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 3e47_1_L DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.068 176.000 0.113 0.000 1.003 -9 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 -9 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 -8 F N 2.836 122.772 119.950 -0.022 0.000 2.438 -8 F HA 0.369 4.896 4.527 0.000 0.000 0.356 -8 F C -0.097 175.682 175.800 -0.036 0.000 1.099 -8 F CA -0.101 57.885 58.000 -0.024 0.000 1.185 -8 F CB 0.409 39.395 39.000 -0.024 0.000 1.115 -8 F HN 0.484 nan 8.300 nan 0.000 0.526 -7 N N 8.129 126.390 118.700 -0.732 0.000 2.457 -7 N HA 0.305 5.045 4.740 0.000 0.000 0.250 -7 N C -1.794 173.036 175.510 -1.133 0.000 0.982 -7 N CA -1.869 50.772 53.050 -0.682 0.000 0.941 -7 N CB 1.320 39.600 38.487 -0.344 0.000 1.120 -7 N HN 0.400 nan 8.380 nan 0.000 0.505 -6 P HA -0.079 nan 4.420 nan 0.000 0.230 -6 P C -0.673 176.146 177.300 -0.801 0.000 1.158 -6 P CA 0.884 63.512 63.100 -0.786 0.000 0.769 -6 P CB 0.142 31.588 31.700 -0.424 0.000 0.807 -5 Y N -0.258 119.656 120.300 -0.643 0.000 2.567 -5 Y HA 0.664 5.214 4.550 0.000 0.000 0.333 -5 Y C 1.188 176.539 175.900 -0.916 0.000 1.106 -5 Y CA -0.587 56.865 58.100 -1.079 0.000 1.157 -5 Y CB 1.984 39.901 38.460 -0.905 0.000 1.277 -5 Y HN -0.141 nan 8.280 nan 0.000 0.490 -4 G N 0.071 108.346 108.800 -0.875 0.000 2.660 -4 G HA2 0.414 4.374 3.960 0.000 0.000 0.290 -4 G HA3 0.414 4.374 3.960 0.000 0.000 0.290 -4 G C -2.398 172.537 174.900 0.059 0.000 1.432 -4 G CA -0.633 44.354 45.100 -0.188 0.000 0.807 -4 G HN 0.412 nan 8.290 nan 0.000 0.485 -3 D N -1.144 119.327 120.400 0.120 0.000 2.593 -3 D HA 0.324 4.964 4.640 0.000 0.000 0.251 -3 D C -0.166 176.227 176.300 0.156 0.000 1.140 -3 D CA -0.650 53.446 54.000 0.160 0.000 0.855 -3 D CB 1.390 42.242 40.800 0.086 0.000 1.267 -3 D HN 0.277 nan 8.370 nan 0.000 0.532 -2 N N 2.075 120.880 118.700 0.174 0.000 2.238 -2 N HA 0.399 5.139 4.740 0.000 0.000 0.222 -2 N C 0.737 176.297 175.510 0.084 0.000 1.133 -2 N CA -0.124 52.996 53.050 0.116 0.000 0.854 -2 N CB 1.081 39.630 38.487 0.103 0.000 1.041 -2 N HN 0.617 nan 8.380 nan 0.000 0.510 2 T N 0.356 114.922 114.554 0.020 0.000 1.407 2 T HA 0.043 4.393 4.350 0.000 0.000 0.727 2 T C -0.962 173.815 174.700 0.128 0.000 1.074 2 T CA -0.220 61.868 62.100 -0.020 0.000 3.655 2 T CB -0.240 68.520 68.868 -0.179 0.000 2.234 2 T HN 0.430 nan 8.240 nan 0.000 0.421 3 I N -0.511 120.102 120.570 0.072 0.000 2.934 3 I HA 0.976 5.146 4.170 0.000 0.000 0.306 3 I C -1.541 174.657 176.117 0.136 0.000 1.110 3 I CA -1.497 59.899 61.300 0.161 0.000 1.019 3 I CB 2.129 40.153 38.000 0.041 0.000 1.227 3 I HN 0.631 nan 8.210 nan 0.000 0.434 4 L N 2.750 124.100 121.223 0.211 0.000 2.493 4 L HA 0.897 5.237 4.340 0.000 0.000 0.265 4 L C -0.738 176.198 176.870 0.110 0.000 0.954 4 L CA 0.032 54.968 54.840 0.160 0.000 0.844 4 L CB 2.017 44.253 42.059 0.296 0.000 1.302 4 L HN 0.894 nan 8.230 nan 0.000 0.405 5 G N 5.502 114.340 108.800 0.063 0.000 2.544 5 G HA2 0.694 4.654 3.960 0.000 0.000 0.313 5 G HA3 0.694 4.654 3.960 0.000 0.000 0.313 5 G C -1.351 173.566 174.900 0.029 0.000 1.316 5 G CA -0.354 44.775 45.100 0.049 0.000 0.944 5 G HN 0.562 nan 8.290 nan 0.000 0.489 6 I N 1.697 122.283 120.570 0.026 0.000 2.466 6 I HA 0.477 4.647 4.170 0.000 0.000 0.289 6 I C 0.257 176.325 176.117 -0.081 0.000 1.026 6 I CA -0.998 60.300 61.300 -0.003 0.000 1.078 6 I CB 2.353 40.377 38.000 0.040 0.000 1.249 6 I HN 0.555 nan 8.210 nan 0.000 0.429 7 A N 5.160 127.902 122.820 -0.130 0.000 2.260 7 A HA 0.708 5.028 4.320 0.000 0.000 0.312 7 A C 0.497 177.818 177.584 -0.439 0.000 1.321 7 A CA -0.231 51.649 52.037 -0.260 0.000 0.928 7 A CB 0.291 19.171 19.000 -0.200 0.000 1.158 7 A HN 0.856 nan 8.150 nan 0.000 0.542 8 G N 0.816 109.047 108.800 -0.949 0.000 2.485 8 G HA2 0.381 4.341 3.960 0.000 0.000 0.260 8 G HA3 0.381 4.341 3.960 0.000 0.000 0.260 8 G C -0.017 174.392 174.900 -0.819 0.000 1.459 8 G CA -0.439 43.870 45.100 -1.318 0.000 1.060 8 G HN 0.775 nan 8.290 nan 0.000 0.546 9 E N -0.151 119.736 120.200 -0.520 0.000 2.227 9 E HA 0.437 4.787 4.350 0.000 0.000 0.282 9 E C 1.000 177.525 176.600 -0.126 0.000 1.015 9 E CA -0.032 56.180 56.400 -0.313 0.000 0.823 9 E CB 0.461 30.043 29.700 -0.198 0.000 1.081 9 E HN 0.804 nan 8.360 nan 0.000 0.396 10 G N 3.306 112.118 108.800 0.020 0.000 3.624 10 G HA2 -0.285 3.675 3.960 0.000 0.000 0.568 10 G HA3 -0.285 3.675 3.960 0.000 0.000 0.568 10 G C -0.036 174.869 174.900 0.009 0.000 1.071 10 G CA 0.482 45.594 45.100 0.020 0.000 1.123 10 G HN 0.576 nan 8.290 nan 0.000 0.457 11 F N -0.110 119.829 119.950 -0.018 0.000 2.364 11 F HA 0.862 5.389 4.527 0.000 0.000 0.316 11 F C 0.332 176.136 175.800 0.007 0.000 1.133 11 F CA -0.644 57.359 58.000 0.005 0.000 1.051 11 F CB 1.277 40.287 39.000 0.016 0.000 1.342 11 F HN 1.131 nan 8.300 nan 0.000 0.507 12 A N 0.136 122.952 122.820 -0.007 0.000 2.594 12 A HA 0.586 4.906 4.320 0.000 0.000 0.296 12 A C -0.364 177.290 177.584 0.116 0.000 1.061 12 A CA -0.076 51.902 52.037 -0.098 0.000 0.689 12 A CB 1.082 20.041 19.000 -0.068 0.000 1.280 12 A HN 1.682 nan 8.150 nan 0.000 0.406 13 V N -0.550 119.421 119.914 0.096 0.000 3.177 13 V HA 0.279 4.399 4.120 0.000 0.000 0.219 13 V C 1.788 177.930 176.094 0.080 0.000 1.344 13 V CA 1.360 63.735 62.300 0.124 0.000 1.324 13 V CB -1.133 30.792 31.823 0.169 0.000 1.165 13 V HN 1.084 nan 8.190 nan 0.000 0.510 14 K N 1.851 122.380 120.400 0.214 0.000 2.859 14 K HA -0.304 4.016 4.320 0.000 0.000 0.200 14 K C 0.666 177.367 176.600 0.168 0.000 0.923 14 K CA 2.599 58.984 56.287 0.163 0.000 0.831 14 K CB -0.562 31.997 32.500 0.099 0.000 1.414 14 K HN 1.953 nan 8.250 nan 0.000 0.535 15 A N -3.144 119.691 122.820 0.024 0.000 2.440 15 A HA 0.403 4.723 4.320 0.000 0.000 0.680 15 A C -0.186 177.372 177.584 -0.043 0.000 0.170 15 A CA -0.261 51.735 52.037 -0.067 0.000 0.084 15 A CB -1.074 17.816 19.000 -0.184 0.000 3.930 15 A HN 0.840 nan 8.150 nan 0.000 0.544 16 G N 0.464 109.168 108.800 -0.161 0.000 2.702 16 G HA2 0.693 4.653 3.960 0.000 0.000 0.296 16 G HA3 0.693 4.653 3.960 0.000 0.000 0.296 16 G C -1.036 173.828 174.900 -0.061 0.000 1.463 16 G CA 0.396 45.494 45.100 -0.003 0.000 0.890 16 G HN 1.830 nan 8.290 nan 0.000 0.534 17 D N -0.333 120.158 120.400 0.152 0.000 2.361 17 D HA 0.291 4.931 4.640 0.000 0.000 0.239 17 D C 1.237 177.584 176.300 0.079 0.000 1.200 17 D CA 0.301 54.377 54.000 0.127 0.000 0.915 17 D CB 1.101 42.045 40.800 0.241 0.000 1.170 17 D HN 0.527 nan 8.370 nan 0.000 0.444 18 T N -2.619 112.003 114.554 0.114 0.000 3.214 18 T HA 0.122 4.472 4.350 0.000 0.000 0.264 18 T C 0.649 175.382 174.700 0.054 0.000 1.012 18 T CA -0.724 61.413 62.100 0.061 0.000 0.901 18 T CB -0.172 68.803 68.868 0.179 0.000 1.070 18 T HN 0.476 nan 8.240 nan 0.000 0.561 19 R N 1.522 122.068 120.500 0.076 0.000 2.404 19 R HA 0.412 4.752 4.340 0.000 0.000 0.291 19 R C -0.875 175.451 176.300 0.044 0.000 1.025 19 R CA -0.601 55.542 56.100 0.071 0.000 0.991 19 R CB 0.546 30.897 30.300 0.085 0.000 1.053 19 R HN 0.226 nan 8.270 nan 0.000 0.479 20 N N 4.494 123.218 118.700 0.040 0.000 2.399 20 N HA 0.298 5.038 4.740 0.000 0.000 0.284 20 N C -1.243 174.294 175.510 0.045 0.000 1.025 20 N CA -0.525 52.546 53.050 0.035 0.000 0.885 20 N CB 1.283 39.782 38.487 0.020 0.000 1.339 20 N HN 0.598 nan 8.380 nan 0.000 0.487 21 I N -0.543 120.057 120.570 0.049 0.000 3.206 21 I HA 0.699 4.869 4.170 0.000 0.000 0.313 21 I C -0.638 175.511 176.117 0.053 0.000 1.103 21 I CA -0.474 60.853 61.300 0.046 0.000 0.985 21 I CB 2.285 40.303 38.000 0.029 0.000 1.240 21 I HN 0.224 nan 8.210 nan 0.000 0.464 22 T N 2.392 116.975 114.554 0.049 0.000 3.170 22 T HA 0.379 4.729 4.350 0.000 0.000 0.315 22 T C -0.798 173.932 174.700 0.049 0.000 0.967 22 T CA -0.117 62.019 62.100 0.059 0.000 1.024 22 T CB 0.548 69.461 68.868 0.075 0.000 1.018 22 T HN 0.930 nan 8.240 nan 0.000 0.449 23 D N 1.402 121.817 120.400 0.026 0.000 3.845 23 D HA -0.227 4.413 4.640 0.000 0.000 0.144 23 D C 0.225 176.479 176.300 -0.078 0.000 0.889 23 D CA 1.673 55.691 54.000 0.030 0.000 1.096 23 D CB -0.666 40.221 40.800 0.145 0.000 0.515 23 D HN 0.693 nan 8.370 nan 0.000 0.525 24 Y N 0.665 120.988 120.300 0.038 0.000 2.625 24 Y HA 0.446 4.996 4.550 0.000 0.000 0.285 24 Y C 0.590 176.513 175.900 0.039 0.000 1.168 24 Y CA 0.128 58.250 58.100 0.036 0.000 1.250 24 Y CB 0.725 39.200 38.460 0.026 0.000 1.130 24 Y HN -0.077 nan 8.280 nan 0.000 0.526 25 S N 0.082 115.857 115.700 0.125 0.000 2.607 25 S HA 0.601 5.071 4.470 0.000 0.000 0.303 25 S C -0.509 174.132 174.600 0.069 0.000 1.086 25 S CA -0.635 57.624 58.200 0.098 0.000 0.995 25 S CB 1.420 64.674 63.200 0.090 0.000 1.084 25 S HN 0.056 nan 8.310 nan 0.000 0.507 26 I N 2.954 123.564 120.570 0.067 0.000 2.321 26 I HA 0.281 4.451 4.170 0.000 0.000 0.291 26 I C 0.534 176.685 176.117 0.058 0.000 0.998 26 I CA -0.511 60.825 61.300 0.060 0.000 1.227 26 I CB 1.300 39.338 38.000 0.063 0.000 1.368 26 I HN 0.590 nan 8.210 nan 0.000 0.466 27 N N 2.901 121.634 118.700 0.054 0.000 2.251 27 N HA -0.012 4.728 4.740 0.000 0.000 0.181 27 N C 0.401 175.940 175.510 0.048 0.000 1.019 27 N CA 0.650 53.731 53.050 0.050 0.000 0.862 27 N CB 0.347 38.862 38.487 0.047 0.000 0.992 27 N HN 0.537 nan 8.380 nan 0.000 0.429 28 S N -1.005 114.725 115.700 0.050 0.000 2.537 28 S HA 0.408 4.878 4.470 0.000 0.000 0.270 28 S C -0.015 174.629 174.600 0.073 0.000 1.142 28 S CA -0.694 57.539 58.200 0.055 0.000 0.870 28 S CB 1.555 64.776 63.200 0.035 0.000 1.112 28 S HN 0.025 nan 8.310 nan 0.000 0.466 29 R N 1.252 121.814 120.500 0.103 0.000 2.280 29 R HA 0.167 4.507 4.340 0.000 0.000 0.195 29 R C -0.772 175.658 176.300 0.217 0.000 0.935 29 R CA 0.387 56.570 56.100 0.138 0.000 1.033 29 R CB 0.305 30.684 30.300 0.132 0.000 0.964 29 R HN 0.590 nan 8.270 nan 0.000 0.489 30 Y N 0.797 121.116 120.300 0.032 0.000 2.359 30 Y HA 0.251 4.801 4.550 0.000 0.000 0.336 30 Y C -1.586 174.308 175.900 -0.010 0.000 1.098 30 Y CA -1.357 56.746 58.100 0.006 0.000 1.272 30 Y CB 1.134 39.567 38.460 -0.045 0.000 1.112 30 Y HN -0.162 nan 8.280 nan 0.000 0.481 31 E N 7.418 127.337 120.200 -0.468 0.000 2.621 31 E HA 0.475 4.825 4.350 0.000 0.000 0.263 31 E C -2.979 173.357 176.600 -0.441 0.000 1.033 31 E CA -2.227 53.946 56.400 -0.377 0.000 0.778 31 E CB 1.190 30.807 29.700 -0.138 0.000 1.426 31 E HN 0.289 nan 8.360 nan 0.000 0.394 32 P HA -0.028 nan 4.420 nan 0.000 0.263 32 P C -0.276 176.739 177.300 -0.476 0.000 1.168 32 P CA 0.340 63.108 63.100 -0.553 0.000 0.759 32 P CB 0.760 32.136 31.700 -0.540 0.000 0.782 33 K N 1.424 121.544 120.400 -0.468 0.000 2.464 33 K HA 0.172 4.492 4.320 0.000 0.000 0.206 33 K C -0.437 175.934 176.600 -0.381 0.000 1.186 33 K CA 0.157 56.264 56.287 -0.301 0.000 0.990 33 K CB 0.799 33.232 32.500 -0.112 0.000 1.003 33 K HN 0.167 nan 8.250 nan 0.000 0.562 34 V N 2.614 122.215 119.914 -0.523 0.000 2.398 34 V HA 0.439 4.559 4.120 0.000 0.000 0.286 34 V C -0.816 174.959 176.094 -0.532 0.000 1.026 34 V CA -0.623 61.486 62.300 -0.319 0.000 0.868 34 V CB 0.922 32.651 31.823 -0.157 0.000 0.982 34 V HN 0.018 nan 8.190 nan 0.000 0.443 35 F N 1.684 121.633 119.950 -0.001 0.000 2.561 35 F HA 0.506 5.033 4.527 0.000 0.000 0.321 35 F C 0.100 175.916 175.800 0.027 0.000 1.065 35 F CA -0.889 57.115 58.000 0.007 0.000 0.934 35 F CB 1.594 40.595 39.000 0.001 0.000 1.215 35 F HN 0.377 nan 8.300 nan 0.000 0.471 36 D N 0.784 121.322 120.400 0.231 0.000 2.317 36 D HA 0.265 4.905 4.640 0.000 0.000 0.234 36 D C -0.154 176.231 176.300 0.142 0.000 1.112 36 D CA -0.241 53.847 54.000 0.146 0.000 0.840 36 D CB 1.202 42.061 40.800 0.099 0.000 1.078 36 D HN 0.575 nan 8.370 nan 0.000 0.486 37 C N 3.117 122.497 119.300 0.133 0.000 2.974 37 C HA 0.671 5.131 4.460 0.000 0.000 0.282 37 C C 1.129 176.125 174.990 0.009 0.000 1.292 37 C CA 0.154 59.219 59.018 0.078 0.000 1.710 37 C CB -1.100 26.746 27.740 0.178 0.000 2.036 37 C HN 0.862 nan 8.230 nan 0.000 0.629 38 G N 1.021 109.845 108.800 0.041 0.000 2.655 38 G HA2 0.045 4.005 3.960 0.000 0.000 0.680 38 G HA3 0.045 4.005 3.960 0.000 0.000 0.680 38 G C -0.515 174.416 174.900 0.052 0.000 1.302 38 G CA -0.183 44.937 45.100 0.033 0.000 0.872 38 G HN 0.187 nan 8.290 nan 0.000 0.540 39 D N -0.168 120.274 120.400 0.070 0.000 2.782 39 D HA -0.209 4.431 4.640 0.000 0.000 0.231 39 D C 0.855 177.194 176.300 0.064 0.000 1.163 39 D CA 2.008 56.053 54.000 0.076 0.000 0.680 39 D CB -1.261 39.589 40.800 0.083 0.000 1.062 39 D HN 1.180 nan 8.370 nan 0.000 0.425 40 N N -1.126 117.612 118.700 0.062 0.000 2.738 40 N HA -0.228 4.512 4.740 0.000 0.000 0.249 40 N C -0.881 174.675 175.510 0.078 0.000 1.047 40 N CA 0.511 53.600 53.050 0.065 0.000 0.707 40 N CB -0.734 37.789 38.487 0.059 0.000 0.937 40 N HN 0.435 nan 8.380 nan 0.000 0.545 41 I N 0.982 121.608 120.570 0.094 0.000 2.466 41 I HA 0.371 4.541 4.170 0.000 0.000 0.289 41 I C 0.193 176.387 176.117 0.128 0.000 1.026 41 I CA -1.041 60.329 61.300 0.117 0.000 1.078 41 I CB 1.894 39.996 38.000 0.170 0.000 1.249 41 I HN -0.159 nan 8.210 nan 0.000 0.429 42 V N 4.484 124.462 119.914 0.107 0.000 2.555 42 V HA 0.737 4.857 4.120 0.000 0.000 0.302 42 V C -0.434 175.713 176.094 0.088 0.000 1.038 42 V CA -0.599 61.764 62.300 0.106 0.000 0.887 42 V CB 1.759 33.632 31.823 0.083 0.000 0.991 42 V HN 0.881 nan 8.190 nan 0.000 0.434 43 M N 3.686 123.348 119.600 0.104 0.000 2.593 43 M HA 0.828 5.308 4.480 0.000 0.000 0.290 43 M C -1.287 175.074 176.300 0.103 0.000 1.244 43 M CA -0.244 55.086 55.300 0.049 0.000 0.857 43 M CB 2.446 35.011 32.600 -0.059 0.000 1.738 43 M HN 0.897 nan 8.290 nan 0.000 0.461 44 S N 1.832 117.564 115.700 0.053 0.000 2.543 44 S HA 0.839 5.309 4.470 0.000 0.000 0.271 44 S C -1.660 172.955 174.600 0.026 0.000 1.148 44 S CA -0.367 57.878 58.200 0.076 0.000 0.914 44 S CB 1.832 65.054 63.200 0.036 0.000 1.096 44 S HN 0.939 nan 8.310 nan 0.000 0.471 45 A N 4.602 127.443 122.820 0.036 0.000 2.508 45 A HA 0.488 4.808 4.320 0.000 0.000 0.336 45 A C -0.097 177.509 177.584 0.038 0.000 1.360 45 A CA -0.695 51.346 52.037 0.006 0.000 0.841 45 A CB 0.013 18.980 19.000 -0.055 0.000 1.136 45 A HN 0.819 nan 8.150 nan 0.000 0.489 46 N N 1.601 120.324 118.700 0.038 0.000 2.515 46 N HA 0.564 5.304 4.740 0.000 0.000 0.279 46 N C 0.809 176.383 175.510 0.107 0.000 1.164 46 N CA 1.135 54.216 53.050 0.052 0.000 0.982 46 N CB 1.234 39.727 38.487 0.010 0.000 1.170 46 N HN 0.821 nan 8.380 nan 0.000 0.474 47 G N 2.056 110.938 108.800 0.136 0.000 1.844 47 G HA2 -0.162 3.798 3.960 0.000 0.000 0.177 47 G HA3 -0.162 3.798 3.960 0.000 0.000 0.177 47 G C -1.204 173.885 174.900 0.316 0.000 1.010 47 G CA -0.511 44.728 45.100 0.233 0.000 1.257 47 G HN 0.523 nan 8.290 nan 0.000 0.428 48 F N 3.754 123.836 119.950 0.220 0.000 2.303 48 F HA 0.742 5.269 4.527 0.000 0.000 0.368 48 F C 1.443 177.328 175.800 0.141 0.000 1.105 48 F CA -0.221 57.892 58.000 0.189 0.000 1.153 48 F CB 0.790 39.953 39.000 0.273 0.000 1.362 48 F HN 0.889 nan 8.300 nan 0.000 0.511 49 A N 5.034 127.762 122.820 -0.154 0.000 1.954 49 A HA -0.276 4.044 4.320 0.000 0.000 0.222 49 A C 2.392 179.721 177.584 -0.425 0.000 1.199 49 A CA 2.547 54.448 52.037 -0.227 0.000 0.657 49 A CB -1.302 17.628 19.000 -0.117 0.000 0.823 49 A HN 0.990 nan 8.150 nan 0.000 0.463 50 A N -0.761 121.530 122.820 -0.883 0.000 1.877 50 A HA -0.196 4.124 4.320 0.000 0.000 0.216 50 A C 1.866 179.181 177.584 -0.448 0.000 1.186 50 A CA 2.030 53.661 52.037 -0.676 0.000 0.620 50 A CB -0.623 17.910 19.000 -0.778 0.000 0.822 50 A HN 0.476 nan 8.150 nan 0.000 0.443 51 D N -0.600 119.503 120.400 -0.494 0.000 2.144 51 D HA -0.032 4.608 4.640 0.000 0.000 0.200 51 D C 2.101 178.338 176.300 -0.105 0.000 0.978 51 D CA 1.307 55.321 54.000 0.023 0.000 0.833 51 D CB -0.602 40.480 40.800 0.470 0.000 0.961 51 D HN 0.412 nan 8.370 nan 0.000 0.470 52 G N 0.662 109.387 108.800 -0.125 0.000 2.418 52 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 52 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 52 G C 1.327 176.128 174.900 -0.165 0.000 1.158 52 G CA 0.786 45.819 45.100 -0.112 0.000 0.771 52 G HN 0.149 nan 8.290 nan 0.000 0.545 53 D N 0.942 121.238 120.400 -0.173 0.000 2.117 53 D HA 0.021 4.661 4.640 0.000 0.000 0.198 53 D C 2.832 179.003 176.300 -0.214 0.000 0.982 53 D CA 1.155 55.038 54.000 -0.195 0.000 0.828 53 D CB -0.538 40.165 40.800 -0.161 0.000 0.967 53 D HN 0.282 nan 8.370 nan 0.000 0.464 54 A N 0.777 123.481 122.820 -0.192 0.000 1.883 54 A HA -0.177 4.143 4.320 0.000 0.000 0.217 54 A C 2.165 179.581 177.584 -0.280 0.000 1.186 54 A CA 1.240 53.176 52.037 -0.169 0.000 0.624 54 A CB -0.890 18.074 19.000 -0.060 0.000 0.822 54 A HN 0.238 nan 8.150 nan 0.000 0.444 55 L N -0.176 120.754 121.223 -0.487 0.000 1.970 55 L HA -0.134 4.206 4.340 0.000 0.000 0.212 55 L C 2.497 179.205 176.870 -0.269 0.000 1.071 55 L CA 2.064 56.573 54.840 -0.551 0.000 0.751 55 L CB -0.634 41.019 42.059 -0.677 0.000 0.889 55 L HN 0.174 nan 8.230 nan 0.000 0.432 56 V N -0.065 119.706 119.914 -0.238 0.000 2.282 56 V HA -0.391 3.729 4.120 0.000 0.000 0.249 56 V C 2.667 178.668 176.094 -0.155 0.000 1.057 56 V CA 2.331 64.526 62.300 -0.175 0.000 1.032 56 V CB -0.702 30.931 31.823 -0.317 0.000 0.645 56 V HN 0.549 nan 8.190 nan 0.000 0.447 57 K N -0.174 120.101 120.400 -0.208 0.000 2.063 57 K HA -0.249 4.071 4.320 0.000 0.000 0.208 57 K C 2.360 178.900 176.600 -0.101 0.000 1.048 57 K CA 1.921 58.109 56.287 -0.165 0.000 0.928 57 K CB -0.162 32.248 32.500 -0.150 0.000 0.713 57 K HN 0.288 nan 8.250 nan 0.000 0.442 58 R N -0.588 119.861 120.500 -0.085 0.000 2.092 58 R HA -0.119 4.221 4.340 0.000 0.000 0.231 58 R C 2.127 178.421 176.300 -0.011 0.000 1.119 58 R CA 1.452 57.529 56.100 -0.039 0.000 0.970 58 R CB -0.320 29.957 30.300 -0.038 0.000 0.864 58 R HN 0.261 nan 8.270 nan 0.000 0.440 59 F N 1.273 121.132 119.950 -0.151 0.000 2.128 59 F HA -0.026 4.501 4.527 0.000 0.000 0.295 59 F C 1.642 177.370 175.800 -0.121 0.000 1.100 59 F CA 1.448 59.361 58.000 -0.145 0.000 1.260 59 F CB -0.102 38.785 39.000 -0.188 0.000 1.009 59 F HN -0.136 nan 8.300 nan 0.000 0.476 60 K N 0.177 120.388 120.400 -0.316 0.000 2.074 60 K HA -0.264 4.056 4.320 0.000 0.000 0.209 60 K C 2.111 178.510 176.600 -0.335 0.000 1.048 60 K CA 1.638 57.696 56.287 -0.383 0.000 0.926 60 K CB -0.576 31.808 32.500 -0.193 0.000 0.713 60 K HN 0.385 nan 8.250 nan 0.000 0.444 61 N N 0.339 118.929 118.700 -0.185 0.000 2.381 61 N HA -0.120 4.620 4.740 0.000 0.000 0.182 61 N C 1.744 177.255 175.510 0.002 0.000 1.025 61 N CA 0.673 53.694 53.050 -0.049 0.000 0.888 61 N CB 0.141 38.654 38.487 0.045 0.000 0.965 61 N HN 0.024 nan 8.380 nan 0.000 0.438 62 S N -0.201 115.413 115.700 -0.144 0.000 2.383 62 S HA -0.030 4.440 4.470 0.000 0.000 0.227 62 S C 2.010 176.489 174.600 -0.202 0.000 1.026 62 S CA 0.667 58.802 58.200 -0.109 0.000 0.981 62 S CB -0.116 63.004 63.200 -0.134 0.000 0.818 62 S HN 0.161 nan 8.310 nan 0.000 0.472 63 V N 2.107 121.724 119.914 -0.493 0.000 2.295 63 V HA -0.164 3.956 4.120 0.000 0.000 0.246 63 V C 2.503 178.277 176.094 -0.532 0.000 1.049 63 V CA 2.161 64.121 62.300 -0.567 0.000 1.024 63 V CB -0.649 30.774 31.823 -0.666 0.000 0.648 63 V HN 0.511 nan 8.190 nan 0.000 0.447 64 K N -1.159 118.985 120.400 -0.426 0.000 2.044 64 K HA -0.265 4.055 4.320 0.000 0.000 0.210 64 K C 1.947 178.146 176.600 -0.669 0.000 1.049 64 K CA 2.387 58.352 56.287 -0.537 0.000 0.927 64 K CB -0.304 31.912 32.500 -0.473 0.000 0.713 64 K HN 0.540 nan 8.250 nan 0.000 0.443 65 W N -0.289 120.850 121.300 -0.269 0.000 2.519 65 W HA -0.089 4.571 4.660 0.000 0.000 0.266 65 W C 1.995 178.512 176.519 -0.003 0.000 1.253 65 W CA 0.588 57.906 57.345 -0.045 0.000 1.274 65 W CB -0.309 29.182 29.460 0.052 0.000 1.114 65 W HN 0.212 nan 8.180 nan 0.000 0.596 66 Y N 0.415 120.679 120.300 -0.061 0.000 2.145 66 Y HA -0.337 4.213 4.550 0.000 0.000 0.286 66 Y C 2.678 178.567 175.900 -0.017 0.000 1.145 66 Y CA 2.304 60.362 58.100 -0.070 0.000 1.148 66 Y CB -0.809 37.523 38.460 -0.214 0.000 0.981 66 Y HN -0.068 nan 8.280 nan 0.000 0.507 67 H N -1.069 118.012 119.070 0.018 0.000 2.352 67 H HA -0.171 4.385 4.556 0.000 0.000 0.299 67 H C 2.154 177.457 175.328 -0.041 0.000 1.097 67 H CA 1.706 57.702 56.048 -0.086 0.000 1.311 67 H CB -0.905 28.737 29.762 -0.200 0.000 1.377 67 H HN 0.337 nan 8.280 nan 0.000 0.504 68 F N 1.551 121.505 119.950 0.006 0.000 2.075 68 F HA -0.123 4.404 4.527 0.000 0.000 0.297 68 F C 1.520 177.314 175.800 -0.010 0.000 1.113 68 F CA 0.949 58.908 58.000 -0.068 0.000 1.218 68 F CB -0.618 38.246 39.000 -0.225 0.000 0.984 68 F HN 0.092 nan 8.300 nan 0.000 0.472 69 D N 0.138 120.684 120.400 0.242 0.000 2.652 69 D HA -0.059 4.581 4.640 0.000 0.000 0.247 69 D C 0.114 176.394 176.300 -0.035 0.000 1.232 69 D CA 0.267 54.336 54.000 0.115 0.000 0.863 69 D CB -1.236 39.644 40.800 0.134 0.000 1.023 69 D HN 0.380 nan 8.370 nan 0.000 0.474 70 N N 1.460 120.147 118.700 -0.022 0.000 3.112 70 N HA -0.021 4.719 4.740 0.000 0.000 0.270 70 N C -0.402 175.105 175.510 -0.005 0.000 1.385 70 N CA -0.331 52.716 53.050 -0.004 0.000 0.986 70 N CB 0.220 38.699 38.487 -0.013 0.000 1.261 70 N HN -0.132 nan 8.380 nan 0.000 0.495 71 D N 0.913 121.318 120.400 0.008 0.000 2.844 71 D HA -0.243 4.397 4.640 0.000 0.000 0.227 71 D C 0.126 176.421 176.300 -0.009 0.000 1.169 71 D CA 1.188 55.145 54.000 -0.072 0.000 0.680 71 D CB -0.217 40.491 40.800 -0.154 0.000 1.062 71 D HN 0.640 nan 8.370 nan 0.000 0.421 72 K N 1.235 121.699 120.400 0.105 0.000 2.436 72 K HA 0.010 4.330 4.320 0.000 0.000 0.275 72 K C 0.447 177.278 176.600 0.386 0.000 0.999 72 K CA -0.101 56.290 56.287 0.174 0.000 0.980 72 K CB 0.711 33.282 32.500 0.119 0.000 0.919 72 K HN -0.049 nan 8.250 nan 0.000 0.484 73 K N 4.219 124.775 120.400 0.260 0.000 2.298 73 K HA 0.052 4.372 4.320 0.000 0.000 0.280 73 K C -0.602 176.133 176.600 0.224 0.000 1.032 73 K CA -0.549 55.890 56.287 0.253 0.000 0.958 73 K CB 0.522 33.097 32.500 0.125 0.000 0.978 73 K HN 0.408 nan 8.250 nan 0.000 0.472 74 L N 5.030 126.292 121.223 0.065 0.000 2.342 74 L HA 0.112 4.452 4.340 0.000 0.000 0.285 74 L C -0.467 176.344 176.870 -0.098 0.000 1.095 74 L CA 0.410 55.098 54.840 -0.253 0.000 0.843 74 L CB 0.315 42.085 42.059 -0.481 0.000 1.201 74 L HN 0.690 nan 8.230 nan 0.000 0.445 75 S N 3.615 119.278 115.700 -0.061 0.000 2.562 75 S HA 0.052 4.522 4.470 0.000 0.000 0.281 75 S C 1.438 176.009 174.600 -0.047 0.000 1.333 75 S CA -0.423 57.768 58.200 -0.015 0.000 1.052 75 S CB 0.557 63.766 63.200 0.015 0.000 0.884 75 S HN 0.694 nan 8.310 nan 0.000 0.506 76 I N 2.501 123.062 120.570 -0.015 0.000 2.185 76 I HA -0.322 3.848 4.170 0.000 0.000 0.246 76 I C 2.347 178.330 176.117 -0.223 0.000 1.088 76 I CA 2.124 63.392 61.300 -0.053 0.000 1.347 76 I CB -0.509 37.525 38.000 0.056 0.000 1.041 76 I HN 0.935 nan 8.210 nan 0.000 0.415 77 N N -0.409 118.202 118.700 -0.147 0.000 2.223 77 N HA -0.168 4.572 4.740 0.000 0.000 0.185 77 N C 1.705 177.099 175.510 -0.192 0.000 1.016 77 N CA 1.858 54.778 53.050 -0.215 0.000 0.863 77 N CB -0.712 37.790 38.487 0.025 0.000 0.983 77 N HN 0.342 nan 8.380 nan 0.000 0.429 78 S N 0.941 116.569 115.700 -0.120 0.000 2.371 78 S HA 0.144 4.614 4.470 0.000 0.000 0.224 78 S C 2.272 176.790 174.600 -0.137 0.000 1.029 78 S CA 0.779 58.918 58.200 -0.101 0.000 0.978 78 S CB -0.355 62.785 63.200 -0.100 0.000 0.833 78 S HN 0.641 nan 8.310 nan 0.000 0.466 79 A N 2.075 124.807 122.820 -0.147 0.000 1.865 79 A HA -0.026 4.294 4.320 0.000 0.000 0.217 79 A C 2.385 179.854 177.584 -0.192 0.000 1.191 79 A CA 1.947 53.946 52.037 -0.062 0.000 0.623 79 A CB -1.356 17.648 19.000 0.007 0.000 0.826 79 A HN 0.517 nan 8.150 nan 0.000 0.444 80 A N -0.166 122.460 122.820 -0.324 0.000 1.873 80 A HA -0.265 4.055 4.320 0.000 0.000 0.218 80 A C 2.194 179.509 177.584 -0.449 0.000 1.193 80 A CA 2.692 54.505 52.037 -0.373 0.000 0.629 80 A CB -0.572 17.898 19.000 -0.884 0.000 0.826 80 A HN 0.510 nan 8.150 nan 0.000 0.447 81 R N 0.632 120.934 120.500 -0.330 0.000 2.091 81 R HA -0.170 4.170 4.340 0.000 0.000 0.238 81 R C 1.963 178.297 176.300 0.056 0.000 1.136 81 R CA 2.251 58.304 56.100 -0.078 0.000 0.959 81 R CB -1.177 29.172 30.300 0.081 0.000 0.856 81 R HN 0.790 nan 8.270 nan 0.000 0.437 82 N N -0.533 118.167 118.700 -0.001 0.000 2.058 82 N HA -0.156 4.584 4.740 0.000 0.000 0.191 82 N C 1.554 177.087 175.510 0.039 0.000 1.037 82 N CA 1.574 54.656 53.050 0.054 0.000 0.848 82 N CB -0.027 38.492 38.487 0.054 0.000 1.021 82 N HN 0.153 nan 8.380 nan 0.000 0.422 83 I N 1.646 122.133 120.570 -0.137 0.000 2.194 83 I HA -0.308 3.862 4.170 0.000 0.000 0.246 83 I C 2.598 178.617 176.117 -0.162 0.000 1.093 83 I CA 1.394 62.492 61.300 -0.337 0.000 1.355 83 I CB -1.580 35.843 38.000 -0.963 0.000 1.046 83 I HN 0.492 nan 8.210 nan 0.000 0.413 84 Q N 0.426 120.214 119.800 -0.020 0.000 2.077 84 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 84 Q C 2.274 178.314 176.000 0.067 0.000 0.989 84 Q CA 2.065 57.936 55.803 0.114 0.000 0.853 84 Q CB -0.131 28.709 28.738 0.170 0.000 0.907 84 Q HN 0.550 nan 8.270 nan 0.000 0.418 85 H N -0.108 119.013 119.070 0.085 0.000 2.423 85 H HA -0.054 4.502 4.556 0.000 0.000 0.297 85 H C 1.922 177.319 175.328 0.114 0.000 1.075 85 H CA 1.495 57.609 56.048 0.111 0.000 1.342 85 H CB -0.001 29.809 29.762 0.079 0.000 1.395 85 H HN 0.214 nan 8.280 nan 0.000 0.530 86 L N -0.312 121.019 121.223 0.179 0.000 2.012 86 L HA -0.207 4.133 4.340 0.000 0.000 0.210 86 L C 2.103 179.096 176.870 0.204 0.000 1.073 86 L CA 1.159 56.094 54.840 0.159 0.000 0.748 86 L CB -0.410 41.698 42.059 0.082 0.000 0.891 86 L HN 0.269 nan 8.230 nan 0.000 0.431 87 L N -1.822 119.496 121.223 0.159 0.000 2.005 87 L HA -0.270 4.070 4.340 0.000 0.000 0.207 87 L C 2.521 179.441 176.870 0.084 0.000 1.072 87 L CA 1.415 56.367 54.840 0.186 0.000 0.744 87 L CB -0.678 41.463 42.059 0.136 0.000 0.895 87 L HN 0.167 nan 8.230 nan 0.000 0.433 88 Y N 0.896 121.184 120.300 -0.020 0.000 2.483 88 Y HA -0.164 4.386 4.550 0.000 0.000 0.291 88 Y C 2.236 178.080 175.900 -0.093 0.000 1.143 88 Y CA 1.038 59.085 58.100 -0.089 0.000 1.289 88 Y CB -0.282 38.101 38.460 -0.128 0.000 0.983 88 Y HN 0.127 nan 8.280 nan 0.000 0.556 89 G N -0.414 108.402 108.800 0.027 0.000 2.470 89 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 89 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 89 G C 1.233 176.064 174.900 -0.114 0.000 1.121 89 G CA 0.451 45.554 45.100 0.005 0.000 0.766 89 G HN 0.313 nan 8.290 nan 0.000 0.553 90 K N -0.040 120.231 120.400 -0.215 0.000 2.832 90 K HA 0.219 4.539 4.320 0.000 0.000 0.211 90 K C 1.637 178.048 176.600 -0.314 0.000 1.112 90 K CA -0.515 55.613 56.287 -0.265 0.000 1.108 90 K CB 0.706 32.910 32.500 -0.494 0.000 0.899 90 K HN 0.025 nan 8.250 nan 0.000 0.464 91 R N 0.342 120.504 120.500 -0.563 0.000 2.170 91 R HA -0.112 4.228 4.340 0.000 0.000 0.242 91 R C 0.356 176.185 176.300 -0.785 0.000 1.145 91 R CA 1.727 57.275 56.100 -0.920 0.000 0.984 91 R CB -0.073 29.231 30.300 -1.660 0.000 0.869 91 R HN 0.115 nan 8.270 nan 0.000 0.455 92 F N -1.327 118.579 119.950 -0.073 0.000 2.708 92 F HA 0.356 4.883 4.527 0.000 0.000 0.300 92 F C -0.278 175.610 175.800 0.146 0.000 1.118 92 F CA -0.477 57.531 58.000 0.013 0.000 1.307 92 F CB 0.560 39.555 39.000 -0.010 0.000 0.986 92 F HN -0.112 nan 8.300 nan 0.000 0.522 93 F N 1.145 121.123 119.950 0.046 0.000 3.009 93 F HA 0.315 4.842 4.527 0.000 0.000 0.443 93 F C -3.085 172.725 175.800 0.016 0.000 1.087 93 F CA -2.842 55.200 58.000 0.071 0.000 1.182 93 F CB -0.202 38.813 39.000 0.024 0.000 2.736 93 F HN -0.174 nan 8.300 nan 0.000 0.538 94 P HA -0.021 nan 4.420 nan 0.000 0.267 94 P C -0.779 176.581 177.300 0.100 0.000 1.195 94 P CA 0.716 63.837 63.100 0.035 0.000 0.773 94 P CB 0.330 32.067 31.700 0.062 0.000 0.837 95 Y N 0.842 121.200 120.300 0.096 0.000 2.486 95 Y HA 0.090 4.640 4.550 0.000 0.000 0.348 95 Y C 0.841 176.864 175.900 0.206 0.000 1.000 95 Y CA -0.227 57.961 58.100 0.147 0.000 1.253 95 Y CB 0.010 38.498 38.460 0.046 0.000 1.140 95 Y HN 0.383 nan 8.280 nan 0.000 0.526 96 Y N 5.442 125.975 120.300 0.388 0.000 2.758 96 Y HA 0.297 4.847 4.550 0.000 0.000 0.351 96 Y C -0.073 175.956 175.900 0.215 0.000 1.214 96 Y CA -0.416 57.786 58.100 0.169 0.000 1.983 96 Y CB -0.487 37.976 38.460 0.004 0.000 2.062 96 Y HN 0.335 nan 8.280 nan 0.000 0.416 97 V N -0.324 119.679 119.914 0.149 0.000 3.049 97 V HA 0.446 4.566 4.120 0.000 0.000 0.309 97 V C -1.343 174.820 176.094 0.117 0.000 1.148 97 V CA -1.072 61.314 62.300 0.142 0.000 0.990 97 V CB 1.933 33.836 31.823 0.134 0.000 1.039 97 V HN 0.347 nan 8.190 nan 0.000 0.430 98 H N 2.317 121.397 119.070 0.017 0.000 2.581 98 H HA 0.717 5.273 4.556 0.000 0.000 0.308 98 H C -0.378 174.982 175.328 0.054 0.000 1.040 98 H CA 0.483 56.549 56.048 0.030 0.000 1.231 98 H CB 1.085 30.858 29.762 0.017 0.000 1.396 98 H HN 1.187 nan 8.280 nan 0.000 0.467 99 T N 5.065 119.875 114.554 0.426 0.000 2.895 99 T HA 0.665 5.015 4.350 0.000 0.000 0.283 99 T C -0.258 174.658 174.700 0.360 0.000 1.014 99 T CA -0.658 61.566 62.100 0.207 0.000 1.037 99 T CB 0.376 69.211 68.868 -0.055 0.000 1.006 99 T HN 0.542 nan 8.240 nan 0.000 0.468 100 I N 4.488 125.166 120.570 0.180 0.000 2.686 100 I HA 0.542 4.712 4.170 0.000 0.000 0.295 100 I C -0.510 175.693 176.117 0.143 0.000 1.114 100 I CA -1.257 60.178 61.300 0.225 0.000 1.038 100 I CB 2.232 40.284 38.000 0.087 0.000 1.238 100 I HN 0.741 nan 8.210 nan 0.000 0.420 101 I N 2.117 122.811 120.570 0.207 0.000 2.785 101 I HA 1.006 5.176 4.170 0.000 0.000 0.302 101 I C -0.933 175.271 176.117 0.145 0.000 1.069 101 I CA -0.570 60.796 61.300 0.111 0.000 1.045 101 I CB 2.247 40.260 38.000 0.021 0.000 1.236 101 I HN 0.582 nan 8.210 nan 0.000 0.429 102 A N 2.777 125.660 122.820 0.105 0.000 2.515 102 A HA 1.047 5.368 4.320 0.000 0.000 0.296 102 A C -0.265 177.376 177.584 0.094 0.000 1.094 102 A CA -0.071 52.026 52.037 0.100 0.000 0.718 102 A CB 1.584 20.627 19.000 0.072 0.000 1.307 102 A HN 1.555 nan 8.150 nan 0.000 0.408 103 G N -0.821 108.030 108.800 0.084 0.000 2.399 103 G HA2 0.494 4.454 3.960 0.000 0.000 0.256 103 G HA3 0.494 4.454 3.960 0.000 0.000 0.256 103 G C -1.881 173.056 174.900 0.061 0.000 1.236 103 G CA -0.489 44.657 45.100 0.077 0.000 0.914 103 G HN 0.984 nan 8.290 nan 0.000 0.482 104 L N 1.302 122.562 121.223 0.062 0.000 2.354 104 L HA 0.540 4.880 4.340 0.000 0.000 0.269 104 L C -0.083 176.824 176.870 0.061 0.000 1.005 104 L CA -1.037 53.831 54.840 0.047 0.000 0.819 104 L CB 2.052 44.138 42.059 0.045 0.000 1.311 104 L HN 0.878 nan 8.230 nan 0.000 0.423 105 D N -0.376 120.057 120.400 0.056 0.000 2.469 105 D HA 0.044 4.684 4.640 0.000 0.000 0.278 105 D C 0.245 176.575 176.300 0.050 0.000 1.231 105 D CA -0.438 53.604 54.000 0.070 0.000 1.075 105 D CB 0.388 41.234 40.800 0.077 0.000 1.121 105 D HN 0.477 nan 8.370 nan 0.000 0.571 106 E N 0.100 120.330 120.200 0.050 0.000 2.405 106 E HA 0.001 4.351 4.350 0.000 0.000 0.194 106 E C -0.351 176.268 176.600 0.032 0.000 1.149 106 E CA 0.011 56.436 56.400 0.042 0.000 0.933 106 E CB -0.368 29.358 29.700 0.044 0.000 1.028 106 E HN 0.178 nan 8.360 nan 0.000 0.487 107 K N -0.906 119.489 120.400 -0.008 0.000 7.455 107 K HA -0.096 4.224 4.320 0.000 0.000 0.613 107 K C 0.108 176.673 176.600 -0.059 0.000 2.565 107 K CA 0.707 56.967 56.287 -0.044 0.000 1.987 107 K CB -1.065 31.399 32.500 -0.061 0.000 2.328 107 K HN 0.385 nan 8.250 nan 0.000 0.309 108 G N 0.273 108.997 108.800 -0.128 0.000 2.442 108 G HA2 0.527 4.487 3.960 0.000 0.000 0.249 108 G HA3 0.527 4.487 3.960 0.000 0.000 0.249 108 G C -0.425 174.391 174.900 -0.141 0.000 1.263 108 G CA 0.355 45.356 45.100 -0.164 0.000 0.846 108 G HN 0.804 nan 8.290 nan 0.000 0.555 109 A N 1.041 123.814 122.820 -0.077 0.000 2.515 109 A HA 0.781 5.101 4.320 0.000 0.000 0.298 109 A C -1.111 176.465 177.584 -0.013 0.000 1.059 109 A CA -0.527 51.477 52.037 -0.055 0.000 0.698 109 A CB 2.158 21.185 19.000 0.046 0.000 1.289 109 A HN 1.206 nan 8.150 nan 0.000 0.404 110 V N 1.431 121.289 119.914 -0.093 0.000 2.733 110 V HA 0.509 4.629 4.120 0.000 0.000 0.306 110 V C -1.584 174.424 176.094 -0.143 0.000 1.084 110 V CA -0.410 61.874 62.300 -0.027 0.000 0.905 110 V CB 1.591 33.384 31.823 -0.049 0.000 1.010 110 V HN 0.832 nan 8.190 nan 0.000 0.424 111 Y N 1.962 122.264 120.300 0.003 0.000 2.446 111 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 111 Y C 0.397 176.269 175.900 -0.047 0.000 0.984 111 Y CA -0.493 57.565 58.100 -0.069 0.000 1.058 111 Y CB 2.482 40.885 38.460 -0.095 0.000 1.220 111 Y HN 0.686 nan 8.280 nan 0.000 0.455 112 S N 2.547 118.226 115.700 -0.034 0.000 2.526 112 S HA 0.826 5.296 4.470 0.000 0.000 0.293 112 S C -1.463 173.096 174.600 -0.068 0.000 1.092 112 S CA -0.630 57.654 58.200 0.140 0.000 0.980 112 S CB 0.952 64.286 63.200 0.223 0.000 1.048 112 S HN 0.348 nan 8.310 nan 0.000 0.483 113 F N 0.935 120.997 119.950 0.187 0.000 2.561 113 F HA 0.553 5.080 4.527 0.000 0.000 0.321 113 F C 0.636 176.402 175.800 -0.056 0.000 1.065 113 F CA -1.114 56.943 58.000 0.094 0.000 0.934 113 F CB 0.918 39.960 39.000 0.069 0.000 1.215 113 F HN 0.557 nan 8.300 nan 0.000 0.471 114 D N 1.430 121.915 120.400 0.141 0.000 2.371 114 D HA 0.224 4.864 4.640 0.000 0.000 0.242 114 D C -1.735 174.584 176.300 0.032 0.000 1.218 114 D CA -1.761 52.235 54.000 -0.007 0.000 0.945 114 D CB 1.058 41.880 40.800 0.037 0.000 1.137 114 D HN 0.163 nan 8.370 nan 0.000 0.464 115 P HA -0.020 nan 4.420 nan 0.000 0.231 115 P C 0.562 177.873 177.300 0.018 0.000 1.168 115 P CA 0.665 63.747 63.100 -0.029 0.000 0.779 115 P CB 0.317 31.919 31.700 -0.163 0.000 0.844 116 V N -5.860 114.064 119.914 0.017 0.000 3.376 116 V HA 0.625 4.745 4.120 0.000 0.000 0.313 116 V C 1.275 177.467 176.094 0.163 0.000 1.393 116 V CA 0.380 62.692 62.300 0.020 0.000 1.125 116 V CB -0.468 31.318 31.823 -0.061 0.000 1.037 116 V HN 0.237 nan 8.190 nan 0.000 0.440 117 G N 0.018 108.940 108.800 0.202 0.000 2.192 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.193 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.193 117 G C 0.307 175.394 174.900 0.312 0.000 0.999 117 G CA 0.149 45.425 45.100 0.293 0.000 0.659 117 G HN 0.842 nan 8.290 nan 0.000 0.503 118 S N 0.624 116.442 115.700 0.197 0.000 2.533 118 S HA 0.619 5.089 4.470 0.000 0.000 0.282 118 S C -0.104 174.578 174.600 0.137 0.000 1.304 118 S CA 0.380 58.643 58.200 0.105 0.000 1.063 118 S CB 0.135 63.347 63.200 0.019 0.000 0.881 118 S HN 1.517 nan 8.310 nan 0.000 0.493 119 Y N 1.575 121.807 120.300 -0.113 0.000 2.571 119 Y HA 0.840 5.390 4.550 0.000 0.000 0.341 119 Y C -0.901 174.876 175.900 -0.204 0.000 1.076 119 Y CA -1.122 56.795 58.100 -0.306 0.000 1.029 119 Y CB 1.176 39.226 38.460 -0.684 0.000 1.308 119 Y HN 0.521 nan 8.280 nan 0.000 0.461 120 E N 1.555 121.658 120.200 -0.163 0.000 2.383 120 E HA 0.427 4.777 4.350 0.000 0.000 0.275 120 E C -1.624 174.869 176.600 -0.179 0.000 0.918 120 E CA -1.035 55.253 56.400 -0.187 0.000 0.764 120 E CB 2.078 31.675 29.700 -0.171 0.000 1.252 120 E HN 0.740 nan 8.360 nan 0.000 0.449 121 R N 1.989 122.302 120.500 -0.313 0.000 2.357 121 R HA 0.377 4.717 4.340 0.000 0.000 0.296 121 R C -0.618 175.443 176.300 -0.399 0.000 1.052 121 R CA 0.037 55.703 56.100 -0.724 0.000 0.988 121 R CB 0.708 30.522 30.300 -0.811 0.000 1.025 121 R HN 0.574 nan 8.270 nan 0.000 0.469 122 E N 1.690 121.674 120.200 -0.360 0.000 2.416 122 E HA 0.025 4.375 4.350 0.000 0.000 0.273 122 E C -0.408 176.093 176.600 -0.165 0.000 0.935 122 E CA -0.803 55.475 56.400 -0.203 0.000 0.784 122 E CB 1.958 31.578 29.700 -0.132 0.000 1.301 122 E HN 0.534 nan 8.360 nan 0.000 0.454 123 Q N 0.447 120.180 119.800 -0.110 0.000 1.965 123 Q HA -0.053 4.287 4.340 0.000 0.000 0.200 123 Q C 0.280 176.243 176.000 -0.061 0.000 0.981 123 Q CA 1.766 57.525 55.803 -0.075 0.000 0.834 123 Q CB 0.060 28.773 28.738 -0.042 0.000 0.900 123 Q HN 0.632 nan 8.270 nan 0.000 0.426 124 C N -1.264 118.006 119.300 -0.051 0.000 3.170 124 C HA 0.929 5.389 4.460 0.000 0.000 0.319 124 C C -1.296 173.681 174.990 -0.022 0.000 1.260 124 C CA -1.175 57.824 59.018 -0.032 0.000 1.374 124 C CB 1.709 29.433 27.740 -0.027 0.000 1.739 124 C HN 0.550 nan 8.230 nan 0.000 0.479 125 R N 1.359 121.858 120.500 -0.001 0.000 2.536 125 R HA 0.731 5.071 4.340 0.000 0.000 0.269 125 R C -1.204 175.099 176.300 0.005 0.000 1.113 125 R CA 0.320 56.428 56.100 0.013 0.000 0.948 125 R CB 1.196 31.520 30.300 0.039 0.000 1.237 125 R HN 1.824 nan 8.270 nan 0.000 0.441 126 A N 2.098 124.916 122.820 -0.003 0.000 2.317 126 A HA 0.856 5.176 4.320 0.000 0.000 0.327 126 A C -0.426 177.113 177.584 -0.075 0.000 1.178 126 A CA -0.225 51.789 52.037 -0.037 0.000 0.817 126 A CB 1.494 20.464 19.000 -0.050 0.000 1.189 126 A HN 0.878 nan 8.150 nan 0.000 0.489 127 G N -0.288 108.416 108.800 -0.161 0.000 2.620 127 G HA2 0.823 4.783 3.960 0.000 0.000 0.301 127 G HA3 0.823 4.783 3.960 0.000 0.000 0.301 127 G C -0.067 174.753 174.900 -0.133 0.000 1.347 127 G CA 0.053 45.003 45.100 -0.249 0.000 0.971 127 G HN 2.206 nan 8.290 nan 0.000 0.488 128 G N -0.557 108.214 108.800 -0.048 0.000 2.318 128 G HA2 0.426 4.386 3.960 0.000 0.000 0.367 128 G HA3 0.426 4.386 3.960 0.000 0.000 0.367 128 G C 1.065 175.920 174.900 -0.075 0.000 1.260 128 G CA 0.574 45.647 45.100 -0.045 0.000 1.055 128 G HN 1.824 nan 8.290 nan 0.000 0.484 129 A N -0.443 122.287 122.820 -0.150 0.000 1.865 129 A HA 0.318 4.638 4.320 0.000 0.000 0.217 129 A C 2.802 180.175 177.584 -0.352 0.000 1.191 129 A CA 3.682 55.557 52.037 -0.270 0.000 0.623 129 A CB -1.050 17.631 19.000 -0.533 0.000 0.826 129 A HN 2.423 nan 8.150 nan 0.000 0.444 130 A N -0.651 121.900 122.820 -0.448 0.000 2.235 130 A HA 0.416 4.736 4.320 0.000 0.000 0.208 130 A C 2.158 179.639 177.584 -0.171 0.000 1.172 130 A CA 1.302 53.157 52.037 -0.303 0.000 0.786 130 A CB -0.855 17.938 19.000 -0.345 0.000 0.804 130 A HN 1.052 nan 8.150 nan 0.000 0.479 131 A N 0.918 123.660 122.820 -0.129 0.000 1.915 131 A HA -0.242 4.078 4.320 0.000 0.000 0.220 131 A C 2.459 180.020 177.584 -0.039 0.000 1.198 131 A CA 2.480 54.475 52.037 -0.071 0.000 0.647 131 A CB -1.120 17.869 19.000 -0.019 0.000 0.825 131 A HN 1.116 nan 8.150 nan 0.000 0.456 132 S N -1.124 114.565 115.700 -0.019 0.000 2.507 132 S HA 0.028 4.498 4.470 0.000 0.000 0.235 132 S C 1.319 175.917 174.600 -0.004 0.000 0.988 132 S CA 1.390 59.590 58.200 -0.000 0.000 0.944 132 S CB -0.281 62.928 63.200 0.016 0.000 0.762 132 S HN 0.278 nan 8.310 nan 0.000 0.526 133 L N 0.383 121.590 121.223 -0.025 0.000 2.513 133 L HA 0.381 4.721 4.340 0.000 0.000 0.222 133 L C 2.055 178.899 176.870 -0.043 0.000 1.096 133 L CA 0.566 55.386 54.840 -0.034 0.000 0.857 133 L CB -0.217 41.813 42.059 -0.048 0.000 1.026 133 L HN 0.302 nan 8.230 nan 0.000 0.469 134 I N -1.793 118.749 120.570 -0.047 0.000 2.810 134 I HA -0.059 4.111 4.170 0.000 0.000 0.262 134 I C 2.175 178.339 176.117 0.078 0.000 1.131 134 I CA 0.581 61.880 61.300 -0.002 0.000 1.453 134 I CB -0.411 37.540 38.000 -0.082 0.000 1.161 134 I HN 0.187 nan 8.210 nan 0.000 0.444 135 M N 1.153 120.770 119.600 0.028 0.000 2.080 135 M HA -0.114 4.366 4.480 0.000 0.000 0.260 135 M C -0.080 176.240 176.300 0.033 0.000 1.068 135 M CA 2.143 57.456 55.300 0.022 0.000 1.109 135 M CB -2.577 30.026 32.600 0.006 0.000 1.342 135 M HN 0.034 nan 8.290 nan 0.000 0.405 136 P HA -0.194 nan 4.420 nan 0.000 0.215 136 P C 1.637 178.991 177.300 0.090 0.000 1.157 136 P CA 1.166 64.297 63.100 0.052 0.000 0.874 136 P CB -0.359 31.374 31.700 0.055 0.000 0.790 137 F N 0.389 120.313 119.950 -0.044 0.000 2.025 137 F HA -0.226 4.302 4.527 0.000 0.000 0.297 137 F C 1.937 177.701 175.800 -0.060 0.000 1.132 137 F CA 1.550 59.523 58.000 -0.045 0.000 1.191 137 F CB -1.317 37.654 39.000 -0.048 0.000 0.963 137 F HN -0.256 nan 8.300 nan 0.000 0.481 138 L N 0.898 122.013 121.223 -0.180 0.000 2.051 138 L HA -0.284 4.056 4.340 0.000 0.000 0.214 138 L C 2.291 178.990 176.870 -0.286 0.000 1.076 138 L CA 1.955 56.604 54.840 -0.319 0.000 0.758 138 L CB -1.521 40.458 42.059 -0.134 0.000 0.890 138 L HN 0.223 nan 8.230 nan 0.000 0.433 139 D N -1.022 119.280 120.400 -0.164 0.000 2.133 139 D HA -0.230 4.410 4.640 0.000 0.000 0.195 139 D C 2.015 178.208 176.300 -0.178 0.000 0.997 139 D CA 1.300 55.215 54.000 -0.143 0.000 0.840 139 D CB -0.159 40.598 40.800 -0.072 0.000 0.947 139 D HN 0.482 nan 8.370 nan 0.000 0.452 140 N N 0.091 118.688 118.700 -0.170 0.000 2.173 140 N HA -0.112 4.628 4.740 0.000 0.000 0.184 140 N C 1.327 176.697 175.510 -0.232 0.000 1.025 140 N CA 0.653 53.623 53.050 -0.133 0.000 0.852 140 N CB 0.254 38.714 38.487 -0.045 0.000 0.998 140 N HN 0.058 nan 8.380 nan 0.000 0.427 141 Q N 0.224 119.762 119.800 -0.437 0.000 2.425 141 Q HA 0.104 4.444 4.340 0.000 0.000 0.204 141 Q C 1.519 177.110 176.000 -0.681 0.000 0.933 141 Q CA 0.241 55.742 55.803 -0.503 0.000 0.939 141 Q CB 0.863 29.158 28.738 -0.739 0.000 1.044 141 Q HN 0.309 nan 8.270 nan 0.000 0.513 142 V N 0.225 119.710 119.914 -0.716 0.000 3.090 142 V HA 0.072 4.192 4.120 0.000 0.000 0.237 142 V C 1.036 176.586 176.094 -0.906 0.000 1.209 142 V CA 0.513 62.350 62.300 -0.771 0.000 1.209 142 V CB 0.248 31.787 31.823 -0.474 0.000 0.971 142 V HN 0.241 nan 8.190 nan 0.000 0.477 143 N N -0.388 117.940 118.700 -0.619 0.000 2.214 143 N HA 0.152 4.892 4.740 0.000 0.000 0.214 143 N C 0.849 176.207 175.510 -0.255 0.000 1.132 143 N CA 0.100 52.912 53.050 -0.397 0.000 0.856 143 N CB 0.686 39.055 38.487 -0.197 0.000 1.020 143 N HN 0.308 nan 8.380 nan 0.000 0.509 144 F N 0.062 119.942 119.950 -0.118 0.000 2.460 144 F HA -0.375 4.153 4.527 0.000 0.000 0.601 144 F C 0.578 176.338 175.800 -0.066 0.000 0.582 144 F CA 1.629 59.574 58.000 -0.092 0.000 1.042 144 F CB -1.217 37.735 39.000 -0.081 0.000 1.462 144 F HN 0.154 nan 8.300 nan 0.000 0.250 145 Y N 0.692 121.056 120.300 0.107 0.000 2.393 145 Y HA 0.602 5.152 4.550 0.000 0.000 0.341 145 Y C -0.043 175.917 175.900 0.100 0.000 0.988 145 Y CA -1.687 56.466 58.100 0.088 0.000 1.078 145 Y CB 1.024 39.517 38.460 0.056 0.000 1.203 145 Y HN 0.078 nan 8.280 nan 0.000 0.453 146 L N 3.596 124.920 121.223 0.169 0.000 2.452 146 L HA 0.421 4.761 4.340 0.000 0.000 0.267 146 L C 0.534 177.661 176.870 0.429 0.000 1.188 146 L CA -0.580 54.401 54.840 0.235 0.000 0.821 146 L CB 0.242 42.341 42.059 0.066 0.000 1.102 146 L HN 0.640 nan 8.230 nan 0.000 0.470 147 S N 0.600 116.441 115.700 0.235 0.000 2.693 147 S HA 0.236 4.706 4.470 0.000 0.000 0.276 147 S C 0.874 175.458 174.600 -0.026 0.000 1.192 147 S CA -0.419 57.847 58.200 0.109 0.000 0.994 147 S CB 1.839 65.043 63.200 0.008 0.000 1.012 147 S HN 0.515 nan 8.310 nan 0.000 0.550 148 V N 1.186 120.736 119.914 -0.607 0.000 2.332 148 V HA -0.196 3.924 4.120 0.000 0.000 0.248 148 V C 2.234 178.214 176.094 -0.190 0.000 1.055 148 V CA 2.630 64.468 62.300 -0.772 0.000 1.038 148 V CB -1.236 29.974 31.823 -1.021 0.000 0.651 148 V HN 0.955 nan 8.190 nan 0.000 0.450 149 E N -0.033 120.082 120.200 -0.142 0.000 2.110 149 E HA -0.238 4.112 4.350 0.000 0.000 0.193 149 E C 2.110 178.707 176.600 -0.006 0.000 0.988 149 E CA 1.497 57.866 56.400 -0.052 0.000 0.804 149 E CB -0.257 29.417 29.700 -0.042 0.000 0.745 149 E HN 0.737 nan 8.360 nan 0.000 0.458 150 E N 0.318 120.527 120.200 0.015 0.000 2.072 150 E HA -0.110 4.240 4.350 0.000 0.000 0.190 150 E C 1.872 178.506 176.600 0.057 0.000 0.982 150 E CA 0.801 57.224 56.400 0.039 0.000 0.803 150 E CB -0.110 29.622 29.700 0.054 0.000 0.755 150 E HN 0.093 nan 8.360 nan 0.000 0.453 151 V N 1.067 121.048 119.914 0.112 0.000 2.295 151 V HA -0.247 3.873 4.120 0.000 0.000 0.246 151 V C 2.406 178.562 176.094 0.103 0.000 1.049 151 V CA 1.861 64.249 62.300 0.146 0.000 1.024 151 V CB -0.493 31.522 31.823 0.320 0.000 0.648 151 V HN 0.350 nan 8.190 nan 0.000 0.447 152 I N -0.446 120.173 120.570 0.083 0.000 2.423 152 I HA -0.280 3.890 4.170 0.000 0.000 0.254 152 I C 2.477 178.589 176.117 -0.008 0.000 1.151 152 I CA 1.539 62.863 61.300 0.040 0.000 1.421 152 I CB -0.510 37.506 38.000 0.026 0.000 1.079 152 I HN 0.361 nan 8.210 nan 0.000 0.431 153 K N 0.875 121.278 120.400 0.004 0.000 2.031 153 K HA -0.081 4.239 4.320 0.000 0.000 0.205 153 K C 2.136 178.764 176.600 0.046 0.000 1.049 153 K CA 1.103 57.386 56.287 -0.006 0.000 0.939 153 K CB -0.124 32.383 32.500 0.011 0.000 0.717 153 K HN 0.249 nan 8.250 nan 0.000 0.438 154 L N 0.793 122.063 121.223 0.079 0.000 2.042 154 L HA -0.221 4.119 4.340 0.000 0.000 0.210 154 L C 2.380 179.374 176.870 0.207 0.000 1.076 154 L CA 0.988 55.918 54.840 0.150 0.000 0.749 154 L CB -0.601 41.484 42.059 0.043 0.000 0.893 154 L HN 0.017 nan 8.230 nan 0.000 0.432 155 V N -0.082 119.923 119.914 0.151 0.000 2.261 155 V HA -0.299 3.821 4.120 0.000 0.000 0.246 155 V C 2.647 178.882 176.094 0.235 0.000 1.047 155 V CA 1.860 64.287 62.300 0.213 0.000 1.015 155 V CB -0.603 31.296 31.823 0.127 0.000 0.642 155 V HN 0.420 nan 8.190 nan 0.000 0.446 156 R N -0.114 120.413 120.500 0.044 0.000 2.091 156 R HA -0.192 4.148 4.340 0.000 0.000 0.238 156 R C 2.067 178.392 176.300 0.041 0.000 1.136 156 R CA 1.913 57.987 56.100 -0.043 0.000 0.959 156 R CB -0.547 29.601 30.300 -0.253 0.000 0.856 156 R HN 0.517 nan 8.270 nan 0.000 0.437 157 D N 0.027 120.457 120.400 0.049 0.000 2.117 157 D HA -0.078 4.562 4.640 0.000 0.000 0.198 157 D C 1.954 178.232 176.300 -0.036 0.000 0.982 157 D CA 1.139 55.143 54.000 0.007 0.000 0.828 157 D CB -0.248 40.580 40.800 0.046 0.000 0.967 157 D HN 0.002 nan 8.370 nan 0.000 0.464 158 S N -0.286 115.459 115.700 0.076 0.000 2.387 158 S HA -0.145 4.325 4.470 0.000 0.000 0.230 158 S C 1.695 176.225 174.600 -0.118 0.000 1.035 158 S CA 0.825 59.014 58.200 -0.018 0.000 1.014 158 S CB -0.248 63.035 63.200 0.137 0.000 0.836 158 S HN 0.210 nan 8.310 nan 0.000 0.466 159 F N 1.551 121.469 119.950 -0.053 0.000 2.270 159 F HA -0.020 4.507 4.527 0.000 0.000 0.295 159 F C 2.879 178.641 175.800 -0.063 0.000 1.087 159 F CA 1.287 59.256 58.000 -0.052 0.000 1.365 159 F CB -1.123 37.852 39.000 -0.042 0.000 1.056 159 F HN 0.243 nan 8.300 nan 0.000 0.506 160 T N -3.472 111.133 114.554 0.086 0.000 2.867 160 T HA -0.138 4.212 4.350 0.000 0.000 0.268 160 T C 2.168 176.849 174.700 -0.031 0.000 1.057 160 T CA 1.549 63.660 62.100 0.018 0.000 1.136 160 T CB -0.670 68.189 68.868 -0.015 0.000 0.874 160 T HN 0.094 nan 8.240 nan 0.000 0.466 161 S N 1.655 117.302 115.700 -0.088 0.000 2.345 161 S HA 0.181 4.651 4.470 0.000 0.000 0.219 161 S C 2.684 177.220 174.600 -0.107 0.000 1.031 161 S CA 0.905 59.025 58.200 -0.133 0.000 0.984 161 S CB -0.917 62.135 63.200 -0.247 0.000 0.874 161 S HN 0.744 nan 8.310 nan 0.000 0.451 162 A N 1.175 123.910 122.820 -0.141 0.000 1.917 162 A HA -0.177 4.144 4.320 0.000 0.000 0.219 162 A C 2.282 179.846 177.584 -0.033 0.000 1.182 162 A CA 2.315 54.275 52.037 -0.129 0.000 0.633 162 A CB -1.505 17.328 19.000 -0.278 0.000 0.819 162 A HN 0.499 nan 8.150 nan 0.000 0.448 163 T N -0.125 114.423 114.554 -0.010 0.000 2.759 163 T HA -0.128 4.222 4.350 0.000 0.000 0.269 163 T C 1.796 176.514 174.700 0.030 0.000 1.042 163 T CA 1.510 63.632 62.100 0.036 0.000 1.140 163 T CB -0.229 68.671 68.868 0.053 0.000 0.864 163 T HN 0.506 nan 8.240 nan 0.000 0.455 164 E N 0.861 121.064 120.200 0.004 0.000 2.072 164 E HA -0.021 4.329 4.350 0.000 0.000 0.191 164 E C 2.252 178.853 176.600 0.001 0.000 0.985 164 E CA 0.862 57.261 56.400 -0.002 0.000 0.801 164 E CB -0.011 29.675 29.700 -0.023 0.000 0.750 164 E HN 0.299 nan 8.360 nan 0.000 0.452 165 R N -0.311 120.191 120.500 0.002 0.000 2.334 165 R HA 0.130 4.470 4.340 0.000 0.000 0.212 165 R C 0.177 176.487 176.300 0.016 0.000 0.897 165 R CA 0.058 56.159 56.100 0.001 0.000 1.056 165 R CB 0.056 30.350 30.300 -0.010 0.000 1.046 165 R HN 0.178 nan 8.270 nan 0.000 0.513 166 H N 0.551 119.601 119.070 -0.034 0.000 2.646 166 H HA 0.190 4.746 4.556 0.000 0.000 0.328 166 H C 1.498 176.813 175.328 -0.021 0.000 0.998 166 H CA -0.347 55.682 56.048 -0.031 0.000 1.225 166 H CB 1.057 30.792 29.762 -0.045 0.000 1.457 166 H HN -0.010 nan 8.280 nan 0.000 0.505 167 I N 0.992 121.517 120.570 -0.076 0.000 2.850 167 I HA -0.132 4.038 4.170 0.000 0.000 0.266 167 I C 0.707 176.878 176.117 0.091 0.000 1.257 167 I CA 1.155 62.457 61.300 0.003 0.000 1.465 167 I CB 0.034 37.995 38.000 -0.065 0.000 1.091 167 I HN 0.587 nan 8.210 nan 0.000 0.467 168 Q N 0.968 120.950 119.800 0.305 0.000 2.360 168 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 168 Q C -0.125 175.949 176.000 0.123 0.000 0.915 168 Q CA -0.007 55.914 55.803 0.198 0.000 0.943 168 Q CB 1.067 29.933 28.738 0.215 0.000 1.064 168 Q HN 0.415 nan 8.270 nan 0.000 0.511 169 V N 0.099 120.092 119.914 0.132 0.000 2.495 169 V HA 0.821 4.941 4.120 0.000 0.000 0.298 169 V C 0.350 176.502 176.094 0.097 0.000 1.031 169 V CA -0.278 62.071 62.300 0.081 0.000 0.871 169 V CB 1.500 33.335 31.823 0.020 0.000 0.988 169 V HN 0.385 nan 8.190 nan 0.000 0.432 170 G N 2.321 111.187 108.800 0.111 0.000 2.344 170 G HA2 0.425 4.385 3.960 0.000 0.000 0.282 170 G HA3 0.425 4.385 3.960 0.000 0.000 0.282 170 G C -0.674 174.293 174.900 0.112 0.000 1.281 170 G CA 0.350 45.512 45.100 0.103 0.000 0.877 170 G HN 0.546 nan 8.290 nan 0.000 0.494 171 D N -1.252 119.209 120.400 0.103 0.000 4.173 171 D HA -0.155 4.485 4.640 0.000 0.000 0.206 171 D C 0.860 177.253 176.300 0.155 0.000 1.143 171 D CA 3.362 57.439 54.000 0.129 0.000 2.351 171 D CB -1.434 39.455 40.800 0.148 0.000 1.180 171 D HN 1.909 nan 8.370 nan 0.000 0.409 172 G N -0.232 108.673 108.800 0.175 0.000 2.720 172 G HA2 0.536 4.496 3.960 0.000 0.000 0.295 172 G HA3 0.536 4.496 3.960 0.000 0.000 0.295 172 G C -2.084 172.858 174.900 0.070 0.000 1.437 172 G CA -0.306 44.883 45.100 0.149 0.000 0.886 172 G HN 0.299 nan 8.290 nan 0.000 0.509 173 L N 0.285 121.394 121.223 -0.190 0.000 2.356 173 L HA 0.837 5.177 4.340 0.000 0.000 0.277 173 L C -0.417 176.403 176.870 -0.083 0.000 0.996 173 L CA -0.849 53.868 54.840 -0.205 0.000 0.822 173 L CB 1.865 43.726 42.059 -0.330 0.000 1.256 173 L HN 0.639 nan 8.230 nan 0.000 0.413 174 E N 5.007 125.221 120.200 0.024 0.000 2.199 174 E HA 0.601 4.951 4.350 0.000 0.000 0.265 174 E C -1.437 175.160 176.600 -0.005 0.000 0.882 174 E CA -0.537 55.953 56.400 0.151 0.000 0.759 174 E CB 1.325 31.154 29.700 0.215 0.000 1.148 174 E HN 0.701 nan 8.360 nan 0.000 0.412 175 I N 4.231 124.821 120.570 0.033 0.000 2.530 175 I HA 0.352 4.522 4.170 0.000 0.000 0.297 175 I C -0.968 175.170 176.117 0.036 0.000 1.011 175 I CA -1.164 60.145 61.300 0.014 0.000 1.107 175 I CB 1.392 39.423 38.000 0.050 0.000 1.285 175 I HN 0.397 nan 8.210 nan 0.000 0.436 176 L N 6.520 127.763 121.223 0.033 0.000 2.333 176 L HA 0.552 4.892 4.340 0.000 0.000 0.280 176 L C -0.535 176.378 176.870 0.072 0.000 1.004 176 L CA -0.132 54.733 54.840 0.043 0.000 0.820 176 L CB 1.661 43.737 42.059 0.029 0.000 1.247 176 L HN 0.376 nan 8.230 nan 0.000 0.416 177 I N 3.883 124.501 120.570 0.080 0.000 2.389 177 I HA 0.443 4.613 4.170 0.000 0.000 0.288 177 I C -0.727 175.456 176.117 0.110 0.000 0.999 177 I CA -0.894 60.474 61.300 0.114 0.000 1.129 177 I CB 1.846 39.909 38.000 0.104 0.000 1.288 177 I HN 0.120 nan 8.210 nan 0.000 0.444 178 V N 5.230 125.226 119.914 0.136 0.000 2.370 178 V HA 0.535 4.655 4.120 0.000 0.000 0.279 178 V C 0.355 176.537 176.094 0.147 0.000 1.029 178 V CA -0.266 62.104 62.300 0.117 0.000 0.870 178 V CB 1.331 33.212 31.823 0.096 0.000 0.984 178 V HN 0.921 nan 8.190 nan 0.000 0.451 179 T N 1.506 116.127 114.554 0.113 0.000 2.864 179 T HA 0.595 4.945 4.350 0.000 0.000 0.289 179 T C -0.198 174.548 174.700 0.076 0.000 1.082 179 T CA -1.097 61.070 62.100 0.112 0.000 1.009 179 T CB 1.863 70.783 68.868 0.086 0.000 1.234 179 T HN 0.710 nan 8.240 nan 0.000 0.526 183 G N 0.386 109.210 108.800 0.040 0.000 2.318 183 G HA2 0.014 3.974 3.960 0.000 0.000 0.367 183 G HA3 0.014 3.974 3.960 0.000 0.000 0.367 183 G C -1.473 173.457 174.900 0.049 0.000 1.260 183 G CA -0.377 44.748 45.100 0.041 0.000 1.055 183 G HN 0.110 nan 8.290 nan 0.000 0.484 184 V N 1.554 121.495 119.914 0.045 0.000 2.347 184 V HA 0.663 4.783 4.120 0.000 0.000 0.280 184 V C 0.717 176.834 176.094 0.039 0.000 1.021 184 V CA -0.303 62.026 62.300 0.049 0.000 0.847 184 V CB 1.120 32.974 31.823 0.052 0.000 0.990 184 V HN 0.852 nan 8.190 nan 0.000 0.444 185 R N 4.239 124.764 120.500 0.042 0.000 2.720 185 R HA 0.677 5.017 4.340 0.000 0.000 0.272 185 R C -0.650 175.670 176.300 0.034 0.000 0.991 185 R CA -0.828 55.291 56.100 0.032 0.000 1.010 185 R CB 1.469 31.786 30.300 0.028 0.000 1.141 185 R HN 0.645 nan 8.270 nan 0.000 0.494 186 K N 1.945 122.360 120.400 0.025 0.000 2.471 186 K HA 0.264 4.584 4.320 0.000 0.000 0.252 186 K C -1.419 175.194 176.600 0.021 0.000 0.938 186 K CA -0.500 55.803 56.287 0.027 0.000 0.796 186 K CB 1.688 34.199 32.500 0.018 0.000 1.161 186 K HN 0.588 nan 8.250 nan 0.000 0.425 187 E N 2.881 123.103 120.200 0.037 0.000 2.277 187 E HA 0.393 4.743 4.350 0.000 0.000 0.266 187 E C -1.567 175.036 176.600 0.005 0.000 0.901 187 E CA -0.940 55.456 56.400 -0.008 0.000 0.782 187 E CB 2.005 31.736 29.700 0.051 0.000 1.228 187 E HN 0.360 nan 8.360 nan 0.000 0.424 188 F N 1.923 121.637 119.950 -0.393 0.000 2.578 188 F HA 0.512 5.039 4.527 0.000 0.000 0.311 188 F C -1.849 173.551 175.800 -0.667 0.000 1.094 188 F CA -0.556 57.240 58.000 -0.340 0.000 0.923 188 F CB 1.204 40.077 39.000 -0.211 0.000 1.230 188 F HN 0.388 nan 8.300 nan 0.000 0.450 189 Y N 2.792 122.416 120.300 -1.127 0.000 2.534 189 Y HA 0.375 4.925 4.550 0.000 0.000 0.345 189 Y C -0.330 174.935 175.900 -1.058 0.000 1.031 189 Y CA -1.127 56.476 58.100 -0.828 0.000 1.022 189 Y CB 1.684 39.903 38.460 -0.402 0.000 1.292 189 Y HN 0.445 nan 8.280 nan 0.000 0.459 190 E N 2.902 122.854 120.200 -0.413 0.000 2.373 190 E HA 0.456 4.806 4.350 0.000 0.000 0.263 190 E C -1.007 175.535 176.600 -0.096 0.000 1.073 190 E CA -0.225 56.048 56.400 -0.211 0.000 0.894 190 E CB 1.432 31.110 29.700 -0.036 0.000 1.008 190 E HN 0.510 nan 8.360 nan 0.000 0.420 191 L N 1.285 122.492 121.223 -0.027 0.000 2.350 191 L HA 0.365 4.705 4.340 0.000 0.000 0.260 191 L C 0.021 176.914 176.870 0.039 0.000 1.015 191 L CA -1.036 53.813 54.840 0.015 0.000 0.821 191 L CB 1.871 43.956 42.059 0.043 0.000 1.370 191 L HN 0.242 nan 8.230 nan 0.000 0.416 192 K N 0.905 121.327 120.400 0.038 0.000 2.524 192 K HA 0.012 4.332 4.320 0.000 0.000 0.279 192 K C 0.303 176.934 176.600 0.053 0.000 0.993 192 K CA 0.361 56.672 56.287 0.040 0.000 1.030 192 K CB 0.501 33.021 32.500 0.033 0.000 0.891 192 K HN 0.431 nan 8.250 nan 0.000 0.488 193 R N 1.678 122.209 120.500 0.053 0.000 2.356 193 R HA -0.017 4.324 4.340 0.000 0.000 0.234 193 R C 0.103 176.437 176.300 0.056 0.000 0.929 193 R CA -0.055 56.081 56.100 0.060 0.000 1.084 193 R CB -0.134 30.202 30.300 0.061 0.000 1.105 193 R HN 0.676 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.430 120.400 0.049 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.029 54.000 0.048 0.000 0.868 194 D CB 0.000 40.824 40.800 0.039 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683