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 18gs_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 0.000 177.107 177.300 -0.321 0.000 1.155 2 P CA 0.000 62.914 63.100 -0.311 0.000 0.800 2 P CB 0.000 31.604 31.700 -0.161 0.000 0.726 3 Y N -0.330 119.944 120.300 -0.043 0.000 2.360 3 Y HA 0.664 5.217 4.550 0.006 0.000 0.337 3 Y C 0.299 176.105 175.900 -0.155 0.000 1.039 3 Y CA -0.184 57.807 58.100 -0.181 0.000 1.109 3 Y CB 2.133 40.611 38.460 0.031 0.000 1.201 3 Y HN 0.114 nan 8.280 nan 0.000 0.458 4 T N 2.862 117.266 114.554 -0.250 0.000 2.928 4 T HA 0.473 4.827 4.350 0.005 0.000 0.296 4 T C -1.066 173.536 174.700 -0.164 0.000 1.000 4 T CA -0.640 61.397 62.100 -0.105 0.000 0.989 4 T CB 1.219 70.022 68.868 -0.108 0.000 1.005 4 T HN 0.277 nan 8.240 nan 0.000 0.442 5 V N 3.954 123.943 119.914 0.126 0.000 2.370 5 V HA 0.453 4.576 4.120 0.005 0.000 0.283 5 V C -0.176 176.005 176.094 0.145 0.000 1.023 5 V CA -0.651 61.764 62.300 0.190 0.000 0.857 5 V CB 1.619 33.604 31.823 0.271 0.000 0.985 5 V HN 0.725 nan 8.190 nan 0.000 0.443 6 V N 6.475 126.452 119.914 0.105 0.000 2.334 6 V HA 0.562 4.685 4.120 0.005 0.000 0.281 6 V C -0.768 175.391 176.094 0.108 0.000 1.016 6 V CA -0.473 61.875 62.300 0.080 0.000 0.832 6 V CB 0.893 32.745 31.823 0.048 0.000 0.999 6 V HN 0.774 nan 8.190 nan 0.000 0.439 7 Y N 4.215 124.433 120.300 -0.138 0.000 2.689 7 Y HA 0.648 5.201 4.550 0.005 0.000 0.333 7 Y C -0.714 175.011 175.900 -0.293 0.000 1.208 7 Y CA -1.931 56.006 58.100 -0.273 0.000 1.055 7 Y CB 1.572 39.988 38.460 -0.073 0.000 1.304 7 Y HN 0.472 nan 8.280 nan 0.000 0.455 8 F N 3.667 123.252 119.950 -0.609 0.000 2.440 8 F HA 0.345 4.876 4.527 0.006 0.000 0.323 8 F C -1.647 173.991 175.800 -0.271 0.000 1.192 8 F CA -1.920 55.795 58.000 -0.475 0.000 1.252 8 F CB -0.019 38.589 39.000 -0.654 0.000 1.214 8 F HN 0.193 nan 8.300 nan 0.000 0.578 9 P HA 0.133 nan 4.420 nan 0.000 0.230 9 P C -0.918 176.411 177.300 0.048 0.000 1.791 9 P CA 0.314 63.451 63.100 0.063 0.000 1.020 9 P CB -0.157 31.572 31.700 0.049 0.000 1.977 10 V N -0.677 119.289 119.914 0.087 0.000 3.216 10 V HA 0.457 4.580 4.120 0.005 0.000 0.302 10 V C 1.148 177.387 176.094 0.241 0.000 1.286 10 V CA -1.146 61.215 62.300 0.103 0.000 1.048 10 V CB 2.439 34.300 31.823 0.063 0.000 1.081 10 V HN -0.022 nan 8.190 nan 0.000 0.442 11 R N 1.575 122.163 120.500 0.148 0.000 2.056 11 R HA 0.282 4.626 4.340 0.005 0.000 0.227 11 R C 1.756 178.212 176.300 0.260 0.000 1.149 11 R CA 1.419 57.604 56.100 0.142 0.000 0.937 11 R CB -0.868 29.415 30.300 -0.028 0.000 0.835 11 R HN 1.476 nan 8.270 nan 0.000 0.430 12 G N 1.242 110.191 108.800 0.249 0.000 2.684 12 G HA2 -0.418 3.546 3.960 0.005 0.000 0.342 12 G HA3 -0.418 3.546 3.960 0.005 0.000 0.342 12 G C 0.548 175.554 174.900 0.176 0.000 1.316 12 G CA 0.988 46.265 45.100 0.296 0.000 0.994 12 G HN 0.413 nan 8.290 nan 0.000 0.541 13 R N -0.761 119.828 120.500 0.149 0.000 2.328 13 R HA 0.216 4.560 4.340 0.005 0.000 0.200 13 R C 1.784 177.940 176.300 -0.239 0.000 0.983 13 R CA 0.652 56.731 56.100 -0.035 0.000 1.062 13 R CB -0.409 29.893 30.300 0.003 0.000 0.956 13 R HN 0.390 nan 8.270 nan 0.000 0.479 14 C N -1.282 117.825 119.300 -0.321 0.000 3.070 14 C HA 0.301 4.764 4.460 0.005 0.000 0.280 14 C C 2.400 177.330 174.990 -0.101 0.000 1.264 14 C CA -0.183 58.638 59.018 -0.330 0.000 1.690 14 C CB 0.167 27.613 27.740 -0.491 0.000 2.049 14 C HN 0.555 nan 8.230 nan 0.000 0.636 15 A N 1.364 124.197 122.820 0.021 0.000 1.883 15 A HA -0.046 4.278 4.320 0.005 0.000 0.217 15 A C 2.353 179.995 177.584 0.098 0.000 1.186 15 A CA 2.288 54.420 52.037 0.157 0.000 0.624 15 A CB -0.900 18.216 19.000 0.193 0.000 0.822 15 A HN 0.555 nan 8.150 nan 0.000 0.444 16 A N 0.203 123.032 122.820 0.016 0.000 1.877 16 A HA -0.017 4.306 4.320 0.005 0.000 0.216 16 A C 2.150 179.635 177.584 -0.166 0.000 1.186 16 A CA 1.826 53.856 52.037 -0.012 0.000 0.620 16 A CB -0.880 18.124 19.000 0.005 0.000 0.822 16 A HN 1.093 nan 8.150 nan 0.000 0.443 17 L N -1.962 119.106 121.223 -0.258 0.000 2.141 17 L HA 0.018 4.361 4.340 0.005 0.000 0.209 17 L C 2.168 178.674 176.870 -0.606 0.000 1.094 17 L CA 1.961 56.535 54.840 -0.443 0.000 0.763 17 L CB -0.642 41.123 42.059 -0.490 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.296 119.909 120.500 -0.492 0.000 2.075 18 R HA 0.053 4.397 4.340 0.005 0.000 0.232 18 R C 2.318 178.105 176.300 -0.855 0.000 1.126 18 R CA 1.827 57.518 56.100 -0.683 0.000 0.963 18 R CB -0.429 29.823 30.300 -0.080 0.000 0.858 18 R HN 0.398 nan 8.270 nan 0.000 0.435 19 M N 0.454 119.740 119.600 -0.523 0.000 2.117 19 M HA -0.192 4.292 4.480 0.005 0.000 0.262 19 M C 2.371 178.251 176.300 -0.700 0.000 1.065 19 M CA 1.514 56.531 55.300 -0.472 0.000 1.114 19 M CB -0.351 32.224 32.600 -0.042 0.000 1.361 19 M HN 0.243 nan 8.290 nan 0.000 0.408 20 L N 0.643 121.281 121.223 -0.976 0.000 1.994 20 L HA -0.237 4.107 4.340 0.005 0.000 0.208 20 L C 2.268 178.632 176.870 -0.844 0.000 1.071 20 L CA 1.448 55.426 54.840 -1.436 0.000 0.745 20 L CB -0.223 41.177 42.059 -1.099 0.000 0.892 20 L HN 0.252 nan 8.230 nan 0.000 0.431 21 L N -0.317 120.436 121.223 -0.782 0.000 2.017 21 L HA -0.219 4.124 4.340 0.005 0.000 0.208 21 L C 2.846 179.540 176.870 -0.293 0.000 1.073 21 L CA 1.282 55.755 54.840 -0.611 0.000 0.745 21 L CB -0.849 40.570 42.059 -1.068 0.000 0.894 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 A N -0.166 122.441 122.820 -0.355 0.000 1.877 22 A HA -0.299 4.025 4.320 0.005 0.000 0.216 22 A C 1.987 179.528 177.584 -0.073 0.000 1.186 22 A CA 2.202 54.188 52.037 -0.086 0.000 0.620 22 A CB -0.742 18.017 19.000 -0.402 0.000 0.822 22 A HN 0.426 nan 8.150 nan 0.000 0.443 23 D N -1.139 119.166 120.400 -0.158 0.000 2.218 23 D HA -0.110 4.533 4.640 0.005 0.000 0.204 23 D C 1.795 178.086 176.300 -0.015 0.000 0.976 23 D CA 0.982 54.963 54.000 -0.030 0.000 0.853 23 D CB 0.008 40.854 40.800 0.077 0.000 0.939 23 D HN 0.313 nan 8.370 nan 0.000 0.481 24 Q N -0.675 119.075 119.800 -0.083 0.000 2.403 24 Q HA 0.198 4.541 4.340 0.005 0.000 0.203 24 Q C 1.215 177.221 176.000 0.011 0.000 0.932 24 Q CA 0.665 56.446 55.803 -0.037 0.000 0.945 24 Q CB 0.577 29.262 28.738 -0.089 0.000 1.045 24 Q HN 0.367 nan 8.270 nan 0.000 0.511 25 G N 1.586 110.405 108.800 0.032 0.000 2.221 25 G HA2 -0.227 3.736 3.960 0.005 0.000 0.265 25 G HA3 -0.227 3.736 3.960 0.005 0.000 0.265 25 G C -0.037 174.927 174.900 0.107 0.000 1.041 25 G CA 0.086 45.229 45.100 0.070 0.000 0.807 25 G HN 0.180 nan 8.290 nan 0.000 0.502 26 Q N 0.264 120.153 119.800 0.148 0.000 2.230 26 Q HA 0.568 4.912 4.340 0.005 0.000 0.253 26 Q C 0.336 176.561 176.000 0.375 0.000 0.919 26 Q CA -0.155 55.794 55.803 0.243 0.000 0.908 26 Q CB 1.691 30.590 28.738 0.269 0.000 1.245 26 Q HN 0.390 nan 8.270 nan 0.000 0.437 27 S N 2.084 117.975 115.700 0.319 0.000 2.586 27 S HA 0.695 5.169 4.470 0.005 0.000 0.274 27 S C -0.425 174.465 174.600 0.483 0.000 1.281 27 S CA -0.781 57.584 58.200 0.276 0.000 1.035 27 S CB 0.578 63.842 63.200 0.106 0.000 0.962 27 S HN 0.631 nan 8.310 nan 0.000 0.512 28 W N 0.958 122.327 121.300 0.115 0.000 3.066 28 W HA 0.755 5.418 4.660 0.006 0.000 0.330 28 W C -1.560 175.000 176.519 0.068 0.000 1.253 28 W CA -1.056 56.367 57.345 0.131 0.000 1.187 28 W CB 0.780 30.342 29.460 0.170 0.000 1.434 28 W HN 0.546 nan 8.180 nan 0.000 0.572 29 K N 1.555 122.067 120.400 0.186 0.000 2.207 29 K HA 0.442 4.766 4.320 0.005 0.000 0.255 29 K C -0.829 175.865 176.600 0.157 0.000 0.941 29 K CA -0.227 56.079 56.287 0.032 0.000 0.825 29 K CB 1.716 34.232 32.500 0.027 0.000 1.119 29 K HN 0.420 nan 8.250 nan 0.000 0.430 30 E N 2.828 123.073 120.200 0.076 0.000 2.156 30 E HA 0.195 4.548 4.350 0.005 0.000 0.279 30 E C -0.830 175.830 176.600 0.100 0.000 0.965 30 E CA -0.478 56.018 56.400 0.161 0.000 0.789 30 E CB 1.641 31.434 29.700 0.155 0.000 1.098 30 E HN 0.538 nan 8.360 nan 0.000 0.397 31 E N 2.340 122.604 120.200 0.108 0.000 2.149 31 E HA 0.241 4.594 4.350 0.005 0.000 0.255 31 E C -0.677 175.966 176.600 0.071 0.000 0.888 31 E CA -0.575 55.867 56.400 0.070 0.000 0.742 31 E CB 1.880 31.612 29.700 0.053 0.000 1.164 31 E HN 0.166 nan 8.360 nan 0.000 0.422 32 V N 3.460 123.413 119.914 0.065 0.000 2.488 32 V HA 0.127 4.251 4.120 0.005 0.000 0.277 32 V C 0.362 176.479 176.094 0.039 0.000 1.046 32 V CA -0.493 61.841 62.300 0.057 0.000 0.986 32 V CB 1.330 33.192 31.823 0.064 0.000 0.989 32 V HN 0.316 nan 8.190 nan 0.000 0.475 33 V N 5.012 124.925 119.914 -0.003 0.000 2.347 33 V HA 0.366 4.489 4.120 0.005 0.000 0.280 33 V C 0.634 176.808 176.094 0.134 0.000 1.021 33 V CA -0.456 61.860 62.300 0.027 0.000 0.847 33 V CB 1.698 33.451 31.823 -0.116 0.000 0.990 33 V HN 1.050 nan 8.190 nan 0.000 0.444 34 T N 1.790 116.438 114.554 0.157 0.000 2.849 34 T HA 0.299 4.652 4.350 0.005 0.000 0.284 34 T C 1.195 176.037 174.700 0.237 0.000 1.004 34 T CA -0.348 61.851 62.100 0.164 0.000 1.021 34 T CB 1.666 70.601 68.868 0.111 0.000 1.013 34 T HN 0.172 nan 8.240 nan 0.000 0.527 35 V N 1.625 121.642 119.914 0.171 0.000 2.407 35 V HA -0.132 3.991 4.120 0.005 0.000 0.248 35 V C 2.538 178.754 176.094 0.202 0.000 1.055 35 V CA 2.196 64.599 62.300 0.173 0.000 1.049 35 V CB -0.936 30.922 31.823 0.059 0.000 0.662 35 V HN 0.949 nan 8.190 nan 0.000 0.455 36 E N -0.477 119.809 120.200 0.143 0.000 2.051 36 E HA -0.170 4.184 4.350 0.005 0.000 0.192 36 E C 2.244 178.925 176.600 0.135 0.000 0.991 36 E CA 1.886 58.353 56.400 0.113 0.000 0.799 36 E CB -0.690 29.056 29.700 0.077 0.000 0.748 36 E HN 0.530 nan 8.360 nan 0.000 0.449 37 T N 0.383 115.035 114.554 0.164 0.000 2.746 37 T HA -0.182 4.172 4.350 0.005 0.000 0.267 37 T C 1.260 176.095 174.700 0.224 0.000 1.039 37 T CA 1.079 63.278 62.100 0.164 0.000 1.142 37 T CB -0.354 68.615 68.868 0.169 0.000 0.866 37 T HN 0.380 nan 8.240 nan 0.000 0.444 38 W N 1.629 122.996 121.300 0.111 0.000 2.379 38 W HA -0.119 4.544 4.660 0.006 0.000 0.307 38 W C 2.081 178.655 176.519 0.091 0.000 1.200 38 W CA 1.012 58.444 57.345 0.145 0.000 1.297 38 W CB -0.210 29.427 29.460 0.295 0.000 1.140 38 W HN 0.324 nan 8.180 nan 0.000 0.507 39 Q N 0.060 119.966 119.800 0.176 0.000 2.291 39 Q HA -0.228 4.115 4.340 0.005 0.000 0.206 39 Q C 2.144 178.123 176.000 -0.035 0.000 0.976 39 Q CA 1.256 57.082 55.803 0.039 0.000 0.875 39 Q CB -0.287 28.498 28.738 0.080 0.000 0.927 39 Q HN 0.264 nan 8.270 nan 0.000 0.450 40 E N -0.535 119.653 120.200 -0.019 0.000 2.077 40 E HA -0.192 4.161 4.350 0.005 0.000 0.193 40 E C 1.313 177.853 176.600 -0.099 0.000 0.989 40 E CA 1.497 57.874 56.400 -0.038 0.000 0.800 40 E CB 0.067 29.761 29.700 -0.009 0.000 0.746 40 E HN 0.469 nan 8.360 nan 0.000 0.452 41 G N -0.154 108.532 108.800 -0.191 0.000 2.279 41 G HA2 -0.370 3.593 3.960 0.005 0.000 0.223 41 G HA3 -0.370 3.593 3.960 0.005 0.000 0.223 41 G C 1.318 176.077 174.900 -0.235 0.000 1.015 41 G CA 1.220 46.163 45.100 -0.260 0.000 0.621 41 G HN 0.489 nan 8.290 nan 0.000 0.506 42 S N 0.652 116.265 115.700 -0.146 0.000 2.356 42 S HA 0.080 4.553 4.470 0.005 0.000 0.223 42 S C 2.272 176.806 174.600 -0.109 0.000 1.032 42 S CA 1.507 59.645 58.200 -0.103 0.000 1.005 42 S CB -0.373 62.795 63.200 -0.053 0.000 0.867 42 S HN 0.679 nan 8.310 nan 0.000 0.449 43 L N 1.619 122.779 121.223 -0.105 0.000 1.994 43 L HA -0.151 4.192 4.340 0.005 0.000 0.208 43 L C 2.890 179.680 176.870 -0.134 0.000 1.071 43 L CA 2.302 57.121 54.840 -0.035 0.000 0.745 43 L CB -0.599 41.520 42.059 0.101 0.000 0.892 43 L HN 0.464 nan 8.230 nan 0.000 0.431 44 K N -0.128 119.949 120.400 -0.539 0.000 2.044 44 K HA -0.243 4.080 4.320 0.005 0.000 0.210 44 K C 1.916 178.353 176.600 -0.271 0.000 1.049 44 K CA 1.764 57.619 56.287 -0.719 0.000 0.927 44 K CB -0.192 31.526 32.500 -1.304 0.000 0.713 44 K HN 0.414 nan 8.250 nan 0.000 0.443 45 A N 0.725 123.404 122.820 -0.236 0.000 2.019 45 A HA -0.149 4.174 4.320 0.005 0.000 0.219 45 A C 2.046 179.570 177.584 -0.100 0.000 1.164 45 A CA 2.108 54.059 52.037 -0.142 0.000 0.644 45 A CB -0.620 18.307 19.000 -0.121 0.000 0.805 45 A HN 0.599 nan 8.150 nan 0.000 0.449 46 S N -1.862 113.795 115.700 -0.073 0.000 2.527 46 S HA 0.035 4.508 4.470 0.005 0.000 0.222 46 S C 0.622 175.204 174.600 -0.030 0.000 0.985 46 S CA 0.196 58.379 58.200 -0.028 0.000 0.921 46 S CB -1.021 62.190 63.200 0.018 0.000 0.772 46 S HN 0.429 nan 8.310 nan 0.000 0.529 47 C N 2.628 121.886 119.300 -0.070 0.000 2.514 47 C HA 0.389 4.853 4.460 0.005 0.000 0.392 47 C C 1.853 176.498 174.990 -0.576 0.000 1.294 47 C CA -0.765 58.078 59.018 -0.292 0.000 1.957 47 C CB 0.090 27.828 27.740 -0.003 0.000 2.541 47 C HN 0.631 nan 8.230 nan 0.000 0.569 48 L N 3.643 124.164 121.223 -1.169 0.000 2.010 48 L HA -0.190 4.153 4.340 0.005 0.000 0.219 48 L C 1.283 177.728 176.870 -0.708 0.000 1.077 48 L CA 2.364 56.672 54.840 -0.886 0.000 0.773 48 L CB -0.578 40.855 42.059 -1.043 0.000 0.892 48 L HN 0.796 nan 8.230 nan 0.000 0.436 49 Y N -0.434 119.686 120.300 -0.301 0.000 2.658 49 Y HA 0.482 5.036 4.550 0.007 0.000 0.276 49 Y C 1.582 177.462 175.900 -0.032 0.000 1.167 49 Y CA -0.229 57.807 58.100 -0.105 0.000 1.230 49 Y CB -0.204 38.232 38.460 -0.039 0.000 1.144 49 Y HN 0.252 nan 8.280 nan 0.000 0.529 50 G N 0.609 109.430 108.800 0.036 0.000 2.225 50 G HA2 -0.257 3.706 3.960 0.005 0.000 0.267 50 G HA3 -0.257 3.706 3.960 0.005 0.000 0.267 50 G C -0.022 175.104 174.900 0.378 0.000 1.024 50 G CA 0.343 45.522 45.100 0.130 0.000 0.784 50 G HN 0.428 nan 8.290 nan 0.000 0.507 51 Q N -1.625 118.401 119.800 0.377 0.000 2.553 51 Q HA 0.766 5.110 4.340 0.005 0.000 0.293 51 Q C -0.315 175.897 176.000 0.353 0.000 1.038 51 Q CA -1.023 55.036 55.803 0.427 0.000 0.777 51 Q CB 1.858 30.773 28.738 0.294 0.000 1.487 51 Q HN 0.221 nan 8.270 nan 0.000 0.426 52 L N 1.490 122.821 121.223 0.179 0.000 2.319 52 L HA 0.621 4.964 4.340 0.005 0.000 0.267 52 L C -2.178 174.868 176.870 0.293 0.000 1.011 52 L CA -2.096 52.830 54.840 0.144 0.000 0.818 52 L CB 1.539 43.412 42.059 -0.311 0.000 1.316 52 L HN 0.434 nan 8.230 nan 0.000 0.432 53 P HA 0.128 nan 4.420 nan 0.000 0.272 53 P C -1.468 175.922 177.300 0.149 0.000 1.223 53 P CA -0.379 62.788 63.100 0.111 0.000 0.784 53 P CB 1.231 32.817 31.700 -0.190 0.000 0.923 54 K N 1.745 122.206 120.400 0.102 0.000 2.259 54 K HA 0.553 4.877 4.320 0.005 0.000 0.252 54 K C -1.836 174.768 176.600 0.007 0.000 0.936 54 K CA -0.707 55.556 56.287 -0.039 0.000 0.810 54 K CB 1.080 33.597 32.500 0.028 0.000 1.143 54 K HN 0.350 nan 8.250 nan 0.000 0.427 55 F N 2.157 121.946 119.950 -0.268 0.000 2.565 55 F HA 0.375 4.906 4.527 0.006 0.000 0.313 55 F C -1.359 174.347 175.800 -0.158 0.000 1.091 55 F CA -0.371 57.526 58.000 -0.171 0.000 0.915 55 F CB 2.304 41.200 39.000 -0.174 0.000 1.208 55 F HN 0.532 nan 8.300 nan 0.000 0.453 56 Q N 3.514 122.913 119.800 -0.668 0.000 2.337 56 Q HA 0.298 4.641 4.340 0.005 0.000 0.270 56 Q C -1.894 173.808 176.000 -0.496 0.000 1.043 56 Q CA -0.907 54.645 55.803 -0.419 0.000 0.794 56 Q CB 2.426 31.010 28.738 -0.258 0.000 1.281 56 Q HN 0.496 nan 8.270 nan 0.000 0.446 57 D N 2.086 122.389 120.400 -0.162 0.000 2.404 57 D HA 0.405 5.048 4.640 0.005 0.000 0.267 57 D C 0.506 176.791 176.300 -0.024 0.000 1.194 57 D CA 0.600 54.620 54.000 0.034 0.000 0.910 57 D CB 0.435 41.461 40.800 0.378 0.000 1.090 57 D HN 0.742 nan 8.370 nan 0.000 0.511 58 G N 4.237 112.985 108.800 -0.088 0.000 2.527 58 G HA2 -0.307 3.656 3.960 0.005 0.000 0.268 58 G HA3 -0.307 3.656 3.960 0.005 0.000 0.268 58 G C 0.586 175.450 174.900 -0.060 0.000 1.175 58 G CA 0.362 45.421 45.100 -0.070 0.000 0.962 58 G HN 0.564 nan 8.290 nan 0.000 0.560 59 D N 0.273 120.649 120.400 -0.040 0.000 2.328 59 D HA 0.300 4.943 4.640 0.005 0.000 0.226 59 D C 0.970 177.247 176.300 -0.037 0.000 1.066 59 D CA 0.151 54.129 54.000 -0.037 0.000 0.861 59 D CB 0.125 40.910 40.800 -0.025 0.000 0.912 59 D HN 0.562 nan 8.370 nan 0.000 0.521 60 L N 1.094 122.292 121.223 -0.041 0.000 2.260 60 L HA 0.388 4.731 4.340 0.005 0.000 0.289 60 L C -0.679 176.143 176.870 -0.080 0.000 1.057 60 L CA 0.089 54.898 54.840 -0.052 0.000 0.811 60 L CB 1.355 43.381 42.059 -0.055 0.000 1.184 60 L HN -0.197 nan 8.230 nan 0.000 0.429 61 T N 6.228 120.729 114.554 -0.088 0.000 2.771 61 T HA 0.628 4.981 4.350 0.005 0.000 0.281 61 T C -0.653 173.929 174.700 -0.196 0.000 0.982 61 T CA -0.342 61.668 62.100 -0.150 0.000 0.978 61 T CB 1.012 69.804 68.868 -0.127 0.000 0.930 61 T HN 0.263 nan 8.240 nan 0.000 0.447 62 L N 3.154 124.219 121.223 -0.263 0.000 2.323 62 L HA 0.689 5.032 4.340 0.005 0.000 0.265 62 L C -1.045 175.543 176.870 -0.469 0.000 1.012 62 L CA -1.045 53.657 54.840 -0.229 0.000 0.820 62 L CB 1.474 43.483 42.059 -0.083 0.000 1.334 62 L HN 0.626 nan 8.230 nan 0.000 0.427 63 Y N 0.198 120.548 120.300 0.083 0.000 2.605 63 Y HA 0.657 5.210 4.550 0.005 0.000 0.343 63 Y C -0.637 175.333 175.900 0.117 0.000 1.036 63 Y CA -0.914 57.261 58.100 0.125 0.000 1.065 63 Y CB 1.554 40.122 38.460 0.180 0.000 1.288 63 Y HN 0.459 nan 8.280 nan 0.000 0.481 64 Q N 0.173 120.134 119.800 0.267 0.000 2.554 64 Q HA -0.125 4.219 4.340 0.005 0.000 0.224 64 Q C 0.858 176.860 176.000 0.003 0.000 1.291 64 Q CA 0.558 56.436 55.803 0.124 0.000 0.526 64 Q CB -0.918 27.892 28.738 0.119 0.000 0.663 64 Q HN 1.008 nan 8.270 nan 0.000 0.319 65 S N 1.252 116.934 115.700 -0.030 0.000 2.374 65 S HA -0.214 4.259 4.470 0.005 0.000 0.227 65 S C 1.157 175.674 174.600 -0.138 0.000 1.037 65 S CA 1.615 59.747 58.200 -0.113 0.000 1.024 65 S CB 0.010 63.152 63.200 -0.097 0.000 0.861 65 S HN 0.640 nan 8.310 nan 0.000 0.456 66 N N 1.043 119.692 118.700 -0.085 0.000 2.396 66 N HA 0.005 4.748 4.740 0.005 0.000 0.180 66 N C 1.608 177.021 175.510 -0.162 0.000 1.028 66 N CA 1.436 54.426 53.050 -0.100 0.000 0.893 66 N CB -0.710 37.761 38.487 -0.027 0.000 0.967 66 N HN 0.515 nan 8.380 nan 0.000 0.440 67 T N 1.588 116.073 114.554 -0.115 0.000 2.857 67 T HA 0.089 4.443 4.350 0.005 0.000 0.266 67 T C 2.113 176.701 174.700 -0.187 0.000 1.048 67 T CA 0.460 62.497 62.100 -0.106 0.000 1.139 67 T CB 0.055 68.908 68.868 -0.025 0.000 0.874 67 T HN 0.149 nan 8.240 nan 0.000 0.455 68 I N 0.696 121.106 120.570 -0.266 0.000 2.252 68 I HA -0.120 4.054 4.170 0.005 0.000 0.245 68 I C 2.237 178.065 176.117 -0.482 0.000 1.102 68 I CA 1.123 62.145 61.300 -0.464 0.000 1.385 68 I CB -0.385 37.215 38.000 -0.667 0.000 1.064 68 I HN 0.183 nan 8.210 nan 0.000 0.414 69 L N 0.189 121.148 121.223 -0.440 0.000 2.017 69 L HA -0.206 4.137 4.340 0.005 0.000 0.208 69 L C 2.802 179.201 176.870 -0.784 0.000 1.073 69 L CA 1.504 56.053 54.840 -0.485 0.000 0.745 69 L CB -0.495 41.379 42.059 -0.309 0.000 0.894 69 L HN 0.159 nan 8.230 nan 0.000 0.432 70 R N -1.357 118.632 120.500 -0.850 0.000 2.115 70 R HA -0.195 4.149 4.340 0.005 0.000 0.230 70 R C 2.281 178.382 176.300 -0.331 0.000 1.111 70 R CA 1.328 56.885 56.100 -0.906 0.000 0.976 70 R CB -0.399 29.628 30.300 -0.455 0.000 0.870 70 R HN 0.403 nan 8.270 nan 0.000 0.445 71 H N 0.409 119.294 119.070 -0.307 0.000 2.357 71 H HA -0.058 4.501 4.556 0.005 0.000 0.301 71 H C 1.665 176.899 175.328 -0.156 0.000 1.082 71 H CA 1.287 57.236 56.048 -0.165 0.000 1.342 71 H CB 0.041 29.713 29.762 -0.150 0.000 1.389 71 H HN -0.024 nan 8.280 nan 0.000 0.511 72 L N 0.194 121.190 121.223 -0.378 0.000 2.093 72 L HA 0.040 4.383 4.340 0.005 0.000 0.208 72 L C 2.736 179.459 176.870 -0.246 0.000 1.085 72 L CA 1.810 56.416 54.840 -0.390 0.000 0.755 72 L CB -1.404 40.384 42.059 -0.450 0.000 0.904 72 L HN 0.569 nan 8.230 nan 0.000 0.435 73 G N -1.255 107.413 108.800 -0.219 0.000 2.418 73 G HA2 -0.285 3.678 3.960 0.005 0.000 0.217 73 G HA3 -0.285 3.678 3.960 0.005 0.000 0.217 73 G C 1.905 176.882 174.900 0.128 0.000 1.158 73 G CA 0.696 45.796 45.100 0.001 0.000 0.771 73 G HN 0.271 nan 8.290 nan 0.000 0.545 74 R N 0.137 120.711 120.500 0.124 0.000 2.070 74 R HA -0.105 4.238 4.340 0.005 0.000 0.233 74 R C 3.026 179.321 176.300 -0.009 0.000 1.137 74 R CA 2.159 58.330 56.100 0.118 0.000 0.945 74 R CB -0.580 29.754 30.300 0.057 0.000 0.845 74 R HN 0.489 nan 8.270 nan 0.000 0.430 75 T N -1.373 113.105 114.554 -0.128 0.000 2.904 75 T HA -0.055 4.299 4.350 0.005 0.000 0.267 75 T C 1.519 176.191 174.700 -0.047 0.000 1.059 75 T CA 0.674 62.707 62.100 -0.112 0.000 1.137 75 T CB 0.051 68.793 68.868 -0.212 0.000 0.879 75 T HN 0.076 nan 8.240 nan 0.000 0.467 76 L N 1.195 122.390 121.223 -0.047 0.000 2.607 76 L HA 0.487 4.830 4.340 0.005 0.000 0.228 76 L C 1.764 178.638 176.870 0.007 0.000 1.123 76 L CA 0.443 55.273 54.840 -0.017 0.000 0.890 76 L CB -0.696 41.337 42.059 -0.043 0.000 1.103 76 L HN 0.654 nan 8.230 nan 0.000 0.468 77 G N 0.666 109.483 108.800 0.028 0.000 2.256 77 G HA2 -0.255 3.708 3.960 0.005 0.000 0.272 77 G HA3 -0.255 3.708 3.960 0.005 0.000 0.272 77 G C 0.268 175.202 174.900 0.057 0.000 1.076 77 G CA 0.339 45.467 45.100 0.046 0.000 0.882 77 G HN 0.336 nan 8.290 nan 0.000 0.497 78 L N -1.087 120.196 121.223 0.100 0.000 2.999 78 L HA 0.460 4.803 4.340 0.005 0.000 0.263 78 L C 0.180 177.165 176.870 0.193 0.000 1.320 78 L CA -0.711 54.183 54.840 0.091 0.000 0.913 78 L CB 0.349 42.466 42.059 0.097 0.000 1.296 78 L HN 0.155 nan 8.230 nan 0.000 0.546 79 Y N 1.159 121.512 120.300 0.088 0.000 2.685 79 Y HA 0.536 5.089 4.550 0.006 0.000 0.257 79 Y C 0.785 176.713 175.900 0.047 0.000 1.053 79 Y CA -0.550 57.632 58.100 0.137 0.000 1.106 79 Y CB 0.872 39.439 38.460 0.178 0.000 1.193 79 Y HN 0.370 nan 8.280 nan 0.000 0.602 80 G N 1.429 110.333 108.800 0.173 0.000 2.730 80 G HA2 -0.265 3.698 3.960 0.005 0.000 0.686 80 G HA3 -0.265 3.698 3.960 0.005 0.000 0.686 80 G C 0.619 175.561 174.900 0.070 0.000 1.343 80 G CA -0.180 44.981 45.100 0.102 0.000 0.826 80 G HN 0.456 nan 8.290 nan 0.000 0.582 81 K N -0.377 120.047 120.400 0.041 0.000 2.305 81 K HA 0.253 4.576 4.320 0.005 0.000 0.199 81 K C 0.589 177.201 176.600 0.020 0.000 1.047 81 K CA 1.551 57.855 56.287 0.027 0.000 0.976 81 K CB 0.161 32.674 32.500 0.022 0.000 0.765 81 K HN 0.828 nan 8.250 nan 0.000 0.474 82 D N -1.117 119.296 120.400 0.021 0.000 2.825 82 D HA 0.023 4.666 4.640 0.005 0.000 0.327 82 D C 0.387 176.689 176.300 0.004 0.000 1.277 82 D CA -0.829 53.176 54.000 0.007 0.000 0.950 82 D CB 0.525 41.329 40.800 0.007 0.000 1.438 82 D HN -0.140 nan 8.370 nan 0.000 0.526 83 Q N -0.814 118.981 119.800 -0.007 0.000 2.124 83 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 83 Q C 1.821 177.827 176.000 0.009 0.000 0.977 83 Q CA 1.579 57.374 55.803 -0.013 0.000 0.850 83 Q CB -0.030 28.698 28.738 -0.017 0.000 0.901 83 Q HN 0.582 nan 8.270 nan 0.000 0.429 84 Q N 0.996 120.803 119.800 0.013 0.000 2.020 84 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 84 Q C 1.740 177.759 176.000 0.032 0.000 0.982 84 Q CA 1.381 57.195 55.803 0.019 0.000 0.838 84 Q CB 0.125 28.871 28.738 0.014 0.000 0.899 84 Q HN 0.354 nan 8.270 nan 0.000 0.423 85 E N -0.189 120.032 120.200 0.036 0.000 2.110 85 E HA -0.204 4.149 4.350 0.005 0.000 0.193 85 E C 1.906 178.558 176.600 0.086 0.000 0.988 85 E CA 0.785 57.213 56.400 0.047 0.000 0.804 85 E CB -0.123 29.603 29.700 0.043 0.000 0.745 85 E HN 0.495 nan 8.360 nan 0.000 0.458 86 A N 1.532 124.420 122.820 0.115 0.000 1.908 86 A HA -0.150 4.173 4.320 0.005 0.000 0.218 86 A C 2.389 180.113 177.584 0.234 0.000 1.181 86 A CA 1.759 53.937 52.037 0.234 0.000 0.627 86 A CB -0.533 18.495 19.000 0.047 0.000 0.818 86 A HN 0.300 nan 8.150 nan 0.000 0.445 87 A N -0.306 122.586 122.820 0.120 0.000 1.898 87 A HA 0.008 4.331 4.320 0.005 0.000 0.216 87 A C 2.140 179.770 177.584 0.078 0.000 1.181 87 A CA 1.403 53.500 52.037 0.100 0.000 0.620 87 A CB -0.558 18.475 19.000 0.055 0.000 0.819 87 A HN 0.475 nan 8.150 nan 0.000 0.442 88 L N -0.584 120.670 121.223 0.051 0.000 2.093 88 L HA -0.138 4.206 4.340 0.005 0.000 0.208 88 L C 2.468 179.334 176.870 -0.006 0.000 1.085 88 L CA 0.834 55.685 54.840 0.018 0.000 0.755 88 L CB -0.581 41.482 42.059 0.008 0.000 0.904 88 L HN 0.231 nan 8.230 nan 0.000 0.435 89 V N -0.266 119.641 119.914 -0.011 0.000 2.343 89 V HA -0.279 3.844 4.120 0.005 0.000 0.247 89 V C 2.140 178.149 176.094 -0.142 0.000 1.051 89 V CA 1.832 64.038 62.300 -0.157 0.000 1.036 89 V CB -0.451 31.235 31.823 -0.229 0.000 0.654 89 V HN 0.415 nan 8.190 nan 0.000 0.451 90 D N -0.604 119.830 120.400 0.056 0.000 2.117 90 D HA -0.203 4.440 4.640 0.005 0.000 0.197 90 D C 2.062 178.404 176.300 0.069 0.000 0.987 90 D CA 1.518 55.598 54.000 0.132 0.000 0.829 90 D CB -0.240 40.686 40.800 0.209 0.000 0.961 90 D HN 0.375 nan 8.370 nan 0.000 0.460 91 M N 0.243 119.869 119.600 0.044 0.000 2.149 91 M HA -0.166 4.317 4.480 0.005 0.000 0.261 91 M C 1.845 178.162 176.300 0.029 0.000 1.064 91 M CA 1.126 56.442 55.300 0.028 0.000 1.102 91 M CB 0.170 32.775 32.600 0.008 0.000 1.369 91 M HN -0.140 nan 8.290 nan 0.000 0.408 92 V N 0.601 120.524 119.914 0.015 0.000 2.323 92 V HA -0.251 3.873 4.120 0.005 0.000 0.244 92 V C 1.961 178.107 176.094 0.088 0.000 1.041 92 V CA 2.174 64.515 62.300 0.070 0.000 1.025 92 V CB -1.054 30.771 31.823 0.003 0.000 0.656 92 V HN 0.555 nan 8.190 nan 0.000 0.451 93 N N 0.300 119.001 118.700 0.001 0.000 2.166 93 N HA -0.176 4.567 4.740 0.005 0.000 0.186 93 N C 1.450 177.016 175.510 0.092 0.000 1.019 93 N CA 1.435 54.508 53.050 0.039 0.000 0.856 93 N CB -0.153 38.397 38.487 0.104 0.000 0.993 93 N HN 0.424 nan 8.380 nan 0.000 0.426 94 D N -1.008 119.448 120.400 0.093 0.000 2.144 94 D HA -0.039 4.604 4.640 0.005 0.000 0.200 94 D C 1.841 178.201 176.300 0.100 0.000 0.978 94 D CA 1.178 55.230 54.000 0.087 0.000 0.833 94 D CB -0.745 40.097 40.800 0.070 0.000 0.961 94 D HN 0.423 nan 8.370 nan 0.000 0.470 95 G N 0.518 109.394 108.800 0.127 0.000 2.408 95 G HA2 -0.171 3.793 3.960 0.005 0.000 0.217 95 G HA3 -0.171 3.793 3.960 0.005 0.000 0.217 95 G C 1.845 176.935 174.900 0.317 0.000 1.150 95 G CA 0.507 45.715 45.100 0.180 0.000 0.776 95 G HN 0.220 nan 8.290 nan 0.000 0.542 96 V N 0.896 120.964 119.914 0.258 0.000 2.295 96 V HA -0.149 3.974 4.120 0.005 0.000 0.246 96 V C 2.672 178.820 176.094 0.090 0.000 1.049 96 V CA 2.308 64.656 62.300 0.081 0.000 1.024 96 V CB -0.224 31.559 31.823 -0.065 0.000 0.648 96 V HN 0.516 nan 8.190 nan 0.000 0.447 97 E N 0.626 120.883 120.200 0.094 0.000 2.085 97 E HA -0.248 4.105 4.350 0.005 0.000 0.194 97 E C 1.754 178.420 176.600 0.109 0.000 0.994 97 E CA 1.810 58.265 56.400 0.090 0.000 0.801 97 E CB -0.372 29.374 29.700 0.077 0.000 0.743 97 E HN 0.576 nan 8.360 nan 0.000 0.453 98 D N -0.325 120.143 120.400 0.113 0.000 2.104 98 D HA -0.154 4.489 4.640 0.005 0.000 0.194 98 D C 1.814 178.200 176.300 0.143 0.000 0.994 98 D CA 1.044 55.110 54.000 0.110 0.000 0.830 98 D CB -0.329 40.524 40.800 0.088 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.809 122.131 121.223 0.166 0.000 2.109 99 L HA -0.018 4.326 4.340 0.005 0.000 0.207 99 L C 2.195 179.238 176.870 0.288 0.000 1.086 99 L CA 1.470 56.434 54.840 0.206 0.000 0.760 99 L CB -0.457 41.704 42.059 0.169 0.000 0.910 99 L HN -0.128 nan 8.230 nan 0.000 0.437 100 R N -1.397 119.237 120.500 0.223 0.000 2.105 100 R HA -0.190 4.153 4.340 0.005 0.000 0.239 100 R C 2.324 178.798 176.300 0.289 0.000 1.135 100 R CA 1.871 58.118 56.100 0.244 0.000 0.967 100 R CB -0.576 29.808 30.300 0.142 0.000 0.861 100 R HN 0.502 nan 8.270 nan 0.000 0.442 101 C N 0.631 120.062 119.300 0.218 0.000 2.429 101 C HA -0.035 4.428 4.460 0.005 0.000 0.277 101 C C 2.369 177.493 174.990 0.222 0.000 1.262 101 C CA 0.817 59.949 59.018 0.190 0.000 1.733 101 C CB -0.560 27.261 27.740 0.134 0.000 2.010 101 C HN 0.513 nan 8.230 nan 0.000 0.483 102 K N -0.409 120.155 120.400 0.272 0.000 2.057 102 K HA -0.175 4.149 4.320 0.005 0.000 0.206 102 K C 1.948 178.768 176.600 0.366 0.000 1.050 102 K CA 1.618 58.104 56.287 0.331 0.000 0.935 102 K CB -0.432 32.303 32.500 0.391 0.000 0.715 102 K HN 0.651 nan 8.250 nan 0.000 0.439 103 Y N 1.862 122.331 120.300 0.282 0.000 2.128 103 Y HA -0.220 4.332 4.550 0.004 0.000 0.284 103 Y C 1.894 177.787 175.900 -0.012 0.000 1.154 103 Y CA 1.435 59.563 58.100 0.047 0.000 1.149 103 Y CB -0.196 38.338 38.460 0.124 0.000 0.976 103 Y HN -0.074 nan 8.280 nan 0.000 0.505 104 I N -0.717 119.993 120.570 0.233 0.000 2.226 104 I HA -0.328 3.846 4.170 0.005 0.000 0.245 104 I C 2.807 179.007 176.117 0.139 0.000 1.100 104 I CA 1.636 63.063 61.300 0.211 0.000 1.374 104 I CB -0.625 37.553 38.000 0.296 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 S N 0.962 116.725 115.700 0.105 0.000 2.356 105 S HA -0.208 4.265 4.470 0.005 0.000 0.223 105 S C 2.027 176.632 174.600 0.008 0.000 1.032 105 S CA 1.585 59.834 58.200 0.081 0.000 1.005 105 S CB -0.355 62.900 63.200 0.092 0.000 0.867 105 S HN 0.360 nan 8.310 nan 0.000 0.449 106 L N 1.793 122.951 121.223 -0.108 0.000 1.994 106 L HA -0.040 4.303 4.340 0.005 0.000 0.208 106 L C 2.096 178.853 176.870 -0.189 0.000 1.071 106 L CA 1.807 56.517 54.840 -0.217 0.000 0.745 106 L CB -0.698 41.044 42.059 -0.529 0.000 0.892 106 L HN 0.295 nan 8.230 nan 0.000 0.431 107 I N -0.752 119.623 120.570 -0.325 0.000 2.151 107 I HA -0.331 3.842 4.170 0.005 0.000 0.243 107 I C 2.396 178.309 176.117 -0.339 0.000 1.080 107 I CA 1.948 63.030 61.300 -0.363 0.000 1.339 107 I CB -1.356 36.235 38.000 -0.682 0.000 1.039 107 I HN 0.345 nan 8.210 nan 0.000 0.409 108 Y N -0.421 119.820 120.300 -0.098 0.000 2.497 108 Y HA 0.032 4.585 4.550 0.005 0.000 0.265 108 Y C 2.519 178.395 175.900 -0.040 0.000 1.111 108 Y CA 0.593 58.653 58.100 -0.067 0.000 1.288 108 Y CB -0.172 38.254 38.460 -0.056 0.000 1.082 108 Y HN 0.025 nan 8.280 nan 0.000 0.536 109 T N -0.421 114.193 114.554 0.100 0.000 3.042 109 T HA 0.052 4.405 4.350 0.005 0.000 0.245 109 T C 0.250 174.973 174.700 0.038 0.000 1.029 109 T CA 0.728 62.867 62.100 0.065 0.000 1.120 109 T CB -0.126 68.778 68.868 0.060 0.000 0.917 109 T HN 0.554 nan 8.240 nan 0.000 0.467 110 N N -0.342 118.372 118.700 0.024 0.000 2.820 110 N HA 0.108 4.851 4.740 0.005 0.000 0.209 110 N C 0.095 175.611 175.510 0.010 0.000 1.406 110 N CA -0.350 52.713 53.050 0.022 0.000 0.916 110 N CB -0.546 37.950 38.487 0.015 0.000 1.532 110 N HN 0.009 nan 8.380 nan 0.000 0.559 111 Y N 1.377 121.611 120.300 -0.111 0.000 2.070 111 Y HA -0.196 4.365 4.550 0.018 0.000 0.280 111 Y C 1.845 177.692 175.900 -0.089 0.000 1.148 111 Y CA 2.063 60.078 58.100 -0.142 0.000 1.125 111 Y CB 0.179 38.534 38.460 -0.176 0.000 0.975 111 Y HN 0.382 nan 8.280 nan 0.000 0.492 112 E N 0.357 120.658 120.200 0.169 0.000 2.033 112 E HA -0.237 4.116 4.350 0.005 0.000 0.199 112 E C 2.270 178.870 176.600 -0.001 0.000 1.011 112 E CA 1.852 58.308 56.400 0.093 0.000 0.815 112 E CB -0.784 28.966 29.700 0.083 0.000 0.755 112 E HN 0.541 nan 8.360 nan 0.000 0.451 113 A N -0.206 122.613 122.820 -0.001 0.000 2.072 113 A HA 0.168 4.491 4.320 0.005 0.000 0.216 113 A C 2.160 179.730 177.584 -0.023 0.000 1.156 113 A CA 1.227 53.259 52.037 -0.009 0.000 0.701 113 A CB -0.313 18.690 19.000 0.005 0.000 0.816 113 A HN 0.301 nan 8.150 nan 0.000 0.458 114 G N -0.862 107.909 108.800 -0.048 0.000 3.020 114 G HA2 0.056 4.019 3.960 0.005 0.000 0.217 114 G HA3 0.056 4.019 3.960 0.005 0.000 0.217 114 G C 1.310 176.172 174.900 -0.063 0.000 1.144 114 G CA 0.608 45.687 45.100 -0.036 0.000 0.760 114 G HN 0.489 nan 8.290 nan 0.000 0.548 115 K N 0.882 121.169 120.400 -0.187 0.000 2.009 115 K HA -0.153 4.170 4.320 0.005 0.000 0.210 115 K C 1.881 178.451 176.600 -0.050 0.000 1.049 115 K CA 1.837 57.979 56.287 -0.243 0.000 0.929 115 K CB -0.070 32.155 32.500 -0.459 0.000 0.714 115 K HN 0.060 nan 8.250 nan 0.000 0.440 116 D N 0.992 121.370 120.400 -0.038 0.000 2.106 116 D HA -0.185 4.459 4.640 0.005 0.000 0.191 116 D C 1.685 178.008 176.300 0.037 0.000 0.997 116 D CA 1.433 55.436 54.000 0.006 0.000 0.834 116 D CB -0.497 40.303 40.800 0.000 0.000 0.956 116 D HN 0.292 nan 8.370 nan 0.000 0.448 117 D N -0.656 119.768 120.400 0.040 0.000 2.117 117 D HA -0.165 4.478 4.640 0.005 0.000 0.197 117 D C 1.967 178.310 176.300 0.072 0.000 0.987 117 D CA 0.617 54.645 54.000 0.047 0.000 0.829 117 D CB -0.494 40.333 40.800 0.044 0.000 0.961 117 D HN 0.309 nan 8.370 nan 0.000 0.460 118 Y N 1.313 121.603 120.300 -0.016 0.000 2.145 118 Y HA -0.222 4.329 4.550 0.002 0.000 0.286 118 Y C 2.258 178.182 175.900 0.040 0.000 1.145 118 Y CA 1.221 59.328 58.100 0.011 0.000 1.148 118 Y CB -0.251 38.200 38.460 -0.015 0.000 0.981 118 Y HN -0.203 nan 8.280 nan 0.000 0.507 119 V N 0.504 120.551 119.914 0.222 0.000 2.515 119 V HA -0.289 3.835 4.120 0.005 0.000 0.250 119 V C 2.196 178.325 176.094 0.060 0.000 1.058 119 V CA 2.109 64.505 62.300 0.159 0.000 1.064 119 V CB -0.544 31.361 31.823 0.137 0.000 0.675 119 V HN 0.328 nan 8.190 nan 0.000 0.461 120 K N 0.169 120.590 120.400 0.035 0.000 2.097 120 K HA -0.068 4.255 4.320 0.005 0.000 0.205 120 K C 2.096 178.690 176.600 -0.011 0.000 1.050 120 K CA 1.427 57.723 56.287 0.015 0.000 0.938 120 K CB -0.257 32.250 32.500 0.012 0.000 0.718 120 K HN 0.488 nan 8.250 nan 0.000 0.442 121 A N 0.907 123.692 122.820 -0.058 0.000 2.178 121 A HA 0.036 4.359 4.320 0.005 0.000 0.211 121 A C 1.863 179.370 177.584 -0.128 0.000 1.157 121 A CA 0.209 52.188 52.037 -0.096 0.000 0.780 121 A CB -0.258 18.662 19.000 -0.134 0.000 0.828 121 A HN 0.176 nan 8.150 nan 0.000 0.476 122 L N 0.073 121.213 121.223 -0.138 0.000 2.021 122 L HA -0.166 4.178 4.340 0.005 0.000 0.215 122 L C -0.528 176.336 176.870 -0.011 0.000 1.074 122 L CA 2.196 56.971 54.840 -0.110 0.000 0.760 122 L CB -1.185 40.883 42.059 0.016 0.000 0.889 122 L HN 0.241 nan 8.230 nan 0.000 0.433 123 P HA -0.169 nan 4.420 nan 0.000 0.215 123 P C 1.441 178.856 177.300 0.191 0.000 1.157 123 P CA 1.876 65.157 63.100 0.301 0.000 0.874 123 P CB -0.305 31.539 31.700 0.240 0.000 0.790 124 G N -0.544 108.295 108.800 0.064 0.000 2.448 124 G HA2 -0.235 3.728 3.960 0.005 0.000 0.219 124 G HA3 -0.235 3.728 3.960 0.005 0.000 0.219 124 G C 1.519 176.378 174.900 -0.067 0.000 1.127 124 G CA 0.534 45.638 45.100 0.006 0.000 0.766 124 G HN 0.247 nan 8.290 nan 0.000 0.552 125 Q N -0.244 119.499 119.800 -0.096 0.000 2.269 125 Q HA 0.193 4.537 4.340 0.005 0.000 0.201 125 Q C 2.609 178.526 176.000 -0.138 0.000 0.946 125 Q CA 0.425 56.155 55.803 -0.122 0.000 0.877 125 Q CB -0.030 28.630 28.738 -0.131 0.000 0.963 125 Q HN 0.501 nan 8.270 nan 0.000 0.472 126 L N 0.091 121.179 121.223 -0.226 0.000 2.307 126 L HA 0.005 4.349 4.340 0.005 0.000 0.211 126 L C 2.417 178.965 176.870 -0.537 0.000 1.099 126 L CA 0.356 54.982 54.840 -0.357 0.000 0.816 126 L CB -0.251 41.384 42.059 -0.707 0.000 0.952 126 L HN 0.108 nan 8.230 nan 0.000 0.455 127 K N 0.726 120.848 120.400 -0.463 0.000 2.077 127 K HA -0.220 4.104 4.320 0.005 0.000 0.213 127 K C -0.472 175.980 176.600 -0.247 0.000 1.051 127 K CA 1.968 58.121 56.287 -0.223 0.000 0.929 127 K CB -0.836 31.675 32.500 0.020 0.000 0.715 127 K HN 0.197 nan 8.250 nan 0.000 0.451 128 P HA -0.153 nan 4.420 nan 0.000 0.216 128 P C 0.819 177.814 177.300 -0.509 0.000 1.150 128 P CA 1.339 64.153 63.100 -0.477 0.000 0.837 128 P CB -0.046 31.258 31.700 -0.660 0.000 0.786 129 F N -0.320 119.498 119.950 -0.220 0.000 2.259 129 F HA -0.063 4.466 4.527 0.003 0.000 0.298 129 F C 2.434 178.090 175.800 -0.240 0.000 1.088 129 F CA 1.007 58.863 58.000 -0.241 0.000 1.358 129 F CB -1.205 37.627 39.000 -0.279 0.000 1.040 129 F HN -0.041 nan 8.300 nan 0.000 0.505 130 E N 0.284 120.432 120.200 -0.087 0.000 2.106 130 E HA -0.135 4.218 4.350 0.005 0.000 0.192 130 E C 2.027 178.607 176.600 -0.032 0.000 0.984 130 E CA 1.855 58.235 56.400 -0.032 0.000 0.806 130 E CB -0.394 29.370 29.700 0.108 0.000 0.750 130 E HN 0.216 nan 8.360 nan 0.000 0.458 131 T N 0.864 115.381 114.554 -0.061 0.000 2.746 131 T HA -0.099 4.254 4.350 0.005 0.000 0.267 131 T C 1.786 176.444 174.700 -0.070 0.000 1.039 131 T CA 1.304 63.368 62.100 -0.059 0.000 1.142 131 T CB -0.251 68.568 68.868 -0.082 0.000 0.866 131 T HN 0.126 nan 8.240 nan 0.000 0.444 132 L N 0.203 121.370 121.223 -0.093 0.000 2.042 132 L HA -0.093 4.250 4.340 0.005 0.000 0.210 132 L C 2.442 179.268 176.870 -0.073 0.000 1.076 132 L CA 0.757 55.550 54.840 -0.079 0.000 0.749 132 L CB -0.549 41.466 42.059 -0.074 0.000 0.893 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 L N 0.000 121.166 121.223 -0.096 0.000 2.017 133 L HA -0.214 4.129 4.340 0.005 0.000 0.208 133 L C 2.946 179.780 176.870 -0.059 0.000 1.073 133 L CA 2.208 56.983 54.840 -0.107 0.000 0.745 133 L CB -0.983 40.983 42.059 -0.154 0.000 0.894 133 L HN 0.413 nan 8.230 nan 0.000 0.432 134 S N -1.491 114.184 115.700 -0.042 0.000 2.440 134 S HA -0.244 4.229 4.470 0.005 0.000 0.238 134 S C 1.728 176.313 174.600 -0.025 0.000 1.010 134 S CA 1.302 59.487 58.200 -0.025 0.000 0.972 134 S CB -0.368 62.824 63.200 -0.014 0.000 0.774 134 S HN 0.636 nan 8.310 nan 0.000 0.501 135 Q N 0.483 120.264 119.800 -0.031 0.000 2.319 135 Q HA 0.291 4.635 4.340 0.005 0.000 0.202 135 Q C -0.155 175.832 176.000 -0.021 0.000 0.896 135 Q CA -0.056 55.731 55.803 -0.025 0.000 0.942 135 Q CB 0.173 28.893 28.738 -0.029 0.000 1.083 135 Q HN 0.539 nan 8.270 nan 0.000 0.510 136 N N 0.859 119.546 118.700 -0.023 0.000 2.706 136 N HA 0.070 4.814 4.740 0.005 0.000 0.240 136 N C -1.214 174.287 175.510 -0.014 0.000 1.039 136 N CA -0.094 52.948 53.050 -0.013 0.000 0.888 136 N CB 0.291 38.773 38.487 -0.008 0.000 1.128 136 N HN -0.004 nan 8.380 nan 0.000 0.512 137 Q N 2.032 121.826 119.800 -0.010 0.000 2.453 137 Q HA -0.193 4.150 4.340 0.005 0.000 0.294 137 Q C 0.712 176.700 176.000 -0.021 0.000 1.295 137 Q CA 0.790 56.586 55.803 -0.013 0.000 0.853 137 Q CB -1.781 26.950 28.738 -0.012 0.000 1.193 137 Q HN 0.978 nan 8.270 nan 0.000 0.461 138 G N -1.397 107.392 108.800 -0.019 0.000 2.212 138 G HA2 -0.201 3.762 3.960 0.005 0.000 0.267 138 G HA3 -0.201 3.762 3.960 0.005 0.000 0.267 138 G C 0.786 175.672 174.900 -0.024 0.000 1.002 138 G CA 0.855 45.944 45.100 -0.019 0.000 0.729 138 G HN 1.697 nan 8.290 nan 0.000 0.517 139 G N -1.039 107.741 108.800 -0.033 0.000 2.160 139 G HA2 -0.297 3.666 3.960 0.005 0.000 0.251 139 G HA3 -0.297 3.666 3.960 0.005 0.000 0.251 139 G C 1.049 175.926 174.900 -0.038 0.000 1.008 139 G CA 1.261 46.337 45.100 -0.041 0.000 0.724 139 G HN 0.825 nan 8.290 nan 0.000 0.514 140 K N -0.091 120.276 120.400 -0.054 0.000 2.400 140 K HA 0.079 4.402 4.320 0.005 0.000 0.194 140 K C 2.093 178.593 176.600 -0.167 0.000 1.033 140 K CA 1.542 57.781 56.287 -0.080 0.000 1.021 140 K CB 0.126 32.589 32.500 -0.062 0.000 0.808 140 K HN 0.721 nan 8.250 nan 0.000 0.505 141 T N -2.007 112.422 114.554 -0.208 0.000 2.709 141 T HA 0.330 4.683 4.350 0.005 0.000 0.174 141 T C 0.478 174.729 174.700 -0.748 0.000 0.774 141 T CA -0.324 61.479 62.100 -0.495 0.000 1.309 141 T CB -0.088 68.634 68.868 -0.243 0.000 2.586 141 T HN -0.108 nan 8.240 nan 0.000 0.401 142 F N -0.736 119.254 119.950 0.066 0.000 2.661 142 F HA 0.663 5.193 4.527 0.005 0.000 0.347 142 F C 1.215 177.047 175.800 0.054 0.000 1.086 142 F CA -1.472 56.596 58.000 0.114 0.000 1.016 142 F CB 0.726 39.736 39.000 0.017 0.000 1.368 142 F HN 0.161 nan 8.300 nan 0.000 0.505 143 I N 0.409 121.125 120.570 0.242 0.000 2.394 143 I HA 0.012 4.185 4.170 0.005 0.000 0.251 143 I C -0.014 176.112 176.117 0.016 0.000 1.136 143 I CA 1.330 62.633 61.300 0.005 0.000 1.425 143 I CB 0.048 38.016 38.000 -0.052 0.000 1.079 143 I HN 0.097 nan 8.210 nan 0.000 0.425 144 V N 0.884 120.828 119.914 0.051 0.000 2.623 144 V HA 0.711 4.834 4.120 0.005 0.000 0.304 144 V C 0.319 176.451 176.094 0.063 0.000 1.054 144 V CA -0.338 61.977 62.300 0.025 0.000 0.882 144 V CB 0.592 32.401 31.823 -0.024 0.000 1.002 144 V HN 0.588 nan 8.190 nan 0.000 0.424 145 G N 4.845 113.683 108.800 0.063 0.000 2.645 145 G HA2 -0.190 3.773 3.960 0.005 0.000 0.246 145 G HA3 -0.190 3.773 3.960 0.005 0.000 0.246 145 G C 0.060 175.051 174.900 0.152 0.000 1.322 145 G CA 0.432 45.579 45.100 0.078 0.000 0.898 145 G HN 1.140 nan 8.290 nan 0.000 0.573 146 D N -0.081 120.411 120.400 0.153 0.000 2.462 146 D HA 0.203 4.847 4.640 0.005 0.000 0.221 146 D C 0.879 177.367 176.300 0.313 0.000 1.173 146 D CA 0.840 54.988 54.000 0.247 0.000 0.831 146 D CB -0.021 40.862 40.800 0.138 0.000 1.001 146 D HN 1.018 nan 8.370 nan 0.000 0.499 147 Q N -0.351 119.508 119.800 0.098 0.000 2.394 147 Q HA 0.436 4.779 4.340 0.005 0.000 0.273 147 Q C -0.702 174.838 176.000 -0.766 0.000 1.089 147 Q CA -1.126 54.528 55.803 -0.250 0.000 0.812 147 Q CB 2.108 30.770 28.738 -0.128 0.000 1.353 147 Q HN 0.109 nan 8.270 nan 0.000 0.438 148 I N 2.290 122.059 120.570 -1.335 0.000 2.754 148 I HA 0.126 4.299 4.170 0.005 0.000 0.285 148 I C -0.303 175.518 176.117 -0.493 0.000 1.166 148 I CA 0.468 61.032 61.300 -1.227 0.000 1.417 148 I CB 0.840 38.233 38.000 -1.011 0.000 1.382 148 I HN 0.949 nan 8.210 nan 0.000 0.588 149 S N 4.879 120.353 115.700 -0.376 0.000 2.704 149 S HA 0.357 4.831 4.470 0.005 0.000 0.296 149 S C 0.503 175.004 174.600 -0.165 0.000 1.138 149 S CA -0.639 57.419 58.200 -0.237 0.000 0.875 149 S CB 1.109 64.112 63.200 -0.329 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.500 150 F N 0.100 119.995 119.950 -0.092 0.000 2.269 150 F HA 0.259 4.789 4.527 0.005 0.000 0.301 150 F C 2.167 177.942 175.800 -0.041 0.000 1.082 150 F CA 0.679 58.670 58.000 -0.016 0.000 1.360 150 F CB -1.020 37.873 39.000 -0.179 0.000 1.041 150 F HN 0.639 nan 8.300 nan 0.000 0.512 151 A N 0.648 122.993 122.820 -0.792 0.000 2.015 151 A HA -0.144 4.179 4.320 0.005 0.000 0.219 151 A C 2.018 179.473 177.584 -0.215 0.000 1.163 151 A CA 1.672 53.412 52.037 -0.495 0.000 0.646 151 A CB -0.914 17.734 19.000 -0.587 0.000 0.806 151 A HN 0.461 nan 8.150 nan 0.000 0.448 152 D N -1.050 119.216 120.400 -0.223 0.000 2.097 152 D HA -0.160 4.484 4.640 0.005 0.000 0.195 152 D C 1.639 177.821 176.300 -0.197 0.000 0.989 152 D CA 1.488 55.396 54.000 -0.153 0.000 0.827 152 D CB -0.273 40.352 40.800 -0.292 0.000 0.966 152 D HN 0.597 nan 8.370 nan 0.000 0.456 153 Y N 1.049 121.312 120.300 -0.060 0.000 2.224 153 Y HA -0.137 4.417 4.550 0.005 0.000 0.289 153 Y C 2.287 178.157 175.900 -0.050 0.000 1.146 153 Y CA 0.817 58.879 58.100 -0.063 0.000 1.182 153 Y CB -0.567 37.841 38.460 -0.087 0.000 0.983 153 Y HN -0.050 nan 8.280 nan 0.000 0.524 154 N N 0.402 119.157 118.700 0.092 0.000 2.142 154 N HA -0.141 4.602 4.740 0.005 0.000 0.186 154 N C 1.815 177.301 175.510 -0.039 0.000 1.023 154 N CA 0.922 53.991 53.050 0.031 0.000 0.852 154 N CB -0.461 38.048 38.487 0.037 0.000 0.998 154 N HN 0.303 nan 8.380 nan 0.000 0.424 155 L N 0.420 121.590 121.223 -0.089 0.000 2.046 155 L HA -0.002 4.341 4.340 0.005 0.000 0.208 155 L C 2.084 178.907 176.870 -0.078 0.000 1.077 155 L CA 1.291 56.018 54.840 -0.188 0.000 0.747 155 L CB -1.065 40.860 42.059 -0.225 0.000 0.896 155 L HN 0.240 nan 8.230 nan 0.000 0.432 156 L N -0.051 121.178 121.223 0.010 0.000 2.012 156 L HA -0.248 4.095 4.340 0.005 0.000 0.210 156 L C 2.174 179.056 176.870 0.021 0.000 1.073 156 L CA 2.397 57.246 54.840 0.015 0.000 0.748 156 L CB -1.033 40.994 42.059 -0.053 0.000 0.891 156 L HN 0.531 nan 8.230 nan 0.000 0.431 157 D N -1.152 119.268 120.400 0.034 0.000 2.117 157 D HA -0.247 4.396 4.640 0.005 0.000 0.197 157 D C 2.169 178.472 176.300 0.006 0.000 0.987 157 D CA 1.430 55.461 54.000 0.052 0.000 0.829 157 D CB -0.161 40.678 40.800 0.065 0.000 0.961 157 D HN 0.318 nan 8.370 nan 0.000 0.460 158 L N 0.111 121.314 121.223 -0.033 0.000 2.042 158 L HA -0.110 4.233 4.340 0.005 0.000 0.210 158 L C 2.131 179.037 176.870 0.059 0.000 1.076 158 L CA 1.529 56.351 54.840 -0.030 0.000 0.749 158 L CB -0.422 41.564 42.059 -0.122 0.000 0.893 158 L HN 0.202 nan 8.230 nan 0.000 0.432 159 L N -1.545 119.673 121.223 -0.008 0.000 2.056 159 L HA -0.224 4.119 4.340 0.005 0.000 0.207 159 L C 2.503 179.425 176.870 0.088 0.000 1.078 159 L CA 1.155 56.013 54.840 0.031 0.000 0.749 159 L CB -0.613 41.457 42.059 0.018 0.000 0.901 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 L N 0.309 121.573 121.223 0.069 0.000 1.989 160 L HA -0.236 4.107 4.340 0.005 0.000 0.211 160 L C 2.596 179.511 176.870 0.075 0.000 1.071 160 L CA 1.670 56.559 54.840 0.082 0.000 0.749 160 L CB -0.567 41.551 42.059 0.099 0.000 0.890 160 L HN 0.350 nan 8.230 nan 0.000 0.431 161 I N -3.402 117.178 120.570 0.017 0.000 2.614 161 I HA -0.247 3.927 4.170 0.005 0.000 0.258 161 I C 2.082 178.158 176.117 -0.069 0.000 1.189 161 I CA 1.482 62.741 61.300 -0.068 0.000 1.462 161 I CB -0.630 37.196 38.000 -0.290 0.000 1.092 161 I HN 0.235 nan 8.210 nan 0.000 0.442 162 H N 1.192 120.265 119.070 0.003 0.000 2.470 162 H HA 0.077 4.635 4.556 0.002 0.000 0.289 162 H C 2.042 177.444 175.328 0.122 0.000 1.033 162 H CA 1.089 57.201 56.048 0.106 0.000 1.331 162 H CB 0.185 30.005 29.762 0.097 0.000 1.414 162 H HN 0.358 nan 8.280 nan 0.000 0.545 163 E N 0.120 120.433 120.200 0.188 0.000 2.274 163 E HA -0.089 4.265 4.350 0.005 0.000 0.194 163 E C 2.017 178.690 176.600 0.121 0.000 0.996 163 E CA 0.588 57.076 56.400 0.146 0.000 0.840 163 E CB 0.214 29.984 29.700 0.117 0.000 0.772 163 E HN 0.303 nan 8.360 nan 0.000 0.491 164 V N 1.174 121.154 119.914 0.109 0.000 2.407 164 V HA -0.188 3.935 4.120 0.005 0.000 0.245 164 V C 2.299 178.459 176.094 0.109 0.000 1.041 164 V CA 0.984 63.341 62.300 0.094 0.000 1.040 164 V CB -0.254 31.618 31.823 0.081 0.000 0.671 164 V HN 0.167 nan 8.190 nan 0.000 0.455 165 L N 0.537 121.839 121.223 0.131 0.000 2.072 165 L HA 0.227 4.571 4.340 0.005 0.000 0.205 165 L C 1.285 178.238 176.870 0.138 0.000 1.079 165 L CA 1.996 56.921 54.840 0.141 0.000 0.752 165 L CB -0.261 41.886 42.059 0.147 0.000 0.906 165 L HN 0.206 nan 8.230 nan 0.000 0.436 166 A N -0.166 122.753 122.820 0.166 0.000 3.030 166 A HA 0.584 4.907 4.320 0.005 0.000 0.335 166 A C -2.547 175.118 177.584 0.135 0.000 1.089 166 A CA -1.246 50.883 52.037 0.154 0.000 0.807 166 A CB -0.390 18.730 19.000 0.200 0.000 1.099 166 A HN 0.080 nan 8.150 nan 0.000 0.474 167 P HA 0.194 nan 4.420 nan 0.000 0.260 167 P C 1.239 178.591 177.300 0.088 0.000 1.172 167 P CA 2.388 65.542 63.100 0.091 0.000 0.760 167 P CB 0.624 32.367 31.700 0.071 0.000 0.773 168 G N 2.470 111.323 108.800 0.089 0.000 2.175 168 G HA2 -0.375 3.588 3.960 0.005 0.000 0.244 168 G HA3 -0.375 3.588 3.960 0.005 0.000 0.244 168 G C 1.188 176.149 174.900 0.102 0.000 0.982 168 G CA 0.152 45.300 45.100 0.081 0.000 0.641 168 G HN 0.683 nan 8.290 nan 0.000 0.527 169 C N -0.715 118.668 119.300 0.138 0.000 2.410 169 C HA 0.264 4.727 4.460 0.005 0.000 0.281 169 C C 2.298 177.439 174.990 0.253 0.000 1.318 169 C CA 1.167 60.295 59.018 0.184 0.000 1.776 169 C CB -1.063 26.801 27.740 0.207 0.000 1.942 169 C HN 0.298 nan 8.230 nan 0.000 0.508 170 L N 1.327 122.678 121.223 0.215 0.000 2.591 170 L HA 0.145 4.489 4.340 0.005 0.000 0.228 170 L C 1.784 178.760 176.870 0.176 0.000 1.133 170 L CA 1.205 56.203 54.840 0.264 0.000 0.880 170 L CB -0.981 41.188 42.059 0.183 0.000 1.033 170 L HN 0.267 nan 8.230 nan 0.000 0.450 171 D N 0.055 120.511 120.400 0.093 0.000 2.218 171 D HA -0.086 4.557 4.640 0.005 0.000 0.204 171 D C 2.093 178.355 176.300 -0.063 0.000 0.976 171 D CA 1.245 55.258 54.000 0.022 0.000 0.853 171 D CB 0.207 41.014 40.800 0.011 0.000 0.939 171 D HN 0.290 nan 8.370 nan 0.000 0.481 172 A N -0.511 122.210 122.820 -0.167 0.000 2.208 172 A HA 0.068 4.391 4.320 0.005 0.000 0.209 172 A C 0.122 177.214 177.584 -0.820 0.000 1.161 172 A CA 0.147 51.878 52.037 -0.509 0.000 0.782 172 A CB -0.205 18.376 19.000 -0.699 0.000 0.816 172 A HN 0.075 nan 8.150 nan 0.000 0.477 173 F N -0.967 118.989 119.950 0.009 0.000 2.552 173 F HA 0.366 4.893 4.527 -0.001 0.000 0.369 173 F C -2.074 173.731 175.800 0.009 0.000 1.112 173 F CA -2.312 55.691 58.000 0.005 0.000 1.129 173 F CB 1.515 40.520 39.000 0.009 0.000 1.360 173 F HN -0.049 nan 8.300 nan 0.000 0.473 174 P HA -0.198 nan 4.420 nan 0.000 0.215 174 P C 1.868 179.218 177.300 0.082 0.000 1.157 174 P CA 1.174 64.314 63.100 0.067 0.000 0.874 174 P CB 0.436 32.153 31.700 0.027 0.000 0.790 175 L N -1.423 119.851 121.223 0.085 0.000 2.017 175 L HA -0.118 4.226 4.340 0.005 0.000 0.208 175 L C 2.495 179.410 176.870 0.075 0.000 1.073 175 L CA 1.663 56.538 54.840 0.058 0.000 0.745 175 L CB -1.782 40.291 42.059 0.023 0.000 0.894 175 L HN -0.051 nan 8.230 nan 0.000 0.432 176 L N -1.750 119.527 121.223 0.089 0.000 2.083 176 L HA -0.210 4.134 4.340 0.005 0.000 0.209 176 L C 2.691 179.656 176.870 0.158 0.000 1.083 176 L CA 1.239 56.129 54.840 0.084 0.000 0.752 176 L CB -0.543 41.544 42.059 0.047 0.000 0.899 176 L HN 0.272 nan 8.230 nan 0.000 0.433 177 S N -0.314 115.473 115.700 0.144 0.000 2.356 177 S HA -0.182 4.291 4.470 0.005 0.000 0.223 177 S C 2.123 176.781 174.600 0.097 0.000 1.032 177 S CA 1.333 59.603 58.200 0.118 0.000 1.005 177 S CB -0.084 63.175 63.200 0.099 0.000 0.867 177 S HN 0.451 nan 8.310 nan 0.000 0.449 178 A N -0.154 122.720 122.820 0.090 0.000 1.969 178 A HA -0.034 4.289 4.320 0.005 0.000 0.218 178 A C 1.989 179.621 177.584 0.080 0.000 1.169 178 A CA 1.587 53.663 52.037 0.064 0.000 0.635 178 A CB -1.059 17.968 19.000 0.046 0.000 0.810 178 A HN 0.771 nan 8.150 nan 0.000 0.445 179 Y N 0.543 120.822 120.300 -0.034 0.000 2.145 179 Y HA -0.182 4.372 4.550 0.006 0.000 0.286 179 Y C 2.272 178.143 175.900 -0.048 0.000 1.145 179 Y CA 2.008 60.072 58.100 -0.060 0.000 1.148 179 Y CB -0.344 38.082 38.460 -0.057 0.000 0.981 179 Y HN 0.058 nan 8.280 nan 0.000 0.507 180 V N 0.255 120.212 119.914 0.071 0.000 2.343 180 V HA -0.282 3.841 4.120 0.005 0.000 0.247 180 V C 2.585 178.639 176.094 -0.067 0.000 1.051 180 V CA 2.017 64.297 62.300 -0.032 0.000 1.036 180 V CB -1.522 30.335 31.823 0.057 0.000 0.654 180 V HN 0.651 nan 8.190 nan 0.000 0.451 181 G N -0.663 108.122 108.800 -0.026 0.000 2.402 181 G HA2 -0.276 3.687 3.960 0.005 0.000 0.216 181 G HA3 -0.276 3.687 3.960 0.005 0.000 0.216 181 G C 1.700 176.565 174.900 -0.059 0.000 1.162 181 G CA 0.906 45.989 45.100 -0.028 0.000 0.777 181 G HN 0.431 nan 8.290 nan 0.000 0.539 182 R N -0.117 120.332 120.500 -0.085 0.000 2.070 182 R HA 0.070 4.413 4.340 0.005 0.000 0.232 182 R C 2.599 178.815 176.300 -0.140 0.000 1.138 182 R CA 1.187 57.221 56.100 -0.110 0.000 0.936 182 R CB -0.420 29.800 30.300 -0.134 0.000 0.839 182 R HN 0.348 nan 8.270 nan 0.000 0.429 183 L N 0.160 121.242 121.223 -0.236 0.000 2.083 183 L HA -0.134 4.209 4.340 0.005 0.000 0.209 183 L C 2.358 179.159 176.870 -0.116 0.000 1.083 183 L CA 1.308 56.016 54.840 -0.221 0.000 0.752 183 L CB -0.368 41.442 42.059 -0.415 0.000 0.899 183 L HN 0.264 nan 8.230 nan 0.000 0.433 184 S N -0.065 115.572 115.700 -0.106 0.000 2.469 184 S HA -0.078 4.396 4.470 0.005 0.000 0.238 184 S C 1.923 176.504 174.600 -0.031 0.000 0.998 184 S CA 1.000 59.167 58.200 -0.055 0.000 0.957 184 S CB -0.091 63.081 63.200 -0.046 0.000 0.764 184 S HN 0.491 nan 8.310 nan 0.000 0.514 185 A N 1.073 123.873 122.820 -0.035 0.000 2.178 185 A HA 0.188 4.512 4.320 0.005 0.000 0.211 185 A C 0.895 178.477 177.584 -0.002 0.000 1.157 185 A CA -0.156 51.870 52.037 -0.017 0.000 0.780 185 A CB -0.059 18.928 19.000 -0.022 0.000 0.828 185 A HN 0.326 nan 8.150 nan 0.000 0.476 186 R N 0.678 121.179 120.500 0.002 0.000 2.486 186 R HA 0.083 4.426 4.340 0.005 0.000 0.303 186 R C -1.738 174.583 176.300 0.036 0.000 0.958 186 R CA -0.995 55.121 56.100 0.027 0.000 1.077 186 R CB 0.089 30.416 30.300 0.045 0.000 0.921 186 R HN 0.172 nan 8.270 nan 0.000 0.406 187 P HA -0.309 nan 4.420 nan 0.000 0.216 187 P C 0.568 177.900 177.300 0.052 0.000 1.167 187 P CA 1.634 64.756 63.100 0.038 0.000 0.933 187 P CB 0.182 31.903 31.700 0.035 0.000 0.793 188 K N -1.450 118.986 120.400 0.061 0.000 2.097 188 K HA -0.137 4.186 4.320 0.005 0.000 0.206 188 K C 2.013 178.677 176.600 0.107 0.000 1.049 188 K CA 1.042 57.376 56.287 0.078 0.000 0.933 188 K CB -0.818 31.722 32.500 0.067 0.000 0.717 188 K HN 0.044 nan 8.250 nan 0.000 0.442 189 L N 1.927 123.207 121.223 0.095 0.000 2.056 189 L HA -0.133 4.211 4.340 0.005 0.000 0.207 189 L C 2.203 179.135 176.870 0.104 0.000 1.078 189 L CA 1.773 56.683 54.840 0.116 0.000 0.749 189 L CB -0.454 41.665 42.059 0.100 0.000 0.901 189 L HN 0.010 nan 8.230 nan 0.000 0.433 190 K N -0.555 119.879 120.400 0.057 0.000 2.063 190 K HA -0.193 4.131 4.320 0.005 0.000 0.208 190 K C 1.952 178.570 176.600 0.030 0.000 1.048 190 K CA 1.521 57.823 56.287 0.024 0.000 0.928 190 K CB -0.233 32.277 32.500 0.018 0.000 0.713 190 K HN 0.419 nan 8.250 nan 0.000 0.442 191 A N 0.623 123.480 122.820 0.063 0.000 1.902 191 A HA -0.151 4.172 4.320 0.005 0.000 0.217 191 A C 1.989 179.625 177.584 0.086 0.000 1.181 191 A CA 1.325 53.402 52.037 0.065 0.000 0.623 191 A CB -0.765 18.282 19.000 0.079 0.000 0.818 191 A HN 0.544 nan 8.150 nan 0.000 0.443 192 F N 0.576 120.519 119.950 -0.011 0.000 2.113 192 F HA -0.078 4.452 4.527 0.005 0.000 0.297 192 F C 1.836 177.579 175.800 -0.094 0.000 1.103 192 F CA 1.575 59.573 58.000 -0.003 0.000 1.248 192 F CB -0.292 38.727 39.000 0.031 0.000 0.999 192 F HN 0.120 nan 8.300 nan 0.000 0.475 193 L N -0.063 121.009 121.223 -0.251 0.000 2.191 193 L HA -0.168 4.175 4.340 0.005 0.000 0.212 193 L C 2.484 179.175 176.870 -0.298 0.000 1.103 193 L CA 1.094 55.580 54.840 -0.590 0.000 0.769 193 L CB -0.939 40.896 42.059 -0.374 0.000 0.908 193 L HN 0.294 nan 8.230 nan 0.000 0.438 194 A N -0.777 121.958 122.820 -0.142 0.000 2.195 194 A HA 0.057 4.381 4.320 0.005 0.000 0.210 194 A C 1.318 178.876 177.584 -0.044 0.000 1.165 194 A CA 0.349 52.353 52.037 -0.054 0.000 0.806 194 A CB -0.178 18.807 19.000 -0.025 0.000 0.847 194 A HN 0.398 nan 8.150 nan 0.000 0.482 195 S N -0.150 115.494 115.700 -0.093 0.000 2.585 195 S HA 0.314 4.788 4.470 0.005 0.000 0.273 195 S C -1.656 172.912 174.600 -0.053 0.000 1.339 195 S CA -0.804 57.353 58.200 -0.071 0.000 1.028 195 S CB 0.872 64.022 63.200 -0.083 0.000 0.906 195 S HN 0.060 nan 8.310 nan 0.000 0.528 196 P HA -0.155 nan 4.420 nan 0.000 0.218 196 P C 1.366 178.654 177.300 -0.020 0.000 1.148 196 P CA 1.543 64.633 63.100 -0.016 0.000 0.822 196 P CB -0.119 31.575 31.700 -0.010 0.000 0.784 197 E N -1.742 118.443 120.200 -0.026 0.000 2.338 197 E HA -0.226 4.127 4.350 0.005 0.000 0.197 197 E C 1.641 178.239 176.600 -0.003 0.000 1.007 197 E CA 0.792 57.196 56.400 0.005 0.000 0.849 197 E CB -0.620 29.108 29.700 0.048 0.000 0.774 197 E HN 0.300 nan 8.360 nan 0.000 0.506 198 Y N 0.328 120.469 120.300 -0.264 0.000 2.382 198 Y HA 0.091 4.644 4.550 0.005 0.000 0.292 198 Y C 2.091 177.908 175.900 -0.139 0.000 1.151 198 Y CA 0.643 58.566 58.100 -0.296 0.000 1.198 198 Y CB 0.063 38.112 38.460 -0.685 0.000 1.195 198 Y HN -0.103 nan 8.280 nan 0.000 0.530 199 V N 1.587 121.533 119.914 0.053 0.000 2.392 199 V HA -0.286 3.837 4.120 0.005 0.000 0.249 199 V C 1.161 177.219 176.094 -0.060 0.000 1.059 199 V CA 2.126 64.434 62.300 0.014 0.000 1.051 199 V CB -0.683 31.174 31.823 0.055 0.000 0.658 199 V HN 0.448 nan 8.190 nan 0.000 0.455 200 N N -0.076 118.594 118.700 -0.050 0.000 2.449 200 N HA 0.126 4.869 4.740 0.005 0.000 0.191 200 N C -0.138 175.340 175.510 -0.052 0.000 1.161 200 N CA 0.191 53.216 53.050 -0.041 0.000 0.863 200 N CB 0.084 38.558 38.487 -0.020 0.000 0.980 200 N HN 0.281 nan 8.380 nan 0.000 0.458 201 L N 1.871 123.037 121.223 -0.093 0.000 2.317 201 L HA 0.475 4.819 4.340 0.005 0.000 0.281 201 L C -2.018 174.789 176.870 -0.105 0.000 1.024 201 L CA -2.250 52.543 54.840 -0.080 0.000 0.810 201 L CB 1.437 43.451 42.059 -0.076 0.000 1.240 201 L HN -0.055 nan 8.230 nan 0.000 0.427 202 P HA 0.243 nan 4.420 nan 0.000 0.274 202 P C 0.987 178.254 177.300 -0.054 0.000 1.246 202 P CA -0.236 62.826 63.100 -0.064 0.000 0.795 202 P CB 1.184 32.853 31.700 -0.051 0.000 1.006 203 I N 0.205 120.748 120.570 -0.045 0.000 2.233 203 I HA -0.168 4.006 4.170 0.005 0.000 0.243 203 I C 0.875 177.028 176.117 0.060 0.000 1.093 203 I CA 1.451 62.749 61.300 -0.002 0.000 1.380 203 I CB -0.367 37.648 38.000 0.025 0.000 1.067 203 I HN 0.427 nan 8.210 nan 0.000 0.413 204 N N -0.688 118.023 118.700 0.019 0.000 2.453 204 N HA 0.350 5.093 4.740 0.005 0.000 0.290 204 N C 0.656 176.172 175.510 0.011 0.000 1.250 204 N CA -0.169 52.903 53.050 0.038 0.000 0.815 204 N CB 1.210 39.609 38.487 -0.146 0.000 1.381 204 N HN -0.043 nan 8.380 nan 0.000 0.510 205 G N -0.440 108.430 108.800 0.117 0.000 2.712 205 G HA2 -0.155 3.808 3.960 0.005 0.000 0.212 205 G HA3 -0.155 3.808 3.960 0.005 0.000 0.212 205 G C 0.630 175.528 174.900 -0.003 0.000 1.142 205 G CA 0.318 45.439 45.100 0.035 0.000 0.789 205 G HN 0.696 nan 8.290 nan 0.000 0.535 206 N N -0.530 118.127 118.700 -0.072 0.000 2.203 206 N HA 0.205 4.948 4.740 0.005 0.000 0.207 206 N C 1.436 176.834 175.510 -0.187 0.000 1.130 206 N CA 0.326 53.300 53.050 -0.128 0.000 0.861 206 N CB 0.053 38.435 38.487 -0.175 0.000 1.005 206 N HN 0.299 nan 8.380 nan 0.000 0.507 207 G N 0.107 108.800 108.800 -0.178 0.000 2.184 207 G HA2 -0.321 3.642 3.960 0.005 0.000 0.264 207 G HA3 -0.321 3.642 3.960 0.005 0.000 0.264 207 G C -0.206 174.548 174.900 -0.243 0.000 0.975 207 G CA 0.484 45.480 45.100 -0.174 0.000 0.642 207 G HN 0.496 nan 8.290 nan 0.000 0.536 208 K N 0.405 120.596 120.400 -0.349 0.000 2.098 208 K HA 0.643 4.967 4.320 0.005 0.000 0.261 208 K C 0.524 176.914 176.600 -0.349 0.000 0.987 208 K CA -0.060 55.931 56.287 -0.492 0.000 0.916 208 K CB 1.099 33.153 32.500 -0.744 0.000 1.039 208 K HN 0.694 nan 8.250 nan 0.000 0.455 209 Q N 0.000 119.631 119.800 -0.281 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 209 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481