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 3g43_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTAK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.312 176.300 0.020 0.000 2.045 2 D CA 0.000 54.009 54.000 0.016 0.000 0.868 2 D CB 0.000 40.811 40.800 0.019 0.000 0.688 3 Q N 0.601 120.414 119.800 0.021 0.000 2.298 3 Q HA 0.634 4.974 4.340 -0.000 0.000 0.181 3 Q C -0.188 175.836 176.000 0.040 0.000 1.004 3 Q CA -1.166 54.653 55.803 0.027 0.000 1.050 3 Q CB 1.754 30.505 28.738 0.021 0.000 1.254 3 Q HN 0.429 nan 8.270 nan 0.000 0.531 4 L N 1.943 123.194 121.223 0.047 0.000 2.324 4 L HA 0.277 4.616 4.340 -0.000 0.000 0.274 4 L C 0.087 176.986 176.870 0.049 0.000 1.012 4 L CA -0.578 54.303 54.840 0.068 0.000 0.859 4 L CB 1.345 43.463 42.059 0.099 0.000 1.224 4 L HN 0.741 nan 8.230 nan 0.000 0.429 5 T N -1.771 112.799 114.554 0.027 0.000 2.802 5 T HA 0.082 4.432 4.350 -0.000 0.000 0.305 5 T C 0.980 175.696 174.700 0.027 0.000 1.053 5 T CA -0.483 61.628 62.100 0.017 0.000 1.058 5 T CB 1.100 69.967 68.868 -0.001 0.000 0.988 5 T HN 0.579 nan 8.240 nan 0.000 0.539 6 E N -0.024 120.192 120.200 0.026 0.000 2.204 6 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 6 E C 2.015 178.629 176.600 0.025 0.000 0.989 6 E CA 0.916 57.338 56.400 0.037 0.000 0.824 6 E CB 0.007 29.724 29.700 0.028 0.000 0.756 6 E HN 0.894 nan 8.360 nan 0.000 0.477 7 E N 1.024 121.225 120.200 0.000 0.000 2.107 7 E HA -0.237 4.113 4.350 -0.000 0.000 0.191 7 E C 2.139 178.706 176.600 -0.055 0.000 0.982 7 E CA 0.826 57.214 56.400 -0.020 0.000 0.809 7 E CB 0.165 29.849 29.700 -0.026 0.000 0.756 7 E HN 0.004 nan 8.360 nan 0.000 0.459 8 Q N 0.946 120.697 119.800 -0.081 0.000 2.084 8 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 8 Q C 2.012 177.882 176.000 -0.217 0.000 0.978 8 Q CA 1.622 57.293 55.803 -0.219 0.000 0.844 8 Q CB -0.231 28.401 28.738 -0.177 0.000 0.898 8 Q HN 0.432 nan 8.270 nan 0.000 0.426 9 I N 0.031 120.626 120.570 0.042 0.000 2.226 9 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 9 I C 2.167 178.447 176.117 0.272 0.000 1.100 9 I CA 1.027 62.494 61.300 0.280 0.000 1.374 9 I CB -0.572 37.587 38.000 0.265 0.000 1.057 9 I HN 0.260 nan 8.210 nan 0.000 0.413 10 A N 0.543 123.424 122.820 0.103 0.000 1.902 10 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 10 A C 2.203 179.824 177.584 0.061 0.000 1.181 10 A CA 1.728 53.796 52.037 0.052 0.000 0.623 10 A CB -0.563 18.443 19.000 0.011 0.000 0.818 10 A HN 0.462 nan 8.150 nan 0.000 0.443 11 E N -1.108 119.094 120.200 0.004 0.000 2.106 11 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 11 E C 1.683 178.389 176.600 0.177 0.000 0.984 11 E CA 1.005 57.406 56.400 0.001 0.000 0.806 11 E CB -0.278 29.334 29.700 -0.146 0.000 0.750 11 E HN 0.795 nan 8.360 nan 0.000 0.458 12 F N 0.988 121.110 119.950 0.287 0.000 2.186 12 F HA -0.152 4.375 4.527 0.000 0.000 0.299 12 F C 2.473 178.635 175.800 0.603 0.000 1.090 12 F CA 0.385 58.671 58.000 0.477 0.000 1.307 12 F CB 0.120 39.398 39.000 0.464 0.000 1.019 12 F HN -0.083 nan 8.300 nan 0.000 0.489 13 K N 1.168 121.865 120.400 0.494 0.000 2.097 13 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 13 K C 1.758 178.427 176.600 0.116 0.000 1.049 13 K CA 1.443 57.707 56.287 -0.038 0.000 0.933 13 K CB -0.361 31.896 32.500 -0.405 0.000 0.717 13 K HN 0.243 nan 8.250 nan 0.000 0.442 14 E N -0.798 119.498 120.200 0.159 0.000 2.110 14 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 14 E C 1.664 178.379 176.600 0.192 0.000 0.988 14 E CA 1.083 57.561 56.400 0.130 0.000 0.804 14 E CB -0.137 29.626 29.700 0.104 0.000 0.745 14 E HN 0.409 nan 8.360 nan 0.000 0.458 15 A N 0.459 123.484 122.820 0.342 0.000 1.897 15 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 15 A C 1.956 179.752 177.584 0.355 0.000 1.181 15 A CA 0.982 53.277 52.037 0.429 0.000 0.620 15 A CB -0.818 18.581 19.000 0.664 0.000 0.821 15 A HN 0.484 nan 8.150 nan 0.000 0.443 16 F N 1.557 121.484 119.950 -0.039 0.000 2.091 16 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 16 F C 2.473 178.168 175.800 -0.175 0.000 1.103 16 F CA 2.102 59.745 58.000 -0.595 0.000 1.228 16 F CB -0.287 38.363 39.000 -0.583 0.000 0.984 16 F HN 0.197 nan 8.300 nan 0.000 0.477 17 S N 0.628 116.370 115.700 0.071 0.000 2.419 17 S HA -0.192 4.278 4.470 -0.000 0.000 0.235 17 S C 1.858 176.401 174.600 -0.095 0.000 1.019 17 S CA 1.210 59.402 58.200 -0.013 0.000 0.982 17 S CB -0.623 62.596 63.200 0.032 0.000 0.789 17 S HN 0.454 nan 8.310 nan 0.000 0.490 18 L N 0.298 121.474 121.223 -0.079 0.000 2.093 18 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 18 L C 1.621 178.287 176.870 -0.340 0.000 1.085 18 L CA 1.725 56.443 54.840 -0.204 0.000 0.755 18 L CB -0.345 41.561 42.059 -0.255 0.000 0.904 18 L HN 0.212 nan 8.230 nan 0.000 0.435 19 F N -0.958 118.850 119.950 -0.237 0.000 2.387 19 F HA 0.044 4.571 4.527 0.000 0.000 0.294 19 F C 1.137 176.744 175.800 -0.321 0.000 1.093 19 F CA 0.403 58.247 58.000 -0.261 0.000 1.420 19 F CB -0.285 38.542 39.000 -0.289 0.000 1.086 19 F HN 0.033 nan 8.300 nan 0.000 0.531 20 D N 0.974 121.198 120.400 -0.295 0.000 2.600 20 D HA 0.008 4.647 4.640 -0.000 0.000 0.226 20 D C 1.276 177.493 176.300 -0.139 0.000 1.119 20 D CA 0.191 54.023 54.000 -0.280 0.000 1.051 20 D CB 0.107 40.673 40.800 -0.389 0.000 1.106 20 D HN -0.101 nan 8.370 nan 0.000 0.491 21 K N 1.326 121.663 120.400 -0.105 0.000 2.074 21 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 21 K C 1.074 177.641 176.600 -0.054 0.000 1.048 21 K CA 1.322 57.562 56.287 -0.080 0.000 0.926 21 K CB -0.159 32.300 32.500 -0.069 0.000 0.713 21 K HN 0.525 nan 8.250 nan 0.000 0.444 22 D N -0.989 119.386 120.400 -0.042 0.000 2.328 22 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 22 D C 0.921 177.213 176.300 -0.013 0.000 1.072 22 D CA 0.569 54.555 54.000 -0.024 0.000 0.850 22 D CB -0.242 40.549 40.800 -0.015 0.000 0.922 22 D HN 0.218 nan 8.370 nan 0.000 0.516 23 G N 2.091 110.881 108.800 -0.016 0.000 2.258 23 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.274 23 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.274 23 G C 0.592 175.511 174.900 0.032 0.000 1.021 23 G CA 0.657 45.763 45.100 0.009 0.000 0.798 23 G HN 0.586 nan 8.290 nan 0.000 0.507 24 D N -0.516 119.904 120.400 0.034 0.000 2.340 24 D HA 0.309 4.949 4.640 -0.000 0.000 0.220 24 D C 1.751 178.102 176.300 0.086 0.000 1.039 24 D CA 0.588 54.615 54.000 0.046 0.000 0.866 24 D CB -0.575 40.245 40.800 0.032 0.000 0.913 24 D HN 1.513 nan 8.370 nan 0.000 0.523 25 G N 0.149 109.038 108.800 0.147 0.000 2.176 25 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 25 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 25 G C 0.333 175.452 174.900 0.365 0.000 0.979 25 G CA 0.559 45.809 45.100 0.250 0.000 0.641 25 G HN 0.902 nan 8.290 nan 0.000 0.530 26 T N -1.654 113.045 114.554 0.241 0.000 2.916 26 T HA 0.729 5.079 4.350 -0.000 0.000 0.305 26 T C -0.429 174.287 174.700 0.026 0.000 1.119 26 T CA -0.857 61.368 62.100 0.208 0.000 1.008 26 T CB 2.467 71.410 68.868 0.124 0.000 1.129 26 T HN 0.567 nan 8.240 nan 0.000 0.480 27 I N 3.386 123.944 120.570 -0.020 0.000 2.336 27 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 27 I C 1.017 177.123 176.117 -0.018 0.000 0.991 27 I CA -0.631 60.604 61.300 -0.108 0.000 1.227 27 I CB 1.819 39.701 38.000 -0.196 0.000 1.366 27 I HN 0.968 nan 8.210 nan 0.000 0.466 28 T N -0.049 114.498 114.554 -0.012 0.000 2.936 28 T HA 0.228 4.578 4.350 -0.000 0.000 0.282 28 T C 1.299 176.005 174.700 0.010 0.000 1.003 28 T CA -0.129 61.974 62.100 0.006 0.000 1.005 28 T CB 1.526 70.398 68.868 0.007 0.000 1.097 28 T HN 0.712 nan 8.240 nan 0.000 0.532 29 T N -1.120 113.441 114.554 0.012 0.000 2.759 29 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 29 T C 1.775 176.487 174.700 0.019 0.000 1.042 29 T CA 1.351 63.460 62.100 0.015 0.000 1.140 29 T CB -0.493 68.382 68.868 0.011 0.000 0.864 29 T HN 0.725 nan 8.240 nan 0.000 0.455 30 K N 1.235 121.643 120.400 0.014 0.000 2.026 30 K HA -0.151 4.168 4.320 -0.000 0.000 0.208 30 K C 2.425 179.034 176.600 0.015 0.000 1.048 30 K CA 1.660 57.954 56.287 0.012 0.000 0.929 30 K CB -0.138 32.366 32.500 0.005 0.000 0.713 30 K HN 0.539 nan 8.250 nan 0.000 0.439 31 E N 0.470 120.679 120.200 0.016 0.000 2.072 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 31 E C 1.994 178.638 176.600 0.073 0.000 0.985 31 E CA 0.983 57.396 56.400 0.021 0.000 0.801 31 E CB -0.105 29.597 29.700 0.004 0.000 0.750 31 E HN 0.195 nan 8.360 nan 0.000 0.452 32 L N 0.915 122.198 121.223 0.100 0.000 2.083 32 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 32 L C 2.139 179.078 176.870 0.115 0.000 1.083 32 L CA 2.143 57.085 54.840 0.170 0.000 0.752 32 L CB -0.890 41.224 42.059 0.092 0.000 0.899 32 L HN 0.090 nan 8.230 nan 0.000 0.433 33 G N -1.517 107.320 108.800 0.061 0.000 2.446 33 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.217 33 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.217 33 G C 1.552 176.468 174.900 0.027 0.000 1.168 33 G CA 1.472 46.596 45.100 0.039 0.000 0.771 33 G HN 0.533 nan 8.290 nan 0.000 0.551 34 T N -1.092 113.471 114.554 0.014 0.000 2.867 34 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 34 T C 2.275 176.957 174.700 -0.031 0.000 1.057 34 T CA 1.528 63.622 62.100 -0.010 0.000 1.136 34 T CB -0.256 68.598 68.868 -0.023 0.000 0.874 34 T HN 0.022 nan 8.240 nan 0.000 0.466 35 V N 1.199 121.096 119.914 -0.029 0.000 2.379 35 V HA 0.005 4.125 4.120 -0.000 0.000 0.245 35 V C 2.819 178.890 176.094 -0.037 0.000 1.044 35 V CA 1.783 64.023 62.300 -0.099 0.000 1.036 35 V CB -0.603 31.087 31.823 -0.222 0.000 0.664 35 V HN 0.461 nan 8.190 nan 0.000 0.453 36 M N -0.754 118.872 119.600 0.042 0.000 2.132 36 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 36 M C 2.440 178.751 176.300 0.019 0.000 1.065 36 M CA 1.738 57.067 55.300 0.048 0.000 1.122 36 M CB -0.405 32.237 32.600 0.071 0.000 1.365 36 M HN 0.184 nan 8.290 nan 0.000 0.411 37 R N -0.162 120.346 120.500 0.013 0.000 2.148 37 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 37 R C 2.337 178.645 176.300 0.013 0.000 1.103 37 R CA 1.701 57.808 56.100 0.012 0.000 0.983 37 R CB -0.438 29.867 30.300 0.009 0.000 0.874 37 R HN 0.429 nan 8.270 nan 0.000 0.451 38 S N 0.292 115.982 115.700 -0.016 0.000 2.515 38 S HA 0.020 4.490 4.470 -0.000 0.000 0.231 38 S C 1.420 175.999 174.600 -0.034 0.000 0.987 38 S CA 0.523 58.700 58.200 -0.038 0.000 0.936 38 S CB 0.078 63.219 63.200 -0.098 0.000 0.766 38 S HN 0.241 nan 8.310 nan 0.000 0.528 39 L N 0.792 122.006 121.223 -0.015 0.000 3.017 39 L HA 0.448 4.788 4.340 -0.000 0.000 0.255 39 L C 1.594 178.483 176.870 0.032 0.000 1.247 39 L CA 0.125 54.959 54.840 -0.011 0.000 1.038 39 L CB -0.163 41.863 42.059 -0.055 0.000 1.380 39 L HN 0.524 nan 8.230 nan 0.000 0.548 40 G N -0.355 108.482 108.800 0.062 0.000 2.205 40 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 40 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 40 G C 0.358 175.266 174.900 0.013 0.000 0.980 40 G CA 0.046 45.166 45.100 0.033 0.000 0.632 40 G HN 0.440 nan 8.290 nan 0.000 0.533 41 Q N -0.639 119.170 119.800 0.015 0.000 2.185 41 Q HA 0.600 4.940 4.340 -0.000 0.000 0.225 41 Q C -0.106 175.903 176.000 0.015 0.000 0.983 41 Q CA -0.446 55.365 55.803 0.014 0.000 0.950 41 Q CB 0.934 29.683 28.738 0.019 0.000 1.176 41 Q HN 0.197 nan 8.270 nan 0.000 0.510 42 N N 0.945 119.653 118.700 0.013 0.000 2.697 42 N HA 0.213 4.953 4.740 -0.000 0.000 0.253 42 N C -2.659 172.858 175.510 0.012 0.000 1.604 42 N CA -1.056 52.002 53.050 0.012 0.000 0.772 42 N CB 0.716 39.208 38.487 0.008 0.000 1.267 42 N HN 0.279 nan 8.380 nan 0.000 0.510 43 P HA 0.130 nan 4.420 nan 0.000 0.271 43 P C 0.083 177.391 177.300 0.012 0.000 1.218 43 P CA -0.107 63.002 63.100 0.015 0.000 0.780 43 P CB 1.184 32.896 31.700 0.021 0.000 0.901 44 T N 0.534 115.093 114.554 0.009 0.000 2.849 44 T HA 0.040 4.390 4.350 -0.000 0.000 0.284 44 T C 1.463 176.167 174.700 0.008 0.000 1.004 44 T CA -0.390 61.715 62.100 0.007 0.000 1.021 44 T CB 0.335 69.206 68.868 0.005 0.000 1.013 44 T HN 0.294 nan 8.240 nan 0.000 0.527 45 E N 1.620 121.824 120.200 0.007 0.000 2.118 45 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 45 E C 2.224 178.828 176.600 0.006 0.000 0.992 45 E CA 1.503 57.907 56.400 0.007 0.000 0.804 45 E CB -0.734 28.969 29.700 0.006 0.000 0.741 45 E HN 0.728 nan 8.360 nan 0.000 0.458 46 A N 1.133 123.956 122.820 0.005 0.000 1.930 46 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 46 A C 2.061 179.647 177.584 0.003 0.000 1.175 46 A CA 1.474 53.513 52.037 0.003 0.000 0.627 46 A CB -0.377 18.625 19.000 0.002 0.000 0.815 46 A HN 0.207 nan 8.150 nan 0.000 0.443 47 E N -0.160 120.042 120.200 0.004 0.000 2.072 47 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 47 E C 1.944 178.547 176.600 0.005 0.000 0.985 47 E CA 0.996 57.398 56.400 0.004 0.000 0.801 47 E CB -0.257 29.447 29.700 0.006 0.000 0.750 47 E HN 0.612 nan 8.360 nan 0.000 0.452 48 L N 0.711 121.939 121.223 0.008 0.000 2.042 48 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 48 L C 2.736 179.610 176.870 0.006 0.000 1.076 48 L CA 1.220 56.067 54.840 0.010 0.000 0.749 48 L CB -0.358 41.710 42.059 0.014 0.000 0.893 48 L HN 0.159 nan 8.230 nan 0.000 0.432 49 Q N 0.410 120.213 119.800 0.005 0.000 2.061 49 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 49 Q C 1.776 177.776 176.000 -0.000 0.000 0.984 49 Q CA 2.030 57.835 55.803 0.003 0.000 0.846 49 Q CB -0.131 28.609 28.738 0.003 0.000 0.902 49 Q HN 0.387 nan 8.270 nan 0.000 0.421 50 D N -0.595 119.804 120.400 -0.002 0.000 2.144 50 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 50 D C 1.866 178.160 176.300 -0.009 0.000 0.984 50 D CA 1.341 55.338 54.000 -0.005 0.000 0.834 50 D CB -0.186 40.612 40.800 -0.005 0.000 0.955 50 D HN 0.400 nan 8.370 nan 0.000 0.465 51 M N -0.018 119.577 119.600 -0.009 0.000 2.117 51 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 51 M C 2.042 178.330 176.300 -0.021 0.000 1.065 51 M CA 0.895 56.184 55.300 -0.017 0.000 1.114 51 M CB 0.016 32.607 32.600 -0.014 0.000 1.361 51 M HN 0.001 nan 8.290 nan 0.000 0.408 52 I N 0.596 121.159 120.570 -0.012 0.000 2.202 52 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 52 I C 1.774 177.888 176.117 -0.004 0.000 1.091 52 I CA 1.679 62.976 61.300 -0.006 0.000 1.368 52 I CB -1.550 36.452 38.000 0.003 0.000 1.058 52 I HN 0.433 nan 8.210 nan 0.000 0.410 53 N N 0.528 119.225 118.700 -0.005 0.000 2.205 53 N HA -0.257 4.483 4.740 -0.000 0.000 0.186 53 N C 1.780 177.282 175.510 -0.013 0.000 1.015 53 N CA 1.040 54.087 53.050 -0.006 0.000 0.862 53 N CB -0.115 38.368 38.487 -0.006 0.000 0.986 53 N HN 0.440 nan 8.380 nan 0.000 0.429 54 E N 0.631 120.820 120.200 -0.019 0.000 2.153 54 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 54 E C 1.418 177.996 176.600 -0.037 0.000 0.988 54 E CA 0.813 57.196 56.400 -0.029 0.000 0.811 54 E CB 0.334 30.013 29.700 -0.034 0.000 0.746 54 E HN 0.152 nan 8.360 nan 0.000 0.466 55 V N 0.435 120.330 119.914 -0.032 0.000 3.125 55 V HA -0.042 4.078 4.120 -0.000 0.000 0.249 55 V C 0.687 176.775 176.094 -0.010 0.000 1.113 55 V CA 0.545 62.825 62.300 -0.034 0.000 1.106 55 V CB 0.095 31.903 31.823 -0.025 0.000 0.768 55 V HN 0.168 nan 8.190 nan 0.000 0.468 56 D N 1.395 121.797 120.400 0.003 0.000 2.429 56 D HA 0.247 4.887 4.640 -0.000 0.000 0.253 56 D C 1.230 177.530 176.300 0.001 0.000 1.294 56 D CA 0.640 54.648 54.000 0.013 0.000 1.063 56 D CB 1.078 41.888 40.800 0.016 0.000 1.096 56 D HN 0.241 nan 8.370 nan 0.000 0.516 57 A N 3.840 126.658 122.820 -0.004 0.000 1.930 57 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 57 A C 1.663 179.244 177.584 -0.006 0.000 1.175 57 A CA 1.410 53.440 52.037 -0.012 0.000 0.627 57 A CB -0.183 18.804 19.000 -0.022 0.000 0.815 57 A HN 0.614 nan 8.150 nan 0.000 0.443 58 D N -1.729 118.672 120.400 0.002 0.000 2.340 58 D HA 0.245 4.885 4.640 -0.000 0.000 0.220 58 D C 1.128 177.431 176.300 0.006 0.000 1.039 58 D CA 0.736 54.738 54.000 0.003 0.000 0.866 58 D CB -0.819 39.986 40.800 0.007 0.000 0.913 58 D HN 0.736 nan 8.370 nan 0.000 0.523 59 G N 1.914 110.718 108.800 0.006 0.000 2.203 59 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.263 59 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.263 59 G C 0.685 175.591 174.900 0.010 0.000 1.012 59 G CA 0.543 45.647 45.100 0.007 0.000 0.749 59 G HN 0.596 nan 8.290 nan 0.000 0.512 60 N N 0.074 118.783 118.700 0.015 0.000 2.383 60 N HA 0.355 5.095 4.740 -0.000 0.000 0.192 60 N C 1.665 177.187 175.510 0.019 0.000 1.141 60 N CA 0.755 53.816 53.050 0.018 0.000 0.851 60 N CB -0.153 38.347 38.487 0.022 0.000 0.976 60 N HN 1.585 nan 8.380 nan 0.000 0.465 61 G N -0.885 107.926 108.800 0.019 0.000 2.175 61 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 61 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 61 G C 0.108 175.023 174.900 0.024 0.000 0.982 61 G CA 0.675 45.786 45.100 0.018 0.000 0.641 61 G HN 0.928 nan 8.290 nan 0.000 0.527 62 T N -1.843 112.732 114.554 0.034 0.000 2.841 62 T HA 0.746 5.096 4.350 -0.000 0.000 0.296 62 T C -0.451 174.291 174.700 0.071 0.000 1.166 62 T CA -0.813 61.315 62.100 0.046 0.000 1.007 62 T CB 2.376 71.274 68.868 0.051 0.000 1.253 62 T HN 0.615 nan 8.240 nan 0.000 0.511 63 I N 2.594 123.224 120.570 0.100 0.000 2.339 63 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 63 I C -0.352 175.940 176.117 0.292 0.000 0.994 63 I CA -0.753 60.648 61.300 0.169 0.000 1.191 63 I CB 1.287 39.401 38.000 0.189 0.000 1.343 63 I HN 0.806 nan 8.210 nan 0.000 0.458 64 D N 4.710 125.262 120.400 0.253 0.000 2.440 64 D HA 0.130 4.770 4.640 -0.000 0.000 0.258 64 D C 0.753 177.156 176.300 0.172 0.000 1.092 64 D CA -0.606 53.549 54.000 0.258 0.000 1.016 64 D CB 0.780 41.655 40.800 0.126 0.000 1.141 64 D HN 0.462 nan 8.370 nan 0.000 0.552 65 F N 0.098 119.827 119.950 -0.368 0.000 2.134 65 F HA 0.000 4.527 4.527 0.000 0.000 0.299 65 F C -0.961 174.755 175.800 -0.139 0.000 1.097 65 F CA 0.810 58.454 58.000 -0.594 0.000 1.264 65 F CB -0.659 37.874 39.000 -0.779 0.000 1.001 65 F HN 0.268 nan 8.300 nan 0.000 0.479 66 P HA -0.194 nan 4.420 nan 0.000 0.215 66 P C 1.034 178.208 177.300 -0.209 0.000 1.153 66 P CA 2.009 64.964 63.100 -0.242 0.000 0.853 66 P CB -0.051 31.594 31.700 -0.091 0.000 0.788 67 E N -1.838 118.308 120.200 -0.090 0.000 2.072 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 67 E C 1.800 178.367 176.600 -0.055 0.000 0.985 67 E CA 0.759 57.130 56.400 -0.049 0.000 0.801 67 E CB -0.601 29.114 29.700 0.025 0.000 0.750 67 E HN 0.192 nan 8.360 nan 0.000 0.452 68 F N 1.258 121.113 119.950 -0.157 0.000 2.102 68 F HA -0.196 4.330 4.527 -0.000 0.000 0.298 68 F C 2.094 177.690 175.800 -0.341 0.000 1.105 68 F CA 0.996 58.921 58.000 -0.125 0.000 1.239 68 F CB -0.189 38.923 39.000 0.186 0.000 0.991 68 F HN 0.008 nan 8.300 nan 0.000 0.474 69 L N 0.152 121.096 121.223 -0.465 0.000 2.042 69 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 69 L C 2.262 178.861 176.870 -0.452 0.000 1.076 69 L CA 2.490 56.974 54.840 -0.592 0.000 0.749 69 L CB -1.361 40.261 42.059 -0.727 0.000 0.893 69 L HN 0.196 nan 8.230 nan 0.000 0.432 70 T N -0.103 114.253 114.554 -0.330 0.000 2.684 70 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 70 T C 1.894 176.432 174.700 -0.269 0.000 1.036 70 T CA 1.966 63.923 62.100 -0.238 0.000 1.148 70 T CB -0.339 68.429 68.868 -0.167 0.000 0.863 70 T HN 0.381 nan 8.240 nan 0.000 0.436 71 M N 0.464 119.873 119.600 -0.317 0.000 2.132 71 M HA -0.037 4.443 4.480 -0.000 0.000 0.263 71 M C 1.981 178.022 176.300 -0.431 0.000 1.065 71 M CA 1.671 56.776 55.300 -0.325 0.000 1.122 71 M CB -0.576 31.832 32.600 -0.319 0.000 1.365 71 M HN 0.172 nan 8.290 nan 0.000 0.411 72 M N 0.369 119.558 119.600 -0.685 0.000 2.132 72 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 72 M C 2.431 178.316 176.300 -0.693 0.000 1.065 72 M CA 1.772 56.537 55.300 -0.892 0.000 1.122 72 M CB -1.814 29.824 32.600 -1.603 0.000 1.365 72 M HN 0.416 nan 8.290 nan 0.000 0.411 73 A N 0.135 122.620 122.820 -0.558 0.000 1.933 73 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 73 A C 2.365 179.888 177.584 -0.102 0.000 1.175 73 A CA 1.937 53.871 52.037 -0.171 0.000 0.628 73 A CB -0.736 18.215 19.000 -0.082 0.000 0.814 73 A HN 0.486 nan 8.150 nan 0.000 0.444 74 R N -0.058 120.351 120.500 -0.151 0.000 2.073 74 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 74 R C 2.082 178.337 176.300 -0.076 0.000 1.134 74 R CA 1.877 57.918 56.100 -0.098 0.000 0.952 74 R CB -0.260 29.974 30.300 -0.110 0.000 0.850 74 R HN 0.479 nan 8.270 nan 0.000 0.433 75 K N 0.100 120.435 120.400 -0.109 0.000 2.147 75 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 75 K C 2.127 178.723 176.600 -0.008 0.000 1.049 75 K CA 1.714 57.962 56.287 -0.063 0.000 0.936 75 K CB -0.142 32.305 32.500 -0.088 0.000 0.722 75 K HN 0.307 nan 8.250 nan 0.000 0.446 76 M N 1.224 120.836 119.600 0.019 0.000 2.132 76 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 76 M C 1.749 178.083 176.300 0.057 0.000 1.065 76 M CA 1.664 57.017 55.300 0.089 0.000 1.122 76 M CB 0.093 32.817 32.600 0.206 0.000 1.365 76 M HN -0.053 nan 8.290 nan 0.000 0.411 77 K N 0.089 120.510 120.400 0.035 0.000 2.063 77 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 77 K C 0.364 176.973 176.600 0.015 0.000 1.048 77 K CA 1.291 57.592 56.287 0.023 0.000 0.928 77 K CB -0.553 31.953 32.500 0.009 0.000 0.713 77 K HN 0.380 nan 8.250 nan 0.000 0.442 78 D N 0.761 121.165 120.400 0.008 0.000 2.367 78 D HA -0.048 4.592 4.640 -0.000 0.000 0.255 78 D C 0.590 176.900 176.300 0.017 0.000 1.300 78 D CA 0.384 54.388 54.000 0.007 0.000 0.959 78 D CB 0.849 41.648 40.800 -0.002 0.000 1.064 78 D HN -0.043 nan 8.370 nan 0.000 0.509 79 T N 1.919 116.484 114.554 0.018 0.000 3.051 79 T HA -0.066 4.284 4.350 -0.000 0.000 0.255 79 T C 1.208 175.921 174.700 0.021 0.000 1.085 79 T CA 0.440 62.553 62.100 0.022 0.000 1.109 79 T CB -0.032 68.848 68.868 0.019 0.000 0.921 79 T HN 0.328 nan 8.240 nan 0.000 0.488 80 D N 1.502 121.911 120.400 0.016 0.000 2.158 80 D HA -0.057 4.583 4.640 -0.000 0.000 0.197 80 D C 1.111 177.424 176.300 0.022 0.000 0.995 80 D CA 0.748 54.758 54.000 0.016 0.000 0.846 80 D CB -0.176 40.630 40.800 0.011 0.000 0.941 80 D HN 0.375 nan 8.370 nan 0.000 0.456 81 S N -0.210 115.505 115.700 0.024 0.000 2.584 81 S HA 0.078 4.548 4.470 -0.000 0.000 0.273 81 S C 0.616 175.246 174.600 0.049 0.000 1.311 81 S CA -0.390 57.829 58.200 0.032 0.000 1.034 81 S CB 1.887 65.103 63.200 0.027 0.000 0.939 81 S HN 0.103 nan 8.310 nan 0.000 0.513 82 E N 1.822 122.060 120.200 0.064 0.000 2.630 82 E HA 0.152 4.502 4.350 -0.000 0.000 0.218 82 E C 0.722 177.397 176.600 0.125 0.000 0.977 82 E CA 0.039 56.498 56.400 0.099 0.000 1.038 82 E CB 0.190 29.957 29.700 0.112 0.000 1.051 82 E HN 0.802 nan 8.360 nan 0.000 0.487 83 E N 0.629 120.882 120.200 0.088 0.000 2.268 83 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 83 E C 1.333 178.001 176.600 0.112 0.000 0.995 83 E CA 0.624 57.074 56.400 0.084 0.000 0.836 83 E CB 0.246 29.975 29.700 0.048 0.000 0.763 83 E HN 0.207 nan 8.360 nan 0.000 0.491 84 E N 0.776 121.045 120.200 0.115 0.000 2.047 84 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 84 E C 2.168 178.893 176.600 0.208 0.000 0.987 84 E CA 0.719 57.198 56.400 0.133 0.000 0.799 84 E CB -0.219 29.546 29.700 0.108 0.000 0.752 84 E HN 0.338 nan 8.360 nan 0.000 0.449 85 I N 0.868 121.581 120.570 0.239 0.000 2.163 85 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 85 I C 2.543 178.962 176.117 0.503 0.000 1.085 85 I CA 1.184 62.703 61.300 0.367 0.000 1.347 85 I CB -0.271 37.897 38.000 0.279 0.000 1.044 85 I HN 0.030 nan 8.210 nan 0.000 0.408 86 R N 0.332 121.078 120.500 0.410 0.000 2.105 86 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 86 R C 2.236 178.709 176.300 0.287 0.000 1.135 86 R CA 1.474 57.789 56.100 0.358 0.000 0.967 86 R CB -0.300 30.074 30.300 0.123 0.000 0.861 86 R HN 0.244 nan 8.270 nan 0.000 0.442 87 E N 0.610 120.944 120.200 0.223 0.000 2.077 87 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 87 E C 1.857 178.569 176.600 0.186 0.000 0.989 87 E CA 1.564 58.063 56.400 0.166 0.000 0.800 87 E CB -0.181 29.597 29.700 0.131 0.000 0.746 87 E HN 0.353 nan 8.360 nan 0.000 0.452 88 A N -0.344 122.646 122.820 0.284 0.000 1.933 88 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 88 A C 2.148 179.874 177.584 0.236 0.000 1.175 88 A CA 1.270 53.505 52.037 0.329 0.000 0.628 88 A CB -0.831 18.513 19.000 0.573 0.000 0.814 88 A HN 0.402 nan 8.150 nan 0.000 0.444 89 F N 0.498 120.419 119.950 -0.048 0.000 2.102 89 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 89 F C 2.280 177.993 175.800 -0.144 0.000 1.105 89 F CA 1.981 59.703 58.000 -0.463 0.000 1.239 89 F CB -0.190 38.658 39.000 -0.255 0.000 0.991 89 F HN 0.100 nan 8.300 nan 0.000 0.474 90 R N 0.062 120.589 120.500 0.044 0.000 2.127 90 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 90 R C 2.141 178.384 176.300 -0.095 0.000 1.134 90 R CA 1.349 57.429 56.100 -0.034 0.000 0.975 90 R CB -0.985 29.343 30.300 0.045 0.000 0.865 90 R HN 0.287 nan 8.270 nan 0.000 0.447 91 V N -0.201 119.658 119.914 -0.091 0.000 2.407 91 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 91 V C 1.668 177.636 176.094 -0.209 0.000 1.055 91 V CA 1.609 63.819 62.300 -0.151 0.000 1.049 91 V CB -0.475 31.224 31.823 -0.207 0.000 0.662 91 V HN 0.151 nan 8.190 nan 0.000 0.455 92 F N -0.043 119.788 119.950 -0.197 0.000 2.149 92 F HA 0.058 4.585 4.527 -0.000 0.000 0.294 92 F C 1.434 177.067 175.800 -0.278 0.000 1.095 92 F CA 0.894 58.764 58.000 -0.215 0.000 1.276 92 F CB -0.273 38.547 39.000 -0.299 0.000 1.023 92 F HN 0.092 nan 8.300 nan 0.000 0.480 93 D N 1.072 121.303 120.400 -0.282 0.000 2.540 93 D HA -0.011 4.629 4.640 -0.000 0.000 0.237 93 D C 1.132 177.350 176.300 -0.137 0.000 1.181 93 D CA 0.317 54.133 54.000 -0.306 0.000 1.119 93 D CB 0.010 40.479 40.800 -0.551 0.000 1.119 93 D HN 0.183 nan 8.370 nan 0.000 0.498 94 K N 1.182 121.536 120.400 -0.077 0.000 1.987 94 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 94 K C 1.400 177.970 176.600 -0.050 0.000 1.051 94 K CA 1.943 58.193 56.287 -0.062 0.000 0.942 94 K CB -0.060 32.389 32.500 -0.085 0.000 0.722 94 K HN 0.412 nan 8.250 nan 0.000 0.444 95 D N -0.860 119.518 120.400 -0.038 0.000 2.310 95 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 95 D C 1.006 177.303 176.300 -0.004 0.000 0.965 95 D CA 0.991 54.981 54.000 -0.017 0.000 0.879 95 D CB -0.313 40.487 40.800 -0.001 0.000 0.921 95 D HN 0.405 nan 8.370 nan 0.000 0.510 96 G N 0.892 109.684 108.800 -0.013 0.000 2.198 96 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 96 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 96 G C 0.384 175.308 174.900 0.040 0.000 1.042 96 G CA 0.350 45.453 45.100 0.004 0.000 0.791 96 G HN 0.721 nan 8.290 nan 0.000 0.502 97 N N -0.628 118.113 118.700 0.067 0.000 2.270 97 N HA 0.368 5.108 4.740 -0.000 0.000 0.198 97 N C 1.638 177.229 175.510 0.135 0.000 1.117 97 N CA 0.308 53.436 53.050 0.129 0.000 0.845 97 N CB 0.315 38.909 38.487 0.180 0.000 0.980 97 N HN 1.351 nan 8.380 nan 0.000 0.486 98 G N -0.299 108.543 108.800 0.071 0.000 2.159 98 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 98 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 98 G C -0.653 174.105 174.900 -0.236 0.000 0.977 98 G CA 0.248 45.334 45.100 -0.022 0.000 0.652 98 G HN 0.440 nan 8.290 nan 0.000 0.531 99 Y N -0.685 119.723 120.300 0.179 0.000 2.442 99 Y HA 0.676 5.226 4.550 -0.000 0.000 0.344 99 Y C 0.435 176.335 175.900 -0.000 0.000 0.976 99 Y CA -1.224 56.954 58.100 0.130 0.000 1.040 99 Y CB 1.545 40.054 38.460 0.082 0.000 1.228 99 Y HN 0.081 nan 8.280 nan 0.000 0.451 100 I N 3.457 124.098 120.570 0.119 0.000 2.312 100 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 100 I C -0.015 176.126 176.117 0.041 0.000 1.008 100 I CA -0.427 60.861 61.300 -0.020 0.000 1.226 100 I CB 0.990 38.903 38.000 -0.144 0.000 1.371 100 I HN 0.663 nan 8.210 nan 0.000 0.468 101 S N 4.624 120.345 115.700 0.034 0.000 2.669 101 S HA 0.490 4.960 4.470 -0.000 0.000 0.270 101 S C 1.200 175.815 174.600 0.025 0.000 1.225 101 S CA -0.274 57.945 58.200 0.033 0.000 0.991 101 S CB 1.822 65.038 63.200 0.027 0.000 0.987 101 S HN 0.683 nan 8.310 nan 0.000 0.552 102 A N 1.019 123.853 122.820 0.023 0.000 2.019 102 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 102 A C 2.272 179.882 177.584 0.045 0.000 1.164 102 A CA 1.708 53.761 52.037 0.027 0.000 0.644 102 A CB -1.570 17.443 19.000 0.022 0.000 0.805 102 A HN 1.253 nan 8.150 nan 0.000 0.449 103 A N -0.078 122.767 122.820 0.041 0.000 1.873 103 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 103 A C 1.899 179.533 177.584 0.083 0.000 1.186 103 A CA 1.508 53.575 52.037 0.050 0.000 0.616 103 A CB -0.496 18.517 19.000 0.023 0.000 0.823 103 A HN 0.607 nan 8.150 nan 0.000 0.442 104 E N -0.496 119.750 120.200 0.075 0.000 2.150 104 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 104 E C 1.945 178.697 176.600 0.253 0.000 0.985 104 E CA 0.955 57.429 56.400 0.123 0.000 0.814 104 E CB -0.210 29.533 29.700 0.072 0.000 0.752 104 E HN 0.649 nan 8.360 nan 0.000 0.466 105 L N 0.765 122.104 121.223 0.192 0.000 2.109 105 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 105 L C 2.365 179.385 176.870 0.250 0.000 1.086 105 L CA 1.071 56.059 54.840 0.245 0.000 0.760 105 L CB 0.037 42.118 42.059 0.038 0.000 0.910 105 L HN -0.009 nan 8.230 nan 0.000 0.437 106 R N -1.284 119.315 120.500 0.165 0.000 2.073 106 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 106 R C 2.278 178.661 176.300 0.139 0.000 1.134 106 R CA 1.689 57.867 56.100 0.129 0.000 0.952 106 R CB -0.739 29.619 30.300 0.097 0.000 0.850 106 R HN 0.441 nan 8.270 nan 0.000 0.433 107 H N 0.654 119.763 119.070 0.065 0.000 2.289 107 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 107 H C 1.907 177.246 175.328 0.018 0.000 1.091 107 H CA 2.151 58.219 56.048 0.034 0.000 1.274 107 H CB -0.240 29.537 29.762 0.026 0.000 1.364 107 H HN -0.071 nan 8.280 nan 0.000 0.490 108 V N 0.962 120.910 119.914 0.057 0.000 2.261 108 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 108 V C 2.765 178.821 176.094 -0.063 0.000 1.047 108 V CA 2.139 64.385 62.300 -0.089 0.000 1.015 108 V CB -0.753 30.950 31.823 -0.200 0.000 0.642 108 V HN 0.602 nan 8.190 nan 0.000 0.446 109 M N 0.002 119.641 119.600 0.065 0.000 2.073 109 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 109 M C 2.167 178.455 176.300 -0.020 0.000 1.070 109 M CA 2.805 58.137 55.300 0.052 0.000 1.103 109 M CB -0.575 32.080 32.600 0.091 0.000 1.321 109 M HN 0.442 nan 8.290 nan 0.000 0.405 110 T N 1.116 115.644 114.554 -0.043 0.000 2.684 110 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 110 T C 1.332 175.957 174.700 -0.125 0.000 1.036 110 T CA 2.072 64.128 62.100 -0.074 0.000 1.148 110 T CB -0.625 68.198 68.868 -0.074 0.000 0.863 110 T HN 0.517 nan 8.240 nan 0.000 0.436 111 N N 0.702 119.278 118.700 -0.205 0.000 2.512 111 N HA 0.101 4.841 4.740 -0.000 0.000 0.183 111 N C 1.078 176.482 175.510 -0.178 0.000 1.073 111 N CA 0.421 53.338 53.050 -0.222 0.000 0.911 111 N CB -0.219 38.076 38.487 -0.320 0.000 0.964 111 N HN 0.352 nan 8.380 nan 0.000 0.447 112 L N -1.026 120.113 121.223 -0.142 0.000 2.653 112 L HA 0.307 4.647 4.340 -0.000 0.000 0.231 112 L C 0.871 177.690 176.870 -0.085 0.000 1.153 112 L CA -0.190 54.576 54.840 -0.123 0.000 0.933 112 L CB -0.256 41.748 42.059 -0.092 0.000 1.175 112 L HN 0.153 nan 8.230 nan 0.000 0.473 113 G N 0.882 109.634 108.800 -0.080 0.000 2.176 113 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 113 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 113 G C -0.040 174.841 174.900 -0.032 0.000 1.024 113 G CA 0.135 45.201 45.100 -0.056 0.000 0.755 113 G HN 0.399 nan 8.290 nan 0.000 0.507 114 E N 0.100 120.286 120.200 -0.022 0.000 2.166 114 E HA 0.634 4.984 4.350 -0.000 0.000 0.275 114 E C 0.210 176.811 176.600 0.001 0.000 0.941 114 E CA -0.602 55.797 56.400 -0.001 0.000 0.784 114 E CB 0.645 30.357 29.700 0.019 0.000 1.115 114 E HN 0.210 nan 8.360 nan 0.000 0.399 115 K N 4.348 124.750 120.400 0.004 0.000 2.682 115 K HA 0.323 4.643 4.320 -0.000 0.000 0.189 115 K C -0.669 175.938 176.600 0.011 0.000 1.062 115 K CA -0.228 56.062 56.287 0.005 0.000 0.997 115 K CB 0.384 32.884 32.500 -0.000 0.000 1.405 115 K HN 0.398 nan 8.250 nan 0.000 0.588 116 L N 1.561 122.795 121.223 0.019 0.000 2.375 116 L HA 0.259 4.599 4.340 -0.000 0.000 0.271 116 L C 1.140 178.021 176.870 0.019 0.000 1.107 116 L CA -0.580 54.273 54.840 0.021 0.000 0.806 116 L CB 1.082 43.159 42.059 0.029 0.000 1.146 116 L HN 0.463 nan 8.230 nan 0.000 0.447 117 T N -2.831 111.732 114.554 0.015 0.000 2.860 117 T HA 0.036 4.386 4.350 -0.000 0.000 0.299 117 T C 0.673 175.383 174.700 0.016 0.000 1.045 117 T CA -0.758 61.350 62.100 0.014 0.000 1.071 117 T CB 0.797 69.672 68.868 0.010 0.000 0.985 117 T HN 0.506 nan 8.240 nan 0.000 0.537 118 D N 0.686 121.095 120.400 0.016 0.000 2.311 118 D HA -0.075 4.565 4.640 -0.000 0.000 0.212 118 D C 1.771 178.080 176.300 0.014 0.000 0.972 118 D CA 1.083 55.093 54.000 0.017 0.000 0.887 118 D CB -0.046 40.763 40.800 0.015 0.000 0.915 118 D HN 0.798 nan 8.370 nan 0.000 0.497 119 E N 0.241 120.448 120.200 0.012 0.000 2.285 119 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 119 E C 1.624 178.230 176.600 0.010 0.000 0.997 119 E CA 0.455 56.860 56.400 0.010 0.000 0.845 119 E CB 0.104 29.809 29.700 0.008 0.000 0.782 119 E HN 0.411 nan 8.360 nan 0.000 0.491 120 E N 0.312 120.519 120.200 0.013 0.000 2.140 120 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 120 E C 2.154 178.764 176.600 0.016 0.000 0.973 120 E CA 0.364 56.773 56.400 0.014 0.000 0.829 120 E CB 0.331 30.040 29.700 0.016 0.000 0.781 120 E HN 0.016 nan 8.360 nan 0.000 0.466 121 V N 2.274 122.201 119.914 0.020 0.000 2.295 121 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 121 V C 1.729 177.832 176.094 0.016 0.000 1.049 121 V CA 1.919 64.233 62.300 0.024 0.000 1.024 121 V CB -0.365 31.477 31.823 0.031 0.000 0.648 121 V HN 0.216 nan 8.190 nan 0.000 0.447 122 D N -0.450 119.959 120.400 0.014 0.000 2.178 122 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 122 D C 2.160 178.465 176.300 0.007 0.000 0.974 122 D CA 1.329 55.335 54.000 0.010 0.000 0.841 122 D CB -0.023 40.783 40.800 0.009 0.000 0.953 122 D HN 0.528 nan 8.370 nan 0.000 0.478 123 E N 0.701 120.905 120.200 0.007 0.000 2.077 123 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 123 E C 2.137 178.737 176.600 0.001 0.000 0.989 123 E CA 0.966 57.369 56.400 0.004 0.000 0.800 123 E CB -0.153 29.550 29.700 0.005 0.000 0.746 123 E HN 0.198 nan 8.360 nan 0.000 0.452 124 M N -0.254 119.347 119.600 0.001 0.000 2.077 124 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 124 M C 1.996 178.290 176.300 -0.010 0.000 1.070 124 M CA 1.065 56.361 55.300 -0.006 0.000 1.125 124 M CB -0.286 32.310 32.600 -0.006 0.000 1.339 124 M HN 0.192 nan 8.290 nan 0.000 0.409 125 I N 0.031 120.597 120.570 -0.005 0.000 2.099 125 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 125 I C 2.467 178.588 176.117 0.007 0.000 1.066 125 I CA 1.669 62.969 61.300 0.001 0.000 1.324 125 I CB -1.349 36.655 38.000 0.007 0.000 1.037 125 I HN 0.399 nan 8.210 nan 0.000 0.401 126 R N 0.869 121.372 120.500 0.006 0.000 2.133 126 R HA -0.230 4.110 4.340 -0.000 0.000 0.245 126 R C 2.152 178.454 176.300 0.004 0.000 1.137 126 R CA 2.005 58.109 56.100 0.006 0.000 0.947 126 R CB -0.046 30.256 30.300 0.004 0.000 0.865 126 R HN 0.400 nan 8.270 nan 0.000 0.437 127 E N -0.170 120.029 120.200 -0.001 0.000 2.077 127 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 127 E C 1.818 178.414 176.600 -0.007 0.000 0.989 127 E CA 1.371 57.767 56.400 -0.006 0.000 0.800 127 E CB -0.228 29.465 29.700 -0.011 0.000 0.746 127 E HN 0.524 nan 8.360 nan 0.000 0.452 128 A N 1.423 124.239 122.820 -0.006 0.000 2.072 128 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 128 A C 0.972 178.568 177.584 0.020 0.000 1.156 128 A CA 0.407 52.442 52.037 -0.004 0.000 0.701 128 A CB -0.125 18.871 19.000 -0.007 0.000 0.816 128 A HN 0.050 nan 8.150 nan 0.000 0.458 129 D N 0.234 120.649 120.400 0.026 0.000 2.435 129 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 129 D C 0.850 177.168 176.300 0.030 0.000 1.215 129 D CA -0.086 53.938 54.000 0.041 0.000 0.947 129 D CB -0.196 40.627 40.800 0.039 0.000 1.048 129 D HN 0.366 nan 8.370 nan 0.000 0.512 130 I N 1.813 122.402 120.570 0.031 0.000 2.286 130 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 130 I C 1.497 177.630 176.117 0.026 0.000 1.104 130 I CA 0.759 62.073 61.300 0.022 0.000 1.397 130 I CB -0.128 37.882 38.000 0.016 0.000 1.072 130 I HN 0.368 nan 8.210 nan 0.000 0.417 131 D N 0.945 121.368 120.400 0.039 0.000 2.324 131 D HA 0.051 4.691 4.640 -0.000 0.000 0.235 131 D C 1.442 177.760 176.300 0.031 0.000 1.095 131 D CA 0.468 54.490 54.000 0.037 0.000 0.871 131 D CB -0.446 40.384 40.800 0.051 0.000 0.906 131 D HN 0.313 nan 8.370 nan 0.000 0.522 132 G N 1.889 110.706 108.800 0.028 0.000 2.283 132 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 132 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 132 G C 0.517 175.426 174.900 0.015 0.000 1.029 132 G CA 0.588 45.700 45.100 0.020 0.000 0.840 132 G HN 0.603 nan 8.290 nan 0.000 0.505 133 D N -0.826 119.587 120.400 0.021 0.000 2.328 133 D HA 0.327 4.967 4.640 -0.000 0.000 0.221 133 D C 1.750 178.047 176.300 -0.005 0.000 1.072 133 D CA 0.423 54.424 54.000 0.001 0.000 0.850 133 D CB -0.482 40.314 40.800 -0.008 0.000 0.922 133 D HN 1.452 nan 8.370 nan 0.000 0.516 134 G N -0.072 108.735 108.800 0.012 0.000 2.205 134 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 134 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 134 G C 0.183 175.099 174.900 0.026 0.000 0.980 134 G CA 0.437 45.543 45.100 0.011 0.000 0.632 134 G HN 0.519 nan 8.290 nan 0.000 0.533 135 Q N -1.295 118.536 119.800 0.052 0.000 2.528 135 Q HA 0.675 5.015 4.340 -0.000 0.000 0.289 135 Q C -0.930 175.162 176.000 0.154 0.000 1.091 135 Q CA -0.985 54.876 55.803 0.097 0.000 0.797 135 Q CB 2.900 31.708 28.738 0.117 0.000 1.466 135 Q HN 0.215 nan 8.270 nan 0.000 0.436 136 V N 2.144 122.164 119.914 0.178 0.000 2.357 136 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 136 V C -0.097 176.179 176.094 0.303 0.000 1.018 136 V CA -0.655 61.768 62.300 0.205 0.000 0.841 136 V CB 0.709 32.631 31.823 0.165 0.000 0.991 136 V HN 0.771 nan 8.190 nan 0.000 0.437 137 N N 2.971 121.834 118.700 0.272 0.000 2.448 137 N HA 0.180 4.919 4.740 -0.000 0.000 0.274 137 N C 0.972 176.586 175.510 0.173 0.000 1.239 137 N CA -0.668 52.491 53.050 0.182 0.000 0.982 137 N CB 1.129 39.642 38.487 0.042 0.000 1.199 137 N HN 0.437 nan 8.380 nan 0.000 0.576 138 Y N -0.090 120.044 120.300 -0.277 0.000 2.114 138 Y HA -0.266 4.285 4.550 0.000 0.000 0.282 138 Y C 2.492 178.287 175.900 -0.175 0.000 1.165 138 Y CA 2.121 59.842 58.100 -0.631 0.000 1.148 138 Y CB -0.314 37.629 38.460 -0.862 0.000 0.972 138 Y HN 0.799 nan 8.280 nan 0.000 0.504 139 E N -0.140 119.957 120.200 -0.171 0.000 2.077 139 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 139 E C 1.968 178.490 176.600 -0.130 0.000 0.989 139 E CA 1.675 57.972 56.400 -0.171 0.000 0.800 139 E CB -0.138 29.536 29.700 -0.043 0.000 0.746 139 E HN 0.690 nan 8.360 nan 0.000 0.452 140 E N -0.346 119.836 120.200 -0.029 0.000 2.072 140 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 140 E C 1.820 178.429 176.600 0.015 0.000 0.985 140 E CA 0.965 57.372 56.400 0.011 0.000 0.801 140 E CB -0.212 29.532 29.700 0.073 0.000 0.750 140 E HN 0.301 nan 8.360 nan 0.000 0.452 141 F N 1.103 121.000 119.950 -0.089 0.000 2.102 141 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 141 F C 2.120 177.839 175.800 -0.136 0.000 1.105 141 F CA 1.059 59.033 58.000 -0.044 0.000 1.239 141 F CB -0.131 38.965 39.000 0.161 0.000 0.991 141 F HN -0.195 nan 8.300 nan 0.000 0.474 142 V N 0.710 120.485 119.914 -0.232 0.000 2.252 142 V HA -0.407 3.713 4.120 -0.000 0.000 0.249 142 V C 2.428 178.379 176.094 -0.237 0.000 1.056 142 V CA 2.468 64.585 62.300 -0.305 0.000 1.022 142 V CB -0.990 30.596 31.823 -0.394 0.000 0.641 142 V HN 0.515 nan 8.190 nan 0.000 0.445 143 Q N -0.629 119.062 119.800 -0.182 0.000 2.061 143 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 143 Q C 2.295 178.207 176.000 -0.146 0.000 0.984 143 Q CA 2.628 58.352 55.803 -0.131 0.000 0.846 143 Q CB -0.248 28.437 28.738 -0.089 0.000 0.902 143 Q HN 0.668 nan 8.270 nan 0.000 0.421 144 M N -0.664 118.827 119.600 -0.181 0.000 2.159 144 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 144 M C 1.514 177.670 176.300 -0.240 0.000 1.063 144 M CA 1.314 56.499 55.300 -0.192 0.000 1.110 144 M CB 0.118 32.595 32.600 -0.205 0.000 1.374 144 M HN 0.330 nan 8.290 nan 0.000 0.411 145 M N -0.393 118.994 119.600 -0.355 0.000 2.334 145 M HA 0.009 4.489 4.480 -0.000 0.000 0.266 145 M C 1.757 177.962 176.300 -0.159 0.000 1.082 145 M CA 1.400 56.515 55.300 -0.308 0.000 1.141 145 M CB -1.193 31.129 32.600 -0.462 0.000 1.380 145 M HN 0.367 nan 8.290 nan 0.000 0.440 146 T N -1.573 112.897 114.554 -0.139 0.000 3.312 146 T HA 0.610 4.960 4.350 -0.000 0.000 0.251 146 T C 0.310 174.970 174.700 -0.067 0.000 1.012 146 T CA -0.002 62.049 62.100 -0.081 0.000 0.925 146 T CB -0.431 68.394 68.868 -0.071 0.000 1.049 146 T HN 0.226 nan 8.240 nan 0.000 0.583 147 A N 0.679 123.455 122.820 -0.074 0.000 2.533 147 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 147 A C -0.438 177.117 177.584 -0.050 0.000 1.228 147 A CA -1.249 50.754 52.037 -0.056 0.000 0.689 147 A CB 1.036 20.000 19.000 -0.059 0.000 1.303 147 A HN 0.313 nan 8.150 nan 0.000 0.444 148 K N 0.000 120.377 120.400 -0.038 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 148 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 148 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543