145 0.000 1.623 70 M CA 0.618 55.866 55.300 -0.087 0.000 1.065 70 M CB 0.435 33.006 32.600 -0.049 0.000 2.025 70 M HN 0.214 nan 8.290 nan 0.000 0.461 71 E N 2.253 122.292 120.200 -0.268 0.000 2.170 71 E HA 0.028 4.383 4.350 0.008 0.000 0.191 71 E C 0.119 176.541 176.600 -0.296 0.000 0.981 71 E CA 0.637 56.779 56.400 -0.429 0.000 0.830 71 E CB 0.287 29.424 29.700 -0.938 0.000 0.775 71 E HN 0.845 nan 8.360 nan 0.000 0.470 72 S N -1.261 114.347 115.700 -0.153 0.000 2.645 72 S HA 0.129 4.603 4.470 0.008 0.000 0.268 72 S C -0.098 174.531 174.600 0.050 0.000 1.110 72 S CA -0.790 57.421 58.200 0.019 0.000 0.823 72 S CB 0.557 63.835 63.200 0.131 0.000 1.091 72 S HN -0.040 nan 8.310 nan 0.000 0.466 73 L N 1.548 122.782 121.223 0.018 0.000 2.291 73 L HA 0.178 4.522 4.340 0.008 0.000 0.214 73 L C 2.533 179.384 176.870 -0.033 0.000 1.120 73 L CA 1.265 56.110 54.840 0.008 0.000 0.799 73 L CB -1.054 41.010 42.059 0.009 0.000 0.925 73 L HN 0.735 nan 8.230 nan 0.000 0.446 74 V N -1.152 118.695 119.914 -0.112 0.000 2.358 74 V HA -0.299 3.825 4.120 0.008 0.000 0.246 74 V C 2.415 178.337 176.094 -0.287 0.000 1.047 74 V CA 1.505 63.590 62.300 -0.359 0.000 1.035 74 V CB -0.663 30.827 31.823 -0.555 0.000 0.658 74 V HN 0.450 nan 8.190 nan 0.000 0.452 75 H N 0.063 119.024 119.070 -0.183 0.000 2.319 75 H HA -0.210 4.351 4.556 0.008 0.000 0.299 75 H C 2.315 177.619 175.328 -0.040 0.000 1.092 75 H CA 2.079 58.065 56.048 -0.102 0.000 1.302 75 H CB -0.150 29.567 29.762 -0.074 0.000 1.373 75 H HN 0.444 nan 8.280 nan 0.000 0.497 76 E N 0.349 120.612 120.200 0.106 0.000 2.085 76 E HA -0.158 4.197 4.350 0.008 0.000 0.194 76 E C 2.255 178.912 176.600 0.096 0.000 0.994 76 E CA 1.665 58.117 56.400 0.086 0.000 0.801 76 E CB -0.191 29.545 29.700 0.059 0.000 0.743 76 E HN 0.290 nan 8.360 nan 0.000 0.453 77 S N -0.356 115.390 115.700 0.076 0.000 2.368 77 S HA -0.084 4.391 4.470 0.008 0.000 0.224 77 S C 1.939 176.667 174.600 0.214 0.000 1.029 77 S CA 1.172 59.464 58.200 0.153 0.000 0.988 77 S CB -0.302 63.023 63.200 0.210 0.000 0.838 77 S HN 0.290 nan 8.310 nan 0.000 0.462 78 I N 1.344 122.010 120.570 0.160 0.000 2.142 78 I HA -0.206 3.969 4.170 0.008 0.000 0.240 78 I C 2.057 178.284 176.117 0.184 0.000 1.078 78 I CA 1.237 62.653 61.300 0.193 0.000 1.343 78 I CB -0.433 37.616 38.000 0.083 0.000 1.046 78 I HN 0.241 nan 8.210 nan 0.000 0.405 79 I N 0.504 121.171 120.570 0.161 0.000 2.118 79 I HA -0.344 3.831 4.170 0.008 0.000 0.241 79 I C 2.470 178.721 176.117 0.224 0.000 1.070 79 I CA 1.694 63.104 61.300 0.184 0.000 1.327 79 I CB -0.403 37.695 38.000 0.164 0.000 1.034 79 I HN 0.214 nan 8.210 nan 0.000 0.405 80 L N 0.115 121.474 121.223 0.227 0.000 2.083 80 L HA -0.222 4.122 4.340 0.008 0.000 0.209 80 L C 2.618 179.689 176.870 0.335 0.000 1.083 80 L CA 1.400 56.421 54.840 0.302 0.000 0.752 80 L CB -0.662 41.507 42.059 0.183 0.000 0.899 80 L HN 0.339 nan 8.230 nan 0.000 0.433 81 E N 0.160 120.499 120.200 0.231 0.000 2.077 81 E HA -0.238 4.117 4.350 0.008 0.000 0.193 81 E C 2.030 178.770 176.600 0.234 0.000 0.989 81 E CA 1.171 57.698 56.400 0.212 0.000 0.800 81 E CB 0.209 30.017 29.700 0.181 0.000 0.746 81 E HN 0.378 nan 8.360 nan 0.000 0.452 82 E N 0.387 120.718 120.200 0.220 0.000 2.072 82 E HA -0.159 4.196 4.350 0.008 0.000 0.191 82 E C 2.176 178.890 176.600 0.189 0.000 0.985 82 E CA 0.505 57.017 56.400 0.187 0.000 0.801 82 E CB -0.287 29.516 29.700 0.171 0.000 0.750 82 E HN 0.234 nan 8.360 nan 0.000 0.452 83 L N -0.067 121.296 121.223 0.232 0.000 2.012 83 L HA -0.141 4.203 4.340 0.008 0.000 0.210 83 L C 2.285 179.216 176.870 0.103 0.000 1.073 83 L CA 1.536 56.484 54.840 0.179 0.000 0.748 83 L CB -0.949 41.242 42.059 0.221 0.000 0.891 83 L HN 0.073 nan 8.230 nan 0.000 0.431 84 F N -0.792 119.241 119.950 0.138 0.000 2.325 84 F HA -0.042 4.489 4.527 0.007 0.000 0.299 84 F C 2.344 178.211 175.800 0.111 0.000 1.090 84 F CA 0.787 58.872 58.000 0.140 0.000 1.392 84 F CB -0.755 38.334 39.000 0.148 0.000 1.053 84 F HN 0.055 nan 8.300 nan 0.000 0.521 85 A N -0.650 122.314 122.820 0.240 0.000 2.076 85 A HA -0.074 4.250 4.320 0.008 0.000 0.220 85 A C 2.114 179.745 177.584 0.078 0.000 1.160 85 A CA 1.989 54.115 52.037 0.149 0.000 0.653 85 A CB -0.715 18.365 19.000 0.132 0.000 0.801 85 A HN 0.219 nan 8.150 nan 0.000 0.455 86 V N -1.713 118.232 119.914 0.050 0.000 2.840 86 V HA 0.209 4.333 4.120 0.008 0.000 0.234 86 V C 0.284 176.356 176.094 -0.036 0.000 1.159 86 V CA 1.050 63.347 62.300 -0.004 0.000 1.194 86 V CB 0.391 32.205 31.823 -0.015 0.000 0.971 86 V HN 0.519 nan 8.190 nan 0.000 0.494 87 E N -0.295 119.865 120.200 -0.066 0.000 2.404 87 E HA 0.323 4.677 4.350 0.008 0.000 0.298 87 E C -2.590 173.882 176.600 -0.214 0.000 0.908 87 E CA -1.520 54.821 56.400 -0.097 0.000 0.808 87 E CB 2.016 31.665 29.700 -0.085 0.000 1.380 87 E HN 0.062 nan 8.360 nan 0.000 0.392 88 P HA 0.071 nan 4.420 nan 0.000 0.226 88 P C -0.134 177.053 177.300 -0.188 0.000 1.153 88 P CA 0.571 63.406 63.100 -0.441 0.000 0.777 88 P CB 0.229 31.914 31.700 -0.025 0.000 0.794 89 A N -0.458 122.296 122.820 -0.109 0.000 2.511 89 A HA 0.269 4.594 4.320 0.008 0.000 0.242 89 A C 1.326 178.940 177.584 0.050 0.000 1.069 89 A CA 1.185 53.190 52.037 -0.054 0.000 0.763 89 A CB -0.921 17.994 19.000 -0.141 0.000 1.001 89 A HN 0.210 nan 8.150 nan 0.000 0.498 90 T N 1.528 116.196 114.554 0.191 0.000 12.380 90 T HA -0.303 4.052 4.350 0.008 0.000 0.415 90 T C 1.903 176.791 174.700 0.313 0.000 1.471 90 T CA 2.296 64.604 62.100 0.347 0.000 2.420 90 T CB -1.862 67.245 68.868 0.399 0.000 2.818 90 T HN 0.925 nan 8.240 nan 0.000 0.798 91 S N 0.753 116.530 115.700 0.129 0.000 2.372 91 S HA -0.130 4.345 4.470 0.008 0.000 0.227 91 S C 1.780 176.519 174.600 0.231 0.000 1.044 91 S CA 1.845 60.073 58.200 0.046 0.000 1.050 91 S CB -0.417 62.489 63.200 -0.490 0.000 0.901 91 S HN 0.573 nan 8.310 nan 0.000 0.447 92 I N 1.861 122.566 120.570 0.225 0.000 2.286 92 I HA -0.194 3.981 4.170 0.008 0.000 0.248 92 I C 2.088 178.401 176.117 0.327 0.000 1.115 92 I CA 1.492 63.042 61.300 0.417 0.000 1.392 92 I CB -0.658 37.553 38.000 0.352 0.000 1.065 92 I HN 0.231 nan 8.210 nan 0.000 0.418 93 T N 0.869 115.620 114.554 0.328 0.000 2.777 93 T HA -0.107 4.248 4.350 0.008 0.000 0.266 93 T C 1.976 176.921 174.700 0.408 0.000 1.040 93 T CA 1.950 64.240 62.100 0.317 0.000 1.141 93 T CB -0.417 68.662 68.868 0.352 0.000 0.868 93 T HN 0.321 nan 8.240 nan 0.000 0.444 94 I N 0.721 121.584 120.570 0.488 0.000 2.099 94 I HA -0.157 4.017 4.170 0.008 0.000 0.239 94 I C 2.607 178.887 176.117 0.273 0.000 1.066 94 I CA 1.071 62.612 61.300 0.402 0.000 1.324 94 I CB -0.603 37.565 38.000 0.280 0.000 1.037 94 I HN 0.076 nan 8.210 nan 0.000 0.401 95 V N 0.884 120.958 119.914 0.266 0.000 2.490 95 V HA -0.239 3.886 4.120 0.008 0.000 0.250 95 V C 2.557 178.721 176.094 0.117 0.000 1.061 95 V CA 1.991 64.403 62.300 0.187 0.000 1.064 95 V CB -0.302 31.654 31.823 0.223 0.000 0.670 95 V HN 0.465 nan 8.190 nan 0.000 0.461 96 A N -1.251 121.655 122.820 0.143 0.000 1.969 96 A HA -0.161 4.164 4.320 0.008 0.000 0.218 96 A C 2.318 179.919 177.584 0.027 0.000 1.169 96 A CA 2.245 54.322 52.037 0.066 0.000 0.635 96 A CB -0.857 18.187 19.000 0.074 0.000 0.810 96 A HN 0.519 nan 8.150 nan 0.000 0.445 97 T N 0.156 114.765 114.554 0.092 0.000 2.737 97 T HA -0.002 4.353 4.350 0.008 0.000 0.265 97 T C 2.267 176.944 174.700 -0.039 0.000 1.038 97 T CA 1.496 63.637 62.100 0.069 0.000 1.144 97 T CB -0.424 68.599 68.868 0.259 0.000 0.866 97 T HN 0.588 nan 8.240 nan 0.000 0.434 98 A N 1.426 124.247 122.820 0.002 0.000 1.892 98 A HA -0.093 4.231 4.320 0.008 0.000 0.218 98 A C 2.237 179.753 177.584 -0.113 0.000 1.188 98 A CA 1.604 53.613 52.037 -0.048 0.000 0.631 98 A CB -0.937 18.062 19.000 -0.002 0.000 0.822 98 A HN 0.424 nan 8.150 nan 0.000 0.447 99 L N 0.136 121.285 121.223 -0.123 0.000 2.017 99 L HA -0.045 4.300 4.340 0.008 0.000 0.208 99 L C 2.409 179.133 176.870 -0.244 0.000 1.073 99 L CA 2.447 57.159 54.840 -0.213 0.000 0.745 99 L CB -1.136 40.774 42.059 -0.249 0.000 0.894 99 L HN 0.307 nan 8.230 nan 0.000 0.432 100 G N -0.615 108.068 108.800 -0.194 0.000 2.432 100 G HA2 -0.218 3.747 3.960 0.008 0.000 0.219 100 G HA3 -0.218 3.747 3.960 0.008 0.000 0.219 100 G C 1.557 176.316 174.900 -0.236 0.000 1.135 100 G CA 1.050 46.034 45.100 -0.194 0.000 0.767 100 G HN 0.455 nan 8.290 nan 0.000 0.550 101 L N -0.050 121.011 121.223 -0.269 0.000 2.313 101 L HA 0.072 4.417 4.340 0.008 0.000 0.214 101 L C 2.908 179.656 176.870 -0.202 0.000 1.119 101 L CA 0.057 54.725 54.840 -0.286 0.000 0.809 101 L CB -0.277 41.586 42.059 -0.327 0.000 0.933 101 L HN 0.127 nan 8.230 nan 0.000 0.449 102 M N 0.074 119.558 119.600 -0.192 0.000 2.108 102 M HA -0.114 4.371 4.480 0.008 0.000 0.261 102 M C -0.183 176.021 176.300 -0.160 0.000 1.066 102 M CA 1.999 57.200 55.300 -0.165 0.000 1.107 102 M CB -1.947 30.549 32.600 -0.173 0.000 1.356 102 M HN 0.046 nan 8.290 nan 0.000 0.406 103 P HA -0.081 nan 4.420 nan 0.000 0.218 103 P C 1.878 179.091 177.300 -0.144 0.000 1.148 103 P CA 1.069 64.070 63.100 -0.164 0.000 0.822 103 P CB -0.090 31.504 31.700 -0.177 0.000 0.784 104 V N -0.662 119.165 119.914 -0.145 0.000 2.488 104 V HA -0.158 3.967 4.120 0.008 0.000 0.246 104 V C 2.320 178.368 176.094 -0.078 0.000 1.046 104 V CA 1.314 63.547 62.300 -0.112 0.000 1.053 104 V CB -0.945 30.820 31.823 -0.097 0.000 0.679 104 V HN 0.049 nan 8.190 nan 0.000 0.458 105 I N -0.306 120.212 120.570 -0.086 0.000 2.361 105 I HA -0.219 3.955 4.170 0.008 0.000 0.251 105 I C 2.023 178.101 176.117 -0.064 0.000 1.133 105 I CA 1.632 62.892 61.300 -0.065 0.000 1.413 105 I CB -0.120 37.837 38.000 -0.073 0.000 1.073 105 I HN 0.270 nan 8.210 nan 0.000 0.424 106 L N 0.269 121.442 121.223 -0.084 0.000 2.529 106 L HA 0.047 4.392 4.340 0.008 0.000 0.223 106 L C 1.568 178.384 176.870 -0.089 0.000 1.113 106 L CA -0.437 54.350 54.840 -0.089 0.000 0.861 106 L CB -0.268 41.723 42.059 -0.113 0.000 1.012 106 L HN 0.453 nan 8.230 nan 0.000 0.461 107 C N -0.340 118.910 119.300 -0.084 0.000 2.639 107 C HA 0.164 4.629 4.460 0.008 0.000 0.360 107 C C 1.167 176.124 174.990 -0.055 0.000 1.351 107 C CA -0.417 58.554 59.018 -0.077 0.000 2.408 107 C CB 0.304 27.995 27.740 -0.082 0.000 2.517 107 C HN 0.575 nan 8.230 nan 0.000 0.696 108 D N 0.119 120.490 120.400 -0.049 0.000 2.525 108 D HA 0.192 4.837 4.640 0.008 0.000 0.229 108 D C 0.083 176.371 176.300 -0.020 0.000 1.202 108 D CA 0.106 54.085 54.000 -0.034 0.000 0.828 108 D CB -0.314 40.465 40.800 -0.034 0.000 1.008 108 D HN 0.523 nan 8.370 nan 0.000 0.493 109 S N 0.664 116.354 115.700 -0.017 0.000 2.532 109 S HA 0.377 4.851 4.470 0.008 0.000 0.318 109 S C -1.867 172.742 174.600 0.015 0.000 1.083 109 S CA -1.495 56.705 58.200 -0.001 0.000 1.131 109 S CB 1.279 64.477 63.200 -0.003 0.000 0.973 109 S HN -0.200 nan 8.310 nan 0.000 0.468 110 P HA -0.130 nan 4.420 nan 0.000 0.216 110 P C 1.701 179.023 177.300 0.037 0.000 1.150 110 P CA 1.146 64.259 63.100 0.022 0.000 0.837 110 P CB 0.059 31.768 31.700 0.014 0.000 0.786 111 S N -0.986 114.739 115.700 0.041 0.000 2.355 111 S HA -0.128 4.347 4.470 0.008 0.000 0.222 111 S C 1.914 176.570 174.600 0.094 0.000 1.031 111 S CA 0.941 59.172 58.200 0.052 0.000 0.993 111 S CB -1.525 61.703 63.200 0.047 0.000 0.859 111 S HN -0.062 nan 8.310 nan 0.000 0.453 112 L N 1.989 123.287 121.223 0.124 0.000 2.046 112 L HA -0.021 4.324 4.340 0.008 0.000 0.208 112 L C 2.829 179.860 176.870 0.268 0.000 1.077 112 L CA 1.780 56.765 54.840 0.241 0.000 0.747 112 L CB -1.034 41.099 42.059 0.123 0.000 0.896 112 L HN 0.442 nan 8.230 nan 0.000 0.432 113 Q N -1.280 118.601 119.800 0.134 0.000 2.079 113 Q HA -0.250 4.094 4.340 0.008 0.000 0.200 113 Q C 2.080 178.146 176.000 0.110 0.000 0.974 113 Q CA 1.558 57.427 55.803 0.110 0.000 0.840 113 Q CB -0.123 28.645 28.738 0.051 0.000 0.898 113 Q HN 0.484 nan 8.270 nan 0.000 0.430 114 E N 1.436 121.683 120.200 0.078 0.000 2.051 114 E HA -0.200 4.155 4.350 0.008 0.000 0.192 114 E C 1.882 178.502 176.600 0.033 0.000 0.991 114 E CA 1.325 57.754 56.400 0.048 0.000 0.799 114 E CB 0.076 29.793 29.700 0.028 0.000 0.748 114 E HN 0.142 nan 8.360 nan 0.000 0.449 115 K N -0.885 119.522 120.400 0.011 0.000 1.985 115 K HA -0.129 4.195 4.320 0.008 0.000 0.210 115 K C 1.853 178.352 176.600 -0.168 0.000 1.047 115 K CA 1.634 57.841 56.287 -0.133 0.000 0.932 115 K CB -0.256 32.091 32.500 -0.255 0.000 0.716 115 K HN 0.159 nan 8.250 nan 0.000 0.439 116 F N 0.838 120.831 119.950 0.072 0.000 2.416 116 F HA 0.041 4.572 4.527 0.005 0.000 0.296 116 F C 1.779 177.697 175.800 0.198 0.000 1.099 116 F CA 0.561 58.630 58.000 0.114 0.000 1.427 116 F CB 0.125 39.168 39.000 0.072 0.000 1.079 116 F HN -0.020 nan 8.300 nan 0.000 0.536 117 L N -0.494 120.905 121.223 0.293 0.000 2.558 117 L HA -0.023 4.322 4.340 0.008 0.000 0.225 117 L C 2.212 179.264 176.870 0.304 0.000 1.128 117 L CA 0.393 55.412 54.840 0.298 0.000 0.868 117 L CB -0.394 41.759 42.059 0.156 0.000 1.006 117 L HN 0.067 nan 8.230 nan 0.000 0.454 118 K N 1.266 121.775 120.400 0.182 0.000 2.009 118 K HA -0.145 4.179 4.320 0.008 0.000 0.210 118 K C -0.497 176.138 176.600 0.058 0.000 1.049 118 K CA 1.554 57.894 56.287 0.089 0.000 0.929 118 K CB -0.663 31.850 32.500 0.022 0.000 0.714 118 K HN 0.142 nan 8.250 nan 0.000 0.440 119 P HA -0.156 nan 4.420 nan 0.000 0.219 119 P C 0.760 177.926 177.300 -0.224 0.000 1.146 119 P CA 1.353 64.343 63.100 -0.184 0.000 0.808 119 P CB -0.084 31.396 31.700 -0.367 0.000 0.779 120 F N -0.170 119.822 119.950 0.071 0.000 2.558 120 F HA 0.075 4.606 4.527 0.006 0.000 0.298 120 F C 2.118 177.945 175.800 0.044 0.000 1.119 120 F CA 0.634 58.678 58.000 0.074 0.000 1.451 120 F CB -0.801 38.249 39.000 0.084 0.000 1.091 120 F HN -0.115 nan 8.300 nan 0.000 0.563 121 I N -2.725 117.946 120.570 0.169 0.000 3.976 121 I HA 0.183 4.357 4.170 0.008 0.000 0.337 121 I C 1.878 178.020 176.117 0.042 0.000 1.359 121 I CA 0.395 61.750 61.300 0.092 0.000 1.098 121 I CB -0.399 37.647 38.000 0.077 0.000 1.027 121 I HN -0.001 nan 8.210 nan 0.000 0.394 122 S N 1.292 117.007 115.700 0.024 0.000 2.406 122 S HA 0.115 4.590 4.470 0.008 0.000 0.228 122 S C 1.874 176.471 174.600 -0.005 0.000 1.020 122 S CA 0.793 58.993 58.200 -0.001 0.000 0.965 122 S CB -0.706 62.482 63.200 -0.020 0.000 0.798 122 S HN 0.935 nan 8.310 nan 0.000 0.488 123 G N 1.482 110.281 108.800 -0.002 0.000 2.136 123 G HA2 -0.218 3.747 3.960 0.008 0.000 0.242 123 G HA3 -0.218 3.747 3.960 0.008 0.000 0.242 123 G C -0.267 174.626 174.900 -0.013 0.000 0.989 123 G CA 0.306 45.400 45.100 -0.009 0.000 0.682 123 G HN 1.007 nan 8.290 nan 0.000 0.522 124 E N -1.171 119.021 120.200 -0.013 0.000 2.408 124 E HA 0.661 5.015 4.350 0.008 0.000 0.275 124 E C 0.646 177.244 176.600 -0.005 0.000 0.935 124 E CA -0.468 55.925 56.400 -0.012 0.000 0.775 124 E CB 1.703 31.392 29.700 -0.017 0.000 1.277 124 E HN 1.793 nan 8.360 nan 0.000 0.455 125 G N 1.490 110.293 108.800 0.005 0.000 2.642 125 G HA2 -0.231 3.734 3.960 0.008 0.000 0.231 125 G HA3 -0.231 3.734 3.960 0.008 0.000 0.231 125 G C -0.676 174.283 174.900 0.098 0.000 1.338 125 G CA 0.185 45.303 45.100 0.029 0.000 0.883 125 G HN 0.601 nan 8.290 nan 0.000 0.570 126 E N 1.214 121.531 120.200 0.195 0.000 3.935 126 E HA 0.385 4.739 4.350 0.008 0.000 0.226 126 E C -2.437 174.514 176.600 0.584 0.000 1.220 126 E CA -1.133 55.560 56.400 0.489 0.000 1.226 126 E CB 1.542 31.525 29.700 0.473 0.000 1.237 126 E HN 0.530 nan 8.360 nan 0.000 0.417 127 P HA 0.116 nan 4.420 nan 0.000 0.276 127 P C -0.475 177.063 177.300 0.398 0.000 1.230 127 P CA -0.130 63.025 63.100 0.092 0.000 0.776 127 P CB 1.207 32.560 31.700 -0.579 0.000 0.888 128 L N 2.191 123.612 121.223 0.330 0.000 2.346 128 L HA 0.752 5.097 4.340 0.008 0.000 0.274 128 L C 0.304 177.443 176.870 0.449 0.000 1.007 128 L CA -0.852 54.165 54.840 0.294 0.000 0.818 128 L CB 1.991 43.993 42.059 -0.095 0.000 1.284 128 L HN 0.404 nan 8.230 nan 0.000 0.424 129 A N 1.764 124.754 122.820 0.283 0.000 2.380 129 A HA 0.830 5.155 4.320 0.008 0.000 0.315 129 A C -0.865 176.720 177.584 0.003 0.000 1.101 129 A CA -0.516 51.567 52.037 0.076 0.000 0.771 129 A CB 2.044 20.887 19.000 -0.262 0.000 1.287 129 A HN 0.506 nan 8.150 nan 0.000 0.436 130 S N 0.565 116.254 115.700 -0.018 0.000 2.619 130 S HA 0.503 4.978 4.470 0.008 0.000 0.280 130 S C -1.693 172.873 174.600 -0.057 0.000 1.150 130 S CA -0.454 57.728 58.200 -0.031 0.000 0.978 130 S CB 0.996 64.198 63.200 0.003 0.000 1.041 130 S HN 1.134 nan 8.310 nan 0.000 0.485 131 L N 6.102 127.269 121.223 -0.093 0.000 2.268 131 L HA 0.554 4.899 4.340 0.008 0.000 0.289 131 L C -0.416 176.447 176.870 -0.012 0.000 1.064 131 L CA 0.247 55.019 54.840 -0.113 0.000 0.824 131 L CB 0.233 42.125 42.059 -0.277 0.000 1.202 131 L HN 0.773 nan 8.230 nan 0.000 0.433 132 M N 5.336 124.946 119.600 0.017 0.000 2.664 132 M HA 0.172 4.656 4.480 0.008 0.000 0.332 132 M C 0.584 176.931 176.300 0.078 0.000 1.354 132 M CA 0.033 55.369 55.300 0.061 0.000 1.399 132 M CB 0.218 32.863 32.600 0.074 0.000 1.224 132 M HN 0.658 nan 8.290 nan 0.000 0.479 133 H N 0.199 119.265 119.070 -0.008 0.000 2.373 133 H HA 0.257 4.817 4.556 0.008 0.000 0.290 133 H C 0.271 175.535 175.328 -0.107 0.000 0.989 133 H CA 0.186 56.178 56.048 -0.093 0.000 1.250 133 H CB 0.790 30.517 29.762 -0.057 0.000 1.477 133 H HN 0.450 nan 8.280 nan 0.000 0.551 134 S N 1.234 116.921 115.700 -0.020 0.000 2.573 134 S HA 0.122 4.597 4.470 0.008 0.000 0.277 134 S C -0.166 174.431 174.600 -0.005 0.000 1.346 134 S CA 0.024 58.207 58.200 -0.029 0.000 1.034 134 S CB 1.146 64.443 63.200 0.162 0.000 0.879 134 S HN 0.383 nan 8.310 nan 0.000 0.528 135 E N 0.664 120.870 120.200 0.010 0.000 2.408 135 E HA 0.243 4.598 4.350 0.008 0.000 0.275 135 E C -2.171 174.422 176.600 -0.012 0.000 0.935 135 E CA -2.110 54.275 56.400 -0.025 0.000 0.775 135 E CB 1.371 31.034 29.700 -0.060 0.000 1.277 135 E HN 0.175 nan 8.360 nan 0.000 0.455 136 P HA -0.185 nan 4.420 nan 0.000 0.216 136 P C 0.375 177.654 177.300 -0.035 0.000 1.157 136 P CA 1.569 64.577 63.100 -0.153 0.000 0.880 136 P CB 0.103 31.685 31.700 -0.196 0.000 0.791 137 N N -1.243 117.449 118.700 -0.014 0.000 2.521 137 N HA 0.182 4.927 4.740 0.008 0.000 0.188 137 N C 0.614 176.137 175.510 0.021 0.000 1.146 137 N CA 0.294 53.348 53.050 0.007 0.000 0.893 137 N CB 0.021 38.513 38.487 0.008 0.000 0.975 137 N HN 0.159 nan 8.380 nan 0.000 0.451 138 G N 0.021 108.838 108.800 0.029 0.000 2.619 138 G HA2 -0.180 3.785 3.960 0.008 0.000 0.686 138 G HA3 -0.180 3.785 3.960 0.008 0.000 0.686 138 G C 0.182 175.077 174.900 -0.007 0.000 1.256 138 G CA -0.203 44.910 45.100 0.022 0.000 0.826 138 G HN 0.151 nan 8.290 nan 0.000 0.619 139 T N -2.723 111.817 114.554 -0.025 0.000 3.130 139 T HA 0.596 4.951 4.350 0.008 0.000 0.288 139 T C 2.135 176.901 174.700 0.111 0.000 0.936 139 T CA 1.333 63.413 62.100 -0.034 0.000 0.897 139 T CB 0.633 69.331 68.868 -0.284 0.000 1.178 139 T HN 2.072 nan 8.240 nan 0.000 0.543 140 A N 2.752 125.615 122.820 0.072 0.000 2.024 140 A HA -0.050 4.274 4.320 0.008 0.000 0.220 140 A C 1.714 179.396 177.584 0.163 0.000 1.164 140 A CA 1.588 53.681 52.037 0.094 0.000 0.643 140 A CB -0.743 18.277 19.000 0.032 0.000 0.806 140 A HN 0.643 nan 8.150 nan 0.000 0.451 141 N N -0.671 118.123 118.700 0.157 0.000 2.234 141 N HA 0.068 4.813 4.740 0.008 0.000 0.227 141 N C 1.056 176.650 175.510 0.140 0.000 1.151 141 N CA 0.154 53.270 53.050 0.110 0.000 0.865 141 N CB 0.158 38.679 38.487 0.057 0.000 1.066 141 N HN 0.822 nan 8.380 nan 0.000 0.515 142 W N 0.433 121.726 121.300 -0.013 0.000 2.364 142 W HA -0.061 4.604 4.660 0.008 0.000 0.281 142 W C 0.128 176.651 176.519 0.006 0.000 1.219 142 W CA 0.536 57.875 57.345 -0.009 0.000 1.220 142 W CB -0.670 28.784 29.460 -0.010 0.000 1.127 142 W HN 0.097 nan 8.180 nan 0.000 0.556 143 L N 0.981 121.894 121.223 -0.518 0.000 2.667 143 L HA 0.185 4.530 4.340 0.008 0.000 0.232 143 L C 1.353 178.070 176.870 -0.255 0.000 1.138 143 L CA -0.041 54.465 54.840 -0.557 0.000 0.921 143 L CB -0.451 41.148 42.059 -0.766 0.000 1.180 143 L HN -0.106 nan 8.230 nan 0.000 0.487 144 Q N 2.539 122.254 119.800 -0.141 0.000 2.262 144 Q HA 0.014 4.359 4.340 0.008 0.000 0.272 144 Q C 0.004 175.963 176.000 -0.068 0.000 1.076 144 Q CA 0.158 55.912 55.803 -0.082 0.000 0.905 144 Q CB 0.674 29.389 28.738 -0.038 0.000 1.182 144 Q HN 0.091 nan 8.270 nan 0.000 0.390 145 K N 2.645 123.005 120.400 -0.067 0.000 2.412 145 K HA 0.129 4.453 4.320 0.008 0.000 0.281 145 K C 0.582 177.162 176.600 -0.033 0.000 1.027 145 K CA 1.059 57.315 56.287 -0.051 0.000 0.989 145 K CB 0.190 32.661 32.500 -0.049 0.000 0.935 145 K HN 0.928 nan 8.250 nan 0.000 0.475 146 G N 2.394 111.180 108.800 -0.025 0.000 2.176 146 G HA2 -0.228 3.736 3.960 0.008 0.000 0.253 146 G HA3 -0.228 3.736 3.960 0.008 0.000 0.253 146 G C 0.343 175.237 174.900 -0.010 0.000 0.979 146 G CA -0.033 45.057 45.100 -0.015 0.000 0.641 146 G HN 0.919 nan 8.290 nan 0.000 0.530 147 G N -0.078 108.716 108.800 -0.011 0.000 2.522 147 G HA2 0.669 4.633 3.960 0.008 0.000 0.304 147 G HA3 0.669 4.633 3.960 0.008 0.000 0.304 147 G C -0.376 174.529 174.900 0.008 0.000 1.210 147 G CA -0.252 44.848 45.100 -0.000 0.000 0.960 147 G HN 0.079 nan 8.290 nan 0.000 0.497 148 P HA 0.060 nan 4.420 nan 0.000 0.218 148 P C 1.232 178.552 177.300 0.033 0.000 1.149 148 P CA 1.409 64.522 63.100 0.023 0.000 0.817 148 P CB -0.060 31.655 31.700 0.024 0.000 0.785 149 G N 0.141 108.968 108.800 0.045 0.000 2.796 149 G HA2 -0.240 3.725 3.960 0.008 0.000 0.226 149 G HA3 -0.240 3.725 3.960 0.008 0.000 0.226 149 G C -0.517 174.437 174.900 0.091 0.000 1.381 149 G CA -0.534 44.611 45.100 0.075 0.000 0.867 149 G HN 0.294 nan 8.290 nan 0.000 0.552 150 L N 0.528 121.827 121.223 0.128 0.000 2.543 150 L HA 0.049 4.394 4.340 0.008 0.000 0.285 150 L C 1.684 178.580 176.870 0.044 0.000 1.236 150 L CA 0.258 55.144 54.840 0.077 0.000 0.871 150 L CB 0.472 42.584 42.059 0.088 0.000 1.121 150 L HN 0.617 nan 8.230 nan 0.000 0.501 151 Q N 0.665 120.478 119.800 0.022 0.000 2.319 151 Q HA 0.105 4.449 4.340 0.008 0.000 0.209 151 Q C 0.078 176.096 176.000 0.030 0.000 0.884 151 Q CA 0.223 56.042 55.803 0.027 0.000 0.938 151 Q CB 0.488 29.241 28.738 0.025 0.000 1.098 151 Q HN 0.624 nan 8.270 nan 0.000 0.517 152 T N 2.711 117.274 114.554 0.014 0.000 2.739 152 T HA 0.259 4.613 4.350 0.008 0.000 0.298 152 T C 0.401 175.098 174.700 -0.005 0.000 0.929 152 T CA -0.104 61.998 62.100 0.004 0.000 1.014 152 T CB 0.633 69.482 68.868 -0.031 0.000 0.914 152 T HN 0.212 nan 8.240 nan 0.000 0.509 153 T N 0.334 114.896 114.554 0.014 0.000 2.948 153 T HA 0.862 5.217 4.350 0.008 0.000 0.285 153 T C -0.478 174.244 174.700 0.037 0.000 1.019 153 T CA -1.069 61.050 62.100 0.032 0.000 1.013 153 T CB 1.882 70.781 68.868 0.051 0.000 1.117 153 T HN 0.617 nan 8.240 nan 0.000 0.533 154 A N 1.428 124.301 122.820 0.088 0.000 2.486 154 A HA 0.832 5.157 4.320 0.008 0.000 0.300 154 A C -0.476 177.284 177.584 0.293 0.000 1.048 154 A CA -1.277 50.870 52.037 0.183 0.000 0.696 154 A CB 1.452 20.548 19.000 0.160 0.000 1.278 154 A HN 1.174 nan 8.150 nan 0.000 0.405 155 R N 0.789 121.456 120.500 0.278 0.000 2.744 155 R HA 0.735 5.080 4.340 0.008 0.000 0.279 155 R C -1.075 175.155 176.300 -0.118 0.000 0.977 155 R CA -0.868 55.306 56.100 0.123 0.000 0.906 155 R CB 1.673 31.987 30.300 0.024 0.000 1.197 155 R HN 0.475 nan 8.270 nan 0.000 0.463 156 K N 1.890 121.963 120.400 -0.545 0.000 2.227 156 K HA 0.342 4.666 4.320 0.008 0.000 0.280 156 K C -1.391 174.930 176.600 -0.464 0.000 1.041 156 K CA -0.510 55.204 56.287 -0.956 0.000 0.905 156 K CB 1.551 33.211 32.500 -1.400 0.000 1.068 156 K HN 0.474 nan 8.250 nan 0.000 0.470 157 V N 5.308 125.009 119.914 -0.355 0.000 2.419 157 V HA 0.574 4.699 4.120 0.008 0.000 0.287 157 V C 0.623 176.626 176.094 -0.151 0.000 1.017 157 V CA 0.040 62.224 62.300 -0.193 0.000 0.844 157 V CB 0.420 32.179 31.823 -0.107 0.000 1.011 157 V HN 1.102 nan 8.190 nan 0.000 0.429 158 G N 5.438 114.151 108.800 -0.146 0.000 2.527 158 G HA2 -0.286 3.679 3.960 0.008 0.000 0.268 158 G HA3 -0.286 3.679 3.960 0.008 0.000 0.268 158 G C 0.423 175.230 174.900 -0.155 0.000 1.175 158 G CA 0.446 45.479 45.100 -0.112 0.000 0.962 158 G HN 1.176 nan 8.290 nan 0.000 0.560 159 N N 2.030 120.676 118.700 -0.090 0.000 2.389 159 N HA 0.239 4.984 4.740 0.008 0.000 0.237 159 N C 0.212 175.726 175.510 0.007 0.000 1.148 159 N CA 0.928 53.937 53.050 -0.068 0.000 0.854 159 N CB 0.395 38.882 38.487 -0.001 0.000 1.115 159 N HN 0.829 nan 8.380 nan 0.000 0.492 160 E N -0.744 119.415 120.200 -0.069 0.000 2.416 160 E HA 0.374 4.728 4.350 0.008 0.000 0.273 160 E C -1.333 175.167 176.600 -0.167 0.000 0.935 160 E CA -0.783 55.631 56.400 0.023 0.000 0.784 160 E CB 1.321 31.089 29.700 0.113 0.000 1.301 160 E HN 0.132 nan 8.360 nan 0.000 0.454 161 W N 0.750 122.070 121.300 0.034 0.000 2.606 161 W HA 0.486 5.148 4.660 0.004 0.000 0.332 161 W C -0.857 175.605 176.519 -0.095 0.000 1.052 161 W CA -0.532 56.807 57.345 -0.009 0.000 1.223 161 W CB 1.483 30.960 29.460 0.028 0.000 1.383 161 W HN 0.111 nan 8.180 nan 0.000 0.524 162 V N 5.157 125.120 119.914 0.081 0.000 2.378 162 V HA 0.399 4.524 4.120 0.008 0.000 0.288 162 V C -0.117 176.023 176.094 0.077 0.000 1.016 162 V CA -0.992 61.271 62.300 -0.062 0.000 0.840 162 V CB 0.800 32.480 31.823 -0.237 0.000 0.994 162 V HN 0.376 nan 8.190 nan 0.000 0.431 163 I N 3.644 124.285 120.570 0.118 0.000 2.353 163 I HA 0.500 4.674 4.170 0.008 0.000 0.293 163 I C 0.202 176.394 176.117 0.125 0.000 0.992 163 I CA 0.260 61.593 61.300 0.054 0.000 1.268 163 I CB 1.628 39.533 38.000 -0.158 0.000 1.387 163 I HN 0.576 nan 8.210 nan 0.000 0.478 164 S N 3.745 119.497 115.700 0.087 0.000 2.557 164 S HA 0.908 5.383 4.470 0.008 0.000 0.291 164 S C -0.020 174.648 174.600 0.112 0.000 1.116 164 S CA -0.640 57.636 58.200 0.128 0.000 0.992 164 S CB 1.990 65.245 63.200 0.093 0.000 1.028 164 S HN 1.127 nan 8.310 nan 0.000 0.484 165 G N 2.235 111.132 108.800 0.161 0.000 2.334 165 G HA2 0.217 4.182 3.960 0.008 0.000 0.315 165 G HA3 0.217 4.182 3.960 0.008 0.000 0.315 165 G C -2.159 172.850 174.900 0.181 0.000 1.284 165 G CA -0.958 44.219 45.100 0.128 0.000 0.985 165 G HN 0.591 nan 8.290 nan 0.000 0.504 166 E N 0.085 120.359 120.200 0.124 0.000 2.222 166 E HA 0.578 4.932 4.350 0.008 0.000 0.267 166 E C -0.623 176.034 176.600 0.095 0.000 0.884 166 E CA -1.027 55.438 56.400 0.109 0.000 0.764 166 E CB 2.050 31.828 29.700 0.131 0.000 1.169 166 E HN 0.282 nan 8.360 nan 0.000 0.413 167 K N 1.918 122.369 120.400 0.086 0.000 2.156 167 K HA 0.586 4.910 4.320 0.008 0.000 0.250 167 K C -0.830 175.746 176.600 -0.039 0.000 0.955 167 K CA -0.754 55.553 56.287 0.033 0.000 0.855 167 K CB 1.710 34.257 32.500 0.079 0.000 1.101 167 K HN 0.449 nan 8.250 nan 0.000 0.434 168 L N 1.721 122.880 121.223 -0.107 0.000 2.482 168 L HA 0.311 4.655 4.340 0.008 0.000 0.263 168 L C -0.838 175.947 176.870 -0.141 0.000 0.957 168 L CA -0.186 54.456 54.840 -0.331 0.000 0.836 168 L CB 1.172 42.851 42.059 -0.633 0.000 1.324 168 L HN 0.922 nan 8.230 nan 0.000 0.406 169 W N 0.634 121.889 121.300 -0.076 0.000 0.609 169 W HA -0.190 4.477 4.660 0.010 0.000 0.221 169 W C -1.846 174.654 176.519 -0.032 0.000 0.934 169 W CA -0.466 56.851 57.345 -0.046 0.000 0.340 169 W CB -1.918 27.523 29.460 -0.031 0.000 1.930 169 W HN 0.342 nan 8.180 nan 0.000 1.091 170 P HA 0.193 nan 4.420 nan 0.000 0.265 170 P C 0.198 177.517 177.300 0.032 0.000 1.222 170 P CA 0.806 63.965 63.100 0.099 0.000 0.767 170 P CB 0.846 32.586 31.700 0.067 0.000 0.801 171 S N 4.240 119.957 115.700 0.028 0.000 2.593 171 S HA -0.061 4.414 4.470 0.008 0.000 0.300 171 S C 1.013 175.552 174.600 -0.102 0.000 1.267 171 S CA 0.245 58.419 58.200 -0.044 0.000 1.065 171 S CB -0.522 62.677 63.200 -0.003 0.000 0.807 171 S HN 0.550 nan 8.310 nan 0.000 0.499 172 N N 0.308 118.868 118.700 -0.233 0.000 2.863 172 N HA -0.228 4.516 4.740 0.008 0.000 0.245 172 N C 1.271 176.722 175.510 -0.098 0.000 1.001 172 N CA 1.352 54.259 53.050 -0.239 0.000 0.901 172 N CB -2.042 36.347 38.487 -0.165 0.000 1.124 172 N HN 0.786 nan 8.380 nan 0.000 0.582 173 S N -0.956 114.711 115.700 -0.054 0.000 2.400 173 S HA -0.065 4.410 4.470 0.008 0.000 0.232 173 S C 1.890 176.543 174.600 0.089 0.000 1.025 173 S CA 1.373 59.585 58.200 0.020 0.000 0.993 173 S CB -0.599 62.608 63.200 0.011 0.000 0.808 173 S HN 0.554 nan 8.310 nan 0.000 0.478 174 G N 0.439 109.294 108.800 0.092 0.000 3.042 174 G HA2 0.487 4.452 3.960 0.008 0.000 0.212 174 G HA3 0.487 4.452 3.960 0.008 0.000 0.212 174 G C 0.884 175.945 174.900 0.268 0.000 1.166 174 G CA 0.098 45.337 45.100 0.231 0.000 0.767 174 G HN 1.150 nan 8.290 nan 0.000 0.546 175 G N -0.752 108.126 108.800 0.129 0.000 2.692 175 G HA2 -0.312 3.653 3.960 0.008 0.000 0.248 175 G HA3 -0.312 3.653 3.960 0.008 0.000 0.248 175 G C 0.651 175.633 174.900 0.137 0.000 1.340 175 G CA 0.099 45.221 45.100 0.037 0.000 0.896 175 G HN 0.288 nan 8.290 nan 0.000 0.570 176 W N 0.089 121.515 121.300 0.209 0.000 2.525 176 W HA 0.198 4.861 4.660 0.006 0.000 0.259 176 W C 2.074 178.611 176.519 0.029 0.000 1.253 176 W CA 1.096 58.494 57.345 0.089 0.000 1.262 176 W CB 0.112 29.538 29.460 -0.057 0.000 1.122 176 W HN 0.706 nan 8.180 nan 0.000 0.607 177 D N -3.864 116.689 120.400 0.256 0.000 2.539 177 D HA -0.062 4.583 4.640 0.008 0.000 0.232 177 D C 0.194 176.594 176.300 0.167 0.000 1.256 177 D CA -0.580 53.495 54.000 0.124 0.000 0.810 177 D CB -0.931 39.955 40.800 0.143 0.000 1.090 177 D HN 0.073 nan 8.370 nan 0.000 0.519 178 Y N 0.599 120.998 120.300 0.166 0.000 4.668 178 Y HA -0.244 4.310 4.550 0.006 0.000 0.234 178 Y C 0.731 176.745 175.900 0.189 0.000 1.056 178 Y CA 0.105 58.299 58.100 0.157 0.000 2.025 178 Y CB -2.505 36.022 38.460 0.112 0.000 1.613 178 Y HN 0.259 nan 8.280 nan 0.000 0.653 179 K N 0.416 120.989 120.400 0.289 0.000 2.387 179 K HA 0.466 4.790 4.320 0.008 0.000 0.198 179 K C 1.101 177.748 176.600 0.078 0.000 1.022 179 K CA 0.614 57.001 56.287 0.167 0.000 1.128 179 K CB 0.506 33.082 32.500 0.128 0.000 0.853 179 K HN 0.430 nan 8.250 nan 0.000 0.523 180 G N 0.983 109.875 108.800 0.152 0.000 2.576 180 G HA2 0.044 4.009 3.960 0.008 0.000 0.686 180 G HA3 0.044 4.009 3.960 0.008 0.000 0.686 180 G C -0.752 174.222 174.900 0.123 0.000 1.242 180 G CA -0.707 44.454 45.100 0.101 0.000 0.819 180 G HN 0.194 nan 8.290 nan 0.000 0.655 181 A N 0.426 123.320 122.820 0.123 0.000 2.425 181 A HA 0.554 4.878 4.320 0.008 0.000 0.242 181 A C 1.254 178.929 177.584 0.152 0.000 1.077 181 A CA 1.148 53.251 52.037 0.109 0.000 0.781 181 A CB 0.088 19.148 19.000 0.100 0.000 1.020 181 A HN 0.877 nan 8.150 nan 0.000 0.494 182 D N -0.643 119.872 120.400 0.192 0.000 2.144 182 D HA 0.035 4.680 4.640 0.008 0.000 0.199 182 D C 0.163 176.652 176.300 0.315 0.000 0.984 182 D CA 1.426 55.556 54.000 0.217 0.000 0.834 182 D CB -0.036 40.846 40.800 0.137 0.000 0.955 182 D HN 0.283 nan 8.370 nan 0.000 0.465 183 L N -0.341 121.113 121.223 0.385 0.000 2.441 183 L HA 0.612 4.957 4.340 0.008 0.000 0.270 183 L C -1.642 175.312 176.870 0.140 0.000 0.973 183 L CA -0.908 54.106 54.840 0.291 0.000 0.842 183 L CB 1.582 43.851 42.059 0.349 0.000 1.239 183 L HN -0.119 nan 8.230 nan 0.000 0.406 184 A N 4.216 127.096 122.820 0.100 0.000 2.288 184 A HA 0.653 4.978 4.320 0.008 0.000 0.320 184 A C -0.599 176.975 177.584 -0.017 0.000 1.217 184 A CA -0.443 51.624 52.037 0.051 0.000 0.840 184 A CB 0.746 19.808 19.000 0.104 0.000 1.179 184 A HN 0.788 nan 8.150 nan 0.000 0.504 185 C N 3.367 122.630 119.300 -0.063 0.000 2.200 185 C HA 0.449 4.913 4.460 0.008 0.000 0.328 185 C C 0.392 175.332 174.990 -0.084 0.000 1.148 185 C CA -0.585 58.367 59.018 -0.109 0.000 1.624 185 C CB -0.916 26.738 27.740 -0.144 0.000 2.167 185 C HN 0.566 nan 8.230 nan 0.000 0.484 186 V N 5.289 125.143 119.914 -0.101 0.000 2.385 186 V HA 0.224 4.349 4.120 0.008 0.000 0.269 186 V C 0.232 176.249 176.094 -0.128 0.000 1.043 186 V CA -0.190 62.038 62.300 -0.119 0.000 0.906 186 V CB 1.064 32.749 31.823 -0.231 0.000 0.995 186 V HN 0.639 nan 8.190 nan 0.000 0.467 187 V N 4.888 124.760 119.914 -0.071 0.000 2.406 187 V HA 0.322 4.447 4.120 0.008 0.000 0.272 187 V C 0.163 176.228 176.094 -0.048 0.000 1.043 187 V CA -0.195 62.090 62.300 -0.024 0.000 0.915 187 V CB 0.811 32.693 31.823 0.097 0.000 0.988 187 V HN 0.997 nan 8.190 nan 0.000 0.466 188 C N 4.853 124.127 119.300 -0.044 0.000 2.707 188 C HA 0.616 5.081 4.460 0.008 0.000 0.313 188 C C 0.305 175.311 174.990 0.028 0.000 1.209 188 C CA -1.104 57.889 59.018 -0.041 0.000 1.635 188 C CB 1.736 29.416 27.740 -0.100 0.000 2.206 188 C HN 0.944 nan 8.230 nan 0.000 0.485 189 R N 1.312 121.842 120.500 0.050 0.000 2.254 189 R HA 0.546 4.891 4.340 0.008 0.000 0.318 189 R C -0.922 175.415 176.300 0.062 0.000 1.031 189 R CA -0.216 55.925 56.100 0.068 0.000 0.905 189 R CB 0.646 30.993 30.300 0.078 0.000 1.050 189 R HN 0.656 nan 8.270 nan 0.000 0.456 190 V N 3.697 123.654 119.914 0.072 0.000 2.521 190 V HA 0.134 4.258 4.120 0.008 0.000 0.286 190 V C 0.121 176.277 176.094 0.103 0.000 1.034 190 V CA 0.430 62.805 62.300 0.125 0.000 1.045 190 V CB 1.121 33.041 31.823 0.163 0.000 0.974 190 V HN 0.765 nan 8.190 nan 0.000 0.480 191 S N 2.817 118.582 115.700 0.108 0.000 2.649 191 S HA 0.285 4.760 4.470 0.008 0.000 0.274 191 S C 0.473 175.112 174.600 0.065 0.000 1.176 191 S CA -0.692 57.551 58.200 0.072 0.000 0.988 191 S CB 1.470 64.704 63.200 0.058 0.000 1.071 191 S HN 0.854 nan 8.310 nan 0.000 0.478 192 D N 1.933 122.360 120.400 0.045 0.000 2.103 192 D HA -0.055 4.589 4.640 0.008 0.000 0.199 192 D C 0.008 176.320 176.300 0.018 0.000 0.978 192 D CA 1.085 55.099 54.000 0.023 0.000 0.829 192 D CB 0.246 41.050 40.800 0.007 0.000 0.981 192 D HN 0.566 nan 8.370 nan 0.000 0.464 193 D N -0.046 120.367 120.400 0.021 0.000 2.460 193 D HA 0.107 4.752 4.640 0.008 0.000 0.232 193 D C -1.819 174.497 176.300 0.026 0.000 1.079 193 D CA -2.157 51.855 54.000 0.020 0.000 0.864 193 D CB 1.719 42.528 40.800 0.015 0.000 1.048 193 D HN -0.068 nan 8.370 nan 0.000 0.523 194 P HA -0.104 nan 4.420 nan 0.000 0.228 194 P C 0.871 178.189 177.300 0.031 0.000 1.151 194 P CA 0.580 63.701 63.100 0.036 0.000 0.770 194 P CB 0.115 31.841 31.700 0.042 0.000 0.786 195 S N -2.102 113.613 115.700 0.026 0.000 2.562 195 S HA 0.080 4.555 4.470 0.008 0.000 0.221 195 S C 0.922 175.534 174.600 0.019 0.000 0.975 195 S CA -0.045 58.169 58.200 0.023 0.000 0.918 195 S CB -0.379 62.833 63.200 0.020 0.000 0.772 195 S HN 0.061 nan 8.310 nan 0.000 0.531 196 K N 2.544 122.956 120.400 0.020 0.000 2.130 196 K HA 0.446 4.770 4.320 0.008 0.000 0.268 196 K C -2.820 173.792 176.600 0.019 0.000 0.983 196 K CA -2.023 54.274 56.287 0.017 0.000 0.893 196 K CB 0.731 33.240 32.500 0.015 0.000 1.066 196 K HN 0.122 nan 8.250 nan 0.000 0.450 197 P HA -0.015 nan 4.420 nan 0.000 0.272 197 P C -0.661 176.648 177.300 0.016 0.000 1.223 197 P CA -0.386 62.724 63.100 0.016 0.000 0.784 197 P CB 0.454 32.161 31.700 0.012 0.000 0.923 198 Q N 1.428 121.239 119.800 0.017 0.000 2.283 198 Q HA -0.078 4.266 4.340 0.008 0.000 0.301 198 Q C 0.017 176.022 176.000 0.008 0.000 1.063 198 Q CA 0.129 55.940 55.803 0.015 0.000 0.952 198 Q CB 0.139 28.885 28.738 0.014 0.000 1.166 198 Q HN 0.341 nan 8.270 nan 0.000 0.381 199 D N 5.778 126.183 120.400 0.007 0.000 2.412 199 D HA -0.003 4.642 4.640 0.008 0.000 0.257 199 D C -1.645 174.653 176.300 -0.003 0.000 1.217 199 D CA -1.582 52.420 54.000 0.003 0.000 0.897 199 D CB 1.134 41.936 40.800 0.004 0.000 1.132 199 D HN 0.431 nan 8.370 nan 0.000 0.493 200 P HA -0.041 nan 4.420 nan 0.000 0.237 200 P C 0.280 177.573 177.300 -0.011 0.000 1.178 200 P CA 0.421 63.516 63.100 -0.008 0.000 0.766 200 P CB 0.482 32.178 31.700 -0.006 0.000 0.876 201 N N -0.397 118.297 118.700 -0.009 0.000 2.236 201 N HA 0.051 4.796 4.740 0.008 0.000 0.196 201 N C 0.249 175.752 175.510 -0.013 0.000 1.114 201 N CA 0.105 53.149 53.050 -0.010 0.000 0.859 201 N CB 1.083 39.566 38.487 -0.007 0.000 0.982 201 N HN 0.111 nan 8.380 nan 0.000 0.493 202 V N 1.061 120.967 119.914 -0.013 0.000 2.513 202 V HA 0.262 4.387 4.120 0.008 0.000 0.299 202 V C -0.898 175.179 176.094 -0.028 0.000 1.035 202 V CA -0.863 61.428 62.300 -0.016 0.000 0.889 202 V CB 1.901 33.719 31.823 -0.008 0.000 0.988 202 V HN -0.061 nan 8.190 nan 0.000 0.440 203 D N 7.476 127.855 120.400 -0.035 0.000 2.412 203 D HA 0.245 4.890 4.640 0.008 0.000 0.257 203 D C -1.590 174.669 176.300 -0.068 0.000 1.217 203 D CA -1.362 52.605 54.000 -0.055 0.000 0.897 203 D CB 1.775 42.542 40.800 -0.055 0.000 1.132 203 D HN 0.384 nan 8.370 nan 0.000 0.493 204 P HA -0.215 nan 4.420 nan 0.000 0.217 204 P C 0.942 178.157 177.300 -0.141 0.000 1.151 204 P CA 1.839 64.874 63.100 -0.109 0.000 0.849 204 P CB 0.092 31.700 31.700 -0.155 0.000 0.787 205 A N -0.615 122.094 122.820 -0.185 0.000 2.019 205 A HA -0.186 4.139 4.320 0.008 0.000 0.219 205 A C 2.143 179.670 177.584 -0.094 0.000 1.164 205 A CA 2.251 54.176 52.037 -0.186 0.000 0.644 205 A CB -1.887 17.001 19.000 -0.186 0.000 0.805 205 A HN 0.373 nan 8.150 nan 0.000 0.449 206 T N -3.642 110.873 114.554 -0.065 0.000 3.085 206 T HA -0.020 4.335 4.350 0.008 0.000 0.263 206 T C 1.256 175.950 174.700 -0.011 0.000 1.127 206 T CA 1.114 63.195 62.100 -0.032 0.000 1.103 206 T CB -0.070 68.785 68.868 -0.023 0.000 0.921 206 T HN 0.358 nan 8.240 nan 0.000 0.510 207 Q N 0.353 120.147 119.800 -0.010 0.000 2.247 207 Q HA 0.355 4.700 4.340 0.008 0.000 0.204 207 Q C -0.023 175.994 176.000 0.028 0.000 0.872 207 Q CA -0.158 55.655 55.803 0.017 0.000 0.951 207 Q CB 0.339 29.090 28.738 0.022 0.000 1.099 207 Q HN 0.496 nan 8.270 nan 0.000 0.501 208 I N 1.342 121.926 120.570 0.024 0.000 2.441 208 I HA 0.341 4.515 4.170 0.008 0.000 0.287 208 I C 0.253 176.368 176.117 -0.004 0.000 1.049 208 I CA -0.678 60.661 61.300 0.065 0.000 1.381 208 I CB 0.549 38.637 38.000 0.146 0.000 1.409 208 I HN -0.126 nan 8.210 nan 0.000 0.523 209 A N 6.757 129.547 122.820 -0.051 0.000 2.365 209 A HA 0.782 5.106 4.320 0.008 0.000 0.318 209 A C -0.844 176.639 177.584 -0.169 0.000 1.091 209 A CA -0.524 51.403 52.037 -0.184 0.000 0.763 209 A CB 1.630 20.411 19.000 -0.365 0.000 1.248 209 A HN 0.393 nan 8.150 nan 0.000 0.442 210 V N 2.881 122.670 119.914 -0.208 0.000 2.409 210 V HA 0.418 4.542 4.120 0.008 0.000 0.291 210 V C -0.504 175.430 176.094 -0.266 0.000 1.020 210 V CA -0.179 62.005 62.300 -0.194 0.000 0.848 210 V CB 1.029 32.763 31.823 -0.148 0.000 0.990 210 V HN 0.733 nan 8.190 nan 0.000 0.430 211 L N 5.660 126.731 121.223 -0.252 0.000 2.313 211 L HA 0.553 4.898 4.340 0.008 0.000 0.283 211 L C -0.398 176.364 176.870 -0.180 0.000 1.013 211 L CA -0.453 54.241 54.840 -0.243 0.000 0.816 211 L CB 1.730 43.653 42.059 -0.226 0.000 1.236 211 L HN 0.430 nan 8.230 nan 0.000 0.419 212 L N 4.393 125.493 121.223 -0.206 0.000 2.331 212 L HA 0.424 4.769 4.340 0.008 0.000 0.278 212 L C -0.513 176.339 176.870 -0.030 0.000 1.106 212 L CA -0.512 54.197 54.840 -0.218 0.000 0.824 212 L CB 1.281 43.008 42.059 -0.553 0.000 1.142 212 L HN 0.294 nan 8.230 nan 0.000 0.443 213 V N 2.130 122.075 119.914 0.051 0.000 2.447 213 V HA 0.329 4.454 4.120 0.008 0.000 0.292 213 V C 0.297 176.505 176.094 0.189 0.000 1.021 213 V CA -0.533 61.874 62.300 0.179 0.000 0.850 213 V CB 1.922 33.868 31.823 0.205 0.000 1.005 213 V HN 0.943 nan 8.190 nan 0.000 0.426 214 T N 1.868 116.558 114.554 0.227 0.000 2.893 214 T HA 0.468 4.823 4.350 0.008 0.000 0.279 214 T C 1.097 175.882 174.700 0.142 0.000 0.991 214 T CA -0.583 61.642 62.100 0.209 0.000 0.950 214 T CB 1.481 70.499 68.868 0.250 0.000 1.223 214 T HN 0.412 nan 8.240 nan 0.000 0.585 215 R N -0.020 120.546 120.500 0.111 0.000 2.120 215 R HA -0.037 4.308 4.340 0.008 0.000 0.234 215 R C 2.507 178.844 176.300 0.062 0.000 1.123 215 R CA 1.501 57.640 56.100 0.065 0.000 0.975 215 R CB -0.283 30.059 30.300 0.070 0.000 0.866 215 R HN 0.846 nan 8.270 nan 0.000 0.446 216 E N 0.184 120.429 120.200 0.076 0.000 2.051 216 E HA -0.178 4.177 4.350 0.008 0.000 0.192 216 E C 1.342 177.981 176.600 0.066 0.000 0.991 216 E CA 1.835 58.272 56.400 0.062 0.000 0.799 216 E CB 0.099 29.835 29.700 0.059 0.000 0.748 216 E HN 0.242 nan 8.360 nan 0.000 0.449 217 T N 1.443 116.063 114.554 0.110 0.000 2.665 217 T HA -0.202 4.153 4.350 0.008 0.000 0.268 217 T C 1.931 176.676 174.700 0.074 0.000 1.035 217 T CA 1.751 63.919 62.100 0.113 0.000 1.151 217 T CB -0.293 68.723 68.868 0.246 0.000 0.862 217 T HN 0.208 nan 8.240 nan 0.000 0.438 218 I N 1.388 122.054 120.570 0.160 0.000 2.252 218 I HA -0.119 4.055 4.170 0.008 0.000 0.245 218 I C 2.928 179.074 176.117 0.048 0.000 1.102 218 I CA 1.060 62.447 61.300 0.144 0.000 1.385 218 I CB -0.495 37.416 38.000 -0.149 0.000 1.064 218 I HN 0.190 nan 8.210 nan 0.000 0.414 219 A N 0.808 123.644 122.820 0.027 0.000 2.019 219 A HA -0.170 4.155 4.320 0.008 0.000 0.219 219 A C 1.789 179.374 177.584 0.002 0.000 1.164 219 A CA 1.663 53.713 52.037 0.021 0.000 0.644 219 A CB -0.566 18.448 19.000 0.024 0.000 0.805 219 A HN 0.427 nan 8.150 nan 0.000 0.449 220 N N 0.524 119.212 118.700 -0.021 0.000 2.398 220 N HA 0.035 4.780 4.740 0.008 0.000 0.188 220 N C -0.207 175.247 175.510 -0.093 0.000 1.122 220 N CA 0.156 53.177 53.050 -0.048 0.000 0.866 220 N CB -0.074 38.387 38.487 -0.043 0.000 0.970 220 N HN 0.501 nan 8.380 nan 0.000 0.462 221 N N 0.733 119.373 118.700 -0.100 0.000 2.443 221 N HA 0.192 4.937 4.740 0.008 0.000 0.293 221 N C -0.110 175.399 175.510 -0.003 0.000 1.159 221 N CA -0.473 52.513 53.050 -0.107 0.000 0.904 221 N CB 1.793 40.137 38.487 -0.239 0.000 1.214 221 N HN -0.115 nan 8.380 nan 0.000 0.513 222 K N 1.024 121.434 120.400 0.016 0.000 2.494 222 K HA -0.051 4.274 4.320 0.008 0.000 0.273 222 K C 1.317 177.976 176.600 0.100 0.000 0.970 222 K CA 0.097 56.414 56.287 0.050 0.000 0.963 222 K CB 0.740 33.273 32.500 0.054 0.000 0.913 222 K HN 0.311 nan 8.250 nan 0.000 0.502 223 K N 1.778 122.229 120.400 0.086 0.000 2.057 223 K HA -0.150 4.175 4.320 0.008 0.000 0.207 223 K C 1.077 177.749 176.600 0.121 0.000 1.049 223 K CA 1.861 58.211 56.287 0.104 0.000 0.931 223 K CB -0.204 32.341 32.500 0.074 0.000 0.714 223 K HN 0.707 nan 8.250 nan 0.000 0.440 224 D N -0.360 120.098 120.400 0.096 0.000 2.363 224 D HA -0.025 4.620 4.640 0.008 0.000 0.226 224 D C 1.236 177.607 176.300 0.118 0.000 1.020 224 D CA 0.436 54.484 54.000 0.080 0.000 0.892 224 D CB -0.032 40.800 40.800 0.053 0.000 0.900 224 D HN 0.035 nan 8.370 nan 0.000 0.531 225 A N -0.680 122.262 122.820 0.204 0.000 2.123 225 A HA 0.079 4.404 4.320 0.008 0.000 0.214 225 A C 0.180 178.027 177.584 0.438 0.000 1.152 225 A CA 0.185 52.420 52.037 0.330 0.000 0.728 225 A CB -0.361 18.862 19.000 0.372 0.000 0.814 225 A HN 0.365 nan 8.150 nan 0.000 0.464 226 Y N 1.012 121.398 120.300 0.142 0.000 2.344 226 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 226 Y C -0.881 174.933 175.900 -0.143 0.000 1.067 226 Y CA -0.874 57.168 58.100 -0.097 0.000 1.247 226 Y CB 0.706 39.178 38.460 0.020 0.000 1.113 226 Y HN 0.407 nan 8.280 nan 0.000 0.465 227 Q N 5.841 125.396 119.800 -0.408 0.000 2.356 227 Q HA 0.536 4.880 4.340 0.008 0.000 0.270 227 Q C -1.472 174.199 176.000 -0.548 0.000 1.058 227 Q CA -1.200 54.394 55.803 -0.347 0.000 0.802 227 Q CB 2.742 31.366 28.738 -0.190 0.000 1.303 227 Q HN 0.481 nan 8.270 nan 0.000 0.444 228 I N 3.966 124.245 120.570 -0.486 0.000 2.337 228 I HA 0.078 4.253 4.170 0.008 0.000 0.291 228 I C 0.850 176.718 176.117 -0.414 0.000 1.046 228 I CA -0.283 60.670 61.300 -0.577 0.000 1.324 228 I CB 0.559 38.036 38.000 -0.872 0.000 1.409 228 I HN 0.831 nan 8.210 nan 0.000 0.494 229 L N 5.382 126.341 121.223 -0.441 0.000 2.513 229 L HA 0.377 4.721 4.340 0.008 0.000 0.222 229 L C 0.999 177.729 176.870 -0.233 0.000 1.096 229 L CA 0.096 54.713 54.840 -0.370 0.000 0.857 229 L CB 0.086 41.781 42.059 -0.606 0.000 1.026 229 L HN 0.806 nan 8.230 nan 0.000 0.469 230 G N -0.065 108.612 108.800 -0.206 0.000 2.356 230 G HA2 0.395 4.360 3.960 0.008 0.000 0.294 230 G HA3 0.395 4.360 3.960 0.008 0.000 0.294 230 G C -1.917 172.923 174.900 -0.100 0.000 1.423 230 G CA -0.411 44.631 45.100 -0.097 0.000 0.806 230 G HN -0.123 nan 8.290 nan 0.000 0.527 231 E N 0.466 120.635 120.200 -0.051 0.000 2.432 231 E HA 0.572 4.926 4.350 0.008 0.000 0.272 231 E C -2.611 173.956 176.600 -0.054 0.000 0.937 231 E CA -1.256 55.124 56.400 -0.034 0.000 0.812 231 E CB 1.746 31.504 29.700 0.096 0.000 1.377 231 E HN 0.340 nan 8.360 nan 0.000 0.399 232 P HA 0.053 nan 4.420 nan 0.000 0.265 232 P C -0.815 176.475 177.300 -0.016 0.000 1.193 232 P CA 0.059 63.087 63.100 -0.120 0.000 0.765 232 P CB 0.568 32.114 31.700 -0.257 0.000 0.823 233 E N 2.959 123.163 120.200 0.007 0.000 2.089 233 E HA 0.227 4.581 4.350 0.008 0.000 0.284 233 E C -0.111 176.522 176.600 0.054 0.000 1.023 233 E CA -0.243 56.176 56.400 0.032 0.000 0.819 233 E CB 0.557 30.272 29.700 0.025 0.000 1.076 233 E HN 0.394 nan 8.360 nan 0.000 0.396 234 L N 1.278 122.542 121.223 0.068 0.000 2.357 234 L HA 0.311 4.656 4.340 0.008 0.000 0.273 234 L C 1.631 178.528 176.870 0.044 0.000 1.080 234 L CA -0.529 54.363 54.840 0.087 0.000 0.803 234 L CB 1.095 43.222 42.059 0.113 0.000 1.174 234 L HN 0.513 nan 8.230 nan 0.000 0.443 235 A N 2.242 125.081 122.820 0.032 0.000 1.948 235 A HA 0.090 4.415 4.320 0.008 0.000 0.220 235 A C 0.981 178.548 177.584 -0.029 0.000 1.177 235 A CA 1.794 53.830 52.037 -0.002 0.000 0.636 235 A CB -0.489 18.502 19.000 -0.015 0.000 0.815 235 A HN 0.874 nan 8.150 nan 0.000 0.449 236 G N -4.979 103.803 108.800 -0.029 0.000 2.687 236 G HA2 0.475 4.440 3.960 0.008 0.000 0.291 236 G HA3 0.475 4.440 3.960 0.008 0.000 0.291 236 G C -0.592 174.294 174.900 -0.023 0.000 1.420 236 G CA -0.119 44.924 45.100 -0.095 0.000 0.796 236 G HN 0.503 nan 8.290 nan 0.000 0.485 237 H N -1.174 117.845 119.070 -0.085 0.000 2.592 237 H HA -0.190 4.371 4.556 0.008 0.000 0.323 237 H C 1.648 176.937 175.328 -0.064 0.000 1.117 237 H CA 0.864 56.874 56.048 -0.063 0.000 1.120 237 H CB -1.181 28.563 29.762 -0.030 0.000 1.561 237 H HN 0.670 nan 8.280 nan 0.000 0.409 238 I N -3.107 117.430 120.570 -0.055 0.000 3.291 238 I HA -0.046 4.129 4.170 0.008 0.000 0.279 238 I C 1.883 177.967 176.117 -0.054 0.000 1.294 238 I CA 1.349 62.625 61.300 -0.040 0.000 1.428 238 I CB 0.125 38.100 38.000 -0.042 0.000 1.070 238 I HN 0.441 nan 8.210 nan 0.000 0.478 239 T N -2.661 111.823 114.554 -0.115 0.000 3.105 239 T HA 0.157 4.512 4.350 0.008 0.000 0.253 239 T C 0.713 175.504 174.700 0.151 0.000 1.047 239 T CA -0.143 61.923 62.100 -0.057 0.000 0.944 239 T CB -0.353 68.320 68.868 -0.326 0.000 1.016 239 T HN 0.291 nan 8.240 nan 0.000 0.544 240 T N 1.380 115.976 114.554 0.070 0.000 2.902 240 T HA 0.567 4.922 4.350 0.008 0.000 0.280 240 T C -0.596 173.938 174.700 -0.276 0.000 0.992 240 T CA -0.453 61.615 62.100 -0.053 0.000 1.015 240 T CB 1.384 70.254 68.868 0.003 0.000 1.044 240 T HN 0.308 nan 8.240 nan 0.000 0.520 241 S N 0.710 115.964 115.700 -0.744 0.000 2.502 241 S HA 0.713 5.187 4.470 0.008 0.000 0.304 241 S C -0.207 174.195 174.600 -0.331 0.000 1.097 241 S CA -0.359 57.499 58.200 -0.569 0.000 1.045 241 S CB 0.970 63.626 63.200 -0.906 0.000 1.019 241 S HN 1.003 nan 8.310 nan 0.000 0.481 242 G N 5.096 113.812 108.800 -0.141 0.000 3.829 242 G HA2 0.400 4.365 3.960 0.008 0.000 0.289 242 G HA3 0.400 4.365 3.960 0.008 0.000 0.289 242 G C -3.139 171.698 174.900 -0.105 0.000 1.274 242 G CA -0.907 44.155 45.100 -0.063 0.000 0.698 242 G HN 0.551 nan 8.290 nan 0.000 0.488 243 P HA 0.062 nan 4.420 nan 0.000 0.273 243 P C -0.566 176.608 177.300 -0.211 0.000 1.250 243 P CA -0.153 62.826 63.100 -0.201 0.000 0.793 243 P CB 0.884 32.390 31.700 -0.322 0.000 1.011 244 H N -0.346 118.512 119.070 -0.353 0.000 2.652 244 H HA 0.299 4.862 4.556 0.011 0.000 0.298 244 H C -0.674 174.421 175.328 -0.389 0.000 1.076 244 H CA -0.360 55.480 56.048 -0.347 0.000 1.360 244 H CB 0.228 29.801 29.762 -0.314 0.000 1.421 244 H HN 0.219 nan 8.280 nan 0.000 0.464 245 T N 6.204 120.629 114.554 -0.215 0.000 2.829 245 T HA 0.277 4.631 4.350 0.008 0.000 0.280 245 T C -0.390 174.015 174.700 -0.492 0.000 0.999 245 T CA -0.798 60.980 62.100 -0.537 0.000 0.983 245 T CB 1.536 69.990 68.868 -0.689 0.000 0.968 245 T HN 0.593 nan 8.240 nan 0.000 0.446 246 R N 2.276 122.404 120.500 -0.619 0.000 2.494 246 R HA 0.536 4.881 4.340 0.008 0.000 0.305 246 R C -1.536 174.461 176.300 -0.505 0.000 0.959 246 R CA -0.633 55.221 56.100 -0.410 0.000 0.864 246 R CB 0.687 30.811 30.300 -0.294 0.000 1.159 246 R HN 0.484 nan 8.270 nan 0.000 0.446 247 F N 2.005 121.876 119.950 -0.132 0.000 2.415 247 F HA 0.334 4.863 4.527 0.003 0.000 0.348 247 F C 0.110 175.940 175.800 0.050 0.000 1.119 247 F CA -0.343 57.633 58.000 -0.039 0.000 1.069 247 F CB 2.382 41.355 39.000 -0.046 0.000 1.124 247 F HN 0.318 nan 8.300 nan 0.000 0.472 248 T N 3.323 118.044 114.554 0.279 0.000 2.892 248 T HA 0.230 4.584 4.350 0.008 0.000 0.311 248 T C -0.488 174.370 174.700 0.264 0.000 1.033 248 T CA -0.799 61.429 62.100 0.212 0.000 0.991 248 T CB 0.934 69.876 68.868 0.123 0.000 0.981 248 T HN 0.533 nan 8.240 nan 0.000 0.457 249 E N 0.980 121.319 120.200 0.232 0.000 2.360 249 E HA -0.206 4.148 4.350 0.008 0.000 0.238 249 E C -0.563 176.217 176.600 0.301 0.000 1.186 249 E CA 0.326 56.850 56.400 0.207 0.000 0.719 249 E CB -1.242 28.575 29.700 0.195 0.000 1.236 249 E HN 0.733 nan 8.360 nan 0.000 0.386 250 F N 1.376 121.446 119.950 0.201 0.000 2.444 250 F HA 0.181 4.714 4.527 0.011 0.000 0.360 250 F C 0.773 176.678 175.800 0.175 0.000 1.106 250 F CA -0.401 57.765 58.000 0.277 0.000 1.170 250 F CB 0.401 39.663 39.000 0.437 0.000 1.113 250 F HN -0.048 nan 8.300 nan 0.000 0.521 251 H N 3.964 122.878 119.070 -0.260 0.000 2.580 251 H HA 0.558 5.125 4.556 0.018 0.000 0.322 251 H C -0.693 174.561 175.328 -0.124 0.000 1.082 251 H CA -0.295 55.684 56.048 -0.116 0.000 1.383 251 H CB 1.178 30.876 29.762 -0.106 0.000 1.450 251 H HN 0.377 nan 8.280 nan 0.000 0.505 252 V N 5.699 125.710 119.914 0.161 0.000 2.709 252 V HA 0.318 4.442 4.120 0.008 0.000 0.308 252 V C -2.322 173.916 176.094 0.239 0.000 1.062 252 V CA -2.188 60.231 62.300 0.199 0.000 0.901 252 V CB 2.111 34.081 31.823 0.245 0.000 1.003 252 V HN 0.684 nan 8.190 nan 0.000 0.425 253 P HA 0.143 nan 4.420 nan 0.000 0.271 253 P C 0.497 177.979 177.300 0.304 0.000 1.216 253 P CA 0.079 63.311 63.100 0.221 0.000 0.771 253 P CB 0.469 32.270 31.700 0.169 0.000 0.864 254 H N 3.317 122.543 119.070 0.261 0.000 2.431 254 H HA -0.227 4.332 4.556 0.006 0.000 0.297 254 H C 1.625 177.087 175.328 0.223 0.000 1.115 254 H CA 2.324 58.576 56.048 0.340 0.000 1.277 254 H CB -0.087 29.812 29.762 0.228 0.000 1.372 254 H HN 0.581 nan 8.280 nan 0.000 0.516 255 E N -0.247 120.018 120.200 0.109 0.000 2.331 255 E HA -0.198 4.156 4.350 0.008 0.000 0.199 255 E C 1.087 177.709 176.600 0.037 0.000 1.008 255 E CA 1.262 57.689 56.400 0.046 0.000 0.843 255 E CB -0.247 29.521 29.700 0.115 0.000 0.761 255 E HN 0.687 nan 8.360 nan 0.000 0.507 256 N N 0.199 118.922 118.700 0.039 0.000 2.280 256 N HA 0.051 4.795 4.740 0.008 0.000 0.192 256 N C -0.247 175.163 175.510 -0.166 0.000 1.109 256 N CA -0.393 52.645 53.050 -0.020 0.000 0.855 256 N CB 0.339 38.862 38.487 0.060 0.000 0.974 256 N HN 0.119 nan 8.380 nan 0.000 0.482 257 L N 2.138 123.238 121.223 -0.206 0.000 2.418 257 L HA 0.021 4.366 4.340 0.008 0.000 0.274 257 L C 1.143 177.861 176.870 -0.253 0.000 1.135 257 L CA 0.174 54.828 54.840 -0.309 0.000 0.870 257 L CB 0.731 42.570 42.059 -0.367 0.000 1.154 257 L HN 0.019 nan 8.230 nan 0.000 0.462 258 L N 6.328 127.401 121.223 -0.251 0.000 2.083 258 L HA 0.012 4.356 4.340 0.008 0.000 0.209 258 L C 0.677 177.456 176.870 -0.152 0.000 1.083 258 L CA 1.538 56.254 54.840 -0.207 0.000 0.752 258 L CB -0.165 41.771 42.059 -0.205 0.000 0.899 258 L HN 0.939 nan 8.230 nan 0.000 0.433 259 C N -5.483 113.729 119.300 -0.147 0.000 3.216 259 C HA 0.422 4.886 4.460 0.008 0.000 0.346 259 C C 0.108 175.048 174.990 -0.083 0.000 1.384 259 C CA -0.717 58.242 59.018 -0.097 0.000 1.208 259 C CB 0.263 27.952 27.740 -0.084 0.000 1.483 259 C HN 0.182 nan 8.230 nan 0.000 0.453 260 T N 3.266 117.800 114.554 -0.034 0.000 2.902 260 T HA 0.403 4.757 4.350 0.008 0.000 0.301 260 T C -2.350 172.338 174.700 -0.020 0.000 1.012 260 T CA 0.347 62.450 62.100 0.006 0.000 1.151 260 T CB -0.163 68.722 68.868 0.029 0.000 0.946 260 T HN 0.747 nan 8.240 nan 0.000 0.542 261 P HA 0.426 nan 4.420 nan 0.000 0.268 261 P C 0.753 178.051 177.300 -0.003 0.000 1.208 261 P CA 0.532 63.614 63.100 -0.030 0.000 0.777 261 P CB 0.377 32.077 31.700 0.000 0.000 0.875 262 G N -0.039 108.754 108.800 -0.012 0.000 2.297 262 G HA2 -0.164 3.800 3.960 0.008 0.000 0.209 262 G HA3 -0.164 3.800 3.960 0.008 0.000 0.209 262 G C 0.466 175.351 174.900 -0.025 0.000 1.267 262 G CA -0.351 44.742 45.100 -0.012 0.000 1.127 262 G HN 0.400 nan 8.290 nan 0.000 0.498 263 L N 0.576 121.779 121.223 -0.032 0.000 2.127 263 L HA -0.039 4.306 4.340 0.008 0.000 0.211 263 L C 2.920 179.761 176.870 -0.049 0.000 1.089 263 L CA 2.095 56.909 54.840 -0.044 0.000 0.757 263 L CB -0.346 41.688 42.059 -0.042 0.000 0.899 263 L HN 0.641 nan 8.230 nan 0.000 0.434 264 K N 0.465 120.837 120.400 -0.048 0.000 2.097 264 K HA -0.140 4.185 4.320 0.008 0.000 0.205 264 K C 2.182 178.744 176.600 -0.064 0.000 1.050 264 K CA 1.145 57.394 56.287 -0.063 0.000 0.938 264 K CB -0.001 32.465 32.500 -0.056 0.000 0.718 264 K HN 0.258 nan 8.250 nan 0.000 0.442 265 A N 1.223 124.015 122.820 -0.048 0.000 1.898 265 A HA -0.188 4.137 4.320 0.008 0.000 0.216 265 A C 2.133 179.722 177.584 0.009 0.000 1.181 265 A CA 1.279 53.292 52.037 -0.039 0.000 0.620 265 A CB -0.601 18.372 19.000 -0.044 0.000 0.819 265 A HN 0.368 nan 8.150 nan 0.000 0.442 266 Q N 0.098 119.918 119.800 0.033 0.000 2.124 266 Q HA -0.132 4.213 4.340 0.008 0.000 0.202 266 Q C 2.093 178.127 176.000 0.057 0.000 0.977 266 Q CA 2.021 57.885 55.803 0.100 0.000 0.850 266 Q CB -0.925 27.815 28.738 0.004 0.000 0.901 266 Q HN 0.554 nan 8.270 nan 0.000 0.429 267 G N 0.969 109.747 108.800 -0.036 0.000 2.442 267 G HA2 -0.220 3.745 3.960 0.008 0.000 0.219 267 G HA3 -0.220 3.745 3.960 0.008 0.000 0.219 267 G C 1.594 176.403 174.900 -0.152 0.000 1.141 267 G CA 0.824 45.850 45.100 -0.122 0.000 0.763 267 G HN 0.370 nan 8.290 nan 0.000 0.554 268 L N 0.125 121.282 121.223 -0.110 0.000 2.093 268 L HA -0.061 4.284 4.340 0.008 0.000 0.208 268 L C 2.981 179.799 176.870 -0.087 0.000 1.085 268 L CA 0.361 55.128 54.840 -0.122 0.000 0.755 268 L CB -0.448 41.543 42.059 -0.112 0.000 0.904 268 L HN 0.090 nan 8.230 nan 0.000 0.435 269 V N -0.074 119.832 119.914 -0.013 0.000 2.295 269 V HA -0.297 3.828 4.120 0.008 0.000 0.246 269 V C 2.486 178.658 176.094 0.131 0.000 1.049 269 V CA 2.049 64.368 62.300 0.032 0.000 1.024 269 V CB -0.490 31.398 31.823 0.108 0.000 0.648 269 V HN 0.513 nan 8.190 nan 0.000 0.447 270 E N 0.130 120.426 120.200 0.160 0.000 2.051 270 E HA -0.232 4.122 4.350 0.008 0.000 0.192 270 E C 2.203 178.942 176.600 0.231 0.000 0.991 270 E CA 1.987 58.525 56.400 0.230 0.000 0.799 270 E CB -0.141 29.686 29.700 0.212 0.000 0.748 270 E HN 0.632 nan 8.360 nan 0.000 0.449 271 T N 0.709 115.270 114.554 0.011 0.000 2.746 271 T HA -0.108 4.247 4.350 0.008 0.000 0.267 271 T C 1.864 176.606 174.700 0.071 0.000 1.039 271 T CA 1.236 63.312 62.100 -0.039 0.000 1.142 271 T CB -0.306 68.328 68.868 -0.390 0.000 0.866 271 T HN 0.344 nan 8.240 nan 0.000 0.444 272 A N 0.963 123.759 122.820 -0.040 0.000 1.858 272 A HA -0.009 4.316 4.320 0.008 0.000 0.216 272 A C 2.025 179.533 177.584 -0.127 0.000 1.190 272 A CA 1.345 53.299 52.037 -0.138 0.000 0.617 272 A CB -1.129 17.702 19.000 -0.282 0.000 0.827 272 A HN 0.509 nan 8.150 nan 0.000 0.443 273 F N -0.045 119.874 119.950 -0.052 0.000 2.293 273 F HA -0.077 4.454 4.527 0.007 0.000 0.300 273 F C 2.685 178.481 175.800 -0.006 0.000 1.086 273 F CA 0.629 58.588 58.000 -0.069 0.000 1.375 273 F CB 0.016 38.947 39.000 -0.115 0.000 1.045 273 F HN 0.296 nan 8.300 nan 0.000 0.516 274 A N -0.158 122.821 122.820 0.264 0.000 1.897 274 A HA -0.176 4.148 4.320 0.008 0.000 0.215 274 A C 2.180 179.848 177.584 0.140 0.000 1.181 274 A CA 1.270 53.438 52.037 0.219 0.000 0.620 274 A CB -0.591 18.636 19.000 0.377 0.000 0.821 274 A HN 0.319 nan 8.150 nan 0.000 0.443 275 M N 0.424 120.106 119.600 0.137 0.000 2.117 275 M HA -0.164 4.321 4.480 0.008 0.000 0.262 275 M C 2.524 178.838 176.300 0.023 0.000 1.065 275 M CA 1.913 57.257 55.300 0.073 0.000 1.114 275 M CB -0.333 32.295 32.600 0.047 0.000 1.361 275 M HN 0.652 nan 8.290 nan 0.000 0.408 276 S N 0.423 116.119 115.700 -0.006 0.000 2.402 276 S HA -0.039 4.435 4.470 0.008 0.000 0.229 276 S C 2.051 176.632 174.600 -0.031 0.000 1.021 276 S CA 0.891 59.065 58.200 -0.044 0.000 0.974 276 S CB -0.597 62.543 63.200 -0.101 0.000 0.800 276 S HN 0.441 nan 8.310 nan 0.000 0.484 277 A N 2.001 124.829 122.820 0.013 0.000 1.940 277 A HA 0.211 4.536 4.320 0.008 0.000 0.219 277 A C 2.503 180.089 177.584 0.003 0.000 1.176 277 A CA 1.860 53.900 52.037 0.004 0.000 0.631 277 A CB -1.394 17.621 19.000 0.024 0.000 0.814 277 A HN 0.887 nan 8.150 nan 0.000 0.446 278 A N -0.505 122.323 122.820 0.013 0.000 1.898 278 A HA 0.110 4.435 4.320 0.008 0.000 0.214 278 A C 2.129 179.726 177.584 0.022 0.000 1.183 278 A CA 1.249 53.301 52.037 0.025 0.000 0.622 278 A CB -0.500 18.521 19.000 0.035 0.000 0.824 278 A HN 0.442 nan 8.150 nan 0.000 0.444 279 L N -0.595 120.632 121.223 0.005 0.000 2.141 279 L HA -0.110 4.234 4.340 0.008 0.000 0.209 279 L C 2.418 179.251 176.870 -0.062 0.000 1.094 279 L CA 0.583 55.420 54.840 -0.006 0.000 0.763 279 L CB -0.487 41.567 42.059 -0.008 0.000 0.908 279 L HN 0.220 nan 8.230 nan 0.000 0.437 280 V N 0.675 120.538 119.914 -0.085 0.000 2.453 280 V HA -0.293 3.832 4.120 0.008 0.000 0.252 280 V C 2.557 178.540 176.094 -0.184 0.000 1.068 280 V CA 2.080 64.299 62.300 -0.135 0.000 1.070 280 V CB -1.010 30.770 31.823 -0.071 0.000 0.664 280 V HN 0.614 nan 8.190 nan 0.000 0.461 281 G N -0.813 107.932 108.800 -0.091 0.000 2.442 281 G HA2 -0.229 3.736 3.960 0.008 0.000 0.219 281 G HA3 -0.229 3.736 3.960 0.008 0.000 0.219 281 G C 1.711 176.552 174.900 -0.099 0.000 1.141 281 G CA 0.967 46.025 45.100 -0.071 0.000 0.763 281 G HN 0.647 nan 8.290 nan 0.000 0.554 282 A N 0.310 123.084 122.820 -0.076 0.000 1.968 282 A HA 0.168 4.492 4.320 0.008 0.000 0.217 282 A C 2.425 179.909 177.584 -0.166 0.000 1.169 282 A CA 1.516 53.527 52.037 -0.043 0.000 0.638 282 A CB -0.268 18.764 19.000 0.053 0.000 0.812 282 A HN 0.389 nan 8.150 nan 0.000 0.446 283 M N -0.445 118.909 119.600 -0.410 0.000 2.099 283 M HA -0.107 4.377 4.480 0.008 0.000 0.262 283 M C 2.524 178.437 176.300 -0.645 0.000 1.067 283 M CA 1.535 56.333 55.300 -0.836 0.000 1.124 283 M CB -0.373 31.473 32.600 -1.256 0.000 1.353 283 M HN 0.433 nan 8.290 nan 0.000 0.410 284 A N 0.439 122.839 122.820 -0.701 0.000 1.933 284 A HA -0.114 4.211 4.320 0.008 0.000 0.218 284 A C 2.089 179.616 177.584 -0.094 0.000 1.175 284 A CA 1.433 53.201 52.037 -0.448 0.000 0.628 284 A CB -0.922 17.895 19.000 -0.305 0.000 0.814 284 A HN 0.451 nan 8.150 nan 0.000 0.444 285 I N -0.237 120.280 120.570 -0.088 0.000 2.226 285 I HA -0.203 3.972 4.170 0.008 0.000 0.245 285 I C 2.711 178.861 176.117 0.056 0.000 1.100 285 I CA 1.127 62.420 61.300 -0.012 0.000 1.374 285 I CB -0.600 37.387 38.000 -0.021 0.000 1.057 285 I HN 0.384 nan 8.210 nan 0.000 0.413 286 G N 0.188 109.038 108.800 0.084 0.000 2.459 286 G HA2 -0.258 3.707 3.960 0.008 0.000 0.217 286 G HA3 -0.258 3.707 3.960 0.008 0.000 0.217 286 G C 1.658 176.679 174.900 0.201 0.000 1.183 286 G CA 1.574 46.782 45.100 0.179 0.000 0.776 286 G HN 0.291 nan 8.290 nan 0.000 0.552 287 T N 1.684 116.386 114.554 0.248 0.000 2.684 287 T HA -0.023 4.332 4.350 0.008 0.000 0.267 287 T C 2.809 177.624 174.700 0.192 0.000 1.036 287 T CA 1.767 64.025 62.100 0.264 0.000 1.148 287 T CB -0.458 68.671 68.868 0.435 0.000 0.863 287 T HN 0.387 nan 8.240 nan 0.000 0.436 288 A N 1.377 124.300 122.820 0.173 0.000 1.933 288 A HA -0.075 4.249 4.320 0.008 0.000 0.218 288 A C 2.294 179.984 177.584 0.177 0.000 1.175 288 A CA 1.675 53.803 52.037 0.151 0.000 0.628 288 A CB -0.573 18.485 19.000 0.097 0.000 0.814 288 A HN 0.411 nan 8.150 nan 0.000 0.444 289 R N -0.375 120.221 120.500 0.160 0.000 2.081 289 R HA -0.112 4.232 4.340 0.008 0.000 0.235 289 R C 2.303 178.728 176.300 0.209 0.000 1.131 289 R CA 1.401 57.623 56.100 0.204 0.000 0.960 289 R CB -0.391 30.001 30.300 0.153 0.000 0.856 289 R HN 0.447 nan 8.270 nan 0.000 0.436 290 A N 0.719 123.623 122.820 0.141 0.000 1.902 290 A HA -0.137 4.188 4.320 0.008 0.000 0.217 290 A C 2.347 179.957 177.584 0.044 0.000 1.181 290 A CA 1.754 53.832 52.037 0.067 0.000 0.623 290 A CB -0.797 18.222 19.000 0.032 0.000 0.818 290 A HN 0.541 nan 8.150 nan 0.000 0.443 291 A N -0.900 121.993 122.820 0.123 0.000 1.858 291 A HA -0.071 4.254 4.320 0.008 0.000 0.216 291 A C 2.074 179.865 177.584 0.346 0.000 1.190 291 A CA 1.743 53.937 52.037 0.261 0.000 0.617 291 A CB -0.843 18.361 19.000 0.340 0.000 0.827 291 A HN 0.809 nan 8.150 nan 0.000 0.443 292 F N 1.027 121.069 119.950 0.152 0.000 2.126 292 F HA -0.177 4.354 4.527 0.008 0.000 0.299 292 F C 2.131 178.002 175.800 0.117 0.000 1.096 292 F CA 2.289 60.362 58.000 0.123 0.000 1.255 292 F CB -0.374 38.672 39.000 0.076 0.000 0.997 292 F HN 0.387 nan 8.300 nan 0.000 0.479 293 E N -0.154 119.992 120.200 -0.089 0.000 2.072 293 E HA -0.234 4.120 4.350 0.008 0.000 0.190 293 E C 2.171 178.685 176.600 -0.142 0.000 0.982 293 E CA 1.188 57.452 56.400 -0.226 0.000 0.803 293 E CB -0.316 29.361 29.700 -0.038 0.000 0.755 293 E HN 0.579 nan 8.360 nan 0.000 0.453 294 E N 0.731 120.899 120.200 -0.053 0.000 2.070 294 E HA -0.243 4.112 4.350 0.008 0.000 0.197 294 E C 1.993 178.680 176.600 0.146 0.000 1.004 294 E CA 1.276 57.669 56.400 -0.011 0.000 0.805 294 E CB -0.071 29.499 29.700 -0.217 0.000 0.744 294 E HN 0.225 nan 8.360 nan 0.000 0.451 295 A N 0.617 123.577 122.820 0.233 0.000 1.933 295 A HA -0.155 4.170 4.320 0.008 0.000 0.218 295 A C 2.128 179.755 177.584 0.070 0.000 1.175 295 A CA 1.287 53.441 52.037 0.196 0.000 0.628 295 A CB -0.625 18.461 19.000 0.142 0.000 0.814 295 A HN 0.386 nan 8.150 nan 0.000 0.444 296 L N -0.163 120.965 121.223 -0.158 0.000 2.046 296 L HA -0.098 4.246 4.340 0.008 0.000 0.208 296 L C 2.376 179.182 176.870 -0.106 0.000 1.077 296 L CA 1.825 56.525 54.840 -0.234 0.000 0.747 296 L CB -0.424 41.277 42.059 -0.597 0.000 0.896 296 L HN 0.148 nan 8.230 nan 0.000 0.432 297 V N -0.660 119.210 119.914 -0.073 0.000 2.295 297 V HA -0.303 3.821 4.120 0.008 0.000 0.246 297 V C 2.299 178.392 176.094 -0.001 0.000 1.049 297 V CA 2.124 64.398 62.300 -0.043 0.000 1.024 297 V CB -0.844 30.965 31.823 -0.024 0.000 0.648 297 V HN 0.535 nan 8.190 nan 0.000 0.447 298 F N 1.519 121.437 119.950 -0.053 0.000 2.095 298 F HA -0.180 4.351 4.527 0.008 0.000 0.298 298 F C 2.294 178.068 175.800 -0.044 0.000 1.104 298 F CA 1.661 59.646 58.000 -0.024 0.000 1.232 298 F CB -0.451 38.572 39.000 0.039 0.000 0.987 298 F HN 0.076 nan 8.300 nan 0.000 0.475 299 A N -0.200 122.693 122.820 0.123 0.000 2.019 299 A HA -0.172 4.153 4.320 0.008 0.000 0.219 299 A C 2.064 179.580 177.584 -0.114 0.000 1.164 299 A CA 1.689 53.748 52.037 0.037 0.000 0.644 299 A CB -0.569 18.490 19.000 0.097 0.000 0.805 299 A HN 0.505 nan 8.150 nan 0.000 0.449 300 K N -0.246 120.040 120.400 -0.191 0.000 2.367 300 K HA 0.051 4.376 4.320 0.008 0.000 0.194 300 K C 1.170 177.327 176.600 -0.739 0.000 1.027 300 K CA 0.797 56.893 56.287 -0.319 0.000 1.075 300 K CB 0.282 32.666 32.500 -0.193 0.000 0.845 300 K HN 0.568 nan 8.250 nan 0.000 0.529 301 S N -0.764 114.562 115.700 -0.623 0.000 2.666 301 S HA 0.133 4.608 4.470 0.008 0.000 0.239 301 S C -0.198 174.160 174.600 -0.404 0.000 1.031 301 S CA -0.609 57.204 58.200 -0.645 0.000 1.015 301 S CB 0.483 63.492 63.200 -0.319 0.000 0.981 301 S HN 0.010 nan 8.310 nan 0.000 0.547 302 D N 1.664 121.826 120.400 -0.397 0.000 2.646 302 D HA 0.334 4.979 4.640 0.008 0.000 0.245 302 D C 0.413 176.669 176.300 -0.074 0.000 1.099 302 D CA -0.067 53.729 54.000 -0.340 0.000 0.849 302 D CB 2.533 42.730 40.800 -1.006 0.000 1.448 302 D HN 0.201 nan 8.370 nan 0.000 0.489 303 T N 0.011 114.565 114.554 0.000 0.000 3.040 303 T HA 0.065 4.420 4.350 0.008 0.000 0.250 303 T C 0.867 175.595 174.700 0.047 0.000 1.058 303 T CA -0.197 61.919 62.100 0.028 0.000 0.988 303 T CB 0.164 69.022 68.868 -0.017 0.000 0.993 303 T HN 0.470 nan 8.240 nan 0.000 0.519 304 R N 1.111 121.627 120.500 0.026 0.000 3.251 304 R HA -0.170 4.175 4.340 0.008 0.000 0.249 304 R C 1.255 177.590 176.300 0.058 0.000 0.949 304 R CA 0.746 56.889 56.100 0.072 0.000 0.645 304 R CB -2.572 27.803 30.300 0.125 0.000 1.065 304 R HN 1.113 nan 8.270 nan 0.000 0.452 305 G N -1.985 106.837 108.800 0.037 0.000 2.153 305 G HA2 -0.309 3.656 3.960 0.008 0.000 0.252 305 G HA3 -0.309 3.656 3.960 0.008 0.000 0.252 305 G C 0.598 175.514 174.900 0.027 0.000 0.994 305 G CA 0.872 45.988 45.100 0.027 0.000 0.698 305 G HN 0.875 nan 8.290 nan 0.000 0.521 306 G N -1.026 107.796 108.800 0.037 0.000 2.702 306 G HA2 0.670 4.634 3.960 0.008 0.000 0.254 306 G HA3 0.670 4.634 3.960 0.008 0.000 0.254 306 G C 1.067 175.968 174.900 0.003 0.000 1.380 306 G CA 0.787 45.912 45.100 0.042 0.000 1.042 306 G HN 1.304 nan 8.290 nan 0.000 0.557 307 S N -1.745 113.951 115.700 -0.007 0.000 2.559 307 S HA 0.290 4.765 4.470 0.008 0.000 0.226 307 S C 0.384 174.920 174.600 -0.107 0.000 1.000 307 S CA -0.071 58.100 58.200 -0.049 0.000 0.948 307 S CB -0.226 62.956 63.200 -0.031 0.000 0.870 307 S HN 0.775 nan 8.310 nan 0.000 0.497 308 K N 0.066 120.392 120.400 -0.124 0.000 2.536 308 K HA 0.412 4.737 4.320 0.008 0.000 0.269 308 K C -1.442 175.035 176.600 -0.205 0.000 0.965 308 K CA -0.902 55.252 56.287 -0.223 0.000 0.860 308 K CB 0.520 32.902 32.500 -0.198 0.000 1.423 308 K HN 0.018 nan 8.250 nan 0.000 0.438 309 H N 2.142 121.137 119.070 -0.126 0.000 3.001 309 H HA 0.004 4.564 4.556 0.008 0.000 0.334 309 H C 1.388 176.614 175.328 -0.170 0.000 1.034 309 H CA 0.482 56.452 56.048 -0.130 0.000 1.420 309 H CB 0.588 30.283 29.762 -0.112 0.000 1.405 309 H HN 0.743 nan 8.280 nan 0.000 0.593 310 I N 0.524 121.120 120.570 0.043 0.000 2.700 310 I HA -0.146 4.029 4.170 0.008 0.000 0.261 310 I C 2.163 178.310 176.117 0.049 0.000 1.219 310 I CA 1.133 62.487 61.300 0.091 0.000 1.463 310 I CB -0.215 37.929 38.000 0.239 0.000 1.092 310 I HN 0.469 nan 8.210 nan 0.000 0.452 311 I N 1.365 121.952 120.570 0.029 0.000 2.700 311 I HA -0.223 3.952 4.170 0.008 0.000 0.261 311 I C 1.980 178.093 176.117 -0.008 0.000 1.219 311 I CA 1.258 62.576 61.300 0.031 0.000 1.463 311 I CB -0.004 38.009 38.000 0.021 0.000 1.092 311 I HN 0.258 nan 8.210 nan 0.000 0.452 312 E N 0.015 120.154 120.200 -0.103 0.000 2.502 312 E HA -0.012 4.343 4.350 0.008 0.000 0.194 312 E C -0.069 176.423 176.600 -0.181 0.000 1.062 312 E CA 0.250 56.560 56.400 -0.151 0.000 0.867 312 E CB -0.027 29.549 29.700 -0.206 0.000 0.888 312 E HN 0.421 nan 8.360 nan 0.000 0.510 313 H N 0.748 119.839 119.070 0.034 0.000 2.604 313 H HA 0.150 4.711 4.556 0.008 0.000 0.306 313 H C 0.878 176.223 175.328 0.029 0.000 1.075 313 H CA -0.072 55.993 56.048 0.028 0.000 1.357 313 H CB 1.223 31.003 29.762 0.029 0.000 1.426 313 H HN 0.186 nan 8.280 nan 0.000 0.470 314 Q N 1.919 121.803 119.800 0.139 0.000 2.133 314 Q HA -0.151 4.194 4.340 0.008 0.000 0.208 314 Q C 1.720 177.767 176.000 0.078 0.000 0.991 314 Q CA 1.923 57.776 55.803 0.084 0.000 0.867 314 Q CB 0.108 28.882 28.738 0.061 0.000 0.911 314 Q HN 0.525 nan 8.270 nan 0.000 0.417 315 S N 0.080 115.827 115.700 0.079 0.000 2.402 315 S HA -0.095 4.380 4.470 0.008 0.000 0.229 315 S C 2.112 176.752 174.600 0.067 0.000 1.021 315 S CA 1.019 59.252 58.200 0.055 0.000 0.974 315 S CB -0.090 63.128 63.200 0.030 0.000 0.800 315 S HN 0.151 nan 8.310 nan 0.000 0.484 316 V N 2.051 122.026 119.914 0.102 0.000 2.283 316 V HA -0.137 3.987 4.120 0.008 0.000 0.243 316 V C 2.713 178.865 176.094 0.097 0.000 1.039 316 V CA 1.550 63.914 62.300 0.107 0.000 1.016 316 V CB -1.340 30.574 31.823 0.152 0.000 0.650 316 V HN 0.516 nan 8.190 nan 0.000 0.449 317 A N 0.201 123.077 122.820 0.094 0.000 1.903 317 A HA -0.343 3.982 4.320 0.008 0.000 0.219 317 A C 1.977 179.609 177.584 0.080 0.000 1.191 317 A CA 2.437 54.524 52.037 0.083 0.000 0.638 317 A CB -0.834 18.206 19.000 0.067 0.000 0.823 317 A HN 0.558 nan 8.150 nan 0.000 0.451 318 D N -0.308 120.131 120.400 0.065 0.000 2.123 318 D HA -0.133 4.511 4.640 0.008 0.000 0.196 318 D C 1.962 178.295 176.300 0.055 0.000 0.992 318 D CA 1.283 55.314 54.000 0.051 0.000 0.833 318 D CB -0.184 40.639 40.800 0.039 0.000 0.954 318 D HN 0.301 nan 8.370 nan 0.000 0.455 319 K N 0.439 120.876 120.400 0.062 0.000 2.057 319 K HA -0.048 4.276 4.320 0.008 0.000 0.207 319 K C 2.425 179.089 176.600 0.107 0.000 1.049 319 K CA 0.401 56.727 56.287 0.065 0.000 0.931 319 K CB -0.639 31.894 32.500 0.054 0.000 0.714 319 K HN 0.270 nan 8.250 nan 0.000 0.440 320 L N 0.522 121.834 121.223 0.148 0.000 2.093 320 L HA -0.117 4.227 4.340 0.008 0.000 0.208 320 L C 2.468 179.471 176.870 0.221 0.000 1.085 320 L CA 0.825 55.828 54.840 0.273 0.000 0.755 320 L CB -0.413 41.808 42.059 0.271 0.000 0.904 320 L HN 0.077 nan 8.230 nan 0.000 0.435 321 I N -0.033 120.608 120.570 0.120 0.000 2.179 321 I HA -0.310 3.864 4.170 0.008 0.000 0.242 321 I C 2.119 178.234 176.117 -0.003 0.000 1.088 321 I CA 1.330 62.660 61.300 0.050 0.000 1.357 321 I CB -0.365 37.659 38.000 0.041 0.000 1.051 321 I HN 0.271 nan 8.210 nan 0.000 0.409 322 D N 0.369 120.778 120.400 0.014 0.000 2.117 322 D HA -0.155 4.490 4.640 0.008 0.000 0.197 322 D C 2.284 178.562 176.300 -0.037 0.000 0.987 322 D CA 1.174 55.171 54.000 -0.006 0.000 0.829 322 D CB -0.465 40.341 40.800 0.011 0.000 0.961 322 D HN 0.371 nan 8.370 nan 0.000 0.460 323 C N 0.703 119.988 119.300 -0.026 0.000 2.413 323 C HA -0.126 4.339 4.460 0.008 0.000 0.277 323 C C 2.560 177.360 174.990 -0.317 0.000 1.228 323 C CA 0.563 59.532 59.018 -0.082 0.000 1.731 323 C CB -0.605 27.191 27.740 0.094 0.000 2.042 323 C HN 0.235 nan 8.230 nan 0.000 0.468 324 K N 1.265 121.363 120.400 -0.503 0.000 2.044 324 K HA -0.109 4.215 4.320 0.008 0.000 0.210 324 K C 1.572 177.983 176.600 -0.315 0.000 1.049 324 K CA 1.734 57.638 56.287 -0.638 0.000 0.927 324 K CB -0.800 31.442 32.500 -0.430 0.000 0.713 324 K HN 0.540 nan 8.250 nan 0.000 0.443 325 I N 0.082 120.544 120.570 -0.179 0.000 2.226 325 I HA -0.280 3.895 4.170 0.008 0.000 0.245 325 I C 2.337 178.415 176.117 -0.065 0.000 1.100 325 I CA 1.264 62.503 61.300 -0.101 0.000 1.374 325 I CB -0.169 37.800 38.000 -0.051 0.000 1.057 325 I HN 0.165 nan 8.210 nan 0.000 0.413 326 R N 0.399 120.862 120.500 -0.061 0.000 2.081 326 R HA -0.136 4.209 4.340 0.008 0.000 0.235 326 R C 2.293 178.569 176.300 -0.040 0.000 1.131 326 R CA 1.248 57.336 56.100 -0.021 0.000 0.960 326 R CB -0.347 29.909 30.300 -0.073 0.000 0.856 326 R HN 0.332 nan 8.270 nan 0.000 0.436 327 L N 0.148 121.295 121.223 -0.126 0.000 2.027 327 L HA -0.160 4.185 4.340 0.008 0.000 0.206 327 L C 2.524 179.313 176.870 -0.135 0.000 1.074 327 L CA 1.118 55.877 54.840 -0.134 0.000 0.745 327 L CB -0.283 41.650 42.059 -0.209 0.000 0.898 327 L HN 0.116 nan 8.230 nan 0.000 0.433 328 E N 0.169 120.274 120.200 -0.159 0.000 2.031 328 E HA -0.207 4.148 4.350 0.008 0.000 0.193 328 E C 2.155 178.664 176.600 -0.152 0.000 0.994 328 E CA 2.210 58.505 56.400 -0.175 0.000 0.800 328 E CB -0.304 29.295 29.700 -0.169 0.000 0.752 328 E HN 0.518 nan 8.360 nan 0.000 0.447 329 T N -2.045 112.463 114.554 -0.077 0.000 2.746 329 T HA -0.123 4.232 4.350 0.008 0.000 0.267 329 T C 2.218 176.918 174.700 -0.000 0.000 1.039 329 T CA 1.589 63.657 62.100 -0.053 0.000 1.142 329 T CB -0.672 68.194 68.868 -0.004 0.000 0.866 329 T HN 0.014 nan 8.240 nan 0.000 0.444 330 S N 1.262 117.036 115.700 0.122 0.000 2.359 330 S HA -0.097 4.377 4.470 0.008 0.000 0.224 330 S C 2.172 176.745 174.600 -0.045 0.000 1.035 330 S CA 1.493 59.770 58.200 0.128 0.000 1.018 330 S CB -0.416 62.828 63.200 0.074 0.000 0.876 330 S HN 0.564 nan 8.310 nan 0.000 0.448 331 R N 0.259 120.651 120.500 -0.181 0.000 2.092 331 R HA -0.012 4.333 4.340 0.008 0.000 0.231 331 R C 1.958 177.946 176.300 -0.521 0.000 1.119 331 R CA 0.832 56.687 56.100 -0.409 0.000 0.970 331 R CB -0.286 29.674 30.300 -0.566 0.000 0.864 331 R HN 0.220 nan 8.270 nan 0.000 0.440 332 L N 0.587 121.603 121.223 -0.344 0.000 2.012 332 L HA -0.191 4.154 4.340 0.008 0.000 0.210 332 L C 2.174 179.029 176.870 -0.025 0.000 1.073 332 L CA 1.432 56.166 54.840 -0.175 0.000 0.748 332 L CB -1.057 40.912 42.059 -0.150 0.000 0.891 332 L HN 0.261 nan 8.230 nan 0.000 0.431 333 L N -1.151 120.046 121.223 -0.045 0.000 2.017 333 L HA -0.159 4.186 4.340 0.008 0.000 0.208 333 L C 2.488 179.398 176.870 0.066 0.000 1.073 333 L CA 1.448 56.289 54.840 0.001 0.000 0.745 333 L CB -0.609 41.434 42.059 -0.026 0.000 0.894 333 L HN 0.028 nan 8.230 nan 0.000 0.432 334 V N -1.303 118.654 119.914 0.072 0.000 2.255 334 V HA -0.314 3.811 4.120 0.008 0.000 0.247 334 V C 2.284 178.562 176.094 0.307 0.000 1.051 334 V CA 2.139 64.533 62.300 0.157 0.000 1.018 334 V CB -0.920 30.996 31.823 0.155 0.000 0.641 334 V HN 0.545 nan 8.190 nan 0.000 0.445 335 W N 0.453 121.775 121.300 0.038 0.000 2.363 335 W HA -0.106 4.558 4.660 0.008 0.000 0.296 335 W C 2.515 179.053 176.519 0.031 0.000 1.212 335 W CA 1.343 58.713 57.345 0.043 0.000 1.260 335 W CB -1.049 28.455 29.460 0.073 0.000 1.131 335 W HN 0.196 nan 8.180 nan 0.000 0.530 336 K N 0.861 121.419 120.400 0.263 0.000 2.063 336 K HA -0.146 4.179 4.320 0.008 0.000 0.208 336 K C 2.098 178.751 176.600 0.089 0.000 1.048 336 K CA 2.213 58.582 56.287 0.138 0.000 0.928 336 K CB -0.797 31.760 32.500 0.095 0.000 0.713 336 K HN -0.053 nan 8.250 nan 0.000 0.442 337 A N 0.161 123.036 122.820 0.092 0.000 1.898 337 A HA -0.069 4.256 4.320 0.008 0.000 0.216 337 A C 2.283 179.896 177.584 0.047 0.000 1.181 337 A CA 1.802 53.870 52.037 0.051 0.000 0.620 337 A CB -0.878 18.150 19.000 0.047 0.000 0.819 337 A HN 0.274 nan 8.150 nan 0.000 0.442 338 V N -3.322 116.635 119.914 0.073 0.000 2.591 338 V HA -0.101 4.024 4.120 0.008 0.000 0.249 338 V C 2.115 178.227 176.094 0.029 0.000 1.053 338 V CA 2.511 64.841 62.300 0.049 0.000 1.068 338 V CB -1.565 30.287 31.823 0.049 0.000 0.689 338 V HN 0.355 nan 8.190 nan 0.000 0.462 339 T N 1.053 115.625 114.554 0.030 0.000 2.708 339 T HA -0.162 4.192 4.350 0.008 0.000 0.266 339 T C 1.945 176.651 174.700 0.009 0.000 1.037 339 T CA 2.553 64.658 62.100 0.009 0.000 1.146 339 T CB -0.587 68.288 68.868 0.011 0.000 0.865 339 T HN 0.691 nan 8.240 nan 0.000 0.435 340 T N 2.422 116.984 114.554 0.012 0.000 2.684 340 T HA -0.018 4.336 4.350 0.008 0.000 0.267 340 T C 1.961 176.667 174.700 0.010 0.000 1.036 340 T CA 0.993 63.094 62.100 0.001 0.000 1.148 340 T CB -0.534 68.327 68.868 -0.012 0.000 0.863 340 T HN 0.243 nan 8.240 nan 0.000 0.436 341 L N 0.597 121.832 121.223 0.019 0.000 2.127 341 L HA -0.114 4.230 4.340 0.008 0.000 0.211 341 L C 2.450 179.363 176.870 0.072 0.000 1.089 341 L CA 1.386 56.260 54.840 0.057 0.000 0.757 341 L CB -0.454 41.646 42.059 0.068 0.000 0.899 341 L HN 0.362 nan 8.230 nan 0.000 0.434 342 E N -1.116 119.110 120.200 0.042 0.000 2.489 342 E HA -0.076 4.278 4.350 0.008 0.000 0.193 342 E C 0.184 176.801 176.600 0.028 0.000 1.057 342 E CA -0.162 56.258 56.400 0.033 0.000 0.866 342 E CB 0.150 29.859 29.700 0.015 0.000 0.916 342 E HN 0.223 nan 8.360 nan 0.000 0.500 343 D N 1.362 121.779 120.400 0.029 0.000 2.365 343 D HA 0.004 4.649 4.640 0.008 0.000 0.237 343 D C 0.430 176.751 176.300 0.035 0.000 1.190 343 D CA 0.139 54.152 54.000 0.022 0.000 0.867 343 D CB 0.761 41.569 40.800 0.012 0.000 1.050 343 D HN 0.007 nan 8.370 nan 0.000 0.491 344 E N 2.185 122.402 120.200 0.029 0.000 2.265 344 E HA -0.135 4.220 4.350 0.008 0.000 0.196 344 E C 1.498 178.118 176.600 0.035 0.000 0.996 344 E CA 0.661 57.081 56.400 0.034 0.000 0.832 344 E CB 0.189 29.902 29.700 0.023 0.000 0.756 344 E HN 0.552 nan 8.360 nan 0.000 0.491 345 A N 0.510 123.346 122.820 0.027 0.000 2.235 345 A HA 0.065 4.390 4.320 0.008 0.000 0.208 345 A C 0.775 178.377 177.584 0.030 0.000 1.172 345 A CA 0.299 52.351 52.037 0.025 0.000 0.786 345 A CB -0.039 18.972 19.000 0.018 0.000 0.804 345 A HN 0.052 nan 8.150 nan 0.000 0.479 346 L N -0.028 121.218 121.223 0.038 0.000 2.331 346 L HA 0.355 4.699 4.340 0.008 0.000 0.275 346 L C 0.105 177.013 176.870 0.063 0.000 1.022 346 L CA -0.731 54.131 54.840 0.037 0.000 0.812 346 L CB 1.516 43.586 42.059 0.018 0.000 1.257 346 L HN 0.195 nan 8.230 nan 0.000 0.435 347 E N 1.168 121.401 120.200 0.055 0.000 2.383 347 E HA -0.098 4.257 4.350 0.008 0.000 0.264 347 E C 0.202 176.875 176.600 0.121 0.000 1.050 347 E CA 0.032 56.486 56.400 0.090 0.000 0.896 347 E CB 1.069 30.805 29.700 0.061 0.000 0.982 347 E HN 0.623 nan 8.360 nan 0.000 0.424 348 W N 4.723 126.027 121.300 0.008 0.000 2.318 348 W HA -0.289 4.376 4.660 0.008 0.000 0.313 348 W C 1.622 178.150 176.519 0.015 0.000 1.221 348 W CA 1.900 59.250 57.345 0.009 0.000 1.266 348 W CB 0.051 29.515 29.460 0.006 0.000 1.150 348 W HN 0.602 nan 8.180 nan 0.000 0.496 349 K N -0.054 120.290 120.400 -0.093 0.000 2.152 349 K HA -0.182 4.142 4.320 0.008 0.000 0.206 349 K C 1.653 178.125 176.600 -0.213 0.000 1.048 349 K CA 1.928 58.104 56.287 -0.184 0.000 0.933 349 K CB -1.022 31.472 32.500 -0.010 0.000 0.721 349 K HN 0.102 nan 8.250 nan 0.000 0.447 350 V N 1.760 121.584 119.914 -0.151 0.000 2.323 350 V HA -0.181 3.943 4.120 0.008 0.000 0.244 350 V C 2.269 178.245 176.094 -0.197 0.000 1.041 350 V CA 1.799 64.024 62.300 -0.126 0.000 1.025 350 V CB -0.427 31.354 31.823 -0.070 0.000 0.656 350 V HN 0.348 nan 8.190 nan 0.000 0.451 351 K N -0.182 120.048 120.400 -0.283 0.000 2.026 351 K HA -0.189 4.136 4.320 0.008 0.000 0.208 351 K C 2.122 178.414 176.600 -0.514 0.000 1.048 351 K CA 1.590 57.668 56.287 -0.349 0.000 0.929 351 K CB -0.429 31.864 32.500 -0.345 0.000 0.713 351 K HN 0.276 nan 8.250 nan 0.000 0.439 352 L N 1.829 122.539 121.223 -0.855 0.000 2.017 352 L HA -0.185 4.160 4.340 0.008 0.000 0.208 352 L C 2.367 179.040 176.870 -0.329 0.000 1.073 352 L CA 1.822 56.229 54.840 -0.722 0.000 0.745 352 L CB -0.406 41.144 42.059 -0.847 0.000 0.894 352 L HN 0.197 nan 8.230 nan 0.000 0.432 353 E N -0.597 119.450 120.200 -0.255 0.000 2.085 353 E HA -0.315 4.039 4.350 0.008 0.000 0.194 353 E C 2.167 178.707 176.600 -0.101 0.000 0.994 353 E CA 2.034 58.355 56.400 -0.132 0.000 0.801 353 E CB -0.191 29.477 29.700 -0.054 0.000 0.743 353 E HN 0.514 nan 8.360 nan 0.000 0.453 354 M N 0.523 120.056 119.600 -0.112 0.000 2.175 354 M HA -0.064 4.421 4.480 0.008 0.000 0.264 354 M C 1.973 178.239 176.300 -0.056 0.000 1.063 354 M CA 1.794 57.053 55.300 -0.068 0.000 1.119 354 M CB -0.307 32.257 32.600 -0.061 0.000 1.377 354 M HN 0.117 nan 8.290 nan 0.000 0.415 355 A N -0.203 122.562 122.820 -0.091 0.000 1.929 355 A HA -0.088 4.237 4.320 0.008 0.000 0.216 355 A C 2.027 179.593 177.584 -0.030 0.000 1.176 355 A CA 1.614 53.619 52.037 -0.053 0.000 0.628 355 A CB -0.530 18.428 19.000 -0.070 0.000 0.816 355 A HN 0.522 nan 8.150 nan 0.000 0.444 356 M N -0.497 119.075 119.600 -0.048 0.000 2.067 356 M HA -0.170 4.314 4.480 0.008 0.000 0.260 356 M C 2.241 178.541 176.300 -0.001 0.000 1.069 356 M CA 1.522 56.806 55.300 -0.026 0.000 1.117 356 M CB -1.693 30.880 32.600 -0.045 0.000 1.334 356 M HN 0.516 nan 8.290 nan 0.000 0.407 357 Q N -0.331 119.468 119.800 -0.002 0.000 2.096 357 Q HA -0.186 4.158 4.340 0.008 0.000 0.208 357 Q C 2.021 178.060 176.000 0.066 0.000 0.993 357 Q CA 2.532 58.351 55.803 0.026 0.000 0.862 357 Q CB -0.324 28.418 28.738 0.006 0.000 0.915 357 Q HN 0.544 nan 8.270 nan 0.000 0.416 358 T N 0.912 115.494 114.554 0.048 0.000 2.652 358 T HA -0.172 4.182 4.350 0.008 0.000 0.267 358 T C 1.716 176.468 174.700 0.087 0.000 1.039 358 T CA 1.197 63.341 62.100 0.074 0.000 1.153 358 T CB -0.141 68.756 68.868 0.048 0.000 0.863 358 T HN 0.131 nan 8.240 nan 0.000 0.428 359 K N 0.976 121.407 120.400 0.052 0.000 2.026 359 K HA -0.014 4.310 4.320 0.008 0.000 0.208 359 K C 2.309 178.944 176.600 0.058 0.000 1.048 359 K CA 1.271 57.584 56.287 0.043 0.000 0.929 359 K CB -0.621 31.893 32.500 0.022 0.000 0.713 359 K HN 0.372 nan 8.250 nan 0.000 0.439 360 I N -0.056 120.552 120.570 0.063 0.000 2.127 360 I HA -0.323 3.851 4.170 0.008 0.000 0.241 360 I C 2.491 178.655 176.117 0.079 0.000 1.075 360 I CA 1.565 62.903 61.300 0.063 0.000 1.334 360 I CB -0.462 37.573 38.000 0.059 0.000 1.040 360 I HN 0.166 nan 8.210 nan 0.000 0.405 361 Y N 1.814 122.118 120.300 0.005 0.000 2.133 361 Y HA -0.314 4.240 4.550 0.008 0.000 0.287 361 Y C 2.982 178.884 175.900 0.004 0.000 1.134 361 Y CA 2.355 60.458 58.100 0.004 0.000 1.133 361 Y CB -0.708 37.752 38.460 -0.000 0.000 0.987 361 Y HN 0.299 nan 8.280 nan 0.000 0.502 362 T N -2.852 111.734 114.554 0.053 0.000 2.788 362 T HA -0.215 4.140 4.350 0.008 0.000 0.268 362 T C 1.795 176.439 174.700 -0.094 0.000 1.044 362 T CA 2.074 64.148 62.100 -0.043 0.000 1.139 362 T CB -1.315 67.574 68.868 0.035 0.000 0.867 362 T HN 0.574 nan 8.240 nan 0.000 0.454 363 T N -0.607 113.929 114.554 -0.031 0.000 2.937 363 T HA -0.012 4.343 4.350 0.008 0.000 0.260 363 T C 1.681 176.384 174.700 0.005 0.000 1.051 363 T CA 0.906 63.029 62.100 0.039 0.000 1.141 363 T CB -0.446 68.491 68.868 0.115 0.000 0.879 363 T HN 0.189 nan 8.240 nan 0.000 0.459 364 D N 1.161 121.528 120.400 -0.056 0.000 2.097 364 D HA -0.026 4.618 4.640 0.008 0.000 0.195 364 D C 2.248 178.472 176.300 -0.126 0.000 0.989 364 D CA 0.751 54.706 54.000 -0.076 0.000 0.827 364 D CB -0.520 40.230 40.800 -0.082 0.000 0.966 364 D HN 0.250 nan 8.370 nan 0.000 0.456 365 V N 0.964 120.723 119.914 -0.260 0.000 2.667 365 V HA -0.148 3.976 4.120 0.008 0.000 0.252 365 V C 2.344 178.348 176.094 -0.150 0.000 1.065 365 V CA 1.405 63.527 62.300 -0.297 0.000 1.083 365 V CB -0.413 31.001 31.823 -0.682 0.000 0.692 365 V HN 0.160 nan 8.190 nan 0.000 0.468 366 A N -0.123 122.643 122.820 -0.090 0.000 1.908 366 A HA -0.187 4.138 4.320 0.008 0.000 0.218 366 A C 2.363 179.969 177.584 0.036 0.000 1.181 366 A CA 2.260 54.302 52.037 0.008 0.000 0.627 366 A CB -0.684 18.372 19.000 0.093 0.000 0.818 366 A HN 0.352 nan 8.150 nan 0.000 0.445 367 V N 0.227 120.154 119.914 0.023 0.000 2.255 367 V HA -0.317 3.808 4.120 0.008 0.000 0.247 367 V C 2.389 178.487 176.094 0.007 0.000 1.051 367 V CA 2.409 64.720 62.300 0.017 0.000 1.018 367 V CB -1.090 30.733 31.823 -0.000 0.000 0.641 367 V HN 0.677 nan 8.190 nan 0.000 0.445 368 E N -0.821 119.370 120.200 -0.016 0.000 2.130 368 E HA -0.293 4.062 4.350 0.008 0.000 0.196 368 E C 2.268 178.869 176.600 0.002 0.000 0.998 368 E CA 1.695 58.085 56.400 -0.016 0.000 0.806 368 E CB -0.479 29.199 29.700 -0.036 0.000 0.738 368 E HN 0.676 nan 8.360 nan 0.000 0.459 369 C N 0.473 119.778 119.300 0.008 0.000 2.432 369 C HA -0.109 4.355 4.460 0.008 0.000 0.277 369 C C 2.696 177.738 174.990 0.086 0.000 1.249 369 C CA 0.669 59.711 59.018 0.040 0.000 1.725 369 C CB -0.740 27.018 27.740 0.031 0.000 2.028 369 C HN 0.224 nan 8.230 nan 0.000 0.477 370 V N 1.185 121.154 119.914 0.092 0.000 2.295 370 V HA -0.198 3.927 4.120 0.008 0.000 0.246 370 V C 2.297 178.432 176.094 0.069 0.000 1.049 370 V CA 2.460 64.838 62.300 0.130 0.000 1.024 370 V CB -0.606 31.294 31.823 0.128 0.000 0.648 370 V HN 0.562 nan 8.190 nan 0.000 0.447 371 I N 0.098 120.687 120.570 0.031 0.000 2.226 371 I HA -0.236 3.939 4.170 0.008 0.000 0.245 371 I C 2.273 178.369 176.117 -0.034 0.000 1.100 371 I CA 1.603 62.899 61.300 -0.007 0.000 1.374 371 I CB -0.490 37.508 38.000 -0.004 0.000 1.057 371 I HN 0.318 nan 8.210 nan 0.000 0.413 372 D N 1.026 121.420 120.400 -0.009 0.000 2.117 372 D HA -0.130 4.515 4.640 0.008 0.000 0.197 372 D C 2.271 178.556 176.300 -0.025 0.000 0.987 372 D CA 1.520 55.515 54.000 -0.009 0.000 0.829 372 D CB -0.174 40.637 40.800 0.019 0.000 0.961 372 D HN 0.324 nan 8.370 nan 0.000 0.460 373 A N 0.485 123.304 122.820 -0.002 0.000 1.908 373 A HA -0.184 4.141 4.320 0.008 0.000 0.218 373 A C 2.259 179.632 177.584 -0.351 0.000 1.181 373 A CA 1.402 53.413 52.037 -0.043 0.000 0.627 373 A CB -0.545 18.540 19.000 0.141 0.000 0.818 373 A HN 0.173 nan 8.150 nan 0.000 0.445 374 M N -0.845 118.491 119.600 -0.439 0.000 2.117 374 M HA -0.167 4.317 4.480 0.008 0.000 0.262 374 M C 2.112 178.209 176.300 -0.337 0.000 1.065 374 M CA 1.758 56.703 55.300 -0.592 0.000 1.114 374 M CB -0.338 32.051 32.600 -0.351 0.000 1.361 374 M HN 0.325 nan 8.290 nan 0.000 0.408 375 K N 0.228 120.514 120.400 -0.190 0.000 2.097 375 K HA -0.100 4.225 4.320 0.008 0.000 0.206 375 K C 2.035 178.575 176.600 -0.100 0.000 1.049 375 K CA 1.441 57.656 56.287 -0.120 0.000 0.933 375 K CB -0.226 32.231 32.500 -0.072 0.000 0.717 375 K HN 0.306 nan 8.250 nan 0.000 0.442 376 A N 0.710 123.473 122.820 -0.096 0.000 1.930 376 A HA -0.058 4.267 4.320 0.008 0.000 0.215 376 A C 2.297 179.867 177.584 -0.024 0.000 1.176 376 A CA 0.953 52.974 52.037 -0.027 0.000 0.632 376 A CB -0.328 18.682 19.000 0.017 0.000 0.819 376 A HN 0.054 nan 8.150 nan 0.000 0.445 377 V N -0.906 118.904 119.914 -0.173 0.000 2.453 377 V HA 0.219 4.344 4.120 0.008 0.000 0.247 377 V C 1.775 177.729 176.094 -0.233 0.000 1.048 377 V CA 1.348 63.458 62.300 -0.317 0.000 1.049 377 V CB -1.441 29.991 31.823 -0.653 0.000 0.672 377 V HN 1.152 nan 8.190 nan 0.000 0.457 378 G N -0.842 107.839 108.800 -0.199 0.000 2.484 378 G HA2 -0.347 3.618 3.960 0.008 0.000 0.225 378 G HA3 -0.347 3.618 3.960 0.008 0.000 0.225 378 G C 0.377 175.205 174.900 -0.120 0.000 1.250 378 G CA 0.275 45.305 45.100 -0.116 0.000 0.926 378 G HN 0.155 nan 8.290 nan 0.000 0.581 379 M N 0.575 120.136 119.600 -0.064 0.000 2.108 379 M HA 0.054 4.539 4.480 0.008 0.000 0.261 379 M C 2.363 178.664 176.300 0.003 0.000 1.066 379 M CA 2.922 58.202 55.300 -0.033 0.000 1.107 379 M CB -0.578 32.015 32.600 -0.013 0.000 1.356 379 M HN 0.560 nan 8.290 nan 0.000 0.406 380 K N -0.579 119.800 120.400 -0.035 0.000 2.211 380 K HA -0.132 4.192 4.320 0.008 0.000 0.204 380 K C 1.875 178.464 176.600 -0.017 0.000 1.047 380 K CA 1.550 57.819 56.287 -0.029 0.000 0.935 380 K CB -0.371 32.083 32.500 -0.077 0.000 0.728 380 K HN 0.601 nan 8.250 nan 0.000 0.452 381 S N -0.354 115.297 115.700 -0.082 0.000 2.474 381 S HA -0.153 4.321 4.470 0.008 0.000 0.235 381 S C 1.705 176.385 174.600 0.133 0.000 0.997 381 S CA 0.502 58.693 58.200 -0.015 0.000 0.949 381 S CB -0.292 62.601 63.200 -0.512 0.000 0.766 381 S HN 0.353 nan 8.310 nan 0.000 0.517 382 Y N 2.501 122.782 120.300 -0.031 0.000 2.546 382 Y HA 0.528 5.083 4.550 0.008 0.000 0.287 382 Y C 1.007 176.914 175.900 0.012 0.000 1.158 382 Y CA -0.406 57.689 58.100 -0.010 0.000 1.307 382 Y CB -0.363 38.079 38.460 -0.030 0.000 1.036 382 Y HN 0.451 nan 8.280 nan 0.000 0.532 383 A N 0.096 122.938 122.820 0.036 0.000 2.312 383 A HA 0.360 4.685 4.320 0.008 0.000 0.328 383 A C 0.734 178.302 177.584 -0.027 0.000 1.158 383 A CA -0.724 51.303 52.037 -0.017 0.000 0.821 383 A CB 0.848 19.866 19.000 0.030 0.000 1.170 383 A HN 0.347 nan 8.150 nan 0.000 0.490 384 K N 0.745 121.114 120.400 -0.052 0.000 2.551 384 K HA -0.045 4.280 4.320 0.008 0.000 0.192 384 K C 0.154 176.732 176.600 -0.038 0.000 1.027 384 K CA 0.816 57.072 56.287 -0.052 0.000 1.059 384 K CB 0.155 32.618 32.500 -0.061 0.000 0.831 384 K HN 0.800 nan 8.250 nan 0.000 0.508 385 D N 0.002 120.390 120.400 -0.020 0.000 2.349 385 D HA -0.064 4.581 4.640 0.008 0.000 0.224 385 D C 0.637 176.925 176.300 -0.020 0.000 1.029 385 D CA 0.409 54.399 54.000 -0.016 0.000 0.879 385 D CB 0.206 41.007 40.800 0.001 0.000 0.906 385 D HN 0.107 nan 8.370 nan 0.000 0.528 386 M N -0.433 119.156 119.600 -0.018 0.000 2.777 386 M HA 0.259 4.744 4.480 0.008 0.000 0.307 386 M C 0.843 177.065 176.300 -0.130 0.000 1.228 386 M CA -0.791 54.478 55.300 -0.053 0.000 0.871 386 M CB 2.216 34.855 32.600 0.064 0.000 1.721 386 M HN -0.319 nan 8.290 nan 0.000 0.487 387 S N 0.047 115.549 115.700 -0.331 0.000 2.461 387 S HA 0.007 4.482 4.470 0.008 0.000 0.228 387 S C 1.391 175.827 174.600 -0.273 0.000 1.005 387 S CA 0.954 58.954 58.200 -0.334 0.000 0.942 387 S CB -0.211 62.738 63.200 -0.420 0.000 0.776 387 S HN 0.496 nan 8.310 nan 0.000 0.514 388 F N 1.914 121.834 119.950 -0.050 0.000 2.126 388 F HA -0.021 4.510 4.527 0.008 0.000 0.299 388 F C -0.517 175.248 175.800 -0.058 0.000 1.096 388 F CA 0.685 58.659 58.000 -0.043 0.000 1.255 388 F CB -2.275 36.702 39.000 -0.039 0.000 0.997 388 F HN 0.182 nan 8.300 nan 0.000 0.479 389 P HA -0.220 nan 4.420 nan 0.000 0.216 389 P C 1.603 178.878 177.300 -0.041 0.000 1.153 389 P CA 1.859 64.942 63.100 -0.028 0.000 0.858 389 P CB -0.131 31.509 31.700 -0.100 0.000 0.789 390 R N -0.031 120.437 120.500 -0.053 0.000 2.073 390 R HA -0.093 4.252 4.340 0.008 0.000 0.234 390 R C 2.242 178.494 176.300 -0.079 0.000 1.134 390 R CA 1.418 57.475 56.100 -0.072 0.000 0.952 390 R CB -0.960 29.296 30.300 -0.072 0.000 0.850 390 R HN 0.130 nan 8.270 nan 0.000 0.433 391 L N 0.930 122.125 121.223 -0.048 0.000 2.079 391 L HA -0.201 4.143 4.340 0.008 0.000 0.210 391 L C 2.559 179.428 176.870 -0.002 0.000 1.081 391 L CA 0.695 55.527 54.840 -0.014 0.000 0.752 391 L CB -0.621 41.454 42.059 0.026 0.000 0.896 391 L HN 0.293 nan 8.230 nan 0.000 0.433 392 L N 0.167 121.404 121.223 0.023 0.000 2.017 392 L HA -0.204 4.141 4.340 0.008 0.000 0.208 392 L C 2.308 179.150 176.870 -0.048 0.000 1.073 392 L CA 1.864 56.712 54.840 0.013 0.000 0.745 392 L CB -0.775 41.306 42.059 0.036 0.000 0.894 392 L HN 0.243 nan 8.230 nan 0.000 0.432 393 N N -0.310 118.347 118.700 -0.072 0.000 2.142 393 N HA -0.188 4.556 4.740 0.008 0.000 0.186 393 N C 1.751 177.156 175.510 -0.176 0.000 1.023 393 N CA 1.675 54.663 53.050 -0.103 0.000 0.852 393 N CB -0.103 38.329 38.487 -0.092 0.000 0.998 393 N HN 0.550 nan 8.380 nan 0.000 0.424 394 E N 0.622 120.675 120.200 -0.245 0.000 2.077 394 E HA -0.111 4.243 4.350 0.008 0.000 0.193 394 E C 1.956 178.268 176.600 -0.480 0.000 0.989 394 E CA 0.647 56.789 56.400 -0.430 0.000 0.800 394 E CB -0.041 29.361 29.700 -0.496 0.000 0.746 394 E HN 0.006 nan 8.360 nan 0.000 0.452 395 V N 0.879 120.608 119.914 -0.307 0.000 2.594 395 V HA -0.208 3.917 4.120 0.008 0.000 0.253 395 V C 1.923 177.826 176.094 -0.319 0.000 1.069 395 V CA 1.202 63.333 62.300 -0.281 0.000 1.082 395 V CB -0.138 31.696 31.823 0.017 0.000 0.680 395 V HN 0.345 nan 8.190 nan 0.000 0.469 396 M N -1.502 117.951 119.600 -0.244 0.000 2.557 396 M HA -0.090 4.395 4.480 0.008 0.000 0.259 396 M C 2.219 178.375 176.300 -0.240 0.000 1.086 396 M CA 1.232 56.428 55.300 -0.174 0.000 1.096 396 M CB -1.932 30.601 32.600 -0.111 0.000 1.424 396 M HN 0.626 nan 8.290 nan 0.000 0.488 397 C N 0.128 119.175 119.300 -0.422 0.000 2.440 397 C HA -0.192 4.273 4.460 0.008 0.000 0.278 397 C C 2.550 177.245 174.990 -0.492 0.000 1.295 397 C CA 0.738 59.448 59.018 -0.513 0.000 1.738 397 C CB -0.960 26.360 27.740 -0.700 0.000 1.987 397 C HN 0.494 nan 8.230 nan 0.000 0.492 398 Y N 2.178 122.305 120.300 -0.289 0.000 2.163 398 Y HA 0.049 4.603 4.550 0.007 0.000 0.288 398 Y C 0.119 176.069 175.900 0.084 0.000 1.136 398 Y CA 1.044 59.063 58.100 -0.135 0.000 1.147 398 Y CB -2.396 36.035 38.460 -0.049 0.000 0.987 398 Y HN 0.365 nan 8.280 nan 0.000 0.509 399 P HA -0.089 nan 4.420 nan 0.000 0.228 399 P C 1.173 178.518 177.300 0.076 0.000 1.151 399 P CA 1.471 64.629 63.100 0.098 0.000 0.770 399 P CB -0.028 31.694 31.700 0.036 0.000 0.786 400 L N -1.886 119.376 121.223 0.065 0.000 2.286 400 L HA 0.177 4.522 4.340 0.008 0.000 0.203 400 L C 1.833 178.735 176.870 0.054 0.000 1.068 400 L CA 0.100 54.941 54.840 0.002 0.000 0.811 400 L CB -0.514 41.492 42.059 -0.089 0.000 0.989 400 L HN -0.036 nan 8.230 nan 0.000 0.467 401 F N -0.384 119.488 119.950 -0.131 0.000 2.291 401 F HA 0.301 4.832 4.527 0.007 0.000 0.305 401 F C 0.670 176.425 175.800 -0.074 0.000 1.171 401 F CA -0.821 57.091 58.000 -0.147 0.000 1.090 401 F CB 0.334 39.256 39.000 -0.130 0.000 1.436 401 F HN -0.039 nan 8.300 nan 0.000 0.509 402 D N 0.793 120.889 120.400 -0.507 0.000 2.708 402 D HA -0.095 4.549 4.640 0.008 0.000 0.236 402 D C -0.011 176.149 176.300 -0.233 0.000 1.146 402 D CA 1.592 55.314 54.000 -0.463 0.000 0.662 402 D CB -1.436 38.915 40.800 -0.749 0.000 1.059 402 D HN 1.487 nan 8.370 nan 0.000 0.428 403 G N -0.970 107.679 108.800 -0.251 0.000 3.316 403 G HA2 0.292 4.256 3.960 0.008 0.000 0.445 403 G HA3 0.292 4.256 3.960 0.008 0.000 0.445 403 G C 0.595 175.430 174.900 -0.109 0.000 1.002 403 G CA 0.137 45.102 45.100 -0.224 0.000 0.818 403 G HN 0.982 nan 8.290 nan 0.000 0.404 404 G N 1.561 110.307 108.800 -0.090 0.000 2.554 404 G HA2 0.371 4.336 3.960 0.008 0.000 0.238 404 G HA3 0.371 4.336 3.960 0.008 0.000 0.238 404 G C 1.018 175.901 174.900 -0.028 0.000 1.259 404 G CA 0.287 45.361 45.100 -0.044 0.000 0.843 404 G HN 0.674 nan 8.290 nan 0.000 0.582 405 N N 0.683 119.379 118.700 -0.006 0.000 2.120 405 N HA -0.136 4.609 4.740 0.008 0.000 0.188 405 N C 2.156 177.660 175.510 -0.010 0.000 1.024 405 N CA 0.756 53.805 53.050 -0.002 0.000 0.852 405 N CB -0.084 38.409 38.487 0.010 0.000 1.003 405 N HN 0.413 nan 8.380 nan 0.000 0.424 406 I N 0.017 120.579 120.570 -0.013 0.000 2.233 406 I HA -0.023 4.152 4.170 0.008 0.000 0.243 406 I C 2.292 178.400 176.117 -0.015 0.000 1.093 406 I CA 1.158 62.450 61.300 -0.013 0.000 1.380 406 I CB -1.627 36.365 38.000 -0.014 0.000 1.067 406 I HN 0.106 nan 8.210 nan 0.000 0.413 407 G N -0.172 108.616 108.800 -0.019 0.000 2.459 407 G HA2 0.064 4.029 3.960 0.008 0.000 0.213 407 G HA3 0.064 4.029 3.960 0.008 0.000 0.213 407 G C 1.738 176.633 174.900 -0.008 0.000 1.155 407 G CA 0.204 45.296 45.100 -0.013 0.000 0.811 407 G HN 0.252 nan 8.290 nan 0.000 0.534 408 L N -1.078 120.134 121.223 -0.019 0.000 2.590 408 L HA 0.300 4.645 4.340 0.008 0.000 0.181 408 L C 2.855 179.714 176.870 -0.018 0.000 1.134 408 L CA -0.168 54.662 54.840 -0.016 0.000 0.850 408 L CB -0.004 42.025 42.059 -0.049 0.000 1.172 408 L HN -0.141 nan 8.230 nan 0.000 0.498 409 R N 0.478 120.963 120.500 -0.025 0.000 2.090 409 R HA -0.012 4.332 4.340 0.008 0.000 0.228 409 R C 2.160 178.447 176.300 -0.021 0.000 1.110 409 R CA 1.036 57.123 56.100 -0.021 0.000 0.973 409 R CB -0.665 29.626 30.300 -0.015 0.000 0.869 409 R HN 0.291 nan 8.270 nan 0.000 0.440 410 R N 0.193 120.682 120.500 -0.019 0.000 2.092 410 R HA -0.042 4.303 4.340 0.008 0.000 0.231 410 R C 2.181 178.460 176.300 -0.036 0.000 1.119 410 R CA 1.113 57.198 56.100 -0.024 0.000 0.970 410 R CB -0.094 30.196 30.300 -0.017 0.000 0.864 410 R HN -0.017 nan 8.270 nan 0.000 0.440 411 R N 0.620 121.103 120.500 -0.029 0.000 2.073 411 R HA -0.037 4.307 4.340 0.008 0.000 0.229 411 R C 2.190 178.468 176.300 -0.038 0.000 1.120 411 R CA 1.314 57.395 56.100 -0.032 0.000 0.967 411 R CB -0.321 29.968 30.300 -0.018 0.000 0.862 411 R HN 0.303 nan 8.270 nan 0.000 0.436 412 Q N -0.413 119.372 119.800 -0.027 0.000 2.050 412 Q HA -0.161 4.183 4.340 0.008 0.000 0.202 412 Q C 2.104 178.068 176.000 -0.060 0.000 0.980 412 Q CA 1.798 57.585 55.803 -0.026 0.000 0.840 412 Q CB -0.209 28.528 28.738 -0.002 0.000 0.898 412 Q HN 0.305 nan 8.270 nan 0.000 0.424 413 M N 0.685 120.244 119.600 -0.069 0.000 2.065 413 M HA -0.296 4.188 4.480 0.008 0.000 0.259 413 M C 2.372 178.582 176.300 -0.149 0.000 1.069 413 M CA 1.833 57.071 55.300 -0.103 0.000 1.110 413 M CB -0.106 32.445 32.600 -0.081 0.000 1.328 413 M HN 0.169 nan 8.290 nan 0.000 0.405 414 Q N 0.056 119.783 119.800 -0.123 0.000 2.112 414 Q HA -0.299 4.045 4.340 0.008 0.000 0.206 414 Q C 2.093 177.997 176.000 -0.160 0.000 0.987 414 Q CA 2.283 58.003 55.803 -0.139 0.000 0.858 414 Q CB -0.261 28.423 28.738 -0.091 0.000 0.905 414 Q HN 0.544 nan 8.270 nan 0.000 0.420 415 R N -0.568 119.860 120.500 -0.121 0.000 2.073 415 R HA -0.133 4.212 4.340 0.008 0.000 0.234 415 R C 2.241 178.458 176.300 -0.138 0.000 1.134 415 R CA 1.617 57.654 56.100 -0.105 0.000 0.952 415 R CB -0.203 30.056 30.300 -0.068 0.000 0.850 415 R HN 0.218 nan 8.270 nan 0.000 0.433 416 V N 1.021 120.838 119.914 -0.162 0.000 2.295 416 V HA -0.298 3.827 4.120 0.008 0.000 0.246 416 V C 2.341 178.185 176.094 -0.417 0.000 1.049 416 V CA 2.057 64.242 62.300 -0.191 0.000 1.024 416 V CB -0.364 31.367 31.823 -0.153 0.000 0.648 416 V HN 0.417 nan 8.190 nan 0.000 0.447 417 M N -0.162 119.050 119.600 -0.647 0.000 2.279 417 M HA -0.110 4.375 4.480 0.008 0.000 0.264 417 M C 2.141 178.080 176.300 -0.602 0.000 1.062 417 M CA 1.853 56.462 55.300 -1.150 0.000 1.099 417 M CB -0.478 31.658 32.600 -0.772 0.000 1.394 417 M HN 0.385 nan 8.290 nan 0.000 0.426 418 A N 0.329 122.960 122.820 -0.315 0.000 2.167 418 A HA 0.179 4.503 4.320 0.008 0.000 0.214 418 A C 1.003 178.532 177.584 -0.092 0.000 1.151 418 A CA 0.146 52.087 52.037 -0.161 0.000 0.735 418 A CB -0.499 18.431 19.000 -0.117 0.000 0.802 418 A HN 0.339 nan 8.150 nan 0.000 0.467 419 L N 0.021 121.193 121.223 -0.084 0.000 2.439 419 L HA 0.078 4.423 4.340 0.008 0.000 0.269 419 L C 1.368 178.260 176.870 0.037 0.000 1.179 419 L CA -0.355 54.478 54.840 -0.011 0.000 0.828 419 L CB 0.390 42.455 42.059 0.011 0.000 1.106 419 L HN 0.384 nan 8.230 nan 0.000 0.467 420 E N 1.137 121.355 120.200 0.029 0.000 2.118 420 E HA -0.214 4.140 4.350 0.008 0.000 0.195 420 E C 0.586 177.217 176.600 0.051 0.000 0.992 420 E CA 1.553 57.975 56.400 0.035 0.000 0.804 420 E CB 0.037 29.749 29.700 0.020 0.000 0.741 420 E HN 0.737 nan 8.360 nan 0.000 0.458 421 D N -0.423 120.010 120.400 0.055 0.000 2.395 421 D HA -0.101 4.544 4.640 0.008 0.000 0.226 421 D C -0.110 176.228 176.300 0.064 0.000 1.146 421 D CA -0.438 53.589 54.000 0.045 0.000 0.830 421 D CB -0.967 39.852 40.800 0.032 0.000 0.958 421 D HN 0.194 nan 8.370 nan 0.000 0.501 422 Y N 1.773 122.045 120.300 -0.048 0.000 2.632 422 Y HA 0.057 4.612 4.550 0.008 0.000 0.329 422 Y C -0.092 175.755 175.900 -0.087 0.000 1.174 422 Y CA 0.151 58.206 58.100 -0.075 0.000 1.469 422 Y CB 0.512 38.918 38.460 -0.090 0.000 1.242 422 Y HN -0.109 nan 8.280 nan 0.000 0.540 423 E N 9.240 129.109 120.200 -0.553 0.000 2.183 423 E HA 0.131 4.486 4.350 0.008 0.000 0.250 423 E C -1.875 174.194 176.600 -0.886 0.000 0.901 423 E CA -1.964 54.094 56.400 -0.571 0.000 0.741 423 E CB 1.172 30.730 29.700 -0.235 0.000 1.182 423 E HN 0.624 nan 8.360 nan 0.000 0.425 424 P HA -0.158 nan 4.420 nan 0.000 0.216 424 P C 0.265 176.970 177.300 -0.992 0.000 1.150 424 P CA 1.278 63.579 63.100 -1.333 0.000 0.837 424 P CB 0.105 30.934 31.700 -1.453 0.000 0.786 425 W N -1.135 120.079 121.300 -0.142 0.000 3.102 425 W HA 0.560 5.225 4.660 0.008 0.000 0.401 425 W C 1.999 178.494 176.519 -0.039 0.000 1.070 425 W CA -0.220 57.102 57.345 -0.038 0.000 1.921 425 W CB -0.444 29.090 29.460 0.123 0.000 1.118 425 W HN -0.099 nan 8.180 nan 0.000 0.647 426 A N 1.135 123.976 122.820 0.034 0.000 1.940 426 A HA -0.101 4.223 4.320 0.008 0.000 0.219 426 A C 2.174 179.775 177.584 0.027 0.000 1.176 426 A CA 2.092 54.145 52.037 0.027 0.000 0.631 426 A CB -0.772 18.206 19.000 -0.036 0.000 0.814 426 A HN 0.256 nan 8.150 nan 0.000 0.446 427 A N -1.634 121.191 122.820 0.008 0.000 2.168 427 A HA 0.100 4.425 4.320 0.008 0.000 0.215 427 A C 2.012 179.578 177.584 -0.029 0.000 1.152 427 A CA 1.947 53.980 52.037 -0.007 0.000 0.716 427 A CB -0.496 18.495 19.000 -0.015 0.000 0.794 427 A HN 0.443 nan 8.150 nan 0.000 0.465 428 T N -2.784 111.740 114.554 -0.049 0.000 3.114 428 T HA 0.137 4.491 4.350 0.008 0.000 0.240 428 T C 0.976 175.505 174.700 -0.284 0.000 0.983 428 T CA 0.631 62.581 62.100 -0.250 0.000 1.151 428 T CB -0.120 68.468 68.868 -0.466 0.000 0.974 428 T HN 0.495 nan 8.240 nan 0.000 0.442 429 Y N 1.485 121.825 120.300 0.067 0.000 2.555 429 Y HA 0.459 5.014 4.550 0.008 0.000 0.259 429 Y C 1.464 177.383 175.900 0.032 0.000 1.179 429 Y CA -0.317 57.806 58.100 0.038 0.000 1.230 429 Y CB 0.396 38.880 38.460 0.040 0.000 1.146 429 Y HN 0.433 nan 8.280 nan 0.000 0.526 430 G N 0.764 109.644 108.800 0.133 0.000 2.855 430 G HA2 -0.234 3.730 3.960 0.008 0.000 0.352 430 G HA3 -0.234 3.730 3.960 0.008 0.000 0.352 430 G C -0.487 174.460 174.900 0.079 0.000 1.415 430 G CA -0.222 44.929 45.100 0.085 0.000 0.871 430 G HN 0.253 nan 8.290 nan 0.000 0.543 431 S N -0.508 115.220 115.700 0.047 0.000 2.608 431 S HA 0.877 5.352 4.470 0.008 0.000 0.291 431 S C 0.744 175.361 174.600 0.028 0.000 1.146 431 S CA 0.990 59.207 58.200 0.030 0.000 1.043 431 S CB 1.048 64.257 63.200 0.016 0.000 1.037 431 S HN 2.142 nan 8.310 nan 0.000 0.520 432 S N 0.000 115.711 115.700 0.019 0.000 2.498 432 S HA 0.000 4.475 4.470 0.008 0.000 0.327 432 S CA 0.000 58.209 58.200 0.014 0.000 1.107 432 S CB 0.000 63.208 63.200 0.012 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517