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 6gss_1_A 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 0.000 177.035 177.300 -0.441 0.000 1.155 2 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 2 P CB 0.000 31.555 31.700 -0.242 0.000 0.726 3 Y N -0.234 120.035 120.300 -0.051 0.000 2.420 3 Y HA 0.691 5.244 4.550 0.005 0.000 0.334 3 Y C 0.204 176.008 175.900 -0.160 0.000 1.094 3 Y CA -0.231 57.750 58.100 -0.198 0.000 1.126 3 Y CB 2.162 40.627 38.460 0.007 0.000 1.217 3 Y HN 0.114 nan 8.280 nan 0.000 0.462 4 T N 2.383 116.805 114.554 -0.220 0.000 2.991 4 T HA 0.436 4.789 4.350 0.004 0.000 0.303 4 T C -1.386 173.247 174.700 -0.111 0.000 1.015 4 T CA -0.694 61.359 62.100 -0.077 0.000 1.007 4 T CB 1.171 69.981 68.868 -0.097 0.000 1.034 4 T HN 0.544 nan 8.240 nan 0.000 0.446 5 V N 3.372 123.367 119.914 0.135 0.000 2.384 5 V HA 0.818 4.940 4.120 0.004 0.000 0.287 5 V C -0.828 175.350 176.094 0.140 0.000 1.020 5 V CA -0.486 61.922 62.300 0.181 0.000 0.850 5 V CB 1.274 33.232 31.823 0.225 0.000 0.987 5 V HN 0.652 nan 8.190 nan 0.000 0.436 6 V N 8.049 128.017 119.914 0.090 0.000 2.347 6 V HA 0.637 4.760 4.120 0.004 0.000 0.280 6 V C -0.523 175.626 176.094 0.092 0.000 1.021 6 V CA -0.290 62.049 62.300 0.065 0.000 0.847 6 V CB 0.771 32.611 31.823 0.028 0.000 0.990 6 V HN 0.970 nan 8.190 nan 0.000 0.444 7 Y N 4.267 124.473 120.300 -0.156 0.000 2.713 7 Y HA 0.606 5.158 4.550 0.003 0.000 0.335 7 Y C -0.800 174.923 175.900 -0.296 0.000 1.222 7 Y CA -1.902 56.022 58.100 -0.294 0.000 1.061 7 Y CB 1.405 39.809 38.460 -0.094 0.000 1.314 7 Y HN 0.484 nan 8.280 nan 0.000 0.453 8 F N 3.979 123.520 119.950 -0.681 0.000 2.440 8 F HA 0.325 4.855 4.527 0.004 0.000 0.323 8 F C -1.578 174.051 175.800 -0.285 0.000 1.192 8 F CA -1.791 55.903 58.000 -0.509 0.000 1.252 8 F CB 0.034 38.621 39.000 -0.689 0.000 1.214 8 F HN 0.198 nan 8.300 nan 0.000 0.578 9 P HA 0.107 nan 4.420 nan 0.000 0.225 9 P C -0.897 176.430 177.300 0.046 0.000 1.768 9 P CA 0.348 63.484 63.100 0.059 0.000 0.943 9 P CB -0.279 31.450 31.700 0.048 0.000 1.936 10 V N -1.867 118.090 119.914 0.071 0.000 3.159 10 V HA 0.477 4.599 4.120 0.004 0.000 0.308 10 V C 1.314 177.538 176.094 0.216 0.000 1.190 10 V CA -1.190 61.162 62.300 0.088 0.000 1.037 10 V CB 2.409 34.264 31.823 0.054 0.000 1.060 10 V HN -0.085 nan 8.190 nan 0.000 0.437 11 R N 1.319 121.906 120.500 0.146 0.000 2.052 11 R HA 0.278 4.620 4.340 0.004 0.000 0.226 11 R C 1.761 178.223 176.300 0.271 0.000 1.145 11 R CA 1.289 57.482 56.100 0.156 0.000 0.952 11 R CB -0.829 29.471 30.300 -0.001 0.000 0.847 11 R HN 1.380 nan 8.270 nan 0.000 0.431 12 G N 1.410 110.365 108.800 0.258 0.000 2.684 12 G HA2 -0.417 3.545 3.960 0.004 0.000 0.342 12 G HA3 -0.417 3.545 3.960 0.004 0.000 0.342 12 G C 0.578 175.592 174.900 0.190 0.000 1.316 12 G CA 1.009 46.293 45.100 0.308 0.000 0.994 12 G HN 0.402 nan 8.290 nan 0.000 0.541 13 R N -0.817 119.777 120.500 0.157 0.000 2.323 13 R HA 0.186 4.529 4.340 0.004 0.000 0.198 13 R C 1.961 178.119 176.300 -0.236 0.000 0.988 13 R CA 0.748 56.825 56.100 -0.038 0.000 1.041 13 R CB -0.331 29.959 30.300 -0.016 0.000 0.926 13 R HN 0.387 nan 8.270 nan 0.000 0.476 14 C N -0.844 118.264 119.300 -0.320 0.000 2.926 14 C HA 0.291 4.754 4.460 0.004 0.000 0.272 14 C C 2.476 177.403 174.990 -0.105 0.000 1.249 14 C CA -0.164 58.656 59.018 -0.329 0.000 1.691 14 C CB 0.006 27.459 27.740 -0.478 0.000 1.983 14 C HN 0.546 nan 8.230 nan 0.000 0.615 15 A N 1.392 124.226 122.820 0.023 0.000 1.892 15 A HA -0.068 4.255 4.320 0.004 0.000 0.218 15 A C 2.368 180.003 177.584 0.085 0.000 1.188 15 A CA 2.303 54.432 52.037 0.154 0.000 0.631 15 A CB -0.937 18.183 19.000 0.200 0.000 0.822 15 A HN 0.556 nan 8.150 nan 0.000 0.447 16 A N 0.171 122.995 122.820 0.007 0.000 1.877 16 A HA -0.028 4.295 4.320 0.004 0.000 0.216 16 A C 2.155 179.628 177.584 -0.184 0.000 1.186 16 A CA 1.865 53.886 52.037 -0.026 0.000 0.620 16 A CB -0.876 18.122 19.000 -0.003 0.000 0.822 16 A HN 1.128 nan 8.150 nan 0.000 0.443 17 L N -1.919 119.141 121.223 -0.271 0.000 2.141 17 L HA 0.006 4.348 4.340 0.004 0.000 0.209 17 L C 2.148 178.655 176.870 -0.605 0.000 1.094 17 L CA 1.975 56.543 54.840 -0.452 0.000 0.763 17 L CB -0.638 41.121 42.059 -0.499 0.000 0.908 17 L HN 0.185 nan 8.230 nan 0.000 0.437 18 R N -0.250 119.954 120.500 -0.493 0.000 2.073 18 R HA 0.065 4.407 4.340 0.004 0.000 0.229 18 R C 2.276 178.084 176.300 -0.820 0.000 1.120 18 R CA 1.823 57.513 56.100 -0.683 0.000 0.967 18 R CB -0.447 29.799 30.300 -0.089 0.000 0.862 18 R HN 0.419 nan 8.270 nan 0.000 0.436 19 M N 0.445 119.760 119.600 -0.474 0.000 2.159 19 M HA -0.162 4.320 4.480 0.004 0.000 0.263 19 M C 2.346 178.230 176.300 -0.694 0.000 1.063 19 M CA 1.455 56.494 55.300 -0.435 0.000 1.110 19 M CB -0.309 32.270 32.600 -0.036 0.000 1.374 19 M HN 0.219 nan 8.290 nan 0.000 0.411 20 L N 0.692 121.342 121.223 -0.956 0.000 1.994 20 L HA -0.225 4.117 4.340 0.004 0.000 0.208 20 L C 2.282 178.664 176.870 -0.813 0.000 1.071 20 L CA 1.446 55.468 54.840 -1.364 0.000 0.745 20 L CB -0.208 41.221 42.059 -1.050 0.000 0.892 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 L N -0.351 120.416 121.223 -0.760 0.000 2.012 21 L HA -0.224 4.118 4.340 0.004 0.000 0.210 21 L C 2.850 179.535 176.870 -0.308 0.000 1.073 21 L CA 1.274 55.762 54.840 -0.587 0.000 0.748 21 L CB -0.879 40.597 42.059 -0.972 0.000 0.891 21 L HN 0.381 nan 8.230 nan 0.000 0.431 22 A N -0.081 122.490 122.820 -0.415 0.000 1.865 22 A HA -0.309 4.013 4.320 0.004 0.000 0.217 22 A C 1.987 179.505 177.584 -0.110 0.000 1.191 22 A CA 2.289 54.226 52.037 -0.166 0.000 0.623 22 A CB -0.766 17.859 19.000 -0.625 0.000 0.826 22 A HN 0.434 nan 8.150 nan 0.000 0.444 23 D N -1.112 119.177 120.400 -0.186 0.000 2.178 23 D HA -0.105 4.538 4.640 0.004 0.000 0.201 23 D C 1.705 177.993 176.300 -0.020 0.000 0.980 23 D CA 0.957 54.933 54.000 -0.041 0.000 0.842 23 D CB -0.006 40.841 40.800 0.079 0.000 0.948 23 D HN 0.311 nan 8.370 nan 0.000 0.472 24 Q N -0.495 119.252 119.800 -0.088 0.000 2.365 24 Q HA 0.198 4.540 4.340 0.004 0.000 0.203 24 Q C 1.107 177.111 176.000 0.006 0.000 0.929 24 Q CA 0.598 56.378 55.803 -0.038 0.000 0.948 24 Q CB 0.431 29.119 28.738 -0.084 0.000 1.043 24 Q HN 0.367 nan 8.270 nan 0.000 0.505 25 G N 1.609 110.424 108.800 0.025 0.000 2.249 25 G HA2 -0.238 3.725 3.960 0.004 0.000 0.273 25 G HA3 -0.238 3.725 3.960 0.004 0.000 0.273 25 G C 0.001 174.961 174.900 0.100 0.000 1.036 25 G CA 0.156 45.293 45.100 0.062 0.000 0.824 25 G HN 0.188 nan 8.290 nan 0.000 0.504 26 Q N -0.258 119.626 119.800 0.141 0.000 2.214 26 Q HA 0.633 4.976 4.340 0.004 0.000 0.251 26 Q C 0.114 176.338 176.000 0.374 0.000 0.936 26 Q CA -0.337 55.610 55.803 0.240 0.000 0.894 26 Q CB 1.759 30.646 28.738 0.248 0.000 1.252 26 Q HN 0.196 nan 8.270 nan 0.000 0.448 27 S N 1.375 117.278 115.700 0.338 0.000 2.525 27 S HA 0.714 5.186 4.470 0.004 0.000 0.290 27 S C -1.246 173.636 174.600 0.470 0.000 1.152 27 S CA -0.630 57.730 58.200 0.266 0.000 1.072 27 S CB 0.480 63.738 63.200 0.097 0.000 1.027 27 S HN 0.516 nan 8.310 nan 0.000 0.500 28 W N 3.082 124.443 121.300 0.102 0.000 3.137 28 W HA 0.731 5.394 4.660 0.004 0.000 0.324 28 W C -1.515 175.043 176.519 0.066 0.000 1.253 28 W CA -1.069 56.349 57.345 0.121 0.000 1.183 28 W CB 0.490 30.050 29.460 0.166 0.000 1.424 28 W HN 0.503 nan 8.180 nan 0.000 0.566 29 K N 1.800 122.315 120.400 0.190 0.000 2.182 29 K HA 0.409 4.731 4.320 0.004 0.000 0.262 29 K C -0.727 175.981 176.600 0.179 0.000 0.957 29 K CA -0.174 56.146 56.287 0.054 0.000 0.842 29 K CB 1.530 34.048 32.500 0.031 0.000 1.099 29 K HN 0.438 nan 8.250 nan 0.000 0.438 30 E N 3.141 123.408 120.200 0.111 0.000 2.156 30 E HA 0.177 4.529 4.350 0.004 0.000 0.279 30 E C -0.796 175.867 176.600 0.106 0.000 0.965 30 E CA -0.485 56.023 56.400 0.180 0.000 0.789 30 E CB 1.577 31.385 29.700 0.180 0.000 1.098 30 E HN 0.551 nan 8.360 nan 0.000 0.397 31 E N 2.397 122.660 120.200 0.105 0.000 2.101 31 E HA 0.230 4.582 4.350 0.004 0.000 0.260 31 E C -0.554 176.084 176.600 0.063 0.000 0.897 31 E CA -0.587 55.852 56.400 0.066 0.000 0.744 31 E CB 1.861 31.590 29.700 0.048 0.000 1.140 31 E HN 0.172 nan 8.360 nan 0.000 0.419 32 V N 3.410 123.359 119.914 0.059 0.000 2.508 32 V HA 0.096 4.218 4.120 0.004 0.000 0.281 32 V C 0.369 176.481 176.094 0.031 0.000 1.041 32 V CA -0.382 61.947 62.300 0.049 0.000 1.016 32 V CB 1.284 33.142 31.823 0.058 0.000 0.984 32 V HN 0.320 nan 8.190 nan 0.000 0.478 33 V N 5.094 125.000 119.914 -0.013 0.000 2.357 33 V HA 0.390 4.513 4.120 0.004 0.000 0.284 33 V C 0.551 176.716 176.094 0.117 0.000 1.018 33 V CA -0.411 61.896 62.300 0.011 0.000 0.841 33 V CB 1.810 33.540 31.823 -0.155 0.000 0.991 33 V HN 1.058 nan 8.190 nan 0.000 0.437 34 T N 1.693 116.339 114.554 0.153 0.000 2.874 34 T HA 0.297 4.650 4.350 0.004 0.000 0.281 34 T C 1.236 176.079 174.700 0.238 0.000 0.994 34 T CA -0.002 62.197 62.100 0.165 0.000 1.015 34 T CB 1.753 70.684 68.868 0.106 0.000 1.028 34 T HN 0.263 nan 8.240 nan 0.000 0.523 35 V N 1.299 121.313 119.914 0.166 0.000 2.469 35 V HA -0.143 3.980 4.120 0.004 0.000 0.251 35 V C 2.306 178.514 176.094 0.191 0.000 1.064 35 V CA 2.384 64.780 62.300 0.161 0.000 1.066 35 V CB -1.011 30.839 31.823 0.045 0.000 0.667 35 V HN 0.977 nan 8.190 nan 0.000 0.461 36 E N 0.013 120.296 120.200 0.137 0.000 2.015 36 E HA -0.165 4.188 4.350 0.004 0.000 0.191 36 E C 2.219 178.901 176.600 0.136 0.000 0.991 36 E CA 2.028 58.493 56.400 0.109 0.000 0.802 36 E CB -0.785 28.960 29.700 0.075 0.000 0.759 36 E HN 0.643 nan 8.360 nan 0.000 0.447 37 T N 0.729 115.378 114.554 0.159 0.000 2.699 37 T HA -0.235 4.117 4.350 0.004 0.000 0.268 37 T C 1.347 176.186 174.700 0.231 0.000 1.036 37 T CA 1.323 63.522 62.100 0.165 0.000 1.147 37 T CB -0.493 68.475 68.868 0.167 0.000 0.862 37 T HN 0.385 nan 8.240 nan 0.000 0.446 38 W N 1.827 123.194 121.300 0.112 0.000 2.381 38 W HA -0.115 4.548 4.660 0.004 0.000 0.301 38 W C 1.960 178.534 176.519 0.092 0.000 1.205 38 W CA 1.043 58.476 57.345 0.146 0.000 1.285 38 W CB -0.168 29.478 29.460 0.310 0.000 1.133 38 W HN 0.359 nan 8.180 nan 0.000 0.521 39 Q N -0.006 119.884 119.800 0.150 0.000 2.437 39 Q HA -0.192 4.151 4.340 0.004 0.000 0.210 39 Q C 2.025 177.998 176.000 -0.045 0.000 0.972 39 Q CA 0.871 56.681 55.803 0.011 0.000 0.903 39 Q CB -0.260 28.517 28.738 0.065 0.000 0.967 39 Q HN 0.305 nan 8.270 nan 0.000 0.486 40 E N -0.092 120.094 120.200 -0.024 0.000 2.153 40 E HA -0.180 4.172 4.350 0.004 0.000 0.194 40 E C 1.293 177.840 176.600 -0.088 0.000 0.988 40 E CA 1.382 57.761 56.400 -0.034 0.000 0.811 40 E CB 0.110 29.809 29.700 -0.002 0.000 0.746 40 E HN 0.456 nan 8.360 nan 0.000 0.466 41 G N -0.023 108.675 108.800 -0.170 0.000 2.345 41 G HA2 -0.393 3.570 3.960 0.004 0.000 0.218 41 G HA3 -0.393 3.570 3.960 0.004 0.000 0.218 41 G C 1.351 176.133 174.900 -0.197 0.000 1.058 41 G CA 1.144 46.112 45.100 -0.220 0.000 0.632 41 G HN 0.475 nan 8.290 nan 0.000 0.508 42 S N 0.854 116.484 115.700 -0.117 0.000 2.370 42 S HA 0.031 4.504 4.470 0.004 0.000 0.226 42 S C 2.270 176.823 174.600 -0.079 0.000 1.033 42 S CA 1.588 59.739 58.200 -0.080 0.000 1.011 42 S CB -0.380 62.797 63.200 -0.038 0.000 0.852 42 S HN 0.717 nan 8.310 nan 0.000 0.457 43 L N 1.467 122.648 121.223 -0.070 0.000 1.994 43 L HA -0.110 4.232 4.340 0.004 0.000 0.208 43 L C 2.874 179.700 176.870 -0.074 0.000 1.071 43 L CA 2.101 56.943 54.840 0.002 0.000 0.745 43 L CB -0.597 41.541 42.059 0.132 0.000 0.892 43 L HN 0.428 nan 8.230 nan 0.000 0.431 44 K N -0.176 119.974 120.400 -0.418 0.000 2.044 44 K HA -0.244 4.079 4.320 0.004 0.000 0.210 44 K C 1.932 178.396 176.600 -0.227 0.000 1.049 44 K CA 1.712 57.638 56.287 -0.602 0.000 0.927 44 K CB -0.137 31.722 32.500 -1.068 0.000 0.713 44 K HN 0.431 nan 8.250 nan 0.000 0.443 45 A N 0.769 123.471 122.820 -0.196 0.000 1.978 45 A HA -0.159 4.163 4.320 0.004 0.000 0.220 45 A C 2.028 179.563 177.584 -0.082 0.000 1.170 45 A CA 2.233 54.197 52.037 -0.120 0.000 0.636 45 A CB -0.565 18.373 19.000 -0.103 0.000 0.810 45 A HN 0.578 nan 8.150 nan 0.000 0.448 46 S N -1.898 113.771 115.700 -0.051 0.000 2.527 46 S HA 0.034 4.506 4.470 0.004 0.000 0.222 46 S C 0.624 175.208 174.600 -0.027 0.000 0.985 46 S CA 0.192 58.381 58.200 -0.018 0.000 0.921 46 S CB -1.029 62.188 63.200 0.029 0.000 0.772 46 S HN 0.425 nan 8.310 nan 0.000 0.529 47 C N 2.947 122.225 119.300 -0.038 0.000 2.576 47 C HA 0.352 4.814 4.460 0.004 0.000 0.401 47 C C 1.885 176.592 174.990 -0.471 0.000 1.314 47 C CA -0.769 58.134 59.018 -0.192 0.000 1.855 47 C CB -0.368 27.434 27.740 0.103 0.000 2.537 47 C HN 0.628 nan 8.230 nan 0.000 0.578 48 L N 4.045 124.670 121.223 -0.996 0.000 2.010 48 L HA -0.205 4.137 4.340 0.004 0.000 0.219 48 L C 1.318 177.789 176.870 -0.665 0.000 1.077 48 L CA 2.383 56.715 54.840 -0.847 0.000 0.773 48 L CB -0.528 40.872 42.059 -1.099 0.000 0.892 48 L HN 0.786 nan 8.230 nan 0.000 0.436 49 Y N -0.476 119.667 120.300 -0.263 0.000 2.658 49 Y HA 0.477 5.030 4.550 0.005 0.000 0.276 49 Y C 1.578 177.473 175.900 -0.008 0.000 1.167 49 Y CA -0.239 57.810 58.100 -0.085 0.000 1.230 49 Y CB -0.179 38.264 38.460 -0.030 0.000 1.144 49 Y HN 0.257 nan 8.280 nan 0.000 0.529 50 G N 0.625 109.469 108.800 0.073 0.000 2.203 50 G HA2 -0.261 3.702 3.960 0.004 0.000 0.263 50 G HA3 -0.261 3.702 3.960 0.004 0.000 0.263 50 G C -0.041 175.098 174.900 0.399 0.000 1.012 50 G CA 0.279 45.473 45.100 0.157 0.000 0.749 50 G HN 0.427 nan 8.290 nan 0.000 0.512 51 Q N -1.512 118.529 119.800 0.403 0.000 2.501 51 Q HA 0.751 5.094 4.340 0.004 0.000 0.288 51 Q C -0.232 175.994 176.000 0.377 0.000 1.051 51 Q CA -0.990 55.079 55.803 0.444 0.000 0.788 51 Q CB 2.002 30.927 28.738 0.311 0.000 1.469 51 Q HN 0.225 nan 8.270 nan 0.000 0.416 52 L N 1.563 122.900 121.223 0.190 0.000 2.331 52 L HA 0.625 4.967 4.340 0.004 0.000 0.268 52 L C -2.084 174.946 176.870 0.265 0.000 1.015 52 L CA -2.066 52.861 54.840 0.146 0.000 0.807 52 L CB 1.238 43.139 42.059 -0.263 0.000 1.293 52 L HN 0.438 nan 8.230 nan 0.000 0.451 53 P HA 0.113 nan 4.420 nan 0.000 0.274 53 P C -1.524 175.826 177.300 0.083 0.000 1.237 53 P CA -0.384 62.761 63.100 0.075 0.000 0.793 53 P CB 1.213 32.775 31.700 -0.230 0.000 0.977 54 K N 1.751 122.166 120.400 0.025 0.000 2.270 54 K HA 0.509 4.832 4.320 0.004 0.000 0.255 54 K C -1.854 174.714 176.600 -0.054 0.000 0.936 54 K CA -0.704 55.482 56.287 -0.169 0.000 0.809 54 K CB 1.080 33.515 32.500 -0.109 0.000 1.131 54 K HN 0.365 nan 8.250 nan 0.000 0.427 55 F N 2.362 122.131 119.950 -0.302 0.000 2.565 55 F HA 0.374 4.903 4.527 0.005 0.000 0.313 55 F C -1.294 174.414 175.800 -0.154 0.000 1.091 55 F CA -0.391 57.501 58.000 -0.180 0.000 0.915 55 F CB 2.276 41.171 39.000 -0.175 0.000 1.208 55 F HN 0.519 nan 8.300 nan 0.000 0.453 56 Q N 3.656 123.038 119.800 -0.696 0.000 2.321 56 Q HA 0.278 4.621 4.340 0.004 0.000 0.270 56 Q C -1.906 173.769 176.000 -0.541 0.000 1.032 56 Q CA -0.895 54.639 55.803 -0.448 0.000 0.784 56 Q CB 2.250 30.829 28.738 -0.264 0.000 1.264 56 Q HN 0.496 nan 8.270 nan 0.000 0.448 57 D N 2.139 122.424 120.400 -0.191 0.000 2.446 57 D HA 0.416 5.058 4.640 0.004 0.000 0.251 57 D C 0.631 176.916 176.300 -0.025 0.000 1.137 57 D CA 0.668 54.689 54.000 0.034 0.000 0.890 57 D CB 0.670 41.703 40.800 0.388 0.000 1.071 57 D HN 0.715 nan 8.370 nan 0.000 0.528 58 G N 4.791 113.537 108.800 -0.091 0.000 2.591 58 G HA2 -0.334 3.628 3.960 0.004 0.000 0.298 58 G HA3 -0.334 3.628 3.960 0.004 0.000 0.298 58 G C 0.620 175.482 174.900 -0.063 0.000 1.195 58 G CA 0.612 45.668 45.100 -0.072 0.000 0.989 58 G HN 0.606 nan 8.290 nan 0.000 0.551 59 D N 0.580 120.955 120.400 -0.041 0.000 2.340 59 D HA 0.206 4.849 4.640 0.004 0.000 0.217 59 D C 1.162 177.440 176.300 -0.037 0.000 1.081 59 D CA -0.105 53.872 54.000 -0.038 0.000 0.842 59 D CB -0.009 40.776 40.800 -0.025 0.000 0.934 59 D HN 0.504 nan 8.370 nan 0.000 0.511 60 L N 1.374 122.574 121.223 -0.039 0.000 2.315 60 L HA 0.239 4.581 4.340 0.004 0.000 0.283 60 L C -0.707 176.120 176.870 -0.071 0.000 1.089 60 L CA 0.178 54.989 54.840 -0.048 0.000 0.833 60 L CB 0.773 42.799 42.059 -0.056 0.000 1.170 60 L HN -0.119 nan 8.230 nan 0.000 0.442 61 T N 5.792 120.305 114.554 -0.068 0.000 2.758 61 T HA 0.509 4.862 4.350 0.004 0.000 0.285 61 T C -0.386 174.235 174.700 -0.131 0.000 0.981 61 T CA -0.442 61.588 62.100 -0.116 0.000 0.965 61 T CB 1.333 70.151 68.868 -0.083 0.000 0.927 61 T HN 0.203 nan 8.240 nan 0.000 0.448 62 L N 3.424 124.533 121.223 -0.190 0.000 2.341 62 L HA 0.666 5.009 4.340 0.004 0.000 0.267 62 L C -0.886 175.778 176.870 -0.342 0.000 1.009 62 L CA -1.066 53.693 54.840 -0.136 0.000 0.819 62 L CB 1.376 43.412 42.059 -0.038 0.000 1.323 62 L HN 0.624 nan 8.230 nan 0.000 0.425 63 Y N 0.351 120.698 120.300 0.078 0.000 2.633 63 Y HA 0.638 5.190 4.550 0.003 0.000 0.339 63 Y C -0.554 175.407 175.900 0.102 0.000 1.045 63 Y CA -0.859 57.307 58.100 0.111 0.000 1.098 63 Y CB 1.451 40.005 38.460 0.156 0.000 1.296 63 Y HN 0.464 nan 8.280 nan 0.000 0.494 64 Q N 0.045 119.998 119.800 0.256 0.000 2.554 64 Q HA -0.131 4.212 4.340 0.004 0.000 0.224 64 Q C 0.827 176.829 176.000 0.003 0.000 1.291 64 Q CA 0.578 56.456 55.803 0.124 0.000 0.526 64 Q CB -0.938 27.873 28.738 0.122 0.000 0.663 64 Q HN 1.010 nan 8.270 nan 0.000 0.319 65 S N 1.279 116.957 115.700 -0.037 0.000 2.374 65 S HA -0.216 4.256 4.470 0.004 0.000 0.227 65 S C 1.178 175.691 174.600 -0.145 0.000 1.037 65 S CA 1.587 59.713 58.200 -0.125 0.000 1.024 65 S CB -0.011 63.120 63.200 -0.115 0.000 0.861 65 S HN 0.646 nan 8.310 nan 0.000 0.456 66 N N 1.220 119.868 118.700 -0.086 0.000 2.309 66 N HA -0.019 4.723 4.740 0.004 0.000 0.182 66 N C 1.652 177.068 175.510 -0.157 0.000 1.018 66 N CA 1.563 54.553 53.050 -0.100 0.000 0.876 66 N CB -0.769 37.703 38.487 -0.024 0.000 0.972 66 N HN 0.519 nan 8.380 nan 0.000 0.434 67 T N 1.727 116.218 114.554 -0.105 0.000 2.812 67 T HA 0.078 4.430 4.350 0.004 0.000 0.264 67 T C 2.141 176.741 174.700 -0.167 0.000 1.042 67 T CA 0.472 62.517 62.100 -0.092 0.000 1.140 67 T CB 0.013 68.875 68.868 -0.010 0.000 0.870 67 T HN 0.151 nan 8.240 nan 0.000 0.445 68 I N 0.738 121.165 120.570 -0.238 0.000 2.179 68 I HA -0.132 4.040 4.170 0.004 0.000 0.242 68 I C 2.280 178.114 176.117 -0.471 0.000 1.088 68 I CA 1.177 62.228 61.300 -0.415 0.000 1.357 68 I CB -0.409 37.235 38.000 -0.593 0.000 1.051 68 I HN 0.180 nan 8.210 nan 0.000 0.409 69 L N 0.185 121.137 121.223 -0.452 0.000 2.012 69 L HA -0.217 4.125 4.340 0.004 0.000 0.210 69 L C 2.823 179.183 176.870 -0.849 0.000 1.073 69 L CA 1.518 56.037 54.840 -0.535 0.000 0.748 69 L CB -0.500 41.336 42.059 -0.372 0.000 0.891 69 L HN 0.172 nan 8.230 nan 0.000 0.431 70 R N -1.366 118.623 120.500 -0.853 0.000 2.092 70 R HA -0.206 4.137 4.340 0.004 0.000 0.231 70 R C 2.302 178.409 176.300 -0.323 0.000 1.119 70 R CA 1.407 56.999 56.100 -0.846 0.000 0.970 70 R CB -0.448 29.621 30.300 -0.385 0.000 0.864 70 R HN 0.386 nan 8.270 nan 0.000 0.440 71 H N 0.589 119.481 119.070 -0.298 0.000 2.321 71 H HA -0.082 4.476 4.556 0.004 0.000 0.300 71 H C 1.673 176.905 175.328 -0.160 0.000 1.087 71 H CA 1.416 57.368 56.048 -0.160 0.000 1.319 71 H CB -0.042 29.636 29.762 -0.140 0.000 1.379 71 H HN -0.023 nan 8.280 nan 0.000 0.501 72 L N 0.231 121.202 121.223 -0.421 0.000 2.083 72 L HA 0.004 4.346 4.340 0.004 0.000 0.209 72 L C 2.774 179.480 176.870 -0.273 0.000 1.083 72 L CA 1.850 56.434 54.840 -0.427 0.000 0.752 72 L CB -1.479 40.297 42.059 -0.472 0.000 0.899 72 L HN 0.574 nan 8.230 nan 0.000 0.433 73 G N -1.358 107.287 108.800 -0.259 0.000 2.422 73 G HA2 -0.291 3.672 3.960 0.004 0.000 0.218 73 G HA3 -0.291 3.672 3.960 0.004 0.000 0.218 73 G C 1.950 176.930 174.900 0.133 0.000 1.146 73 G CA 0.742 45.821 45.100 -0.035 0.000 0.769 73 G HN 0.284 nan 8.290 nan 0.000 0.547 74 R N 0.076 120.651 120.500 0.126 0.000 2.062 74 R HA -0.046 4.296 4.340 0.004 0.000 0.229 74 R C 2.990 179.288 176.300 -0.002 0.000 1.128 74 R CA 1.901 58.084 56.100 0.138 0.000 0.960 74 R CB -0.347 30.013 30.300 0.100 0.000 0.855 74 R HN 0.466 nan 8.270 nan 0.000 0.432 75 T N -1.584 112.892 114.554 -0.130 0.000 2.942 75 T HA -0.022 4.330 4.350 0.004 0.000 0.265 75 T C 1.413 176.084 174.700 -0.049 0.000 1.062 75 T CA 0.577 62.609 62.100 -0.114 0.000 1.139 75 T CB 0.081 68.816 68.868 -0.222 0.000 0.883 75 T HN 0.048 nan 8.240 nan 0.000 0.468 76 L N 1.132 122.322 121.223 -0.056 0.000 2.607 76 L HA 0.497 4.840 4.340 0.004 0.000 0.228 76 L C 1.729 178.602 176.870 0.004 0.000 1.123 76 L CA 0.439 55.266 54.840 -0.023 0.000 0.890 76 L CB -0.640 41.387 42.059 -0.052 0.000 1.103 76 L HN 0.636 nan 8.230 nan 0.000 0.468 77 G N 0.548 109.365 108.800 0.029 0.000 2.256 77 G HA2 -0.251 3.711 3.960 0.004 0.000 0.272 77 G HA3 -0.251 3.711 3.960 0.004 0.000 0.272 77 G C 0.313 175.249 174.900 0.060 0.000 1.076 77 G CA 0.270 45.401 45.100 0.051 0.000 0.882 77 G HN 0.307 nan 8.290 nan 0.000 0.497 78 L N -0.757 120.525 121.223 0.099 0.000 3.100 78 L HA 0.408 4.750 4.340 0.004 0.000 0.259 78 L C 0.273 177.241 176.870 0.164 0.000 1.316 78 L CA -0.598 54.292 54.840 0.083 0.000 0.992 78 L CB 0.317 42.431 42.059 0.092 0.000 1.390 78 L HN 0.191 nan 8.230 nan 0.000 0.550 79 Y N 1.120 121.470 120.300 0.083 0.000 2.666 79 Y HA 0.525 5.077 4.550 0.004 0.000 0.264 79 Y C 0.882 176.803 175.900 0.034 0.000 1.054 79 Y CA -0.558 57.616 58.100 0.122 0.000 1.121 79 Y CB 0.754 39.312 38.460 0.164 0.000 1.190 79 Y HN 0.351 nan 8.280 nan 0.000 0.587 80 G N 1.352 110.245 108.800 0.155 0.000 2.781 80 G HA2 -0.284 3.679 3.960 0.004 0.000 0.683 80 G HA3 -0.284 3.679 3.960 0.004 0.000 0.683 80 G C 0.641 175.579 174.900 0.064 0.000 1.390 80 G CA -0.137 45.016 45.100 0.088 0.000 0.850 80 G HN 0.475 nan 8.290 nan 0.000 0.557 81 K N -0.402 120.020 120.400 0.036 0.000 2.361 81 K HA 0.299 4.622 4.320 0.004 0.000 0.196 81 K C 0.553 177.164 176.600 0.019 0.000 1.039 81 K CA 1.475 57.777 56.287 0.025 0.000 1.001 81 K CB 0.208 32.719 32.500 0.019 0.000 0.795 81 K HN 0.872 nan 8.250 nan 0.000 0.495 82 D N -1.206 119.205 120.400 0.019 0.000 2.768 82 D HA 0.015 4.657 4.640 0.004 0.000 0.327 82 D C 0.299 176.600 176.300 0.002 0.000 1.302 82 D CA -0.793 53.210 54.000 0.006 0.000 0.897 82 D CB 0.653 41.457 40.800 0.005 0.000 1.420 82 D HN -0.142 nan 8.370 nan 0.000 0.494 83 Q N -0.766 119.028 119.800 -0.011 0.000 2.096 83 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 83 Q C 1.930 177.933 176.000 0.005 0.000 0.982 83 Q CA 2.213 58.006 55.803 -0.016 0.000 0.850 83 Q CB -0.073 28.654 28.738 -0.019 0.000 0.901 83 Q HN 0.610 nan 8.270 nan 0.000 0.422 84 Q N 0.610 120.416 119.800 0.009 0.000 2.061 84 Q HA -0.241 4.102 4.340 0.004 0.000 0.204 84 Q C 1.674 177.690 176.000 0.026 0.000 0.984 84 Q CA 1.632 57.444 55.803 0.015 0.000 0.846 84 Q CB 0.064 28.809 28.738 0.011 0.000 0.902 84 Q HN 0.401 nan 8.270 nan 0.000 0.421 85 E N -0.135 120.083 120.200 0.031 0.000 2.106 85 E HA -0.179 4.173 4.350 0.004 0.000 0.192 85 E C 1.958 178.605 176.600 0.078 0.000 0.984 85 E CA 0.754 57.178 56.400 0.041 0.000 0.806 85 E CB -0.132 29.591 29.700 0.038 0.000 0.750 85 E HN 0.507 nan 8.360 nan 0.000 0.458 86 A N 1.684 124.564 122.820 0.101 0.000 1.908 86 A HA -0.153 4.169 4.320 0.004 0.000 0.218 86 A C 2.414 180.120 177.584 0.202 0.000 1.181 86 A CA 1.782 53.940 52.037 0.200 0.000 0.627 86 A CB -0.592 18.413 19.000 0.008 0.000 0.818 86 A HN 0.294 nan 8.150 nan 0.000 0.445 87 A N -0.308 122.573 122.820 0.101 0.000 1.902 87 A HA -0.019 4.303 4.320 0.004 0.000 0.217 87 A C 2.157 179.787 177.584 0.076 0.000 1.181 87 A CA 1.468 53.558 52.037 0.088 0.000 0.623 87 A CB -0.574 18.454 19.000 0.047 0.000 0.818 87 A HN 0.481 nan 8.150 nan 0.000 0.443 88 L N -0.584 120.669 121.223 0.051 0.000 2.093 88 L HA -0.137 4.205 4.340 0.004 0.000 0.208 88 L C 2.483 179.354 176.870 0.002 0.000 1.085 88 L CA 0.876 55.729 54.840 0.022 0.000 0.755 88 L CB -0.602 41.462 42.059 0.009 0.000 0.904 88 L HN 0.232 nan 8.230 nan 0.000 0.435 89 V N -0.246 119.665 119.914 -0.004 0.000 2.343 89 V HA -0.289 3.833 4.120 0.004 0.000 0.247 89 V C 2.150 178.173 176.094 -0.119 0.000 1.051 89 V CA 1.851 64.065 62.300 -0.144 0.000 1.036 89 V CB -0.484 31.201 31.823 -0.230 0.000 0.654 89 V HN 0.424 nan 8.190 nan 0.000 0.451 90 D N -0.578 119.870 120.400 0.080 0.000 2.117 90 D HA -0.202 4.440 4.640 0.004 0.000 0.197 90 D C 2.070 178.422 176.300 0.086 0.000 0.987 90 D CA 1.610 55.703 54.000 0.155 0.000 0.829 90 D CB -0.240 40.692 40.800 0.220 0.000 0.961 90 D HN 0.400 nan 8.370 nan 0.000 0.460 91 M N 0.327 119.961 119.600 0.058 0.000 2.159 91 M HA -0.165 4.317 4.480 0.004 0.000 0.263 91 M C 1.872 178.198 176.300 0.044 0.000 1.063 91 M CA 1.171 56.495 55.300 0.041 0.000 1.110 91 M CB 0.144 32.756 32.600 0.020 0.000 1.374 91 M HN -0.151 nan 8.290 nan 0.000 0.411 92 V N 0.834 120.766 119.914 0.030 0.000 2.307 92 V HA -0.263 3.860 4.120 0.004 0.000 0.245 92 V C 2.017 178.165 176.094 0.091 0.000 1.045 92 V CA 2.232 64.580 62.300 0.080 0.000 1.024 92 V CB -1.114 30.714 31.823 0.009 0.000 0.651 92 V HN 0.570 nan 8.190 nan 0.000 0.449 93 N N 0.369 119.075 118.700 0.010 0.000 2.104 93 N HA -0.192 4.550 4.740 0.004 0.000 0.190 93 N C 1.463 177.032 175.510 0.097 0.000 1.024 93 N CA 1.618 54.696 53.050 0.048 0.000 0.853 93 N CB -0.203 38.357 38.487 0.122 0.000 1.008 93 N HN 0.426 nan 8.380 nan 0.000 0.424 94 D N -0.980 119.480 120.400 0.100 0.000 2.144 94 D HA -0.055 4.587 4.640 0.004 0.000 0.199 94 D C 1.845 178.210 176.300 0.108 0.000 0.984 94 D CA 1.256 55.312 54.000 0.094 0.000 0.834 94 D CB -0.796 40.050 40.800 0.076 0.000 0.955 94 D HN 0.440 nan 8.370 nan 0.000 0.465 95 G N 0.447 109.332 108.800 0.142 0.000 2.402 95 G HA2 -0.190 3.772 3.960 0.004 0.000 0.216 95 G HA3 -0.190 3.772 3.960 0.004 0.000 0.216 95 G C 1.849 176.944 174.900 0.325 0.000 1.162 95 G CA 0.686 45.912 45.100 0.210 0.000 0.777 95 G HN 0.233 nan 8.290 nan 0.000 0.539 96 V N 0.969 121.028 119.914 0.241 0.000 2.295 96 V HA -0.170 3.953 4.120 0.004 0.000 0.246 96 V C 2.687 178.831 176.094 0.084 0.000 1.049 96 V CA 2.329 64.662 62.300 0.053 0.000 1.024 96 V CB -0.329 31.446 31.823 -0.079 0.000 0.648 96 V HN 0.489 nan 8.190 nan 0.000 0.447 97 E N 0.650 120.906 120.200 0.093 0.000 2.085 97 E HA -0.237 4.115 4.350 0.004 0.000 0.194 97 E C 1.769 178.436 176.600 0.111 0.000 0.994 97 E CA 1.750 58.205 56.400 0.092 0.000 0.801 97 E CB -0.406 29.342 29.700 0.080 0.000 0.743 97 E HN 0.587 nan 8.360 nan 0.000 0.453 98 D N -0.325 120.144 120.400 0.116 0.000 2.097 98 D HA -0.151 4.492 4.640 0.004 0.000 0.195 98 D C 1.839 178.227 176.300 0.146 0.000 0.989 98 D CA 1.022 55.090 54.000 0.114 0.000 0.827 98 D CB -0.344 40.511 40.800 0.093 0.000 0.966 98 D HN 0.231 nan 8.370 nan 0.000 0.456 99 L N 0.850 122.173 121.223 0.167 0.000 2.156 99 L HA -0.022 4.321 4.340 0.004 0.000 0.208 99 L C 2.177 179.216 176.870 0.281 0.000 1.095 99 L CA 1.409 56.372 54.840 0.205 0.000 0.770 99 L CB -0.407 41.755 42.059 0.172 0.000 0.914 99 L HN -0.129 nan 8.230 nan 0.000 0.439 100 R N -1.390 119.240 120.500 0.217 0.000 2.081 100 R HA -0.182 4.160 4.340 0.004 0.000 0.235 100 R C 2.343 178.813 176.300 0.283 0.000 1.131 100 R CA 1.896 58.137 56.100 0.234 0.000 0.960 100 R CB -0.616 29.768 30.300 0.139 0.000 0.856 100 R HN 0.497 nan 8.270 nan 0.000 0.436 101 C N 0.807 120.237 119.300 0.216 0.000 2.413 101 C HA -0.062 4.401 4.460 0.004 0.000 0.277 101 C C 2.393 177.518 174.990 0.224 0.000 1.265 101 C CA 0.903 60.037 59.018 0.194 0.000 1.752 101 C CB -0.614 27.210 27.740 0.139 0.000 1.998 101 C HN 0.518 nan 8.230 nan 0.000 0.489 102 K N -0.486 120.076 120.400 0.270 0.000 2.057 102 K HA -0.173 4.149 4.320 0.004 0.000 0.206 102 K C 1.952 178.771 176.600 0.366 0.000 1.050 102 K CA 1.624 58.107 56.287 0.326 0.000 0.935 102 K CB -0.419 32.308 32.500 0.378 0.000 0.715 102 K HN 0.655 nan 8.250 nan 0.000 0.439 103 Y N 1.872 122.335 120.300 0.273 0.000 2.145 103 Y HA -0.210 4.342 4.550 0.002 0.000 0.286 103 Y C 1.899 177.791 175.900 -0.014 0.000 1.145 103 Y CA 1.415 59.544 58.100 0.050 0.000 1.148 103 Y CB -0.194 38.331 38.460 0.108 0.000 0.981 103 Y HN -0.080 nan 8.280 nan 0.000 0.507 104 I N -0.689 120.025 120.570 0.241 0.000 2.208 104 I HA -0.344 3.828 4.170 0.004 0.000 0.245 104 I C 2.806 179.010 176.117 0.145 0.000 1.097 104 I CA 1.690 63.119 61.300 0.214 0.000 1.363 104 I CB -0.671 37.522 38.000 0.322 0.000 1.051 104 I HN 0.274 nan 8.210 nan 0.000 0.413 105 S N 0.944 116.715 115.700 0.119 0.000 2.356 105 S HA -0.208 4.264 4.470 0.004 0.000 0.223 105 S C 2.015 176.619 174.600 0.008 0.000 1.032 105 S CA 1.560 59.816 58.200 0.093 0.000 1.005 105 S CB -0.367 62.895 63.200 0.103 0.000 0.867 105 S HN 0.341 nan 8.310 nan 0.000 0.449 106 L N 1.993 123.153 121.223 -0.104 0.000 1.970 106 L HA -0.064 4.279 4.340 0.004 0.000 0.212 106 L C 2.094 178.834 176.870 -0.218 0.000 1.071 106 L CA 1.874 56.581 54.840 -0.221 0.000 0.751 106 L CB -0.767 40.978 42.059 -0.525 0.000 0.889 106 L HN 0.304 nan 8.230 nan 0.000 0.432 107 I N -0.829 119.512 120.570 -0.383 0.000 2.194 107 I HA -0.330 3.842 4.170 0.004 0.000 0.246 107 I C 2.347 178.211 176.117 -0.421 0.000 1.093 107 I CA 1.874 62.901 61.300 -0.455 0.000 1.355 107 I CB -1.435 36.060 38.000 -0.842 0.000 1.046 107 I HN 0.355 nan 8.210 nan 0.000 0.413 108 Y N -0.196 120.046 120.300 -0.097 0.000 2.478 108 Y HA 0.060 4.612 4.550 0.004 0.000 0.261 108 Y C 2.457 178.336 175.900 -0.034 0.000 1.127 108 Y CA 0.486 58.548 58.100 -0.062 0.000 1.288 108 Y CB -0.277 38.150 38.460 -0.054 0.000 1.084 108 Y HN 0.030 nan 8.280 nan 0.000 0.530 109 T N -0.350 114.261 114.554 0.095 0.000 3.044 109 T HA 0.037 4.389 4.350 0.004 0.000 0.237 109 T C 0.391 175.113 174.700 0.036 0.000 1.001 109 T CA 0.768 62.907 62.100 0.064 0.000 1.160 109 T CB -0.140 68.763 68.868 0.057 0.000 0.889 109 T HN 0.484 nan 8.240 nan 0.000 0.442 110 N N -0.142 118.566 118.700 0.014 0.000 2.732 110 N HA 0.203 4.945 4.740 0.004 0.000 0.230 110 N C 0.138 175.632 175.510 -0.028 0.000 1.487 110 N CA -0.408 52.645 53.050 0.006 0.000 0.765 110 N CB -0.147 38.340 38.487 0.002 0.000 1.384 110 N HN 0.069 nan 8.380 nan 0.000 0.530 111 Y N 1.475 121.704 120.300 -0.117 0.000 2.089 111 Y HA -0.196 4.363 4.550 0.016 0.000 0.282 111 Y C 1.857 177.698 175.900 -0.099 0.000 1.139 111 Y CA 1.963 59.971 58.100 -0.154 0.000 1.123 111 Y CB 0.170 38.517 38.460 -0.189 0.000 0.980 111 Y HN 0.352 nan 8.280 nan 0.000 0.493 112 E N 0.385 120.633 120.200 0.081 0.000 2.033 112 E HA -0.236 4.117 4.350 0.004 0.000 0.199 112 E C 2.349 178.910 176.600 -0.064 0.000 1.011 112 E CA 1.793 58.208 56.400 0.025 0.000 0.815 112 E CB -0.774 28.968 29.700 0.070 0.000 0.755 112 E HN 0.565 nan 8.360 nan 0.000 0.451 113 A N 0.118 122.913 122.820 -0.041 0.000 1.898 113 A HA 0.012 4.335 4.320 0.004 0.000 0.216 113 A C 2.351 179.901 177.584 -0.056 0.000 1.181 113 A CA 1.650 53.665 52.037 -0.037 0.000 0.620 113 A CB -0.887 18.105 19.000 -0.014 0.000 0.819 113 A HN 0.338 nan 8.150 nan 0.000 0.442 114 G N -0.963 107.790 108.800 -0.080 0.000 2.880 114 G HA2 -0.019 3.943 3.960 0.004 0.000 0.209 114 G HA3 -0.019 3.943 3.960 0.004 0.000 0.209 114 G C 1.377 176.223 174.900 -0.091 0.000 1.157 114 G CA 0.735 45.799 45.100 -0.061 0.000 0.779 114 G HN 0.549 nan 8.290 nan 0.000 0.539 115 K N 0.773 121.031 120.400 -0.237 0.000 2.074 115 K HA -0.171 4.152 4.320 0.004 0.000 0.209 115 K C 1.713 178.269 176.600 -0.074 0.000 1.048 115 K CA 1.786 57.899 56.287 -0.290 0.000 0.926 115 K CB -0.055 32.115 32.500 -0.551 0.000 0.713 115 K HN 0.130 nan 8.250 nan 0.000 0.444 116 D N 0.927 121.295 120.400 -0.053 0.000 2.084 116 D HA -0.148 4.494 4.640 0.004 0.000 0.194 116 D C 1.653 177.975 176.300 0.037 0.000 0.990 116 D CA 1.183 55.183 54.000 -0.001 0.000 0.826 116 D CB -0.437 40.358 40.800 -0.009 0.000 0.971 116 D HN 0.257 nan 8.370 nan 0.000 0.453 117 D N -0.376 120.047 120.400 0.038 0.000 2.144 117 D HA -0.162 4.480 4.640 0.004 0.000 0.199 117 D C 1.925 178.271 176.300 0.077 0.000 0.984 117 D CA 0.584 54.612 54.000 0.047 0.000 0.834 117 D CB -0.420 40.404 40.800 0.040 0.000 0.955 117 D HN 0.278 nan 8.370 nan 0.000 0.465 118 Y N 1.355 121.648 120.300 -0.012 0.000 2.114 118 Y HA -0.232 4.319 4.550 0.002 0.000 0.284 118 Y C 2.261 178.188 175.900 0.046 0.000 1.143 118 Y CA 1.256 59.367 58.100 0.017 0.000 1.135 118 Y CB -0.316 38.143 38.460 -0.002 0.000 0.980 118 Y HN -0.201 nan 8.280 nan 0.000 0.499 119 V N 0.700 120.765 119.914 0.251 0.000 2.490 119 V HA -0.317 3.805 4.120 0.004 0.000 0.250 119 V C 2.143 178.279 176.094 0.071 0.000 1.061 119 V CA 2.249 64.656 62.300 0.179 0.000 1.064 119 V CB -0.610 31.305 31.823 0.153 0.000 0.670 119 V HN 0.358 nan 8.190 nan 0.000 0.461 120 K N 0.539 120.965 120.400 0.043 0.000 2.057 120 K HA -0.073 4.250 4.320 0.004 0.000 0.207 120 K C 2.162 178.757 176.600 -0.007 0.000 1.049 120 K CA 1.505 57.804 56.287 0.020 0.000 0.931 120 K CB -0.352 32.157 32.500 0.015 0.000 0.714 120 K HN 0.479 nan 8.250 nan 0.000 0.440 121 A N 1.160 123.949 122.820 -0.052 0.000 2.169 121 A HA 0.014 4.337 4.320 0.004 0.000 0.212 121 A C 1.931 179.443 177.584 -0.120 0.000 1.153 121 A CA 0.374 52.357 52.037 -0.089 0.000 0.756 121 A CB -0.382 18.543 19.000 -0.125 0.000 0.813 121 A HN 0.178 nan 8.150 nan 0.000 0.471 122 L N -0.100 121.045 121.223 -0.130 0.000 1.997 122 L HA -0.183 4.160 4.340 0.004 0.000 0.216 122 L C -0.468 176.391 176.870 -0.018 0.000 1.074 122 L CA 2.219 56.995 54.840 -0.107 0.000 0.763 122 L CB -1.197 40.867 42.059 0.009 0.000 0.890 122 L HN 0.244 nan 8.230 nan 0.000 0.434 123 P HA -0.167 nan 4.420 nan 0.000 0.216 123 P C 1.421 178.816 177.300 0.158 0.000 1.153 123 P CA 1.811 65.063 63.100 0.254 0.000 0.858 123 P CB -0.245 31.585 31.700 0.218 0.000 0.789 124 G N -0.480 108.348 108.800 0.047 0.000 2.422 124 G HA2 -0.242 3.721 3.960 0.004 0.000 0.218 124 G HA3 -0.242 3.721 3.960 0.004 0.000 0.218 124 G C 1.525 176.390 174.900 -0.058 0.000 1.146 124 G CA 0.557 45.658 45.100 0.000 0.000 0.769 124 G HN 0.234 nan 8.290 nan 0.000 0.547 125 Q N -0.059 119.690 119.800 -0.085 0.000 2.172 125 Q HA 0.148 4.490 4.340 0.004 0.000 0.200 125 Q C 2.633 178.567 176.000 -0.111 0.000 0.964 125 Q CA 0.541 56.282 55.803 -0.104 0.000 0.855 125 Q CB -0.177 28.493 28.738 -0.114 0.000 0.918 125 Q HN 0.501 nan 8.270 nan 0.000 0.444 126 L N 0.065 121.184 121.223 -0.173 0.000 2.341 126 L HA -0.009 4.334 4.340 0.004 0.000 0.214 126 L C 2.370 178.986 176.870 -0.423 0.000 1.115 126 L CA 0.364 55.027 54.840 -0.294 0.000 0.820 126 L CB -0.201 41.462 42.059 -0.659 0.000 0.944 126 L HN 0.114 nan 8.230 nan 0.000 0.452 127 K N 0.686 120.919 120.400 -0.278 0.000 2.074 127 K HA -0.185 4.137 4.320 0.004 0.000 0.209 127 K C -0.427 176.058 176.600 -0.192 0.000 1.048 127 K CA 1.657 57.882 56.287 -0.105 0.000 0.926 127 K CB -0.748 31.781 32.500 0.049 0.000 0.713 127 K HN 0.177 nan 8.250 nan 0.000 0.444 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 0.757 177.762 177.300 -0.491 0.000 1.150 128 P CA 1.342 64.163 63.100 -0.465 0.000 0.843 128 P CB -0.003 31.277 31.700 -0.701 0.000 0.787 129 F N -0.538 119.297 119.950 -0.192 0.000 2.259 129 F HA -0.068 4.459 4.527 0.001 0.000 0.298 129 F C 2.414 178.081 175.800 -0.221 0.000 1.088 129 F CA 0.985 58.852 58.000 -0.222 0.000 1.358 129 F CB -1.233 37.608 39.000 -0.265 0.000 1.040 129 F HN -0.056 nan 8.300 nan 0.000 0.505 130 E N 0.364 120.528 120.200 -0.061 0.000 2.106 130 E HA -0.141 4.211 4.350 0.004 0.000 0.192 130 E C 2.032 178.621 176.600 -0.019 0.000 0.984 130 E CA 1.963 58.354 56.400 -0.015 0.000 0.806 130 E CB -0.453 29.321 29.700 0.123 0.000 0.750 130 E HN 0.234 nan 8.360 nan 0.000 0.458 131 T N 0.839 115.365 114.554 -0.047 0.000 2.708 131 T HA -0.098 4.254 4.350 0.004 0.000 0.266 131 T C 1.839 176.502 174.700 -0.061 0.000 1.037 131 T CA 1.330 63.399 62.100 -0.051 0.000 1.146 131 T CB -0.304 68.518 68.868 -0.076 0.000 0.865 131 T HN 0.117 nan 8.240 nan 0.000 0.435 132 L N 0.249 121.423 121.223 -0.083 0.000 2.042 132 L HA -0.109 4.233 4.340 0.004 0.000 0.210 132 L C 2.468 179.299 176.870 -0.064 0.000 1.076 132 L CA 0.819 55.618 54.840 -0.068 0.000 0.749 132 L CB -0.551 41.473 42.059 -0.059 0.000 0.893 132 L HN 0.200 nan 8.230 nan 0.000 0.432 133 L N -0.078 121.094 121.223 -0.085 0.000 2.017 133 L HA -0.213 4.129 4.340 0.004 0.000 0.208 133 L C 2.930 179.768 176.870 -0.054 0.000 1.073 133 L CA 2.218 56.998 54.840 -0.099 0.000 0.745 133 L CB -0.827 41.142 42.059 -0.150 0.000 0.894 133 L HN 0.423 nan 8.230 nan 0.000 0.432 134 S N -1.548 114.130 115.700 -0.037 0.000 2.399 134 S HA -0.252 4.221 4.470 0.004 0.000 0.231 134 S C 1.738 176.325 174.600 -0.021 0.000 1.022 134 S CA 1.152 59.339 58.200 -0.021 0.000 0.983 134 S CB -0.571 62.623 63.200 -0.011 0.000 0.803 134 S HN 0.632 nan 8.310 nan 0.000 0.480 135 Q N 0.941 120.726 119.800 -0.026 0.000 2.444 135 Q HA 0.238 4.580 4.340 0.004 0.000 0.206 135 Q C -0.027 175.963 176.000 -0.017 0.000 0.948 135 Q CA 0.127 55.917 55.803 -0.021 0.000 0.946 135 Q CB -0.092 28.631 28.738 -0.025 0.000 1.027 135 Q HN 0.534 nan 8.270 nan 0.000 0.513 136 N N 0.837 119.526 118.700 -0.018 0.000 2.706 136 N HA 0.066 4.808 4.740 0.004 0.000 0.240 136 N C -1.170 174.336 175.510 -0.008 0.000 1.039 136 N CA -0.136 52.909 53.050 -0.008 0.000 0.888 136 N CB 0.313 38.797 38.487 -0.004 0.000 1.128 136 N HN -0.012 nan 8.380 nan 0.000 0.512 137 Q N 2.038 121.836 119.800 -0.005 0.000 2.434 137 Q HA -0.200 4.143 4.340 0.004 0.000 0.299 137 Q C 0.681 176.673 176.000 -0.014 0.000 1.286 137 Q CA 0.856 56.655 55.803 -0.007 0.000 0.872 137 Q CB -1.784 26.951 28.738 -0.004 0.000 1.193 137 Q HN 0.953 nan 8.270 nan 0.000 0.466 138 G N -1.339 107.453 108.800 -0.014 0.000 2.258 138 G HA2 -0.143 3.819 3.960 0.004 0.000 0.274 138 G HA3 -0.143 3.819 3.960 0.004 0.000 0.274 138 G C 0.751 175.640 174.900 -0.018 0.000 1.021 138 G CA 0.710 45.801 45.100 -0.014 0.000 0.798 138 G HN 1.650 nan 8.290 nan 0.000 0.507 139 G N -1.053 107.733 108.800 -0.025 0.000 2.198 139 G HA2 -0.319 3.643 3.960 0.004 0.000 0.260 139 G HA3 -0.319 3.643 3.960 0.004 0.000 0.260 139 G C 1.130 176.014 174.900 -0.027 0.000 1.025 139 G CA 1.320 46.402 45.100 -0.030 0.000 0.769 139 G HN 0.800 nan 8.290 nan 0.000 0.507 140 K N -0.466 119.908 120.400 -0.044 0.000 2.314 140 K HA 0.055 4.378 4.320 0.004 0.000 0.198 140 K C 2.221 178.733 176.600 -0.147 0.000 1.045 140 K CA 1.607 57.852 56.287 -0.069 0.000 0.988 140 K CB 0.071 32.538 32.500 -0.055 0.000 0.783 140 K HN 0.691 nan 8.250 nan 0.000 0.484 141 T N -1.561 112.891 114.554 -0.170 0.000 2.090 141 T HA 0.312 4.665 4.350 0.004 0.000 0.179 141 T C 0.627 174.998 174.700 -0.549 0.000 0.687 141 T CA -0.394 61.466 62.100 -0.401 0.000 1.523 141 T CB -0.255 68.511 68.868 -0.170 0.000 3.135 141 T HN -0.128 nan 8.240 nan 0.000 0.403 142 F N -0.641 119.348 119.950 0.064 0.000 2.611 142 F HA 0.635 5.164 4.527 0.003 0.000 0.374 142 F C 1.423 177.255 175.800 0.053 0.000 1.110 142 F CA -1.362 56.709 58.000 0.118 0.000 1.090 142 F CB 0.449 39.462 39.000 0.021 0.000 1.388 142 F HN 0.190 nan 8.300 nan 0.000 0.501 143 I N 0.363 121.074 120.570 0.236 0.000 2.286 143 I HA -0.021 4.151 4.170 0.004 0.000 0.248 143 I C 0.021 176.144 176.117 0.010 0.000 1.115 143 I CA 1.360 62.656 61.300 -0.007 0.000 1.392 143 I CB 0.027 37.981 38.000 -0.076 0.000 1.065 143 I HN 0.093 nan 8.210 nan 0.000 0.418 144 V N 0.797 120.737 119.914 0.044 0.000 2.623 144 V HA 0.712 4.834 4.120 0.004 0.000 0.304 144 V C 0.281 176.407 176.094 0.054 0.000 1.054 144 V CA -0.329 61.983 62.300 0.020 0.000 0.882 144 V CB 0.600 32.408 31.823 -0.026 0.000 1.002 144 V HN 0.600 nan 8.190 nan 0.000 0.424 145 G N 4.749 113.584 108.800 0.058 0.000 2.645 145 G HA2 -0.172 3.791 3.960 0.004 0.000 0.239 145 G HA3 -0.172 3.791 3.960 0.004 0.000 0.239 145 G C 0.025 175.012 174.900 0.144 0.000 1.331 145 G CA 0.394 45.537 45.100 0.072 0.000 0.890 145 G HN 1.116 nan 8.290 nan 0.000 0.572 146 D N -0.112 120.375 120.400 0.145 0.000 2.479 146 D HA 0.211 4.853 4.640 0.004 0.000 0.218 146 D C 0.837 177.311 176.300 0.290 0.000 1.177 146 D CA 0.805 54.947 54.000 0.237 0.000 0.830 146 D CB -0.022 40.858 40.800 0.133 0.000 1.014 146 D HN 1.035 nan 8.370 nan 0.000 0.503 147 Q N -0.440 119.401 119.800 0.069 0.000 2.397 147 Q HA 0.475 4.817 4.340 0.004 0.000 0.275 147 Q C -0.663 174.869 176.000 -0.779 0.000 1.090 147 Q CA -1.101 54.545 55.803 -0.262 0.000 0.809 147 Q CB 2.164 30.823 28.738 -0.133 0.000 1.362 147 Q HN 0.078 nan 8.270 nan 0.000 0.431 148 I N 2.223 122.016 120.570 -1.294 0.000 2.754 148 I HA 0.155 4.327 4.170 0.004 0.000 0.285 148 I C -0.332 175.487 176.117 -0.498 0.000 1.166 148 I CA 0.372 60.945 61.300 -1.211 0.000 1.417 148 I CB 0.831 38.210 38.000 -1.034 0.000 1.382 148 I HN 0.959 nan 8.210 nan 0.000 0.588 149 S N 4.967 120.435 115.700 -0.387 0.000 2.667 149 S HA 0.353 4.825 4.470 0.004 0.000 0.292 149 S C 0.531 175.023 174.600 -0.180 0.000 1.126 149 S CA -0.693 57.356 58.200 -0.252 0.000 0.881 149 S CB 1.175 64.170 63.200 -0.341 0.000 1.132 149 S HN 0.640 nan 8.310 nan 0.000 0.492 150 F N 0.142 120.033 119.950 -0.097 0.000 2.269 150 F HA 0.219 4.748 4.527 0.004 0.000 0.301 150 F C 2.189 177.970 175.800 -0.032 0.000 1.082 150 F CA 0.728 58.717 58.000 -0.019 0.000 1.360 150 F CB -1.083 37.803 39.000 -0.190 0.000 1.041 150 F HN 0.641 nan 8.300 nan 0.000 0.512 151 A N 0.744 123.102 122.820 -0.770 0.000 1.972 151 A HA -0.161 4.161 4.320 0.004 0.000 0.219 151 A C 2.037 179.501 177.584 -0.200 0.000 1.169 151 A CA 1.753 53.505 52.037 -0.475 0.000 0.635 151 A CB -0.964 17.693 19.000 -0.571 0.000 0.810 151 A HN 0.477 nan 8.150 nan 0.000 0.446 152 D N -1.049 119.225 120.400 -0.210 0.000 2.097 152 D HA -0.170 4.472 4.640 0.004 0.000 0.195 152 D C 1.665 177.863 176.300 -0.169 0.000 0.989 152 D CA 1.566 55.484 54.000 -0.137 0.000 0.827 152 D CB -0.284 40.353 40.800 -0.271 0.000 0.966 152 D HN 0.623 nan 8.370 nan 0.000 0.456 153 Y N 1.007 121.275 120.300 -0.054 0.000 2.242 153 Y HA -0.134 4.418 4.550 0.004 0.000 0.291 153 Y C 2.285 178.159 175.900 -0.044 0.000 1.137 153 Y CA 0.775 58.841 58.100 -0.057 0.000 1.181 153 Y CB -0.556 37.855 38.460 -0.081 0.000 0.989 153 Y HN -0.055 nan 8.280 nan 0.000 0.527 154 N N 0.488 119.251 118.700 0.105 0.000 2.142 154 N HA -0.147 4.596 4.740 0.004 0.000 0.186 154 N C 1.798 177.291 175.510 -0.028 0.000 1.023 154 N CA 0.945 54.018 53.050 0.039 0.000 0.852 154 N CB -0.449 38.064 38.487 0.043 0.000 0.998 154 N HN 0.304 nan 8.380 nan 0.000 0.424 155 L N 0.330 121.510 121.223 -0.072 0.000 2.056 155 L HA 0.002 4.344 4.340 0.004 0.000 0.207 155 L C 2.099 178.937 176.870 -0.052 0.000 1.078 155 L CA 1.237 55.983 54.840 -0.157 0.000 0.749 155 L CB -1.008 40.933 42.059 -0.196 0.000 0.901 155 L HN 0.230 nan 8.230 nan 0.000 0.433 156 L N -0.059 121.179 121.223 0.024 0.000 2.012 156 L HA -0.254 4.089 4.340 0.004 0.000 0.210 156 L C 2.197 179.082 176.870 0.026 0.000 1.073 156 L CA 2.389 57.240 54.840 0.019 0.000 0.748 156 L CB -1.017 41.016 42.059 -0.043 0.000 0.891 156 L HN 0.531 nan 8.230 nan 0.000 0.431 157 D N -1.046 119.378 120.400 0.040 0.000 2.104 157 D HA -0.262 4.380 4.640 0.004 0.000 0.194 157 D C 2.182 178.488 176.300 0.011 0.000 0.994 157 D CA 1.657 55.690 54.000 0.054 0.000 0.830 157 D CB -0.231 40.608 40.800 0.064 0.000 0.959 157 D HN 0.306 nan 8.370 nan 0.000 0.452 158 L N 0.085 121.293 121.223 -0.025 0.000 2.042 158 L HA -0.120 4.222 4.340 0.004 0.000 0.210 158 L C 2.210 179.122 176.870 0.070 0.000 1.076 158 L CA 1.527 56.353 54.840 -0.023 0.000 0.749 158 L CB -0.428 41.571 42.059 -0.101 0.000 0.893 158 L HN 0.215 nan 8.230 nan 0.000 0.432 159 L N -1.532 119.692 121.223 0.003 0.000 2.027 159 L HA -0.224 4.118 4.340 0.004 0.000 0.206 159 L C 2.510 179.434 176.870 0.090 0.000 1.074 159 L CA 1.220 56.081 54.840 0.035 0.000 0.745 159 L CB -0.632 41.435 42.059 0.015 0.000 0.898 159 L HN 0.286 nan 8.230 nan 0.000 0.433 160 L N 0.299 121.563 121.223 0.068 0.000 2.042 160 L HA -0.232 4.110 4.340 0.004 0.000 0.210 160 L C 2.576 179.488 176.870 0.069 0.000 1.076 160 L CA 1.512 56.400 54.840 0.079 0.000 0.749 160 L CB -0.538 41.578 42.059 0.096 0.000 0.893 160 L HN 0.374 nan 8.230 nan 0.000 0.432 161 I N -3.676 116.903 120.570 0.014 0.000 2.546 161 I HA -0.210 3.962 4.170 0.004 0.000 0.255 161 I C 2.107 178.176 176.117 -0.079 0.000 1.163 161 I CA 1.367 62.620 61.300 -0.078 0.000 1.457 161 I CB -0.596 37.230 38.000 -0.290 0.000 1.092 161 I HN 0.184 nan 8.210 nan 0.000 0.434 162 H N 1.148 120.215 119.070 -0.004 0.000 2.470 162 H HA 0.053 4.610 4.556 0.000 0.000 0.289 162 H C 2.101 177.495 175.328 0.111 0.000 1.033 162 H CA 1.024 57.129 56.048 0.095 0.000 1.331 162 H CB 0.131 29.948 29.762 0.091 0.000 1.414 162 H HN 0.317 nan 8.280 nan 0.000 0.545 163 E N 0.229 120.536 120.200 0.177 0.000 2.110 163 E HA -0.113 4.239 4.350 0.004 0.000 0.193 163 E C 2.240 178.908 176.600 0.114 0.000 0.988 163 E CA 0.762 57.244 56.400 0.136 0.000 0.804 163 E CB 0.007 29.771 29.700 0.106 0.000 0.745 163 E HN 0.296 nan 8.360 nan 0.000 0.458 164 V N 1.213 121.186 119.914 0.099 0.000 2.379 164 V HA -0.209 3.914 4.120 0.004 0.000 0.245 164 V C 2.437 178.591 176.094 0.100 0.000 1.044 164 V CA 1.139 63.489 62.300 0.084 0.000 1.036 164 V CB -0.416 31.446 31.823 0.065 0.000 0.664 164 V HN 0.161 nan 8.190 nan 0.000 0.453 165 L N 0.608 121.905 121.223 0.122 0.000 2.027 165 L HA 0.145 4.487 4.340 0.004 0.000 0.206 165 L C 1.313 178.268 176.870 0.142 0.000 1.074 165 L CA 2.157 57.082 54.840 0.141 0.000 0.745 165 L CB -0.365 41.785 42.059 0.152 0.000 0.898 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 A N -0.427 122.493 122.820 0.167 0.000 2.893 166 A HA 0.592 4.914 4.320 0.004 0.000 0.333 166 A C -2.518 175.148 177.584 0.136 0.000 1.152 166 A CA -1.265 50.865 52.037 0.155 0.000 0.782 166 A CB -0.261 18.858 19.000 0.200 0.000 1.108 166 A HN 0.095 nan 8.150 nan 0.000 0.469 167 P HA 0.203 nan 4.420 nan 0.000 0.260 167 P C 1.233 178.586 177.300 0.089 0.000 1.172 167 P CA 2.350 65.505 63.100 0.090 0.000 0.760 167 P CB 0.678 32.420 31.700 0.071 0.000 0.773 168 G N 2.633 111.488 108.800 0.091 0.000 2.176 168 G HA2 -0.379 3.583 3.960 0.004 0.000 0.253 168 G HA3 -0.379 3.583 3.960 0.004 0.000 0.253 168 G C 1.209 176.175 174.900 0.110 0.000 0.979 168 G CA 0.193 45.344 45.100 0.086 0.000 0.641 168 G HN 0.696 nan 8.290 nan 0.000 0.530 169 C N -0.881 118.503 119.300 0.140 0.000 2.409 169 C HA 0.289 4.752 4.460 0.004 0.000 0.284 169 C C 2.320 177.462 174.990 0.254 0.000 1.354 169 C CA 1.216 60.343 59.018 0.183 0.000 1.787 169 C CB -1.004 26.854 27.740 0.197 0.000 1.900 169 C HN 0.310 nan 8.230 nan 0.000 0.520 170 L N 1.172 122.526 121.223 0.219 0.000 2.591 170 L HA 0.157 4.499 4.340 0.004 0.000 0.228 170 L C 1.902 178.905 176.870 0.221 0.000 1.133 170 L CA 1.164 56.172 54.840 0.281 0.000 0.880 170 L CB -0.850 41.319 42.059 0.183 0.000 1.033 170 L HN 0.241 nan 8.230 nan 0.000 0.450 171 D N 0.359 120.834 120.400 0.125 0.000 2.149 171 D HA -0.141 4.502 4.640 0.004 0.000 0.198 171 D C 2.084 178.366 176.300 -0.029 0.000 0.990 171 D CA 1.451 55.479 54.000 0.047 0.000 0.839 171 D CB 0.165 40.981 40.800 0.026 0.000 0.948 171 D HN 0.312 nan 8.370 nan 0.000 0.460 172 A N -0.488 122.253 122.820 -0.132 0.000 2.235 172 A HA 0.029 4.351 4.320 0.004 0.000 0.208 172 A C 0.178 177.362 177.584 -0.667 0.000 1.172 172 A CA 0.127 51.907 52.037 -0.428 0.000 0.786 172 A CB -0.328 18.302 19.000 -0.616 0.000 0.804 172 A HN 0.071 nan 8.150 nan 0.000 0.479 173 F N 0.018 119.975 119.950 0.011 0.000 2.451 173 F HA 0.319 4.845 4.527 -0.003 0.000 0.367 173 F C -1.583 174.224 175.800 0.012 0.000 1.100 173 F CA -2.355 55.650 58.000 0.009 0.000 1.171 173 F CB 1.369 40.376 39.000 0.013 0.000 1.405 173 F HN 0.000 nan 8.300 nan 0.000 0.482 174 P HA -0.220 nan 4.420 nan 0.000 0.216 174 P C 1.685 179.038 177.300 0.087 0.000 1.153 174 P CA 1.341 64.485 63.100 0.073 0.000 0.858 174 P CB 0.618 32.337 31.700 0.032 0.000 0.789 175 L N -1.016 120.263 121.223 0.093 0.000 2.027 175 L HA -0.074 4.269 4.340 0.004 0.000 0.206 175 L C 2.874 179.796 176.870 0.086 0.000 1.074 175 L CA 1.488 56.368 54.840 0.067 0.000 0.745 175 L CB -1.875 40.204 42.059 0.033 0.000 0.898 175 L HN -0.102 nan 8.230 nan 0.000 0.433 176 L N -1.518 119.765 121.223 0.100 0.000 2.046 176 L HA -0.210 4.132 4.340 0.004 0.000 0.208 176 L C 2.516 179.485 176.870 0.165 0.000 1.077 176 L CA 1.051 55.947 54.840 0.093 0.000 0.747 176 L CB -0.531 41.548 42.059 0.033 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N 0.006 115.794 115.700 0.147 0.000 2.356 177 S HA -0.194 4.278 4.470 0.004 0.000 0.223 177 S C 2.189 176.845 174.600 0.094 0.000 1.032 177 S CA 1.312 59.582 58.200 0.117 0.000 1.005 177 S CB -0.355 62.906 63.200 0.101 0.000 0.867 177 S HN 0.508 nan 8.310 nan 0.000 0.449 178 A N 0.475 123.348 122.820 0.088 0.000 1.933 178 A HA -0.113 4.209 4.320 0.004 0.000 0.218 178 A C 1.952 179.576 177.584 0.066 0.000 1.175 178 A CA 1.585 53.656 52.037 0.058 0.000 0.628 178 A CB -0.943 18.083 19.000 0.043 0.000 0.814 178 A HN 0.593 nan 8.150 nan 0.000 0.444 179 Y N 0.674 120.950 120.300 -0.040 0.000 2.128 179 Y HA -0.206 4.346 4.550 0.004 0.000 0.284 179 Y C 2.321 178.187 175.900 -0.056 0.000 1.154 179 Y CA 2.084 60.144 58.100 -0.066 0.000 1.149 179 Y CB -0.451 37.974 38.460 -0.059 0.000 0.976 179 Y HN 0.061 nan 8.280 nan 0.000 0.505 180 V N 0.262 120.195 119.914 0.032 0.000 2.295 180 V HA -0.288 3.834 4.120 0.004 0.000 0.246 180 V C 2.633 178.672 176.094 -0.093 0.000 1.049 180 V CA 2.040 64.299 62.300 -0.069 0.000 1.024 180 V CB -1.601 30.244 31.823 0.038 0.000 0.648 180 V HN 0.648 nan 8.190 nan 0.000 0.447 181 G N -0.703 108.073 108.800 -0.040 0.000 2.418 181 G HA2 -0.296 3.667 3.960 0.004 0.000 0.217 181 G HA3 -0.296 3.667 3.960 0.004 0.000 0.217 181 G C 1.739 176.595 174.900 -0.072 0.000 1.158 181 G CA 0.958 46.034 45.100 -0.039 0.000 0.771 181 G HN 0.422 nan 8.290 nan 0.000 0.545 182 R N -0.182 120.255 120.500 -0.105 0.000 2.066 182 R HA 0.106 4.449 4.340 0.004 0.000 0.232 182 R C 2.559 178.762 176.300 -0.162 0.000 1.131 182 R CA 0.931 56.952 56.100 -0.131 0.000 0.955 182 R CB -0.322 29.882 30.300 -0.160 0.000 0.851 182 R HN 0.370 nan 8.270 nan 0.000 0.432 183 L N 0.048 121.117 121.223 -0.256 0.000 2.093 183 L HA -0.081 4.261 4.340 0.004 0.000 0.208 183 L C 2.293 179.088 176.870 -0.125 0.000 1.085 183 L CA 1.011 55.710 54.840 -0.234 0.000 0.755 183 L CB -0.273 41.534 42.059 -0.420 0.000 0.904 183 L HN 0.205 nan 8.230 nan 0.000 0.435 184 S N 0.083 115.716 115.700 -0.111 0.000 2.474 184 S HA -0.067 4.405 4.470 0.004 0.000 0.235 184 S C 1.919 176.498 174.600 -0.034 0.000 0.997 184 S CA 1.005 59.170 58.200 -0.059 0.000 0.949 184 S CB -0.068 63.103 63.200 -0.047 0.000 0.766 184 S HN 0.478 nan 8.310 nan 0.000 0.517 185 A N 1.276 124.073 122.820 -0.039 0.000 2.218 185 A HA 0.146 4.468 4.320 0.004 0.000 0.209 185 A C 0.801 178.382 177.584 -0.006 0.000 1.168 185 A CA -0.219 51.806 52.037 -0.021 0.000 0.804 185 A CB -0.058 18.926 19.000 -0.026 0.000 0.834 185 A HN 0.365 nan 8.150 nan 0.000 0.482 186 R N 0.504 121.003 120.500 -0.001 0.000 2.538 186 R HA 0.103 4.446 4.340 0.004 0.000 0.282 186 R C -1.875 174.446 176.300 0.035 0.000 1.009 186 R CA -1.159 54.956 56.100 0.025 0.000 1.063 186 R CB -0.175 30.152 30.300 0.045 0.000 0.945 186 R HN 0.114 nan 8.270 nan 0.000 0.414 187 P HA -0.279 nan 4.420 nan 0.000 0.214 187 P C 0.620 177.951 177.300 0.053 0.000 1.164 187 P CA 1.650 64.774 63.100 0.039 0.000 0.942 187 P CB 0.151 31.873 31.700 0.036 0.000 0.791 188 K N -1.396 119.041 120.400 0.061 0.000 2.097 188 K HA -0.133 4.189 4.320 0.004 0.000 0.206 188 K C 2.049 178.713 176.600 0.107 0.000 1.049 188 K CA 1.029 57.362 56.287 0.078 0.000 0.933 188 K CB -0.848 31.691 32.500 0.064 0.000 0.717 188 K HN 0.034 nan 8.250 nan 0.000 0.442 189 L N 1.957 123.237 121.223 0.095 0.000 2.056 189 L HA -0.131 4.212 4.340 0.004 0.000 0.207 189 L C 2.224 179.154 176.870 0.101 0.000 1.078 189 L CA 1.747 56.657 54.840 0.117 0.000 0.749 189 L CB -0.369 41.751 42.059 0.102 0.000 0.901 189 L HN 0.027 nan 8.230 nan 0.000 0.433 190 K N -0.739 119.695 120.400 0.058 0.000 2.026 190 K HA -0.186 4.137 4.320 0.004 0.000 0.208 190 K C 1.997 178.617 176.600 0.034 0.000 1.048 190 K CA 1.431 57.734 56.287 0.027 0.000 0.929 190 K CB -0.227 32.285 32.500 0.019 0.000 0.713 190 K HN 0.402 nan 8.250 nan 0.000 0.439 191 A N 0.826 123.686 122.820 0.066 0.000 1.883 191 A HA -0.191 4.131 4.320 0.004 0.000 0.217 191 A C 2.028 179.668 177.584 0.093 0.000 1.186 191 A CA 1.553 53.633 52.037 0.072 0.000 0.624 191 A CB -0.897 18.155 19.000 0.086 0.000 0.822 191 A HN 0.535 nan 8.150 nan 0.000 0.444 192 F N 0.626 120.571 119.950 -0.008 0.000 2.102 192 F HA -0.119 4.410 4.527 0.003 0.000 0.298 192 F C 1.860 177.607 175.800 -0.089 0.000 1.105 192 F CA 1.682 59.680 58.000 -0.004 0.000 1.239 192 F CB -0.299 38.713 39.000 0.020 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N -0.260 120.807 121.223 -0.260 0.000 2.265 193 L HA -0.141 4.202 4.340 0.004 0.000 0.215 193 L C 2.422 179.153 176.870 -0.231 0.000 1.117 193 L CA 0.973 55.485 54.840 -0.546 0.000 0.782 193 L CB -0.933 40.910 42.059 -0.359 0.000 0.914 193 L HN 0.282 nan 8.230 nan 0.000 0.441 194 A N -0.734 122.017 122.820 -0.115 0.000 2.195 194 A HA 0.069 4.392 4.320 0.004 0.000 0.210 194 A C 1.333 178.899 177.584 -0.029 0.000 1.165 194 A CA 0.303 52.319 52.037 -0.035 0.000 0.806 194 A CB -0.119 18.873 19.000 -0.014 0.000 0.847 194 A HN 0.390 nan 8.150 nan 0.000 0.482 195 S N -0.191 115.464 115.700 -0.075 0.000 2.585 195 S HA 0.312 4.784 4.470 0.004 0.000 0.273 195 S C -1.722 172.856 174.600 -0.038 0.000 1.339 195 S CA -0.749 57.419 58.200 -0.054 0.000 1.028 195 S CB 0.857 64.019 63.200 -0.064 0.000 0.906 195 S HN 0.040 nan 8.310 nan 0.000 0.528 196 P HA -0.112 nan 4.420 nan 0.000 0.216 196 P C 1.411 178.703 177.300 -0.013 0.000 1.150 196 P CA 1.250 64.344 63.100 -0.010 0.000 0.837 196 P CB 0.015 31.712 31.700 -0.005 0.000 0.786 197 E N -1.839 118.355 120.200 -0.010 0.000 2.130 197 E HA -0.257 4.095 4.350 0.004 0.000 0.196 197 E C 1.725 178.333 176.600 0.014 0.000 0.998 197 E CA 1.177 57.591 56.400 0.023 0.000 0.806 197 E CB -0.314 29.424 29.700 0.064 0.000 0.738 197 E HN 0.281 nan 8.360 nan 0.000 0.459 198 Y N -0.603 119.548 120.300 -0.249 0.000 2.284 198 Y HA -0.001 4.551 4.550 0.003 0.000 0.293 198 Y C 2.046 177.866 175.900 -0.132 0.000 1.140 198 Y CA 0.804 58.741 58.100 -0.273 0.000 1.153 198 Y CB -0.192 37.884 38.460 -0.640 0.000 1.114 198 Y HN -0.156 nan 8.280 nan 0.000 0.521 199 V N 1.682 121.607 119.914 0.017 0.000 2.380 199 V HA -0.324 3.798 4.120 0.004 0.000 0.251 199 V C 1.161 177.203 176.094 -0.088 0.000 1.063 199 V CA 2.215 64.500 62.300 -0.026 0.000 1.055 199 V CB -0.691 31.158 31.823 0.042 0.000 0.657 199 V HN 0.477 nan 8.190 nan 0.000 0.455 200 N N -0.015 118.646 118.700 -0.065 0.000 2.370 200 N HA 0.138 4.881 4.740 0.004 0.000 0.198 200 N C -0.181 175.292 175.510 -0.061 0.000 1.156 200 N CA 0.155 53.174 53.050 -0.052 0.000 0.839 200 N CB 0.246 38.718 38.487 -0.025 0.000 0.989 200 N HN 0.287 nan 8.380 nan 0.000 0.468 201 L N 2.157 123.317 121.223 -0.105 0.000 2.317 201 L HA 0.458 4.801 4.340 0.004 0.000 0.281 201 L C -2.060 174.745 176.870 -0.108 0.000 1.024 201 L CA -2.260 52.530 54.840 -0.083 0.000 0.810 201 L CB 1.560 43.573 42.059 -0.077 0.000 1.240 201 L HN -0.062 nan 8.230 nan 0.000 0.427 202 P HA 0.178 nan 4.420 nan 0.000 0.275 202 P C 1.043 178.309 177.300 -0.056 0.000 1.228 202 P CA -0.175 62.884 63.100 -0.067 0.000 0.786 202 P CB 1.187 32.856 31.700 -0.053 0.000 0.927 203 I N 0.317 120.853 120.570 -0.056 0.000 2.179 203 I HA -0.150 4.022 4.170 0.004 0.000 0.242 203 I C 1.190 177.337 176.117 0.049 0.000 1.088 203 I CA 1.493 62.784 61.300 -0.014 0.000 1.357 203 I CB -0.321 37.683 38.000 0.007 0.000 1.051 203 I HN 0.396 nan 8.210 nan 0.000 0.409 204 N N -0.069 118.638 118.700 0.011 0.000 2.457 204 N HA 0.237 4.980 4.740 0.004 0.000 0.290 204 N C 0.631 176.153 175.510 0.019 0.000 1.232 204 N CA -0.044 53.028 53.050 0.036 0.000 0.852 204 N CB 1.417 39.816 38.487 -0.146 0.000 1.313 204 N HN 0.005 nan 8.380 nan 0.000 0.522 205 G N -0.039 108.834 108.800 0.123 0.000 2.572 205 G HA2 -0.171 3.791 3.960 0.004 0.000 0.216 205 G HA3 -0.171 3.791 3.960 0.004 0.000 0.216 205 G C 0.813 175.724 174.900 0.018 0.000 1.133 205 G CA 0.266 45.387 45.100 0.034 0.000 0.791 205 G HN 0.645 nan 8.290 nan 0.000 0.538 206 N N -0.261 118.443 118.700 0.006 0.000 2.235 206 N HA 0.199 4.941 4.740 0.004 0.000 0.209 206 N C 1.473 176.893 175.510 -0.151 0.000 1.122 206 N CA 0.387 53.399 53.050 -0.065 0.000 0.845 206 N CB -0.002 38.445 38.487 -0.066 0.000 1.004 206 N HN 0.318 nan 8.380 nan 0.000 0.499 207 G N 0.133 108.841 108.800 -0.154 0.000 2.184 207 G HA2 -0.334 3.629 3.960 0.004 0.000 0.264 207 G HA3 -0.334 3.629 3.960 0.004 0.000 0.264 207 G C -0.213 174.536 174.900 -0.252 0.000 0.975 207 G CA 0.510 45.510 45.100 -0.166 0.000 0.642 207 G HN 0.505 nan 8.290 nan 0.000 0.536 208 K N 0.660 120.841 120.400 -0.366 0.000 2.118 208 K HA 0.607 4.929 4.320 0.004 0.000 0.267 208 K C 0.541 176.880 176.600 -0.435 0.000 0.991 208 K CA -0.032 55.912 56.287 -0.572 0.000 0.916 208 K CB 0.960 32.954 32.500 -0.843 0.000 1.041 208 K HN 0.708 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.577 119.800 -0.372 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 209 Q CA 0.000 55.731 55.803 -0.119 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481