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 1fq5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GGHDVPLTNY LNAQYYTDIT LGTPPQNFKV ILDTGSSNLW VPSNEcGSLA DATA SEQUENCE cFLHSKYDHE ASSSYKANGT EFAIQYGTGS LEGYISQDTL SIGDLTIPKQ DATA SEQUENCE DFAEATSEPG LTFAFGKFDG ILGLGYDTIS VDKVVPPFYN AIQQDLLDEK DATA SEQUENCE RFAFYLGDTT ENGGEATFGG IDESKFKGDI TWLPVRRKAY WEVKFEGIGL DATA SEQUENCE GDEYAELESH GXAAIDTGTS LITLPSGLAE MINAEIGAKK GWTGQYTLDc DATA SEQUENCE NTRDNLPDLI FNFNGYNFTI GPYDYTLEVS GScISAITPM DFPEPVGPLA DATA SEQUENCE IVGDAFLRKY YSIYDIGNNA VGLAKAI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.876 174.900 -0.040 0.000 0.946 0 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 1 G N -0.302 108.490 108.800 -0.013 0.000 2.636 1 G HA2 0.460 4.419 3.960 -0.001 0.000 0.246 1 G HA3 0.460 4.419 3.960 -0.001 0.000 0.246 1 G C -0.795 174.016 174.900 -0.148 0.000 1.216 1 G CA -0.283 44.837 45.100 0.033 0.000 0.854 1 G HN 0.369 nan 8.290 nan 0.000 0.572 2 H N 0.173 119.320 119.070 0.129 0.000 2.792 2 H HA 0.283 4.839 4.556 -0.001 0.000 0.298 2 H C -0.838 174.585 175.328 0.159 0.000 1.042 2 H CA -0.642 55.490 56.048 0.139 0.000 1.300 2 H CB 0.945 30.811 29.762 0.174 0.000 1.431 2 H HN 0.282 nan 8.280 nan 0.000 0.496 3 D N 2.433 122.926 120.400 0.155 0.000 2.210 3 D HA 0.279 4.919 4.640 -0.001 0.000 0.249 3 D C -0.066 176.306 176.300 0.120 0.000 1.078 3 D CA -0.412 53.652 54.000 0.108 0.000 0.875 3 D CB 2.243 43.071 40.800 0.048 0.000 1.175 3 D HN 0.316 nan 8.370 nan 0.000 0.440 4 V N 0.143 120.121 119.914 0.107 0.000 2.709 4 V HA 0.666 4.786 4.120 -0.001 0.000 0.308 4 V C -2.932 173.199 176.094 0.060 0.000 1.062 4 V CA -2.180 60.179 62.300 0.098 0.000 0.901 4 V CB 2.672 34.584 31.823 0.147 0.000 1.003 4 V HN 0.282 nan 8.190 nan 0.000 0.425 5 P HA 0.474 nan 4.420 nan 0.000 0.288 5 P C -0.863 176.475 177.300 0.063 0.000 1.267 5 P CA -0.365 62.770 63.100 0.059 0.000 0.815 5 P CB 1.453 33.185 31.700 0.054 0.000 0.989 6 L N 1.942 123.212 121.223 0.077 0.000 2.325 6 L HA 0.394 4.733 4.340 -0.001 0.000 0.279 6 L C 0.733 177.609 176.870 0.009 0.000 1.054 6 L CA -0.332 54.553 54.840 0.075 0.000 0.804 6 L CB 1.269 43.422 42.059 0.157 0.000 1.200 6 L HN 0.255 nan 8.230 nan 0.000 0.436 7 T N 1.868 116.309 114.554 -0.188 0.000 2.799 7 T HA 0.197 4.546 4.350 -0.001 0.000 0.286 7 T C -0.123 174.295 174.700 -0.469 0.000 0.973 7 T CA -0.431 61.463 62.100 -0.343 0.000 1.035 7 T CB 0.818 69.377 68.868 -0.515 0.000 0.932 7 T HN 0.372 nan 8.240 nan 0.000 0.469 8 N N 2.377 120.924 118.700 -0.253 0.000 2.425 8 N HA 0.160 4.899 4.740 -0.001 0.000 0.268 8 N C -1.661 173.747 175.510 -0.170 0.000 0.991 8 N CA -0.576 52.254 53.050 -0.366 0.000 0.931 8 N CB 0.536 38.893 38.487 -0.218 0.000 1.130 8 N HN 0.555 nan 8.380 nan 0.000 0.493 9 Y N 6.001 126.129 120.300 -0.288 0.000 2.491 9 Y HA 0.343 4.892 4.550 -0.001 0.000 0.334 9 Y C 0.095 175.948 175.900 -0.080 0.000 0.969 9 Y CA -0.920 57.143 58.100 -0.061 0.000 1.241 9 Y CB 0.096 38.636 38.460 0.133 0.000 1.105 9 Y HN 0.450 nan 8.280 nan 0.000 0.503 10 L N 4.485 125.471 121.223 -0.396 0.000 4.001 10 L HA -0.394 3.945 4.340 -0.001 0.000 0.413 10 L C 0.603 177.337 176.870 -0.226 0.000 1.185 10 L CA 1.310 55.929 54.840 -0.369 0.000 0.963 10 L CB -2.422 39.286 42.059 -0.585 0.000 1.976 10 L HN 0.884 nan 8.230 nan 0.000 0.939 11 N N -3.853 114.706 118.700 -0.235 0.000 2.828 11 N HA -0.244 4.496 4.740 -0.001 0.000 0.248 11 N C 1.113 176.573 175.510 -0.083 0.000 1.044 11 N CA 1.788 54.753 53.050 -0.142 0.000 0.851 11 N CB -1.041 37.437 38.487 -0.015 0.000 1.136 11 N HN 0.733 nan 8.380 nan 0.000 0.572 12 A N -0.964 121.780 122.820 -0.127 0.000 2.070 12 A HA 0.260 4.579 4.320 -0.001 0.000 0.202 12 A C 0.378 178.015 177.584 0.089 0.000 1.277 12 A CA 0.520 52.572 52.037 0.025 0.000 0.872 12 A CB 0.455 19.482 19.000 0.046 0.000 0.933 12 A HN 0.289 nan 8.150 nan 0.000 0.475 13 Q N -0.929 118.883 119.800 0.019 0.000 2.305 13 Q HA 0.606 4.945 4.340 -0.001 0.000 0.271 13 Q C -2.108 173.842 176.000 -0.082 0.000 1.046 13 Q CA -0.463 55.437 55.803 0.162 0.000 0.798 13 Q CB 2.082 31.083 28.738 0.439 0.000 1.286 13 Q HN 0.410 nan 8.270 nan 0.000 0.435 14 Y N 1.833 122.202 120.300 0.114 0.000 2.331 14 Y HA 0.524 5.074 4.550 -0.001 0.000 0.334 14 Y C -0.870 175.049 175.900 0.030 0.000 0.960 14 Y CA -0.860 57.224 58.100 -0.027 0.000 1.130 14 Y CB 1.197 39.664 38.460 0.012 0.000 1.164 14 Y HN 0.573 nan 8.280 nan 0.000 0.458 15 Y N -0.737 119.682 120.300 0.199 0.000 2.625 15 Y HA 0.908 5.458 4.550 -0.001 0.000 0.338 15 Y C -0.521 175.448 175.900 0.114 0.000 1.123 15 Y CA -1.532 56.644 58.100 0.125 0.000 1.046 15 Y CB 1.066 39.590 38.460 0.108 0.000 1.299 15 Y HN 0.482 nan 8.280 nan 0.000 0.464 16 T N -2.448 112.287 114.554 0.302 0.000 2.724 16 T HA 0.480 4.830 4.350 -0.001 0.000 0.274 16 T C -1.400 173.420 174.700 0.199 0.000 0.984 16 T CA -0.978 61.247 62.100 0.209 0.000 1.024 16 T CB 1.988 70.933 68.868 0.128 0.000 1.320 16 T HN 0.630 nan 8.240 nan 0.000 0.555 17 D N 0.712 121.191 120.400 0.131 0.000 2.217 17 D HA 0.594 5.234 4.640 -0.001 0.000 0.243 17 D C -0.433 175.895 176.300 0.047 0.000 1.054 17 D CA -0.253 53.805 54.000 0.097 0.000 0.838 17 D CB 1.724 42.576 40.800 0.086 0.000 1.162 17 D HN 0.640 nan 8.370 nan 0.000 0.472 18 I N -1.363 119.224 120.570 0.028 0.000 3.002 18 I HA 0.608 4.778 4.170 -0.001 0.000 0.310 18 I C 0.002 176.115 176.117 -0.006 0.000 1.087 18 I CA -0.808 60.469 61.300 -0.038 0.000 1.017 18 I CB 2.209 40.132 38.000 -0.129 0.000 1.226 18 I HN 0.148 nan 8.210 nan 0.000 0.443 19 T N 1.375 115.904 114.554 -0.042 0.000 2.908 19 T HA 0.779 5.128 4.350 -0.001 0.000 0.290 19 T C -0.760 173.890 174.700 -0.082 0.000 1.034 19 T CA -0.777 61.332 62.100 0.014 0.000 1.010 19 T CB 1.672 70.560 68.868 0.033 0.000 1.068 19 T HN 0.631 nan 8.240 nan 0.000 0.481 20 L N 1.568 122.775 121.223 -0.026 0.000 2.365 20 L HA 0.707 5.047 4.340 -0.001 0.000 0.273 20 L C 0.778 177.721 176.870 0.123 0.000 1.000 20 L CA -0.248 54.518 54.840 -0.123 0.000 0.819 20 L CB 1.545 43.313 42.059 -0.485 0.000 1.284 20 L HN 1.365 nan 8.230 nan 0.000 0.418 21 G N 1.943 110.829 108.800 0.144 0.000 2.795 21 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.664 21 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.664 21 G C -0.620 174.364 174.900 0.138 0.000 1.381 21 G CA -0.607 44.629 45.100 0.226 0.000 0.853 21 G HN 0.542 nan 8.290 nan 0.000 0.545 22 T N 3.370 118.005 114.554 0.135 0.000 2.965 22 T HA 0.651 5.001 4.350 -0.001 0.000 0.306 22 T C -2.241 172.504 174.700 0.075 0.000 0.991 22 T CA -0.395 61.759 62.100 0.089 0.000 1.001 22 T CB 2.532 71.447 68.868 0.078 0.000 0.984 22 T HN 0.690 nan 8.240 nan 0.000 0.446 23 P HA 0.305 nan 4.420 nan 0.000 0.273 23 P C -2.811 174.528 177.300 0.065 0.000 1.250 23 P CA -1.752 61.377 63.100 0.049 0.000 0.793 23 P CB -0.615 31.105 31.700 0.033 0.000 1.011 24 P HA 0.088 nan 4.420 nan 0.000 0.263 24 P C -0.629 176.723 177.300 0.086 0.000 1.195 24 P CA 0.569 63.712 63.100 0.072 0.000 0.762 24 P CB 0.131 31.859 31.700 0.047 0.000 0.799 25 Q N 2.376 122.268 119.800 0.155 0.000 2.307 25 Q HA 0.346 4.685 4.340 -0.001 0.000 0.262 25 Q C -0.427 175.721 176.000 0.247 0.000 0.961 25 Q CA -0.490 55.422 55.803 0.180 0.000 0.882 25 Q CB 1.324 30.256 28.738 0.324 0.000 1.264 25 Q HN 0.390 nan 8.270 nan 0.000 0.446 26 N N 1.698 120.424 118.700 0.044 0.000 2.455 26 N HA 0.478 5.218 4.740 -0.001 0.000 0.280 26 N C -1.584 173.917 175.510 -0.015 0.000 1.055 26 N CA -0.081 53.018 53.050 0.081 0.000 0.961 26 N CB 0.640 39.126 38.487 -0.002 0.000 1.121 26 N HN 0.258 nan 8.380 nan 0.000 0.476 27 F N 0.599 120.512 119.950 -0.062 0.000 2.599 27 F HA 0.459 4.986 4.527 -0.001 0.000 0.311 27 F C 0.002 175.761 175.800 -0.068 0.000 1.076 27 F CA -1.019 56.933 58.000 -0.079 0.000 0.937 27 F CB 1.334 40.260 39.000 -0.123 0.000 1.282 27 F HN 0.046 nan 8.300 nan 0.000 0.460 28 K N 2.660 123.130 120.400 0.116 0.000 2.253 28 K HA 0.660 4.979 4.320 -0.001 0.000 0.277 28 K C -0.952 175.660 176.600 0.019 0.000 1.053 28 K CA -0.527 55.789 56.287 0.050 0.000 0.892 28 K CB 1.777 34.209 32.500 -0.113 0.000 1.102 28 K HN 0.541 nan 8.250 nan 0.000 0.469 29 V N 0.558 120.498 119.914 0.043 0.000 2.914 29 V HA 0.559 4.679 4.120 -0.001 0.000 0.314 29 V C -0.078 176.013 176.094 -0.006 0.000 1.084 29 V CA -1.231 61.032 62.300 -0.062 0.000 0.963 29 V CB 1.739 33.464 31.823 -0.164 0.000 1.025 29 V HN 0.586 nan 8.190 nan 0.000 0.432 30 I N 2.964 123.430 120.570 -0.173 0.000 2.365 30 I HA 0.334 4.503 4.170 -0.001 0.000 0.291 30 I C -0.294 175.776 176.117 -0.079 0.000 1.004 30 I CA -0.372 60.846 61.300 -0.138 0.000 1.311 30 I CB 1.359 39.103 38.000 -0.427 0.000 1.401 30 I HN 0.504 nan 8.210 nan 0.000 0.491 31 L N 6.335 127.588 121.223 0.050 0.000 2.282 31 L HA 0.248 4.588 4.340 -0.001 0.000 0.287 31 L C -0.457 176.431 176.870 0.031 0.000 1.075 31 L CA -0.248 54.655 54.840 0.105 0.000 0.839 31 L CB 0.141 42.383 42.059 0.305 0.000 1.219 31 L HN 0.508 nan 8.230 nan 0.000 0.434 32 D N 1.640 122.023 120.400 -0.028 0.000 2.412 32 D HA 0.089 4.729 4.640 -0.001 0.000 0.224 32 D C 1.272 177.571 176.300 -0.001 0.000 1.093 32 D CA -0.407 53.566 54.000 -0.045 0.000 0.850 32 D CB 1.409 42.196 40.800 -0.021 0.000 1.046 32 D HN 0.519 nan 8.370 nan 0.000 0.507 33 T N 0.084 114.591 114.554 -0.079 0.000 3.163 33 T HA 0.099 4.448 4.350 -0.001 0.000 0.260 33 T C 1.410 176.261 174.700 0.252 0.000 1.156 33 T CA 0.304 62.429 62.100 0.042 0.000 1.072 33 T CB 0.085 68.792 68.868 -0.267 0.000 0.937 33 T HN 0.307 nan 8.240 nan 0.000 0.528 34 G N -0.407 108.516 108.800 0.204 0.000 3.277 34 G HA2 0.467 4.427 3.960 -0.001 0.000 0.243 34 G HA3 0.467 4.427 3.960 -0.001 0.000 0.243 34 G C 0.031 175.168 174.900 0.395 0.000 1.107 34 G CA -0.374 44.929 45.100 0.339 0.000 0.771 34 G HN 0.477 nan 8.290 nan 0.000 0.544 35 S N -1.151 114.735 115.700 0.311 0.000 2.632 35 S HA 0.634 5.104 4.470 -0.001 0.000 0.289 35 S C 0.149 174.888 174.600 0.232 0.000 1.115 35 S CA -0.450 57.936 58.200 0.309 0.000 0.889 35 S CB 1.970 65.400 63.200 0.383 0.000 1.116 35 S HN -0.036 nan 8.310 nan 0.000 0.486 36 S N 1.487 117.309 115.700 0.203 0.000 3.031 36 S HA 0.336 4.805 4.470 -0.001 0.000 0.253 36 S C -0.576 174.110 174.600 0.143 0.000 0.996 36 S CA -0.443 57.850 58.200 0.154 0.000 1.098 36 S CB -0.103 63.155 63.200 0.096 0.000 1.042 36 S HN 0.654 nan 8.310 nan 0.000 0.593 37 N N 0.977 119.799 118.700 0.202 0.000 2.292 37 N HA 0.671 5.410 4.740 -0.001 0.000 0.303 37 N C -1.485 174.131 175.510 0.176 0.000 1.140 37 N CA -0.714 52.461 53.050 0.207 0.000 0.788 37 N CB 1.691 40.395 38.487 0.362 0.000 1.361 37 N HN 0.071 nan 8.380 nan 0.000 0.489 38 L N 2.469 123.742 121.223 0.083 0.000 2.331 38 L HA 0.721 5.060 4.340 -0.001 0.000 0.275 38 L C -1.494 175.412 176.870 0.061 0.000 1.022 38 L CA -0.398 54.437 54.840 -0.008 0.000 0.812 38 L CB 0.719 42.733 42.059 -0.075 0.000 1.257 38 L HN 0.689 nan 8.230 nan 0.000 0.435 39 W N 5.039 126.272 121.300 -0.111 0.000 3.298 39 W HA 0.651 5.310 4.660 -0.001 0.000 0.302 39 W C -2.168 174.258 176.519 -0.156 0.000 1.255 39 W CA -0.677 56.593 57.345 -0.126 0.000 1.196 39 W CB 0.491 29.903 29.460 -0.080 0.000 1.364 39 W HN 0.689 nan 8.180 nan 0.000 0.566 40 V N -2.188 117.889 119.914 0.270 0.000 3.206 40 V HA 0.747 4.867 4.120 -0.001 0.000 0.305 40 V C -2.859 173.481 176.094 0.410 0.000 1.257 40 V CA -2.680 59.704 62.300 0.140 0.000 1.057 40 V CB 1.695 33.300 31.823 -0.364 0.000 1.075 40 V HN 0.383 nan 8.190 nan 0.000 0.443 41 P HA 0.325 nan 4.420 nan 0.000 0.276 41 P C -0.460 176.992 177.300 0.253 0.000 1.244 41 P CA 0.189 63.473 63.100 0.306 0.000 0.801 41 P CB 1.329 33.192 31.700 0.271 0.000 1.006 42 S N 0.862 116.657 115.700 0.158 0.000 2.687 42 S HA 0.186 4.656 4.470 -0.001 0.000 0.283 42 S C 1.361 176.012 174.600 0.084 0.000 1.170 42 S CA -0.625 57.648 58.200 0.121 0.000 1.008 42 S CB 0.121 63.345 63.200 0.039 0.000 1.026 42 S HN 0.412 nan 8.310 nan 0.000 0.541 43 N N 1.899 120.606 118.700 0.011 0.000 2.520 43 N HA -0.080 4.659 4.740 -0.001 0.000 0.185 43 N C 0.502 176.028 175.510 0.026 0.000 1.068 43 N CA 0.820 53.866 53.050 -0.007 0.000 0.911 43 N CB -0.499 37.949 38.487 -0.065 0.000 0.961 43 N HN 0.748 nan 8.380 nan 0.000 0.446 44 E N -0.540 119.693 120.200 0.056 0.000 2.445 44 E HA 0.080 4.429 4.350 -0.001 0.000 0.189 44 E C -0.402 176.257 176.600 0.098 0.000 1.069 44 E CA -0.267 56.187 56.400 0.089 0.000 0.871 44 E CB -0.069 29.715 29.700 0.141 0.000 0.991 44 E HN 0.316 nan 8.360 nan 0.000 0.481 45 c N 0.196 118.853 118.600 0.094 0.000 2.273 45 c HA 0.579 5.148 4.570 -0.001 0.000 0.328 45 c C 1.471 175.625 174.090 0.107 0.000 1.275 45 c CA -0.445 55.946 56.329 0.103 0.000 1.704 45 c CB -0.084 42.492 42.510 0.110 0.000 2.326 45 c HN 0.488 nan 8.230 nan 0.000 0.517 46 G N 4.487 113.349 108.800 0.104 0.000 3.502 46 G HA2 0.262 4.221 3.960 -0.001 0.000 0.267 46 G HA3 0.262 4.221 3.960 -0.001 0.000 0.267 46 G C 0.437 175.402 174.900 0.108 0.000 1.090 46 G CA 0.038 45.204 45.100 0.110 0.000 0.795 46 G HN 0.735 nan 8.290 nan 0.000 0.535 47 S N 0.130 115.900 115.700 0.116 0.000 2.608 47 S HA 0.178 4.647 4.470 -0.001 0.000 0.261 47 S C 1.328 176.002 174.600 0.124 0.000 1.314 47 S CA -0.656 57.608 58.200 0.107 0.000 0.992 47 S CB 1.381 64.655 63.200 0.124 0.000 0.935 47 S HN 0.113 nan 8.310 nan 0.000 0.564 48 L N 1.578 122.851 121.223 0.083 0.000 2.093 48 L HA 0.035 4.374 4.340 -0.001 0.000 0.208 48 L C 2.250 179.204 176.870 0.141 0.000 1.085 48 L CA 2.099 56.973 54.840 0.057 0.000 0.755 48 L CB -1.738 40.306 42.059 -0.025 0.000 0.904 48 L HN 0.785 nan 8.230 nan 0.000 0.435 49 A N -0.944 121.986 122.820 0.184 0.000 1.908 49 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 49 A C 2.413 180.203 177.584 0.343 0.000 1.181 49 A CA 1.932 54.142 52.037 0.288 0.000 0.627 49 A CB -1.485 17.732 19.000 0.362 0.000 0.818 49 A HN 0.628 nan 8.150 nan 0.000 0.445 50 c N -1.937 116.822 118.600 0.265 0.000 2.429 50 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 50 c C 2.433 176.633 174.090 0.183 0.000 1.262 50 c CA 0.929 57.395 56.329 0.227 0.000 1.733 50 c CB -1.651 40.965 42.510 0.177 0.000 2.010 50 c HN 0.713 nan 8.230 nan 0.000 0.483 51 F N 1.468 121.438 119.950 0.033 0.000 2.216 51 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 51 F C 1.802 177.554 175.800 -0.081 0.000 1.085 51 F CA 1.450 59.440 58.000 -0.018 0.000 1.326 51 F CB -0.430 38.556 39.000 -0.024 0.000 1.027 51 F HN 0.126 nan 8.300 nan 0.000 0.497 52 L N -1.028 120.295 121.223 0.166 0.000 2.509 52 L HA 0.079 4.419 4.340 -0.001 0.000 0.222 52 L C -0.007 176.594 176.870 -0.448 0.000 1.123 52 L CA 0.081 54.837 54.840 -0.141 0.000 0.856 52 L CB -0.477 41.440 42.059 -0.237 0.000 0.985 52 L HN 0.077 nan 8.230 nan 0.000 0.456 53 H N -2.429 116.603 119.070 -0.063 0.000 2.797 53 H HA 0.359 4.915 4.556 -0.001 0.000 0.362 53 H C 0.121 175.366 175.328 -0.138 0.000 1.183 53 H CA -0.823 55.164 56.048 -0.102 0.000 1.197 53 H CB 1.160 30.885 29.762 -0.061 0.000 1.835 53 H HN -0.193 nan 8.280 nan 0.000 0.567 54 S N 0.944 116.606 115.700 -0.064 0.000 2.563 54 S HA 0.094 4.563 4.470 -0.001 0.000 0.284 54 S C -0.025 174.473 174.600 -0.170 0.000 1.331 54 S CA 0.187 58.228 58.200 -0.265 0.000 1.047 54 S CB 0.195 63.057 63.200 -0.564 0.000 0.859 54 S HN 0.363 nan 8.310 nan 0.000 0.514 55 K N 0.579 120.883 120.400 -0.161 0.000 2.444 55 K HA 0.456 4.775 4.320 -0.001 0.000 0.252 55 K C -1.533 175.192 176.600 0.208 0.000 0.993 55 K CA -0.734 55.610 56.287 0.095 0.000 0.847 55 K CB 1.634 34.164 32.500 0.049 0.000 1.340 55 K HN 0.611 nan 8.250 nan 0.000 0.446 56 Y N 1.135 121.572 120.300 0.229 0.000 2.335 56 Y HA 0.284 4.833 4.550 -0.001 0.000 0.338 56 Y C -0.979 174.903 175.900 -0.031 0.000 0.977 56 Y CA -0.627 57.605 58.100 0.220 0.000 1.114 56 Y CB 1.339 39.968 38.460 0.282 0.000 1.182 56 Y HN 0.455 nan 8.280 nan 0.000 0.463 57 D N 5.983 126.025 120.400 -0.597 0.000 2.428 57 D HA 0.071 4.711 4.640 -0.001 0.000 0.221 57 D C 0.777 176.499 176.300 -0.964 0.000 1.123 57 D CA 0.001 53.616 54.000 -0.642 0.000 0.869 57 D CB 0.419 41.043 40.800 -0.294 0.000 1.032 57 D HN 0.995 nan 8.370 nan 0.000 0.506 58 H N 2.156 120.642 119.070 -0.973 0.000 2.403 58 H HA -0.045 4.510 4.556 -0.001 0.000 0.298 58 H C 1.372 176.403 175.328 -0.495 0.000 1.059 58 H CA 0.362 55.830 56.048 -0.966 0.000 1.363 58 H CB 0.236 29.069 29.762 -1.548 0.000 1.410 58 H HN 0.442 nan 8.280 nan 0.000 0.528 59 E N 2.049 122.251 120.200 0.002 0.000 2.409 59 E HA -0.041 4.308 4.350 -0.001 0.000 0.198 59 E C 1.529 178.126 176.600 -0.005 0.000 1.024 59 E CA 0.749 57.153 56.400 0.007 0.000 0.861 59 E CB 0.030 29.754 29.700 0.040 0.000 0.788 59 E HN 0.525 nan 8.360 nan 0.000 0.521 60 A N 0.882 123.670 122.820 -0.055 0.000 2.423 60 A HA 0.211 4.530 4.320 -0.001 0.000 0.246 60 A C 0.643 178.230 177.584 0.004 0.000 1.278 60 A CA -0.181 51.837 52.037 -0.032 0.000 0.903 60 A CB 0.401 19.366 19.000 -0.060 0.000 0.997 60 A HN 0.142 nan 8.150 nan 0.000 0.510 61 S N -1.171 114.554 115.700 0.042 0.000 2.503 61 S HA 0.459 4.928 4.470 -0.001 0.000 0.301 61 S C 0.993 175.680 174.600 0.145 0.000 1.087 61 S CA -0.156 58.114 58.200 0.116 0.000 1.042 61 S CB 1.548 64.872 63.200 0.206 0.000 1.043 61 S HN 0.260 nan 8.310 nan 0.000 0.489 62 S N 2.414 118.186 115.700 0.120 0.000 2.446 62 S HA -0.049 4.420 4.470 -0.001 0.000 0.225 62 S C 1.893 176.564 174.600 0.119 0.000 1.016 62 S CA 0.975 59.236 58.200 0.102 0.000 0.943 62 S CB -0.124 63.118 63.200 0.069 0.000 0.786 62 S HN 0.830 nan 8.310 nan 0.000 0.508 63 S N 0.496 116.286 115.700 0.150 0.000 2.428 63 S HA 0.001 4.471 4.470 -0.001 0.000 0.230 63 S C 0.624 175.339 174.600 0.191 0.000 1.014 63 S CA -0.050 58.242 58.200 0.153 0.000 0.957 63 S CB -0.748 62.515 63.200 0.105 0.000 0.784 63 S HN 0.503 nan 8.310 nan 0.000 0.499 64 Y N 3.891 124.284 120.300 0.155 0.000 2.944 64 Y HA 0.135 4.684 4.550 -0.001 0.000 0.340 64 Y C 0.206 176.169 175.900 0.104 0.000 1.275 64 Y CA 0.006 58.215 58.100 0.181 0.000 1.590 64 Y CB 0.164 38.756 38.460 0.220 0.000 1.218 64 Y HN 0.211 nan 8.280 nan 0.000 0.576 65 K N 5.797 125.767 120.400 -0.716 0.000 2.690 65 K HA 0.688 5.008 4.320 -0.001 0.000 0.243 65 K C -1.041 175.093 176.600 -0.776 0.000 0.982 65 K CA -0.214 55.697 56.287 -0.626 0.000 0.955 65 K CB 0.561 32.911 32.500 -0.251 0.000 1.185 65 K HN 0.734 nan 8.250 nan 0.000 0.467 66 A N 2.856 125.162 122.820 -0.857 0.000 2.583 66 A HA 0.067 4.387 4.320 -0.001 0.000 0.231 66 A C 0.328 177.807 177.584 -0.174 0.000 1.065 66 A CA 0.559 52.366 52.037 -0.383 0.000 0.760 66 A CB 0.095 19.002 19.000 -0.154 0.000 1.001 66 A HN 1.011 nan 8.150 nan 0.000 0.509 67 N N -0.426 118.246 118.700 -0.046 0.000 2.591 67 N HA 0.087 4.826 4.740 -0.001 0.000 0.275 67 N C 1.153 176.676 175.510 0.023 0.000 0.863 67 N CA 1.394 54.430 53.050 -0.023 0.000 1.019 67 N CB -0.077 38.388 38.487 -0.037 0.000 1.674 67 N HN 1.584 nan 8.380 nan 0.000 1.001 68 G N 1.065 109.925 108.800 0.099 0.000 2.189 68 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.267 68 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.267 68 G C 0.048 175.003 174.900 0.091 0.000 0.975 68 G CA 1.177 46.316 45.100 0.067 0.000 0.644 68 G HN 0.480 nan 8.290 nan 0.000 0.537 69 T N 0.948 115.561 114.554 0.099 0.000 2.928 69 T HA 0.324 4.674 4.350 -0.001 0.000 0.305 69 T C 0.591 175.389 174.700 0.163 0.000 1.035 69 T CA 0.256 62.414 62.100 0.097 0.000 1.145 69 T CB 1.149 70.062 68.868 0.076 0.000 0.963 69 T HN 0.438 nan 8.240 nan 0.000 0.545 70 E N 1.202 121.480 120.200 0.129 0.000 2.452 70 E HA 0.240 4.590 4.350 -0.001 0.000 0.261 70 E C -0.890 175.830 176.600 0.200 0.000 0.987 70 E CA 0.106 56.597 56.400 0.151 0.000 0.926 70 E CB 0.344 30.090 29.700 0.077 0.000 0.934 70 E HN 0.465 nan 8.360 nan 0.000 0.452 71 F N 2.490 122.467 119.950 0.045 0.000 2.561 71 F HA 0.610 5.137 4.527 -0.001 0.000 0.313 71 F C -1.471 174.315 175.800 -0.024 0.000 1.126 71 F CA -0.514 57.488 58.000 0.004 0.000 0.918 71 F CB 1.618 40.616 39.000 -0.003 0.000 1.199 71 F HN 0.401 nan 8.300 nan 0.000 0.444 72 A N 7.536 129.814 122.820 -0.904 0.000 2.456 72 A HA 0.719 5.038 4.320 -0.001 0.000 0.288 72 A C -2.059 175.050 177.584 -0.792 0.000 1.042 72 A CA -0.450 51.200 52.037 -0.646 0.000 0.738 72 A CB 0.923 19.744 19.000 -0.298 0.000 1.266 72 A HN 0.900 nan 8.150 nan 0.000 0.407 73 I N 1.607 121.782 120.570 -0.659 0.000 2.689 73 I HA 0.639 4.808 4.170 -0.001 0.000 0.299 73 I C -0.938 174.943 176.117 -0.394 0.000 1.059 73 I CA -0.724 60.256 61.300 -0.533 0.000 1.055 73 I CB 2.313 40.016 38.000 -0.496 0.000 1.243 73 I HN 0.864 nan 8.210 nan 0.000 0.425 74 Q N 5.187 124.753 119.800 -0.391 0.000 2.274 74 Q HA 0.442 4.781 4.340 -0.001 0.000 0.268 74 Q C -2.152 173.706 176.000 -0.237 0.000 1.015 74 Q CA -0.766 54.895 55.803 -0.237 0.000 0.775 74 Q CB 1.724 30.404 28.738 -0.096 0.000 1.256 74 Q HN 0.446 nan 8.270 nan 0.000 0.442 75 Y N 1.019 121.418 120.300 0.165 0.000 2.392 75 Y HA 0.504 5.053 4.550 -0.001 0.000 0.323 75 Y C 1.603 177.591 175.900 0.146 0.000 1.291 75 Y CA 0.053 58.273 58.100 0.200 0.000 1.345 75 Y CB 1.115 39.745 38.460 0.284 0.000 1.320 75 Y HN 0.899 nan 8.280 nan 0.000 0.518 76 G N -0.465 108.527 108.800 0.321 0.000 2.443 76 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.219 76 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.219 76 G C 0.295 175.285 174.900 0.149 0.000 1.131 76 G CA 1.058 46.269 45.100 0.185 0.000 0.775 76 G HN 0.601 nan 8.290 nan 0.000 0.547 77 T N -2.269 112.400 114.554 0.192 0.000 3.331 77 T HA 0.592 4.942 4.350 -0.001 0.000 0.381 77 T C 0.047 174.802 174.700 0.092 0.000 1.656 77 T CA 0.095 62.257 62.100 0.104 0.000 1.453 77 T CB 0.876 69.788 68.868 0.073 0.000 1.066 77 T HN 1.404 nan 8.240 nan 0.000 0.655 78 G N 0.946 109.817 108.800 0.118 0.000 2.525 78 G HA2 0.355 4.314 3.960 -0.001 0.000 0.685 78 G HA3 0.355 4.314 3.960 -0.001 0.000 0.685 78 G C -0.709 174.419 174.900 0.380 0.000 1.285 78 G CA -0.425 44.754 45.100 0.131 0.000 0.849 78 G HN 1.492 nan 8.290 nan 0.000 0.653 79 S N -0.227 115.664 115.700 0.318 0.000 2.627 79 S HA 1.000 5.470 4.470 -0.001 0.000 0.283 79 S C -0.462 174.255 174.600 0.196 0.000 1.127 79 S CA 0.238 58.551 58.200 0.189 0.000 0.863 79 S CB 1.842 65.074 63.200 0.052 0.000 1.121 79 S HN 2.261 nan 8.310 nan 0.000 0.479 80 L N -0.966 120.254 121.223 -0.005 0.000 2.775 80 L HA 0.836 5.175 4.340 -0.001 0.000 0.263 80 L C -1.509 175.296 176.870 -0.108 0.000 1.017 80 L CA -1.013 53.773 54.840 -0.091 0.000 0.891 80 L CB 1.668 43.530 42.059 -0.327 0.000 1.482 80 L HN 0.677 nan 8.230 nan 0.000 0.410 81 E N -0.537 119.633 120.200 -0.050 0.000 2.314 81 E HA 0.818 5.168 4.350 -0.001 0.000 0.272 81 E C -0.594 176.055 176.600 0.082 0.000 0.884 81 E CA -0.400 56.005 56.400 0.008 0.000 0.753 81 E CB 2.619 32.329 29.700 0.016 0.000 1.213 81 E HN 1.033 nan 8.360 nan 0.000 0.432 82 G N 1.047 109.954 108.800 0.179 0.000 2.510 82 G HA2 0.481 4.440 3.960 -0.001 0.000 0.277 82 G HA3 0.481 4.440 3.960 -0.001 0.000 0.277 82 G C -1.996 173.065 174.900 0.269 0.000 1.223 82 G CA -0.499 44.683 45.100 0.136 0.000 0.887 82 G HN 0.472 nan 8.290 nan 0.000 0.485 83 Y N -1.463 118.915 120.300 0.129 0.000 2.581 83 Y HA 0.761 5.310 4.550 -0.001 0.000 0.337 83 Y C -0.384 175.502 175.900 -0.023 0.000 1.108 83 Y CA -1.596 56.562 58.100 0.095 0.000 1.033 83 Y CB 0.450 38.960 38.460 0.084 0.000 1.318 83 Y HN 0.525 nan 8.280 nan 0.000 0.459 84 I N 2.028 122.665 120.570 0.112 0.000 3.112 84 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 84 I C 0.399 176.481 176.117 -0.058 0.000 1.227 84 I CA 1.015 62.261 61.300 -0.089 0.000 1.369 84 I CB 0.460 38.421 38.000 -0.065 0.000 1.376 84 I HN 0.743 nan 8.210 nan 0.000 0.608 85 S N 1.359 116.863 115.700 -0.328 0.000 2.636 85 S HA 0.479 4.949 4.470 -0.001 0.000 0.268 85 S C -1.303 173.036 174.600 -0.436 0.000 1.159 85 S CA -0.803 57.233 58.200 -0.274 0.000 0.815 85 S CB 1.858 64.916 63.200 -0.236 0.000 1.130 85 S HN 0.627 nan 8.310 nan 0.000 0.471 86 Q N 0.590 120.274 119.800 -0.193 0.000 2.423 86 Q HA 0.702 5.042 4.340 -0.001 0.000 0.278 86 Q C -2.062 174.061 176.000 0.204 0.000 1.097 86 Q CA -0.470 55.304 55.803 -0.049 0.000 0.809 86 Q CB 2.015 30.707 28.738 -0.076 0.000 1.391 86 Q HN 0.697 nan 8.270 nan 0.000 0.428 87 D N -0.392 120.172 120.400 0.273 0.000 2.918 87 D HA 0.185 4.825 4.640 -0.001 0.000 0.342 87 D C -1.588 174.810 176.300 0.163 0.000 1.403 87 D CA -0.205 53.976 54.000 0.302 0.000 0.776 87 D CB 1.560 42.678 40.800 0.529 0.000 1.365 87 D HN 0.481 nan 8.370 nan 0.000 0.468 88 T N 1.102 115.720 114.554 0.107 0.000 2.771 88 T HA 0.577 4.926 4.350 -0.001 0.000 0.281 88 T C -0.351 174.323 174.700 -0.042 0.000 0.982 88 T CA -0.379 61.737 62.100 0.027 0.000 0.978 88 T CB 0.681 69.568 68.868 0.032 0.000 0.930 88 T HN 0.288 nan 8.240 nan 0.000 0.447 89 L N 3.106 124.278 121.223 -0.086 0.000 2.309 89 L HA 0.772 5.112 4.340 -0.001 0.000 0.282 89 L C -0.211 176.584 176.870 -0.125 0.000 1.036 89 L CA 0.057 54.806 54.840 -0.152 0.000 0.806 89 L CB 1.780 43.723 42.059 -0.194 0.000 1.220 89 L HN 0.531 nan 8.230 nan 0.000 0.429 90 S N 5.281 120.906 115.700 -0.125 0.000 2.561 90 S HA 0.646 5.116 4.470 -0.001 0.000 0.303 90 S C -0.601 173.926 174.600 -0.121 0.000 1.110 90 S CA -0.573 57.565 58.200 -0.102 0.000 1.034 90 S CB 0.618 63.785 63.200 -0.056 0.000 1.010 90 S HN 0.553 nan 8.310 nan 0.000 0.482 91 I N 4.940 125.420 120.570 -0.150 0.000 2.503 91 I HA 0.400 4.570 4.170 -0.001 0.000 0.277 91 I C 1.127 177.190 176.117 -0.091 0.000 1.078 91 I CA -0.445 60.756 61.300 -0.164 0.000 1.184 91 I CB 0.214 38.010 38.000 -0.340 0.000 1.353 91 I HN 0.934 nan 8.210 nan 0.000 0.490 92 G N 4.729 113.513 108.800 -0.026 0.000 2.596 92 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.304 92 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.304 92 G C 0.693 175.605 174.900 0.019 0.000 1.189 92 G CA 0.745 45.856 45.100 0.019 0.000 0.986 92 G HN 0.476 nan 8.290 nan 0.000 0.548 93 D N 0.623 121.063 120.400 0.066 0.000 2.117 93 D HA 0.051 4.690 4.640 -0.001 0.000 0.198 93 D C 1.595 177.898 176.300 0.004 0.000 0.982 93 D CA 0.802 54.867 54.000 0.108 0.000 0.828 93 D CB -0.200 40.848 40.800 0.415 0.000 0.967 93 D HN 0.413 nan 8.370 nan 0.000 0.464 94 L N 0.620 121.775 121.223 -0.114 0.000 2.367 94 L HA 0.224 4.564 4.340 -0.001 0.000 0.275 94 L C 0.171 176.959 176.870 -0.137 0.000 1.129 94 L CA 0.006 54.728 54.840 -0.197 0.000 0.839 94 L CB 1.365 43.230 42.059 -0.323 0.000 1.133 94 L HN -0.225 nan 8.230 nan 0.000 0.453 95 T N 4.606 119.095 114.554 -0.108 0.000 2.770 95 T HA 0.593 4.943 4.350 -0.001 0.000 0.283 95 T C -0.068 174.579 174.700 -0.089 0.000 0.988 95 T CA -0.211 61.840 62.100 -0.082 0.000 0.957 95 T CB 0.962 69.802 68.868 -0.047 0.000 0.930 95 T HN 0.292 nan 8.240 nan 0.000 0.443 96 I N 5.428 125.943 120.570 -0.091 0.000 2.495 96 I HA 0.296 4.465 4.170 -0.001 0.000 0.277 96 I C -2.539 173.547 176.117 -0.052 0.000 1.045 96 I CA -2.323 58.927 61.300 -0.083 0.000 1.135 96 I CB 1.716 39.650 38.000 -0.110 0.000 1.241 96 I HN 0.289 nan 8.210 nan 0.000 0.469 97 P HA 0.128 nan 4.420 nan 0.000 0.275 97 P C -0.633 176.666 177.300 -0.003 0.000 1.228 97 P CA -0.311 62.783 63.100 -0.010 0.000 0.786 97 P CB 0.448 32.142 31.700 -0.010 0.000 0.927 98 K N -0.567 119.842 120.400 0.015 0.000 3.239 98 K HA -0.230 4.090 4.320 -0.001 0.000 0.270 98 K C -0.286 176.329 176.600 0.024 0.000 1.049 98 K CA 0.394 56.691 56.287 0.016 0.000 0.769 98 K CB -2.068 30.432 32.500 -0.001 0.000 1.305 98 K HN 0.467 nan 8.250 nan 0.000 0.469 99 Q N 1.993 121.826 119.800 0.055 0.000 2.360 99 Q HA 0.202 4.541 4.340 -0.001 0.000 0.254 99 Q C -0.725 175.360 176.000 0.141 0.000 0.975 99 Q CA -0.196 55.647 55.803 0.066 0.000 0.912 99 Q CB 0.951 29.706 28.738 0.029 0.000 1.212 99 Q HN 0.100 nan 8.270 nan 0.000 0.452 100 D N 3.553 123.986 120.400 0.054 0.000 2.382 100 D HA 0.339 4.978 4.640 -0.001 0.000 0.245 100 D C -0.469 175.858 176.300 0.046 0.000 1.120 100 D CA 0.441 54.431 54.000 -0.017 0.000 0.890 100 D CB 0.298 41.067 40.800 -0.052 0.000 1.201 100 D HN 0.493 nan 8.370 nan 0.000 0.433 101 F N -0.703 119.157 119.950 -0.151 0.000 2.789 101 F HA 0.774 5.301 4.527 -0.001 0.000 0.319 101 F C -1.552 174.073 175.800 -0.293 0.000 1.168 101 F CA -1.360 56.504 58.000 -0.227 0.000 0.934 101 F CB 0.778 39.622 39.000 -0.260 0.000 1.375 101 F HN 0.269 nan 8.300 nan 0.000 0.480 102 A N 0.430 123.101 122.820 -0.247 0.000 2.355 102 A HA 0.706 5.026 4.320 -0.001 0.000 0.324 102 A C -1.309 176.188 177.584 -0.145 0.000 1.117 102 A CA -0.664 51.100 52.037 -0.455 0.000 0.785 102 A CB 1.203 19.594 19.000 -1.014 0.000 1.254 102 A HN 0.849 nan 8.150 nan 0.000 0.453 103 E N 1.559 121.583 120.200 -0.293 0.000 2.129 103 E HA 0.619 4.969 4.350 -0.001 0.000 0.268 103 E C -0.201 176.297 176.600 -0.170 0.000 0.900 103 E CA -0.741 55.574 56.400 -0.143 0.000 0.755 103 E CB 1.644 31.276 29.700 -0.114 0.000 1.117 103 E HN 0.723 nan 8.360 nan 0.000 0.410 104 A N 2.904 125.726 122.820 0.004 0.000 2.477 104 A HA 0.204 4.524 4.320 -0.001 0.000 0.246 104 A C 1.114 178.706 177.584 0.012 0.000 1.078 104 A CA 0.136 52.157 52.037 -0.028 0.000 0.770 104 A CB 0.356 19.288 19.000 -0.115 0.000 1.011 104 A HN 0.841 nan 8.150 nan 0.000 0.494 105 T N -1.050 113.530 114.554 0.044 0.000 3.040 105 T HA 0.265 4.615 4.350 -0.001 0.000 0.252 105 T C 0.718 175.472 174.700 0.091 0.000 1.064 105 T CA 0.713 62.877 62.100 0.107 0.000 1.110 105 T CB -0.227 68.755 68.868 0.191 0.000 0.921 105 T HN 1.425 nan 8.240 nan 0.000 0.480 106 S N 0.442 116.181 115.700 0.066 0.000 2.548 106 S HA 0.556 5.026 4.470 -0.001 0.000 0.276 106 S C -1.684 172.940 174.600 0.040 0.000 1.129 106 S CA -0.780 57.458 58.200 0.063 0.000 0.931 106 S CB 2.072 65.309 63.200 0.062 0.000 1.068 106 S HN 0.334 nan 8.310 nan 0.000 0.480 107 E N 2.870 123.120 120.200 0.084 0.000 3.117 107 E HA 0.312 4.662 4.350 -0.001 0.000 0.262 107 E C -2.821 173.890 176.600 0.184 0.000 1.202 107 E CA -1.560 54.931 56.400 0.151 0.000 0.853 107 E CB 1.518 31.323 29.700 0.176 0.000 1.426 107 E HN 0.520 nan 8.360 nan 0.000 0.387 108 P HA 0.431 nan 4.420 nan 0.000 0.279 108 P C 0.619 177.988 177.300 0.116 0.000 1.252 108 P CA 0.253 63.420 63.100 0.112 0.000 0.811 108 P CB 1.311 33.057 31.700 0.077 0.000 1.035 109 G N 0.566 109.421 108.800 0.092 0.000 2.482 109 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.214 109 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.214 109 G C -0.197 174.764 174.900 0.102 0.000 1.271 109 G CA -0.053 45.094 45.100 0.078 0.000 0.944 109 G HN 0.469 nan 8.290 nan 0.000 0.568 110 L N 0.352 121.644 121.223 0.116 0.000 3.174 110 L HA 0.265 4.604 4.340 -0.001 0.000 0.283 110 L C 2.567 179.593 176.870 0.260 0.000 1.187 110 L CA 1.024 55.984 54.840 0.200 0.000 1.018 110 L CB 0.175 42.416 42.059 0.302 0.000 1.433 110 L HN 0.662 nan 8.230 nan 0.000 0.593 111 T N 0.440 115.026 114.554 0.054 0.000 2.624 111 T HA -0.222 4.127 4.350 -0.001 0.000 0.268 111 T C 1.649 176.338 174.700 -0.019 0.000 1.041 111 T CA 2.164 64.214 62.100 -0.084 0.000 1.159 111 T CB -0.702 67.888 68.868 -0.464 0.000 0.863 111 T HN 0.175 nan 8.240 nan 0.000 0.434 112 F N 2.548 122.618 119.950 0.201 0.000 2.120 112 F HA 0.050 4.577 4.527 -0.001 0.000 0.300 112 F C 2.865 178.746 175.800 0.134 0.000 1.095 112 F CA 0.446 58.520 58.000 0.124 0.000 1.249 112 F CB -1.417 37.664 39.000 0.136 0.000 0.995 112 F HN 0.215 nan 8.300 nan 0.000 0.480 113 A N -0.544 122.440 122.820 0.274 0.000 2.015 113 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 113 A C 1.893 179.466 177.584 -0.019 0.000 1.163 113 A CA 1.073 53.176 52.037 0.110 0.000 0.646 113 A CB -1.232 17.742 19.000 -0.043 0.000 0.806 113 A HN 0.375 nan 8.150 nan 0.000 0.448 114 F N 0.326 120.327 119.950 0.086 0.000 2.615 114 F HA 0.202 4.728 4.527 -0.001 0.000 0.297 114 F C 1.843 177.684 175.800 0.069 0.000 1.124 114 F CA 0.091 58.139 58.000 0.079 0.000 1.451 114 F CB -0.266 38.785 39.000 0.086 0.000 1.103 114 F HN 0.233 nan 8.300 nan 0.000 0.569 115 G N 0.093 108.962 108.800 0.115 0.000 2.569 115 G HA2 0.130 4.089 3.960 -0.001 0.000 0.249 115 G HA3 0.130 4.089 3.960 -0.001 0.000 0.249 115 G C 0.701 175.502 174.900 -0.164 0.000 1.216 115 G CA -0.399 44.582 45.100 -0.198 0.000 0.845 115 G HN 0.142 nan 8.290 nan 0.000 0.568 116 K N -0.048 120.263 120.400 -0.149 0.000 2.353 116 K HA 0.113 4.433 4.320 -0.001 0.000 0.195 116 K C -0.012 176.375 176.600 -0.355 0.000 1.031 116 K CA -0.007 56.166 56.287 -0.189 0.000 1.079 116 K CB 0.223 32.585 32.500 -0.230 0.000 0.857 116 K HN 0.553 nan 8.250 nan 0.000 0.535 117 F N 0.132 119.871 119.950 -0.350 0.000 2.385 117 F HA 0.308 4.835 4.527 -0.001 0.000 0.336 117 F C 0.654 176.190 175.800 -0.440 0.000 1.100 117 F CA -1.036 56.702 58.000 -0.437 0.000 1.116 117 F CB 0.658 39.481 39.000 -0.296 0.000 1.166 117 F HN -0.155 nan 8.300 nan 0.000 0.511 118 D N 1.360 121.639 120.400 -0.201 0.000 2.289 118 D HA 0.231 4.870 4.640 -0.001 0.000 0.207 118 D C 0.844 176.992 176.300 -0.255 0.000 0.966 118 D CA 0.913 54.766 54.000 -0.246 0.000 0.868 118 D CB 0.510 41.335 40.800 0.043 0.000 0.943 118 D HN 0.788 nan 8.370 nan 0.000 0.514 119 G N -0.003 108.617 108.800 -0.300 0.000 2.548 119 G HA2 0.533 4.493 3.960 -0.001 0.000 0.301 119 G HA3 0.533 4.493 3.960 -0.001 0.000 0.301 119 G C -1.754 172.647 174.900 -0.832 0.000 1.349 119 G CA -0.810 43.684 45.100 -1.011 0.000 0.792 119 G HN 0.002 nan 8.290 nan 0.000 0.481 120 I N 0.419 120.204 120.570 -1.309 0.000 2.474 120 I HA 0.467 4.636 4.170 -0.001 0.000 0.294 120 I C -1.103 174.718 176.117 -0.494 0.000 1.005 120 I CA -0.946 59.913 61.300 -0.735 0.000 1.113 120 I CB 2.177 39.883 38.000 -0.490 0.000 1.289 120 I HN 0.297 nan 8.210 nan 0.000 0.436 121 L N 6.406 127.473 121.223 -0.261 0.000 2.366 121 L HA 0.606 4.945 4.340 -0.001 0.000 0.266 121 L C 0.130 176.975 176.870 -0.042 0.000 1.010 121 L CA -0.348 54.403 54.840 -0.148 0.000 0.879 121 L CB 0.588 42.556 42.059 -0.152 0.000 1.228 121 L HN 0.630 nan 8.230 nan 0.000 0.439 122 G N 4.530 113.349 108.800 0.031 0.000 2.432 122 G HA2 0.392 4.352 3.960 -0.001 0.000 0.239 122 G HA3 0.392 4.352 3.960 -0.001 0.000 0.239 122 G C 0.262 175.211 174.900 0.082 0.000 1.291 122 G CA -0.315 44.842 45.100 0.095 0.000 0.863 122 G HN 0.720 nan 8.290 nan 0.000 0.560 123 L N 2.374 123.657 121.223 0.100 0.000 3.184 123 L HA 0.282 4.622 4.340 -0.001 0.000 0.283 123 L C 1.533 178.636 176.870 0.388 0.000 1.218 123 L CA -0.333 54.558 54.840 0.085 0.000 1.028 123 L CB 0.357 42.287 42.059 -0.216 0.000 1.400 123 L HN 0.641 nan 8.230 nan 0.000 0.591 124 G N -1.036 107.976 108.800 0.353 0.000 2.563 124 G HA2 0.234 4.193 3.960 -0.001 0.000 0.283 124 G HA3 0.234 4.193 3.960 -0.001 0.000 0.283 124 G C -0.890 174.161 174.900 0.252 0.000 1.309 124 G CA -0.274 45.042 45.100 0.360 0.000 1.022 124 G HN -0.096 nan 8.290 nan 0.000 0.501 125 Y N 0.101 120.397 120.300 -0.007 0.000 2.457 125 Y HA 0.035 4.585 4.550 -0.001 0.000 0.341 125 Y C 2.055 177.928 175.900 -0.045 0.000 1.240 125 Y CA 0.598 58.705 58.100 0.010 0.000 1.437 125 Y CB 0.907 39.268 38.460 -0.165 0.000 1.328 125 Y HN 0.685 nan 8.280 nan 0.000 0.588 126 D N -1.409 118.971 120.400 -0.034 0.000 2.218 126 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 126 D C 1.475 177.710 176.300 -0.109 0.000 0.976 126 D CA 1.660 55.490 54.000 -0.283 0.000 0.853 126 D CB -0.948 39.463 40.800 -0.649 0.000 0.939 126 D HN 0.583 nan 8.370 nan 0.000 0.481 127 T N 0.271 114.804 114.554 -0.035 0.000 2.946 127 T HA -0.099 4.251 4.350 -0.001 0.000 0.271 127 T C 1.471 176.127 174.700 -0.074 0.000 1.104 127 T CA 0.936 63.005 62.100 -0.052 0.000 1.114 127 T CB -0.158 68.669 68.868 -0.068 0.000 0.867 127 T HN 0.372 nan 8.240 nan 0.000 0.513 128 I N 0.596 121.123 120.570 -0.072 0.000 3.947 128 I HA 0.310 4.479 4.170 -0.001 0.000 0.327 128 I C 0.176 176.276 176.117 -0.029 0.000 1.519 128 I CA -0.178 61.070 61.300 -0.087 0.000 1.122 128 I CB 0.186 38.079 38.000 -0.179 0.000 1.146 128 I HN 0.013 nan 8.210 nan 0.000 0.442 129 S N 1.316 117.005 115.700 -0.018 0.000 2.499 129 S HA 0.334 4.804 4.470 -0.001 0.000 0.275 129 S C 0.027 174.653 174.600 0.045 0.000 1.257 129 S CA -0.285 57.930 58.200 0.025 0.000 1.050 129 S CB 1.064 64.254 63.200 -0.017 0.000 0.937 129 S HN 0.147 nan 8.310 nan 0.000 0.490 130 V N 5.727 125.706 119.914 0.108 0.000 2.585 130 V HA 0.134 4.253 4.120 -0.001 0.000 0.296 130 V C 0.523 176.707 176.094 0.150 0.000 1.035 130 V CA 0.414 62.774 62.300 0.100 0.000 1.084 130 V CB 0.346 32.221 31.823 0.087 0.000 0.953 130 V HN 1.101 nan 8.190 nan 0.000 0.483 131 D N 2.571 123.019 120.400 0.079 0.000 3.059 131 D HA -0.203 4.437 4.640 -0.001 0.000 0.220 131 D C 0.768 177.094 176.300 0.044 0.000 1.169 131 D CA 1.148 55.191 54.000 0.072 0.000 0.902 131 D CB -0.770 40.107 40.800 0.129 0.000 1.116 131 D HN 0.945 nan 8.370 nan 0.000 0.417 132 K N -2.011 118.406 120.400 0.028 0.000 3.077 132 K HA -0.224 4.095 4.320 -0.001 0.000 0.264 132 K C 0.099 176.692 176.600 -0.011 0.000 1.008 132 K CA 0.619 56.903 56.287 -0.006 0.000 0.740 132 K CB -1.883 30.606 32.500 -0.018 0.000 1.273 132 K HN 0.255 nan 8.250 nan 0.000 0.477 133 V N 1.127 121.050 119.914 0.014 0.000 2.740 133 V HA -0.030 4.090 4.120 -0.001 0.000 0.303 133 V C 1.184 177.256 176.094 -0.036 0.000 1.054 133 V CA -0.222 62.077 62.300 -0.002 0.000 1.106 133 V CB 1.500 33.330 31.823 0.012 0.000 0.957 133 V HN 0.124 nan 8.190 nan 0.000 0.486 134 V N 7.943 127.834 119.914 -0.039 0.000 2.427 134 V HA 0.184 4.303 4.120 -0.001 0.000 0.268 134 V C -2.006 174.072 176.094 -0.027 0.000 1.046 134 V CA -1.349 60.914 62.300 -0.060 0.000 0.970 134 V CB 0.848 32.655 31.823 -0.025 0.000 1.001 134 V HN 0.806 nan 8.190 nan 0.000 0.476 135 P HA 0.208 nan 4.420 nan 0.000 0.271 135 P C -2.111 175.279 177.300 0.150 0.000 1.218 135 P CA -1.581 61.557 63.100 0.064 0.000 0.780 135 P CB 0.264 32.024 31.700 0.100 0.000 0.901 136 P HA -0.239 nan 4.420 nan 0.000 0.217 136 P C 1.203 178.562 177.300 0.099 0.000 1.158 136 P CA 1.433 64.560 63.100 0.046 0.000 0.887 136 P CB -0.324 31.361 31.700 -0.024 0.000 0.792 137 F N -2.179 117.794 119.950 0.038 0.000 2.325 137 F HA -0.135 4.392 4.527 -0.001 0.000 0.299 137 F C 1.828 177.667 175.800 0.066 0.000 1.090 137 F CA 1.181 59.197 58.000 0.027 0.000 1.392 137 F CB -0.523 38.491 39.000 0.024 0.000 1.053 137 F HN -0.095 nan 8.300 nan 0.000 0.521 138 Y N -0.219 120.080 120.300 -0.001 0.000 2.286 138 Y HA -0.105 4.444 4.550 -0.001 0.000 0.293 138 Y C 2.318 178.152 175.900 -0.110 0.000 1.124 138 Y CA 1.227 59.286 58.100 -0.068 0.000 1.178 138 Y CB -1.073 37.397 38.460 0.018 0.000 1.010 138 Y HN -0.010 nan 8.280 nan 0.000 0.536 139 N N 0.301 119.048 118.700 0.077 0.000 2.018 139 N HA -0.225 4.514 4.740 -0.001 0.000 0.196 139 N C 2.043 177.509 175.510 -0.073 0.000 1.043 139 N CA 1.853 54.904 53.050 0.001 0.000 0.856 139 N CB -0.770 37.709 38.487 -0.014 0.000 1.042 139 N HN 0.331 nan 8.380 nan 0.000 0.423 140 A N 0.294 123.034 122.820 -0.134 0.000 1.986 140 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 140 A C 2.262 179.710 177.584 -0.226 0.000 1.171 140 A CA 1.196 53.118 52.037 -0.190 0.000 0.640 140 A CB -0.698 18.163 19.000 -0.231 0.000 0.811 140 A HN 0.344 nan 8.150 nan 0.000 0.451 141 I N -1.353 119.036 120.570 -0.302 0.000 2.584 141 I HA -0.169 4.000 4.170 -0.001 0.000 0.255 141 I C 2.679 178.713 176.117 -0.137 0.000 1.145 141 I CA 0.679 61.820 61.300 -0.265 0.000 1.462 141 I CB -0.212 37.566 38.000 -0.369 0.000 1.102 141 I HN 0.402 nan 8.210 nan 0.000 0.433 142 Q N 0.672 120.410 119.800 -0.104 0.000 2.167 142 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 142 Q C 1.034 177.007 176.000 -0.045 0.000 0.970 142 Q CA 1.205 56.979 55.803 -0.048 0.000 0.855 142 Q CB 0.119 28.849 28.738 -0.012 0.000 0.911 142 Q HN 0.587 nan 8.270 nan 0.000 0.438 143 Q N 0.355 120.119 119.800 -0.060 0.000 2.225 143 Q HA 0.064 4.404 4.340 -0.001 0.000 0.259 143 Q C -0.855 175.114 176.000 -0.052 0.000 0.872 143 Q CA -0.252 55.522 55.803 -0.049 0.000 1.042 143 Q CB 0.688 29.396 28.738 -0.050 0.000 1.142 143 Q HN 0.168 nan 8.270 nan 0.000 0.463 144 D N 0.712 121.080 120.400 -0.054 0.000 2.733 144 D HA -0.229 4.410 4.640 -0.001 0.000 0.232 144 D C 0.486 176.760 176.300 -0.042 0.000 1.161 144 D CA 0.756 54.731 54.000 -0.043 0.000 0.653 144 D CB -0.537 40.250 40.800 -0.022 0.000 1.052 144 D HN 0.500 nan 8.370 nan 0.000 0.424 145 L N -1.194 119.986 121.223 -0.071 0.000 2.492 145 L HA 0.083 4.423 4.340 -0.001 0.000 0.223 145 L C 1.229 178.063 176.870 -0.059 0.000 1.132 145 L CA 0.659 55.451 54.840 -0.080 0.000 0.850 145 L CB 0.008 41.986 42.059 -0.137 0.000 0.966 145 L HN 0.040 nan 8.230 nan 0.000 0.454 146 L N -0.912 120.290 121.223 -0.035 0.000 2.354 146 L HA 0.316 4.656 4.340 -0.001 0.000 0.269 146 L C 0.292 177.196 176.870 0.057 0.000 1.005 146 L CA -0.628 54.235 54.840 0.038 0.000 0.819 146 L CB 1.979 44.046 42.059 0.015 0.000 1.311 146 L HN -0.181 nan 8.230 nan 0.000 0.423 147 D N 0.225 120.687 120.400 0.104 0.000 2.271 147 D HA 0.058 4.698 4.640 -0.001 0.000 0.206 147 D C 0.025 176.369 176.300 0.073 0.000 0.967 147 D CA 1.038 55.086 54.000 0.079 0.000 0.867 147 D CB 0.653 41.505 40.800 0.087 0.000 0.960 147 D HN 0.481 nan 8.370 nan 0.000 0.509 148 E N 0.054 120.315 120.200 0.103 0.000 2.272 148 E HA 0.252 4.602 4.350 -0.001 0.000 0.269 148 E C -0.611 176.078 176.600 0.149 0.000 0.877 148 E CA -0.598 55.867 56.400 0.107 0.000 0.755 148 E CB 2.057 31.826 29.700 0.115 0.000 1.192 148 E HN -0.211 nan 8.360 nan 0.000 0.422 149 K N 4.444 124.922 120.400 0.131 0.000 2.307 149 K HA 0.204 4.524 4.320 -0.001 0.000 0.240 149 K C -0.195 176.623 176.600 0.363 0.000 1.214 149 K CA -0.054 56.356 56.287 0.205 0.000 1.149 149 K CB -0.275 32.286 32.500 0.103 0.000 1.668 149 K HN 0.440 nan 8.250 nan 0.000 0.314 150 R N 0.516 121.294 120.500 0.464 0.000 2.690 150 R HA 0.383 4.722 4.340 -0.001 0.000 0.269 150 R C -1.429 175.036 176.300 0.276 0.000 1.037 150 R CA -0.899 55.361 56.100 0.266 0.000 0.877 150 R CB 0.783 31.137 30.300 0.089 0.000 1.255 150 R HN 0.111 nan 8.270 nan 0.000 0.467 151 F N -0.501 119.360 119.950 -0.148 0.000 2.611 151 F HA 0.982 5.508 4.527 -0.001 0.000 0.324 151 F C -1.147 174.503 175.800 -0.250 0.000 1.061 151 F CA -0.931 56.874 58.000 -0.324 0.000 0.954 151 F CB 1.981 40.568 39.000 -0.689 0.000 1.301 151 F HN 0.916 nan 8.300 nan 0.000 0.482 152 A N 1.168 123.873 122.820 -0.191 0.000 2.587 152 A HA 0.848 5.167 4.320 -0.001 0.000 0.293 152 A C -2.268 175.163 177.584 -0.254 0.000 1.087 152 A CA -0.660 51.242 52.037 -0.225 0.000 0.692 152 A CB 1.291 20.151 19.000 -0.234 0.000 1.291 152 A HN 0.703 nan 8.150 nan 0.000 0.407 153 F N -0.065 119.614 119.950 -0.451 0.000 2.556 153 F HA 0.561 5.088 4.527 -0.001 0.000 0.314 153 F C -0.874 174.794 175.800 -0.220 0.000 1.106 153 F CA -0.223 57.622 58.000 -0.259 0.000 0.911 153 F CB 2.283 41.166 39.000 -0.195 0.000 1.190 153 F HN 0.589 nan 8.300 nan 0.000 0.448 154 Y N 4.555 124.949 120.300 0.158 0.000 2.338 154 Y HA 0.683 5.233 4.550 -0.001 0.000 0.328 154 Y C -1.864 174.085 175.900 0.082 0.000 0.965 154 Y CA -1.074 57.175 58.100 0.247 0.000 1.208 154 Y CB 0.781 39.433 38.460 0.320 0.000 1.132 154 Y HN 0.443 nan 8.280 nan 0.000 0.469 155 L N 6.188 127.037 121.223 -0.622 0.000 2.282 155 L HA 0.637 4.977 4.340 -0.001 0.000 0.288 155 L C 0.724 177.200 176.870 -0.657 0.000 1.033 155 L CA -0.187 54.282 54.840 -0.619 0.000 0.807 155 L CB 1.390 43.032 42.059 -0.695 0.000 1.209 155 L HN 0.830 nan 8.230 nan 0.000 0.423 156 G N 1.063 109.746 108.800 -0.194 0.000 2.547 156 G HA2 0.382 4.342 3.960 -0.001 0.000 0.291 156 G HA3 0.382 4.342 3.960 -0.001 0.000 0.291 156 G C -1.137 173.822 174.900 0.099 0.000 1.211 156 G CA -0.244 44.850 45.100 -0.011 0.000 0.950 156 G HN 0.496 nan 8.290 nan 0.000 0.504 157 D N -0.490 119.956 120.400 0.076 0.000 2.362 157 D HA 0.359 4.999 4.640 -0.001 0.000 0.247 157 D C 0.470 176.802 176.300 0.053 0.000 1.050 157 D CA -0.372 53.667 54.000 0.066 0.000 0.839 157 D CB 1.249 42.066 40.800 0.029 0.000 1.283 157 D HN 0.340 nan 8.370 nan 0.000 0.477 158 T N 1.554 116.127 114.554 0.031 0.000 2.708 158 T HA 0.125 4.475 4.350 -0.001 0.000 0.257 158 T C 0.922 175.629 174.700 0.011 0.000 1.002 158 T CA 0.081 62.187 62.100 0.011 0.000 1.269 158 T CB -0.263 68.594 68.868 -0.017 0.000 0.966 158 T HN 0.385 nan 8.240 nan 0.000 0.534 159 T N 1.665 116.246 114.554 0.046 0.000 3.361 159 T HA 0.124 4.474 4.350 -0.001 0.000 0.241 159 T C 1.621 176.346 174.700 0.042 0.000 0.998 159 T CA -0.372 61.750 62.100 0.036 0.000 1.215 159 T CB 0.186 69.070 68.868 0.026 0.000 1.196 159 T HN 0.529 nan 8.240 nan 0.000 0.376 160 E N 2.241 122.465 120.200 0.041 0.000 2.122 160 E HA 0.022 4.372 4.350 -0.001 0.000 0.190 160 E C 0.788 177.420 176.600 0.054 0.000 0.977 160 E CA 0.456 56.881 56.400 0.041 0.000 0.820 160 E CB -0.126 29.593 29.700 0.032 0.000 0.770 160 E HN 0.652 nan 8.360 nan 0.000 0.462 161 N N -0.084 118.658 118.700 0.070 0.000 2.420 161 N HA 0.145 4.884 4.740 -0.001 0.000 0.249 161 N C 0.524 176.126 175.510 0.153 0.000 1.033 161 N CA -0.266 52.845 53.050 0.102 0.000 0.944 161 N CB 1.411 39.951 38.487 0.088 0.000 1.113 161 N HN -0.023 nan 8.380 nan 0.000 0.502 162 G N 1.754 110.639 108.800 0.143 0.000 3.189 162 G HA2 0.506 4.466 3.960 -0.001 0.000 0.225 162 G HA3 0.506 4.466 3.960 -0.001 0.000 0.225 162 G C 0.498 175.563 174.900 0.275 0.000 1.159 162 G CA 0.079 45.288 45.100 0.181 0.000 0.763 162 G HN 0.979 nan 8.290 nan 0.000 0.549 163 G N -0.725 108.233 108.800 0.262 0.000 2.369 163 G HA2 0.381 4.340 3.960 -0.001 0.000 0.293 163 G HA3 0.381 4.340 3.960 -0.001 0.000 0.293 163 G C -1.842 173.201 174.900 0.239 0.000 1.301 163 G CA -0.387 44.889 45.100 0.294 0.000 0.913 163 G HN 0.389 nan 8.290 nan 0.000 0.540 164 E N -0.750 119.579 120.200 0.215 0.000 2.522 164 E HA 0.540 4.889 4.350 -0.001 0.000 0.315 164 E C -0.624 175.938 176.600 -0.064 0.000 0.917 164 E CA -0.345 56.110 56.400 0.092 0.000 0.796 164 E CB 1.247 31.004 29.700 0.095 0.000 1.323 164 E HN 1.450 nan 8.360 nan 0.000 0.397 165 A N 3.013 125.683 122.820 -0.251 0.000 2.301 165 A HA 0.685 5.004 4.320 -0.001 0.000 0.312 165 A C -0.384 176.948 177.584 -0.420 0.000 1.182 165 A CA -0.316 51.327 52.037 -0.658 0.000 0.826 165 A CB 1.524 19.942 19.000 -0.969 0.000 1.134 165 A HN 0.436 nan 8.150 nan 0.000 0.501 166 T N 2.579 116.853 114.554 -0.466 0.000 2.786 166 T HA 0.517 4.867 4.350 -0.001 0.000 0.283 166 T C -0.963 173.576 174.700 -0.268 0.000 0.992 166 T CA 0.126 62.110 62.100 -0.194 0.000 0.954 166 T CB 0.022 68.890 68.868 -0.000 0.000 0.934 166 T HN 0.348 nan 8.240 nan 0.000 0.440 167 F N 1.857 121.883 119.950 0.127 0.000 2.405 167 F HA 0.542 5.069 4.527 -0.001 0.000 0.355 167 F C 1.466 177.440 175.800 0.289 0.000 1.121 167 F CA -0.102 58.026 58.000 0.213 0.000 1.112 167 F CB 1.314 40.404 39.000 0.151 0.000 1.126 167 F HN 0.832 nan 8.300 nan 0.000 0.481 168 G N 1.617 110.691 108.800 0.458 0.000 2.176 168 G HA2 0.070 4.029 3.960 -0.001 0.000 0.253 168 G HA3 0.070 4.029 3.960 -0.001 0.000 0.253 168 G C 0.182 175.227 174.900 0.242 0.000 0.979 168 G CA -0.220 45.093 45.100 0.355 0.000 0.641 168 G HN 1.382 nan 8.290 nan 0.000 0.530 169 G N -0.872 108.048 108.800 0.199 0.000 2.490 169 G HA2 0.730 4.690 3.960 -0.001 0.000 0.308 169 G HA3 0.730 4.690 3.960 -0.001 0.000 0.308 169 G C -0.938 174.047 174.900 0.143 0.000 1.286 169 G CA -0.102 45.087 45.100 0.150 0.000 0.825 169 G HN 1.411 nan 8.290 nan 0.000 0.479 170 I N -2.138 118.530 120.570 0.164 0.000 2.934 170 I HA 0.741 4.911 4.170 -0.001 0.000 0.306 170 I C -1.878 174.376 176.117 0.228 0.000 1.110 170 I CA -0.925 60.518 61.300 0.238 0.000 1.019 170 I CB 2.701 40.880 38.000 0.298 0.000 1.227 170 I HN 0.361 nan 8.210 nan 0.000 0.434 171 D N 3.428 123.987 120.400 0.265 0.000 2.373 171 D HA 0.210 4.850 4.640 -0.001 0.000 0.227 171 D C 0.473 176.766 176.300 -0.012 0.000 1.091 171 D CA -0.031 54.018 54.000 0.081 0.000 0.840 171 D CB 1.490 42.304 40.800 0.025 0.000 1.060 171 D HN 0.648 nan 8.370 nan 0.000 0.502 172 E N 1.199 121.350 120.200 -0.082 0.000 2.418 172 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 172 E C 1.408 177.665 176.600 -0.572 0.000 1.026 172 E CA 0.401 56.568 56.400 -0.388 0.000 0.862 172 E CB 0.295 29.841 29.700 -0.257 0.000 0.799 172 E HN 0.480 nan 8.360 nan 0.000 0.518 173 S N 0.090 115.576 115.700 -0.357 0.000 2.603 173 S HA 0.056 4.525 4.470 -0.001 0.000 0.220 173 S C 1.478 175.846 174.600 -0.385 0.000 0.967 173 S CA 0.182 58.181 58.200 -0.336 0.000 0.920 173 S CB 0.239 63.300 63.200 -0.232 0.000 0.773 173 S HN -0.040 nan 8.310 nan 0.000 0.529 174 K N 0.884 121.011 120.400 -0.455 0.000 2.358 174 K HA 0.350 4.670 4.320 -0.001 0.000 0.197 174 K C -0.080 176.343 176.600 -0.295 0.000 1.025 174 K CA -0.033 55.961 56.287 -0.488 0.000 1.104 174 K CB 0.008 32.154 32.500 -0.590 0.000 0.855 174 K HN 0.695 nan 8.250 nan 0.000 0.531 175 F N -1.850 117.859 119.950 -0.402 0.000 2.715 175 F HA 0.633 5.160 4.527 -0.001 0.000 0.318 175 F C -0.975 174.739 175.800 -0.144 0.000 1.141 175 F CA -1.377 56.480 58.000 -0.239 0.000 0.950 175 F CB 1.303 40.158 39.000 -0.242 0.000 1.374 175 F HN -0.417 nan 8.300 nan 0.000 0.477 176 K N 1.042 121.516 120.400 0.125 0.000 2.464 176 K HA 0.593 4.912 4.320 -0.001 0.000 0.253 176 K C -0.222 176.472 176.600 0.156 0.000 0.933 176 K CA -0.102 56.197 56.287 0.021 0.000 0.801 176 K CB 1.924 34.422 32.500 -0.003 0.000 1.271 176 K HN 1.487 nan 8.250 nan 0.000 0.430 177 G N 2.569 111.435 108.800 0.109 0.000 2.681 177 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.220 177 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.220 177 G C -1.121 173.890 174.900 0.185 0.000 1.353 177 G CA -0.607 44.569 45.100 0.127 0.000 0.872 177 G HN 0.608 nan 8.290 nan 0.000 0.557 178 D N -0.041 120.434 120.400 0.124 0.000 2.313 178 D HA 0.515 5.154 4.640 -0.001 0.000 0.247 178 D C 0.875 177.198 176.300 0.039 0.000 1.094 178 D CA 0.090 54.152 54.000 0.104 0.000 0.925 178 D CB 0.952 41.798 40.800 0.076 0.000 1.188 178 D HN 0.515 nan 8.370 nan 0.000 0.430 179 I N 1.097 121.647 120.570 -0.032 0.000 2.365 179 I HA 0.116 4.286 4.170 -0.001 0.000 0.291 179 I C 0.466 176.345 176.117 -0.397 0.000 1.004 179 I CA -0.178 60.956 61.300 -0.278 0.000 1.311 179 I CB 1.100 38.864 38.000 -0.393 0.000 1.401 179 I HN -0.005 nan 8.210 nan 0.000 0.491 180 T N 4.912 119.170 114.554 -0.495 0.000 2.771 180 T HA 0.287 4.636 4.350 -0.001 0.000 0.281 180 T C -0.797 173.457 174.700 -0.744 0.000 0.982 180 T CA -0.365 61.439 62.100 -0.493 0.000 0.978 180 T CB 0.373 69.054 68.868 -0.310 0.000 0.930 180 T HN 0.294 nan 8.240 nan 0.000 0.447 181 W N 3.703 124.907 121.300 -0.160 0.000 2.335 181 W HA 0.543 5.203 4.660 -0.001 0.000 0.306 181 W C -0.374 176.092 176.519 -0.087 0.000 1.216 181 W CA -0.797 56.482 57.345 -0.111 0.000 1.237 181 W CB 0.306 29.734 29.460 -0.054 0.000 1.243 181 W HN 0.342 nan 8.180 nan 0.000 0.493 182 L N 7.174 128.463 121.223 0.110 0.000 2.319 182 L HA 0.446 4.786 4.340 -0.001 0.000 0.281 182 L C -2.006 174.946 176.870 0.137 0.000 1.005 182 L CA -2.228 52.667 54.840 0.092 0.000 0.828 182 L CB 1.518 43.557 42.059 -0.034 0.000 1.227 182 L HN 0.077 nan 8.230 nan 0.000 0.415 183 P HA 0.125 nan 4.420 nan 0.000 0.279 183 P C -0.305 177.055 177.300 0.099 0.000 1.239 183 P CA -0.324 62.855 63.100 0.132 0.000 0.789 183 P CB 1.281 33.048 31.700 0.112 0.000 0.933 184 V N 4.329 124.310 119.914 0.110 0.000 2.673 184 V HA -0.005 4.114 4.120 -0.001 0.000 0.303 184 V C 2.181 178.273 176.094 -0.005 0.000 1.046 184 V CA 0.494 62.828 62.300 0.057 0.000 1.126 184 V CB 0.189 32.039 31.823 0.045 0.000 0.934 184 V HN 0.672 nan 8.190 nan 0.000 0.487 185 R N 3.906 124.391 120.500 -0.025 0.000 2.146 185 R HA 0.200 4.540 4.340 -0.001 0.000 0.206 185 R C 0.996 177.255 176.300 -0.069 0.000 1.049 185 R CA 0.239 56.325 56.100 -0.023 0.000 1.029 185 R CB 0.331 30.636 30.300 0.007 0.000 0.949 185 R HN 0.687 nan 8.270 nan 0.000 0.471 186 R N 0.815 121.245 120.500 -0.117 0.000 2.574 186 R HA 0.221 4.560 4.340 -0.001 0.000 0.288 186 R C -1.383 174.723 176.300 -0.324 0.000 1.004 186 R CA -0.597 55.403 56.100 -0.166 0.000 0.895 186 R CB 1.596 31.832 30.300 -0.106 0.000 1.191 186 R HN -0.080 nan 8.270 nan 0.000 0.444 187 K N 3.152 123.281 120.400 -0.452 0.000 2.187 187 K HA 0.288 4.607 4.320 -0.001 0.000 0.242 187 K C -0.165 176.020 176.600 -0.692 0.000 1.179 187 K CA 0.103 55.852 56.287 -0.897 0.000 1.097 187 K CB 1.241 33.209 32.500 -0.886 0.000 1.634 187 K HN 0.660 nan 8.250 nan 0.000 0.335 188 A N 1.949 124.436 122.820 -0.554 0.000 1.808 188 A HA 0.219 4.538 4.320 -0.001 0.000 0.190 188 A C -0.376 176.994 177.584 -0.356 0.000 1.822 188 A CA -0.035 51.753 52.037 -0.415 0.000 1.090 188 A CB 0.009 18.730 19.000 -0.465 0.000 1.004 188 A HN 0.340 nan 8.150 nan 0.000 0.602 189 Y N -1.687 118.557 120.300 -0.094 0.000 2.496 189 Y HA 0.456 5.005 4.550 -0.001 0.000 0.325 189 Y C -0.453 175.441 175.900 -0.009 0.000 1.271 189 Y CA -0.881 57.222 58.100 0.004 0.000 1.368 189 Y CB 0.292 38.737 38.460 -0.024 0.000 1.415 189 Y HN 0.391 nan 8.280 nan 0.000 0.527 190 W N 1.764 123.253 121.300 0.315 0.000 1.864 190 W HA 0.275 4.934 4.660 -0.001 0.000 0.425 190 W C -0.030 176.520 176.519 0.052 0.000 0.791 190 W CA -0.401 57.090 57.345 0.244 0.000 1.650 190 W CB -0.086 29.557 29.460 0.305 0.000 1.791 190 W HN 0.320 nan 8.180 nan 0.000 0.266 191 E N 2.451 122.729 120.200 0.131 0.000 2.167 191 E HA 0.332 4.682 4.350 -0.001 0.000 0.284 191 E C -0.130 176.446 176.600 -0.041 0.000 1.016 191 E CA -0.461 55.942 56.400 0.006 0.000 0.817 191 E CB 0.981 30.688 29.700 0.013 0.000 1.080 191 E HN 0.231 nan 8.360 nan 0.000 0.397 192 V N 1.482 121.313 119.914 -0.138 0.000 3.193 192 V HA 0.526 4.646 4.120 -0.001 0.000 0.320 192 V C -0.301 175.785 176.094 -0.013 0.000 1.112 192 V CA -1.044 61.186 62.300 -0.117 0.000 1.026 192 V CB 1.459 33.132 31.823 -0.250 0.000 1.128 192 V HN 0.613 nan 8.190 nan 0.000 0.452 193 K N 1.575 122.031 120.400 0.094 0.000 2.312 193 K HA 0.370 4.689 4.320 -0.001 0.000 0.287 193 K C -1.264 175.561 176.600 0.374 0.000 1.062 193 K CA -0.315 56.089 56.287 0.194 0.000 0.934 193 K CB 0.652 33.259 32.500 0.178 0.000 1.027 193 K HN 0.623 nan 8.250 nan 0.000 0.478 194 F N 4.122 124.202 119.950 0.217 0.000 2.313 194 F HA 0.172 4.698 4.527 -0.001 0.000 0.369 194 F C 0.665 176.561 175.800 0.161 0.000 1.109 194 F CA -0.779 57.398 58.000 0.294 0.000 1.132 194 F CB 0.451 39.617 39.000 0.277 0.000 1.291 194 F HN 0.644 nan 8.300 nan 0.000 0.496 195 E N 2.808 123.102 120.200 0.156 0.000 2.216 195 E HA 0.264 4.614 4.350 -0.001 0.000 0.192 195 E C 0.743 177.203 176.600 -0.232 0.000 0.973 195 E CA 0.276 56.655 56.400 -0.034 0.000 0.851 195 E CB 0.498 30.247 29.700 0.082 0.000 0.804 195 E HN 0.668 nan 8.360 nan 0.000 0.477 196 G N 0.809 109.442 108.800 -0.277 0.000 2.703 196 G HA2 0.561 4.521 3.960 -0.001 0.000 0.294 196 G HA3 0.561 4.521 3.960 -0.001 0.000 0.294 196 G C -1.917 172.684 174.900 -0.498 0.000 1.451 196 G CA -0.613 44.201 45.100 -0.478 0.000 0.869 196 G HN 0.049 nan 8.290 nan 0.000 0.516 197 I N 0.723 120.788 120.570 -0.840 0.000 2.610 197 I HA 0.777 4.947 4.170 -0.001 0.000 0.289 197 I C -0.107 175.601 176.117 -0.682 0.000 1.163 197 I CA -0.092 60.853 61.300 -0.592 0.000 1.044 197 I CB 1.946 39.715 38.000 -0.385 0.000 1.251 197 I HN 1.059 nan 8.210 nan 0.000 0.424 198 G N 6.342 114.944 108.800 -0.330 0.000 2.623 198 G HA2 0.695 4.654 3.960 -0.001 0.000 0.290 198 G HA3 0.695 4.654 3.960 -0.001 0.000 0.290 198 G C -2.385 172.485 174.900 -0.050 0.000 1.437 198 G CA -0.683 44.351 45.100 -0.110 0.000 0.798 198 G HN 0.917 nan 8.290 nan 0.000 0.488 199 L N -0.020 121.182 121.223 -0.035 0.000 2.592 199 L HA 0.651 4.991 4.340 -0.001 0.000 0.258 199 L C 0.757 177.618 176.870 -0.015 0.000 0.926 199 L CA 0.995 55.809 54.840 -0.042 0.000 0.885 199 L CB 1.634 43.611 42.059 -0.137 0.000 1.380 199 L HN 2.382 nan 8.230 nan 0.000 0.415 200 G N 3.362 112.166 108.800 0.006 0.000 2.543 200 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.286 200 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.286 200 G C 0.308 175.210 174.900 0.004 0.000 1.153 200 G CA 0.677 45.781 45.100 0.005 0.000 0.968 200 G HN 0.775 nan 8.290 nan 0.000 0.544 201 D N 2.604 123.004 120.400 -0.001 0.000 2.354 201 D HA 0.262 4.902 4.640 -0.001 0.000 0.209 201 D C 0.775 177.077 176.300 0.003 0.000 1.015 201 D CA 1.111 55.109 54.000 -0.002 0.000 0.867 201 D CB 0.230 41.026 40.800 -0.006 0.000 0.933 201 D HN 0.660 nan 8.370 nan 0.000 0.520 202 E N -0.362 119.841 120.200 0.006 0.000 2.290 202 E HA 0.292 4.641 4.350 -0.001 0.000 0.274 202 E C -1.384 175.239 176.600 0.038 0.000 0.889 202 E CA -0.870 55.536 56.400 0.010 0.000 0.760 202 E CB 2.258 31.944 29.700 -0.025 0.000 1.206 202 E HN -0.058 nan 8.360 nan 0.000 0.419 203 Y N 1.577 121.821 120.300 -0.094 0.000 2.350 203 Y HA 0.572 5.122 4.550 -0.001 0.000 0.338 203 Y C -1.114 174.708 175.900 -0.130 0.000 0.961 203 Y CA -0.771 57.259 58.100 -0.116 0.000 1.100 203 Y CB 1.499 39.898 38.460 -0.102 0.000 1.179 203 Y HN 0.706 nan 8.280 nan 0.000 0.454 204 A N 5.614 128.074 122.820 -0.599 0.000 2.274 204 A HA 0.450 4.769 4.320 -0.001 0.000 0.309 204 A C -0.654 176.576 177.584 -0.589 0.000 1.226 204 A CA -0.648 51.107 52.037 -0.470 0.000 0.853 204 A CB 0.222 18.980 19.000 -0.404 0.000 1.146 204 A HN 0.844 nan 8.150 nan 0.000 0.518 205 E N 1.994 122.009 120.200 -0.308 0.000 2.200 205 E HA 0.489 4.838 4.350 -0.001 0.000 0.283 205 E C -0.904 175.514 176.600 -0.303 0.000 1.015 205 E CA -0.122 56.142 56.400 -0.227 0.000 0.819 205 E CB 1.178 30.844 29.700 -0.057 0.000 1.081 205 E HN 0.617 nan 8.360 nan 0.000 0.397 206 L N 2.113 123.107 121.223 -0.381 0.000 2.322 206 L HA 0.528 4.868 4.340 -0.001 0.000 0.269 206 L C 0.070 176.800 176.870 -0.234 0.000 1.012 206 L CA -0.853 53.687 54.840 -0.499 0.000 0.815 206 L CB 1.497 42.969 42.059 -0.979 0.000 1.295 206 L HN 0.402 nan 8.230 nan 0.000 0.438 207 E N 0.123 120.271 120.200 -0.086 0.000 2.272 207 E HA 0.321 4.670 4.350 -0.001 0.000 0.269 207 E C -0.784 175.965 176.600 0.248 0.000 0.877 207 E CA -0.571 55.873 56.400 0.074 0.000 0.755 207 E CB 1.969 31.695 29.700 0.044 0.000 1.192 207 E HN 0.642 nan 8.360 nan 0.000 0.422 208 S N 1.176 116.977 115.700 0.169 0.000 3.706 208 S HA -0.186 4.283 4.470 -0.001 0.000 0.363 208 S C -0.613 174.061 174.600 0.124 0.000 0.999 208 S CA 0.835 59.111 58.200 0.127 0.000 1.143 208 S CB -1.373 61.865 63.200 0.063 0.000 0.902 208 S HN 0.482 nan 8.310 nan 0.000 0.476 209 H N -0.446 118.656 119.070 0.054 0.000 2.572 209 H HA 0.734 5.289 4.556 -0.001 0.000 0.359 209 H C 0.637 176.073 175.328 0.180 0.000 1.134 209 H CA 0.512 56.624 56.048 0.108 0.000 1.187 209 H CB 1.678 31.477 29.762 0.061 0.000 1.597 209 H HN 0.362 nan 8.280 nan 0.000 0.524 213 A N 3.112 125.734 122.820 -0.330 0.000 2.294 213 A HA 0.596 4.916 4.320 -0.001 0.000 0.316 213 A C 0.025 177.463 177.584 -0.242 0.000 1.359 213 A CA -0.406 51.471 52.037 -0.267 0.000 0.956 213 A CB -0.307 18.435 19.000 -0.430 0.000 1.155 213 A HN 0.839 nan 8.150 nan 0.000 0.544 214 I N 3.026 123.487 120.570 -0.181 0.000 2.471 214 I HA 0.117 4.287 4.170 -0.001 0.000 0.294 214 I C -0.049 176.061 176.117 -0.012 0.000 1.123 214 I CA 0.183 61.381 61.300 -0.170 0.000 1.336 214 I CB -0.316 37.560 38.000 -0.207 0.000 1.430 214 I HN 0.480 nan 8.210 nan 0.000 0.533 215 D N 4.714 125.059 120.400 -0.091 0.000 2.471 215 D HA 0.204 4.843 4.640 -0.001 0.000 0.245 215 D C 1.152 177.364 176.300 -0.147 0.000 1.116 215 D CA -0.314 53.637 54.000 -0.082 0.000 0.853 215 D CB 1.519 42.279 40.800 -0.067 0.000 1.123 215 D HN 0.590 nan 8.370 nan 0.000 0.540 216 T N -0.153 114.237 114.554 -0.273 0.000 3.085 216 T HA 0.087 4.436 4.350 -0.001 0.000 0.263 216 T C 1.573 176.154 174.700 -0.198 0.000 1.127 216 T CA 0.451 62.329 62.100 -0.371 0.000 1.103 216 T CB 0.137 68.499 68.868 -0.842 0.000 0.921 216 T HN 0.312 nan 8.240 nan 0.000 0.510 217 G N 0.903 109.628 108.800 -0.124 0.000 3.233 217 G HA2 0.333 4.293 3.960 -0.001 0.000 0.227 217 G HA3 0.333 4.293 3.960 -0.001 0.000 0.227 217 G C 0.033 174.927 174.900 -0.009 0.000 1.175 217 G CA -0.232 44.831 45.100 -0.062 0.000 0.781 217 G HN 0.522 nan 8.290 nan 0.000 0.542 218 T N -0.159 114.399 114.554 0.007 0.000 2.841 218 T HA 0.345 4.694 4.350 -0.001 0.000 0.285 218 T C 1.242 175.980 174.700 0.063 0.000 0.991 218 T CA -0.280 61.846 62.100 0.043 0.000 0.966 218 T CB 1.899 70.790 68.868 0.039 0.000 0.962 218 T HN 0.079 nan 8.240 nan 0.000 0.438 219 S N 2.661 118.418 115.700 0.095 0.000 2.406 219 S HA 0.091 4.560 4.470 -0.001 0.000 0.228 219 S C 0.940 175.603 174.600 0.106 0.000 1.020 219 S CA 0.426 58.698 58.200 0.119 0.000 0.965 219 S CB -0.288 62.988 63.200 0.126 0.000 0.798 219 S HN 0.532 nan 8.310 nan 0.000 0.488 220 L N -0.010 121.268 121.223 0.092 0.000 2.693 220 L HA 0.609 4.949 4.340 -0.001 0.000 0.253 220 L C -0.489 176.432 176.870 0.085 0.000 1.155 220 L CA -1.111 53.786 54.840 0.096 0.000 1.026 220 L CB 0.536 42.650 42.059 0.092 0.000 1.817 220 L HN 0.102 nan 8.230 nan 0.000 0.556 221 I N 0.027 120.654 120.570 0.095 0.000 2.447 221 I HA 0.274 4.443 4.170 -0.001 0.000 0.287 221 I C -0.444 175.721 176.117 0.080 0.000 1.023 221 I CA -0.300 61.053 61.300 0.088 0.000 1.083 221 I CB 1.953 40.040 38.000 0.146 0.000 1.245 221 I HN 0.491 nan 8.210 nan 0.000 0.434 222 T N 5.859 120.455 114.554 0.070 0.000 2.823 222 T HA 0.840 5.190 4.350 -0.001 0.000 0.279 222 T C -0.728 174.036 174.700 0.108 0.000 0.998 222 T CA -0.522 61.630 62.100 0.087 0.000 0.994 222 T CB 1.090 70.023 68.868 0.109 0.000 0.960 222 T HN 0.405 nan 8.240 nan 0.000 0.448 223 L N 3.108 124.397 121.223 0.111 0.000 2.350 223 L HA 0.594 4.934 4.340 -0.001 0.000 0.260 223 L C -2.559 174.396 176.870 0.141 0.000 1.015 223 L CA -3.110 51.824 54.840 0.156 0.000 0.821 223 L CB 2.334 44.489 42.059 0.160 0.000 1.370 223 L HN 0.394 nan 8.230 nan 0.000 0.416 224 P HA -0.078 nan 4.420 nan 0.000 0.263 224 P C 0.579 177.928 177.300 0.083 0.000 1.175 224 P CA 0.312 63.495 63.100 0.138 0.000 0.761 224 P CB 0.707 32.512 31.700 0.176 0.000 0.794 225 S N 2.785 118.518 115.700 0.055 0.000 2.380 225 S HA -0.200 4.270 4.470 -0.001 0.000 0.229 225 S C 2.153 176.767 174.600 0.023 0.000 1.043 225 S CA 1.743 59.964 58.200 0.035 0.000 1.038 225 S CB -1.641 61.578 63.200 0.033 0.000 0.872 225 S HN 0.534 nan 8.310 nan 0.000 0.456 226 G N 1.699 110.515 108.800 0.026 0.000 2.402 226 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.216 226 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.216 226 G C 1.507 176.398 174.900 -0.015 0.000 1.162 226 G CA 0.885 45.990 45.100 0.008 0.000 0.777 226 G HN 0.539 nan 8.290 nan 0.000 0.539 227 L N 0.564 121.781 121.223 -0.010 0.000 2.201 227 L HA 0.012 4.352 4.340 -0.001 0.000 0.212 227 L C 3.241 180.072 176.870 -0.065 0.000 1.105 227 L CA 0.855 55.666 54.840 -0.048 0.000 0.775 227 L CB -0.271 41.772 42.059 -0.027 0.000 0.913 227 L HN 0.316 nan 8.230 nan 0.000 0.440 228 A N -0.353 122.436 122.820 -0.051 0.000 2.021 228 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 228 A C 2.148 179.629 177.584 -0.171 0.000 1.163 228 A CA 0.793 52.763 52.037 -0.112 0.000 0.676 228 A CB -0.175 18.766 19.000 -0.097 0.000 0.818 228 A HN 0.358 nan 8.150 nan 0.000 0.453 229 E N -0.676 119.464 120.200 -0.100 0.000 2.072 229 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 229 E C 2.007 178.567 176.600 -0.067 0.000 0.985 229 E CA 1.354 57.716 56.400 -0.064 0.000 0.801 229 E CB -0.237 29.468 29.700 0.007 0.000 0.750 229 E HN 0.736 nan 8.360 nan 0.000 0.452 230 M N 0.568 120.125 119.600 -0.071 0.000 2.065 230 M HA -0.219 4.261 4.480 -0.001 0.000 0.259 230 M C 2.125 178.366 176.300 -0.098 0.000 1.071 230 M CA 1.756 57.011 55.300 -0.074 0.000 1.109 230 M CB -0.126 32.424 32.600 -0.083 0.000 1.313 230 M HN 0.076 nan 8.290 nan 0.000 0.408 231 I N 0.780 121.268 120.570 -0.136 0.000 2.226 231 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 231 I C 1.825 177.848 176.117 -0.156 0.000 1.100 231 I CA 1.821 63.019 61.300 -0.169 0.000 1.374 231 I CB -0.526 37.341 38.000 -0.221 0.000 1.057 231 I HN 0.479 nan 8.210 nan 0.000 0.413 232 N N 0.252 118.847 118.700 -0.174 0.000 2.244 232 N HA -0.132 4.608 4.740 -0.001 0.000 0.183 232 N C 1.936 177.418 175.510 -0.047 0.000 1.016 232 N CA 1.015 53.974 53.050 -0.153 0.000 0.866 232 N CB -0.157 38.116 38.487 -0.357 0.000 0.980 232 N HN 0.345 nan 8.380 nan 0.000 0.430 233 A N 1.446 124.244 122.820 -0.037 0.000 1.877 233 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 233 A C 1.955 179.534 177.584 -0.010 0.000 1.186 233 A CA 1.389 53.425 52.037 -0.001 0.000 0.620 233 A CB -0.457 18.539 19.000 -0.007 0.000 0.822 233 A HN 0.270 nan 8.150 nan 0.000 0.443 234 E N -0.408 119.772 120.200 -0.034 0.000 2.204 234 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 234 E C 1.692 178.282 176.600 -0.017 0.000 0.989 234 E CA 1.238 57.620 56.400 -0.030 0.000 0.824 234 E CB -0.242 29.426 29.700 -0.053 0.000 0.756 234 E HN 0.910 nan 8.360 nan 0.000 0.477 235 I N -3.959 116.602 120.570 -0.015 0.000 3.883 235 I HA 0.340 4.510 4.170 -0.001 0.000 0.326 235 I C 1.115 177.251 176.117 0.032 0.000 1.283 235 I CA 0.533 61.847 61.300 0.024 0.000 1.161 235 I CB 0.310 38.349 38.000 0.065 0.000 1.012 235 I HN 0.078 nan 8.210 nan 0.000 0.421 236 G N 1.810 110.624 108.800 0.023 0.000 2.143 236 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.249 236 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.249 236 G C 0.406 175.333 174.900 0.044 0.000 0.981 236 G CA 0.032 45.149 45.100 0.028 0.000 0.665 236 G HN 0.926 nan 8.290 nan 0.000 0.528 237 A N -0.208 122.652 122.820 0.067 0.000 2.404 237 A HA 0.689 5.008 4.320 -0.001 0.000 0.273 237 A C 0.398 178.102 177.584 0.200 0.000 1.144 237 A CA 0.515 52.624 52.037 0.120 0.000 0.806 237 A CB 0.450 19.530 19.000 0.133 0.000 1.080 237 A HN 0.319 nan 8.150 nan 0.000 0.509 238 K N 1.285 121.759 120.400 0.123 0.000 2.156 238 K HA 0.314 4.633 4.320 -0.001 0.000 0.254 238 K C 0.038 176.602 176.600 -0.061 0.000 0.950 238 K CA -0.510 55.824 56.287 0.078 0.000 0.849 238 K CB 1.451 33.959 32.500 0.014 0.000 1.100 238 K HN 0.598 nan 8.250 nan 0.000 0.434 239 K N 2.035 122.274 120.400 -0.269 0.000 2.079 239 K HA 0.069 4.388 4.320 -0.001 0.000 0.255 239 K C 0.188 176.651 176.600 -0.228 0.000 1.114 239 K CA -0.066 55.904 56.287 -0.528 0.000 1.056 239 K CB -0.447 31.633 32.500 -0.701 0.000 1.176 239 K HN 0.819 nan 8.250 nan 0.000 0.353 240 G N 2.824 111.520 108.800 -0.174 0.000 2.661 240 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.272 240 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.272 240 G C 1.053 175.959 174.900 0.010 0.000 1.296 240 G CA -0.367 44.666 45.100 -0.112 0.000 0.998 240 G HN 0.835 nan 8.290 nan 0.000 0.553 241 W N -1.500 119.773 121.300 -0.045 0.000 2.274 241 W HA -0.158 4.501 4.660 -0.001 0.000 0.314 241 W C 1.369 177.862 176.519 -0.044 0.000 1.254 241 W CA 1.485 58.807 57.345 -0.037 0.000 1.265 241 W CB -1.541 27.906 29.460 -0.022 0.000 1.141 241 W HN 0.331 nan 8.180 nan 0.000 0.505 242 T N -0.199 114.490 114.554 0.225 0.000 3.214 242 T HA 0.418 4.768 4.350 -0.001 0.000 0.264 242 T C 1.525 176.244 174.700 0.031 0.000 1.012 242 T CA 0.551 62.726 62.100 0.124 0.000 0.901 242 T CB -0.025 68.931 68.868 0.147 0.000 1.070 242 T HN 0.436 nan 8.240 nan 0.000 0.561 243 G N 1.564 110.344 108.800 -0.033 0.000 2.320 243 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 243 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 243 G C 0.180 175.014 174.900 -0.111 0.000 1.033 243 G CA 0.133 45.184 45.100 -0.083 0.000 0.620 243 G HN 0.549 nan 8.290 nan 0.000 0.517 244 Q N -0.151 119.620 119.800 -0.048 0.000 2.299 244 Q HA 0.629 4.968 4.340 -0.001 0.000 0.246 244 Q C -0.709 175.270 176.000 -0.034 0.000 0.935 244 Q CA -0.602 55.214 55.803 0.021 0.000 0.887 244 Q CB 0.349 29.115 28.738 0.045 0.000 1.223 244 Q HN 0.339 nan 8.270 nan 0.000 0.439 245 Y N 1.615 121.917 120.300 0.004 0.000 2.425 245 Y HA 0.257 4.806 4.550 -0.001 0.000 0.347 245 Y C 0.260 176.145 175.900 -0.025 0.000 0.976 245 Y CA -0.287 57.809 58.100 -0.006 0.000 1.190 245 Y CB 0.821 39.285 38.460 0.006 0.000 1.136 245 Y HN 0.534 nan 8.280 nan 0.000 0.517 246 T N 3.093 117.673 114.554 0.043 0.000 2.925 246 T HA 0.848 5.198 4.350 -0.001 0.000 0.285 246 T C -0.530 174.163 174.700 -0.011 0.000 1.021 246 T CA -0.890 61.197 62.100 -0.022 0.000 1.042 246 T CB 1.425 70.207 68.868 -0.143 0.000 1.037 246 T HN 0.566 nan 8.240 nan 0.000 0.481 247 L N -1.296 119.910 121.223 -0.028 0.000 2.359 247 L HA 0.823 5.162 4.340 -0.001 0.000 0.256 247 L C -1.111 175.729 176.870 -0.050 0.000 1.026 247 L CA -1.340 53.486 54.840 -0.024 0.000 0.828 247 L CB 1.644 43.705 42.059 0.002 0.000 1.406 247 L HN 0.524 nan 8.230 nan 0.000 0.413 248 D N 0.202 120.576 120.400 -0.042 0.000 2.371 248 D HA 0.188 4.827 4.640 -0.001 0.000 0.256 248 D C 0.777 177.049 176.300 -0.047 0.000 1.193 248 D CA -0.163 53.810 54.000 -0.045 0.000 0.881 248 D CB 1.443 42.223 40.800 -0.033 0.000 1.143 248 D HN 0.693 nan 8.370 nan 0.000 0.473 249 c N 3.232 121.804 118.600 -0.047 0.000 2.409 249 c HA -0.128 4.441 4.570 -0.001 0.000 0.284 249 c C 1.689 175.757 174.090 -0.038 0.000 1.354 249 c CA 0.703 57.004 56.329 -0.047 0.000 1.787 249 c CB -1.535 40.961 42.510 -0.025 0.000 1.900 249 c HN 0.712 nan 8.230 nan 0.000 0.520 250 N N 0.156 118.842 118.700 -0.024 0.000 2.398 250 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 250 N C 1.335 176.834 175.510 -0.018 0.000 1.122 250 N CA 1.010 54.054 53.050 -0.009 0.000 0.866 250 N CB -0.112 38.376 38.487 0.002 0.000 0.970 250 N HN 0.658 nan 8.380 nan 0.000 0.462 251 T N -2.100 112.433 114.554 -0.036 0.000 3.129 251 T HA 0.160 4.509 4.350 -0.001 0.000 0.251 251 T C 1.605 176.267 174.700 -0.064 0.000 1.117 251 T CA -0.027 62.053 62.100 -0.033 0.000 1.034 251 T CB 0.100 68.953 68.868 -0.024 0.000 0.968 251 T HN 0.078 nan 8.240 nan 0.000 0.526 252 R N 1.392 121.817 120.500 -0.126 0.000 2.120 252 R HA -0.022 4.318 4.340 -0.001 0.000 0.234 252 R C 1.385 177.588 176.300 -0.162 0.000 1.123 252 R CA 1.359 57.300 56.100 -0.265 0.000 0.975 252 R CB -0.236 29.718 30.300 -0.578 0.000 0.866 252 R HN 0.371 nan 8.270 nan 0.000 0.446 253 D N 0.069 120.456 120.400 -0.022 0.000 2.363 253 D HA -0.040 4.599 4.640 -0.001 0.000 0.226 253 D C 0.307 176.627 176.300 0.032 0.000 1.020 253 D CA 0.849 54.886 54.000 0.061 0.000 0.892 253 D CB -0.014 40.843 40.800 0.094 0.000 0.900 253 D HN 0.382 nan 8.370 nan 0.000 0.531 254 N N -0.565 118.138 118.700 0.005 0.000 2.200 254 N HA 0.164 4.904 4.740 -0.001 0.000 0.224 254 N C -0.167 175.353 175.510 0.017 0.000 1.179 254 N CA -0.147 52.911 53.050 0.013 0.000 0.877 254 N CB 1.156 39.650 38.487 0.011 0.000 1.072 254 N HN -0.045 nan 8.380 nan 0.000 0.519 255 L N 1.737 122.964 121.223 0.007 0.000 2.343 255 L HA 0.539 4.879 4.340 -0.001 0.000 0.275 255 L C -1.900 175.023 176.870 0.088 0.000 1.056 255 L CA -1.882 52.990 54.840 0.053 0.000 0.804 255 L CB 0.694 42.799 42.059 0.076 0.000 1.203 255 L HN -0.071 nan 8.230 nan 0.000 0.440 256 P HA 0.208 nan 4.420 nan 0.000 0.279 256 P C -1.204 176.212 177.300 0.193 0.000 1.276 256 P CA -0.605 62.564 63.100 0.114 0.000 0.801 256 P CB 0.734 32.478 31.700 0.073 0.000 1.127 257 D N -0.331 120.168 120.400 0.165 0.000 2.344 257 D HA 0.257 4.897 4.640 -0.001 0.000 0.244 257 D C -0.292 176.122 176.300 0.191 0.000 1.134 257 D CA 0.096 54.231 54.000 0.226 0.000 0.930 257 D CB 0.248 41.147 40.800 0.164 0.000 1.175 257 D HN 0.120 nan 8.370 nan 0.000 0.437 258 L N 1.828 123.194 121.223 0.239 0.000 2.296 258 L HA 0.438 4.778 4.340 -0.001 0.000 0.286 258 L C -0.878 176.051 176.870 0.097 0.000 1.023 258 L CA -0.269 54.590 54.840 0.032 0.000 0.812 258 L CB 0.824 42.823 42.059 -0.100 0.000 1.223 258 L HN 0.276 nan 8.230 nan 0.000 0.421 259 I N 5.459 126.019 120.570 -0.018 0.000 2.362 259 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 259 I C -0.947 175.154 176.117 -0.027 0.000 0.994 259 I CA -0.369 60.987 61.300 0.095 0.000 1.158 259 I CB 1.048 39.122 38.000 0.123 0.000 1.315 259 I HN 0.416 nan 8.210 nan 0.000 0.451 260 F N 4.087 124.074 119.950 0.062 0.000 2.458 260 F HA 0.380 4.907 4.527 -0.001 0.000 0.330 260 F C 0.345 176.064 175.800 -0.136 0.000 1.082 260 F CA -0.792 57.140 58.000 -0.115 0.000 0.995 260 F CB 1.326 40.028 39.000 -0.497 0.000 1.170 260 F HN 0.392 nan 8.300 nan 0.000 0.478 261 N N 1.724 120.460 118.700 0.061 0.000 2.483 261 N HA 0.478 5.217 4.740 -0.001 0.000 0.267 261 N C -2.007 173.632 175.510 0.214 0.000 0.998 261 N CA -0.375 52.752 53.050 0.127 0.000 0.918 261 N CB 0.635 39.233 38.487 0.184 0.000 1.215 261 N HN 0.283 nan 8.380 nan 0.000 0.500 262 F N 2.868 123.092 119.950 0.457 0.000 2.403 262 F HA 0.392 4.919 4.527 -0.001 0.000 0.355 262 F C 0.915 176.932 175.800 0.362 0.000 1.119 262 F CA -1.056 57.153 58.000 0.348 0.000 1.007 262 F CB 0.961 40.082 39.000 0.202 0.000 1.194 262 F HN 0.602 nan 8.300 nan 0.000 0.443 263 N N 1.941 120.910 118.700 0.448 0.000 2.753 263 N HA -0.207 4.532 4.740 -0.001 0.000 0.251 263 N C 0.998 176.680 175.510 0.286 0.000 1.097 263 N CA 1.488 54.750 53.050 0.354 0.000 0.786 263 N CB -0.819 37.904 38.487 0.395 0.000 1.137 263 N HN 1.161 nan 8.380 nan 0.000 0.566 264 G N -3.518 105.399 108.800 0.195 0.000 2.179 264 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 264 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 264 G C -0.323 174.423 174.900 -0.258 0.000 0.990 264 G CA 0.210 45.271 45.100 -0.065 0.000 0.646 264 G HN 0.389 nan 8.290 nan 0.000 0.517 265 Y N 0.784 121.154 120.300 0.116 0.000 2.509 265 Y HA 0.676 5.226 4.550 -0.001 0.000 0.341 265 Y C 0.259 176.069 175.900 -0.149 0.000 1.038 265 Y CA -1.407 56.669 58.100 -0.041 0.000 1.089 265 Y CB 1.220 39.647 38.460 -0.055 0.000 1.241 265 Y HN 0.005 nan 8.280 nan 0.000 0.468 266 N N 1.855 120.421 118.700 -0.223 0.000 2.430 266 N HA 0.406 5.145 4.740 -0.001 0.000 0.292 266 N C -1.663 173.402 175.510 -0.742 0.000 1.051 266 N CA -0.347 52.551 53.050 -0.252 0.000 0.917 266 N CB 1.095 39.515 38.487 -0.111 0.000 1.164 266 N HN 0.404 nan 8.380 nan 0.000 0.484 267 F N 0.069 120.079 119.950 0.101 0.000 2.507 267 F HA 0.347 4.873 4.527 -0.001 0.000 0.328 267 F C 0.476 176.460 175.800 0.306 0.000 1.136 267 F CA -0.642 57.416 58.000 0.096 0.000 0.930 267 F CB 1.772 40.717 39.000 -0.091 0.000 1.166 267 F HN 0.072 nan 8.300 nan 0.000 0.436 268 T N 5.029 119.860 114.554 0.463 0.000 2.829 268 T HA 0.751 5.101 4.350 -0.001 0.000 0.280 268 T C -0.452 174.505 174.700 0.428 0.000 0.999 268 T CA -0.558 61.785 62.100 0.405 0.000 0.983 268 T CB 1.442 70.457 68.868 0.245 0.000 0.968 268 T HN 0.567 nan 8.240 nan 0.000 0.446 269 I N -0.607 120.220 120.570 0.428 0.000 2.689 269 I HA 0.937 5.107 4.170 -0.001 0.000 0.299 269 I C 0.194 176.510 176.117 0.331 0.000 1.059 269 I CA -1.016 60.500 61.300 0.359 0.000 1.055 269 I CB 1.914 40.153 38.000 0.397 0.000 1.243 269 I HN 0.687 nan 8.210 nan 0.000 0.425 270 G N 3.319 112.238 108.800 0.198 0.000 2.557 270 G HA2 0.553 4.512 3.960 -0.001 0.000 0.302 270 G HA3 0.553 4.512 3.960 -0.001 0.000 0.302 270 G C -2.042 172.731 174.900 -0.212 0.000 1.311 270 G CA -1.445 43.719 45.100 0.107 0.000 1.030 270 G HN 0.538 nan 8.290 nan 0.000 0.509 271 P HA -0.074 nan 4.420 nan 0.000 0.222 271 P C 0.580 177.437 177.300 -0.738 0.000 1.147 271 P CA 1.087 63.564 63.100 -1.038 0.000 0.790 271 P CB 0.081 31.406 31.700 -0.625 0.000 0.780 272 Y N -0.234 119.902 120.300 -0.273 0.000 2.511 272 Y HA 0.011 4.561 4.550 -0.001 0.000 0.279 272 Y C 1.957 177.792 175.900 -0.108 0.000 1.157 272 Y CA 0.685 58.691 58.100 -0.157 0.000 1.300 272 Y CB -0.314 38.090 38.460 -0.094 0.000 1.052 272 Y HN -0.036 nan 8.280 nan 0.000 0.529 273 D N -1.339 119.056 120.400 -0.008 0.000 2.338 273 D HA -0.094 4.546 4.640 -0.001 0.000 0.224 273 D C 1.490 177.861 176.300 0.117 0.000 0.967 273 D CA 0.866 54.905 54.000 0.065 0.000 0.896 273 D CB -0.353 40.513 40.800 0.110 0.000 1.028 273 D HN 0.499 nan 8.370 nan 0.000 0.493 274 Y N 1.542 121.905 120.300 0.105 0.000 2.529 274 Y HA 0.244 4.794 4.550 -0.001 0.000 0.290 274 Y C 0.688 176.618 175.900 0.048 0.000 1.177 274 Y CA -0.216 57.944 58.100 0.099 0.000 1.305 274 Y CB -0.606 37.924 38.460 0.116 0.000 1.047 274 Y HN -0.226 nan 8.280 nan 0.000 0.522 275 T N -1.621 112.916 114.554 -0.028 0.000 2.907 275 T HA 0.665 5.014 4.350 -0.001 0.000 0.290 275 T C -1.312 173.390 174.700 0.004 0.000 1.066 275 T CA -0.840 61.255 62.100 -0.008 0.000 1.012 275 T CB 2.228 71.033 68.868 -0.106 0.000 1.184 275 T HN 0.138 nan 8.240 nan 0.000 0.522 276 L N 0.474 121.707 121.223 0.017 0.000 2.401 276 L HA 0.554 4.894 4.340 -0.001 0.000 0.266 276 L C -0.564 176.314 176.870 0.012 0.000 0.991 276 L CA -0.468 54.388 54.840 0.026 0.000 0.818 276 L CB 2.260 44.345 42.059 0.042 0.000 1.321 276 L HN 0.859 nan 8.230 nan 0.000 0.413 277 E N 2.231 122.442 120.200 0.018 0.000 2.134 277 E HA 0.487 4.837 4.350 -0.001 0.000 0.278 277 E C -1.167 175.437 176.600 0.007 0.000 0.959 277 E CA -0.427 55.980 56.400 0.012 0.000 0.783 277 E CB 1.622 31.338 29.700 0.027 0.000 1.095 277 E HN 0.417 nan 8.360 nan 0.000 0.399 278 V N 1.134 121.051 119.914 0.004 0.000 2.327 278 V HA 0.323 4.443 4.120 -0.001 0.000 0.272 278 V C -0.377 175.726 176.094 0.016 0.000 1.019 278 V CA -0.581 61.725 62.300 0.008 0.000 0.814 278 V CB 0.739 32.569 31.823 0.013 0.000 1.040 278 V HN 0.677 nan 8.190 nan 0.000 0.440 279 S N 3.657 119.368 115.700 0.019 0.000 3.797 279 S HA -0.071 4.399 4.470 -0.001 0.000 0.374 279 S C 1.439 176.056 174.600 0.028 0.000 0.970 279 S CA 1.340 59.559 58.200 0.031 0.000 1.177 279 S CB -1.531 61.699 63.200 0.049 0.000 0.891 279 S HN 2.836 nan 8.310 nan 0.000 0.491 280 G N -0.666 108.144 108.800 0.017 0.000 2.143 280 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.249 280 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.249 280 G C -0.082 174.810 174.900 -0.014 0.000 0.981 280 G CA 0.251 45.356 45.100 0.010 0.000 0.665 280 G HN 1.738 nan 8.290 nan 0.000 0.528 281 S N -1.436 114.249 115.700 -0.025 0.000 2.541 281 S HA 0.659 5.128 4.470 -0.001 0.000 0.280 281 S C -0.406 174.165 174.600 -0.048 0.000 1.112 281 S CA -0.647 57.515 58.200 -0.063 0.000 0.925 281 S CB 2.392 65.519 63.200 -0.121 0.000 1.067 281 S HN 0.677 nan 8.310 nan 0.000 0.479 282 c N 3.117 121.681 118.600 -0.060 0.000 2.264 282 c HA 0.707 5.277 4.570 -0.001 0.000 0.324 282 c C 0.415 174.487 174.090 -0.031 0.000 1.267 282 c CA -0.773 55.531 56.329 -0.042 0.000 1.618 282 c CB -1.458 41.021 42.510 -0.052 0.000 2.278 282 c HN 0.870 nan 8.230 nan 0.000 0.499 283 I N 0.925 121.493 120.570 -0.002 0.000 2.693 283 I HA 0.690 4.860 4.170 -0.001 0.000 0.303 283 I C 0.081 176.236 176.117 0.063 0.000 1.025 283 I CA -0.155 61.164 61.300 0.031 0.000 1.086 283 I CB 1.574 39.597 38.000 0.039 0.000 1.268 283 I HN 0.447 nan 8.210 nan 0.000 0.440 284 S N 2.677 118.438 115.700 0.102 0.000 2.580 284 S HA 0.574 5.043 4.470 -0.001 0.000 0.274 284 S C 0.903 175.566 174.600 0.106 0.000 1.329 284 S CA 0.004 58.270 58.200 0.109 0.000 1.036 284 S CB 1.271 64.515 63.200 0.073 0.000 0.919 284 S HN 0.876 nan 8.310 nan 0.000 0.515 285 A N 4.565 127.463 122.820 0.129 0.000 2.275 285 A HA 0.323 4.643 4.320 -0.001 0.000 0.212 285 A C 0.397 178.044 177.584 0.105 0.000 1.201 285 A CA -0.065 52.048 52.037 0.126 0.000 0.843 285 A CB -0.110 18.985 19.000 0.158 0.000 0.873 285 A HN 0.695 nan 8.150 nan 0.000 0.492 286 I N 1.585 122.189 120.570 0.056 0.000 2.291 286 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 286 I C -0.191 175.885 176.117 -0.070 0.000 1.064 286 I CA 0.533 61.828 61.300 -0.008 0.000 1.269 286 I CB 0.062 38.013 38.000 -0.083 0.000 1.418 286 I HN -0.107 nan 8.210 nan 0.000 0.485 287 T N 8.655 123.206 114.554 -0.005 0.000 2.856 287 T HA 0.485 4.834 4.350 -0.001 0.000 0.283 287 T C -2.532 172.182 174.700 0.022 0.000 1.008 287 T CA -1.305 60.807 62.100 0.021 0.000 0.997 287 T CB 2.427 71.337 68.868 0.071 0.000 0.992 287 T HN 0.347 nan 8.240 nan 0.000 0.454 288 P HA 0.582 nan 4.420 nan 0.000 0.292 288 P C -1.117 176.202 177.300 0.033 0.000 1.287 288 P CA -0.784 62.339 63.100 0.038 0.000 0.800 288 P CB 1.046 32.779 31.700 0.055 0.000 0.945 289 M N 2.739 122.355 119.600 0.027 0.000 2.296 289 M HA 0.302 4.782 4.480 -0.001 0.000 0.268 289 M C -2.172 174.102 176.300 -0.043 0.000 1.048 289 M CA -0.032 55.240 55.300 -0.047 0.000 0.966 289 M CB 1.595 34.160 32.600 -0.058 0.000 1.912 289 M HN 0.082 nan 8.290 nan 0.000 0.484 290 D N 4.832 125.163 120.400 -0.115 0.000 2.329 290 D HA 0.351 4.991 4.640 -0.001 0.000 0.232 290 D C -1.114 175.078 176.300 -0.180 0.000 1.088 290 D CA 0.174 54.140 54.000 -0.056 0.000 0.835 290 D CB 0.832 41.615 40.800 -0.028 0.000 1.078 290 D HN 0.432 nan 8.370 nan 0.000 0.495 291 F N 3.637 123.592 119.950 0.009 0.000 2.404 291 F HA 0.235 4.762 4.527 -0.001 0.000 0.345 291 F C -1.354 174.450 175.800 0.006 0.000 1.110 291 F CA -1.840 56.167 58.000 0.012 0.000 1.130 291 F CB 0.882 39.890 39.000 0.013 0.000 1.129 291 F HN 0.087 nan 8.300 nan 0.000 0.500 292 P HA 0.013 nan 4.420 nan 0.000 0.269 292 P C -0.626 176.730 177.300 0.093 0.000 1.215 292 P CA -0.236 62.913 63.100 0.081 0.000 0.780 292 P CB 0.796 32.532 31.700 0.060 0.000 0.898 293 E N 2.274 122.506 120.200 0.054 0.000 2.392 293 E HA 0.059 4.408 4.350 -0.001 0.000 0.264 293 E C -1.156 175.465 176.600 0.035 0.000 1.024 293 E CA -1.071 55.350 56.400 0.037 0.000 0.903 293 E CB 0.247 29.958 29.700 0.018 0.000 0.963 293 E HN 0.399 nan 8.360 nan 0.000 0.432 294 P HA 0.029 nan 4.420 nan 0.000 0.257 294 P C 0.517 177.830 177.300 0.022 0.000 1.281 294 P CA 0.162 63.272 63.100 0.017 0.000 0.826 294 P CB 0.388 32.092 31.700 0.006 0.000 1.237 295 V N 0.270 120.216 119.914 0.052 0.000 2.231 295 V HA 0.019 4.139 4.120 -0.001 0.000 0.240 295 V C 1.763 177.879 176.094 0.038 0.000 1.039 295 V CA 1.756 64.090 62.300 0.056 0.000 0.998 295 V CB -1.532 30.370 31.823 0.131 0.000 0.639 295 V HN 0.224 nan 8.190 nan 0.000 0.451 296 G N 1.662 110.534 108.800 0.120 0.000 2.664 296 G HA2 0.262 4.222 3.960 -0.001 0.000 0.242 296 G HA3 0.262 4.222 3.960 -0.001 0.000 0.242 296 G C -2.593 172.297 174.900 -0.016 0.000 1.225 296 G CA -0.416 44.747 45.100 0.105 0.000 0.849 296 G HN 0.357 nan 8.290 nan 0.000 0.581 297 P HA 0.351 nan 4.420 nan 0.000 0.287 297 P C -0.819 176.429 177.300 -0.085 0.000 1.281 297 P CA -0.329 62.675 63.100 -0.161 0.000 0.781 297 P CB 1.451 32.812 31.700 -0.565 0.000 0.903 298 L N 3.035 124.285 121.223 0.045 0.000 2.464 298 L HA 0.788 5.128 4.340 -0.001 0.000 0.266 298 L C -0.994 175.915 176.870 0.065 0.000 0.965 298 L CA -0.773 54.064 54.840 -0.006 0.000 0.833 298 L CB 1.967 43.865 42.059 -0.269 0.000 1.296 298 L HN 0.429 nan 8.230 nan 0.000 0.405 299 A N 4.952 127.801 122.820 0.048 0.000 2.248 299 A HA 0.869 5.189 4.320 -0.001 0.000 0.316 299 A C -0.691 176.812 177.584 -0.135 0.000 1.101 299 A CA -0.566 51.479 52.037 0.013 0.000 0.875 299 A CB 0.727 19.669 19.000 -0.097 0.000 1.207 299 A HN 0.684 nan 8.150 nan 0.000 0.504 300 I N 0.756 121.274 120.570 -0.087 0.000 2.439 300 I HA 0.263 4.432 4.170 -0.001 0.000 0.283 300 I C -1.006 175.029 176.117 -0.137 0.000 1.023 300 I CA -0.552 60.666 61.300 -0.136 0.000 1.100 300 I CB 2.008 39.969 38.000 -0.066 0.000 1.238 300 I HN 0.220 nan 8.210 nan 0.000 0.445 301 V N 6.232 126.005 119.914 -0.235 0.000 2.284 301 V HA 0.370 4.490 4.120 -0.001 0.000 0.260 301 V C 1.000 177.001 176.094 -0.156 0.000 1.084 301 V CA -0.305 61.824 62.300 -0.284 0.000 0.894 301 V CB 0.298 31.771 31.823 -0.583 0.000 1.119 301 V HN 0.894 nan 8.190 nan 0.000 0.484 302 G N 2.412 111.182 108.800 -0.051 0.000 2.494 302 G HA2 0.177 4.137 3.960 -0.001 0.000 0.270 302 G HA3 0.177 4.137 3.960 -0.001 0.000 0.270 302 G C 0.581 175.503 174.900 0.036 0.000 1.423 302 G CA -0.229 44.868 45.100 -0.006 0.000 1.055 302 G HN 0.546 nan 8.290 nan 0.000 0.536 303 D N -0.102 120.318 120.400 0.034 0.000 2.221 303 D HA -0.136 4.504 4.640 -0.001 0.000 0.204 303 D C 2.576 178.919 176.300 0.071 0.000 0.982 303 D CA 1.353 55.369 54.000 0.026 0.000 0.857 303 D CB -0.413 40.450 40.800 0.105 0.000 0.934 303 D HN 0.333 nan 8.370 nan 0.000 0.475 304 A N 0.257 123.148 122.820 0.118 0.000 1.933 304 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 304 A C 2.055 179.736 177.584 0.162 0.000 1.175 304 A CA 0.974 53.097 52.037 0.142 0.000 0.628 304 A CB -0.812 18.292 19.000 0.173 0.000 0.814 304 A HN 0.272 nan 8.150 nan 0.000 0.444 305 F N 0.392 120.351 119.950 0.016 0.000 2.118 305 F HA 0.018 4.545 4.527 -0.001 0.000 0.293 305 F C 1.841 177.657 175.800 0.026 0.000 1.102 305 F CA 1.463 59.465 58.000 0.002 0.000 1.247 305 F CB -0.205 38.697 39.000 -0.163 0.000 1.017 305 F HN 0.106 nan 8.300 nan 0.000 0.475 306 L N 0.247 121.521 121.223 0.085 0.000 2.261 306 L HA -0.173 4.167 4.340 -0.001 0.000 0.216 306 L C 2.361 179.129 176.870 -0.170 0.000 1.114 306 L CA 1.074 55.885 54.840 -0.047 0.000 0.777 306 L CB -0.784 41.237 42.059 -0.062 0.000 0.910 306 L HN 0.083 nan 8.230 nan 0.000 0.440 307 R N -0.069 120.333 120.500 -0.163 0.000 2.237 307 R HA -0.085 4.254 4.340 -0.001 0.000 0.219 307 R C 1.834 177.990 176.300 -0.240 0.000 1.080 307 R CA 0.671 56.644 56.100 -0.211 0.000 0.995 307 R CB 0.060 30.296 30.300 -0.108 0.000 0.875 307 R HN 0.203 nan 8.270 nan 0.000 0.462 308 K N -0.841 119.383 120.400 -0.292 0.000 2.352 308 K HA 0.087 4.406 4.320 -0.001 0.000 0.194 308 K C -0.423 175.713 176.600 -0.773 0.000 1.038 308 K CA 0.529 56.540 56.287 -0.461 0.000 1.023 308 K CB 0.595 32.800 32.500 -0.492 0.000 0.840 308 K HN 0.027 nan 8.250 nan 0.000 0.519 309 Y N -0.061 120.068 120.300 -0.286 0.000 2.326 309 Y HA 0.187 4.737 4.550 -0.001 0.000 0.331 309 Y C -0.402 175.428 175.900 -0.117 0.000 0.962 309 Y CA -1.697 56.270 58.100 -0.222 0.000 1.167 309 Y CB 0.875 39.083 38.460 -0.421 0.000 1.148 309 Y HN -0.079 nan 8.280 nan 0.000 0.463 310 Y N 3.679 123.958 120.300 -0.035 0.000 2.442 310 Y HA 0.355 4.905 4.550 -0.001 0.000 0.330 310 Y C 0.175 175.990 175.900 -0.142 0.000 1.129 310 Y CA -0.447 57.635 58.100 -0.031 0.000 1.365 310 Y CB 0.556 39.032 38.460 0.027 0.000 1.233 310 Y HN 0.577 nan 8.280 nan 0.000 0.529 311 S N 6.279 121.618 115.700 -0.603 0.000 2.501 311 S HA 0.753 5.222 4.470 -0.001 0.000 0.301 311 S C -0.912 173.227 174.600 -0.768 0.000 1.096 311 S CA -0.902 56.913 58.200 -0.642 0.000 1.063 311 S CB 1.620 64.501 63.200 -0.531 0.000 1.042 311 S HN 0.586 nan 8.310 nan 0.000 0.494 312 I N 2.548 122.608 120.570 -0.851 0.000 2.418 312 I HA 0.331 4.500 4.170 -0.001 0.000 0.287 312 I C -1.509 174.056 176.117 -0.920 0.000 1.008 312 I CA -0.789 60.112 61.300 -0.666 0.000 1.104 312 I CB 1.277 39.028 38.000 -0.415 0.000 1.264 312 I HN 0.639 nan 8.210 nan 0.000 0.438 313 Y N 3.997 123.717 120.300 -0.967 0.000 2.417 313 Y HA 0.325 4.875 4.550 -0.001 0.000 0.336 313 Y C 0.032 175.382 175.900 -0.918 0.000 0.961 313 Y CA -1.179 56.074 58.100 -1.411 0.000 1.215 313 Y CB 0.584 37.450 38.460 -2.656 0.000 1.120 313 Y HN 0.418 nan 8.280 nan 0.000 0.499 314 D N 4.538 124.835 120.400 -0.171 0.000 2.443 314 D HA 0.116 4.756 4.640 -0.001 0.000 0.221 314 D C 0.844 177.349 176.300 0.342 0.000 1.097 314 D CA 0.025 54.081 54.000 0.094 0.000 0.865 314 D CB 0.939 41.802 40.800 0.105 0.000 1.034 314 D HN 0.754 nan 8.370 nan 0.000 0.511 315 I N 2.823 123.635 120.570 0.402 0.000 2.493 315 I HA -0.078 4.092 4.170 -0.001 0.000 0.254 315 I C 1.733 177.971 176.117 0.201 0.000 1.160 315 I CA 0.946 62.464 61.300 0.364 0.000 1.445 315 I CB 0.246 38.449 38.000 0.338 0.000 1.086 315 I HN 0.427 nan 8.210 nan 0.000 0.433 316 G N 0.151 109.042 108.800 0.152 0.000 2.484 316 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 316 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 316 G C 1.267 176.206 174.900 0.066 0.000 1.130 316 G CA 0.659 45.809 45.100 0.084 0.000 0.784 316 G HN 0.479 nan 8.290 nan 0.000 0.543 317 N N -0.204 118.541 118.700 0.076 0.000 2.294 317 N HA 0.026 4.766 4.740 -0.001 0.000 0.186 317 N C -0.155 175.420 175.510 0.108 0.000 1.107 317 N CA -0.246 52.826 53.050 0.037 0.000 0.884 317 N CB 0.406 38.855 38.487 -0.063 0.000 1.030 317 N HN -0.064 nan 8.380 nan 0.000 0.482 318 N N 0.736 119.562 118.700 0.209 0.000 2.726 318 N HA -0.156 4.584 4.740 -0.001 0.000 0.253 318 N C -1.443 174.229 175.510 0.269 0.000 1.059 318 N CA 0.861 54.078 53.050 0.278 0.000 0.701 318 N CB -1.050 37.542 38.487 0.174 0.000 0.899 318 N HN 0.342 nan 8.380 nan 0.000 0.548 319 A N -0.876 122.159 122.820 0.359 0.000 2.574 319 A HA 0.688 5.007 4.320 -0.001 0.000 0.297 319 A C -0.483 177.296 177.584 0.325 0.000 1.062 319 A CA -0.528 51.700 52.037 0.318 0.000 0.686 319 A CB 1.888 21.048 19.000 0.267 0.000 1.285 319 A HN 0.033 nan 8.150 nan 0.000 0.403 320 V N 1.270 121.287 119.914 0.172 0.000 2.435 320 V HA 0.724 4.844 4.120 -0.001 0.000 0.290 320 V C 0.805 176.728 176.094 -0.285 0.000 1.030 320 V CA 0.252 62.453 62.300 -0.166 0.000 0.881 320 V CB 1.717 33.362 31.823 -0.295 0.000 0.983 320 V HN 1.286 nan 8.190 nan 0.000 0.445 321 G N 4.456 112.896 108.800 -0.601 0.000 2.452 321 G HA2 0.757 4.716 3.960 -0.001 0.000 0.324 321 G HA3 0.757 4.716 3.960 -0.001 0.000 0.324 321 G C -1.333 173.085 174.900 -0.803 0.000 1.214 321 G CA -0.574 43.886 45.100 -1.067 0.000 0.947 321 G HN 0.574 nan 8.290 nan 0.000 0.478 322 L N 0.737 121.565 121.223 -0.658 0.000 2.381 322 L HA 0.849 5.189 4.340 -0.001 0.000 0.268 322 L C 0.115 176.856 176.870 -0.215 0.000 0.997 322 L CA -0.928 53.659 54.840 -0.422 0.000 0.818 322 L CB 2.372 44.141 42.059 -0.484 0.000 1.310 322 L HN 0.714 nan 8.230 nan 0.000 0.416 323 A N 1.833 124.626 122.820 -0.046 0.000 2.572 323 A HA 0.590 4.909 4.320 -0.001 0.000 0.295 323 A C -1.178 176.541 177.584 0.225 0.000 1.072 323 A CA -0.778 51.300 52.037 0.068 0.000 0.691 323 A CB 1.526 20.440 19.000 -0.142 0.000 1.291 323 A HN 0.634 nan 8.150 nan 0.000 0.404 324 K N 1.300 121.812 120.400 0.186 0.000 2.419 324 K HA 0.369 4.689 4.320 -0.001 0.000 0.282 324 K C 0.677 177.301 176.600 0.040 0.000 1.056 324 K CA 0.502 56.785 56.287 -0.006 0.000 1.035 324 K CB 0.478 32.986 32.500 0.013 0.000 0.921 324 K HN 0.865 nan 8.250 nan 0.000 0.472 325 A N 3.976 126.771 122.820 -0.041 0.000 2.366 325 A HA 0.203 4.522 4.320 -0.001 0.000 0.250 325 A C 0.225 177.860 177.584 0.087 0.000 1.099 325 A CA -0.282 51.832 52.037 0.129 0.000 0.794 325 A CB 0.270 19.343 19.000 0.121 0.000 1.056 325 A HN 0.778 nan 8.150 nan 0.000 0.499 326 I N 0.000 120.670 120.570 0.167 0.000 2.984 326 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 326 I CA 0.000 61.341 61.300 0.068 0.000 1.566 326 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494