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 10gs_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.023 177.300 -0.462 0.000 1.155 2 P CA 0.000 62.861 63.100 -0.399 0.000 0.800 2 P CB 0.000 31.561 31.700 -0.232 0.000 0.726 3 Y N -0.208 120.062 120.300 -0.050 0.000 2.446 3 Y HA 0.691 5.244 4.550 0.004 0.000 0.338 3 Y C 0.135 175.949 175.900 -0.143 0.000 1.055 3 Y CA -0.230 57.754 58.100 -0.194 0.000 1.101 3 Y CB 2.202 40.655 38.460 -0.011 0.000 1.221 3 Y HN 0.097 nan 8.280 nan 0.000 0.460 4 T N 2.302 116.743 114.554 -0.188 0.000 3.011 4 T HA 0.433 4.786 4.350 0.004 0.000 0.303 4 T C -1.334 173.318 174.700 -0.080 0.000 0.997 4 T CA -0.715 61.349 62.100 -0.059 0.000 1.007 4 T CB 1.037 69.850 68.868 -0.091 0.000 1.017 4 T HN 0.560 nan 8.240 nan 0.000 0.443 5 V N 2.822 122.827 119.914 0.151 0.000 2.384 5 V HA 0.814 4.937 4.120 0.004 0.000 0.287 5 V C -0.703 175.478 176.094 0.144 0.000 1.020 5 V CA -0.527 61.890 62.300 0.195 0.000 0.850 5 V CB 1.224 33.188 31.823 0.234 0.000 0.987 5 V HN 0.638 nan 8.190 nan 0.000 0.436 6 V N 7.943 127.912 119.914 0.092 0.000 2.350 6 V HA 0.625 4.748 4.120 0.004 0.000 0.276 6 V C -0.460 175.682 176.094 0.080 0.000 1.028 6 V CA -0.243 62.093 62.300 0.059 0.000 0.860 6 V CB 0.649 32.485 31.823 0.022 0.000 0.990 6 V HN 0.976 nan 8.190 nan 0.000 0.453 7 Y N 4.406 124.603 120.300 -0.170 0.000 2.713 7 Y HA 0.612 5.164 4.550 0.004 0.000 0.335 7 Y C -0.838 174.866 175.900 -0.327 0.000 1.222 7 Y CA -1.927 55.990 58.100 -0.304 0.000 1.061 7 Y CB 1.421 39.825 38.460 -0.093 0.000 1.314 7 Y HN 0.474 nan 8.280 nan 0.000 0.453 8 F N 3.933 123.418 119.950 -0.774 0.000 2.440 8 F HA 0.344 4.874 4.527 0.004 0.000 0.323 8 F C -1.569 174.033 175.800 -0.330 0.000 1.192 8 F CA -1.849 55.816 58.000 -0.558 0.000 1.252 8 F CB 0.077 38.653 39.000 -0.706 0.000 1.214 8 F HN 0.203 nan 8.300 nan 0.000 0.578 9 P HA 0.093 nan 4.420 nan 0.000 0.232 9 P C -0.885 176.436 177.300 0.036 0.000 1.738 9 P CA 0.389 63.516 63.100 0.044 0.000 0.948 9 P CB -0.326 31.397 31.700 0.038 0.000 1.943 10 V N -2.086 117.865 119.914 0.062 0.000 3.181 10 V HA 0.471 4.593 4.120 0.004 0.000 0.308 10 V C 1.326 177.560 176.094 0.233 0.000 1.214 10 V CA -1.195 61.160 62.300 0.092 0.000 1.053 10 V CB 2.360 34.220 31.823 0.061 0.000 1.069 10 V HN -0.095 nan 8.190 nan 0.000 0.441 11 R N 1.244 121.838 120.500 0.155 0.000 2.055 11 R HA 0.259 4.602 4.340 0.004 0.000 0.228 11 R C 1.800 178.259 176.300 0.265 0.000 1.143 11 R CA 1.342 57.538 56.100 0.160 0.000 0.945 11 R CB -0.840 29.464 30.300 0.006 0.000 0.841 11 R HN 1.371 nan 8.270 nan 0.000 0.429 12 G N 1.466 110.422 108.800 0.260 0.000 2.672 12 G HA2 -0.416 3.547 3.960 0.004 0.000 0.356 12 G HA3 -0.416 3.547 3.960 0.004 0.000 0.356 12 G C 0.561 175.560 174.900 0.165 0.000 1.312 12 G CA 1.034 46.313 45.100 0.298 0.000 0.980 12 G HN 0.405 nan 8.290 nan 0.000 0.540 13 R N -0.647 119.913 120.500 0.101 0.000 2.319 13 R HA 0.229 4.572 4.340 0.004 0.000 0.204 13 R C 1.663 177.804 176.300 -0.265 0.000 0.954 13 R CA 0.623 56.677 56.100 -0.077 0.000 1.066 13 R CB -0.328 29.942 30.300 -0.049 0.000 0.991 13 R HN 0.385 nan 8.270 nan 0.000 0.486 14 C N -1.120 117.985 119.300 -0.325 0.000 3.228 14 C HA 0.303 4.766 4.460 0.004 0.000 0.290 14 C C 2.434 177.363 174.990 -0.101 0.000 1.301 14 C CA -0.220 58.611 59.018 -0.312 0.000 1.703 14 C CB 0.166 27.646 27.740 -0.433 0.000 2.141 14 C HN 0.543 nan 8.230 nan 0.000 0.656 15 A N 1.542 124.373 122.820 0.019 0.000 1.873 15 A HA -0.076 4.247 4.320 0.004 0.000 0.218 15 A C 2.359 179.997 177.584 0.090 0.000 1.193 15 A CA 2.376 54.504 52.037 0.152 0.000 0.629 15 A CB -0.942 18.171 19.000 0.188 0.000 0.826 15 A HN 0.566 nan 8.150 nan 0.000 0.447 16 A N 0.086 122.913 122.820 0.011 0.000 1.877 16 A HA -0.001 4.321 4.320 0.004 0.000 0.216 16 A C 2.153 179.633 177.584 -0.173 0.000 1.186 16 A CA 1.788 53.815 52.037 -0.018 0.000 0.620 16 A CB -0.843 18.160 19.000 0.005 0.000 0.822 16 A HN 1.122 nan 8.150 nan 0.000 0.443 17 L N -1.993 119.073 121.223 -0.262 0.000 2.201 17 L HA 0.023 4.366 4.340 0.004 0.000 0.212 17 L C 2.144 178.654 176.870 -0.600 0.000 1.105 17 L CA 1.904 56.477 54.840 -0.445 0.000 0.775 17 L CB -0.585 41.179 42.059 -0.491 0.000 0.913 17 L HN 0.174 nan 8.230 nan 0.000 0.440 18 R N -0.226 119.985 120.500 -0.482 0.000 2.073 18 R HA 0.073 4.416 4.340 0.004 0.000 0.229 18 R C 2.287 178.096 176.300 -0.819 0.000 1.120 18 R CA 1.832 57.543 56.100 -0.648 0.000 0.967 18 R CB -0.441 29.824 30.300 -0.058 0.000 0.862 18 R HN 0.406 nan 8.270 nan 0.000 0.436 19 M N 0.469 119.770 119.600 -0.498 0.000 2.159 19 M HA -0.169 4.314 4.480 0.004 0.000 0.263 19 M C 2.349 178.230 176.300 -0.697 0.000 1.063 19 M CA 1.463 56.483 55.300 -0.466 0.000 1.110 19 M CB -0.308 32.264 32.600 -0.047 0.000 1.374 19 M HN 0.221 nan 8.290 nan 0.000 0.411 20 L N 0.635 121.288 121.223 -0.949 0.000 1.994 20 L HA -0.221 4.122 4.340 0.004 0.000 0.208 20 L C 2.272 178.649 176.870 -0.822 0.000 1.071 20 L CA 1.416 55.438 54.840 -1.364 0.000 0.745 20 L CB -0.191 41.241 42.059 -1.044 0.000 0.892 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.392 120.370 121.223 -0.769 0.000 2.017 21 L HA -0.216 4.127 4.340 0.004 0.000 0.208 21 L C 2.842 179.525 176.870 -0.311 0.000 1.073 21 L CA 1.238 55.712 54.840 -0.609 0.000 0.745 21 L CB -0.853 40.580 42.059 -1.043 0.000 0.894 21 L HN 0.377 nan 8.230 nan 0.000 0.432 22 A N -0.037 122.545 122.820 -0.396 0.000 1.865 22 A HA -0.312 4.010 4.320 0.004 0.000 0.217 22 A C 1.982 179.507 177.584 -0.098 0.000 1.191 22 A CA 2.288 54.245 52.037 -0.135 0.000 0.623 22 A CB -0.803 17.873 19.000 -0.541 0.000 0.826 22 A HN 0.430 nan 8.150 nan 0.000 0.444 23 D N -1.192 119.099 120.400 -0.181 0.000 2.218 23 D HA -0.112 4.530 4.640 0.004 0.000 0.204 23 D C 1.769 178.052 176.300 -0.029 0.000 0.976 23 D CA 0.987 54.957 54.000 -0.049 0.000 0.853 23 D CB 0.012 40.841 40.800 0.048 0.000 0.939 23 D HN 0.311 nan 8.370 nan 0.000 0.481 24 Q N -0.615 119.128 119.800 -0.096 0.000 2.403 24 Q HA 0.192 4.534 4.340 0.004 0.000 0.203 24 Q C 1.161 177.163 176.000 0.004 0.000 0.932 24 Q CA 0.660 56.435 55.803 -0.047 0.000 0.945 24 Q CB 0.549 29.229 28.738 -0.097 0.000 1.045 24 Q HN 0.369 nan 8.270 nan 0.000 0.511 25 G N 1.527 110.342 108.800 0.025 0.000 2.221 25 G HA2 -0.223 3.740 3.960 0.004 0.000 0.265 25 G HA3 -0.223 3.740 3.960 0.004 0.000 0.265 25 G C -0.051 174.910 174.900 0.103 0.000 1.041 25 G CA 0.062 45.200 45.100 0.063 0.000 0.807 25 G HN 0.182 nan 8.290 nan 0.000 0.502 26 Q N 0.017 119.905 119.800 0.147 0.000 2.222 26 Q HA 0.637 4.979 4.340 0.004 0.000 0.252 26 Q C 0.121 176.360 176.000 0.398 0.000 0.926 26 Q CA -0.247 55.706 55.803 0.249 0.000 0.899 26 Q CB 1.787 30.675 28.738 0.251 0.000 1.250 26 Q HN 0.317 nan 8.270 nan 0.000 0.441 27 S N 1.718 117.629 115.700 0.352 0.000 2.525 27 S HA 0.744 5.216 4.470 0.004 0.000 0.290 27 S C -0.702 174.183 174.600 0.476 0.000 1.152 27 S CA -0.814 57.549 58.200 0.272 0.000 1.072 27 S CB 0.659 63.915 63.200 0.092 0.000 1.027 27 S HN 0.597 nan 8.310 nan 0.000 0.500 28 W N 1.079 122.443 121.300 0.106 0.000 3.137 28 W HA 0.773 5.435 4.660 0.004 0.000 0.324 28 W C -1.437 175.125 176.519 0.071 0.000 1.253 28 W CA -1.083 56.338 57.345 0.126 0.000 1.183 28 W CB 0.723 30.287 29.460 0.173 0.000 1.424 28 W HN 0.472 nan 8.180 nan 0.000 0.566 29 K N 1.690 122.214 120.400 0.207 0.000 2.159 29 K HA 0.366 4.688 4.320 0.004 0.000 0.266 29 K C -0.717 175.992 176.600 0.180 0.000 0.975 29 K CA -0.164 56.165 56.287 0.070 0.000 0.865 29 K CB 1.386 33.912 32.500 0.043 0.000 1.087 29 K HN 0.434 nan 8.250 nan 0.000 0.446 30 E N 3.342 123.606 120.200 0.107 0.000 2.134 30 E HA 0.153 4.505 4.350 0.004 0.000 0.278 30 E C -0.787 175.874 176.600 0.102 0.000 0.959 30 E CA -0.509 55.993 56.400 0.171 0.000 0.783 30 E CB 1.510 31.311 29.700 0.167 0.000 1.095 30 E HN 0.510 nan 8.360 nan 0.000 0.399 31 E N 2.588 122.849 120.200 0.101 0.000 2.070 31 E HA 0.211 4.564 4.350 0.004 0.000 0.261 31 E C -0.520 176.113 176.600 0.055 0.000 0.926 31 E CA -0.599 55.838 56.400 0.061 0.000 0.760 31 E CB 1.502 31.229 29.700 0.045 0.000 1.133 31 E HN 0.177 nan 8.360 nan 0.000 0.420 32 V N 3.403 123.347 119.914 0.050 0.000 2.508 32 V HA 0.129 4.252 4.120 0.004 0.000 0.281 32 V C 0.413 176.517 176.094 0.017 0.000 1.041 32 V CA -0.434 61.888 62.300 0.036 0.000 1.016 32 V CB 1.335 33.187 31.823 0.049 0.000 0.984 32 V HN 0.272 nan 8.190 nan 0.000 0.478 33 V N 4.902 124.795 119.914 -0.034 0.000 2.384 33 V HA 0.414 4.537 4.120 0.004 0.000 0.287 33 V C 0.508 176.658 176.094 0.094 0.000 1.020 33 V CA -0.468 61.828 62.300 -0.007 0.000 0.850 33 V CB 1.977 33.713 31.823 -0.146 0.000 0.987 33 V HN 1.049 nan 8.190 nan 0.000 0.436 34 T N 1.593 116.236 114.554 0.149 0.000 2.874 34 T HA 0.295 4.648 4.350 0.004 0.000 0.281 34 T C 1.206 176.061 174.700 0.258 0.000 0.994 34 T CA -0.062 62.141 62.100 0.171 0.000 1.015 34 T CB 1.740 70.674 68.868 0.109 0.000 1.028 34 T HN 0.282 nan 8.240 nan 0.000 0.523 35 V N 1.242 121.263 119.914 0.179 0.000 2.594 35 V HA -0.132 3.990 4.120 0.004 0.000 0.253 35 V C 2.287 178.503 176.094 0.204 0.000 1.069 35 V CA 2.211 64.609 62.300 0.163 0.000 1.082 35 V CB -0.996 30.844 31.823 0.028 0.000 0.680 35 V HN 0.968 nan 8.190 nan 0.000 0.469 36 E N -0.256 120.034 120.200 0.149 0.000 2.028 36 E HA -0.163 4.190 4.350 0.004 0.000 0.191 36 E C 2.199 178.886 176.600 0.144 0.000 0.988 36 E CA 1.879 58.350 56.400 0.118 0.000 0.799 36 E CB -0.639 29.109 29.700 0.080 0.000 0.755 36 E HN 0.583 nan 8.360 nan 0.000 0.447 37 T N 0.896 115.549 114.554 0.166 0.000 2.720 37 T HA -0.219 4.134 4.350 0.004 0.000 0.268 37 T C 1.278 176.116 174.700 0.230 0.000 1.037 37 T CA 1.175 63.374 62.100 0.166 0.000 1.144 37 T CB -0.401 68.565 68.868 0.163 0.000 0.864 37 T HN 0.388 nan 8.240 nan 0.000 0.444 38 W N 1.802 123.171 121.300 0.116 0.000 2.358 38 W HA -0.123 4.539 4.660 0.003 0.000 0.303 38 W C 1.887 178.464 176.519 0.097 0.000 1.208 38 W CA 1.050 58.485 57.345 0.150 0.000 1.274 38 W CB -0.181 29.470 29.460 0.318 0.000 1.138 38 W HN 0.350 nan 8.180 nan 0.000 0.515 39 Q N 0.013 119.912 119.800 0.165 0.000 2.437 39 Q HA -0.192 4.150 4.340 0.004 0.000 0.210 39 Q C 2.024 178.002 176.000 -0.036 0.000 0.972 39 Q CA 0.912 56.729 55.803 0.024 0.000 0.903 39 Q CB -0.265 28.519 28.738 0.076 0.000 0.967 39 Q HN 0.303 nan 8.270 nan 0.000 0.486 40 E N -0.122 120.066 120.200 -0.019 0.000 2.204 40 E HA -0.171 4.182 4.350 0.004 0.000 0.194 40 E C 1.252 177.801 176.600 -0.085 0.000 0.989 40 E CA 1.289 57.670 56.400 -0.031 0.000 0.824 40 E CB 0.118 29.817 29.700 -0.001 0.000 0.756 40 E HN 0.447 nan 8.360 nan 0.000 0.477 41 G N 0.149 108.848 108.800 -0.168 0.000 2.345 41 G HA2 -0.406 3.556 3.960 0.004 0.000 0.218 41 G HA3 -0.406 3.556 3.960 0.004 0.000 0.218 41 G C 1.347 176.122 174.900 -0.208 0.000 1.058 41 G CA 1.173 46.141 45.100 -0.220 0.000 0.632 41 G HN 0.490 nan 8.290 nan 0.000 0.508 42 S N 0.847 116.470 115.700 -0.127 0.000 2.365 42 S HA 0.006 4.479 4.470 0.004 0.000 0.225 42 S C 2.283 176.827 174.600 -0.094 0.000 1.039 42 S CA 1.663 59.809 58.200 -0.089 0.000 1.033 42 S CB -0.457 62.717 63.200 -0.043 0.000 0.887 42 S HN 0.736 nan 8.310 nan 0.000 0.447 43 L N 1.463 122.634 121.223 -0.088 0.000 2.017 43 L HA -0.105 4.238 4.340 0.004 0.000 0.208 43 L C 2.917 179.719 176.870 -0.113 0.000 1.073 43 L CA 2.046 56.875 54.840 -0.019 0.000 0.745 43 L CB -0.539 41.594 42.059 0.125 0.000 0.894 43 L HN 0.448 nan 8.230 nan 0.000 0.432 44 K N -0.133 119.965 120.400 -0.503 0.000 2.074 44 K HA -0.234 4.088 4.320 0.004 0.000 0.209 44 K C 1.911 178.364 176.600 -0.244 0.000 1.048 44 K CA 1.607 57.487 56.287 -0.677 0.000 0.926 44 K CB -0.104 31.729 32.500 -1.111 0.000 0.713 44 K HN 0.411 nan 8.250 nan 0.000 0.444 45 A N 0.726 123.423 122.820 -0.206 0.000 1.972 45 A HA -0.131 4.192 4.320 0.004 0.000 0.219 45 A C 1.991 179.526 177.584 -0.081 0.000 1.169 45 A CA 2.037 54.001 52.037 -0.122 0.000 0.635 45 A CB -0.480 18.456 19.000 -0.106 0.000 0.810 45 A HN 0.553 nan 8.150 nan 0.000 0.446 46 S N -1.926 113.743 115.700 -0.051 0.000 2.528 46 S HA 0.057 4.530 4.470 0.004 0.000 0.219 46 S C 0.585 175.182 174.600 -0.005 0.000 0.985 46 S CA 0.085 58.277 58.200 -0.013 0.000 0.914 46 S CB -0.998 62.217 63.200 0.026 0.000 0.776 46 S HN 0.418 nan 8.310 nan 0.000 0.526 47 C N 2.662 121.953 119.300 -0.015 0.000 2.514 47 C HA 0.389 4.851 4.460 0.004 0.000 0.392 47 C C 1.860 176.594 174.990 -0.427 0.000 1.294 47 C CA -0.781 58.157 59.018 -0.134 0.000 1.957 47 C CB -0.001 27.822 27.740 0.137 0.000 2.541 47 C HN 0.601 nan 8.230 nan 0.000 0.569 48 L N 3.692 124.343 121.223 -0.954 0.000 2.010 48 L HA -0.193 4.150 4.340 0.004 0.000 0.219 48 L C 1.350 177.814 176.870 -0.677 0.000 1.077 48 L CA 2.384 56.714 54.840 -0.850 0.000 0.773 48 L CB -0.539 40.837 42.059 -1.140 0.000 0.892 48 L HN 0.798 nan 8.230 nan 0.000 0.436 49 Y N -0.574 119.561 120.300 -0.275 0.000 2.555 49 Y HA 0.475 5.026 4.550 0.002 0.000 0.259 49 Y C 1.612 177.509 175.900 -0.005 0.000 1.179 49 Y CA -0.205 57.841 58.100 -0.090 0.000 1.230 49 Y CB -0.168 38.270 38.460 -0.036 0.000 1.146 49 Y HN 0.240 nan 8.280 nan 0.000 0.526 50 G N 0.648 109.498 108.800 0.084 0.000 2.198 50 G HA2 -0.253 3.710 3.960 0.004 0.000 0.260 50 G HA3 -0.253 3.710 3.960 0.004 0.000 0.260 50 G C -0.053 175.103 174.900 0.427 0.000 1.025 50 G CA 0.251 45.453 45.100 0.170 0.000 0.769 50 G HN 0.417 nan 8.290 nan 0.000 0.507 51 Q N -1.582 118.481 119.800 0.438 0.000 2.501 51 Q HA 0.770 5.113 4.340 0.004 0.000 0.288 51 Q C -0.290 175.941 176.000 0.386 0.000 1.051 51 Q CA -0.993 55.090 55.803 0.468 0.000 0.788 51 Q CB 1.964 30.893 28.738 0.317 0.000 1.469 51 Q HN 0.228 nan 8.270 nan 0.000 0.416 52 L N 1.487 122.821 121.223 0.184 0.000 2.313 52 L HA 0.631 4.973 4.340 0.004 0.000 0.268 52 L C -2.113 174.913 176.870 0.260 0.000 1.010 52 L CA -2.061 52.861 54.840 0.136 0.000 0.814 52 L CB 1.395 43.285 42.059 -0.281 0.000 1.304 52 L HN 0.457 nan 8.230 nan 0.000 0.441 53 P HA 0.105 nan 4.420 nan 0.000 0.272 53 P C -1.498 175.852 177.300 0.084 0.000 1.230 53 P CA -0.347 62.798 63.100 0.075 0.000 0.788 53 P CB 1.198 32.782 31.700 -0.194 0.000 0.949 54 K N 1.436 121.847 120.400 0.018 0.000 2.324 54 K HA 0.523 4.846 4.320 0.004 0.000 0.253 54 K C -1.863 174.709 176.600 -0.047 0.000 0.932 54 K CA -0.705 55.479 56.287 -0.172 0.000 0.799 54 K CB 1.225 33.650 32.500 -0.124 0.000 1.154 54 K HN 0.368 nan 8.250 nan 0.000 0.425 55 F N 2.102 121.872 119.950 -0.301 0.000 2.576 55 F HA 0.394 4.924 4.527 0.004 0.000 0.313 55 F C -1.355 174.355 175.800 -0.150 0.000 1.078 55 F CA -0.381 57.513 58.000 -0.178 0.000 0.921 55 F CB 2.298 41.194 39.000 -0.172 0.000 1.232 55 F HN 0.511 nan 8.300 nan 0.000 0.459 56 Q N 3.384 122.740 119.800 -0.740 0.000 2.304 56 Q HA 0.285 4.628 4.340 0.004 0.000 0.270 56 Q C -1.983 173.672 176.000 -0.575 0.000 1.035 56 Q CA -0.895 54.619 55.803 -0.481 0.000 0.781 56 Q CB 2.388 30.960 28.738 -0.276 0.000 1.261 56 Q HN 0.504 nan 8.270 nan 0.000 0.444 57 D N 2.003 122.268 120.400 -0.225 0.000 2.408 57 D HA 0.428 5.071 4.640 0.004 0.000 0.261 57 D C 0.578 176.847 176.300 -0.050 0.000 1.190 57 D CA 0.714 54.706 54.000 -0.014 0.000 0.910 57 D CB 0.597 41.604 40.800 0.345 0.000 1.097 57 D HN 0.726 nan 8.370 nan 0.000 0.522 58 G N 4.547 113.279 108.800 -0.114 0.000 2.536 58 G HA2 -0.314 3.649 3.960 0.004 0.000 0.280 58 G HA3 -0.314 3.649 3.960 0.004 0.000 0.280 58 G C 0.616 175.472 174.900 -0.072 0.000 1.152 58 G CA 0.495 45.544 45.100 -0.085 0.000 0.970 58 G HN 0.588 nan 8.290 nan 0.000 0.549 59 D N 0.710 121.081 120.400 -0.047 0.000 2.340 59 D HA 0.180 4.822 4.640 0.004 0.000 0.217 59 D C 1.144 177.420 176.300 -0.040 0.000 1.081 59 D CA -0.095 53.879 54.000 -0.042 0.000 0.842 59 D CB 0.011 40.794 40.800 -0.028 0.000 0.934 59 D HN 0.503 nan 8.370 nan 0.000 0.511 60 L N 1.500 122.697 121.223 -0.044 0.000 2.315 60 L HA 0.238 4.581 4.340 0.004 0.000 0.283 60 L C -0.719 176.107 176.870 -0.075 0.000 1.089 60 L CA 0.196 55.006 54.840 -0.050 0.000 0.833 60 L CB 0.889 42.915 42.059 -0.054 0.000 1.170 60 L HN -0.133 nan 8.230 nan 0.000 0.442 61 T N 5.726 120.240 114.554 -0.067 0.000 2.771 61 T HA 0.527 4.880 4.350 0.004 0.000 0.281 61 T C -0.393 174.237 174.700 -0.116 0.000 0.982 61 T CA -0.453 61.581 62.100 -0.109 0.000 0.978 61 T CB 1.480 70.302 68.868 -0.077 0.000 0.930 61 T HN 0.212 nan 8.240 nan 0.000 0.447 62 L N 3.172 124.288 121.223 -0.178 0.000 2.323 62 L HA 0.679 5.022 4.340 0.004 0.000 0.265 62 L C -0.931 175.734 176.870 -0.342 0.000 1.012 62 L CA -1.076 53.689 54.840 -0.126 0.000 0.820 62 L CB 1.453 43.496 42.059 -0.027 0.000 1.334 62 L HN 0.639 nan 8.230 nan 0.000 0.427 63 Y N 0.070 120.418 120.300 0.079 0.000 2.634 63 Y HA 0.623 5.178 4.550 0.007 0.000 0.340 63 Y C -0.562 175.401 175.900 0.104 0.000 1.058 63 Y CA -0.865 57.303 58.100 0.114 0.000 1.081 63 Y CB 1.366 39.923 38.460 0.162 0.000 1.295 63 Y HN 0.458 nan 8.280 nan 0.000 0.487 64 Q N 0.095 120.056 119.800 0.269 0.000 2.698 64 Q HA -0.135 4.208 4.340 0.004 0.000 0.196 64 Q C 0.889 176.892 176.000 0.005 0.000 1.408 64 Q CA 0.594 56.473 55.803 0.127 0.000 0.519 64 Q CB -0.937 27.877 28.738 0.127 0.000 0.672 64 Q HN 1.005 nan 8.270 nan 0.000 0.319 65 S N 1.363 117.042 115.700 -0.035 0.000 2.374 65 S HA -0.221 4.252 4.470 0.004 0.000 0.227 65 S C 1.190 175.703 174.600 -0.144 0.000 1.037 65 S CA 1.585 59.712 58.200 -0.122 0.000 1.024 65 S CB -0.004 63.129 63.200 -0.111 0.000 0.861 65 S HN 0.647 nan 8.310 nan 0.000 0.456 66 N N 1.202 119.851 118.700 -0.085 0.000 2.309 66 N HA -0.022 4.721 4.740 0.004 0.000 0.182 66 N C 1.688 177.107 175.510 -0.151 0.000 1.018 66 N CA 1.578 54.570 53.050 -0.095 0.000 0.876 66 N CB -0.785 37.689 38.487 -0.021 0.000 0.972 66 N HN 0.523 nan 8.380 nan 0.000 0.434 67 T N 1.795 116.289 114.554 -0.100 0.000 2.777 67 T HA 0.054 4.407 4.350 0.004 0.000 0.266 67 T C 2.135 176.738 174.700 -0.161 0.000 1.040 67 T CA 0.523 62.571 62.100 -0.086 0.000 1.141 67 T CB -0.015 68.849 68.868 -0.007 0.000 0.868 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 I N 0.719 121.148 120.570 -0.234 0.000 2.179 68 I HA -0.138 4.035 4.170 0.004 0.000 0.242 68 I C 2.286 178.125 176.117 -0.463 0.000 1.088 68 I CA 1.173 62.224 61.300 -0.415 0.000 1.357 68 I CB -0.424 37.218 38.000 -0.598 0.000 1.051 68 I HN 0.186 nan 8.210 nan 0.000 0.409 69 L N 0.213 121.172 121.223 -0.441 0.000 2.012 69 L HA -0.219 4.123 4.340 0.004 0.000 0.210 69 L C 2.832 179.193 176.870 -0.849 0.000 1.073 69 L CA 1.546 56.072 54.840 -0.524 0.000 0.748 69 L CB -0.521 41.326 42.059 -0.353 0.000 0.891 69 L HN 0.180 nan 8.230 nan 0.000 0.431 70 R N -1.358 118.631 120.500 -0.852 0.000 2.092 70 R HA -0.203 4.140 4.340 0.004 0.000 0.231 70 R C 2.285 178.380 176.300 -0.341 0.000 1.119 70 R CA 1.381 56.963 56.100 -0.863 0.000 0.970 70 R CB -0.475 29.591 30.300 -0.391 0.000 0.864 70 R HN 0.394 nan 8.270 nan 0.000 0.440 71 H N 0.655 119.544 119.070 -0.301 0.000 2.321 71 H HA -0.078 4.481 4.556 0.005 0.000 0.300 71 H C 1.684 176.920 175.328 -0.154 0.000 1.087 71 H CA 1.402 57.356 56.048 -0.156 0.000 1.319 71 H CB -0.026 29.657 29.762 -0.130 0.000 1.379 71 H HN -0.028 nan 8.280 nan 0.000 0.501 72 L N 0.174 121.155 121.223 -0.403 0.000 2.093 72 L HA 0.014 4.356 4.340 0.004 0.000 0.208 72 L C 2.774 179.481 176.870 -0.273 0.000 1.085 72 L CA 1.857 56.453 54.840 -0.406 0.000 0.755 72 L CB -1.413 40.374 42.059 -0.453 0.000 0.904 72 L HN 0.567 nan 8.230 nan 0.000 0.435 73 G N -1.402 107.234 108.800 -0.274 0.000 2.422 73 G HA2 -0.285 3.678 3.960 0.004 0.000 0.218 73 G HA3 -0.285 3.678 3.960 0.004 0.000 0.218 73 G C 1.939 176.901 174.900 0.104 0.000 1.146 73 G CA 0.730 45.791 45.100 -0.065 0.000 0.769 73 G HN 0.285 nan 8.290 nan 0.000 0.547 74 R N 0.114 120.671 120.500 0.096 0.000 2.062 74 R HA -0.047 4.296 4.340 0.004 0.000 0.229 74 R C 2.983 179.282 176.300 -0.002 0.000 1.128 74 R CA 1.911 58.092 56.100 0.135 0.000 0.960 74 R CB -0.370 29.989 30.300 0.099 0.000 0.855 74 R HN 0.452 nan 8.270 nan 0.000 0.432 75 T N -1.455 113.022 114.554 -0.127 0.000 2.942 75 T HA -0.028 4.324 4.350 0.004 0.000 0.265 75 T C 1.455 176.127 174.700 -0.047 0.000 1.062 75 T CA 0.604 62.638 62.100 -0.110 0.000 1.139 75 T CB 0.055 68.797 68.868 -0.210 0.000 0.883 75 T HN 0.055 nan 8.240 nan 0.000 0.468 76 L N 1.115 122.306 121.223 -0.054 0.000 2.592 76 L HA 0.489 4.831 4.340 0.004 0.000 0.227 76 L C 1.776 178.649 176.870 0.004 0.000 1.127 76 L CA 0.547 55.374 54.840 -0.023 0.000 0.884 76 L CB -0.677 41.350 42.059 -0.053 0.000 1.065 76 L HN 0.641 nan 8.230 nan 0.000 0.457 77 G N 0.426 109.243 108.800 0.028 0.000 2.212 77 G HA2 -0.249 3.714 3.960 0.004 0.000 0.255 77 G HA3 -0.249 3.714 3.960 0.004 0.000 0.255 77 G C 0.313 175.249 174.900 0.059 0.000 1.062 77 G CA 0.239 45.370 45.100 0.050 0.000 0.815 77 G HN 0.301 nan 8.290 nan 0.000 0.497 78 L N -0.730 120.550 121.223 0.094 0.000 3.100 78 L HA 0.415 4.757 4.340 0.004 0.000 0.259 78 L C 0.337 177.307 176.870 0.167 0.000 1.316 78 L CA -0.596 54.294 54.840 0.084 0.000 0.992 78 L CB 0.292 42.405 42.059 0.090 0.000 1.390 78 L HN 0.190 nan 8.230 nan 0.000 0.550 79 Y N 1.088 121.442 120.300 0.092 0.000 2.666 79 Y HA 0.519 5.072 4.550 0.004 0.000 0.264 79 Y C 0.882 176.807 175.900 0.041 0.000 1.054 79 Y CA -0.573 57.606 58.100 0.132 0.000 1.121 79 Y CB 0.742 39.304 38.460 0.169 0.000 1.190 79 Y HN 0.340 nan 8.280 nan 0.000 0.587 80 G N 1.329 110.229 108.800 0.166 0.000 2.781 80 G HA2 -0.279 3.684 3.960 0.004 0.000 0.683 80 G HA3 -0.279 3.684 3.960 0.004 0.000 0.683 80 G C 0.651 175.591 174.900 0.068 0.000 1.390 80 G CA -0.152 45.004 45.100 0.093 0.000 0.850 80 G HN 0.453 nan 8.290 nan 0.000 0.557 81 K N -0.410 120.014 120.400 0.040 0.000 2.361 81 K HA 0.281 4.603 4.320 0.004 0.000 0.196 81 K C 0.581 177.193 176.600 0.020 0.000 1.039 81 K CA 1.511 57.815 56.287 0.028 0.000 1.001 81 K CB 0.190 32.703 32.500 0.022 0.000 0.795 81 K HN 0.867 nan 8.250 nan 0.000 0.495 82 D N -1.137 119.275 120.400 0.020 0.000 2.759 82 D HA 0.013 4.656 4.640 0.004 0.000 0.321 82 D C 0.362 176.662 176.300 -0.000 0.000 1.267 82 D CA -0.806 53.197 54.000 0.006 0.000 0.933 82 D CB 0.578 41.381 40.800 0.005 0.000 1.431 82 D HN -0.116 nan 8.370 nan 0.000 0.504 83 Q N -0.797 118.995 119.800 -0.013 0.000 2.124 83 Q HA -0.219 4.124 4.340 0.004 0.000 0.202 83 Q C 1.824 177.825 176.000 0.001 0.000 0.977 83 Q CA 1.709 57.500 55.803 -0.020 0.000 0.850 83 Q CB -0.035 28.689 28.738 -0.023 0.000 0.901 83 Q HN 0.604 nan 8.270 nan 0.000 0.429 84 Q N 0.977 120.781 119.800 0.007 0.000 2.050 84 Q HA -0.217 4.126 4.340 0.004 0.000 0.202 84 Q C 1.698 177.713 176.000 0.024 0.000 0.980 84 Q CA 1.426 57.237 55.803 0.013 0.000 0.840 84 Q CB 0.129 28.872 28.738 0.009 0.000 0.898 84 Q HN 0.389 nan 8.270 nan 0.000 0.424 85 E N -0.066 120.152 120.200 0.029 0.000 2.106 85 E HA -0.176 4.177 4.350 0.004 0.000 0.192 85 E C 1.955 178.601 176.600 0.078 0.000 0.984 85 E CA 0.766 57.191 56.400 0.041 0.000 0.806 85 E CB -0.126 29.598 29.700 0.040 0.000 0.750 85 E HN 0.492 nan 8.360 nan 0.000 0.458 86 A N 1.710 124.588 122.820 0.096 0.000 1.908 86 A HA -0.148 4.175 4.320 0.004 0.000 0.218 86 A C 2.414 180.112 177.584 0.190 0.000 1.181 86 A CA 1.778 53.925 52.037 0.182 0.000 0.627 86 A CB -0.555 18.431 19.000 -0.023 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.445 87 A N -0.300 122.575 122.820 0.093 0.000 1.930 87 A HA 0.007 4.329 4.320 0.004 0.000 0.217 87 A C 2.144 179.771 177.584 0.071 0.000 1.175 87 A CA 1.418 53.503 52.037 0.080 0.000 0.627 87 A CB -0.547 18.478 19.000 0.042 0.000 0.815 87 A HN 0.479 nan 8.150 nan 0.000 0.443 88 L N -0.559 120.694 121.223 0.049 0.000 2.093 88 L HA -0.129 4.214 4.340 0.004 0.000 0.208 88 L C 2.471 179.342 176.870 0.002 0.000 1.085 88 L CA 0.852 55.704 54.840 0.020 0.000 0.755 88 L CB -0.649 41.415 42.059 0.008 0.000 0.904 88 L HN 0.225 nan 8.230 nan 0.000 0.435 89 V N -0.188 119.725 119.914 -0.001 0.000 2.343 89 V HA -0.286 3.836 4.120 0.004 0.000 0.247 89 V C 2.160 178.187 176.094 -0.112 0.000 1.051 89 V CA 1.863 64.082 62.300 -0.135 0.000 1.036 89 V CB -0.490 31.210 31.823 -0.206 0.000 0.654 89 V HN 0.422 nan 8.190 nan 0.000 0.451 90 D N -0.577 119.873 120.400 0.084 0.000 2.117 90 D HA -0.201 4.442 4.640 0.004 0.000 0.197 90 D C 2.071 178.422 176.300 0.085 0.000 0.987 90 D CA 1.591 55.683 54.000 0.154 0.000 0.829 90 D CB -0.237 40.694 40.800 0.219 0.000 0.961 90 D HN 0.398 nan 8.370 nan 0.000 0.460 91 M N 0.383 120.016 119.600 0.056 0.000 2.159 91 M HA -0.166 4.316 4.480 0.004 0.000 0.263 91 M C 1.892 178.215 176.300 0.039 0.000 1.063 91 M CA 1.173 56.495 55.300 0.036 0.000 1.110 91 M CB 0.140 32.749 32.600 0.015 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.836 120.767 119.914 0.028 0.000 2.307 92 V HA -0.265 3.858 4.120 0.004 0.000 0.245 92 V C 2.012 178.165 176.094 0.098 0.000 1.045 92 V CA 2.235 64.583 62.300 0.080 0.000 1.024 92 V CB -1.116 30.713 31.823 0.010 0.000 0.651 92 V HN 0.564 nan 8.190 nan 0.000 0.449 93 N N 0.373 119.083 118.700 0.017 0.000 2.120 93 N HA -0.185 4.557 4.740 0.004 0.000 0.188 93 N C 1.455 177.025 175.510 0.100 0.000 1.024 93 N CA 1.599 54.680 53.050 0.052 0.000 0.852 93 N CB -0.207 38.350 38.487 0.116 0.000 1.003 93 N HN 0.428 nan 8.380 nan 0.000 0.424 94 D N -1.015 119.445 120.400 0.100 0.000 2.144 94 D HA -0.047 4.596 4.640 0.004 0.000 0.199 94 D C 1.833 178.195 176.300 0.104 0.000 0.984 94 D CA 1.201 55.257 54.000 0.092 0.000 0.834 94 D CB -0.764 40.081 40.800 0.074 0.000 0.955 94 D HN 0.434 nan 8.370 nan 0.000 0.465 95 G N 0.469 109.349 108.800 0.134 0.000 2.402 95 G HA2 -0.185 3.778 3.960 0.004 0.000 0.216 95 G HA3 -0.185 3.778 3.960 0.004 0.000 0.216 95 G C 1.844 176.932 174.900 0.313 0.000 1.162 95 G CA 0.645 45.858 45.100 0.189 0.000 0.777 95 G HN 0.229 nan 8.290 nan 0.000 0.539 96 V N 1.006 121.075 119.914 0.259 0.000 2.295 96 V HA -0.173 3.950 4.120 0.004 0.000 0.246 96 V C 2.691 178.846 176.094 0.101 0.000 1.049 96 V CA 2.333 64.687 62.300 0.090 0.000 1.024 96 V CB -0.343 31.451 31.823 -0.047 0.000 0.648 96 V HN 0.484 nan 8.190 nan 0.000 0.447 97 E N 0.659 120.920 120.200 0.102 0.000 2.085 97 E HA -0.239 4.113 4.350 0.004 0.000 0.194 97 E C 1.772 178.440 176.600 0.113 0.000 0.994 97 E CA 1.776 58.234 56.400 0.096 0.000 0.801 97 E CB -0.406 29.343 29.700 0.082 0.000 0.743 97 E HN 0.593 nan 8.360 nan 0.000 0.453 98 D N -0.327 120.143 120.400 0.117 0.000 2.097 98 D HA -0.148 4.495 4.640 0.004 0.000 0.195 98 D C 1.858 178.246 176.300 0.147 0.000 0.989 98 D CA 1.017 55.085 54.000 0.113 0.000 0.827 98 D CB -0.364 40.490 40.800 0.090 0.000 0.966 98 D HN 0.231 nan 8.370 nan 0.000 0.456 99 L N 0.928 122.254 121.223 0.171 0.000 2.141 99 L HA -0.034 4.308 4.340 0.004 0.000 0.209 99 L C 2.176 179.220 176.870 0.289 0.000 1.094 99 L CA 1.428 56.395 54.840 0.211 0.000 0.763 99 L CB -0.412 41.758 42.059 0.185 0.000 0.908 99 L HN -0.129 nan 8.230 nan 0.000 0.437 100 R N -1.465 119.172 120.500 0.228 0.000 2.096 100 R HA -0.174 4.169 4.340 0.004 0.000 0.235 100 R C 2.335 178.810 176.300 0.292 0.000 1.127 100 R CA 1.837 58.087 56.100 0.250 0.000 0.968 100 R CB -0.574 29.818 30.300 0.154 0.000 0.861 100 R HN 0.497 nan 8.270 nan 0.000 0.440 101 C N 0.732 120.163 119.300 0.218 0.000 2.425 101 C HA -0.036 4.427 4.460 0.004 0.000 0.277 101 C C 2.363 177.483 174.990 0.216 0.000 1.280 101 C CA 0.823 59.952 59.018 0.186 0.000 1.744 101 C CB -0.570 27.249 27.740 0.132 0.000 1.989 101 C HN 0.511 nan 8.230 nan 0.000 0.491 102 K N -0.468 120.092 120.400 0.266 0.000 2.057 102 K HA -0.172 4.151 4.320 0.004 0.000 0.206 102 K C 1.940 178.761 176.600 0.369 0.000 1.050 102 K CA 1.576 58.058 56.287 0.326 0.000 0.935 102 K CB -0.398 32.328 32.500 0.377 0.000 0.715 102 K HN 0.646 nan 8.250 nan 0.000 0.439 103 Y N 1.809 122.276 120.300 0.278 0.000 2.145 103 Y HA -0.197 4.356 4.550 0.005 0.000 0.286 103 Y C 1.868 177.776 175.900 0.014 0.000 1.145 103 Y CA 1.379 59.523 58.100 0.073 0.000 1.148 103 Y CB -0.195 38.343 38.460 0.129 0.000 0.981 103 Y HN -0.082 nan 8.280 nan 0.000 0.507 104 I N -0.724 119.950 120.570 0.173 0.000 2.226 104 I HA -0.330 3.843 4.170 0.004 0.000 0.245 104 I C 2.794 178.990 176.117 0.131 0.000 1.100 104 I CA 1.686 63.087 61.300 0.169 0.000 1.374 104 I CB -0.633 37.525 38.000 0.263 0.000 1.057 104 I HN 0.263 nan 8.210 nan 0.000 0.413 105 S N 0.883 116.642 115.700 0.099 0.000 2.368 105 S HA -0.193 4.280 4.470 0.004 0.000 0.225 105 S C 1.991 176.599 174.600 0.013 0.000 1.030 105 S CA 1.421 59.670 58.200 0.081 0.000 0.999 105 S CB -0.306 62.951 63.200 0.094 0.000 0.844 105 S HN 0.347 nan 8.310 nan 0.000 0.459 106 L N 1.791 122.956 121.223 -0.096 0.000 1.994 106 L HA -0.002 4.340 4.340 0.004 0.000 0.208 106 L C 2.061 178.821 176.870 -0.184 0.000 1.071 106 L CA 1.756 56.478 54.840 -0.198 0.000 0.745 106 L CB -0.716 41.049 42.059 -0.490 0.000 0.892 106 L HN 0.278 nan 8.230 nan 0.000 0.431 107 I N -0.748 119.622 120.570 -0.334 0.000 2.163 107 I HA -0.326 3.847 4.170 0.004 0.000 0.243 107 I C 2.464 178.344 176.117 -0.395 0.000 1.085 107 I CA 1.889 62.940 61.300 -0.416 0.000 1.347 107 I CB -1.455 36.097 38.000 -0.748 0.000 1.044 107 I HN 0.327 nan 8.210 nan 0.000 0.408 108 Y N 0.187 120.416 120.300 -0.118 0.000 2.503 108 Y HA 0.001 4.554 4.550 0.005 0.000 0.278 108 Y C 2.564 178.437 175.900 -0.045 0.000 1.111 108 Y CA 0.792 58.845 58.100 -0.078 0.000 1.270 108 Y CB -0.401 38.019 38.460 -0.067 0.000 1.063 108 Y HN 0.067 nan 8.280 nan 0.000 0.548 109 T N -0.424 114.186 114.554 0.094 0.000 3.004 109 T HA 0.021 4.373 4.350 0.004 0.000 0.243 109 T C 0.389 175.110 174.700 0.035 0.000 1.020 109 T CA 0.839 62.976 62.100 0.061 0.000 1.145 109 T CB -0.204 68.698 68.868 0.057 0.000 0.876 109 T HN 0.491 nan 8.240 nan 0.000 0.449 110 N N -0.217 118.495 118.700 0.020 0.000 2.732 110 N HA 0.198 4.941 4.740 0.004 0.000 0.230 110 N C 0.154 175.665 175.510 0.000 0.000 1.487 110 N CA -0.421 52.639 53.050 0.016 0.000 0.765 110 N CB -0.168 38.325 38.487 0.010 0.000 1.384 110 N HN 0.071 nan 8.380 nan 0.000 0.530 111 Y N 1.483 121.715 120.300 -0.113 0.000 2.089 111 Y HA -0.187 4.365 4.550 0.003 0.000 0.282 111 Y C 1.845 177.690 175.900 -0.090 0.000 1.139 111 Y CA 1.940 59.954 58.100 -0.143 0.000 1.123 111 Y CB 0.185 38.538 38.460 -0.179 0.000 0.980 111 Y HN 0.347 nan 8.280 nan 0.000 0.493 112 E N 0.465 120.720 120.200 0.091 0.000 2.049 112 E HA -0.234 4.119 4.350 0.004 0.000 0.198 112 E C 2.353 178.915 176.600 -0.063 0.000 1.007 112 E CA 1.761 58.173 56.400 0.020 0.000 0.809 112 E CB -0.802 28.939 29.700 0.068 0.000 0.749 112 E HN 0.572 nan 8.360 nan 0.000 0.450 113 A N 0.194 122.993 122.820 -0.036 0.000 1.855 113 A HA 0.002 4.325 4.320 0.004 0.000 0.215 113 A C 2.370 179.925 177.584 -0.049 0.000 1.191 113 A CA 1.681 53.699 52.037 -0.032 0.000 0.613 113 A CB -1.018 17.976 19.000 -0.009 0.000 0.829 113 A HN 0.341 nan 8.150 nan 0.000 0.442 114 G N -0.991 107.772 108.800 -0.062 0.000 2.985 114 G HA2 -0.022 3.941 3.960 0.004 0.000 0.209 114 G HA3 -0.022 3.941 3.960 0.004 0.000 0.209 114 G C 1.352 176.209 174.900 -0.071 0.000 1.165 114 G CA 0.746 45.821 45.100 -0.043 0.000 0.776 114 G HN 0.558 nan 8.290 nan 0.000 0.541 115 K N 0.716 120.992 120.400 -0.207 0.000 2.063 115 K HA -0.149 4.174 4.320 0.004 0.000 0.208 115 K C 1.666 178.226 176.600 -0.066 0.000 1.048 115 K CA 1.677 57.806 56.287 -0.264 0.000 0.928 115 K CB -0.021 32.160 32.500 -0.530 0.000 0.713 115 K HN 0.138 nan 8.250 nan 0.000 0.442 116 D N 0.910 121.283 120.400 -0.045 0.000 2.097 116 D HA -0.138 4.505 4.640 0.004 0.000 0.197 116 D C 1.601 177.925 176.300 0.041 0.000 0.984 116 D CA 1.114 55.115 54.000 0.003 0.000 0.826 116 D CB -0.348 40.447 40.800 -0.007 0.000 0.973 116 D HN 0.252 nan 8.370 nan 0.000 0.460 117 D N -0.209 120.219 120.400 0.045 0.000 2.117 117 D HA -0.162 4.480 4.640 0.004 0.000 0.197 117 D C 1.937 178.287 176.300 0.083 0.000 0.987 117 D CA 0.598 54.630 54.000 0.053 0.000 0.829 117 D CB -0.499 40.329 40.800 0.047 0.000 0.961 117 D HN 0.269 nan 8.370 nan 0.000 0.460 118 Y N 1.431 121.732 120.300 0.001 0.000 2.145 118 Y HA -0.230 4.323 4.550 0.004 0.000 0.286 118 Y C 2.218 178.152 175.900 0.056 0.000 1.145 118 Y CA 1.211 59.330 58.100 0.032 0.000 1.148 118 Y CB -0.232 38.241 38.460 0.022 0.000 0.981 118 Y HN -0.197 nan 8.280 nan 0.000 0.507 119 V N 0.476 120.533 119.914 0.239 0.000 2.515 119 V HA -0.287 3.836 4.120 0.004 0.000 0.250 119 V C 2.091 178.227 176.094 0.071 0.000 1.058 119 V CA 2.178 64.581 62.300 0.172 0.000 1.064 119 V CB -0.555 31.358 31.823 0.149 0.000 0.675 119 V HN 0.341 nan 8.190 nan 0.000 0.461 120 K N 0.672 121.098 120.400 0.044 0.000 2.097 120 K HA -0.032 4.291 4.320 0.004 0.000 0.205 120 K C 2.151 178.749 176.600 -0.003 0.000 1.050 120 K CA 1.439 57.739 56.287 0.022 0.000 0.938 120 K CB -0.335 32.175 32.500 0.017 0.000 0.718 120 K HN 0.465 nan 8.250 nan 0.000 0.442 121 A N 1.105 123.897 122.820 -0.045 0.000 2.169 121 A HA 0.028 4.350 4.320 0.004 0.000 0.212 121 A C 1.930 179.445 177.584 -0.115 0.000 1.153 121 A CA 0.373 52.360 52.037 -0.083 0.000 0.756 121 A CB -0.388 18.541 19.000 -0.118 0.000 0.813 121 A HN 0.166 nan 8.150 nan 0.000 0.471 122 L N -0.162 120.987 121.223 -0.122 0.000 2.021 122 L HA -0.182 4.161 4.340 0.004 0.000 0.215 122 L C -0.466 176.393 176.870 -0.018 0.000 1.074 122 L CA 2.099 56.877 54.840 -0.104 0.000 0.760 122 L CB -1.199 40.863 42.059 0.004 0.000 0.889 122 L HN 0.246 nan 8.230 nan 0.000 0.433 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.419 178.815 177.300 0.160 0.000 1.153 123 P CA 1.817 65.070 63.100 0.255 0.000 0.858 123 P CB -0.221 31.604 31.700 0.208 0.000 0.789 124 G N -0.613 108.216 108.800 0.047 0.000 2.422 124 G HA2 -0.229 3.734 3.960 0.004 0.000 0.218 124 G HA3 -0.229 3.734 3.960 0.004 0.000 0.218 124 G C 1.535 176.401 174.900 -0.058 0.000 1.140 124 G CA 0.500 45.600 45.100 0.001 0.000 0.775 124 G HN 0.224 nan 8.290 nan 0.000 0.545 125 Q N -0.077 119.673 119.800 -0.084 0.000 2.172 125 Q HA 0.151 4.494 4.340 0.004 0.000 0.200 125 Q C 2.639 178.573 176.000 -0.110 0.000 0.964 125 Q CA 0.568 56.309 55.803 -0.104 0.000 0.855 125 Q CB -0.155 28.510 28.738 -0.121 0.000 0.918 125 Q HN 0.500 nan 8.270 nan 0.000 0.444 126 L N -0.011 121.103 121.223 -0.181 0.000 2.307 126 L HA -0.028 4.314 4.340 0.004 0.000 0.211 126 L C 2.241 178.856 176.870 -0.425 0.000 1.099 126 L CA 0.398 55.051 54.840 -0.312 0.000 0.816 126 L CB -0.192 41.457 42.059 -0.682 0.000 0.952 126 L HN 0.095 nan 8.230 nan 0.000 0.455 127 K N 0.486 120.712 120.400 -0.291 0.000 2.089 127 K HA -0.208 4.115 4.320 0.004 0.000 0.210 127 K C -0.400 176.089 176.600 -0.185 0.000 1.048 127 K CA 1.820 58.044 56.287 -0.104 0.000 0.926 127 K CB -1.057 31.476 32.500 0.054 0.000 0.714 127 K HN 0.218 nan 8.250 nan 0.000 0.448 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 0.835 177.839 177.300 -0.493 0.000 1.150 128 P CA 1.359 64.184 63.100 -0.459 0.000 0.843 128 P CB 0.001 31.290 31.700 -0.686 0.000 0.787 129 F N -0.704 119.130 119.950 -0.193 0.000 2.259 129 F HA -0.050 4.479 4.527 0.004 0.000 0.298 129 F C 2.407 178.075 175.800 -0.219 0.000 1.088 129 F CA 0.923 58.790 58.000 -0.221 0.000 1.358 129 F CB -1.157 37.685 39.000 -0.262 0.000 1.040 129 F HN -0.064 nan 8.300 nan 0.000 0.505 130 E N 0.396 120.562 120.200 -0.056 0.000 2.106 130 E HA -0.138 4.215 4.350 0.004 0.000 0.192 130 E C 2.017 178.606 176.600 -0.019 0.000 0.984 130 E CA 1.943 58.336 56.400 -0.012 0.000 0.806 130 E CB -0.431 29.339 29.700 0.118 0.000 0.750 130 E HN 0.235 nan 8.360 nan 0.000 0.458 131 T N 0.840 115.366 114.554 -0.048 0.000 2.708 131 T HA -0.102 4.250 4.350 0.004 0.000 0.266 131 T C 1.849 176.512 174.700 -0.063 0.000 1.037 131 T CA 1.338 63.407 62.100 -0.053 0.000 1.146 131 T CB -0.316 68.505 68.868 -0.078 0.000 0.865 131 T HN 0.115 nan 8.240 nan 0.000 0.435 132 L N 0.240 121.412 121.223 -0.085 0.000 2.042 132 L HA -0.109 4.234 4.340 0.004 0.000 0.210 132 L C 2.463 179.293 176.870 -0.067 0.000 1.076 132 L CA 0.800 55.596 54.840 -0.073 0.000 0.749 132 L CB -0.548 41.472 42.059 -0.066 0.000 0.893 132 L HN 0.196 nan 8.230 nan 0.000 0.432 133 L N -0.114 121.057 121.223 -0.086 0.000 2.017 133 L HA -0.202 4.140 4.340 0.004 0.000 0.208 133 L C 2.921 179.758 176.870 -0.054 0.000 1.073 133 L CA 2.214 56.994 54.840 -0.099 0.000 0.745 133 L CB -0.922 41.051 42.059 -0.143 0.000 0.894 133 L HN 0.419 nan 8.230 nan 0.000 0.432 134 S N -1.623 114.054 115.700 -0.037 0.000 2.419 134 S HA -0.227 4.246 4.470 0.004 0.000 0.233 134 S C 1.690 176.276 174.600 -0.022 0.000 1.016 134 S CA 1.028 59.215 58.200 -0.022 0.000 0.974 134 S CB -0.468 62.725 63.200 -0.011 0.000 0.786 134 S HN 0.628 nan 8.310 nan 0.000 0.492 135 Q N 0.738 120.522 119.800 -0.028 0.000 2.403 135 Q HA 0.258 4.601 4.340 0.004 0.000 0.203 135 Q C -0.061 175.928 176.000 -0.018 0.000 0.932 135 Q CA 0.046 55.835 55.803 -0.023 0.000 0.945 135 Q CB -0.008 28.714 28.738 -0.027 0.000 1.045 135 Q HN 0.516 nan 8.270 nan 0.000 0.511 136 N N 0.920 119.608 118.700 -0.020 0.000 2.626 136 N HA 0.066 4.809 4.740 0.004 0.000 0.242 136 N C -1.112 174.392 175.510 -0.011 0.000 1.005 136 N CA -0.108 52.935 53.050 -0.011 0.000 0.905 136 N CB 0.356 38.838 38.487 -0.007 0.000 1.128 136 N HN -0.013 nan 8.380 nan 0.000 0.512 137 Q N 2.151 121.947 119.800 -0.008 0.000 2.435 137 Q HA -0.211 4.131 4.340 0.004 0.000 0.286 137 Q C 0.707 176.697 176.000 -0.017 0.000 1.229 137 Q CA 0.893 56.690 55.803 -0.010 0.000 0.884 137 Q CB -1.746 26.986 28.738 -0.009 0.000 1.245 137 Q HN 0.973 nan 8.270 nan 0.000 0.488 138 G N -1.543 107.248 108.800 -0.016 0.000 2.225 138 G HA2 -0.159 3.804 3.960 0.004 0.000 0.267 138 G HA3 -0.159 3.804 3.960 0.004 0.000 0.267 138 G C 0.743 175.632 174.900 -0.019 0.000 1.024 138 G CA 0.714 45.804 45.100 -0.016 0.000 0.784 138 G HN 1.632 nan 8.290 nan 0.000 0.507 139 G N -1.137 107.647 108.800 -0.026 0.000 2.160 139 G HA2 -0.302 3.661 3.960 0.004 0.000 0.251 139 G HA3 -0.302 3.661 3.960 0.004 0.000 0.251 139 G C 1.143 176.026 174.900 -0.029 0.000 1.008 139 G CA 1.301 46.383 45.100 -0.030 0.000 0.724 139 G HN 0.768 nan 8.290 nan 0.000 0.514 140 K N -0.181 120.192 120.400 -0.046 0.000 2.305 140 K HA 0.066 4.389 4.320 0.004 0.000 0.199 140 K C 2.183 178.696 176.600 -0.145 0.000 1.047 140 K CA 1.693 57.938 56.287 -0.070 0.000 0.976 140 K CB -0.074 32.393 32.500 -0.056 0.000 0.765 140 K HN 0.735 nan 8.250 nan 0.000 0.474 141 T N -1.879 112.572 114.554 -0.173 0.000 1.878 141 T HA 0.355 4.707 4.350 0.004 0.000 0.182 141 T C 0.603 174.992 174.700 -0.519 0.000 0.686 141 T CA -0.455 61.401 62.100 -0.405 0.000 1.483 141 T CB -0.204 68.534 68.868 -0.216 0.000 3.294 141 T HN -0.137 nan 8.240 nan 0.000 0.405 142 F N -0.497 119.491 119.950 0.064 0.000 2.525 142 F HA 0.627 5.157 4.527 0.004 0.000 0.346 142 F C 1.450 177.276 175.800 0.043 0.000 1.072 142 F CA -1.431 56.635 58.000 0.110 0.000 1.033 142 F CB 0.426 39.438 39.000 0.021 0.000 1.324 142 F HN 0.209 nan 8.300 nan 0.000 0.491 143 I N 0.407 121.111 120.570 0.223 0.000 2.361 143 I HA -0.030 4.143 4.170 0.004 0.000 0.251 143 I C 0.014 176.132 176.117 0.003 0.000 1.133 143 I CA 1.359 62.647 61.300 -0.020 0.000 1.413 143 I CB -0.002 37.945 38.000 -0.089 0.000 1.073 143 I HN 0.099 nan 8.210 nan 0.000 0.424 144 V N 0.737 120.676 119.914 0.042 0.000 2.612 144 V HA 0.702 4.824 4.120 0.004 0.000 0.301 144 V C 0.256 176.384 176.094 0.056 0.000 1.059 144 V CA -0.305 62.007 62.300 0.020 0.000 0.886 144 V CB 0.627 32.435 31.823 -0.025 0.000 1.007 144 V HN 0.593 nan 8.190 nan 0.000 0.426 145 G N 4.843 113.679 108.800 0.059 0.000 2.645 145 G HA2 -0.167 3.796 3.960 0.004 0.000 0.239 145 G HA3 -0.167 3.796 3.960 0.004 0.000 0.239 145 G C 0.010 174.998 174.900 0.147 0.000 1.331 145 G CA 0.385 45.530 45.100 0.075 0.000 0.890 145 G HN 1.117 nan 8.290 nan 0.000 0.572 146 D N -0.064 120.427 120.400 0.152 0.000 2.462 146 D HA 0.224 4.866 4.640 0.004 0.000 0.221 146 D C 0.824 177.318 176.300 0.325 0.000 1.173 146 D CA 0.791 54.935 54.000 0.240 0.000 0.831 146 D CB -0.022 40.858 40.800 0.132 0.000 1.001 146 D HN 1.035 nan 8.370 nan 0.000 0.499 147 Q N -0.427 119.449 119.800 0.127 0.000 2.397 147 Q HA 0.456 4.799 4.340 0.004 0.000 0.275 147 Q C -0.682 174.879 176.000 -0.731 0.000 1.090 147 Q CA -1.087 54.582 55.803 -0.223 0.000 0.809 147 Q CB 2.131 30.802 28.738 -0.112 0.000 1.362 147 Q HN 0.077 nan 8.270 nan 0.000 0.431 148 I N 2.406 122.164 120.570 -1.354 0.000 2.754 148 I HA 0.118 4.291 4.170 0.004 0.000 0.285 148 I C -0.282 175.541 176.117 -0.491 0.000 1.166 148 I CA 0.480 61.052 61.300 -1.213 0.000 1.417 148 I CB 0.756 38.120 38.000 -1.060 0.000 1.382 148 I HN 0.960 nan 8.210 nan 0.000 0.588 149 S N 5.171 120.642 115.700 -0.381 0.000 2.704 149 S HA 0.361 4.834 4.470 0.004 0.000 0.296 149 S C 0.535 175.027 174.600 -0.180 0.000 1.138 149 S CA -0.678 57.374 58.200 -0.247 0.000 0.875 149 S CB 1.152 64.151 63.200 -0.335 0.000 1.151 149 S HN 0.637 nan 8.310 nan 0.000 0.500 150 F N 0.036 119.926 119.950 -0.100 0.000 2.269 150 F HA 0.250 4.780 4.527 0.004 0.000 0.301 150 F C 2.166 177.941 175.800 -0.041 0.000 1.082 150 F CA 0.645 58.632 58.000 -0.021 0.000 1.360 150 F CB -1.038 37.849 39.000 -0.188 0.000 1.041 150 F HN 0.632 nan 8.300 nan 0.000 0.512 151 A N 0.719 123.085 122.820 -0.756 0.000 1.969 151 A HA -0.152 4.171 4.320 0.004 0.000 0.218 151 A C 2.038 179.497 177.584 -0.209 0.000 1.169 151 A CA 1.714 53.467 52.037 -0.473 0.000 0.635 151 A CB -0.935 17.732 19.000 -0.555 0.000 0.810 151 A HN 0.463 nan 8.150 nan 0.000 0.445 152 D N -1.010 119.254 120.400 -0.226 0.000 2.097 152 D HA -0.169 4.473 4.640 0.004 0.000 0.195 152 D C 1.682 177.861 176.300 -0.202 0.000 0.989 152 D CA 1.562 55.465 54.000 -0.163 0.000 0.827 152 D CB -0.303 40.317 40.800 -0.300 0.000 0.966 152 D HN 0.599 nan 8.370 nan 0.000 0.456 153 Y N 1.064 121.330 120.300 -0.057 0.000 2.181 153 Y HA -0.149 4.404 4.550 0.004 0.000 0.288 153 Y C 2.286 178.158 175.900 -0.047 0.000 1.146 153 Y CA 0.873 58.936 58.100 -0.061 0.000 1.164 153 Y CB -0.593 37.816 38.460 -0.086 0.000 0.982 153 Y HN -0.040 nan 8.280 nan 0.000 0.515 154 N N 0.391 119.148 118.700 0.095 0.000 2.142 154 N HA -0.135 4.607 4.740 0.004 0.000 0.186 154 N C 1.786 177.276 175.510 -0.033 0.000 1.023 154 N CA 0.850 53.921 53.050 0.035 0.000 0.852 154 N CB -0.407 38.105 38.487 0.043 0.000 0.998 154 N HN 0.311 nan 8.380 nan 0.000 0.424 155 L N 0.344 121.521 121.223 -0.076 0.000 2.056 155 L HA 0.024 4.367 4.340 0.004 0.000 0.207 155 L C 2.079 178.908 176.870 -0.068 0.000 1.078 155 L CA 1.228 55.968 54.840 -0.167 0.000 0.749 155 L CB -1.069 40.872 42.059 -0.197 0.000 0.901 155 L HN 0.207 nan 8.230 nan 0.000 0.433 156 L N 0.018 121.246 121.223 0.009 0.000 2.012 156 L HA -0.252 4.091 4.340 0.004 0.000 0.210 156 L C 2.206 179.086 176.870 0.016 0.000 1.073 156 L CA 2.391 57.235 54.840 0.006 0.000 0.748 156 L CB -1.030 40.996 42.059 -0.056 0.000 0.891 156 L HN 0.543 nan 8.230 nan 0.000 0.431 157 D N -1.103 119.316 120.400 0.032 0.000 2.104 157 D HA -0.253 4.390 4.640 0.004 0.000 0.194 157 D C 2.166 178.470 176.300 0.006 0.000 0.994 157 D CA 1.551 55.581 54.000 0.050 0.000 0.830 157 D CB -0.212 40.626 40.800 0.063 0.000 0.959 157 D HN 0.291 nan 8.370 nan 0.000 0.452 158 L N 0.147 121.353 121.223 -0.028 0.000 2.042 158 L HA -0.107 4.235 4.340 0.004 0.000 0.210 158 L C 2.208 179.121 176.870 0.071 0.000 1.076 158 L CA 1.538 56.364 54.840 -0.023 0.000 0.749 158 L CB -0.507 41.492 42.059 -0.099 0.000 0.893 158 L HN 0.218 nan 8.230 nan 0.000 0.432 159 L N -1.561 119.662 121.223 -0.001 0.000 2.027 159 L HA -0.235 4.108 4.340 0.004 0.000 0.206 159 L C 2.505 179.425 176.870 0.083 0.000 1.074 159 L CA 1.241 56.099 54.840 0.029 0.000 0.745 159 L CB -0.637 41.428 42.059 0.009 0.000 0.898 159 L HN 0.287 nan 8.230 nan 0.000 0.433 160 L N 0.282 121.542 121.223 0.061 0.000 2.042 160 L HA -0.229 4.114 4.340 0.004 0.000 0.210 160 L C 2.581 179.486 176.870 0.058 0.000 1.076 160 L CA 1.548 56.431 54.840 0.072 0.000 0.749 160 L CB -0.590 41.523 42.059 0.090 0.000 0.893 160 L HN 0.367 nan 8.230 nan 0.000 0.432 161 I N -3.510 117.057 120.570 -0.005 0.000 2.614 161 I HA -0.220 3.953 4.170 0.004 0.000 0.258 161 I C 2.073 178.111 176.117 -0.132 0.000 1.189 161 I CA 1.404 62.640 61.300 -0.107 0.000 1.462 161 I CB -0.589 37.222 38.000 -0.315 0.000 1.092 161 I HN 0.206 nan 8.210 nan 0.000 0.442 162 H N 0.931 119.984 119.070 -0.029 0.000 2.482 162 H HA 0.067 4.626 4.556 0.004 0.000 0.286 162 H C 2.099 177.484 175.328 0.095 0.000 1.017 162 H CA 0.916 57.005 56.048 0.067 0.000 1.322 162 H CB 0.171 29.970 29.762 0.063 0.000 1.426 162 H HN 0.282 nan 8.280 nan 0.000 0.546 163 E N 0.308 120.608 120.200 0.166 0.000 2.106 163 E HA -0.107 4.246 4.350 0.004 0.000 0.192 163 E C 2.239 178.904 176.600 0.108 0.000 0.984 163 E CA 0.670 57.147 56.400 0.129 0.000 0.806 163 E CB 0.009 29.770 29.700 0.101 0.000 0.750 163 E HN 0.284 nan 8.360 nan 0.000 0.458 164 V N 1.176 121.146 119.914 0.092 0.000 2.379 164 V HA -0.209 3.914 4.120 0.004 0.000 0.245 164 V C 2.439 178.593 176.094 0.100 0.000 1.044 164 V CA 1.168 63.517 62.300 0.081 0.000 1.036 164 V CB -0.425 31.436 31.823 0.063 0.000 0.664 164 V HN 0.163 nan 8.190 nan 0.000 0.453 165 L N 0.655 121.951 121.223 0.120 0.000 2.005 165 L HA 0.184 4.527 4.340 0.004 0.000 0.207 165 L C 1.330 178.287 176.870 0.146 0.000 1.072 165 L CA 2.156 57.085 54.840 0.149 0.000 0.744 165 L CB -0.379 41.782 42.059 0.170 0.000 0.895 165 L HN 0.223 nan 8.230 nan 0.000 0.433 166 A N -0.224 122.698 122.820 0.170 0.000 2.709 166 A HA 0.604 4.926 4.320 0.004 0.000 0.332 166 A C -2.524 175.141 177.584 0.135 0.000 1.241 166 A CA -1.325 50.805 52.037 0.155 0.000 0.782 166 A CB -0.258 18.861 19.000 0.198 0.000 1.109 166 A HN 0.119 nan 8.150 nan 0.000 0.472 167 P HA 0.225 nan 4.420 nan 0.000 0.261 167 P C 1.193 178.545 177.300 0.087 0.000 1.183 167 P CA 2.200 65.354 63.100 0.089 0.000 0.761 167 P CB 0.716 32.458 31.700 0.070 0.000 0.785 168 G N 2.691 111.544 108.800 0.089 0.000 2.179 168 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 168 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 168 G C 1.155 176.118 174.900 0.106 0.000 0.977 168 G CA 0.181 45.331 45.100 0.083 0.000 0.641 168 G HN 0.691 nan 8.290 nan 0.000 0.533 169 C N -1.090 118.292 119.300 0.135 0.000 2.419 169 C HA 0.335 4.798 4.460 0.004 0.000 0.283 169 C C 2.319 177.456 174.990 0.245 0.000 1.373 169 C CA 1.170 60.293 59.018 0.175 0.000 1.781 169 C CB -0.968 26.885 27.740 0.189 0.000 1.886 169 C HN 0.306 nan 8.230 nan 0.000 0.520 170 L N 1.204 122.555 121.223 0.213 0.000 2.591 170 L HA 0.154 4.496 4.340 0.004 0.000 0.228 170 L C 1.898 178.898 176.870 0.217 0.000 1.133 170 L CA 1.165 56.170 54.840 0.276 0.000 0.880 170 L CB -0.794 41.372 42.059 0.179 0.000 1.033 170 L HN 0.230 nan 8.230 nan 0.000 0.450 171 D N 0.389 120.862 120.400 0.121 0.000 2.123 171 D HA -0.152 4.491 4.640 0.004 0.000 0.196 171 D C 2.120 178.399 176.300 -0.034 0.000 0.992 171 D CA 1.497 55.523 54.000 0.043 0.000 0.833 171 D CB 0.116 40.929 40.800 0.022 0.000 0.954 171 D HN 0.311 nan 8.370 nan 0.000 0.455 172 A N -0.442 122.292 122.820 -0.144 0.000 2.239 172 A HA -0.003 4.319 4.320 0.004 0.000 0.209 172 A C 0.204 177.380 177.584 -0.680 0.000 1.171 172 A CA 0.235 52.008 52.037 -0.441 0.000 0.768 172 A CB -0.395 18.227 19.000 -0.630 0.000 0.790 172 A HN 0.087 nan 8.150 nan 0.000 0.478 173 F N -0.073 119.883 119.950 0.011 0.000 2.451 173 F HA 0.317 4.846 4.527 0.005 0.000 0.367 173 F C -1.563 174.244 175.800 0.012 0.000 1.100 173 F CA -2.350 55.655 58.000 0.009 0.000 1.171 173 F CB 1.340 40.348 39.000 0.013 0.000 1.405 173 F HN 0.002 nan 8.300 nan 0.000 0.482 174 P HA -0.216 nan 4.420 nan 0.000 0.216 174 P C 1.642 178.993 177.300 0.086 0.000 1.153 174 P CA 1.308 64.452 63.100 0.072 0.000 0.858 174 P CB 0.641 32.359 31.700 0.030 0.000 0.789 175 L N -1.054 120.226 121.223 0.095 0.000 2.072 175 L HA -0.042 4.301 4.340 0.004 0.000 0.205 175 L C 2.844 179.769 176.870 0.092 0.000 1.079 175 L CA 1.412 56.294 54.840 0.070 0.000 0.752 175 L CB -1.775 40.306 42.059 0.037 0.000 0.906 175 L HN -0.104 nan 8.230 nan 0.000 0.436 176 L N -1.572 119.715 121.223 0.108 0.000 2.056 176 L HA -0.197 4.145 4.340 0.004 0.000 0.207 176 L C 2.505 179.477 176.870 0.170 0.000 1.078 176 L CA 1.010 55.915 54.840 0.107 0.000 0.749 176 L CB -0.520 41.570 42.059 0.051 0.000 0.901 176 L HN 0.214 nan 8.230 nan 0.000 0.433 177 S N 0.013 115.801 115.700 0.146 0.000 2.356 177 S HA -0.186 4.287 4.470 0.004 0.000 0.223 177 S C 2.181 176.835 174.600 0.090 0.000 1.032 177 S CA 1.300 59.568 58.200 0.113 0.000 1.005 177 S CB -0.313 62.945 63.200 0.097 0.000 0.867 177 S HN 0.506 nan 8.310 nan 0.000 0.449 178 A N 0.473 123.346 122.820 0.087 0.000 1.930 178 A HA -0.102 4.220 4.320 0.004 0.000 0.217 178 A C 1.949 179.573 177.584 0.066 0.000 1.175 178 A CA 1.540 53.611 52.037 0.057 0.000 0.627 178 A CB -0.945 18.081 19.000 0.044 0.000 0.815 178 A HN 0.586 nan 8.150 nan 0.000 0.443 179 Y N 0.712 120.990 120.300 -0.036 0.000 2.128 179 Y HA -0.210 4.342 4.550 0.004 0.000 0.284 179 Y C 2.317 178.187 175.900 -0.050 0.000 1.154 179 Y CA 2.076 60.141 58.100 -0.060 0.000 1.149 179 Y CB -0.465 37.963 38.460 -0.053 0.000 0.976 179 Y HN 0.061 nan 8.280 nan 0.000 0.505 180 V N 0.219 120.138 119.914 0.008 0.000 2.295 180 V HA -0.284 3.839 4.120 0.004 0.000 0.246 180 V C 2.623 178.659 176.094 -0.097 0.000 1.049 180 V CA 2.045 64.296 62.300 -0.082 0.000 1.024 180 V CB -1.582 30.259 31.823 0.029 0.000 0.648 180 V HN 0.643 nan 8.190 nan 0.000 0.447 181 G N -0.719 108.055 108.800 -0.044 0.000 2.418 181 G HA2 -0.285 3.678 3.960 0.004 0.000 0.217 181 G HA3 -0.285 3.678 3.960 0.004 0.000 0.217 181 G C 1.730 176.588 174.900 -0.070 0.000 1.158 181 G CA 0.914 45.990 45.100 -0.040 0.000 0.771 181 G HN 0.418 nan 8.290 nan 0.000 0.545 182 R N -0.160 120.281 120.500 -0.099 0.000 2.073 182 R HA 0.083 4.425 4.340 0.004 0.000 0.234 182 R C 2.565 178.777 176.300 -0.147 0.000 1.134 182 R CA 1.021 57.048 56.100 -0.121 0.000 0.952 182 R CB -0.344 29.868 30.300 -0.146 0.000 0.850 182 R HN 0.368 nan 8.270 nan 0.000 0.433 183 L N 0.091 121.172 121.223 -0.238 0.000 2.056 183 L HA -0.101 4.242 4.340 0.004 0.000 0.207 183 L C 2.317 179.117 176.870 -0.117 0.000 1.078 183 L CA 1.157 55.867 54.840 -0.218 0.000 0.749 183 L CB -0.321 41.498 42.059 -0.401 0.000 0.901 183 L HN 0.217 nan 8.230 nan 0.000 0.433 184 S N 0.057 115.692 115.700 -0.109 0.000 2.469 184 S HA -0.086 4.387 4.470 0.004 0.000 0.238 184 S C 1.902 176.482 174.600 -0.034 0.000 0.998 184 S CA 0.998 59.163 58.200 -0.058 0.000 0.957 184 S CB -0.105 63.066 63.200 -0.050 0.000 0.764 184 S HN 0.484 nan 8.310 nan 0.000 0.514 185 A N 1.109 123.907 122.820 -0.038 0.000 2.178 185 A HA 0.179 4.502 4.320 0.004 0.000 0.211 185 A C 0.883 178.465 177.584 -0.003 0.000 1.157 185 A CA -0.171 51.854 52.037 -0.019 0.000 0.780 185 A CB -0.027 18.958 19.000 -0.025 0.000 0.828 185 A HN 0.340 nan 8.150 nan 0.000 0.476 186 R N 0.610 121.111 120.500 0.002 0.000 2.502 186 R HA 0.128 4.470 4.340 0.004 0.000 0.292 186 R C -1.774 174.548 176.300 0.036 0.000 0.998 186 R CA -1.182 54.935 56.100 0.028 0.000 1.056 186 R CB 0.012 30.341 30.300 0.048 0.000 0.939 186 R HN 0.140 nan 8.270 nan 0.000 0.411 187 P HA -0.311 nan 4.420 nan 0.000 0.216 187 P C 0.467 177.799 177.300 0.053 0.000 1.151 187 P CA 1.709 64.832 63.100 0.039 0.000 0.953 187 P CB 0.182 31.904 31.700 0.037 0.000 0.789 188 K N -1.042 119.395 120.400 0.061 0.000 2.097 188 K HA -0.092 4.231 4.320 0.004 0.000 0.206 188 K C 2.235 178.899 176.600 0.107 0.000 1.049 188 K CA 0.988 57.322 56.287 0.078 0.000 0.933 188 K CB -0.724 31.814 32.500 0.064 0.000 0.717 188 K HN 0.135 nan 8.250 nan 0.000 0.442 189 L N 1.298 122.578 121.223 0.094 0.000 2.056 189 L HA -0.174 4.169 4.340 0.004 0.000 0.207 189 L C 2.595 179.526 176.870 0.102 0.000 1.078 189 L CA 1.273 56.182 54.840 0.115 0.000 0.749 189 L CB -0.163 41.954 42.059 0.097 0.000 0.901 189 L HN 0.174 nan 8.230 nan 0.000 0.433 190 K N -0.098 120.337 120.400 0.058 0.000 2.057 190 K HA -0.201 4.121 4.320 0.004 0.000 0.207 190 K C 1.994 178.612 176.600 0.030 0.000 1.049 190 K CA 1.381 57.683 56.287 0.025 0.000 0.931 190 K CB -0.074 32.437 32.500 0.018 0.000 0.714 190 K HN 0.337 nan 8.250 nan 0.000 0.440 191 A N 0.794 123.652 122.820 0.064 0.000 1.877 191 A HA -0.176 4.147 4.320 0.004 0.000 0.216 191 A C 2.009 179.645 177.584 0.087 0.000 1.186 191 A CA 1.441 53.519 52.037 0.068 0.000 0.620 191 A CB -0.842 18.208 19.000 0.083 0.000 0.822 191 A HN 0.529 nan 8.150 nan 0.000 0.443 192 F N 0.595 120.540 119.950 -0.008 0.000 2.134 192 F HA -0.097 4.433 4.527 0.004 0.000 0.299 192 F C 1.828 177.578 175.800 -0.083 0.000 1.097 192 F CA 1.621 59.620 58.000 -0.001 0.000 1.264 192 F CB -0.268 38.749 39.000 0.028 0.000 1.001 192 F HN 0.123 nan 8.300 nan 0.000 0.479 193 L N -0.208 120.868 121.223 -0.245 0.000 2.265 193 L HA -0.133 4.210 4.340 0.004 0.000 0.215 193 L C 2.435 179.150 176.870 -0.259 0.000 1.117 193 L CA 0.954 55.461 54.840 -0.556 0.000 0.782 193 L CB -0.897 40.939 42.059 -0.372 0.000 0.914 193 L HN 0.285 nan 8.230 nan 0.000 0.441 194 A N -0.743 122.000 122.820 -0.128 0.000 2.195 194 A HA 0.066 4.388 4.320 0.004 0.000 0.210 194 A C 1.362 178.924 177.584 -0.036 0.000 1.165 194 A CA 0.329 52.340 52.037 -0.044 0.000 0.806 194 A CB -0.132 18.856 19.000 -0.020 0.000 0.847 194 A HN 0.392 nan 8.150 nan 0.000 0.482 195 S N -0.136 115.513 115.700 -0.084 0.000 2.593 195 S HA 0.288 4.761 4.470 0.004 0.000 0.269 195 S C -1.735 172.839 174.600 -0.045 0.000 1.334 195 S CA -0.659 57.503 58.200 -0.064 0.000 1.015 195 S CB 0.725 63.876 63.200 -0.081 0.000 0.912 195 S HN 0.056 nan 8.310 nan 0.000 0.541 196 P HA -0.053 nan 4.420 nan 0.000 0.218 196 P C 1.381 178.669 177.300 -0.020 0.000 1.149 196 P CA 1.009 64.100 63.100 -0.016 0.000 0.817 196 P CB 0.030 31.724 31.700 -0.010 0.000 0.785 197 E N -1.635 118.551 120.200 -0.022 0.000 2.130 197 E HA -0.253 4.100 4.350 0.004 0.000 0.196 197 E C 1.736 178.336 176.600 -0.001 0.000 0.998 197 E CA 1.193 57.598 56.400 0.008 0.000 0.806 197 E CB -0.314 29.410 29.700 0.040 0.000 0.738 197 E HN 0.269 nan 8.360 nan 0.000 0.459 198 Y N -0.450 119.692 120.300 -0.263 0.000 2.239 198 Y HA -0.031 4.522 4.550 0.005 0.000 0.293 198 Y C 2.057 177.878 175.900 -0.132 0.000 1.126 198 Y CA 0.883 58.816 58.100 -0.278 0.000 1.128 198 Y CB -0.236 37.839 38.460 -0.643 0.000 1.066 198 Y HN -0.160 nan 8.280 nan 0.000 0.516 199 V N 1.655 121.576 119.914 0.012 0.000 2.324 199 V HA -0.333 3.789 4.120 0.004 0.000 0.250 199 V C 1.337 177.378 176.094 -0.087 0.000 1.060 199 V CA 2.245 64.530 62.300 -0.024 0.000 1.042 199 V CB -0.701 31.149 31.823 0.046 0.000 0.650 199 V HN 0.489 nan 8.190 nan 0.000 0.450 200 N N -0.059 118.602 118.700 -0.066 0.000 2.449 200 N HA 0.104 4.847 4.740 0.004 0.000 0.191 200 N C -0.051 175.422 175.510 -0.062 0.000 1.161 200 N CA 0.183 53.202 53.050 -0.053 0.000 0.863 200 N CB 0.199 38.670 38.487 -0.028 0.000 0.980 200 N HN 0.287 nan 8.380 nan 0.000 0.458 201 L N 2.429 123.591 121.223 -0.103 0.000 2.295 201 L HA 0.426 4.769 4.340 0.004 0.000 0.285 201 L C -2.010 174.795 176.870 -0.108 0.000 1.035 201 L CA -2.238 52.552 54.840 -0.084 0.000 0.806 201 L CB 1.393 43.407 42.059 -0.075 0.000 1.214 201 L HN -0.063 nan 8.230 nan 0.000 0.426 202 P HA 0.174 nan 4.420 nan 0.000 0.274 202 P C 1.048 178.314 177.300 -0.057 0.000 1.231 202 P CA -0.186 62.872 63.100 -0.069 0.000 0.790 202 P CB 1.203 32.868 31.700 -0.058 0.000 0.951 203 I N 0.250 120.787 120.570 -0.054 0.000 2.142 203 I HA -0.142 4.030 4.170 0.004 0.000 0.240 203 I C 1.161 177.308 176.117 0.050 0.000 1.078 203 I CA 1.468 62.763 61.300 -0.009 0.000 1.343 203 I CB -0.341 37.667 38.000 0.014 0.000 1.046 203 I HN 0.387 nan 8.210 nan 0.000 0.405 204 N N 0.126 118.828 118.700 0.003 0.000 2.402 204 N HA 0.222 4.965 4.740 0.004 0.000 0.294 204 N C 0.627 176.126 175.510 -0.017 0.000 1.203 204 N CA -0.081 52.978 53.050 0.015 0.000 0.838 204 N CB 1.425 39.816 38.487 -0.160 0.000 1.306 204 N HN 0.019 nan 8.380 nan 0.000 0.510 205 G N 0.041 108.887 108.800 0.077 0.000 2.679 205 G HA2 -0.190 3.773 3.960 0.004 0.000 0.212 205 G HA3 -0.190 3.773 3.960 0.004 0.000 0.212 205 G C 0.779 175.659 174.900 -0.033 0.000 1.137 205 G CA 0.361 45.466 45.100 0.008 0.000 0.787 205 G HN 0.657 nan 8.290 nan 0.000 0.534 206 N N -0.657 117.973 118.700 -0.117 0.000 2.204 206 N HA 0.202 4.944 4.740 0.004 0.000 0.219 206 N C 1.399 176.786 175.510 -0.204 0.000 1.151 206 N CA 0.263 53.217 53.050 -0.161 0.000 0.867 206 N CB -0.002 38.356 38.487 -0.216 0.000 1.043 206 N HN 0.287 nan 8.380 nan 0.000 0.516 207 G N 0.257 108.944 108.800 -0.188 0.000 2.189 207 G HA2 -0.334 3.629 3.960 0.004 0.000 0.267 207 G HA3 -0.334 3.629 3.960 0.004 0.000 0.267 207 G C -0.237 174.511 174.900 -0.253 0.000 0.975 207 G CA 0.562 45.553 45.100 -0.181 0.000 0.644 207 G HN 0.505 nan 8.290 nan 0.000 0.537 208 K N 0.346 120.527 120.400 -0.366 0.000 2.098 208 K HA 0.649 4.971 4.320 0.004 0.000 0.258 208 K C 0.519 176.882 176.600 -0.396 0.000 0.973 208 K CA -0.193 55.772 56.287 -0.536 0.000 0.898 208 K CB 1.067 33.070 32.500 -0.828 0.000 1.057 208 K HN 0.673 nan 8.250 nan 0.000 0.447 209 Q N 0.000 119.604 119.800 -0.326 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.754 55.803 -0.082 0.000 1.022 209 Q CB 0.000 28.711 28.738 -0.044 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481