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 2wrl_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.108 176.300 -0.321 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 0.917 121.106 120.400 -0.352 0.000 2.619 2 K HA 0.266 4.586 4.320 0.000 0.000 0.278 2 K C 0.834 177.002 176.600 -0.721 0.000 0.969 2 K CA 1.324 57.173 56.287 -0.729 0.000 1.042 2 K CB 0.330 32.671 32.500 -0.266 0.000 0.845 2 K HN 0.864 nan 8.250 nan 0.000 0.497 3 G N 1.448 109.741 108.800 -0.845 0.000 2.498 3 G HA2 0.471 4.431 3.960 0.000 0.000 0.301 3 G HA3 0.471 4.431 3.960 0.000 0.000 0.301 3 G C -1.698 173.096 174.900 -0.177 0.000 1.577 3 G CA -0.755 44.144 45.100 -0.335 0.000 0.868 3 G HN 0.619 nan 8.290 nan 0.000 0.599 4 I N 0.346 120.936 120.570 0.034 0.000 3.181 4 I HA 0.740 4.910 4.170 0.000 0.000 0.311 4 I C -1.379 174.829 176.117 0.152 0.000 1.287 4 I CA -1.527 59.834 61.300 0.102 0.000 0.958 4 I CB 1.992 40.043 38.000 0.084 0.000 1.294 4 I HN 0.501 nan 8.210 nan 0.000 0.467 5 L N 3.096 124.449 121.223 0.217 0.000 2.352 5 L HA 0.908 5.248 4.340 0.000 0.000 0.269 5 L C 0.294 177.328 176.870 0.273 0.000 1.034 5 L CA -0.457 54.514 54.840 0.219 0.000 0.806 5 L CB 1.409 43.667 42.059 0.332 0.000 1.244 5 L HN 0.872 nan 8.230 nan 0.000 0.447 6 G N 0.028 108.800 108.800 -0.048 0.000 2.548 6 G HA2 0.493 4.453 3.960 0.000 0.000 0.301 6 G HA3 0.493 4.453 3.960 0.000 0.000 0.301 6 G C -2.165 172.517 174.900 -0.363 0.000 1.349 6 G CA -0.387 44.655 45.100 -0.096 0.000 0.792 6 G HN 0.384 nan 8.290 nan 0.000 0.481 7 V N 0.271 120.072 119.914 -0.189 0.000 2.567 7 V HA 0.600 4.720 4.120 0.000 0.000 0.298 7 V C -0.087 175.967 176.094 -0.066 0.000 1.047 7 V CA -0.957 61.238 62.300 -0.176 0.000 0.880 7 V CB 1.359 33.063 31.823 -0.199 0.000 1.009 7 V HN 0.930 nan 8.190 nan 0.000 0.429 8 K N 4.881 125.241 120.400 -0.067 0.000 2.405 8 K HA 0.060 4.380 4.320 0.000 0.000 0.276 8 K C 0.910 177.494 176.600 -0.027 0.000 1.099 8 K CA 0.932 57.194 56.287 -0.042 0.000 1.120 8 K CB 1.089 33.561 32.500 -0.048 0.000 0.877 8 K HN 0.830 nan 8.250 nan 0.000 0.472 9 V N 2.384 122.291 119.914 -0.013 0.000 2.374 9 V HA 0.378 4.498 4.120 0.000 0.000 0.241 9 V C 0.780 176.868 176.094 -0.009 0.000 1.034 9 V CA 1.520 63.818 62.300 -0.004 0.000 1.037 9 V CB -0.478 31.350 31.823 0.009 0.000 0.682 9 V HN 0.919 nan 8.190 nan 0.000 0.463 10 G N 0.107 108.900 108.800 -0.013 0.000 2.322 10 G HA2 0.512 4.472 3.960 0.000 0.000 0.295 10 G HA3 0.512 4.472 3.960 0.000 0.000 0.295 10 G C -1.188 173.701 174.900 -0.020 0.000 1.369 10 G CA -0.474 44.616 45.100 -0.016 0.000 0.821 10 G HN 1.105 nan 8.290 nan 0.000 0.536 11 M N -0.681 118.905 119.600 -0.023 0.000 2.531 11 M HA 0.917 5.397 4.480 0.000 0.000 0.286 11 M C -0.347 175.932 176.300 -0.035 0.000 1.232 11 M CA -0.541 54.741 55.300 -0.030 0.000 0.877 11 M CB 2.378 34.957 32.600 -0.034 0.000 1.726 11 M HN 1.382 nan 8.290 nan 0.000 0.463 12 T N -1.056 113.470 114.554 -0.045 0.000 2.648 12 T HA 0.724 5.074 4.350 0.000 0.000 0.304 12 T C -1.190 173.458 174.700 -0.087 0.000 1.312 12 T CA -1.172 60.892 62.100 -0.060 0.000 1.023 12 T CB 1.775 70.611 68.868 -0.054 0.000 1.612 12 T HN 1.129 nan 8.240 nan 0.000 0.487 13 R N 0.013 120.436 120.500 -0.128 0.000 2.919 13 R HA 0.926 5.266 4.340 0.000 0.000 0.260 13 R C -0.104 176.030 176.300 -0.277 0.000 1.067 13 R CA -1.117 54.868 56.100 -0.192 0.000 1.003 13 R CB 1.423 31.589 30.300 -0.223 0.000 1.192 13 R HN 0.876 nan 8.270 nan 0.000 0.488 14 I N -3.537 116.826 120.570 -0.346 0.000 3.850 14 I HA 0.622 4.792 4.170 0.000 0.000 0.272 14 I C -1.157 174.601 176.117 -0.598 0.000 1.109 14 I CA -1.377 59.700 61.300 -0.373 0.000 1.282 14 I CB 1.296 39.223 38.000 -0.122 0.000 1.337 14 I HN 0.406 nan 8.210 nan 0.000 0.438 15 F N 1.302 121.252 119.950 0.000 0.000 2.902 15 F HA 0.497 5.024 4.527 0.000 0.000 0.368 15 F C -0.306 175.495 175.800 0.000 0.000 1.202 15 F CA -0.375 57.626 58.000 0.000 0.000 1.109 15 F CB 1.277 40.277 39.000 0.001 0.000 1.418 15 F HN 0.153 nan 8.300 nan 0.000 0.527 16 R N 2.245 122.839 120.500 0.157 0.000 2.254 16 R HA 0.243 4.583 4.340 0.000 0.000 0.318 16 R C 0.242 176.595 176.300 0.089 0.000 1.031 16 R CA -0.112 56.044 56.100 0.094 0.000 0.905 16 R CB 1.147 31.477 30.300 0.049 0.000 1.050 16 R HN 0.773 nan 8.270 nan 0.000 0.456 17 D N 1.327 121.766 120.400 0.066 0.000 4.541 17 D HA -0.269 4.371 4.640 0.000 0.000 0.209 17 D C 0.077 176.405 176.300 0.048 0.000 0.584 17 D CA 2.113 56.141 54.000 0.045 0.000 1.297 17 D CB -0.478 40.344 40.800 0.036 0.000 0.807 17 D HN 0.660 nan 8.370 nan 0.000 0.433 18 D N -0.396 120.038 120.400 0.057 0.000 2.530 18 D HA 0.107 4.747 4.640 0.000 0.000 0.253 18 D C 0.174 176.532 176.300 0.096 0.000 1.338 18 D CA -0.024 54.005 54.000 0.048 0.000 0.806 18 D CB 0.929 41.739 40.800 0.016 0.000 1.160 18 D HN 0.504 nan 8.370 nan 0.000 0.514 19 R N -0.224 120.356 120.500 0.133 0.000 2.797 19 R HA 0.829 5.170 4.340 0.000 0.000 0.251 19 R C -0.485 175.955 176.300 0.232 0.000 1.107 19 R CA -0.839 55.351 56.100 0.150 0.000 1.084 19 R CB 1.245 31.592 30.300 0.078 0.000 1.205 19 R HN -0.171 nan 8.270 nan 0.000 0.515 20 A N 1.150 124.050 122.820 0.134 0.000 2.258 20 A HA 0.473 4.793 4.320 0.000 0.000 0.316 20 A C -0.249 177.276 177.584 -0.099 0.000 1.279 20 A CA -0.785 51.215 52.037 -0.061 0.000 0.876 20 A CB 0.871 19.808 19.000 -0.106 0.000 1.170 20 A HN 0.621 nan 8.150 nan 0.000 0.520 21 V N 1.454 121.287 119.914 -0.135 0.000 2.398 21 V HA 0.755 4.875 4.120 0.000 0.000 0.286 21 V C -2.621 173.400 176.094 -0.121 0.000 1.026 21 V CA -2.320 59.924 62.300 -0.093 0.000 0.868 21 V CB 1.435 33.224 31.823 -0.057 0.000 0.982 21 V HN 0.715 nan 8.190 nan 0.000 0.443 22 P HA 0.534 nan 4.420 nan 0.000 0.278 22 P C -0.758 176.499 177.300 -0.072 0.000 1.238 22 P CA -0.208 62.839 63.100 -0.088 0.000 0.794 22 P CB 1.861 33.521 31.700 -0.067 0.000 0.955 23 V N -2.039 117.835 119.914 -0.068 0.000 3.048 23 V HA 0.707 4.827 4.120 0.000 0.000 0.303 23 V C -0.613 175.454 176.094 -0.046 0.000 1.214 23 V CA -0.723 61.544 62.300 -0.054 0.000 0.984 23 V CB 1.479 33.271 31.823 -0.051 0.000 1.054 23 V HN 0.664 nan 8.190 nan 0.000 0.430 24 T N 1.621 116.151 114.554 -0.040 0.000 2.855 24 T HA 0.772 5.122 4.350 0.000 0.000 0.281 24 T C -0.865 173.819 174.700 -0.027 0.000 1.007 24 T CA -0.342 61.737 62.100 -0.034 0.000 1.009 24 T CB 1.563 70.409 68.868 -0.036 0.000 0.983 24 T HN 0.919 nan 8.240 nan 0.000 0.455 25 V N 6.018 125.920 119.914 -0.019 0.000 2.667 25 V HA 0.673 4.793 4.120 0.000 0.000 0.308 25 V C -0.085 176.008 176.094 -0.001 0.000 1.048 25 V CA -0.840 61.456 62.300 -0.007 0.000 0.928 25 V CB 1.511 33.334 31.823 0.000 0.000 1.004 25 V HN 0.875 nan 8.190 nan 0.000 0.444 26 I N 2.039 122.617 120.570 0.013 0.000 2.619 26 I HA 0.567 4.737 4.170 0.000 0.000 0.292 26 I C -1.167 174.987 176.117 0.062 0.000 1.100 26 I CA -1.032 60.281 61.300 0.022 0.000 1.043 26 I CB 2.018 40.026 38.000 0.012 0.000 1.239 26 I HN 0.381 nan 8.210 nan 0.000 0.420 27 L N 4.966 126.240 121.223 0.085 0.000 2.278 27 L HA 0.568 4.908 4.340 0.000 0.000 0.287 27 L C 0.710 177.731 176.870 0.252 0.000 1.072 27 L CA 0.305 55.237 54.840 0.154 0.000 0.819 27 L CB 1.278 43.447 42.059 0.183 0.000 1.176 27 L HN 0.848 nan 8.230 nan 0.000 0.435 28 A N 4.867 127.815 122.820 0.214 0.000 3.181 28 A HA 0.503 4.823 4.320 0.000 0.000 0.293 28 A C 0.928 178.614 177.584 0.169 0.000 1.346 28 A CA -0.036 52.148 52.037 0.245 0.000 1.018 28 A CB -1.176 17.930 19.000 0.177 0.000 1.093 28 A HN 0.820 nan 8.150 nan 0.000 0.629 29 G N 1.198 110.095 108.800 0.161 0.000 2.241 29 G HA2 0.224 4.184 3.960 0.000 0.000 0.235 29 G HA3 0.224 4.184 3.960 0.000 0.000 0.235 29 G C -2.438 172.307 174.900 -0.260 0.000 1.127 29 G CA -0.400 44.600 45.100 -0.167 0.000 0.867 29 G HN 0.343 nan 8.290 nan 0.000 0.473 30 P HA 0.010 nan 4.420 nan 0.000 0.253 30 P C -0.085 177.096 177.300 -0.199 0.000 1.159 30 P CA 0.154 63.172 63.100 -0.138 0.000 0.779 30 P CB 0.178 31.812 31.700 -0.110 0.000 0.745 31 C N 8.012 127.241 119.300 -0.119 0.000 2.246 31 C HA 0.286 4.746 4.460 0.000 0.000 0.329 31 C C -1.999 172.976 174.990 -0.025 0.000 1.221 31 C CA -1.679 57.287 59.018 -0.086 0.000 1.697 31 C CB 0.321 28.079 27.740 0.029 0.000 2.312 31 C HN 0.473 nan 8.230 nan 0.000 0.509 32 P HA 0.064 nan 4.420 nan 0.000 0.270 32 P C 0.138 177.463 177.300 0.043 0.000 1.242 32 P CA 0.248 63.346 63.100 -0.003 0.000 0.768 32 P CB 0.498 32.191 31.700 -0.012 0.000 0.820 33 V N 5.344 125.288 119.914 0.050 0.000 2.872 33 V HA 0.068 4.188 4.120 0.000 0.000 0.307 33 V C 0.595 176.782 176.094 0.155 0.000 1.072 33 V CA 0.780 63.136 62.300 0.093 0.000 1.148 33 V CB 0.941 32.809 31.823 0.076 0.000 0.954 33 V HN 0.385 nan 8.190 nan 0.000 0.490 34 V N 5.930 125.951 119.914 0.178 0.000 3.503 34 V HA 0.475 4.595 4.120 0.000 0.000 0.426 34 V C -0.391 175.761 176.094 0.098 0.000 1.555 34 V CA 0.762 63.186 62.300 0.207 0.000 1.586 34 V CB -0.391 31.511 31.823 0.133 0.000 1.152 34 V HN 1.180 nan 8.190 nan 0.000 0.571 35 Q N 0.571 120.389 119.800 0.031 0.000 3.379 35 Q HA 0.150 4.490 4.340 0.000 0.000 0.148 35 Q C -1.403 174.545 176.000 -0.087 0.000 0.996 35 Q CA -0.372 55.335 55.803 -0.160 0.000 1.199 35 Q CB 0.600 29.272 28.738 -0.111 0.000 1.896 35 Q HN 0.471 nan 8.270 nan 0.000 0.587 36 R N 1.339 121.755 120.500 -0.139 0.000 2.603 36 R HA 0.624 4.964 4.340 0.000 0.000 0.231 36 R C -0.443 175.773 176.300 -0.140 0.000 1.263 36 R CA -0.524 55.517 56.100 -0.099 0.000 1.102 36 R CB 0.719 30.968 30.300 -0.085 0.000 1.527 36 R HN 0.423 nan 8.270 nan 0.000 0.554 37 R N 0.332 120.725 120.500 -0.179 0.000 2.718 37 R HA 0.220 4.560 4.340 0.000 0.000 0.266 37 R C -1.033 175.074 176.300 -0.321 0.000 1.776 37 R CA -0.360 55.548 56.100 -0.320 0.000 1.567 37 R CB 0.945 30.922 30.300 -0.538 0.000 1.336 37 R HN 0.678 nan 8.270 nan 0.000 0.619 38 T N 3.929 118.358 114.554 -0.207 0.000 2.903 38 T HA -0.024 4.326 4.350 0.000 0.000 0.299 38 T C -1.170 173.433 174.700 -0.161 0.000 1.041 38 T CA -0.148 61.863 62.100 -0.147 0.000 1.138 38 T CB 0.544 69.351 68.868 -0.101 0.000 1.040 38 T HN 0.255 nan 8.240 nan 0.000 0.524 39 P HA 0.010 nan 4.420 nan 0.000 0.242 39 P C 0.493 177.771 177.300 -0.038 0.000 1.197 39 P CA 0.754 63.819 63.100 -0.058 0.000 0.765 39 P CB 0.396 32.085 31.700 -0.018 0.000 0.936 40 E N 0.854 121.024 120.200 -0.051 0.000 2.134 40 E HA 0.004 4.354 4.350 0.000 0.000 0.194 40 E C 1.653 178.230 176.600 -0.039 0.000 0.937 40 E CA 0.378 56.758 56.400 -0.033 0.000 0.874 40 E CB -0.183 29.500 29.700 -0.028 0.000 0.853 40 E HN 0.279 nan 8.360 nan 0.000 0.471 41 K N 0.334 120.699 120.400 -0.058 0.000 2.476 41 K HA 0.101 4.421 4.320 0.000 0.000 0.196 41 K C 0.091 176.646 176.600 -0.074 0.000 1.025 41 K CA 0.697 56.950 56.287 -0.056 0.000 1.138 41 K CB 0.504 32.970 32.500 -0.058 0.000 0.860 41 K HN -0.009 nan 8.250 nan 0.000 0.515 42 D N -0.292 120.046 120.400 -0.103 0.000 2.266 42 D HA 0.051 4.691 4.640 0.000 0.000 0.304 42 D C 0.749 177.031 176.300 -0.030 0.000 1.080 42 D CA 0.743 54.661 54.000 -0.137 0.000 0.850 42 D CB 1.084 41.642 40.800 -0.403 0.000 1.515 42 D HN 0.327 nan 8.370 nan 0.000 0.531 43 G N 1.707 110.489 108.800 -0.030 0.000 2.143 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.248 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.248 43 G C 0.500 175.504 174.900 0.173 0.000 0.991 43 G CA 1.259 46.399 45.100 0.067 0.000 0.689 43 G HN 0.521 nan 8.290 nan 0.000 0.522 44 Y N -3.877 116.427 120.300 0.008 0.000 2.730 44 Y HA 0.444 4.994 4.550 0.000 0.000 0.298 44 Y C 0.546 176.458 175.900 0.020 0.000 0.948 44 Y CA 0.461 58.569 58.100 0.014 0.000 1.127 44 Y CB 0.042 38.511 38.460 0.015 0.000 1.437 44 Y HN 0.801 nan 8.280 nan 0.000 0.589 45 T N 1.782 116.239 114.554 -0.162 0.000 0.542 45 T HA 0.293 4.643 4.350 0.000 0.000 0.774 45 T C -0.527 174.223 174.700 0.082 0.000 0.992 45 T CA 0.863 62.933 62.100 -0.051 0.000 4.076 45 T CB -1.193 67.706 68.868 0.051 0.000 2.303 45 T HN 1.881 nan 8.240 nan 0.000 0.398 46 A N 2.353 125.196 122.820 0.038 0.000 2.613 46 A HA 0.539 4.859 4.320 0.000 0.000 0.303 46 A C -0.713 176.918 177.584 0.078 0.000 0.915 46 A CA -0.292 51.836 52.037 0.152 0.000 0.654 46 A CB 0.265 19.466 19.000 0.336 0.000 1.280 46 A HN 1.273 nan 8.150 nan 0.000 0.407 47 V N 0.452 120.449 119.914 0.138 0.000 3.438 47 V HA 0.867 4.987 4.120 0.000 0.000 0.298 47 V C 0.399 176.567 176.094 0.122 0.000 1.148 47 V CA -0.077 62.277 62.300 0.090 0.000 0.994 47 V CB 1.748 33.625 31.823 0.089 0.000 1.236 47 V HN 1.117 nan 8.190 nan 0.000 0.455 48 Q N 0.958 120.823 119.800 0.110 0.000 2.795 48 Q HA 0.347 4.687 4.340 0.000 0.000 0.220 48 Q C -2.247 173.821 176.000 0.113 0.000 0.795 48 Q CA -0.449 55.419 55.803 0.110 0.000 0.875 48 Q CB 1.004 29.789 28.738 0.078 0.000 1.467 48 Q HN 0.532 nan 8.270 nan 0.000 0.449 49 L N 1.815 123.118 121.223 0.133 0.000 2.360 49 L HA 0.801 5.141 4.340 0.000 0.000 0.271 49 L C 0.838 177.786 176.870 0.130 0.000 1.057 49 L CA -0.189 54.729 54.840 0.130 0.000 0.803 49 L CB 1.039 43.190 42.059 0.152 0.000 1.207 49 L HN 0.699 nan 8.230 nan 0.000 0.445 50 G N -0.009 108.858 108.800 0.112 0.000 2.454 50 G HA2 0.519 4.479 3.960 0.000 0.000 0.329 50 G HA3 0.519 4.479 3.960 0.000 0.000 0.329 50 G C -0.753 174.233 174.900 0.142 0.000 1.177 50 G CA -0.206 44.967 45.100 0.122 0.000 0.951 50 G HN 0.470 nan 8.290 nan 0.000 0.485 51 F N 0.256 120.227 119.950 0.035 0.000 2.229 51 F HA 0.471 4.998 4.527 0.000 0.000 0.199 51 F C 0.863 176.678 175.800 0.025 0.000 1.184 51 F CA -0.502 57.517 58.000 0.031 0.000 1.216 51 F CB -0.157 38.860 39.000 0.029 0.000 1.633 51 F HN 0.208 nan 8.300 nan 0.000 0.431 52 L N 3.544 125.041 121.223 0.457 0.000 2.980 52 L HA -0.089 4.251 4.340 0.000 0.000 0.297 52 L C -1.857 175.050 176.870 0.061 0.000 1.024 52 L CA -0.277 54.711 54.840 0.246 0.000 1.118 52 L CB -1.009 41.208 42.059 0.263 0.000 1.559 52 L HN 0.172 nan 8.230 nan 0.000 0.427 53 P HA -0.237 nan 4.420 nan 0.000 0.207 53 P C -0.303 177.001 177.300 0.006 0.000 0.954 53 P CA 1.042 64.124 63.100 -0.030 0.000 0.990 53 P CB -0.222 31.446 31.700 -0.054 0.000 0.721 54 Q N 0.854 120.659 119.800 0.010 0.000 3.322 54 Q HA -0.209 4.131 4.340 0.000 0.000 0.397 54 Q C -0.679 175.335 176.000 0.023 0.000 1.138 54 Q CA 1.071 56.885 55.803 0.017 0.000 1.076 54 Q CB -1.197 27.556 28.738 0.024 0.000 1.246 54 Q HN 0.400 nan 8.270 nan 0.000 0.551 55 N N 3.305 122.016 118.700 0.018 0.000 4.101 55 N HA 0.095 4.835 4.740 0.000 0.000 0.182 55 N C -2.848 172.671 175.510 0.015 0.000 1.306 55 N CA -0.826 52.236 53.050 0.020 0.000 0.883 55 N CB 1.219 39.720 38.487 0.023 0.000 1.686 55 N HN 0.401 nan 8.380 nan 0.000 0.801 56 P HA -0.012 nan 4.420 nan 0.000 0.271 56 P C -0.787 176.520 177.300 0.011 0.000 1.601 56 P CA 0.377 63.484 63.100 0.011 0.000 0.856 56 P CB -0.342 31.365 31.700 0.010 0.000 1.820 57 K N 0.869 121.277 120.400 0.013 0.000 6.527 57 K HA -0.213 4.107 4.320 0.000 0.000 0.707 57 K C 0.108 176.716 176.600 0.014 0.000 2.023 57 K CA 0.699 56.994 56.287 0.014 0.000 1.629 57 K CB -0.669 31.837 32.500 0.012 0.000 1.835 57 K HN 0.262 nan 8.250 nan 0.000 0.314 58 R N 2.366 122.875 120.500 0.015 0.000 2.471 58 R HA 0.079 4.419 4.340 0.000 0.000 0.326 58 R C 1.155 177.464 176.300 0.016 0.000 0.875 58 R CA 0.217 56.326 56.100 0.015 0.000 1.102 58 R CB 0.272 30.581 30.300 0.016 0.000 1.749 58 R HN 0.294 nan 8.270 nan 0.000 0.487 59 V N 2.414 122.339 119.914 0.018 0.000 2.453 59 V HA -0.323 3.797 4.120 0.000 0.000 0.252 59 V C 0.458 176.561 176.094 0.015 0.000 1.068 59 V CA 2.427 64.738 62.300 0.019 0.000 1.070 59 V CB -0.833 31.003 31.823 0.022 0.000 0.664 59 V HN 0.755 nan 8.190 nan 0.000 0.461 60 N N -0.191 118.517 118.700 0.013 0.000 1.249 60 N HA -0.430 4.310 4.740 0.000 0.000 0.100 60 N C 1.142 176.657 175.510 0.009 0.000 0.804 60 N CA 2.120 55.176 53.050 0.010 0.000 0.834 60 N CB -1.377 37.115 38.487 0.008 0.000 0.912 60 N HN 0.462 nan 8.380 nan 0.000 0.683 61 R N 0.806 121.309 120.500 0.006 0.000 2.227 61 R HA -0.182 4.158 4.340 0.000 0.000 0.246 61 R C -1.091 175.212 176.300 0.004 0.000 1.119 61 R CA 2.419 58.521 56.100 0.004 0.000 0.930 61 R CB -1.874 28.427 30.300 0.001 0.000 0.912 61 R HN 0.797 nan 8.270 nan 0.000 0.435 62 P HA 0.040 nan 4.420 nan 0.000 0.231 62 P C 0.237 177.547 177.300 0.016 0.000 1.811 62 P CA 0.245 63.348 63.100 0.005 0.000 1.051 62 P CB 0.535 32.237 31.700 0.003 0.000 1.951 63 L N 1.845 123.080 121.223 0.020 0.000 2.291 63 L HA 0.002 4.342 4.340 0.000 0.000 0.214 63 L C 1.256 178.152 176.870 0.043 0.000 1.120 63 L CA 0.412 55.269 54.840 0.029 0.000 0.799 63 L CB -0.299 41.777 42.059 0.028 0.000 0.925 63 L HN 0.226 nan 8.230 nan 0.000 0.446 64 K N 1.102 121.528 120.400 0.043 0.000 3.985 64 K HA -0.223 4.097 4.320 0.000 0.000 0.274 64 K C 0.739 177.407 176.600 0.114 0.000 0.799 64 K CA 0.323 56.652 56.287 0.070 0.000 0.661 64 K CB -1.238 31.290 32.500 0.046 0.000 1.778 64 K HN 0.552 nan 8.250 nan 0.000 0.429 65 G N 0.584 109.451 108.800 0.112 0.000 3.124 65 G HA2 -0.148 3.812 3.960 0.000 0.000 0.212 65 G HA3 -0.148 3.812 3.960 0.000 0.000 0.212 65 G C 0.693 175.687 174.900 0.156 0.000 1.181 65 G CA 0.326 45.491 45.100 0.108 0.000 0.803 65 G HN 0.774 nan 8.290 nan 0.000 0.529 66 H N -0.243 118.871 119.070 0.074 0.000 2.545 66 H HA -0.026 4.530 4.556 0.000 0.000 0.294 66 H C -0.336 175.134 175.328 0.236 0.000 1.083 66 H CA 0.819 56.919 56.048 0.087 0.000 1.204 66 H CB -0.341 29.425 29.762 0.007 0.000 1.350 66 H HN 0.350 nan 8.280 nan 0.000 0.582 67 F N -2.548 117.371 119.950 -0.052 0.000 2.608 67 F HA 0.405 4.932 4.527 0.000 0.000 0.309 67 F C 1.231 176.997 175.800 -0.055 0.000 1.103 67 F CA -0.775 57.164 58.000 -0.102 0.000 0.954 67 F CB 0.981 39.944 39.000 -0.062 0.000 1.267 67 F HN 0.025 nan 8.300 nan 0.000 0.444 68 A N 3.435 126.146 122.820 -0.182 0.000 1.879 68 A HA -0.332 3.988 4.320 0.000 0.000 0.222 68 A C 1.776 179.305 177.584 -0.092 0.000 1.368 68 A CA 2.558 54.490 52.037 -0.175 0.000 0.707 68 A CB -0.682 18.141 19.000 -0.296 0.000 0.846 68 A HN 0.808 nan 8.150 nan 0.000 0.468 69 K N 0.142 120.475 120.400 -0.112 0.000 2.520 69 K HA -0.037 4.283 4.320 0.000 0.000 0.198 69 K C 1.772 178.375 176.600 0.006 0.000 1.045 69 K CA 0.895 57.154 56.287 -0.047 0.000 0.934 69 K CB -0.650 31.828 32.500 -0.037 0.000 0.766 69 K HN 0.586 nan 8.250 nan 0.000 0.483 70 A N 1.242 124.086 122.820 0.039 0.000 2.001 70 A HA -0.231 4.089 4.320 0.000 0.000 0.224 70 A C 1.688 179.289 177.584 0.029 0.000 1.203 70 A CA 1.642 53.714 52.037 0.058 0.000 0.667 70 A CB -1.582 17.458 19.000 0.066 0.000 0.823 70 A HN 0.444 nan 8.150 nan 0.000 0.473 71 G N -0.698 108.107 108.800 0.008 0.000 2.064 71 G HA2 0.086 4.046 3.960 0.000 0.000 0.243 71 G HA3 0.086 4.046 3.960 0.000 0.000 0.243 71 G C 0.360 175.262 174.900 0.005 0.000 0.594 71 G CA 0.435 45.534 45.100 -0.002 0.000 1.003 71 G HN 1.531 nan 8.290 nan 0.000 0.403 72 V N -0.026 119.896 119.914 0.012 0.000 5.195 72 V HA -0.238 3.882 4.120 0.000 0.000 0.361 72 V C 1.113 177.219 176.094 0.020 0.000 0.690 72 V CA 1.325 63.634 62.300 0.016 0.000 1.388 72 V CB -1.329 30.500 31.823 0.010 0.000 1.652 72 V HN 1.014 nan 8.190 nan 0.000 0.461 73 E N 6.277 126.495 120.200 0.030 0.000 2.680 73 E HA 0.008 4.358 4.350 0.000 0.000 0.278 73 E C -1.544 175.077 176.600 0.036 0.000 1.018 73 E CA 0.069 56.491 56.400 0.037 0.000 0.991 73 E CB 0.222 29.948 29.700 0.044 0.000 1.006 73 E HN 0.637 nan 8.360 nan 0.000 0.464 74 P HA -0.017 nan 4.420 nan 0.000 0.282 74 P C 0.488 177.834 177.300 0.077 0.000 1.249 74 P CA -0.240 62.897 63.100 0.062 0.000 0.806 74 P CB 1.190 32.940 31.700 0.083 0.000 0.984 75 V N 3.309 123.271 119.914 0.080 0.000 2.215 75 V HA -0.228 3.892 4.120 0.000 0.000 0.249 75 V C 1.658 177.797 176.094 0.076 0.000 1.054 75 V CA 1.841 64.183 62.300 0.070 0.000 1.012 75 V CB -1.099 30.766 31.823 0.070 0.000 0.639 75 V HN 0.620 nan 8.190 nan 0.000 0.448 76 R N 0.984 121.546 120.500 0.104 0.000 2.488 76 R HA 0.099 4.439 4.340 0.000 0.000 0.306 76 R C 0.787 177.149 176.300 0.104 0.000 1.271 76 R CA -0.193 55.959 56.100 0.087 0.000 1.022 76 R CB -0.573 29.768 30.300 0.067 0.000 1.054 76 R HN 0.284 nan 8.270 nan 0.000 0.500 77 I N 2.029 122.642 120.570 0.072 0.000 4.882 77 I HA -0.398 3.772 4.170 0.000 0.000 0.043 77 I C 0.530 176.701 176.117 0.091 0.000 0.637 77 I CA 1.735 63.075 61.300 0.068 0.000 0.466 77 I CB -1.560 36.468 38.000 0.048 0.000 0.468 77 I HN 0.468 nan 8.210 nan 0.000 0.210 78 L N -2.156 119.116 121.223 0.081 0.000 2.789 78 L HA 0.680 5.020 4.340 0.000 0.000 0.254 78 L C -0.664 176.255 176.870 0.081 0.000 0.952 78 L CA -0.846 54.053 54.840 0.098 0.000 0.942 78 L CB 1.280 43.395 42.059 0.095 0.000 1.502 78 L HN 0.347 nan 8.230 nan 0.000 0.425 79 R N -0.085 120.470 120.500 0.092 0.000 2.867 79 R HA 0.808 5.148 4.340 0.000 0.000 0.268 79 R C -0.684 175.678 176.300 0.103 0.000 1.014 79 R CA -0.805 55.343 56.100 0.082 0.000 0.946 79 R CB 1.641 31.979 30.300 0.063 0.000 1.208 79 R HN 0.812 nan 8.270 nan 0.000 0.477 80 E N 0.773 121.036 120.200 0.104 0.000 2.330 80 E HA 0.325 4.675 4.350 0.000 0.000 0.256 80 E C 0.160 176.844 176.600 0.140 0.000 1.146 80 E CA -0.576 55.905 56.400 0.136 0.000 0.945 80 E CB 0.840 30.633 29.700 0.156 0.000 1.182 80 E HN 0.274 nan 8.360 nan 0.000 0.480 81 I N 0.852 121.534 120.570 0.186 0.000 4.160 81 I HA 0.114 4.284 4.170 0.000 0.000 0.325 81 I C 0.489 176.712 176.117 0.177 0.000 1.455 81 I CA -0.105 61.295 61.300 0.167 0.000 1.142 81 I CB -0.242 37.900 38.000 0.237 0.000 1.262 81 I HN 0.530 nan 8.210 nan 0.000 0.483 82 R N 2.083 122.697 120.500 0.190 0.000 3.650 82 R HA -0.291 4.049 4.340 0.000 0.000 0.550 82 R C -0.558 175.878 176.300 0.227 0.000 0.241 82 R CA 1.492 57.711 56.100 0.198 0.000 1.706 82 R CB -1.144 29.221 30.300 0.110 0.000 0.943 82 R HN 0.219 nan 8.270 nan 0.000 0.591 83 D N 0.842 121.356 120.400 0.190 0.000 2.950 83 D HA 0.191 4.831 4.640 0.000 0.000 0.265 83 D C -0.137 176.333 176.300 0.283 0.000 1.405 83 D CA 1.862 55.975 54.000 0.189 0.000 0.998 83 D CB -0.730 40.151 40.800 0.135 0.000 1.154 83 D HN 0.370 nan 8.370 nan 0.000 0.586 84 F N 1.699 121.681 119.950 0.055 0.000 2.728 84 F HA 0.197 4.724 4.527 0.000 0.000 0.315 84 F C -1.717 174.101 175.800 0.031 0.000 1.096 84 F CA -0.946 57.078 58.000 0.041 0.000 0.997 84 F CB 1.323 40.350 39.000 0.045 0.000 1.252 84 F HN 0.059 nan 8.300 nan 0.000 0.458 85 N N 6.556 124.918 118.700 -0.563 0.000 2.875 85 N HA 0.268 5.008 4.740 0.000 0.000 0.253 85 N C -2.732 172.432 175.510 -0.576 0.000 1.296 85 N CA -0.824 51.913 53.050 -0.521 0.000 0.816 85 N CB 2.120 40.488 38.487 -0.198 0.000 1.504 85 N HN 0.502 nan 8.380 nan 0.000 0.582 86 P HA 0.213 nan 4.420 nan 0.000 0.338 86 P C -0.553 176.622 177.300 -0.207 0.000 1.417 86 P CA 0.322 63.172 63.100 -0.417 0.000 0.868 86 P CB 0.503 31.973 31.700 -0.384 0.000 2.131 87 E N -0.977 119.141 120.200 -0.137 0.000 3.312 87 E HA 0.415 4.765 4.350 0.000 0.000 0.215 87 E C 0.531 177.079 176.600 -0.087 0.000 1.160 87 E CA -0.743 55.601 56.400 -0.093 0.000 1.267 87 E CB -0.773 28.887 29.700 -0.067 0.000 1.361 87 E HN 0.533 nan 8.360 nan 0.000 0.433 88 G N 2.502 111.251 108.800 -0.085 0.000 1.980 88 G HA2 -0.266 3.694 3.960 0.000 0.000 0.241 88 G HA3 -0.266 3.694 3.960 0.000 0.000 0.241 88 G C -0.140 174.702 174.900 -0.097 0.000 0.728 88 G CA 1.226 46.291 45.100 -0.059 0.000 0.968 88 G HN 0.613 nan 8.290 nan 0.000 0.377 89 D N -0.208 120.145 120.400 -0.078 0.000 3.285 89 D HA 0.290 4.930 4.640 0.000 0.000 0.273 89 D C 0.281 176.548 176.300 -0.056 0.000 1.295 89 D CA 0.313 54.264 54.000 -0.083 0.000 0.762 89 D CB -0.444 40.308 40.800 -0.081 0.000 1.379 89 D HN 0.285 nan 8.370 nan 0.000 0.612 90 T N -0.258 114.273 114.554 -0.039 0.000 0.555 90 T HA -0.137 4.213 4.350 0.000 0.000 0.772 90 T C 0.178 174.870 174.700 -0.014 0.000 0.992 90 T CA 0.470 62.556 62.100 -0.024 0.000 4.068 90 T CB -0.465 68.379 68.868 -0.040 0.000 2.298 90 T HN 0.157 nan 8.240 nan 0.000 0.397 91 V N 5.231 125.153 119.914 0.014 0.000 2.530 91 V HA 0.469 4.590 4.120 0.000 0.000 0.282 91 V C 1.550 177.647 176.094 0.004 0.000 1.048 91 V CA 0.262 62.580 62.300 0.031 0.000 0.997 91 V CB 1.344 33.231 31.823 0.106 0.000 0.987 91 V HN 1.185 nan 8.190 nan 0.000 0.477 92 T N 2.653 117.200 114.554 -0.011 0.000 3.440 92 T HA 0.346 4.696 4.350 0.000 0.000 0.308 92 T C 0.789 175.475 174.700 -0.023 0.000 1.249 92 T CA 0.227 62.315 62.100 -0.020 0.000 0.903 92 T CB 0.825 69.680 68.868 -0.022 0.000 2.240 92 T HN 0.215 nan 8.240 nan 0.000 0.546 93 V N -0.191 119.713 119.914 -0.017 0.000 3.431 93 V HA 0.251 4.371 4.120 0.000 0.000 0.255 93 V C 2.327 178.413 176.094 -0.014 0.000 1.403 93 V CA 0.158 62.460 62.300 0.003 0.000 1.101 93 V CB -0.252 31.605 31.823 0.057 0.000 0.891 93 V HN 0.703 nan 8.190 nan 0.000 0.446 94 E N 1.195 121.386 120.200 -0.015 0.000 2.339 94 E HA -0.208 4.142 4.350 0.000 0.000 0.201 94 E C 1.976 178.554 176.600 -0.037 0.000 1.015 94 E CA 1.253 57.649 56.400 -0.007 0.000 0.841 94 E CB -0.159 29.537 29.700 -0.008 0.000 0.754 94 E HN 0.519 nan 8.360 nan 0.000 0.508 95 I N -0.253 120.238 120.570 -0.132 0.000 2.208 95 I HA -0.220 3.950 4.170 0.000 0.000 0.245 95 I C 0.581 176.557 176.117 -0.235 0.000 1.097 95 I CA 1.106 62.244 61.300 -0.269 0.000 1.363 95 I CB -1.197 36.473 38.000 -0.550 0.000 1.051 95 I HN -0.046 nan 8.210 nan 0.000 0.413 96 F N 3.088 123.048 119.950 0.016 0.000 2.350 96 F HA 0.398 4.925 4.527 0.000 0.000 0.365 96 F C 0.796 176.601 175.800 0.009 0.000 1.122 96 F CA -1.187 56.817 58.000 0.007 0.000 1.139 96 F CB 0.265 39.265 39.000 -0.000 0.000 1.220 96 F HN -0.123 nan 8.300 nan 0.000 0.499 97 K N 4.597 125.125 120.400 0.213 0.000 2.249 97 K HA 0.306 4.626 4.320 0.000 0.000 0.280 97 K C -2.481 174.174 176.600 0.091 0.000 1.033 97 K CA -1.749 54.609 56.287 0.118 0.000 0.946 97 K CB 0.521 33.073 32.500 0.085 0.000 1.005 97 K HN 0.211 nan 8.250 nan 0.000 0.469 98 P HA -0.091 nan 4.420 nan 0.000 0.256 98 P C 0.385 177.699 177.300 0.024 0.000 1.189 98 P CA 0.844 63.965 63.100 0.036 0.000 0.808 98 P CB 0.334 32.053 31.700 0.031 0.000 0.793 99 G N 2.645 111.450 108.800 0.008 0.000 3.675 99 G HA2 -0.122 3.838 3.960 0.000 0.000 0.206 99 G HA3 -0.122 3.838 3.960 0.000 0.000 0.206 99 G C -0.071 174.822 174.900 -0.011 0.000 1.086 99 G CA -0.480 44.621 45.100 0.002 0.000 0.894 99 G HN 0.474 nan 8.290 nan 0.000 0.412 100 E N 1.097 121.295 120.200 -0.003 0.000 2.438 100 E HA 0.405 4.755 4.350 0.000 0.000 0.261 100 E C 0.039 176.590 176.600 -0.081 0.000 1.103 100 E CA 0.112 56.501 56.400 -0.018 0.000 0.959 100 E CB 0.447 30.165 29.700 0.029 0.000 0.958 100 E HN 0.060 nan 8.360 nan 0.000 0.447 101 R N 0.973 121.424 120.500 -0.081 0.000 2.407 101 R HA 0.388 4.728 4.340 0.000 0.000 0.303 101 R C -0.569 175.634 176.300 -0.162 0.000 0.981 101 R CA -0.711 55.324 56.100 -0.107 0.000 0.905 101 R CB 1.170 31.431 30.300 -0.064 0.000 1.099 101 R HN 0.460 nan 8.270 nan 0.000 0.459 102 V N -1.003 118.788 119.914 -0.204 0.000 3.074 102 V HA 0.660 4.780 4.120 0.000 0.000 0.314 102 V C -0.965 175.037 176.094 -0.154 0.000 1.117 102 V CA -0.985 61.166 62.300 -0.248 0.000 1.014 102 V CB 2.895 34.456 31.823 -0.437 0.000 1.057 102 V HN 0.531 nan 8.190 nan 0.000 0.438 103 D N 2.202 122.527 120.400 -0.125 0.000 2.440 103 D HA 0.535 5.175 4.640 0.000 0.000 0.239 103 D C -0.540 175.715 176.300 -0.075 0.000 1.084 103 D CA -0.054 53.898 54.000 -0.081 0.000 0.843 103 D CB 1.767 42.535 40.800 -0.054 0.000 1.097 103 D HN 0.550 nan 8.370 nan 0.000 0.531 104 V N 2.435 122.306 119.914 -0.072 0.000 2.370 104 V HA 0.352 4.472 4.120 0.000 0.000 0.279 104 V C 0.652 176.717 176.094 -0.048 0.000 1.029 104 V CA -0.349 61.915 62.300 -0.060 0.000 0.870 104 V CB 1.459 33.244 31.823 -0.064 0.000 0.984 104 V HN 0.433 nan 8.190 nan 0.000 0.451 105 T N 3.698 118.228 114.554 -0.041 0.000 2.907 105 T HA 0.801 5.151 4.350 0.000 0.000 0.284 105 T C 0.435 175.107 174.700 -0.046 0.000 1.004 105 T CA 0.005 62.081 62.100 -0.040 0.000 1.063 105 T CB 1.788 70.638 68.868 -0.031 0.000 0.992 105 T HN 1.062 nan 8.240 nan 0.000 0.483 106 G N 0.294 109.063 108.800 -0.051 0.000 2.619 106 G HA2 0.537 4.497 3.960 0.000 0.000 0.305 106 G HA3 0.537 4.497 3.960 0.000 0.000 0.305 106 G C -1.370 173.493 174.900 -0.061 0.000 1.330 106 G CA -0.611 44.454 45.100 -0.058 0.000 0.789 106 G HN 0.569 nan 8.290 nan 0.000 0.487 107 T N 1.656 116.171 114.554 -0.065 0.000 2.874 107 T HA 0.503 4.853 4.350 0.000 0.000 0.321 107 T C 0.555 175.207 174.700 -0.081 0.000 1.075 107 T CA -0.093 61.966 62.100 -0.069 0.000 0.966 107 T CB 0.470 69.303 68.868 -0.058 0.000 1.001 107 T HN 1.015 nan 8.240 nan 0.000 0.476 108 S N 4.215 119.853 115.700 -0.105 0.000 2.626 108 S HA 0.035 4.505 4.470 0.000 0.000 0.303 108 S C 0.299 174.821 174.600 -0.129 0.000 1.256 108 S CA -0.420 57.700 58.200 -0.133 0.000 1.069 108 S CB -0.051 63.028 63.200 -0.202 0.000 0.807 108 S HN 0.560 nan 8.310 nan 0.000 0.500 109 K N 2.309 122.646 120.400 -0.104 0.000 2.530 109 K HA 0.041 4.361 4.320 0.000 0.000 0.280 109 K C 0.903 177.434 176.600 -0.114 0.000 1.004 109 K CA 0.687 56.924 56.287 -0.083 0.000 1.071 109 K CB -0.038 32.426 32.500 -0.060 0.000 0.876 109 K HN 0.825 nan 8.250 nan 0.000 0.487 110 G N 2.778 111.525 108.800 -0.087 0.000 2.365 110 G HA2 0.040 4.000 3.960 0.000 0.000 0.293 110 G HA3 0.040 4.000 3.960 0.000 0.000 0.293 110 G C 0.457 175.308 174.900 -0.082 0.000 1.128 110 G CA -0.442 44.594 45.100 -0.108 0.000 0.971 110 G HN 0.618 nan 8.290 nan 0.000 0.422 111 R N 1.735 122.170 120.500 -0.110 0.000 2.299 111 R HA 0.263 4.603 4.340 0.000 0.000 0.197 111 R C 1.772 178.070 176.300 -0.003 0.000 0.971 111 R CA 0.968 57.061 56.100 -0.012 0.000 1.030 111 R CB 0.003 30.380 30.300 0.128 0.000 0.932 111 R HN 0.946 nan 8.270 nan 0.000 0.477 112 G N 0.666 109.429 108.800 -0.062 0.000 2.642 112 G HA2 -0.344 3.616 3.960 0.000 0.000 0.231 112 G HA3 -0.344 3.616 3.960 0.000 0.000 0.231 112 G C -0.417 174.568 174.900 0.142 0.000 1.338 112 G CA -0.371 44.770 45.100 0.068 0.000 0.883 112 G HN 0.309 nan 8.290 nan 0.000 0.570 113 F N 2.320 122.300 119.950 0.050 0.000 2.556 113 F HA 0.462 4.989 4.527 0.000 0.000 0.344 113 F C 1.069 176.858 175.800 -0.019 0.000 1.255 113 F CA -0.196 57.827 58.000 0.038 0.000 1.091 113 F CB -0.482 38.543 39.000 0.043 0.000 1.325 113 F HN 0.815 nan 8.300 nan 0.000 0.627 114 A N 4.868 127.831 122.820 0.238 0.000 2.301 114 A HA 0.596 4.916 4.320 0.000 0.000 0.312 114 A C 0.312 177.841 177.584 -0.092 0.000 1.182 114 A CA -0.137 51.890 52.037 -0.016 0.000 0.826 114 A CB 0.744 19.684 19.000 -0.099 0.000 1.134 114 A HN 0.808 nan 8.150 nan 0.000 0.501 115 G N 0.171 108.850 108.800 -0.202 0.000 2.537 115 G HA2 0.453 4.413 3.960 0.000 0.000 0.273 115 G HA3 0.453 4.413 3.960 0.000 0.000 0.273 115 G C 0.228 175.000 174.900 -0.214 0.000 1.189 115 G CA -0.207 44.760 45.100 -0.223 0.000 0.881 115 G HN 1.252 nan 8.290 nan 0.000 0.535 116 V N 3.297 123.092 119.914 -0.198 0.000 2.928 116 V HA 0.213 4.333 4.120 0.000 0.000 0.307 116 V C 1.072 177.044 176.094 -0.203 0.000 1.105 116 V CA 1.490 63.632 62.300 -0.263 0.000 1.223 116 V CB 0.551 32.073 31.823 -0.502 0.000 0.930 116 V HN 1.328 nan 8.190 nan 0.000 0.499 117 M N 4.081 123.605 119.600 -0.126 0.000 2.769 117 M HA -0.136 4.344 4.480 0.000 0.000 0.222 117 M C 0.203 176.446 176.300 -0.094 0.000 0.471 117 M CA 1.623 56.928 55.300 0.008 0.000 0.713 117 M CB -1.168 31.455 32.600 0.038 0.000 2.645 117 M HN 0.879 nan 8.290 nan 0.000 0.688 118 K N -0.730 119.547 120.400 -0.205 0.000 1.927 118 K HA 0.156 4.476 4.320 0.000 0.000 0.127 118 K C 0.970 177.163 176.600 -0.680 0.000 2.420 118 K CA 0.510 56.602 56.287 -0.325 0.000 1.187 118 K CB -0.478 31.850 32.500 -0.286 0.000 2.694 118 K HN 0.441 nan 8.250 nan 0.000 0.406 119 R N -0.350 119.715 120.500 -0.725 0.000 2.127 119 R HA 0.076 4.416 4.340 0.000 0.000 0.217 119 R C 0.505 176.168 176.300 -1.062 0.000 1.074 119 R CA 1.398 56.798 56.100 -1.167 0.000 0.991 119 R CB 0.121 29.928 30.300 -0.823 0.000 0.895 119 R HN 0.263 nan 8.270 nan 0.000 0.450 120 W N -0.343 120.791 121.300 -0.276 0.000 2.007 120 W HA 0.317 4.977 4.660 0.000 0.000 0.301 120 W C -0.375 176.207 176.519 0.105 0.000 0.887 120 W CA -0.823 56.479 57.345 -0.071 0.000 1.625 120 W CB -0.217 29.194 29.460 -0.083 0.000 1.078 120 W HN 0.004 nan 8.180 nan 0.000 0.502 121 N N 1.387 120.186 118.700 0.164 0.000 2.607 121 N HA -0.234 4.506 4.740 0.000 0.000 0.285 121 N C -0.558 175.169 175.510 0.360 0.000 1.151 121 N CA 0.594 53.750 53.050 0.176 0.000 0.749 121 N CB -0.849 37.710 38.487 0.120 0.000 0.923 121 N HN -0.040 nan 8.380 nan 0.000 0.552 122 F N 0.050 120.035 119.950 0.058 0.000 2.321 122 F HA 0.660 5.187 4.527 0.000 0.000 0.318 122 F C 1.664 177.482 175.800 0.029 0.000 1.129 122 F CA -0.378 57.653 58.000 0.052 0.000 1.074 122 F CB 0.237 39.270 39.000 0.056 0.000 1.432 122 F HN 0.252 nan 8.300 nan 0.000 0.502 123 A N 0.453 123.349 122.820 0.127 0.000 1.887 123 A HA 0.439 4.759 4.320 0.000 0.000 0.212 123 A C 1.383 179.026 177.584 0.098 0.000 1.198 123 A CA 1.127 53.198 52.037 0.056 0.000 0.628 123 A CB -1.243 17.739 19.000 -0.030 0.000 0.847 123 A HN 1.379 nan 8.150 nan 0.000 0.449 124 G N -1.810 107.075 108.800 0.142 0.000 2.512 124 G HA2 0.245 4.205 3.960 0.000 0.000 0.254 124 G HA3 0.245 4.205 3.960 0.000 0.000 0.254 124 G C 0.502 175.464 174.900 0.103 0.000 1.199 124 G CA -0.043 45.142 45.100 0.141 0.000 0.941 124 G HN 1.673 nan 8.290 nan 0.000 0.569 125 G N -0.033 108.834 108.800 0.111 0.000 2.788 125 G HA2 0.856 4.816 3.960 0.000 0.000 0.293 125 G HA3 0.856 4.816 3.960 0.000 0.000 0.293 125 G C -2.641 172.333 174.900 0.123 0.000 1.305 125 G CA -0.130 45.030 45.100 0.100 0.000 1.005 125 G HN 0.849 nan 8.290 nan 0.000 0.496 126 P HA 0.272 nan 4.420 nan 0.000 0.280 126 P C -0.471 176.943 177.300 0.189 0.000 1.244 126 P CA -0.260 62.921 63.100 0.135 0.000 0.784 126 P CB 2.051 33.831 31.700 0.132 0.000 0.913 127 D N 0.349 120.795 120.400 0.076 0.000 2.221 127 D HA -0.106 4.534 4.640 0.000 0.000 0.204 127 D C 1.419 177.761 176.300 0.070 0.000 0.982 127 D CA 1.539 55.499 54.000 -0.067 0.000 0.857 127 D CB 0.224 40.988 40.800 -0.060 0.000 0.934 127 D HN 0.524 nan 8.370 nan 0.000 0.475 128 S N -2.696 113.104 115.700 0.165 0.000 3.848 128 S HA 0.410 4.880 4.470 0.000 0.000 0.266 128 S C 0.624 175.360 174.600 0.226 0.000 1.050 128 S CA 0.022 58.335 58.200 0.188 0.000 1.322 128 S CB 1.619 64.858 63.200 0.066 0.000 1.264 128 S HN 0.158 nan 8.310 nan 0.000 0.751 129 H N 0.230 119.357 119.070 0.094 0.000 1.453 129 H HA -0.233 4.323 4.556 0.000 0.000 0.090 129 H C 1.317 176.683 175.328 0.062 0.000 0.584 129 H CA 2.316 58.403 56.048 0.065 0.000 1.901 129 H CB -1.743 28.046 29.762 0.046 0.000 2.257 129 H HN 0.911 nan 8.280 nan 0.000 0.961 130 G N 0.514 109.445 108.800 0.219 0.000 2.522 130 G HA2 0.361 4.321 3.960 0.000 0.000 0.223 130 G HA3 0.361 4.321 3.960 0.000 0.000 0.223 130 G C 0.338 175.288 174.900 0.083 0.000 1.565 130 G CA 0.297 45.465 45.100 0.112 0.000 1.053 130 G HN 0.847 nan 8.290 nan 0.000 0.547 131 A N -2.159 120.674 122.820 0.022 0.000 2.409 131 A HA 0.339 4.659 4.320 0.000 0.000 0.246 131 A C 0.846 178.399 177.584 -0.052 0.000 1.099 131 A CA 0.334 52.361 52.037 -0.016 0.000 0.789 131 A CB 0.055 19.008 19.000 -0.078 0.000 1.053 131 A HN 0.819 nan 8.150 nan 0.000 0.503 132 H N -0.963 117.996 119.070 -0.184 0.000 2.923 132 H HA 0.293 4.849 4.556 0.000 0.000 0.268 132 H C -0.147 174.915 175.328 -0.442 0.000 1.148 132 H CA 0.149 56.039 56.048 -0.263 0.000 1.146 132 H CB 0.272 30.096 29.762 0.103 0.000 1.607 132 H HN 0.641 nan 8.280 nan 0.000 0.566 133 K N 1.261 121.459 120.400 -0.336 0.000 3.167 133 K HA 0.222 4.542 4.320 0.000 0.000 0.208 133 K C -0.617 175.794 176.600 -0.316 0.000 1.159 133 K CA -0.062 56.079 56.287 -0.243 0.000 1.018 133 K CB 0.143 32.578 32.500 -0.109 0.000 0.927 133 K HN 0.166 nan 8.250 nan 0.000 0.476 134 I N -2.839 117.496 120.570 -0.392 0.000 3.337 134 I HA 0.070 4.240 4.170 0.000 0.000 0.321 134 I C 0.730 176.813 176.117 -0.057 0.000 1.413 134 I CA -0.444 60.720 61.300 -0.226 0.000 0.881 134 I CB -0.283 37.594 38.000 -0.205 0.000 1.976 134 I HN 0.098 nan 8.210 nan 0.000 0.715 135 H N 2.354 121.433 119.070 0.015 0.000 2.353 135 H HA 0.152 4.708 4.556 0.000 0.000 0.300 135 H C 1.072 176.420 175.328 0.033 0.000 1.090 135 H CA 1.482 57.520 56.048 -0.016 0.000 1.327 135 H CB 0.196 29.891 29.762 -0.112 0.000 1.383 135 H HN 0.439 nan 8.280 nan 0.000 0.508 136 R N 0.337 120.947 120.500 0.184 0.000 2.629 136 R HA 0.149 4.489 4.340 0.000 0.000 0.386 136 R C -0.136 176.178 176.300 0.023 0.000 1.071 136 R CA -0.179 55.968 56.100 0.078 0.000 1.104 136 R CB 0.802 31.104 30.300 0.004 0.000 1.370 136 R HN 0.286 nan 8.270 nan 0.000 0.574 137 H N 1.856 120.949 119.070 0.038 0.000 2.615 137 H HA 0.076 4.632 4.556 0.000 0.000 0.363 137 H C -1.225 174.161 175.328 0.097 0.000 1.148 137 H CA -1.183 54.887 56.048 0.038 0.000 1.401 137 H CB 1.625 31.394 29.762 0.011 0.000 1.461 137 H HN -0.042 nan 8.280 nan 0.000 0.588 138 P HA -0.035 nan 4.420 nan 0.000 0.217 138 P C 0.842 178.289 177.300 0.246 0.000 1.151 138 P CA 1.441 64.698 63.100 0.262 0.000 0.828 138 P CB 0.942 32.739 31.700 0.161 0.000 0.788 139 G N 0.009 108.924 108.800 0.193 0.000 2.520 139 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 139 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 139 G C -0.126 174.830 174.900 0.095 0.000 1.161 139 G CA 0.068 45.240 45.100 0.119 0.000 0.946 139 G HN 0.548 nan 8.290 nan 0.000 0.565 140 S N 0.204 115.943 115.700 0.064 0.000 2.593 140 S HA 0.567 5.037 4.470 0.000 0.000 0.269 140 S C 1.276 175.915 174.600 0.065 0.000 1.334 140 S CA 0.534 58.763 58.200 0.048 0.000 1.015 140 S CB 0.262 63.478 63.200 0.026 0.000 0.912 140 S HN 1.644 nan 8.310 nan 0.000 0.541 141 I N 0.211 120.809 120.570 0.048 0.000 3.820 141 I HA 0.617 4.787 4.170 0.000 0.000 0.323 141 I C 0.279 176.401 176.117 0.009 0.000 1.482 141 I CA -0.555 60.777 61.300 0.053 0.000 1.048 141 I CB 0.061 38.093 38.000 0.053 0.000 1.436 141 I HN 0.701 nan 8.210 nan 0.000 0.575 142 G N 0.922 109.718 108.800 -0.007 0.000 2.348 142 G HA2 0.356 4.316 3.960 0.000 0.000 0.296 142 G HA3 0.356 4.316 3.960 0.000 0.000 0.296 142 G C -2.050 172.824 174.900 -0.044 0.000 1.258 142 G CA -0.738 44.320 45.100 -0.070 0.000 0.868 142 G HN 0.320 nan 8.290 nan 0.000 0.488 143 N N -1.076 117.581 118.700 -0.071 0.000 3.002 143 N HA 0.554 5.294 4.740 0.000 0.000 0.331 143 N C 0.622 176.108 175.510 -0.041 0.000 1.384 143 N CA -1.089 51.937 53.050 -0.040 0.000 0.780 143 N CB 1.636 40.101 38.487 -0.037 0.000 1.492 143 N HN 0.293 nan 8.380 nan 0.000 0.608 144 R N 0.897 121.380 120.500 -0.028 0.000 0.907 144 R HA 0.183 4.523 4.340 0.000 0.000 0.051 144 R C 1.253 177.534 176.300 -0.032 0.000 0.449 144 R CA 0.109 56.193 56.100 -0.025 0.000 2.146 144 R CB -0.295 29.995 30.300 -0.017 0.000 0.497 144 R HN 0.439 nan 8.270 nan 0.000 0.796 145 K N 0.951 121.336 120.400 -0.025 0.000 2.223 145 K HA -0.100 4.220 4.320 0.000 0.000 0.223 145 K C 0.721 177.301 176.600 -0.033 0.000 0.844 145 K CA 1.364 57.635 56.287 -0.026 0.000 1.014 145 K CB -1.278 31.212 32.500 -0.018 0.000 0.655 145 K HN 0.741 nan 8.250 nan 0.000 0.737 146 T N 1.909 116.448 114.554 -0.025 0.000 2.765 146 T HA -0.029 4.321 4.350 0.000 0.000 0.275 146 T C -1.280 173.397 174.700 -0.037 0.000 1.007 146 T CA -0.871 61.214 62.100 -0.025 0.000 1.175 146 T CB 0.422 69.283 68.868 -0.012 0.000 0.993 146 T HN 0.232 nan 8.240 nan 0.000 0.510 147 P HA 0.095 nan 4.420 nan 0.000 0.217 147 P C 1.370 178.631 177.300 -0.065 0.000 1.151 147 P CA 1.586 64.647 63.100 -0.065 0.000 0.828 147 P CB -0.443 31.190 31.700 -0.112 0.000 0.788 148 G N 0.342 109.094 108.800 -0.080 0.000 2.213 148 G HA2 -0.201 3.759 3.960 0.000 0.000 0.226 148 G HA3 -0.201 3.759 3.960 0.000 0.000 0.226 148 G C 0.503 175.357 174.900 -0.076 0.000 0.992 148 G CA 0.320 45.382 45.100 -0.064 0.000 0.632 148 G HN 0.645 nan 8.290 nan 0.000 0.511 149 R N -0.995 119.438 120.500 -0.112 0.000 3.067 149 R HA 0.885 5.225 4.340 0.000 0.000 0.222 149 R C -0.851 175.339 176.300 -0.183 0.000 1.551 149 R CA -0.634 55.396 56.100 -0.116 0.000 1.034 149 R CB 1.085 31.328 30.300 -0.094 0.000 1.889 149 R HN 0.308 nan 8.270 nan 0.000 0.526 150 V N 0.893 120.708 119.914 -0.165 0.000 2.709 150 V HA 0.288 4.408 4.120 0.000 0.000 0.308 150 V C -1.188 174.820 176.094 -0.143 0.000 1.062 150 V CA -0.938 61.250 62.300 -0.187 0.000 0.901 150 V CB 1.603 33.385 31.823 -0.069 0.000 1.003 150 V HN 0.477 nan 8.190 nan 0.000 0.425 151 Y N 2.775 123.070 120.300 -0.008 0.000 2.712 151 Y HA 0.123 4.673 4.550 0.000 0.000 0.333 151 Y C 0.728 176.620 175.900 -0.013 0.000 1.225 151 Y CA 0.201 58.293 58.100 -0.013 0.000 1.499 151 Y CB 0.151 38.597 38.460 -0.023 0.000 1.288 151 Y HN 0.582 nan 8.280 nan 0.000 0.575 152 K N 1.528 122.026 120.400 0.162 0.000 2.230 152 K HA 0.384 4.704 4.320 0.000 0.000 0.253 152 K C 0.726 177.372 176.600 0.077 0.000 1.008 152 K CA 0.500 56.840 56.287 0.089 0.000 0.910 152 K CB 0.217 32.757 32.500 0.067 0.000 0.994 152 K HN 0.870 nan 8.250 nan 0.000 0.495 153 G N 2.243 111.073 108.800 0.051 0.000 2.386 153 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 153 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 153 G C -0.536 174.356 174.900 -0.013 0.000 0.979 153 G CA 0.891 46.008 45.100 0.028 0.000 1.193 153 G HN 0.587 nan 8.290 nan 0.000 0.508 154 K N -0.034 120.362 120.400 -0.006 0.000 2.110 154 K HA 0.558 4.878 4.320 0.000 0.000 0.263 154 K C 0.582 177.065 176.600 -0.195 0.000 0.975 154 K CA -0.779 55.480 56.287 -0.047 0.000 0.895 154 K CB 0.634 33.151 32.500 0.029 0.000 1.060 154 K HN 0.152 nan 8.250 nan 0.000 0.448 155 K N 4.027 124.193 120.400 -0.390 0.000 2.310 155 K HA 0.221 4.541 4.320 0.000 0.000 0.290 155 K C -0.391 175.928 176.600 -0.469 0.000 1.077 155 K CA 0.270 55.982 56.287 -0.958 0.000 0.922 155 K CB 0.492 32.260 32.500 -1.221 0.000 1.057 155 K HN 0.517 nan 8.250 nan 0.000 0.479 156 M N 1.115 120.673 119.600 -0.071 0.000 2.704 156 M HA 0.416 4.896 4.480 0.000 0.000 0.284 156 M C -0.616 175.852 176.300 0.280 0.000 1.275 156 M CA -1.096 54.249 55.300 0.075 0.000 0.811 156 M CB 1.876 34.529 32.600 0.088 0.000 1.741 156 M HN 0.535 nan 8.290 nan 0.000 0.458 157 A N 0.485 123.401 122.820 0.160 0.000 2.445 157 A HA 0.719 5.039 4.320 0.000 0.000 0.242 157 A C 0.251 178.096 177.584 0.435 0.000 1.075 157 A CA 0.629 52.789 52.037 0.205 0.000 0.777 157 A CB -0.219 18.823 19.000 0.071 0.000 1.013 157 A HN 0.975 nan 8.150 nan 0.000 0.493 158 G N -0.305 108.822 108.800 0.544 0.000 2.313 158 G HA2 0.368 4.328 3.960 0.000 0.000 0.296 158 G HA3 0.368 4.328 3.960 0.000 0.000 0.296 158 G C -0.818 174.237 174.900 0.259 0.000 1.356 158 G CA -0.611 44.687 45.100 0.330 0.000 0.833 158 G HN 1.119 nan 8.290 nan 0.000 0.552 159 H N -0.513 118.514 119.070 -0.073 0.000 3.064 159 H HA 0.246 4.802 4.556 0.000 0.000 0.329 159 H C -1.341 174.039 175.328 0.086 0.000 1.020 159 H CA 1.131 57.177 56.048 -0.003 0.000 1.402 159 H CB 0.522 30.224 29.762 -0.099 0.000 1.379 159 H HN 0.584 nan 8.280 nan 0.000 0.594 160 Y N 4.427 124.426 120.300 -0.502 0.000 2.401 160 Y HA 0.413 4.963 4.550 0.000 0.000 0.330 160 Y C -0.280 175.361 175.900 -0.432 0.000 1.071 160 Y CA 0.580 58.443 58.100 -0.395 0.000 1.049 160 Y CB 0.974 39.252 38.460 -0.302 0.000 1.239 160 Y HN 1.052 nan 8.280 nan 0.000 0.437 161 G N 2.702 111.017 108.800 -0.807 0.000 2.342 161 G HA2 0.398 4.358 3.960 0.000 0.000 0.220 161 G HA3 0.398 4.358 3.960 0.000 0.000 0.220 161 G C -0.085 174.608 174.900 -0.344 0.000 1.243 161 G CA -0.278 44.442 45.100 -0.633 0.000 1.083 161 G HN 1.940 nan 8.290 nan 0.000 0.500 162 A N -0.135 122.559 122.820 -0.210 0.000 1.999 162 A HA 0.304 4.624 4.320 0.000 0.000 0.261 162 A C 0.630 178.177 177.584 -0.062 0.000 1.316 162 A CA 3.525 55.512 52.037 -0.083 0.000 0.752 162 A CB -1.650 17.364 19.000 0.022 0.000 1.166 162 A HN 2.387 nan 8.150 nan 0.000 0.311 163 E N -1.052 119.087 120.200 -0.102 0.000 2.415 163 E HA 0.590 4.940 4.350 0.000 0.000 0.271 163 E C -0.242 176.310 176.600 -0.080 0.000 1.094 163 E CA -1.183 55.170 56.400 -0.080 0.000 0.881 163 E CB 0.511 30.158 29.700 -0.088 0.000 1.581 163 E HN 0.420 nan 8.360 nan 0.000 0.460 164 R N 1.347 121.810 120.500 -0.062 0.000 2.291 164 R HA 0.341 4.681 4.340 0.000 0.000 0.333 164 R C -1.164 175.101 176.300 -0.058 0.000 1.082 164 R CA -0.129 55.940 56.100 -0.053 0.000 0.948 164 R CB 0.244 30.521 30.300 -0.037 0.000 1.009 164 R HN 0.344 nan 8.270 nan 0.000 0.460 165 V N 3.300 123.178 119.914 -0.061 0.000 2.769 165 V HA 0.368 4.488 4.120 0.000 0.000 0.312 165 V C -0.102 175.964 176.094 -0.047 0.000 1.061 165 V CA -0.685 61.580 62.300 -0.058 0.000 0.931 165 V CB 2.390 34.169 31.823 -0.072 0.000 1.010 165 V HN 0.745 nan 8.190 nan 0.000 0.433 166 T N 2.350 116.880 114.554 -0.039 0.000 3.504 166 T HA 0.172 4.522 4.350 0.000 0.000 0.286 166 T C -0.329 174.349 174.700 -0.036 0.000 1.530 166 T CA -0.158 61.921 62.100 -0.036 0.000 1.652 166 T CB 0.838 69.689 68.868 -0.029 0.000 0.895 166 T HN 0.493 nan 8.240 nan 0.000 0.674 167 V N 4.388 124.278 119.914 -0.040 0.000 2.584 167 V HA 0.177 4.297 4.120 0.000 0.000 0.303 167 V C 0.159 176.228 176.094 -0.042 0.000 1.035 167 V CA 0.679 62.956 62.300 -0.038 0.000 1.172 167 V CB -0.098 31.700 31.823 -0.041 0.000 0.896 167 V HN 0.651 nan 8.190 nan 0.000 0.486 168 M N 5.261 124.839 119.600 -0.037 0.000 2.706 168 M HA 0.401 4.881 4.480 0.000 0.000 0.304 168 M C 1.045 177.317 176.300 -0.046 0.000 1.217 168 M CA -0.517 54.758 55.300 -0.042 0.000 0.922 168 M CB 0.923 33.504 32.600 -0.032 0.000 1.637 168 M HN 0.727 nan 8.290 nan 0.000 0.492 169 N N 0.082 118.749 118.700 -0.053 0.000 2.681 169 N HA -0.173 4.567 4.740 0.000 0.000 0.250 169 N C -1.221 174.250 175.510 -0.065 0.000 1.133 169 N CA 0.196 53.213 53.050 -0.056 0.000 0.732 169 N CB -0.968 37.495 38.487 -0.039 0.000 1.107 169 N HN 0.393 nan 8.380 nan 0.000 0.559 170 L N 0.822 121.999 121.223 -0.077 0.000 2.483 170 L HA 0.100 4.440 4.340 0.000 0.000 0.275 170 L C 1.129 177.944 176.870 -0.092 0.000 1.220 170 L CA 0.891 55.685 54.840 -0.078 0.000 0.833 170 L CB 0.330 42.339 42.059 -0.083 0.000 1.102 170 L HN 0.167 nan 8.230 nan 0.000 0.490 171 E N 1.018 121.174 120.200 -0.075 0.000 2.216 171 E HA 0.316 4.666 4.350 0.000 0.000 0.279 171 E C -1.309 175.244 176.600 -0.078 0.000 0.997 171 E CA -0.770 55.587 56.400 -0.072 0.000 0.817 171 E CB 1.340 31.012 29.700 -0.047 0.000 1.096 171 E HN 0.339 nan 8.360 nan 0.000 0.393 172 V N 5.937 125.798 119.914 -0.088 0.000 2.405 172 V HA -0.006 4.114 4.120 0.000 0.000 0.264 172 V C 1.221 177.294 176.094 -0.035 0.000 1.048 172 V CA -0.130 62.125 62.300 -0.075 0.000 0.966 172 V CB 0.914 32.685 31.823 -0.086 0.000 1.015 172 V HN 0.659 nan 8.190 nan 0.000 0.477 173 V N 2.663 122.560 119.914 -0.028 0.000 2.488 173 V HA 0.085 4.205 4.120 0.000 0.000 0.246 173 V C 0.592 176.687 176.094 0.001 0.000 1.046 173 V CA 1.353 63.645 62.300 -0.014 0.000 1.053 173 V CB -0.250 31.562 31.823 -0.019 0.000 0.679 173 V HN 0.986 nan 8.190 nan 0.000 0.458 174 D N -1.681 118.722 120.400 0.005 0.000 2.745 174 D HA 0.265 4.905 4.640 0.000 0.000 0.221 174 D C -1.639 174.678 176.300 0.029 0.000 1.237 174 D CA -0.196 53.816 54.000 0.019 0.000 0.781 174 D CB 2.282 43.092 40.800 0.018 0.000 1.575 174 D HN -0.054 nan 8.370 nan 0.000 0.482 175 V N 4.381 124.320 119.914 0.043 0.000 2.487 175 V HA 0.619 4.739 4.120 0.000 0.000 0.298 175 V C -0.675 175.447 176.094 0.047 0.000 1.028 175 V CA -0.564 61.771 62.300 0.057 0.000 0.860 175 V CB 1.274 33.150 31.823 0.089 0.000 0.991 175 V HN 0.552 nan 8.190 nan 0.000 0.427 176 I N 9.806 130.401 120.570 0.043 0.000 2.442 176 I HA 0.376 4.546 4.170 0.000 0.000 0.279 176 I C -1.270 174.868 176.117 0.034 0.000 1.081 176 I CA -1.753 59.568 61.300 0.034 0.000 1.197 176 I CB 1.641 39.659 38.000 0.029 0.000 1.394 176 I HN 0.514 nan 8.210 nan 0.000 0.488 177 P HA -0.255 nan 4.420 nan 0.000 0.216 177 P C 1.413 178.724 177.300 0.019 0.000 1.153 177 P CA 1.477 64.593 63.100 0.026 0.000 0.858 177 P CB 0.449 32.161 31.700 0.020 0.000 0.789 178 E N 0.782 120.992 120.200 0.018 0.000 2.196 178 E HA -0.270 4.080 4.350 0.000 0.000 0.222 178 E C 1.786 178.394 176.600 0.014 0.000 1.072 178 E CA 2.424 58.833 56.400 0.014 0.000 0.902 178 E CB -0.670 29.039 29.700 0.016 0.000 0.780 178 E HN 0.183 nan 8.360 nan 0.000 0.467 179 E N -1.269 118.942 120.200 0.019 0.000 2.562 179 E HA 0.176 4.526 4.350 0.000 0.000 0.214 179 E C -0.588 176.028 176.600 0.027 0.000 0.979 179 E CA 0.306 56.719 56.400 0.020 0.000 1.002 179 E CB 0.627 30.340 29.700 0.022 0.000 1.048 179 E HN 0.338 nan 8.360 nan 0.000 0.488 180 N N 0.570 119.289 118.700 0.031 0.000 2.924 180 N HA -0.128 4.612 4.740 0.000 0.000 0.246 180 N C -1.385 174.163 175.510 0.063 0.000 1.120 180 N CA 0.335 53.411 53.050 0.043 0.000 0.691 180 N CB -0.948 37.560 38.487 0.035 0.000 1.036 180 N HN 0.112 nan 8.380 nan 0.000 0.557 181 L N 0.940 122.197 121.223 0.056 0.000 2.317 181 L HA 0.568 4.908 4.340 0.000 0.000 0.281 181 L C 0.244 177.151 176.870 0.062 0.000 1.024 181 L CA -0.609 54.265 54.840 0.057 0.000 0.810 181 L CB 1.535 43.618 42.059 0.040 0.000 1.240 181 L HN 0.127 nan 8.230 nan 0.000 0.427 182 L N 4.415 125.677 121.223 0.064 0.000 2.342 182 L HA 0.511 4.851 4.340 0.000 0.000 0.276 182 L C -0.923 175.962 176.870 0.024 0.000 0.997 182 L CA -0.315 54.563 54.840 0.063 0.000 0.838 182 L CB 1.394 43.511 42.059 0.098 0.000 1.224 182 L HN 0.314 nan 8.230 nan 0.000 0.416 183 L N 6.185 127.414 121.223 0.011 0.000 2.275 183 L HA 0.650 4.990 4.340 0.000 0.000 0.288 183 L C -0.186 176.666 176.870 -0.031 0.000 1.046 183 L CA -0.224 54.610 54.840 -0.010 0.000 0.805 183 L CB 1.592 43.646 42.059 -0.008 0.000 1.193 183 L HN 0.450 nan 8.230 nan 0.000 0.426 184 V N 0.182 120.071 119.914 -0.042 0.000 2.960 184 V HA 0.539 4.659 4.120 0.000 0.000 0.315 184 V C 0.610 176.673 176.094 -0.052 0.000 1.087 184 V CA -1.239 61.027 62.300 -0.057 0.000 0.982 184 V CB 1.670 33.450 31.823 -0.071 0.000 1.039 184 V HN 0.460 nan 8.190 nan 0.000 0.437 185 K N 2.344 122.712 120.400 -0.054 0.000 3.296 185 K HA 0.152 4.473 4.320 0.000 0.000 0.275 185 K C 1.030 177.602 176.600 -0.047 0.000 0.901 185 K CA 1.118 57.376 56.287 -0.048 0.000 1.049 185 K CB -1.194 31.278 32.500 -0.045 0.000 1.134 185 K HN 1.341 nan 8.250 nan 0.000 0.318 186 G N 0.808 109.580 108.800 -0.047 0.000 3.070 186 G HA2 -0.136 3.824 3.960 0.000 0.000 0.474 186 G HA3 -0.136 3.824 3.960 0.000 0.000 0.474 186 G C -0.305 174.570 174.900 -0.042 0.000 1.537 186 G CA 0.141 45.215 45.100 -0.044 0.000 1.041 186 G HN 1.014 nan 8.290 nan 0.000 0.562 187 A N -2.310 120.487 122.820 -0.039 0.000 1.726 187 A HA 0.336 4.656 4.320 0.000 0.000 0.224 187 A C 0.562 178.122 177.584 -0.041 0.000 1.317 187 A CA 1.307 53.322 52.037 -0.037 0.000 0.685 187 A CB -1.480 17.500 19.000 -0.033 0.000 1.175 187 A HN 2.584 nan 8.150 nan 0.000 0.230 188 V N 5.071 124.960 119.914 -0.043 0.000 2.709 188 V HA 0.853 4.973 4.120 0.000 0.000 0.308 188 V C -1.885 174.180 176.094 -0.048 0.000 1.062 188 V CA -1.338 60.934 62.300 -0.047 0.000 0.901 188 V CB 2.061 33.856 31.823 -0.048 0.000 1.003 188 V HN 0.918 nan 8.190 nan 0.000 0.425 189 P HA 0.224 nan 4.420 nan 0.000 0.273 189 P C 0.388 177.651 177.300 -0.060 0.000 1.248 189 P CA 1.506 64.570 63.100 -0.059 0.000 0.817 189 P CB 0.021 31.684 31.700 -0.062 0.000 0.995 190 G N -0.793 107.967 108.800 -0.067 0.000 2.880 190 G HA2 -0.110 3.850 3.960 0.000 0.000 0.617 190 G HA3 -0.110 3.850 3.960 0.000 0.000 0.617 190 G C -2.789 172.078 174.900 -0.056 0.000 1.493 190 G CA -0.374 44.688 45.100 -0.064 0.000 0.916 190 G HN 0.691 nan 8.290 nan 0.000 0.553 191 P HA 0.218 nan 4.420 nan 0.000 0.282 191 P C 0.050 177.326 177.300 -0.040 0.000 1.287 191 P CA -0.766 62.308 63.100 -0.043 0.000 0.792 191 P CB 0.849 32.526 31.700 -0.039 0.000 1.163 192 N N -1.088 117.592 118.700 -0.033 0.000 2.453 192 N HA 0.156 4.896 4.740 0.000 0.000 0.253 192 N C 1.067 176.558 175.510 -0.031 0.000 1.252 192 N CA 0.811 53.844 53.050 -0.029 0.000 0.917 192 N CB -0.159 38.315 38.487 -0.022 0.000 1.117 192 N HN 0.747 nan 8.380 nan 0.000 0.442 193 G N 0.847 109.628 108.800 -0.032 0.000 2.203 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 193 G C 0.384 175.251 174.900 -0.054 0.000 1.012 193 G CA 0.316 45.395 45.100 -0.035 0.000 0.749 193 G HN 0.791 nan 8.290 nan 0.000 0.512 194 G N -1.151 107.611 108.800 -0.063 0.000 2.477 194 G HA2 0.654 4.614 3.960 0.000 0.000 0.304 194 G HA3 0.654 4.614 3.960 0.000 0.000 0.304 194 G C -0.018 174.815 174.900 -0.113 0.000 1.175 194 G CA -0.452 44.603 45.100 -0.076 0.000 0.907 194 G HN 1.036 nan 8.290 nan 0.000 0.509 195 L N 2.170 123.320 121.223 -0.122 0.000 2.369 195 L HA 0.521 4.861 4.340 0.000 0.000 0.279 195 L C 0.377 177.166 176.870 -0.136 0.000 1.108 195 L CA -0.355 54.382 54.840 -0.171 0.000 0.852 195 L CB 0.578 42.550 42.059 -0.144 0.000 1.169 195 L HN 0.459 nan 8.230 nan 0.000 0.452 196 V N 4.273 124.095 119.914 -0.153 0.000 3.113 196 V HA 0.739 4.859 4.120 0.000 0.000 0.316 196 V C -0.478 175.570 176.094 -0.076 0.000 1.125 196 V CA -0.751 61.491 62.300 -0.096 0.000 1.026 196 V CB 1.946 33.723 31.823 -0.076 0.000 1.080 196 V HN 0.904 nan 8.190 nan 0.000 0.444 197 I N 0.853 121.402 120.570 -0.036 0.000 2.548 197 I HA 0.763 4.933 4.170 0.000 0.000 0.287 197 I C -1.475 174.650 176.117 0.013 0.000 1.103 197 I CA -0.717 60.585 61.300 0.003 0.000 1.049 197 I CB 2.070 40.075 38.000 0.009 0.000 1.232 197 I HN 0.496 nan 8.210 nan 0.000 0.429 198 V N 7.146 127.093 119.914 0.055 0.000 2.439 198 V HA 0.626 4.746 4.120 0.000 0.000 0.282 198 V C 0.271 176.429 176.094 0.106 0.000 1.039 198 V CA -0.311 62.017 62.300 0.047 0.000 0.913 198 V CB 1.501 33.366 31.823 0.070 0.000 0.983 198 V HN 0.818 nan 8.190 nan 0.000 0.460 199 R N 2.071 122.585 120.500 0.022 0.000 2.855 199 R HA 0.461 4.801 4.340 0.000 0.000 0.266 199 R C -0.776 175.523 176.300 -0.002 0.000 1.034 199 R CA -1.019 55.118 56.100 0.061 0.000 0.944 199 R CB 1.703 32.004 30.300 0.002 0.000 1.219 199 R HN 0.789 nan 8.270 nan 0.000 0.474 200 E N 1.034 121.270 120.200 0.060 0.000 2.418 200 E HA -0.002 4.348 4.350 0.000 0.000 0.261 200 E C -0.370 176.215 176.600 -0.025 0.000 1.070 200 E CA 0.152 56.569 56.400 0.029 0.000 0.931 200 E CB 0.796 30.534 29.700 0.063 0.000 0.954 200 E HN 0.456 nan 8.360 nan 0.000 0.439 201 T N 0.855 115.384 114.554 -0.041 0.000 2.914 201 T HA 0.367 4.717 4.350 0.000 0.000 0.313 201 T C -0.476 174.214 174.700 -0.016 0.000 1.137 201 T CA -0.454 61.623 62.100 -0.038 0.000 0.946 201 T CB 0.279 69.117 68.868 -0.051 0.000 1.558 201 T HN 0.407 nan 8.240 nan 0.000 0.565 202 K N 0.644 121.035 120.400 -0.014 0.000 3.098 202 K HA 0.288 4.608 4.320 0.000 0.000 0.170 202 K C 0.147 176.744 176.600 -0.005 0.000 1.106 202 K CA -0.450 55.834 56.287 -0.005 0.000 0.864 202 K CB 1.069 33.567 32.500 -0.002 0.000 1.047 202 K HN 0.410 nan 8.250 nan 0.000 0.609 203 K N 0.079 120.476 120.400 -0.005 0.000 2.067 203 K HA 0.196 4.516 4.320 0.000 0.000 0.203 203 K C 1.166 177.766 176.600 0.001 0.000 1.048 203 K CA 1.509 57.793 56.287 -0.004 0.000 0.954 203 K CB 0.200 32.696 32.500 -0.007 0.000 0.737 203 K HN 0.170 nan 8.250 nan 0.000 0.444 204 A N -0.718 122.105 122.820 0.004 0.000 1.773 204 A HA 0.750 5.070 4.320 0.000 0.000 0.210 204 A C 0.302 177.892 177.584 0.011 0.000 1.775 204 A CA 0.389 52.430 52.037 0.007 0.000 1.157 204 A CB 0.338 19.343 19.000 0.008 0.000 1.119 204 A HN 0.573 nan 8.150 nan 0.000 0.501 205 A N 0.000 122.828 122.820 0.014 0.000 2.254 205 A HA 0.000 4.320 4.320 0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486