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 2h3e_1_D DATA FIRST_RESID 9 DATA SEQUENCE VEAIKRGTVI DHIPAQIGFK LLSLFKLTET DQRITIGLNL PSGEMGRKDL DATA SEQUENCE IKIENTFLSE DQVDQLALYA PQATVNRIDN YEVVGKSRPS LPERIDNVLV DATA SEQUENCE CPNSNCISHA EPVSSSFAVR KRANDIALKC KYCEKEFSHN VVLAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.103 176.094 0.015 0.000 1.182 9 V CA 0.000 62.305 62.300 0.008 0.000 1.235 9 V CB 0.000 31.831 31.823 0.013 0.000 1.184 10 E N 1.900 122.109 120.200 0.015 0.000 3.099 10 E HA 0.918 5.268 4.350 -0.000 0.000 0.259 10 E C 0.021 176.648 176.600 0.044 0.000 1.274 10 E CA -0.024 56.390 56.400 0.023 0.000 1.111 10 E CB 1.285 30.992 29.700 0.011 0.000 1.327 10 E HN 1.203 nan 8.360 nan 0.000 0.652 11 A N 0.633 123.488 122.820 0.058 0.000 2.555 11 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 11 A C -1.639 175.992 177.584 0.077 0.000 1.060 11 A CA -0.781 51.320 52.037 0.107 0.000 0.710 11 A CB 0.907 20.017 19.000 0.183 0.000 1.282 11 A HN 0.474 nan 8.150 nan 0.000 0.399 12 I N -0.206 120.356 120.570 -0.013 0.000 2.656 12 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 12 I C 0.598 176.371 176.117 -0.574 0.000 1.144 12 I CA -0.736 60.446 61.300 -0.196 0.000 1.038 12 I CB 1.426 39.341 38.000 -0.143 0.000 1.244 12 I HN 0.883 nan 8.210 nan 0.000 0.420 13 K N 4.238 124.058 120.400 -0.967 0.000 1.985 13 K HA -0.008 4.312 4.320 -0.000 0.000 0.210 13 K C 0.736 177.043 176.600 -0.489 0.000 1.047 13 K CA 1.383 56.880 56.287 -1.317 0.000 0.932 13 K CB 0.379 32.406 32.500 -0.788 0.000 0.716 13 K HN 0.770 nan 8.250 nan 0.000 0.439 14 R N -1.156 119.187 120.500 -0.263 0.000 2.744 14 R HA 0.423 4.763 4.340 -0.000 0.000 0.279 14 R C -1.078 175.137 176.300 -0.142 0.000 0.977 14 R CA -0.009 56.048 56.100 -0.071 0.000 0.906 14 R CB 2.143 32.462 30.300 0.032 0.000 1.197 14 R HN 0.455 nan 8.270 nan 0.000 0.463 15 G N 0.417 109.099 108.800 -0.196 0.000 2.320 15 G HA2 0.071 4.031 3.960 -0.000 0.000 0.274 15 G HA3 0.071 4.031 3.960 -0.000 0.000 0.274 15 G C -1.531 173.049 174.900 -0.533 0.000 1.324 15 G CA -0.187 44.541 45.100 -0.619 0.000 0.957 15 G HN 0.608 nan 8.290 nan 0.000 0.481 16 T N -1.390 112.906 114.554 -0.429 0.000 2.893 16 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 16 T C -1.280 173.368 174.700 -0.086 0.000 1.028 16 T CA -0.319 61.681 62.100 -0.167 0.000 0.995 16 T CB 1.746 70.538 68.868 -0.126 0.000 1.051 16 T HN 1.227 nan 8.240 nan 0.000 0.470 17 V N 6.000 125.904 119.914 -0.017 0.000 2.443 17 V HA 0.484 4.604 4.120 -0.000 0.000 0.293 17 V C -0.207 175.896 176.094 0.016 0.000 1.021 17 V CA -0.773 61.521 62.300 -0.010 0.000 0.848 17 V CB 1.361 33.184 31.823 -0.001 0.000 0.998 17 V HN 0.812 nan 8.190 nan 0.000 0.424 18 I N 4.328 124.901 120.570 0.006 0.000 2.312 18 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 18 I C -0.264 175.861 176.117 0.013 0.000 1.031 18 I CA 0.098 61.411 61.300 0.022 0.000 1.293 18 I CB 1.152 39.157 38.000 0.007 0.000 1.403 18 I HN 0.558 nan 8.210 nan 0.000 0.484 19 D N 3.628 124.057 120.400 0.048 0.000 2.423 19 D HA 0.388 5.028 4.640 -0.000 0.000 0.235 19 D C -0.265 176.087 176.300 0.086 0.000 1.011 19 D CA -0.371 53.628 54.000 -0.002 0.000 0.963 19 D CB 0.820 41.604 40.800 -0.027 0.000 1.349 19 D HN 0.552 nan 8.370 nan 0.000 0.508 20 H N -0.550 118.522 119.070 0.004 0.000 2.886 20 H HA -0.140 4.416 4.556 -0.000 0.000 0.294 20 H C -0.395 174.936 175.328 0.004 0.000 1.246 20 H CA 0.504 56.555 56.048 0.005 0.000 1.142 20 H CB -1.747 28.020 29.762 0.008 0.000 1.358 20 H HN 0.270 nan 8.280 nan 0.000 0.406 21 I N 1.286 121.883 120.570 0.045 0.000 2.371 21 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 21 I C -1.770 174.362 176.117 0.025 0.000 1.028 21 I CA -1.882 59.435 61.300 0.029 0.000 1.345 21 I CB 0.893 38.888 38.000 -0.008 0.000 1.407 21 I HN -0.097 nan 8.210 nan 0.000 0.501 22 P HA -0.048 nan 4.420 nan 0.000 0.266 22 P C -0.457 176.853 177.300 0.018 0.000 1.193 22 P CA -0.087 63.032 63.100 0.032 0.000 0.770 22 P CB 0.484 32.207 31.700 0.039 0.000 0.836 23 A N 3.032 125.861 122.820 0.016 0.000 2.531 23 A HA 0.131 4.450 4.320 -0.000 0.000 0.236 23 A C 0.900 178.491 177.584 0.013 0.000 1.062 23 A CA 0.436 52.478 52.037 0.009 0.000 0.760 23 A CB -0.714 18.290 19.000 0.007 0.000 0.995 23 A HN 0.566 nan 8.150 nan 0.000 0.501 24 Q N -0.121 119.687 119.800 0.013 0.000 2.489 24 Q HA -0.156 4.183 4.340 -0.000 0.000 0.259 24 Q C 0.162 176.176 176.000 0.024 0.000 0.934 24 Q CA 1.461 57.277 55.803 0.023 0.000 1.131 24 Q CB -1.364 27.385 28.738 0.018 0.000 1.472 24 Q HN 0.709 nan 8.270 nan 0.000 0.560 25 I N -3.198 117.376 120.570 0.006 0.000 4.471 25 I HA 0.211 4.381 4.170 -0.000 0.000 0.326 25 I C 1.969 178.038 176.117 -0.080 0.000 1.300 25 I CA 1.122 62.401 61.300 -0.035 0.000 1.237 25 I CB -0.744 37.245 38.000 -0.020 0.000 1.195 25 I HN 0.259 nan 8.210 nan 0.000 0.427 26 G N 1.430 110.210 108.800 -0.035 0.000 2.480 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 26 G C 1.599 176.473 174.900 -0.043 0.000 1.200 26 G CA 0.729 45.800 45.100 -0.048 0.000 0.782 26 G HN 0.275 nan 8.290 nan 0.000 0.554 27 F N 1.857 121.745 119.950 -0.103 0.000 2.154 27 F HA -0.100 4.426 4.527 -0.000 0.000 0.301 27 F C 2.549 178.274 175.800 -0.125 0.000 1.087 27 F CA 2.171 60.114 58.000 -0.095 0.000 1.274 27 F CB -0.177 38.781 39.000 -0.070 0.000 1.009 27 F HN 0.178 nan 8.300 nan 0.000 0.485 28 K N 0.425 120.686 120.400 -0.231 0.000 2.026 28 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 28 K C 2.214 178.522 176.600 -0.487 0.000 1.048 28 K CA 1.905 57.971 56.287 -0.369 0.000 0.929 28 K CB -0.447 31.892 32.500 -0.268 0.000 0.713 28 K HN 0.398 nan 8.250 nan 0.000 0.439 29 L N 1.139 122.060 121.223 -0.504 0.000 2.013 29 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 29 L C 2.500 179.088 176.870 -0.470 0.000 1.073 29 L CA 1.331 55.762 54.840 -0.682 0.000 0.753 29 L CB -0.522 41.199 42.059 -0.564 0.000 0.890 29 L HN 0.272 nan 8.230 nan 0.000 0.432 30 L N -1.150 119.868 121.223 -0.342 0.000 2.042 30 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 30 L C 2.657 179.377 176.870 -0.249 0.000 1.076 30 L CA 1.174 55.870 54.840 -0.239 0.000 0.749 30 L CB -0.600 41.331 42.059 -0.215 0.000 0.893 30 L HN 0.240 nan 8.230 nan 0.000 0.432 31 S N 0.798 116.247 115.700 -0.418 0.000 2.355 31 S HA -0.145 4.325 4.470 -0.000 0.000 0.210 31 S C 1.717 176.240 174.600 -0.128 0.000 1.035 31 S CA 1.480 59.477 58.200 -0.339 0.000 1.011 31 S CB -0.555 62.353 63.200 -0.487 0.000 1.000 31 S HN 0.516 nan 8.310 nan 0.000 0.423 32 L N -1.149 120.020 121.223 -0.089 0.000 2.700 32 L HA 0.247 4.587 4.340 -0.000 0.000 0.240 32 L C 0.729 177.824 176.870 0.375 0.000 1.162 32 L CA 1.234 56.131 54.840 0.094 0.000 0.874 32 L CB -0.620 41.488 42.059 0.082 0.000 1.001 32 L HN 0.219 nan 8.230 nan 0.000 0.447 33 F N 0.257 120.138 119.950 -0.115 0.000 2.746 33 F HA 0.277 4.804 4.527 -0.000 0.000 0.320 33 F C 0.700 176.464 175.800 -0.061 0.000 1.097 33 F CA -0.927 57.033 58.000 -0.067 0.000 1.195 33 F CB 0.473 39.435 39.000 -0.063 0.000 1.056 33 F HN 0.000 nan 8.300 nan 0.000 0.562 34 K N 1.132 121.587 120.400 0.092 0.000 3.078 34 K HA -0.241 4.079 4.320 -0.000 0.000 0.261 34 K C 0.815 177.433 176.600 0.030 0.000 0.947 34 K CA 0.094 56.398 56.287 0.027 0.000 0.702 34 K CB -1.796 30.710 32.500 0.010 0.000 1.318 34 K HN 0.477 nan 8.250 nan 0.000 0.473 35 L N -0.811 120.438 121.223 0.043 0.000 2.201 35 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 35 L C 2.391 179.262 176.870 0.001 0.000 1.105 35 L CA 1.636 56.494 54.840 0.030 0.000 0.775 35 L CB -0.283 41.791 42.059 0.025 0.000 0.913 35 L HN 0.347 nan 8.230 nan 0.000 0.440 36 T N -1.309 113.240 114.554 -0.009 0.000 3.148 36 T HA -0.069 4.281 4.350 -0.000 0.000 0.253 36 T C 1.484 176.182 174.700 -0.004 0.000 1.134 36 T CA 0.397 62.493 62.100 -0.007 0.000 1.051 36 T CB 0.001 68.867 68.868 -0.004 0.000 0.959 36 T HN 0.158 nan 8.240 nan 0.000 0.525 37 E N 0.982 121.181 120.200 -0.002 0.000 2.204 37 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 37 E C 1.158 177.757 176.600 -0.003 0.000 0.989 37 E CA 0.512 56.911 56.400 -0.002 0.000 0.824 37 E CB -0.096 29.604 29.700 -0.001 0.000 0.756 37 E HN 0.415 nan 8.360 nan 0.000 0.477 38 T N 0.020 114.571 114.554 -0.005 0.000 2.788 38 T HA 0.016 4.366 4.350 -0.000 0.000 0.287 38 T C 0.306 175.001 174.700 -0.009 0.000 1.007 38 T CA -0.089 62.006 62.100 -0.008 0.000 1.005 38 T CB 0.570 69.429 68.868 -0.015 0.000 1.012 38 T HN 0.138 nan 8.240 nan 0.000 0.530 39 D N 1.385 121.779 120.400 -0.010 0.000 2.501 39 D HA 0.091 4.731 4.640 -0.000 0.000 0.226 39 D C -0.054 176.238 176.300 -0.014 0.000 1.198 39 D CA -0.353 53.641 54.000 -0.009 0.000 0.830 39 D CB 0.255 41.052 40.800 -0.005 0.000 1.014 39 D HN 0.363 nan 8.370 nan 0.000 0.496 40 Q N 1.149 120.936 119.800 -0.021 0.000 2.230 40 Q HA 0.226 4.566 4.340 -0.000 0.000 0.248 40 Q C 0.155 176.136 176.000 -0.033 0.000 0.915 40 Q CA -0.567 55.217 55.803 -0.031 0.000 0.900 40 Q CB 2.241 30.950 28.738 -0.047 0.000 1.229 40 Q HN 0.220 nan 8.270 nan 0.000 0.439 41 R N 2.078 122.558 120.500 -0.033 0.000 2.504 41 R HA 0.111 4.451 4.340 -0.000 0.000 0.291 41 R C -0.536 175.741 176.300 -0.038 0.000 0.974 41 R CA 0.515 56.597 56.100 -0.030 0.000 1.077 41 R CB 0.070 30.354 30.300 -0.027 0.000 0.926 41 R HN 0.511 nan 8.270 nan 0.000 0.407 42 I N 2.841 123.395 120.570 -0.028 0.000 2.689 42 I HA 0.293 4.463 4.170 -0.000 0.000 0.299 42 I C -0.508 175.596 176.117 -0.021 0.000 1.059 42 I CA -0.842 60.440 61.300 -0.029 0.000 1.055 42 I CB 2.705 40.691 38.000 -0.023 0.000 1.243 42 I HN 0.583 nan 8.210 nan 0.000 0.425 43 T N 5.952 120.492 114.554 -0.023 0.000 2.937 43 T HA 0.621 4.971 4.350 -0.000 0.000 0.297 43 T C -0.666 174.025 174.700 -0.016 0.000 0.991 43 T CA -0.305 61.786 62.100 -0.016 0.000 0.990 43 T CB 1.222 70.080 68.868 -0.017 0.000 0.991 43 T HN 0.159 nan 8.240 nan 0.000 0.440 44 I N 2.089 122.654 120.570 -0.008 0.000 2.474 44 I HA 0.680 4.850 4.170 -0.000 0.000 0.294 44 I C 0.582 176.694 176.117 -0.008 0.000 1.005 44 I CA -0.458 60.839 61.300 -0.006 0.000 1.113 44 I CB 2.087 40.094 38.000 0.012 0.000 1.289 44 I HN 0.738 nan 8.210 nan 0.000 0.436 45 G N 6.450 115.242 108.800 -0.014 0.000 2.728 45 G HA2 0.633 4.593 3.960 -0.000 0.000 0.296 45 G HA3 0.633 4.593 3.960 -0.000 0.000 0.296 45 G C -1.043 173.846 174.900 -0.018 0.000 1.401 45 G CA -0.351 44.737 45.100 -0.019 0.000 1.007 45 G HN 0.249 nan 8.290 nan 0.000 0.527 46 L N 1.978 123.191 121.223 -0.015 0.000 2.322 46 L HA 0.467 4.807 4.340 -0.000 0.000 0.279 46 L C 0.438 177.295 176.870 -0.021 0.000 1.036 46 L CA -0.697 54.135 54.840 -0.015 0.000 0.807 46 L CB 0.956 43.006 42.059 -0.014 0.000 1.226 46 L HN 0.627 nan 8.230 nan 0.000 0.433 47 N N 1.701 120.390 118.700 -0.018 0.000 2.725 47 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 47 N C -0.582 174.916 175.510 -0.020 0.000 1.031 47 N CA 0.586 53.626 53.050 -0.018 0.000 0.720 47 N CB -1.009 37.466 38.487 -0.020 0.000 0.930 47 N HN 0.478 nan 8.380 nan 0.000 0.543 48 L N 0.929 122.137 121.223 -0.025 0.000 2.375 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 48 L C -1.472 175.382 176.870 -0.026 0.000 1.107 48 L CA -1.626 53.197 54.840 -0.028 0.000 0.806 48 L CB 0.745 42.781 42.059 -0.038 0.000 1.146 48 L HN -0.086 nan 8.230 nan 0.000 0.447 49 P HA 0.014 nan 4.420 nan 0.000 0.271 49 P C -0.835 176.453 177.300 -0.020 0.000 1.216 49 P CA -0.104 62.987 63.100 -0.015 0.000 0.771 49 P CB 1.443 33.136 31.700 -0.011 0.000 0.864 50 S N 1.596 117.290 115.700 -0.009 0.000 2.532 50 S HA 0.533 5.003 4.470 -0.000 0.000 0.299 50 S C 1.547 176.159 174.600 0.020 0.000 1.105 50 S CA -0.193 58.005 58.200 -0.003 0.000 1.018 50 S CB 0.885 64.087 63.200 0.002 0.000 1.021 50 S HN 0.526 nan 8.310 nan 0.000 0.483 51 G N 2.853 111.671 108.800 0.031 0.000 2.586 51 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 51 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 51 G C 1.014 175.937 174.900 0.039 0.000 1.216 51 G CA 1.571 46.692 45.100 0.035 0.000 0.786 51 G HN 0.693 nan 8.290 nan 0.000 0.583 52 E N -0.988 119.247 120.200 0.057 0.000 2.431 52 E HA 0.268 4.618 4.350 -0.000 0.000 0.200 52 E C 2.118 178.748 176.600 0.051 0.000 0.995 52 E CA -0.010 56.419 56.400 0.048 0.000 0.915 52 E CB -0.048 29.679 29.700 0.044 0.000 0.930 52 E HN 0.370 nan 8.360 nan 0.000 0.496 53 M N -1.047 118.595 119.600 0.070 0.000 2.428 53 M HA 0.211 4.691 4.480 -0.000 0.000 0.239 53 M C 0.977 177.301 176.300 0.040 0.000 1.121 53 M CA 0.823 56.162 55.300 0.065 0.000 1.019 53 M CB 0.291 32.954 32.600 0.105 0.000 1.485 53 M HN 0.280 nan 8.290 nan 0.000 0.484 54 G N 1.685 110.502 108.800 0.030 0.000 4.163 54 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.300 54 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.300 54 G C 0.157 175.064 174.900 0.011 0.000 1.488 54 G CA 0.044 45.155 45.100 0.018 0.000 1.052 54 G HN 0.469 nan 8.290 nan 0.000 0.687 55 R N 0.968 121.473 120.500 0.009 0.000 2.902 55 R HA 0.729 5.069 4.340 -0.000 0.000 0.258 55 R C -0.088 176.212 176.300 -0.001 0.000 1.071 55 R CA -0.230 55.869 56.100 -0.000 0.000 1.024 55 R CB 1.955 32.254 30.300 -0.002 0.000 1.184 55 R HN 0.894 nan 8.270 nan 0.000 0.492 56 K N -0.182 120.209 120.400 -0.015 0.000 2.685 56 K HA 0.322 4.642 4.320 -0.000 0.000 0.290 56 K C -1.860 174.722 176.600 -0.030 0.000 1.018 56 K CA -0.982 55.293 56.287 -0.021 0.000 0.860 56 K CB 1.386 33.858 32.500 -0.046 0.000 1.498 56 K HN 0.250 nan 8.250 nan 0.000 0.390 57 D N 0.756 121.139 120.400 -0.028 0.000 2.269 57 D HA 0.580 5.220 4.640 -0.000 0.000 0.244 57 D C -1.012 175.262 176.300 -0.044 0.000 0.992 57 D CA -0.436 53.547 54.000 -0.028 0.000 0.894 57 D CB 1.983 42.774 40.800 -0.016 0.000 1.248 57 D HN 0.506 nan 8.370 nan 0.000 0.468 58 L N 1.365 122.563 121.223 -0.042 0.000 2.493 58 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 58 L C -1.564 175.285 176.870 -0.035 0.000 0.954 58 L CA -0.511 54.300 54.840 -0.048 0.000 0.844 58 L CB 1.528 43.548 42.059 -0.064 0.000 1.302 58 L HN 0.313 nan 8.230 nan 0.000 0.405 59 I N 3.943 124.492 120.570 -0.034 0.000 2.569 59 I HA 0.484 4.654 4.170 -0.000 0.000 0.296 59 I C -0.790 175.306 176.117 -0.036 0.000 1.028 59 I CA -0.788 60.492 61.300 -0.033 0.000 1.082 59 I CB 2.157 40.133 38.000 -0.040 0.000 1.264 59 I HN 0.474 nan 8.210 nan 0.000 0.429 60 K N 6.650 127.026 120.400 -0.040 0.000 2.541 60 K HA 0.570 4.890 4.320 -0.000 0.000 0.250 60 K C -1.429 175.131 176.600 -0.067 0.000 0.950 60 K CA -0.653 55.602 56.287 -0.052 0.000 0.805 60 K CB 2.429 34.903 32.500 -0.044 0.000 1.166 60 K HN 0.424 nan 8.250 nan 0.000 0.430 61 I N 1.460 121.972 120.570 -0.098 0.000 2.439 61 I HA 0.236 4.406 4.170 -0.000 0.000 0.283 61 I C 0.102 176.111 176.117 -0.179 0.000 1.023 61 I CA -0.852 60.377 61.300 -0.117 0.000 1.100 61 I CB 1.109 39.040 38.000 -0.115 0.000 1.238 61 I HN 0.657 nan 8.210 nan 0.000 0.445 62 E N 6.050 126.160 120.200 -0.150 0.000 2.289 62 E HA 0.286 4.636 4.350 -0.000 0.000 0.278 62 E C -0.302 176.185 176.600 -0.189 0.000 1.032 62 E CA -0.388 55.905 56.400 -0.178 0.000 0.854 62 E CB 0.684 30.306 29.700 -0.130 0.000 1.046 62 E HN 0.562 nan 8.360 nan 0.000 0.409 63 N N 1.099 119.649 118.700 -0.250 0.000 2.882 63 N HA -0.120 4.620 4.740 -0.000 0.000 0.249 63 N C -1.197 174.163 175.510 -0.250 0.000 1.079 63 N CA 1.360 54.302 53.050 -0.179 0.000 0.800 63 N CB -1.571 36.874 38.487 -0.069 0.000 1.124 63 N HN 0.649 nan 8.380 nan 0.000 0.557 64 T N 0.224 114.466 114.554 -0.519 0.000 2.893 64 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 64 T C -0.666 173.546 174.700 -0.814 0.000 1.028 64 T CA -0.308 61.543 62.100 -0.414 0.000 0.995 64 T CB 1.572 70.311 68.868 -0.215 0.000 1.051 64 T HN 0.055 nan 8.240 nan 0.000 0.470 65 F N 0.856 120.811 119.950 0.009 0.000 2.601 65 F HA 0.604 5.131 4.527 -0.000 0.000 0.309 65 F C -0.310 175.504 175.800 0.023 0.000 1.089 65 F CA -1.124 56.885 58.000 0.014 0.000 0.940 65 F CB 1.358 40.362 39.000 0.007 0.000 1.273 65 F HN 0.246 nan 8.300 nan 0.000 0.450 66 L N 0.813 122.162 121.223 0.210 0.000 2.416 66 L HA 0.561 4.901 4.340 -0.000 0.000 0.263 66 L C 0.043 176.984 176.870 0.118 0.000 1.065 66 L CA -0.817 54.108 54.840 0.141 0.000 0.798 66 L CB 1.395 43.536 42.059 0.136 0.000 1.267 66 L HN 0.556 nan 8.230 nan 0.000 0.467 67 S N 0.090 115.839 115.700 0.081 0.000 2.586 67 S HA 0.047 4.517 4.470 -0.000 0.000 0.274 67 S C 0.927 175.559 174.600 0.053 0.000 1.281 67 S CA -0.740 57.492 58.200 0.052 0.000 1.035 67 S CB 1.312 64.526 63.200 0.024 0.000 0.962 67 S HN 0.668 nan 8.310 nan 0.000 0.512 68 E N 1.859 122.081 120.200 0.037 0.000 2.267 68 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 68 E C 0.596 177.214 176.600 0.030 0.000 0.998 68 E CA 1.577 57.996 56.400 0.032 0.000 0.830 68 E CB -0.199 29.512 29.700 0.018 0.000 0.751 68 E HN 0.716 nan 8.360 nan 0.000 0.491 69 D N 0.110 120.525 120.400 0.025 0.000 2.388 69 D HA -0.044 4.596 4.640 -0.000 0.000 0.208 69 D C 1.965 178.284 176.300 0.033 0.000 1.035 69 D CA 0.327 54.340 54.000 0.021 0.000 0.875 69 D CB 0.136 40.941 40.800 0.009 0.000 0.984 69 D HN 0.191 nan 8.370 nan 0.000 0.508 70 Q N -0.136 119.689 119.800 0.041 0.000 2.297 70 Q HA -0.045 4.295 4.340 -0.000 0.000 0.204 70 Q C 1.441 177.532 176.000 0.152 0.000 0.962 70 Q CA 0.793 56.635 55.803 0.065 0.000 0.879 70 Q CB 0.327 29.082 28.738 0.029 0.000 0.947 70 Q HN 0.161 nan 8.270 nan 0.000 0.462 71 V N 1.155 121.136 119.914 0.111 0.000 2.667 71 V HA -0.167 3.953 4.120 -0.000 0.000 0.252 71 V C 1.196 177.340 176.094 0.084 0.000 1.065 71 V CA 1.726 64.092 62.300 0.111 0.000 1.083 71 V CB -0.183 31.689 31.823 0.081 0.000 0.692 71 V HN 0.342 nan 8.190 nan 0.000 0.468 72 D N -0.743 119.692 120.400 0.057 0.000 2.213 72 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 72 D C 2.110 178.414 176.300 0.008 0.000 0.961 72 D CA 0.658 54.671 54.000 0.021 0.000 0.853 72 D CB -0.152 40.653 40.800 0.008 0.000 0.967 72 D HN 0.405 nan 8.370 nan 0.000 0.496 73 Q N 0.020 119.848 119.800 0.046 0.000 2.364 73 Q HA -0.110 4.230 4.340 -0.000 0.000 0.209 73 Q C 1.654 177.698 176.000 0.074 0.000 0.977 73 Q CA 0.527 56.355 55.803 0.042 0.000 0.885 73 Q CB 0.075 28.876 28.738 0.106 0.000 0.941 73 Q HN 0.149 nan 8.270 nan 0.000 0.464 74 L N -0.427 120.889 121.223 0.154 0.000 2.375 74 L HA 0.198 4.538 4.340 -0.000 0.000 0.215 74 L C 1.943 178.837 176.870 0.040 0.000 1.108 74 L CA 1.327 56.282 54.840 0.190 0.000 0.830 74 L CB -0.391 41.783 42.059 0.191 0.000 0.959 74 L HN 0.129 nan 8.230 nan 0.000 0.457 75 A N -0.592 122.216 122.820 -0.020 0.000 2.070 75 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 75 A C 2.174 179.672 177.584 -0.142 0.000 1.159 75 A CA 1.666 53.667 52.037 -0.059 0.000 0.656 75 A CB -0.626 18.340 19.000 -0.056 0.000 0.800 75 A HN 0.493 nan 8.150 nan 0.000 0.453 76 L N -2.209 118.860 121.223 -0.257 0.000 2.068 76 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 76 L C 2.521 179.212 176.870 -0.299 0.000 1.076 76 L CA 1.097 55.696 54.840 -0.400 0.000 0.753 76 L CB -0.539 41.176 42.059 -0.574 0.000 0.910 76 L HN 0.466 nan 8.230 nan 0.000 0.439 77 Y N 0.070 120.346 120.300 -0.040 0.000 2.153 77 Y HA 0.078 4.628 4.550 0.000 0.000 0.289 77 Y C 1.589 177.468 175.900 -0.035 0.000 1.119 77 Y CA 0.419 58.497 58.100 -0.036 0.000 1.116 77 Y CB -0.521 37.896 38.460 -0.070 0.000 1.004 77 Y HN 0.017 nan 8.280 nan 0.000 0.501 78 A N 1.348 124.246 122.820 0.131 0.000 3.064 78 A HA 0.349 4.669 4.320 -0.000 0.000 0.339 78 A C -1.766 175.839 177.584 0.035 0.000 1.078 78 A CA -1.323 50.756 52.037 0.070 0.000 0.869 78 A CB -0.134 18.903 19.000 0.062 0.000 1.067 78 A HN 0.093 nan 8.150 nan 0.000 0.480 79 P HA -0.264 nan 4.420 nan 0.000 0.217 79 P C 0.804 178.103 177.300 -0.002 0.000 1.148 79 P CA 1.540 64.631 63.100 -0.015 0.000 0.834 79 P CB 0.152 31.834 31.700 -0.031 0.000 0.783 80 Q N -1.175 118.632 119.800 0.012 0.000 2.201 80 Q HA 0.538 4.878 4.340 -0.000 0.000 0.236 80 Q C 0.287 176.301 176.000 0.023 0.000 0.857 80 Q CA -0.584 55.221 55.803 0.003 0.000 1.025 80 Q CB 0.240 28.978 28.738 -0.001 0.000 1.124 80 Q HN -0.003 nan 8.270 nan 0.000 0.473 81 A N 1.203 124.051 122.820 0.047 0.000 2.272 81 A HA 0.618 4.938 4.320 -0.000 0.000 0.275 81 A C 0.144 177.769 177.584 0.068 0.000 1.096 81 A CA 0.074 52.163 52.037 0.086 0.000 0.822 81 A CB 0.788 19.831 19.000 0.072 0.000 1.088 81 A HN 0.478 nan 8.150 nan 0.000 0.495 82 T N -1.450 113.171 114.554 0.111 0.000 3.031 82 T HA 0.531 4.881 4.350 -0.000 0.000 0.305 82 T C -0.552 174.204 174.700 0.093 0.000 0.985 82 T CA -0.179 61.974 62.100 0.089 0.000 1.008 82 T CB 0.221 69.144 68.868 0.093 0.000 1.005 82 T HN 1.660 nan 8.240 nan 0.000 0.444 83 V N 1.592 121.551 119.914 0.075 0.000 2.465 83 V HA 0.658 4.778 4.120 -0.000 0.000 0.279 83 V C -0.476 175.666 176.094 0.081 0.000 1.045 83 V CA -0.756 61.590 62.300 0.077 0.000 0.938 83 V CB 0.976 32.849 31.823 0.084 0.000 0.986 83 V HN 0.893 nan 8.190 nan 0.000 0.467 84 N N 4.520 123.269 118.700 0.082 0.000 2.483 84 N HA 0.398 5.138 4.740 -0.000 0.000 0.267 84 N C -0.606 174.977 175.510 0.121 0.000 0.998 84 N CA -0.483 52.619 53.050 0.088 0.000 0.918 84 N CB 2.030 40.560 38.487 0.072 0.000 1.215 84 N HN 0.688 nan 8.380 nan 0.000 0.500 85 R N 1.999 122.596 120.500 0.163 0.000 2.389 85 R HA 0.432 4.772 4.340 -0.000 0.000 0.295 85 R C 0.025 176.465 176.300 0.232 0.000 1.075 85 R CA 0.108 56.387 56.100 0.299 0.000 1.005 85 R CB 1.025 31.451 30.300 0.211 0.000 0.987 85 R HN 0.462 nan 8.270 nan 0.000 0.452 86 I N 1.572 122.320 120.570 0.297 0.000 2.545 86 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 86 I C -0.518 175.707 176.117 0.181 0.000 1.040 86 I CA -0.576 60.821 61.300 0.161 0.000 1.068 86 I CB 2.212 40.249 38.000 0.062 0.000 1.251 86 I HN 0.538 nan 8.210 nan 0.000 0.424 87 D N 6.154 126.617 120.400 0.106 0.000 2.934 87 D HA 0.129 4.769 4.640 -0.000 0.000 0.230 87 D C -0.265 176.075 176.300 0.066 0.000 1.204 87 D CA -0.284 53.766 54.000 0.083 0.000 0.873 87 D CB 1.868 42.709 40.800 0.068 0.000 1.645 87 D HN 0.639 nan 8.370 nan 0.000 0.502 88 N N 3.427 122.159 118.700 0.052 0.000 2.727 88 N HA -0.287 4.453 4.740 -0.000 0.000 0.249 88 N C -0.622 175.069 175.510 0.302 0.000 1.048 88 N CA 1.031 54.179 53.050 0.162 0.000 0.714 88 N CB -1.258 37.315 38.487 0.143 0.000 0.959 88 N HN 0.629 nan 8.380 nan 0.000 0.544 89 Y N -2.873 117.451 120.300 0.040 0.000 4.177 89 Y HA -0.281 4.269 4.550 -0.000 0.000 0.227 89 Y C 0.396 176.316 175.900 0.034 0.000 1.154 89 Y CA 1.378 59.498 58.100 0.032 0.000 1.887 89 Y CB -1.407 37.067 38.460 0.023 0.000 1.594 89 Y HN 0.267 nan 8.280 nan 0.000 0.668 90 E N -0.763 119.519 120.200 0.137 0.000 2.340 90 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 90 E C -0.555 176.093 176.600 0.079 0.000 0.891 90 E CA -1.006 55.456 56.400 0.103 0.000 0.757 90 E CB 2.269 32.024 29.700 0.092 0.000 1.231 90 E HN -0.122 nan 8.360 nan 0.000 0.439 91 V N 2.938 122.894 119.914 0.070 0.000 2.242 91 V HA -0.022 4.098 4.120 -0.000 0.000 0.242 91 V C 1.537 177.664 176.094 0.055 0.000 1.240 91 V CA 0.116 62.456 62.300 0.065 0.000 1.211 91 V CB -0.596 31.262 31.823 0.059 0.000 1.338 91 V HN 0.550 nan 8.190 nan 0.000 0.499 92 V N 1.107 121.054 119.914 0.055 0.000 3.510 92 V HA 0.431 4.551 4.120 -0.000 0.000 0.270 92 V C 0.936 177.044 176.094 0.024 0.000 1.201 92 V CA 0.843 63.163 62.300 0.033 0.000 1.166 92 V CB -0.536 31.298 31.823 0.019 0.000 0.825 92 V HN 0.729 nan 8.190 nan 0.000 0.484 93 G N 0.028 108.852 108.800 0.040 0.000 2.635 93 G HA2 0.454 4.414 3.960 -0.000 0.000 0.295 93 G HA3 0.454 4.414 3.960 -0.000 0.000 0.295 93 G C -1.453 173.477 174.900 0.050 0.000 1.359 93 G CA -0.632 44.488 45.100 0.034 0.000 1.232 93 G HN 0.010 nan 8.290 nan 0.000 0.597 94 K N 1.525 121.949 120.400 0.039 0.000 2.307 94 K HA 0.726 5.046 4.320 -0.000 0.000 0.263 94 K C -0.453 176.167 176.600 0.034 0.000 0.973 94 K CA -0.377 55.935 56.287 0.042 0.000 0.846 94 K CB 1.732 34.253 32.500 0.034 0.000 1.100 94 K HN 0.491 nan 8.250 nan 0.000 0.438 95 S N 2.286 118.010 115.700 0.040 0.000 2.677 95 S HA 0.624 5.094 4.470 -0.000 0.000 0.304 95 S C -0.988 173.629 174.600 0.028 0.000 1.108 95 S CA -0.850 57.370 58.200 0.033 0.000 0.944 95 S CB 2.120 65.346 63.200 0.042 0.000 1.127 95 S HN 0.531 nan 8.310 nan 0.000 0.511 96 R N 2.198 122.709 120.500 0.019 0.000 2.538 96 R HA 0.470 4.809 4.340 -0.000 0.000 0.292 96 R C -3.033 173.275 176.300 0.014 0.000 1.008 96 R CA -1.792 54.315 56.100 0.011 0.000 0.896 96 R CB 1.044 31.342 30.300 -0.003 0.000 1.187 96 R HN 0.378 nan 8.270 nan 0.000 0.440 97 P HA 0.110 nan 4.420 nan 0.000 0.269 97 P C -1.061 176.238 177.300 -0.001 0.000 1.252 97 P CA -0.091 63.019 63.100 0.016 0.000 0.780 97 P CB 0.931 32.646 31.700 0.025 0.000 0.829 98 S N 3.708 119.406 115.700 -0.003 0.000 2.509 98 S HA 0.406 4.876 4.470 -0.000 0.000 0.297 98 S C 0.303 174.892 174.600 -0.018 0.000 1.118 98 S CA -1.109 57.084 58.200 -0.011 0.000 1.074 98 S CB 1.051 64.246 63.200 -0.007 0.000 1.038 98 S HN 0.336 nan 8.310 nan 0.000 0.498 99 L N 3.833 125.040 121.223 -0.028 0.000 2.628 99 L HA 0.152 4.492 4.340 -0.000 0.000 0.274 99 L C -1.505 175.352 176.870 -0.021 0.000 1.209 99 L CA -0.834 53.985 54.840 -0.035 0.000 0.930 99 L CB -0.075 41.962 42.059 -0.037 0.000 1.183 99 L HN 0.597 nan 8.230 nan 0.000 0.492 100 P HA 0.154 nan 4.420 nan 0.000 0.278 100 P C 0.024 177.322 177.300 -0.004 0.000 1.266 100 P CA -0.554 62.541 63.100 -0.009 0.000 0.807 100 P CB 1.246 32.942 31.700 -0.007 0.000 1.094 101 E N 0.295 120.496 120.200 0.001 0.000 2.072 101 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 101 E C 0.954 177.564 176.600 0.017 0.000 0.985 101 E CA 1.328 57.731 56.400 0.005 0.000 0.801 101 E CB 0.122 29.822 29.700 -0.000 0.000 0.750 101 E HN 0.561 nan 8.360 nan 0.000 0.452 102 R N -0.638 119.874 120.500 0.021 0.000 2.739 102 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 102 R C -0.880 175.451 176.300 0.051 0.000 1.010 102 R CA -0.707 55.420 56.100 0.045 0.000 0.897 102 R CB 1.155 31.474 30.300 0.032 0.000 1.236 102 R HN -0.230 nan 8.270 nan 0.000 0.466 103 I N 1.813 122.442 120.570 0.097 0.000 2.406 103 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 103 I C -0.790 175.411 176.117 0.140 0.000 0.999 103 I CA -0.586 60.769 61.300 0.091 0.000 1.124 103 I CB 1.655 39.694 38.000 0.066 0.000 1.289 103 I HN 0.701 nan 8.210 nan 0.000 0.441 104 D N 4.656 125.110 120.400 0.090 0.000 2.433 104 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 104 D C 0.524 176.874 176.300 0.084 0.000 1.026 104 D CA -0.309 53.749 54.000 0.096 0.000 0.884 104 D CB 1.854 42.685 40.800 0.052 0.000 1.384 104 D HN 0.485 nan 8.370 nan 0.000 0.477 105 N N -0.962 117.799 118.700 0.101 0.000 2.624 105 N HA -0.285 4.455 4.740 -0.000 0.000 0.222 105 N C 1.275 176.835 175.510 0.084 0.000 0.908 105 N CA 1.966 55.064 53.050 0.080 0.000 1.919 105 N CB -1.016 37.493 38.487 0.035 0.000 0.893 105 N HN 0.345 nan 8.380 nan 0.000 0.549 106 V N -1.904 118.059 119.914 0.083 0.000 2.878 106 V HA 0.285 4.405 4.120 -0.000 0.000 0.250 106 V C 0.917 177.078 176.094 0.111 0.000 1.075 106 V CA 0.644 62.999 62.300 0.091 0.000 1.096 106 V CB -0.246 31.638 31.823 0.102 0.000 0.724 106 V HN 0.243 nan 8.190 nan 0.000 0.467 107 L N 0.790 122.081 121.223 0.114 0.000 2.421 107 L HA 0.559 4.899 4.340 -0.000 0.000 0.263 107 L C -0.472 176.496 176.870 0.162 0.000 1.122 107 L CA -0.612 54.257 54.840 0.048 0.000 0.804 107 L CB 1.633 43.562 42.059 -0.216 0.000 1.150 107 L HN -0.034 nan 8.230 nan 0.000 0.457 108 V N 0.877 120.852 119.914 0.102 0.000 2.407 108 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 108 V C -0.092 176.144 176.094 0.238 0.000 1.018 108 V CA -0.760 61.662 62.300 0.204 0.000 0.842 108 V CB 1.700 33.614 31.823 0.151 0.000 0.996 108 V HN 0.918 nan 8.190 nan 0.000 0.426 109 C N 9.445 129.007 119.300 0.436 0.000 2.517 109 C HA 0.132 4.592 4.460 -0.000 0.000 0.403 109 C C 0.142 175.234 174.990 0.170 0.000 1.467 109 C CA -0.591 58.687 59.018 0.432 0.000 1.542 109 C CB 0.161 28.066 27.740 0.275 0.000 2.482 109 C HN 0.825 nan 8.230 nan 0.000 0.610 110 P HA -0.106 nan 4.420 nan 0.000 0.230 110 P C 0.087 177.291 177.300 -0.159 0.000 1.158 110 P CA 0.904 63.800 63.100 -0.339 0.000 0.769 110 P CB -0.205 31.052 31.700 -0.738 0.000 0.807 111 N N 1.013 119.720 118.700 0.012 0.000 2.401 111 N HA 0.021 4.761 4.740 -0.000 0.000 0.255 111 N C 1.139 176.831 175.510 0.304 0.000 1.110 111 N CA 0.083 53.263 53.050 0.217 0.000 0.949 111 N CB 0.436 39.144 38.487 0.369 0.000 1.110 111 N HN -0.112 nan 8.380 nan 0.000 0.490 112 S N 2.688 118.476 115.700 0.146 0.000 2.442 112 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 112 S C 1.231 175.941 174.600 0.182 0.000 1.007 112 S CA 0.809 59.046 58.200 0.060 0.000 0.965 112 S CB -0.271 62.914 63.200 -0.024 0.000 0.773 112 S HN 0.674 nan 8.310 nan 0.000 0.504 113 N N 0.318 119.123 118.700 0.175 0.000 2.313 113 N HA 0.160 4.900 4.740 -0.000 0.000 0.207 113 N C -0.291 175.301 175.510 0.137 0.000 1.141 113 N CA -0.245 52.888 53.050 0.139 0.000 0.830 113 N CB 0.037 38.581 38.487 0.094 0.000 1.008 113 N HN 0.506 nan 8.380 nan 0.000 0.481 114 C N 0.134 119.542 119.300 0.180 0.000 2.593 114 C HA 0.252 4.712 4.460 -0.000 0.000 0.409 114 C C 2.149 177.102 174.990 -0.061 0.000 1.304 114 C CA -0.789 58.245 59.018 0.027 0.000 2.007 114 C CB -0.978 26.714 27.740 -0.080 0.000 2.614 114 C HN 0.517 nan 8.230 nan 0.000 0.585 115 I N 4.676 125.192 120.570 -0.090 0.000 2.567 115 I HA -0.118 4.052 4.170 -0.000 0.000 0.257 115 I C 2.513 178.477 176.117 -0.256 0.000 1.184 115 I CA 2.271 63.488 61.300 -0.137 0.000 1.451 115 I CB -0.037 37.873 38.000 -0.151 0.000 1.089 115 I HN 0.902 nan 8.210 nan 0.000 0.441 116 S N -0.794 114.669 115.700 -0.393 0.000 2.465 116 S HA -0.233 4.237 4.470 -0.000 0.000 0.241 116 S C 1.947 176.370 174.600 -0.294 0.000 1.000 116 S CA 1.236 59.167 58.200 -0.447 0.000 0.964 116 S CB -0.831 62.138 63.200 -0.385 0.000 0.763 116 S HN 0.566 nan 8.310 nan 0.000 0.512 117 H N 1.225 120.259 119.070 -0.059 0.000 2.415 117 H HA 0.358 4.914 4.556 -0.000 0.000 0.297 117 H C 2.465 177.770 175.328 -0.039 0.000 1.048 117 H CA 1.180 57.211 56.048 -0.029 0.000 1.365 117 H CB -0.590 29.166 29.762 -0.009 0.000 1.421 117 H HN 0.609 nan 8.280 nan 0.000 0.533 118 A N 0.842 123.694 122.820 0.053 0.000 2.030 118 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 118 A C 0.963 178.533 177.584 -0.024 0.000 1.164 118 A CA 0.317 52.364 52.037 0.015 0.000 0.697 118 A CB 0.380 19.386 19.000 0.010 0.000 0.827 118 A HN 0.138 nan 8.150 nan 0.000 0.457 119 E N 0.035 120.193 120.200 -0.070 0.000 2.232 119 E HA 0.321 4.671 4.350 -0.000 0.000 0.264 119 E C -2.527 174.024 176.600 -0.081 0.000 0.973 119 E CA -2.186 54.165 56.400 -0.082 0.000 0.849 119 E CB 0.471 30.099 29.700 -0.119 0.000 1.198 119 E HN 0.052 nan 8.360 nan 0.000 0.407 120 P HA 0.064 nan 4.420 nan 0.000 0.235 120 P C -0.415 176.858 177.300 -0.045 0.000 1.765 120 P CA 0.091 63.167 63.100 -0.040 0.000 1.034 120 P CB -0.392 31.294 31.700 -0.024 0.000 1.984 121 V N -2.022 117.849 119.914 -0.071 0.000 3.007 121 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 121 V C -0.021 176.074 176.094 0.001 0.000 1.120 121 V CA -1.008 61.264 62.300 -0.046 0.000 0.980 121 V CB 1.891 33.624 31.823 -0.150 0.000 1.033 121 V HN 0.054 nan 8.190 nan 0.000 0.429 122 S N 2.434 118.175 115.700 0.068 0.000 2.565 122 S HA 0.505 4.975 4.470 -0.000 0.000 0.274 122 S C 0.561 175.253 174.600 0.154 0.000 1.309 122 S CA -0.128 58.125 58.200 0.088 0.000 1.043 122 S CB 1.039 64.284 63.200 0.075 0.000 0.939 122 S HN 1.345 nan 8.310 nan 0.000 0.504 123 S N 2.117 117.907 115.700 0.150 0.000 2.576 123 S HA 0.500 4.970 4.470 -0.000 0.000 0.272 123 S C 0.044 174.741 174.600 0.161 0.000 1.352 123 S CA -0.620 57.697 58.200 0.195 0.000 1.021 123 S CB 0.886 64.264 63.200 0.298 0.000 0.887 123 S HN 0.617 nan 8.310 nan 0.000 0.542 124 S N 0.736 116.449 115.700 0.022 0.000 2.584 124 S HA 0.626 5.096 4.470 -0.000 0.000 0.280 124 S C -1.831 172.611 174.600 -0.263 0.000 1.162 124 S CA -0.759 57.429 58.200 -0.021 0.000 0.951 124 S CB 0.066 63.202 63.200 -0.107 0.000 1.108 124 S HN 0.562 nan 8.310 nan 0.000 0.464 125 F N 1.956 121.913 119.950 0.012 0.000 2.593 125 F HA 0.826 5.353 4.527 -0.000 0.000 0.320 125 F C 0.388 176.189 175.800 0.000 0.000 1.060 125 F CA -0.752 57.261 58.000 0.022 0.000 0.940 125 F CB 1.999 41.035 39.000 0.060 0.000 1.268 125 F HN 0.679 nan 8.300 nan 0.000 0.475 126 A N 1.658 124.580 122.820 0.171 0.000 2.271 126 A HA 0.702 5.022 4.320 -0.000 0.000 0.317 126 A C -0.962 176.684 177.584 0.104 0.000 1.245 126 A CA -0.626 51.463 52.037 0.087 0.000 0.857 126 A CB 0.388 19.405 19.000 0.029 0.000 1.175 126 A HN 0.524 nan 8.150 nan 0.000 0.512 127 V N 3.055 123.010 119.914 0.069 0.000 2.649 127 V HA 0.552 4.672 4.120 -0.000 0.000 0.292 127 V C 0.587 176.699 176.094 0.030 0.000 1.055 127 V CA -0.178 62.149 62.300 0.046 0.000 1.023 127 V CB 1.051 32.883 31.823 0.014 0.000 0.992 127 V HN 0.900 nan 8.190 nan 0.000 0.480 128 R N 3.515 124.033 120.500 0.029 0.000 2.745 128 R HA 0.228 4.568 4.340 -0.000 0.000 0.290 128 R C -0.688 175.626 176.300 0.023 0.000 1.260 128 R CA -0.686 55.427 56.100 0.021 0.000 1.045 128 R CB 1.080 31.394 30.300 0.022 0.000 1.257 128 R HN 0.804 nan 8.270 nan 0.000 0.400 129 K N 4.443 124.850 120.400 0.013 0.000 2.436 129 K HA 0.028 4.348 4.320 -0.000 0.000 0.282 129 K C -0.142 176.472 176.600 0.022 0.000 1.044 129 K CA 0.252 56.549 56.287 0.016 0.000 1.028 129 K CB 0.752 33.255 32.500 0.005 0.000 0.919 129 K HN 0.535 nan 8.250 nan 0.000 0.474 130 R N 2.817 123.337 120.500 0.034 0.000 2.601 130 R HA 0.336 4.676 4.340 -0.000 0.000 0.220 130 R C 1.224 177.540 176.300 0.026 0.000 1.329 130 R CA 0.403 56.521 56.100 0.029 0.000 1.043 130 R CB 0.264 30.585 30.300 0.036 0.000 1.807 130 R HN 0.753 nan 8.270 nan 0.000 0.537 131 A N 0.652 123.486 122.820 0.023 0.000 1.848 131 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 131 A C 1.505 179.104 177.584 0.024 0.000 1.220 131 A CA 2.512 54.561 52.037 0.019 0.000 0.645 131 A CB -1.018 17.991 19.000 0.016 0.000 0.842 131 A HN 0.784 nan 8.150 nan 0.000 0.451 132 N N -1.127 117.591 118.700 0.031 0.000 2.545 132 N HA 0.090 4.830 4.740 -0.000 0.000 0.190 132 N C 0.572 176.118 175.510 0.060 0.000 1.043 132 N CA 0.710 53.782 53.050 0.037 0.000 0.879 132 N CB 0.210 38.715 38.487 0.031 0.000 1.210 132 N HN 0.770 nan 8.380 nan 0.000 0.437 133 D N 0.127 120.572 120.400 0.075 0.000 2.567 133 D HA 0.241 4.881 4.640 -0.000 0.000 0.275 133 D C -0.542 175.854 176.300 0.161 0.000 1.195 133 D CA -0.409 53.679 54.000 0.147 0.000 1.087 133 D CB 0.988 41.852 40.800 0.107 0.000 1.165 133 D HN -0.216 nan 8.370 nan 0.000 0.609 134 I N 0.112 120.867 120.570 0.307 0.000 2.441 134 I HA 0.474 4.644 4.170 -0.000 0.000 0.295 134 I C 0.023 176.247 176.117 0.178 0.000 0.994 134 I CA -0.865 60.540 61.300 0.176 0.000 1.144 134 I CB 1.476 39.498 38.000 0.036 0.000 1.314 134 I HN 0.558 nan 8.210 nan 0.000 0.445 135 A N 7.047 129.931 122.820 0.107 0.000 2.292 135 A HA 0.845 5.165 4.320 -0.000 0.000 0.319 135 A C -0.820 176.836 177.584 0.119 0.000 1.206 135 A CA -0.506 51.593 52.037 0.103 0.000 0.835 135 A CB 0.477 19.513 19.000 0.061 0.000 1.164 135 A HN 0.667 nan 8.150 nan 0.000 0.505 136 L N 2.397 123.725 121.223 0.174 0.000 2.325 136 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 136 L C 0.092 177.193 176.870 0.384 0.000 1.004 136 L CA -0.443 54.555 54.840 0.264 0.000 0.823 136 L CB 1.751 43.909 42.059 0.166 0.000 1.236 136 L HN 0.775 nan 8.230 nan 0.000 0.415 137 K N 3.155 123.742 120.400 0.312 0.000 2.293 137 K HA 0.312 4.632 4.320 -0.000 0.000 0.267 137 K C -0.622 176.019 176.600 0.068 0.000 1.010 137 K CA -0.526 55.857 56.287 0.160 0.000 0.875 137 K CB 1.534 34.053 32.500 0.031 0.000 1.106 137 K HN 0.651 nan 8.250 nan 0.000 0.450 138 C N 4.615 123.880 119.300 -0.058 0.000 2.662 138 C HA 0.066 4.526 4.460 -0.000 0.000 0.420 138 C C 1.819 176.598 174.990 -0.352 0.000 1.314 138 C CA 0.032 58.746 59.018 -0.508 0.000 1.963 138 C CB -0.087 27.496 27.740 -0.261 0.000 2.686 138 C HN 1.111 nan 8.230 nan 0.000 0.609 139 K N 2.613 122.723 120.400 -0.483 0.000 2.217 139 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 139 K C 0.847 177.138 176.600 -0.515 0.000 1.051 139 K CA 1.773 57.770 56.287 -0.484 0.000 0.952 139 K CB -0.074 32.046 32.500 -0.633 0.000 0.736 139 K HN 0.876 nan 8.250 nan 0.000 0.453 140 Y N 0.137 120.330 120.300 -0.179 0.000 2.186 140 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 140 Y C 2.689 178.538 175.900 -0.086 0.000 1.109 140 Y CA 1.011 59.038 58.100 -0.121 0.000 1.099 140 Y CB -0.746 37.636 38.460 -0.131 0.000 1.030 140 Y HN 0.304 nan 8.280 nan 0.000 0.495 141 C N -0.124 119.230 119.300 0.090 0.000 2.522 141 C HA 0.165 4.625 4.460 -0.000 0.000 0.271 141 C C 0.988 175.985 174.990 0.012 0.000 1.425 141 C CA 0.104 59.158 59.018 0.061 0.000 1.751 141 C CB -1.340 26.459 27.740 0.099 0.000 1.775 141 C HN 0.691 nan 8.230 nan 0.000 0.557 142 E N -0.727 119.453 120.200 -0.034 0.000 3.170 142 E HA -0.233 4.117 4.350 -0.000 0.000 0.284 142 E C -0.127 176.425 176.600 -0.081 0.000 0.967 142 E CA 0.838 57.200 56.400 -0.063 0.000 0.919 142 E CB -0.960 28.708 29.700 -0.052 0.000 1.469 142 E HN 0.686 nan 8.360 nan 0.000 0.444 143 K N 0.995 121.346 120.400 -0.082 0.000 2.126 143 K HA 0.338 4.658 4.320 -0.000 0.000 0.257 143 K C -0.120 176.212 176.600 -0.447 0.000 1.007 143 K CA 0.045 56.175 56.287 -0.262 0.000 0.928 143 K CB 0.908 33.271 32.500 -0.228 0.000 1.013 143 K HN 0.120 nan 8.250 nan 0.000 0.473 144 E N 1.367 121.158 120.200 -0.682 0.000 2.238 144 E HA 0.490 4.840 4.350 -0.000 0.000 0.267 144 E C -1.321 174.797 176.600 -0.804 0.000 0.887 144 E CA -0.636 55.462 56.400 -0.505 0.000 0.769 144 E CB 0.745 30.318 29.700 -0.211 0.000 1.187 144 E HN 0.306 nan 8.360 nan 0.000 0.416 145 F N 0.593 120.604 119.950 0.101 0.000 2.626 145 F HA 0.309 4.836 4.527 0.000 0.000 0.311 145 F C 0.136 175.958 175.800 0.037 0.000 1.088 145 F CA -1.024 57.014 58.000 0.064 0.000 0.949 145 F CB 1.867 40.909 39.000 0.071 0.000 1.322 145 F HN 0.234 nan 8.300 nan 0.000 0.461 146 S N 0.127 115.948 115.700 0.202 0.000 2.531 146 S HA 0.082 4.552 4.470 -0.000 0.000 0.279 146 S C 1.191 175.806 174.600 0.024 0.000 1.305 146 S CA -0.216 58.027 58.200 0.072 0.000 1.058 146 S CB -0.041 63.157 63.200 -0.004 0.000 0.899 146 S HN 0.804 nan 8.310 nan 0.000 0.493 147 H N 4.747 123.838 119.070 0.036 0.000 2.518 147 H HA -0.071 4.485 4.556 -0.000 0.000 0.294 147 H C 1.402 176.719 175.328 -0.017 0.000 1.083 147 H CA 2.172 58.210 56.048 -0.016 0.000 1.264 147 H CB -0.219 29.520 29.762 -0.038 0.000 1.370 147 H HN 0.563 nan 8.280 nan 0.000 0.560 148 N N 0.603 118.945 118.700 -0.597 0.000 2.142 148 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 148 N C 1.987 177.413 175.510 -0.140 0.000 1.023 148 N CA 1.514 54.337 53.050 -0.378 0.000 0.852 148 N CB -0.229 38.060 38.487 -0.329 0.000 0.998 148 N HN 0.350 nan 8.380 nan 0.000 0.424 149 V N 1.203 121.057 119.914 -0.101 0.000 2.358 149 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 149 V C 2.456 178.487 176.094 -0.106 0.000 1.047 149 V CA 1.047 63.305 62.300 -0.069 0.000 1.035 149 V CB -0.448 31.364 31.823 -0.018 0.000 0.658 149 V HN 0.046 nan 8.190 nan 0.000 0.452 150 V N -0.293 119.554 119.914 -0.111 0.000 2.515 150 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 150 V C 1.344 177.380 176.094 -0.097 0.000 1.058 150 V CA 0.986 63.183 62.300 -0.171 0.000 1.064 150 V CB -0.518 31.153 31.823 -0.253 0.000 0.675 150 V HN 0.432 nan 8.190 nan 0.000 0.461 151 L N 1.637 122.843 121.223 -0.027 0.000 2.391 151 L HA 0.454 4.794 4.340 -0.000 0.000 0.249 151 L C 0.280 177.166 176.870 0.027 0.000 1.308 151 L CA 0.172 55.040 54.840 0.046 0.000 1.209 151 L CB -0.335 41.801 42.059 0.128 0.000 1.401 151 L HN 0.270 nan 8.230 nan 0.000 0.416 152 A N 1.998 124.821 122.820 0.004 0.000 3.306 152 A HA 0.269 4.589 4.320 -0.000 0.000 0.236 152 A C -0.280 177.302 177.584 -0.005 0.000 1.182 152 A CA -0.672 51.364 52.037 -0.002 0.000 1.024 152 A CB -0.065 18.922 19.000 -0.022 0.000 1.384 152 A HN 0.582 nan 8.150 nan 0.000 0.751 153 N N 0.000 118.708 118.700 0.014 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.061 53.050 0.019 0.000 0.885 153 N CB 0.000 38.511 38.487 0.040 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667