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 1cpm_1_A DATA FIRST_RESID 1 DATA SEQUENCE FDcAEYRSTN IYGYGLYEVS MKPAKNTGIV SSFFTYTGPA HGTQWDEIDI DATA SEQUENCE EFLGKDTTKV QFNYYTNGVG GHEKVISLGF DASKGFHTYA FDWQPGYIKW DATA SEQUENCE YVDGVLKHTA TANIPSTPGK IMMNLWNGTG VDDWLGSYNG ANPLYAEYDW DATA SEQUENCE VKYTSNQTGG SFFEPFNSYN SGTWEKADGY SNGGVFNcTW RANNVNFTND DATA SEQUENCE GKLKLGLTSS AYNA 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.776 175.800 -0.040 0.000 0.967 1 F CA 0.000 57.966 58.000 -0.057 0.000 1.383 1 F CB 0.000 39.004 39.000 0.006 0.000 1.145 2 D N 1.745 122.217 120.400 0.121 0.000 2.256 2 D HA 0.647 5.287 4.640 -0.001 0.000 0.246 2 D C -0.596 175.755 176.300 0.085 0.000 1.042 2 D CA -0.062 53.981 54.000 0.070 0.000 0.841 2 D CB 2.017 42.843 40.800 0.043 0.000 1.223 2 D HN 0.687 nan 8.370 nan 0.000 0.470 3 c N 0.055 118.707 118.600 0.087 0.000 3.157 3 c HA 1.009 5.578 4.570 -0.001 0.000 0.368 3 c C -0.432 173.865 174.090 0.344 0.000 1.623 3 c CA -0.788 55.645 56.329 0.174 0.000 1.530 3 c CB 0.792 43.396 42.510 0.156 0.000 2.152 3 c HN 0.647 nan 8.230 nan 0.000 0.456 4 A N 0.102 123.213 122.820 0.484 0.000 2.486 4 A HA 0.843 5.162 4.320 -0.001 0.000 0.300 4 A C -1.160 176.548 177.584 0.207 0.000 1.048 4 A CA -0.104 52.135 52.037 0.337 0.000 0.696 4 A CB 1.410 20.499 19.000 0.148 0.000 1.278 4 A HN 1.041 nan 8.150 nan 0.000 0.405 5 E N 0.910 121.053 120.200 -0.096 0.000 2.291 5 E HA 0.470 4.820 4.350 -0.001 0.000 0.276 5 E C -2.355 174.175 176.600 -0.117 0.000 0.896 5 E CA -0.420 55.779 56.400 -0.336 0.000 0.774 5 E CB 1.594 30.599 29.700 -1.158 0.000 1.227 5 E HN 0.604 nan 8.360 nan 0.000 0.413 6 Y N 4.779 124.946 120.300 -0.221 0.000 2.341 6 Y HA 0.496 5.046 4.550 -0.000 0.000 0.338 6 Y C -0.735 175.157 175.900 -0.013 0.000 0.965 6 Y CA -0.758 57.264 58.100 -0.129 0.000 1.108 6 Y CB 0.887 39.193 38.460 -0.257 0.000 1.180 6 Y HN 0.581 nan 8.280 nan 0.000 0.458 7 R N 1.980 122.441 120.500 -0.064 0.000 2.774 7 R HA 0.733 5.073 4.340 -0.001 0.000 0.272 7 R C -0.990 175.403 176.300 0.154 0.000 1.000 7 R CA -0.966 55.170 56.100 0.060 0.000 0.906 7 R CB 1.249 31.515 30.300 -0.058 0.000 1.227 7 R HN 0.616 nan 8.270 nan 0.000 0.468 8 S N -0.453 115.286 115.700 0.065 0.000 2.592 8 S HA 0.079 4.548 4.470 -0.001 0.000 0.271 8 S C 1.028 175.501 174.600 -0.212 0.000 1.326 8 S CA -0.010 57.998 58.200 -0.320 0.000 1.024 8 S CB 1.343 64.246 63.200 -0.496 0.000 0.921 8 S HN 0.738 nan 8.310 nan 0.000 0.527 9 T N -0.152 114.232 114.554 -0.284 0.000 3.035 9 T HA 0.124 4.474 4.350 -0.001 0.000 0.259 9 T C 0.391 174.950 174.700 -0.236 0.000 1.078 9 T CA 0.261 62.240 62.100 -0.201 0.000 1.132 9 T CB -0.692 68.072 68.868 -0.174 0.000 0.900 9 T HN 0.656 nan 8.240 nan 0.000 0.480 10 N N 0.981 119.497 118.700 -0.306 0.000 2.604 10 N HA 0.647 5.386 4.740 -0.001 0.000 0.297 10 N C -0.493 174.721 175.510 -0.493 0.000 1.266 10 N CA -1.078 51.736 53.050 -0.393 0.000 0.961 10 N CB 1.059 39.259 38.487 -0.479 0.000 1.166 10 N HN 0.397 nan 8.380 nan 0.000 0.601 11 I N -2.458 117.752 120.570 -0.599 0.000 2.648 11 I HA 0.580 4.750 4.170 -0.001 0.000 0.304 11 I C -1.332 174.291 176.117 -0.823 0.000 1.009 11 I CA -0.789 60.213 61.300 -0.498 0.000 1.114 11 I CB 1.190 39.044 38.000 -0.243 0.000 1.293 11 I HN 0.400 nan 8.210 nan 0.000 0.449 12 Y N 1.798 122.077 120.300 -0.034 0.000 2.524 12 Y HA 0.752 5.302 4.550 0.000 0.000 0.347 12 Y C 0.575 176.546 175.900 0.119 0.000 1.005 12 Y CA -0.577 57.488 58.100 -0.059 0.000 1.025 12 Y CB 2.195 40.456 38.460 -0.332 0.000 1.275 12 Y HN 0.831 nan 8.280 nan 0.000 0.460 13 G N -0.346 108.584 108.800 0.216 0.000 3.039 13 G HA2 0.315 4.274 3.960 -0.001 0.000 0.159 13 G HA3 0.315 4.274 3.960 -0.001 0.000 0.159 13 G C -1.379 173.447 174.900 -0.124 0.000 1.284 13 G CA -0.732 44.316 45.100 -0.088 0.000 0.996 13 G HN 0.420 nan 8.290 nan 0.000 0.592 14 Y N 0.471 120.421 120.300 -0.583 0.000 2.904 14 Y HA 0.368 4.918 4.550 0.000 0.000 0.336 14 Y C 1.166 177.067 175.900 0.002 0.000 1.263 14 Y CA 1.111 58.880 58.100 -0.552 0.000 1.547 14 Y CB 0.103 38.233 38.460 -0.550 0.000 1.272 14 Y HN 0.864 nan 8.280 nan 0.000 0.596 15 G N 1.105 110.107 108.800 0.337 0.000 2.341 15 G HA2 0.318 4.278 3.960 -0.001 0.000 0.293 15 G HA3 0.318 4.278 3.960 -0.001 0.000 0.293 15 G C -2.443 172.616 174.900 0.264 0.000 1.298 15 G CA -1.237 43.947 45.100 0.140 0.000 0.868 15 G HN 0.572 nan 8.290 nan 0.000 0.540 16 L N 0.204 121.414 121.223 -0.023 0.000 2.275 16 L HA 0.823 5.163 4.340 -0.001 0.000 0.288 16 L C -1.334 175.527 176.870 -0.016 0.000 1.046 16 L CA -1.175 53.717 54.840 0.086 0.000 0.805 16 L CB 0.631 42.667 42.059 -0.039 0.000 1.193 16 L HN 0.476 nan 8.230 nan 0.000 0.426 17 Y N 3.538 123.821 120.300 -0.029 0.000 2.334 17 Y HA 0.542 5.091 4.550 -0.001 0.000 0.336 17 Y C -0.132 175.712 175.900 -0.093 0.000 0.960 17 Y CA -0.603 57.457 58.100 -0.066 0.000 1.164 17 Y CB 1.161 39.370 38.460 -0.418 0.000 1.155 17 Y HN 0.587 nan 8.280 nan 0.000 0.478 18 E N 2.178 122.454 120.200 0.127 0.000 2.238 18 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 18 E C -1.459 175.097 176.600 -0.073 0.000 0.887 18 E CA -1.165 55.304 56.400 0.115 0.000 0.769 18 E CB 3.205 33.102 29.700 0.329 0.000 1.187 18 E HN 0.329 nan 8.360 nan 0.000 0.416 19 V N 1.498 121.219 119.914 -0.321 0.000 2.808 19 V HA 0.476 4.596 4.120 -0.001 0.000 0.308 19 V C -1.381 174.372 176.094 -0.567 0.000 1.099 19 V CA -0.421 61.566 62.300 -0.521 0.000 0.920 19 V CB 2.151 33.521 31.823 -0.755 0.000 1.014 19 V HN 0.655 nan 8.190 nan 0.000 0.425 20 S N 8.412 123.553 115.700 -0.931 0.000 2.422 20 S HA 0.808 5.278 4.470 -0.001 0.000 0.308 20 S C -0.490 174.100 174.600 -0.017 0.000 1.097 20 S CA -0.540 57.299 58.200 -0.601 0.000 1.099 20 S CB 0.286 62.848 63.200 -1.064 0.000 0.976 20 S HN 1.050 nan 8.310 nan 0.000 0.471 21 M N 2.985 122.699 119.600 0.189 0.000 2.664 21 M HA 0.641 5.121 4.480 -0.001 0.000 0.279 21 M C -1.621 174.526 176.300 -0.256 0.000 1.275 21 M CA -1.034 54.267 55.300 0.001 0.000 0.829 21 M CB 1.946 34.370 32.600 -0.293 0.000 1.727 21 M HN 0.422 nan 8.290 nan 0.000 0.459 22 K N 2.005 122.023 120.400 -0.637 0.000 2.705 22 K HA 0.539 4.859 4.320 -0.001 0.000 0.238 22 K C -2.915 173.316 176.600 -0.615 0.000 0.996 22 K CA -1.370 54.477 56.287 -0.735 0.000 1.007 22 K CB 1.777 33.569 32.500 -1.179 0.000 1.206 22 K HN 0.430 nan 8.250 nan 0.000 0.488 23 P HA 0.114 nan 4.420 nan 0.000 0.274 23 P C -0.788 176.319 177.300 -0.321 0.000 1.260 23 P CA -0.460 62.325 63.100 -0.525 0.000 0.793 23 P CB 0.763 32.041 31.700 -0.704 0.000 1.048 24 A N 0.392 123.079 122.820 -0.221 0.000 2.304 24 A HA 0.429 4.748 4.320 -0.001 0.000 0.301 24 A C 0.057 177.548 177.584 -0.156 0.000 1.132 24 A CA -0.554 51.388 52.037 -0.159 0.000 0.819 24 A CB 0.199 19.116 19.000 -0.137 0.000 1.094 24 A HN 0.511 nan 8.150 nan 0.000 0.492 25 K N 2.122 122.447 120.400 -0.124 0.000 2.265 25 K HA 0.412 4.732 4.320 -0.001 0.000 0.267 25 K C -1.155 175.386 176.600 -0.099 0.000 0.994 25 K CA -0.420 55.800 56.287 -0.111 0.000 0.860 25 K CB 0.429 32.876 32.500 -0.090 0.000 1.099 25 K HN 0.853 nan 8.250 nan 0.000 0.448 26 N N 2.271 120.905 118.700 -0.110 0.000 4.451 26 N HA -0.058 4.681 4.740 -0.001 0.000 0.195 26 N C -1.517 173.929 175.510 -0.106 0.000 1.087 26 N CA -0.365 52.633 53.050 -0.087 0.000 1.025 26 N CB 1.770 40.226 38.487 -0.051 0.000 1.603 26 N HN 0.620 nan 8.380 nan 0.000 0.631 27 T N 0.481 114.983 114.554 -0.087 0.000 2.903 27 T HA 0.394 4.744 4.350 -0.001 0.000 0.314 27 T C 1.359 176.015 174.700 -0.073 0.000 1.078 27 T CA 2.359 64.396 62.100 -0.104 0.000 1.114 27 T CB -0.084 68.731 68.868 -0.089 0.000 0.987 27 T HN 0.920 nan 8.240 nan 0.000 0.548 28 G N 2.695 111.398 108.800 -0.162 0.000 2.176 28 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.253 28 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.253 28 G C 0.253 174.885 174.900 -0.447 0.000 0.979 28 G CA 0.439 45.425 45.100 -0.191 0.000 0.641 28 G HN 1.306 nan 8.290 nan 0.000 0.530 29 I N -2.724 117.543 120.570 -0.505 0.000 3.108 29 I HA 0.915 5.085 4.170 -0.001 0.000 0.312 29 I C -0.472 175.189 176.117 -0.760 0.000 1.095 29 I CA -1.669 59.213 61.300 -0.696 0.000 1.000 29 I CB 2.419 40.083 38.000 -0.560 0.000 1.229 29 I HN -0.040 nan 8.210 nan 0.000 0.454 30 V N 1.827 121.172 119.914 -0.949 0.000 2.760 30 V HA 0.476 4.596 4.120 -0.001 0.000 0.309 30 V C -0.372 175.475 176.094 -0.412 0.000 1.077 30 V CA -0.331 61.510 62.300 -0.764 0.000 0.910 30 V CB 2.030 33.163 31.823 -1.150 0.000 1.008 30 V HN 0.865 nan 8.190 nan 0.000 0.424 31 S N 2.685 118.329 115.700 -0.093 0.000 2.482 31 S HA 0.876 5.346 4.470 -0.001 0.000 0.303 31 S C -0.271 174.541 174.600 0.354 0.000 1.091 31 S CA -0.524 57.752 58.200 0.127 0.000 1.057 31 S CB 1.765 64.993 63.200 0.046 0.000 1.031 31 S HN 1.061 nan 8.310 nan 0.000 0.485 32 S N 1.900 117.922 115.700 0.537 0.000 2.671 32 S HA 0.844 5.314 4.470 -0.001 0.000 0.277 32 S C -1.565 173.555 174.600 0.866 0.000 1.165 32 S CA -0.846 57.752 58.200 0.664 0.000 0.822 32 S CB 1.391 64.954 63.200 0.605 0.000 1.150 32 S HN 0.575 nan 8.310 nan 0.000 0.479 33 F N 1.916 122.305 119.950 0.730 0.000 2.585 33 F HA 0.761 5.288 4.527 -0.000 0.000 0.319 33 F C -1.673 174.624 175.800 0.828 0.000 1.165 33 F CA -0.820 57.603 58.000 0.705 0.000 0.949 33 F CB 1.356 40.748 39.000 0.653 0.000 1.218 33 F HN 0.882 nan 8.300 nan 0.000 0.453 34 F N 1.786 121.681 119.950 -0.091 0.000 2.773 34 F HA 0.720 5.247 4.527 -0.000 0.000 0.314 34 F C -1.404 174.370 175.800 -0.043 0.000 1.160 34 F CA -0.901 57.140 58.000 0.068 0.000 0.920 34 F CB 0.815 39.960 39.000 0.242 0.000 1.323 34 F HN 0.420 nan 8.300 nan 0.000 0.457 35 T N -0.207 114.436 114.554 0.148 0.000 2.902 35 T HA 0.706 5.056 4.350 -0.001 0.000 0.283 35 T C -1.575 173.285 174.700 0.266 0.000 1.009 35 T CA -0.584 61.550 62.100 0.055 0.000 1.051 35 T CB 1.877 70.726 68.868 -0.032 0.000 0.999 35 T HN 1.137 nan 8.240 nan 0.000 0.474 36 Y N 0.319 120.657 120.300 0.062 0.000 2.521 36 Y HA 0.581 5.130 4.550 -0.002 0.000 0.332 36 Y C -1.026 174.951 175.900 0.128 0.000 1.121 36 Y CA -0.521 57.697 58.100 0.196 0.000 1.037 36 Y CB 2.163 40.784 38.460 0.268 0.000 1.330 36 Y HN 1.074 nan 8.280 nan 0.000 0.452 37 T N 3.230 117.291 114.554 -0.821 0.000 2.932 37 T HA 0.807 5.156 4.350 -0.001 0.000 0.318 37 T C -1.068 173.178 174.700 -0.756 0.000 1.265 37 T CA 0.104 61.822 62.100 -0.636 0.000 1.036 37 T CB 1.311 70.069 68.868 -0.185 0.000 1.209 37 T HN 1.399 nan 8.240 nan 0.000 0.484 38 G N 2.751 111.347 108.800 -0.340 0.000 2.600 38 G HA2 0.596 4.556 3.960 -0.001 0.000 0.293 38 G HA3 0.596 4.556 3.960 -0.001 0.000 0.293 38 G C -2.389 172.519 174.900 0.013 0.000 1.408 38 G CA -0.841 44.189 45.100 -0.117 0.000 0.782 38 G HN 0.447 nan 8.290 nan 0.000 0.482 39 P HA -0.237 nan 4.420 nan 0.000 0.222 39 P C 1.719 178.955 177.300 -0.106 0.000 1.155 39 P CA 2.403 65.489 63.100 -0.023 0.000 0.890 39 P CB 0.018 31.709 31.700 -0.016 0.000 0.790 40 A N -1.568 121.115 122.820 -0.228 0.000 2.247 40 A HA -0.115 4.204 4.320 -0.001 0.000 0.205 40 A C 0.775 177.890 177.584 -0.781 0.000 1.261 40 A CA 0.887 52.659 52.037 -0.441 0.000 0.853 40 A CB -1.175 17.528 19.000 -0.494 0.000 0.793 40 A HN 0.327 nan 8.150 nan 0.000 0.487 41 H N -1.961 117.100 119.070 -0.016 0.000 3.233 41 H HA 0.206 4.761 4.556 -0.002 0.000 0.252 41 H C 1.219 176.533 175.328 -0.024 0.000 1.175 41 H CA -0.085 55.949 56.048 -0.024 0.000 1.018 41 H CB -0.277 29.468 29.762 -0.028 0.000 2.006 41 H HN 0.556 nan 8.280 nan 0.000 0.714 42 G N 2.676 111.496 108.800 0.034 0.000 2.305 42 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.287 42 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.287 42 G C 0.545 175.467 174.900 0.037 0.000 1.036 42 G CA 1.165 46.279 45.100 0.023 0.000 0.887 42 G HN 0.677 nan 8.290 nan 0.000 0.505 43 T N -3.625 110.958 114.554 0.048 0.000 2.864 43 T HA 0.713 5.062 4.350 -0.001 0.000 0.289 43 T C 0.241 174.981 174.700 0.066 0.000 1.082 43 T CA -0.008 62.122 62.100 0.050 0.000 1.009 43 T CB 1.746 70.640 68.868 0.044 0.000 1.234 43 T HN 0.847 nan 8.240 nan 0.000 0.526 44 Q N 0.212 120.059 119.800 0.079 0.000 2.454 44 Q HA 0.159 4.499 4.340 -0.001 0.000 0.247 44 Q C -0.969 175.135 176.000 0.173 0.000 1.028 44 Q CA -0.818 55.055 55.803 0.117 0.000 0.910 44 Q CB 0.466 29.261 28.738 0.095 0.000 1.276 44 Q HN 0.761 nan 8.270 nan 0.000 0.489 45 W N 3.035 124.328 121.300 -0.011 0.000 2.387 45 W HA 0.324 4.984 4.660 0.001 0.000 0.310 45 W C -1.683 174.832 176.519 -0.007 0.000 1.181 45 W CA -0.802 56.510 57.345 -0.055 0.000 1.333 45 W CB 0.358 29.811 29.460 -0.013 0.000 1.286 45 W HN 0.610 nan 8.180 nan 0.000 0.455 46 D N 4.452 124.973 120.400 0.202 0.000 2.505 46 D HA 0.314 4.954 4.640 -0.001 0.000 0.249 46 D C -1.069 175.308 176.300 0.128 0.000 1.082 46 D CA -0.277 53.765 54.000 0.070 0.000 0.839 46 D CB 1.833 42.663 40.800 0.049 0.000 1.317 46 D HN 0.488 nan 8.370 nan 0.000 0.497 47 E N 1.951 122.243 120.200 0.154 0.000 2.352 47 E HA 0.498 4.848 4.350 -0.001 0.000 0.280 47 E C -1.526 175.179 176.600 0.175 0.000 0.930 47 E CA -0.614 55.959 56.400 0.289 0.000 0.765 47 E CB 1.608 31.701 29.700 0.655 0.000 1.219 47 E HN 0.324 nan 8.360 nan 0.000 0.434 48 I N 3.285 123.867 120.570 0.020 0.000 2.466 48 I HA 0.387 4.557 4.170 -0.001 0.000 0.289 48 I C -0.801 175.353 176.117 0.061 0.000 1.026 48 I CA -0.823 60.384 61.300 -0.154 0.000 1.078 48 I CB 1.695 39.152 38.000 -0.904 0.000 1.249 48 I HN 0.410 nan 8.210 nan 0.000 0.429 49 D N 6.976 127.557 120.400 0.301 0.000 2.350 49 D HA 0.606 5.246 4.640 -0.001 0.000 0.238 49 D C -0.520 176.139 176.300 0.599 0.000 0.989 49 D CA -0.308 53.956 54.000 0.440 0.000 0.921 49 D CB 3.215 44.222 40.800 0.346 0.000 1.297 49 D HN 0.287 nan 8.370 nan 0.000 0.490 50 I N 1.426 122.381 120.570 0.641 0.000 2.493 50 I HA 0.175 4.345 4.170 -0.001 0.000 0.279 50 I C -0.597 175.698 176.117 0.296 0.000 1.045 50 I CA -0.379 61.264 61.300 0.572 0.000 1.106 50 I CB 1.383 39.853 38.000 0.783 0.000 1.216 50 I HN 0.073 nan 8.210 nan 0.000 0.459 51 E N 5.574 125.767 120.200 -0.012 0.000 2.222 51 E HA 0.529 4.879 4.350 -0.001 0.000 0.267 51 E C -1.457 174.921 176.600 -0.371 0.000 0.884 51 E CA -0.687 55.690 56.400 -0.039 0.000 0.764 51 E CB 2.633 32.384 29.700 0.085 0.000 1.169 51 E HN 0.260 nan 8.360 nan 0.000 0.413 52 F N 2.294 122.185 119.950 -0.097 0.000 2.388 52 F HA 0.262 4.788 4.527 -0.001 0.000 0.358 52 F C -0.434 175.214 175.800 -0.253 0.000 1.122 52 F CA -1.011 56.878 58.000 -0.185 0.000 1.056 52 F CB 0.700 39.588 39.000 -0.187 0.000 1.155 52 F HN 0.198 nan 8.300 nan 0.000 0.461 53 L N 3.510 124.644 121.223 -0.149 0.000 2.325 53 L HA 0.264 4.604 4.340 -0.001 0.000 0.284 53 L C 1.561 178.292 176.870 -0.230 0.000 1.089 53 L CA 0.170 54.826 54.840 -0.306 0.000 0.836 53 L CB 0.498 42.356 42.059 -0.334 0.000 1.184 53 L HN 0.841 nan 8.230 nan 0.000 0.444 54 G N 3.487 112.126 108.800 -0.268 0.000 2.462 54 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 54 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 54 G C 1.426 176.222 174.900 -0.173 0.000 1.121 54 G CA 0.854 45.833 45.100 -0.202 0.000 0.758 54 G HN 0.813 nan 8.290 nan 0.000 0.559 55 K N -0.569 119.710 120.400 -0.202 0.000 2.281 55 K HA -0.107 4.213 4.320 -0.001 0.000 0.203 55 K C 0.036 176.559 176.600 -0.129 0.000 1.046 55 K CA 1.471 57.662 56.287 -0.160 0.000 0.938 55 K CB 0.187 32.583 32.500 -0.175 0.000 0.737 55 K HN 0.176 nan 8.250 nan 0.000 0.458 56 D N 0.682 121.004 120.400 -0.129 0.000 2.351 56 D HA 0.007 4.647 4.640 -0.001 0.000 0.235 56 D C -0.313 175.933 176.300 -0.091 0.000 1.331 56 D CA -0.329 53.608 54.000 -0.104 0.000 0.959 56 D CB 1.244 41.981 40.800 -0.106 0.000 1.432 56 D HN 0.195 nan 8.370 nan 0.000 0.544 57 T N -0.790 113.720 114.554 -0.074 0.000 3.361 57 T HA -0.012 4.337 4.350 -0.001 0.000 0.251 57 T C 1.255 175.919 174.700 -0.059 0.000 1.131 57 T CA 0.792 62.865 62.100 -0.044 0.000 1.001 57 T CB -0.429 68.398 68.868 -0.068 0.000 1.003 57 T HN 0.285 nan 8.240 nan 0.000 0.558 58 T N -2.219 112.276 114.554 -0.098 0.000 3.105 58 T HA 0.385 4.734 4.350 -0.001 0.000 0.253 58 T C 0.325 174.903 174.700 -0.203 0.000 1.047 58 T CA -0.527 61.479 62.100 -0.156 0.000 0.944 58 T CB 0.099 68.896 68.868 -0.119 0.000 1.016 58 T HN 0.345 nan 8.240 nan 0.000 0.544 59 K N 0.017 120.317 120.400 -0.166 0.000 2.444 59 K HA 0.761 5.081 4.320 -0.001 0.000 0.252 59 K C -1.846 174.601 176.600 -0.255 0.000 0.993 59 K CA -1.003 55.153 56.287 -0.217 0.000 0.847 59 K CB 3.096 35.479 32.500 -0.195 0.000 1.340 59 K HN 0.003 nan 8.250 nan 0.000 0.446 60 V N 1.097 120.755 119.914 -0.427 0.000 2.841 60 V HA 0.317 4.437 4.120 -0.001 0.000 0.310 60 V C -1.595 174.018 176.094 -0.802 0.000 1.090 60 V CA -0.499 61.379 62.300 -0.704 0.000 0.930 60 V CB 2.054 33.374 31.823 -0.839 0.000 1.014 60 V HN 0.776 nan 8.190 nan 0.000 0.425 61 Q N 3.960 123.334 119.800 -0.710 0.000 2.322 61 Q HA 0.562 4.902 4.340 -0.001 0.000 0.265 61 Q C -1.930 173.747 176.000 -0.539 0.000 0.985 61 Q CA -0.554 54.915 55.803 -0.556 0.000 0.849 61 Q CB 1.569 30.182 28.738 -0.209 0.000 1.274 61 Q HN 0.654 nan 8.270 nan 0.000 0.449 62 F N 2.243 121.942 119.950 -0.418 0.000 2.458 62 F HA 0.568 5.095 4.527 -0.001 0.000 0.330 62 F C 0.384 175.964 175.800 -0.366 0.000 1.082 62 F CA -0.819 56.823 58.000 -0.598 0.000 0.995 62 F CB 1.603 39.742 39.000 -1.435 0.000 1.170 62 F HN 0.664 nan 8.300 nan 0.000 0.478 63 N N 0.293 119.051 118.700 0.097 0.000 3.116 63 N HA 0.567 5.307 4.740 -0.001 0.000 0.244 63 N C -2.141 173.558 175.510 0.315 0.000 1.485 63 N CA -0.666 52.428 53.050 0.073 0.000 0.884 63 N CB 2.515 40.986 38.487 -0.027 0.000 1.415 63 N HN 0.518 nan 8.380 nan 0.000 0.524 64 Y N -1.636 118.710 120.300 0.077 0.000 2.677 64 Y HA 0.586 5.136 4.550 -0.001 0.000 0.334 64 Y C -2.219 173.629 175.900 -0.088 0.000 1.196 64 Y CA -0.984 57.161 58.100 0.074 0.000 1.059 64 Y CB 0.653 39.114 38.460 0.002 0.000 1.315 64 Y HN 0.373 nan 8.280 nan 0.000 0.455 65 Y N -0.068 120.245 120.300 0.021 0.000 2.477 65 Y HA 0.731 5.282 4.550 0.000 0.000 0.347 65 Y C -0.602 175.218 175.900 -0.133 0.000 0.981 65 Y CA -1.058 56.903 58.100 -0.232 0.000 1.033 65 Y CB 2.922 40.923 38.460 -0.766 0.000 1.245 65 Y HN 0.735 nan 8.280 nan 0.000 0.455 66 T N 2.652 117.233 114.554 0.045 0.000 2.890 66 T HA 0.243 4.593 4.350 -0.001 0.000 0.295 66 T C -0.404 174.303 174.700 0.012 0.000 0.993 66 T CA -0.992 61.145 62.100 0.061 0.000 0.979 66 T CB 0.449 69.396 68.868 0.131 0.000 0.967 66 T HN 0.694 nan 8.240 nan 0.000 0.441 67 N N 1.940 120.651 118.700 0.019 0.000 2.725 67 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 67 N C 1.114 176.632 175.510 0.012 0.000 1.103 67 N CA 1.689 54.764 53.050 0.042 0.000 0.707 67 N CB -1.077 37.443 38.487 0.055 0.000 1.043 67 N HN 1.240 nan 8.380 nan 0.000 0.553 68 G N -3.105 105.609 108.800 -0.144 0.000 2.179 68 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 68 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 68 G C 0.054 174.820 174.900 -0.222 0.000 0.977 68 G CA 0.304 45.261 45.100 -0.237 0.000 0.641 68 G HN 0.535 nan 8.290 nan 0.000 0.533 69 V N 0.949 120.780 119.914 -0.138 0.000 2.394 69 V HA 0.729 4.849 4.120 -0.001 0.000 0.282 69 V C 1.149 177.073 176.094 -0.284 0.000 1.031 69 V CA 0.456 62.676 62.300 -0.133 0.000 0.881 69 V CB 1.150 32.932 31.823 -0.069 0.000 0.982 69 V HN 0.600 nan 8.190 nan 0.000 0.451 70 G N 2.747 111.233 108.800 -0.523 0.000 3.410 70 G HA2 0.561 4.520 3.960 -0.001 0.000 0.189 70 G HA3 0.561 4.520 3.960 -0.001 0.000 0.189 70 G C 0.834 175.042 174.900 -1.154 0.000 1.404 70 G CA 0.004 44.423 45.100 -1.135 0.000 0.898 70 G HN 1.620 nan 8.290 nan 0.000 0.650 71 G N -1.111 107.129 108.800 -0.933 0.000 2.198 71 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.257 71 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.257 71 G C 0.283 174.671 174.900 -0.853 0.000 1.042 71 G CA 0.989 45.641 45.100 -0.745 0.000 0.791 71 G HN 0.899 nan 8.290 nan 0.000 0.502 72 H N -0.429 118.333 119.070 -0.514 0.000 2.486 72 H HA 0.398 4.954 4.556 -0.001 0.000 0.284 72 H C 0.732 175.875 175.328 -0.308 0.000 1.103 72 H CA -0.295 55.495 56.048 -0.430 0.000 1.089 72 H CB 0.441 29.734 29.762 -0.782 0.000 1.603 72 H HN 0.471 nan 8.280 nan 0.000 0.557 73 E N 1.852 121.892 120.200 -0.268 0.000 2.481 73 E HA 0.076 4.426 4.350 -0.001 0.000 0.263 73 E C 0.124 176.591 176.600 -0.221 0.000 0.992 73 E CA 0.410 56.670 56.400 -0.233 0.000 0.938 73 E CB 0.473 30.022 29.700 -0.251 0.000 0.933 73 E HN 0.147 nan 8.360 nan 0.000 0.453 74 K N 1.724 121.951 120.400 -0.289 0.000 2.652 74 K HA 0.325 4.645 4.320 -0.001 0.000 0.249 74 K C -1.940 174.404 176.600 -0.427 0.000 0.986 74 K CA -0.475 55.586 56.287 -0.376 0.000 0.867 74 K CB 1.108 33.224 32.500 -0.641 0.000 1.201 74 K HN 0.280 nan 8.250 nan 0.000 0.450 75 V N 6.118 125.829 119.914 -0.338 0.000 2.427 75 V HA 0.567 4.687 4.120 -0.001 0.000 0.286 75 V C 0.059 175.951 176.094 -0.336 0.000 1.034 75 V CA -0.697 61.390 62.300 -0.355 0.000 0.893 75 V CB 0.824 32.508 31.823 -0.231 0.000 0.982 75 V HN 0.777 nan 8.190 nan 0.000 0.452 76 I N 1.816 122.143 120.570 -0.405 0.000 2.689 76 I HA 0.711 4.881 4.170 -0.001 0.000 0.299 76 I C -0.070 175.901 176.117 -0.242 0.000 1.059 76 I CA -0.163 60.971 61.300 -0.278 0.000 1.055 76 I CB 2.471 40.339 38.000 -0.220 0.000 1.243 76 I HN 0.377 nan 8.210 nan 0.000 0.425 77 S N 5.326 120.928 115.700 -0.163 0.000 2.489 77 S HA 0.430 4.900 4.470 -0.001 0.000 0.277 77 S C 0.991 175.483 174.600 -0.179 0.000 1.230 77 S CA -0.617 57.486 58.200 -0.162 0.000 1.053 77 S CB 1.037 64.171 63.200 -0.110 0.000 0.955 77 S HN 0.650 nan 8.310 nan 0.000 0.488 78 L N 2.537 123.582 121.223 -0.296 0.000 2.240 78 L HA 0.140 4.480 4.340 -0.001 0.000 0.211 78 L C 1.902 178.552 176.870 -0.366 0.000 1.106 78 L CA 0.604 55.168 54.840 -0.461 0.000 0.793 78 L CB -0.573 40.858 42.059 -1.046 0.000 0.927 78 L HN 0.998 nan 8.230 nan 0.000 0.446 79 G N 0.537 109.195 108.800 -0.237 0.000 2.143 79 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.249 79 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.249 79 G C 0.046 174.995 174.900 0.081 0.000 0.981 79 G CA 0.340 45.416 45.100 -0.041 0.000 0.665 79 G HN 0.391 nan 8.290 nan 0.000 0.528 80 F N -2.585 117.362 119.950 -0.005 0.000 2.807 80 F HA 0.665 5.191 4.527 -0.001 0.000 0.316 80 F C -1.292 174.490 175.800 -0.030 0.000 1.162 80 F CA -1.904 56.092 58.000 -0.008 0.000 0.910 80 F CB 0.714 39.713 39.000 -0.002 0.000 1.314 80 F HN -0.047 nan 8.300 nan 0.000 0.454 81 D N 1.498 122.068 120.400 0.284 0.000 2.380 81 D HA 0.457 5.096 4.640 -0.001 0.000 0.230 81 D C 1.015 177.480 176.300 0.274 0.000 1.154 81 D CA 0.404 54.492 54.000 0.147 0.000 0.859 81 D CB 1.888 42.742 40.800 0.090 0.000 1.045 81 D HN 0.874 nan 8.370 nan 0.000 0.495 82 A N 2.959 125.884 122.820 0.175 0.000 2.024 82 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 82 A C 2.017 179.607 177.584 0.010 0.000 1.164 82 A CA 1.847 54.015 52.037 0.219 0.000 0.643 82 A CB -0.339 18.698 19.000 0.063 0.000 0.806 82 A HN 0.584 nan 8.150 nan 0.000 0.451 83 S N -0.774 114.891 115.700 -0.058 0.000 2.603 83 S HA 0.015 4.485 4.470 -0.001 0.000 0.229 83 S C 1.299 175.838 174.600 -0.101 0.000 0.972 83 S CA 0.924 59.044 58.200 -0.134 0.000 0.935 83 S CB -0.204 62.921 63.200 -0.125 0.000 0.769 83 S HN 0.617 nan 8.310 nan 0.000 0.536 84 K N 0.767 121.156 120.400 -0.018 0.000 2.374 84 K HA 0.365 4.684 4.320 -0.001 0.000 0.196 84 K C 0.797 177.375 176.600 -0.037 0.000 1.023 84 K CA 0.303 56.582 56.287 -0.014 0.000 1.103 84 K CB 0.704 33.225 32.500 0.036 0.000 0.848 84 K HN 0.492 nan 8.250 nan 0.000 0.528 85 G N 0.301 109.055 108.800 -0.076 0.000 2.441 85 G HA2 0.328 4.288 3.960 -0.001 0.000 0.294 85 G HA3 0.328 4.288 3.960 -0.001 0.000 0.294 85 G C -1.748 173.018 174.900 -0.222 0.000 1.393 85 G CA -0.990 44.036 45.100 -0.124 0.000 0.796 85 G HN -0.045 nan 8.290 nan 0.000 0.494 86 F N 0.595 120.488 119.950 -0.093 0.000 2.412 86 F HA 0.645 5.172 4.527 -0.001 0.000 0.348 86 F C 0.782 176.423 175.800 -0.264 0.000 1.102 86 F CA 0.382 58.331 58.000 -0.086 0.000 1.196 86 F CB 1.480 40.430 39.000 -0.084 0.000 1.144 86 F HN 0.374 nan 8.300 nan 0.000 0.541 87 H N -0.886 118.215 119.070 0.051 0.000 2.946 87 H HA 0.467 5.023 4.556 -0.001 0.000 0.365 87 H C -0.835 174.362 175.328 -0.219 0.000 1.197 87 H CA -0.936 55.026 56.048 -0.143 0.000 1.131 87 H CB 1.699 31.303 29.762 -0.264 0.000 1.849 87 H HN 0.382 nan 8.280 nan 0.000 0.555 88 T N 1.997 116.449 114.554 -0.170 0.000 2.767 88 T HA 0.379 4.729 4.350 -0.001 0.000 0.284 88 T C -0.944 173.589 174.700 -0.279 0.000 0.973 88 T CA -0.518 61.492 62.100 -0.149 0.000 0.996 88 T CB -0.073 68.831 68.868 0.060 0.000 0.927 88 T HN 0.261 nan 8.240 nan 0.000 0.456 89 Y N 1.162 121.598 120.300 0.226 0.000 2.487 89 Y HA 0.739 5.288 4.550 -0.001 0.000 0.337 89 Y C 0.332 176.398 175.900 0.277 0.000 1.076 89 Y CA -0.956 57.358 58.100 0.356 0.000 1.115 89 Y CB 1.804 40.543 38.460 0.464 0.000 1.235 89 Y HN 0.841 nan 8.280 nan 0.000 0.468 90 A N 2.009 125.152 122.820 0.539 0.000 2.610 90 A HA 0.847 5.167 4.320 -0.001 0.000 0.291 90 A C -2.054 175.836 177.584 0.510 0.000 1.086 90 A CA -0.777 51.490 52.037 0.383 0.000 0.677 90 A CB 1.066 20.228 19.000 0.269 0.000 1.278 90 A HN 0.711 nan 8.150 nan 0.000 0.414 91 F N -0.424 119.728 119.950 0.336 0.000 2.581 91 F HA 0.750 5.277 4.527 -0.001 0.000 0.311 91 F C -0.986 174.968 175.800 0.258 0.000 1.113 91 F CA -1.007 57.021 58.000 0.046 0.000 0.935 91 F CB 1.658 40.346 39.000 -0.520 0.000 1.232 91 F HN 0.405 nan 8.300 nan 0.000 0.445 92 D N 2.781 123.454 120.400 0.454 0.000 2.349 92 D HA 0.197 4.837 4.640 -0.001 0.000 0.232 92 D C -1.835 174.734 176.300 0.448 0.000 1.071 92 D CA -0.056 54.214 54.000 0.449 0.000 0.832 92 D CB 0.919 41.996 40.800 0.462 0.000 1.086 92 D HN 0.669 nan 8.370 nan 0.000 0.504 93 W N 6.192 127.659 121.300 0.279 0.000 2.318 93 W HA 0.395 5.054 4.660 -0.002 0.000 0.315 93 W C -1.270 175.281 176.519 0.053 0.000 1.033 93 W CA -0.682 56.746 57.345 0.138 0.000 1.275 93 W CB 0.566 30.208 29.460 0.304 0.000 1.250 93 W HN 0.224 nan 8.180 nan 0.000 0.421 94 Q N 5.952 125.627 119.800 -0.210 0.000 2.418 94 Q HA 0.380 4.720 4.340 -0.001 0.000 0.276 94 Q C -1.716 173.825 176.000 -0.765 0.000 1.081 94 Q CA -2.018 53.372 55.803 -0.689 0.000 0.864 94 Q CB 1.008 29.105 28.738 -1.069 0.000 1.384 94 Q HN 0.179 nan 8.270 nan 0.000 0.467 95 P HA -0.120 nan 4.420 nan 0.000 0.216 95 P C 0.731 177.865 177.300 -0.277 0.000 1.150 95 P CA 1.730 64.359 63.100 -0.786 0.000 0.837 95 P CB 0.203 31.502 31.700 -0.668 0.000 0.786 96 G N -3.284 105.339 108.800 -0.294 0.000 3.159 96 G HA2 0.260 4.220 3.960 -0.001 0.000 0.232 96 G HA3 0.260 4.220 3.960 -0.001 0.000 0.232 96 G C -0.190 174.724 174.900 0.024 0.000 1.116 96 G CA 0.112 45.160 45.100 -0.086 0.000 0.767 96 G HN 0.324 nan 8.290 nan 0.000 0.547 97 Y N -2.098 118.181 120.300 -0.034 0.000 2.750 97 Y HA 0.723 5.273 4.550 -0.000 0.000 0.335 97 Y C -1.632 174.238 175.900 -0.049 0.000 1.252 97 Y CA -2.458 55.608 58.100 -0.056 0.000 1.064 97 Y CB 0.912 39.339 38.460 -0.054 0.000 1.321 97 Y HN -0.145 nan 8.280 nan 0.000 0.451 98 I N 2.032 122.683 120.570 0.135 0.000 2.478 98 I HA 0.446 4.615 4.170 -0.001 0.000 0.287 98 I C -1.039 175.029 176.117 -0.082 0.000 1.042 98 I CA -0.759 60.455 61.300 -0.144 0.000 1.067 98 I CB 2.101 39.649 38.000 -0.754 0.000 1.233 98 I HN 0.519 nan 8.210 nan 0.000 0.431 99 K N 5.844 126.258 120.400 0.023 0.000 2.292 99 K HA 0.492 4.812 4.320 -0.001 0.000 0.257 99 K C -1.520 175.023 176.600 -0.096 0.000 0.940 99 K CA -0.604 55.666 56.287 -0.030 0.000 0.811 99 K CB 2.001 34.516 32.500 0.025 0.000 1.120 99 K HN 0.443 nan 8.250 nan 0.000 0.428 100 W N 3.112 124.267 121.300 -0.242 0.000 2.606 100 W HA 0.342 5.002 4.660 -0.001 0.000 0.332 100 W C -0.556 175.788 176.519 -0.292 0.000 1.052 100 W CA -0.579 56.625 57.345 -0.234 0.000 1.223 100 W CB 1.322 30.218 29.460 -0.941 0.000 1.383 100 W HN 0.490 nan 8.180 nan 0.000 0.524 101 Y N 0.259 120.769 120.300 0.350 0.000 2.536 101 Y HA 0.512 5.061 4.550 -0.001 0.000 0.347 101 Y C -0.160 175.971 175.900 0.385 0.000 1.000 101 Y CA -1.189 57.103 58.100 0.320 0.000 1.051 101 Y CB 1.748 40.352 38.460 0.239 0.000 1.259 101 Y HN -0.076 nan 8.280 nan 0.000 0.468 102 V N 2.167 122.378 119.914 0.495 0.000 2.447 102 V HA 0.257 4.376 4.120 -0.001 0.000 0.292 102 V C -0.854 175.407 176.094 0.279 0.000 1.021 102 V CA -1.157 61.366 62.300 0.373 0.000 0.850 102 V CB 1.259 33.342 31.823 0.433 0.000 1.005 102 V HN 0.911 nan 8.190 nan 0.000 0.426 103 D N 4.327 124.825 120.400 0.162 0.000 2.708 103 D HA -0.192 4.448 4.640 -0.001 0.000 0.236 103 D C 1.359 177.762 176.300 0.171 0.000 1.146 103 D CA 1.930 56.016 54.000 0.143 0.000 0.662 103 D CB -1.012 39.883 40.800 0.159 0.000 1.059 103 D HN 1.442 nan 8.370 nan 0.000 0.428 104 G N -2.371 106.551 108.800 0.203 0.000 2.179 104 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 104 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 104 G C 0.366 175.454 174.900 0.313 0.000 0.977 104 G CA 0.293 45.504 45.100 0.185 0.000 0.641 104 G HN 0.617 nan 8.290 nan 0.000 0.533 105 V N 2.143 122.266 119.914 0.348 0.000 2.398 105 V HA 0.499 4.619 4.120 -0.001 0.000 0.286 105 V C 1.098 177.390 176.094 0.330 0.000 1.026 105 V CA -0.837 61.656 62.300 0.321 0.000 0.868 105 V CB 1.794 33.756 31.823 0.231 0.000 0.982 105 V HN 0.376 nan 8.190 nan 0.000 0.443 106 L N 5.937 127.282 121.223 0.204 0.000 2.559 106 L HA 0.132 4.471 4.340 -0.001 0.000 0.274 106 L C 0.933 177.813 176.870 0.016 0.000 1.205 106 L CA 0.282 55.034 54.840 -0.147 0.000 0.907 106 L CB 0.483 42.477 42.059 -0.109 0.000 1.153 106 L HN 0.718 nan 8.230 nan 0.000 0.490 107 K N 2.608 123.043 120.400 0.057 0.000 2.436 107 K HA 0.179 4.499 4.320 -0.001 0.000 0.198 107 K C -0.275 176.486 176.600 0.269 0.000 1.174 107 K CA 0.191 56.601 56.287 0.205 0.000 0.951 107 K CB 0.435 33.158 32.500 0.370 0.000 1.040 107 K HN 0.632 nan 8.250 nan 0.000 0.536 108 H N -0.821 118.307 119.070 0.096 0.000 3.079 108 H HA 0.430 4.986 4.556 -0.001 0.000 0.356 108 H C -1.586 173.853 175.328 0.185 0.000 1.221 108 H CA -0.310 55.820 56.048 0.138 0.000 1.185 108 H CB 1.558 31.418 29.762 0.162 0.000 1.882 108 H HN -0.143 nan 8.280 nan 0.000 0.543 109 T N 2.915 117.209 114.554 -0.434 0.000 2.881 109 T HA 0.799 5.149 4.350 -0.001 0.000 0.290 109 T C -0.936 173.526 174.700 -0.397 0.000 1.000 109 T CA -0.166 61.759 62.100 -0.293 0.000 0.978 109 T CB 1.283 70.042 68.868 -0.182 0.000 0.997 109 T HN 0.764 nan 8.240 nan 0.000 0.443 110 A N 1.450 124.212 122.820 -0.097 0.000 2.374 110 A HA 0.828 5.148 4.320 -0.001 0.000 0.317 110 A C 0.787 178.377 177.584 0.009 0.000 1.094 110 A CA -0.632 51.410 52.037 0.008 0.000 0.765 110 A CB 1.237 20.386 19.000 0.249 0.000 1.268 110 A HN 0.916 nan 8.150 nan 0.000 0.438 111 T N -2.097 112.478 114.554 0.036 0.000 3.080 111 T HA 0.506 4.856 4.350 -0.001 0.000 0.280 111 T C 0.529 175.255 174.700 0.044 0.000 0.926 111 T CA 0.750 62.877 62.100 0.045 0.000 0.883 111 T CB -0.195 68.707 68.868 0.057 0.000 1.194 111 T HN 1.515 nan 8.240 nan 0.000 0.541 112 A N 2.195 125.058 122.820 0.071 0.000 2.320 112 A HA 0.609 4.928 4.320 -0.001 0.000 0.287 112 A C 0.395 178.030 177.584 0.085 0.000 1.181 112 A CA -0.512 51.576 52.037 0.086 0.000 0.831 112 A CB -0.282 18.793 19.000 0.125 0.000 1.102 112 A HN 0.364 nan 8.150 nan 0.000 0.513 113 N N 0.619 119.367 118.700 0.080 0.000 2.714 113 N HA -0.130 4.610 4.740 -0.001 0.000 0.253 113 N C -0.221 175.340 175.510 0.084 0.000 1.024 113 N CA 0.746 53.855 53.050 0.098 0.000 0.726 113 N CB -1.136 37.433 38.487 0.138 0.000 0.908 113 N HN 0.570 nan 8.380 nan 0.000 0.542 114 I N 0.874 121.455 120.570 0.018 0.000 2.648 114 I HA 0.131 4.301 4.170 -0.001 0.000 0.284 114 I C -1.209 174.984 176.117 0.127 0.000 1.153 114 I CA -1.658 59.616 61.300 -0.044 0.000 1.426 114 I CB -0.350 37.643 38.000 -0.011 0.000 1.381 114 I HN 0.035 nan 8.210 nan 0.000 0.571 115 P HA 0.211 nan 4.420 nan 0.000 0.272 115 P C -0.038 177.571 177.300 0.516 0.000 1.240 115 P CA -0.227 63.004 63.100 0.218 0.000 0.791 115 P CB 0.896 32.619 31.700 0.039 0.000 0.978 116 S N -2.003 113.922 115.700 0.375 0.000 2.628 116 S HA 0.084 4.553 4.470 -0.001 0.000 0.246 116 S C 0.259 174.896 174.600 0.062 0.000 1.062 116 S CA 0.108 58.448 58.200 0.233 0.000 1.028 116 S CB 0.041 63.347 63.200 0.176 0.000 0.985 116 S HN 0.462 nan 8.310 nan 0.000 0.551 117 T N 5.323 119.983 114.554 0.177 0.000 2.761 117 T HA 0.341 4.691 4.350 -0.001 0.000 0.296 117 T C -2.643 172.176 174.700 0.198 0.000 0.934 117 T CA -1.134 61.030 62.100 0.106 0.000 1.091 117 T CB 0.769 69.687 68.868 0.083 0.000 0.896 117 T HN 0.055 nan 8.240 nan 0.000 0.515 118 P HA 0.332 nan 4.420 nan 0.000 0.266 118 P C 0.225 177.599 177.300 0.124 0.000 1.193 118 P CA -0.015 63.180 63.100 0.159 0.000 0.770 118 P CB 0.487 32.188 31.700 0.002 0.000 0.836 119 G N 0.895 109.794 108.800 0.166 0.000 2.866 119 G HA2 0.562 4.521 3.960 -0.001 0.000 0.289 119 G HA3 0.562 4.521 3.960 -0.001 0.000 0.289 119 G C -1.339 173.611 174.900 0.083 0.000 1.396 119 G CA -0.936 44.202 45.100 0.062 0.000 0.848 119 G HN 0.318 nan 8.290 nan 0.000 0.515 120 K N -0.509 119.915 120.400 0.040 0.000 2.087 120 K HA 0.507 4.826 4.320 -0.001 0.000 0.255 120 K C -0.480 176.164 176.600 0.074 0.000 0.988 120 K CA -0.497 55.828 56.287 0.062 0.000 0.915 120 K CB 2.107 34.588 32.500 -0.031 0.000 1.043 120 K HN 0.252 nan 8.250 nan 0.000 0.457 121 I N 2.871 123.511 120.570 0.117 0.000 2.352 121 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 121 I C 0.013 176.097 176.117 -0.055 0.000 1.036 121 I CA 0.240 61.561 61.300 0.035 0.000 1.336 121 I CB 0.363 38.508 38.000 0.241 0.000 1.407 121 I HN 0.322 nan 8.210 nan 0.000 0.497 122 M N 7.182 126.527 119.600 -0.424 0.000 2.530 122 M HA 0.593 5.073 4.480 -0.001 0.000 0.307 122 M C -1.004 175.072 176.300 -0.372 0.000 1.161 122 M CA -0.631 54.370 55.300 -0.499 0.000 0.903 122 M CB 2.575 34.537 32.600 -1.062 0.000 1.711 122 M HN 0.455 nan 8.290 nan 0.000 0.451 123 M N 3.049 122.581 119.600 -0.113 0.000 2.326 123 M HA 0.427 4.907 4.480 -0.001 0.000 0.292 123 M C -1.071 175.306 176.300 0.128 0.000 1.081 123 M CA -0.581 54.752 55.300 0.055 0.000 0.919 123 M CB 2.354 34.742 32.600 -0.353 0.000 1.634 123 M HN 0.770 nan 8.290 nan 0.000 0.451 124 N N 2.601 121.539 118.700 0.395 0.000 2.732 124 N HA 0.838 5.577 4.740 -0.001 0.000 0.259 124 N C -2.197 173.638 175.510 0.542 0.000 1.402 124 N CA -0.945 52.361 53.050 0.427 0.000 0.829 124 N CB 1.739 40.479 38.487 0.422 0.000 1.495 124 N HN 0.605 nan 8.380 nan 0.000 0.511 125 L N -0.073 121.486 121.223 0.561 0.000 2.505 125 L HA 0.840 5.180 4.340 -0.001 0.000 0.266 125 L C -1.920 175.229 176.870 0.465 0.000 0.954 125 L CA -0.270 54.785 54.840 0.358 0.000 0.852 125 L CB 1.182 43.356 42.059 0.192 0.000 1.282 125 L HN 0.793 nan 8.230 nan 0.000 0.403 126 W N 3.034 124.365 121.300 0.050 0.000 3.066 126 W HA 0.476 5.136 4.660 0.001 0.000 0.330 126 W C -1.614 174.711 176.519 -0.324 0.000 1.253 126 W CA -0.752 56.542 57.345 -0.085 0.000 1.187 126 W CB 0.949 30.440 29.460 0.051 0.000 1.434 126 W HN 0.732 nan 8.180 nan 0.000 0.572 127 N N 1.016 119.555 118.700 -0.269 0.000 2.405 127 N HA 0.586 5.325 4.740 -0.001 0.000 0.299 127 N C -0.261 175.123 175.510 -0.210 0.000 1.075 127 N CA -0.272 52.407 53.050 -0.619 0.000 0.884 127 N CB 2.426 40.136 38.487 -1.294 0.000 1.194 127 N HN 0.691 nan 8.380 nan 0.000 0.491 128 G N -0.806 107.844 108.800 -0.250 0.000 2.601 128 G HA2 0.585 4.544 3.960 -0.001 0.000 0.317 128 G HA3 0.585 4.544 3.960 -0.001 0.000 0.317 128 G C -1.055 173.839 174.900 -0.009 0.000 1.246 128 G CA -0.462 44.633 45.100 -0.008 0.000 1.012 128 G HN 0.648 nan 8.290 nan 0.000 0.494 129 T N -2.884 111.697 114.554 0.046 0.000 2.894 129 T HA 0.504 4.853 4.350 -0.001 0.000 0.309 129 T C 0.815 175.553 174.700 0.063 0.000 1.208 129 T CA 1.086 63.217 62.100 0.051 0.000 1.016 129 T CB 0.919 69.826 68.868 0.065 0.000 1.192 129 T HN 2.229 nan 8.240 nan 0.000 0.491 130 G N 1.028 109.861 108.800 0.055 0.000 2.189 130 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.267 130 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.267 130 G C 0.434 175.382 174.900 0.080 0.000 0.975 130 G CA 0.844 45.980 45.100 0.060 0.000 0.644 130 G HN 1.859 nan 8.290 nan 0.000 0.537 131 V N -3.276 116.692 119.914 0.091 0.000 2.724 131 V HA 0.458 4.577 4.120 -0.001 0.000 0.341 131 V C 1.006 177.159 176.094 0.098 0.000 1.254 131 V CA 0.273 62.657 62.300 0.141 0.000 1.261 131 V CB 0.555 32.547 31.823 0.281 0.000 1.445 131 V HN -0.029 nan 8.190 nan 0.000 0.652 132 D N 2.827 123.256 120.400 0.048 0.000 2.190 132 D HA -0.205 4.435 4.640 -0.001 0.000 0.200 132 D C 1.645 177.957 176.300 0.020 0.000 0.992 132 D CA 2.364 56.371 54.000 0.012 0.000 0.854 132 D CB 0.057 40.858 40.800 0.003 0.000 0.936 132 D HN 0.823 nan 8.370 nan 0.000 0.462 133 D N -0.740 119.694 120.400 0.057 0.000 2.144 133 D HA -0.155 4.485 4.640 -0.001 0.000 0.200 133 D C 1.906 178.270 176.300 0.106 0.000 0.978 133 D CA 0.403 54.438 54.000 0.059 0.000 0.833 133 D CB -0.918 39.910 40.800 0.047 0.000 0.961 133 D HN 0.317 nan 8.370 nan 0.000 0.470 134 W N 1.142 122.403 121.300 -0.064 0.000 2.407 134 W HA 0.167 4.827 4.660 -0.001 0.000 0.305 134 W C 1.444 177.901 176.519 -0.104 0.000 1.196 134 W CA 0.900 58.196 57.345 -0.081 0.000 1.311 134 W CB -0.253 29.166 29.460 -0.068 0.000 1.135 134 W HN -0.043 nan 8.180 nan 0.000 0.514 135 L N 0.464 121.511 121.223 -0.293 0.000 2.616 135 L HA 0.381 4.721 4.340 -0.001 0.000 0.229 135 L C 1.009 177.700 176.870 -0.299 0.000 1.110 135 L CA 0.425 54.949 54.840 -0.528 0.000 0.884 135 L CB -0.848 40.826 42.059 -0.641 0.000 1.115 135 L HN 0.098 nan 8.230 nan 0.000 0.481 136 G N 0.508 109.210 108.800 -0.163 0.000 2.712 136 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 136 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 136 G C -0.395 174.447 174.900 -0.097 0.000 1.321 136 G CA -0.350 44.680 45.100 -0.117 0.000 0.813 136 G HN 0.028 nan 8.290 nan 0.000 0.599 137 S N -0.244 115.418 115.700 -0.063 0.000 2.528 137 S HA 0.481 4.950 4.470 -0.001 0.000 0.277 137 S C 0.151 174.738 174.600 -0.022 0.000 1.297 137 S CA -0.369 57.808 58.200 -0.038 0.000 1.052 137 S CB 0.306 63.482 63.200 -0.041 0.000 0.917 137 S HN 1.230 nan 8.310 nan 0.000 0.492 138 Y N 5.178 125.382 120.300 -0.161 0.000 2.377 138 Y HA 0.264 4.814 4.550 -0.000 0.000 0.330 138 Y C 1.008 176.808 175.900 -0.167 0.000 1.108 138 Y CA -0.807 57.167 58.100 -0.210 0.000 1.308 138 Y CB 0.445 38.733 38.460 -0.287 0.000 1.216 138 Y HN 0.787 nan 8.280 nan 0.000 0.518 139 N N 3.100 121.384 118.700 -0.693 0.000 2.273 139 N HA 0.173 4.913 4.740 -0.001 0.000 0.231 139 N C 1.038 176.105 175.510 -0.737 0.000 1.134 139 N CA 0.266 52.986 53.050 -0.551 0.000 0.856 139 N CB 0.110 38.420 38.487 -0.294 0.000 1.068 139 N HN 0.944 nan 8.380 nan 0.000 0.510 140 G N -0.876 106.981 108.800 -1.572 0.000 2.168 140 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.263 140 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.263 140 G C 0.354 175.021 174.900 -0.389 0.000 0.977 140 G CA 0.192 44.778 45.100 -0.856 0.000 0.659 140 G HN 0.866 nan 8.290 nan 0.000 0.533 141 A N -0.017 122.543 122.820 -0.433 0.000 2.511 141 A HA 0.571 4.891 4.320 -0.001 0.000 0.242 141 A C 0.505 178.113 177.584 0.040 0.000 1.069 141 A CA 1.200 53.174 52.037 -0.106 0.000 0.763 141 A CB 0.021 18.973 19.000 -0.081 0.000 1.001 141 A HN 2.163 nan 8.150 nan 0.000 0.498 142 N N 0.675 119.392 118.700 0.028 0.000 3.043 142 N HA 0.652 5.392 4.740 -0.001 0.000 0.243 142 N C -3.287 172.215 175.510 -0.014 0.000 1.347 142 N CA -1.235 51.828 53.050 0.022 0.000 0.896 142 N CB 0.912 39.473 38.487 0.124 0.000 1.501 142 N HN 0.376 nan 8.380 nan 0.000 0.504 143 P HA 0.466 nan 4.420 nan 0.000 0.279 143 P C -1.133 175.951 177.300 -0.360 0.000 1.252 143 P CA -0.451 62.520 63.100 -0.215 0.000 0.811 143 P CB 0.917 32.461 31.700 -0.260 0.000 1.035 144 L N 1.185 122.102 121.223 -0.510 0.000 2.354 144 L HA 0.546 4.886 4.340 -0.001 0.000 0.264 144 L C -0.845 175.630 176.870 -0.658 0.000 1.008 144 L CA -0.890 53.697 54.840 -0.422 0.000 0.819 144 L CB 1.573 43.502 42.059 -0.216 0.000 1.339 144 L HN 0.349 nan 8.230 nan 0.000 0.420 145 Y N 0.269 120.540 120.300 -0.048 0.000 2.524 145 Y HA 0.726 5.276 4.550 -0.001 0.000 0.347 145 Y C -0.109 175.738 175.900 -0.088 0.000 1.005 145 Y CA -0.861 57.208 58.100 -0.052 0.000 1.025 145 Y CB 2.262 40.692 38.460 -0.050 0.000 1.275 145 Y HN 0.548 nan 8.280 nan 0.000 0.460 146 A N 2.091 124.971 122.820 0.099 0.000 2.342 146 A HA 0.793 5.113 4.320 -0.001 0.000 0.323 146 A C -0.941 176.602 177.584 -0.068 0.000 1.125 146 A CA -0.724 51.282 52.037 -0.052 0.000 0.785 146 A CB 0.955 19.962 19.000 0.011 0.000 1.221 146 A HN 0.766 nan 8.150 nan 0.000 0.463 147 E N 0.550 120.591 120.200 -0.265 0.000 2.238 147 E HA 0.548 4.897 4.350 -0.001 0.000 0.267 147 E C -1.910 174.564 176.600 -0.210 0.000 0.887 147 E CA -0.398 55.950 56.400 -0.087 0.000 0.769 147 E CB 2.151 31.919 29.700 0.114 0.000 1.187 147 E HN 0.609 nan 8.360 nan 0.000 0.416 148 Y N 0.598 120.927 120.300 0.049 0.000 2.406 148 Y HA 0.143 4.693 4.550 0.001 0.000 0.340 148 Y C 0.537 176.507 175.900 0.116 0.000 0.975 148 Y CA -0.828 57.310 58.100 0.064 0.000 1.056 148 Y CB 1.616 39.957 38.460 -0.199 0.000 1.210 148 Y HN 0.529 nan 8.280 nan 0.000 0.448 149 D N 2.234 122.793 120.400 0.264 0.000 2.324 149 D HA 0.032 4.672 4.640 -0.001 0.000 0.212 149 D C -0.547 176.057 176.300 0.507 0.000 0.984 149 D CA 1.031 55.140 54.000 0.181 0.000 0.885 149 D CB 0.589 41.253 40.800 -0.226 0.000 0.996 149 D HN 0.568 nan 8.370 nan 0.000 0.505 150 W N -0.856 120.678 121.300 0.390 0.000 3.319 150 W HA 0.470 5.130 4.660 -0.001 0.000 0.300 150 W C -2.218 174.365 176.519 0.106 0.000 1.244 150 W CA -0.897 56.456 57.345 0.013 0.000 1.193 150 W CB 0.171 29.550 29.460 -0.135 0.000 1.359 150 W HN -0.412 nan 8.180 nan 0.000 0.568 151 V N 2.349 122.382 119.914 0.198 0.000 2.656 151 V HA 0.587 4.707 4.120 -0.001 0.000 0.307 151 V C -0.469 175.774 176.094 0.247 0.000 1.051 151 V CA -0.789 61.700 62.300 0.315 0.000 0.893 151 V CB 1.874 34.020 31.823 0.537 0.000 0.999 151 V HN 0.485 nan 8.190 nan 0.000 0.426 152 K N 3.235 123.809 120.400 0.291 0.000 2.468 152 K HA 0.597 4.917 4.320 -0.001 0.000 0.252 152 K C -2.229 174.280 176.600 -0.152 0.000 0.932 152 K CA -0.691 55.647 56.287 0.086 0.000 0.794 152 K CB 2.329 35.040 32.500 0.351 0.000 1.241 152 K HN 0.678 nan 8.250 nan 0.000 0.428 153 Y N 1.557 121.441 120.300 -0.692 0.000 2.373 153 Y HA 0.394 4.944 4.550 0.000 0.000 0.336 153 Y C -1.491 174.123 175.900 -0.475 0.000 0.979 153 Y CA -0.404 57.255 58.100 -0.736 0.000 1.080 153 Y CB 2.228 40.016 38.460 -1.119 0.000 1.190 153 Y HN 0.475 nan 8.280 nan 0.000 0.446 154 T N 5.244 119.164 114.554 -1.058 0.000 2.821 154 T HA 0.255 4.605 4.350 -0.001 0.000 0.307 154 T C -0.373 173.745 174.700 -0.970 0.000 1.034 154 T CA -0.504 61.123 62.100 -0.788 0.000 0.953 154 T CB 0.633 69.262 68.868 -0.398 0.000 0.968 154 T HN 0.681 nan 8.240 nan 0.000 0.462 155 S N 3.183 118.346 115.700 -0.895 0.000 2.585 155 S HA 0.180 4.650 4.470 -0.001 0.000 0.273 155 S C 1.167 175.646 174.600 -0.203 0.000 1.339 155 S CA -0.330 57.580 58.200 -0.484 0.000 1.028 155 S CB 0.547 63.696 63.200 -0.084 0.000 0.906 155 S HN 0.592 nan 8.310 nan 0.000 0.528 156 N N 1.741 120.394 118.700 -0.079 0.000 2.187 156 N HA 0.089 4.829 4.740 -0.001 0.000 0.191 156 N C 0.971 176.462 175.510 -0.031 0.000 1.057 156 N CA 1.158 54.177 53.050 -0.052 0.000 0.913 156 N CB -0.126 38.349 38.487 -0.020 0.000 1.089 156 N HN 0.705 nan 8.380 nan 0.000 0.472 157 Q N -0.330 119.470 119.800 -0.001 0.000 2.188 157 Q HA 0.236 4.575 4.340 -0.001 0.000 0.212 157 Q C -0.429 175.585 176.000 0.024 0.000 0.846 157 Q CA 0.017 55.822 55.803 0.004 0.000 0.989 157 Q CB 0.848 29.588 28.738 0.003 0.000 1.114 157 Q HN 0.279 nan 8.270 nan 0.000 0.488 158 T N -0.923 113.656 114.554 0.042 0.000 2.897 158 T HA 0.354 4.704 4.350 -0.001 0.000 0.278 158 T C 1.170 175.909 174.700 0.066 0.000 0.981 158 T CA -0.063 62.081 62.100 0.074 0.000 0.973 158 T CB 1.509 70.476 68.868 0.165 0.000 1.092 158 T HN 0.312 nan 8.240 nan 0.000 0.543 159 G N 0.397 109.248 108.800 0.084 0.000 2.770 159 G HA2 0.313 4.272 3.960 -0.001 0.000 0.212 159 G HA3 0.313 4.272 3.960 -0.001 0.000 0.212 159 G C 0.558 175.522 174.900 0.107 0.000 1.357 159 G CA 0.508 45.654 45.100 0.076 0.000 0.837 159 G HN 0.893 nan 8.290 nan 0.000 0.610 160 G N -0.266 108.646 108.800 0.187 0.000 2.487 160 G HA2 0.496 4.455 3.960 -0.001 0.000 0.314 160 G HA3 0.496 4.455 3.960 -0.001 0.000 0.314 160 G C -0.438 174.699 174.900 0.395 0.000 1.267 160 G CA -0.067 45.168 45.100 0.225 0.000 0.937 160 G HN 0.390 nan 8.290 nan 0.000 0.481 161 S N 0.170 115.994 115.700 0.205 0.000 2.614 161 S HA 0.773 5.243 4.470 -0.001 0.000 0.265 161 S C -0.420 174.344 174.600 0.274 0.000 1.303 161 S CA -0.069 58.184 58.200 0.087 0.000 1.000 161 S CB 0.527 63.661 63.200 -0.111 0.000 0.935 161 S HN 0.775 nan 8.310 nan 0.000 0.551 162 F N -0.789 119.248 119.950 0.145 0.000 2.741 162 F HA 0.778 5.306 4.527 0.001 0.000 0.313 162 F C -1.711 174.210 175.800 0.201 0.000 1.153 162 F CA -1.620 56.466 58.000 0.144 0.000 0.931 162 F CB 1.023 40.091 39.000 0.113 0.000 1.335 162 F HN 0.420 nan 8.300 nan 0.000 0.460 163 F N 1.918 122.022 119.950 0.256 0.000 2.536 163 F HA 0.655 5.182 4.527 -0.000 0.000 0.322 163 F C -1.218 174.762 175.800 0.299 0.000 1.144 163 F CA -0.538 57.548 58.000 0.144 0.000 0.924 163 F CB 1.704 40.700 39.000 -0.006 0.000 1.181 163 F HN 0.677 nan 8.300 nan 0.000 0.438 164 E N 8.409 128.370 120.200 -0.398 0.000 2.182 164 E HA 0.476 4.826 4.350 -0.001 0.000 0.258 164 E C -2.509 173.552 176.600 -0.898 0.000 0.879 164 E CA -2.730 53.454 56.400 -0.360 0.000 0.754 164 E CB 1.805 31.522 29.700 0.028 0.000 1.162 164 E HN 0.285 nan 8.360 nan 0.000 0.419 165 P HA 0.152 nan 4.420 nan 0.000 0.252 165 P C -0.532 176.768 177.300 0.000 0.000 1.218 165 P CA -0.115 62.831 63.100 -0.257 0.000 0.807 165 P CB 0.027 31.772 31.700 0.074 0.000 1.072 166 F N -0.570 119.463 119.950 0.139 0.000 3.030 166 F HA -0.191 4.335 4.527 -0.002 0.000 0.309 166 F C 0.909 176.838 175.800 0.216 0.000 0.941 166 F CA 0.178 58.320 58.000 0.236 0.000 1.082 166 F CB -3.335 35.809 39.000 0.240 0.000 1.113 166 F HN 0.036 nan 8.300 nan 0.000 0.716 167 N N -0.378 118.444 118.700 0.202 0.000 2.376 167 N HA 0.110 4.849 4.740 -0.001 0.000 0.177 167 N C 0.584 176.078 175.510 -0.028 0.000 1.024 167 N CA 0.892 54.012 53.050 0.117 0.000 0.893 167 N CB 0.216 38.744 38.487 0.068 0.000 0.980 167 N HN 0.484 nan 8.380 nan 0.000 0.439 168 S N -1.772 113.775 115.700 -0.255 0.000 2.636 168 S HA 0.124 4.594 4.470 -0.001 0.000 0.266 168 S C -1.589 172.446 174.600 -0.942 0.000 1.147 168 S CA -0.999 56.782 58.200 -0.700 0.000 0.815 168 S CB 0.776 63.808 63.200 -0.281 0.000 1.119 168 S HN 0.075 nan 8.310 nan 0.000 0.470 169 Y N 3.082 122.695 120.300 -1.145 0.000 2.677 169 Y HA 0.395 4.944 4.550 -0.002 0.000 0.335 169 Y C 0.172 176.048 175.900 -0.040 0.000 1.162 169 Y CA -0.613 57.229 58.100 -0.429 0.000 1.483 169 Y CB -0.049 38.386 38.460 -0.043 0.000 1.209 169 Y HN 0.805 nan 8.280 nan 0.000 0.528 170 N N 3.767 122.562 118.700 0.158 0.000 2.699 170 N HA 0.036 4.776 4.740 -0.001 0.000 0.232 170 N C 0.287 175.713 175.510 -0.140 0.000 1.027 170 N CA 0.242 53.292 53.050 -0.001 0.000 0.920 170 N CB 0.485 39.075 38.487 0.171 0.000 1.148 170 N HN 0.600 nan 8.380 nan 0.000 0.509 171 S N 0.825 116.189 115.700 -0.560 0.000 2.603 171 S HA 0.026 4.495 4.470 -0.001 0.000 0.229 171 S C 1.612 176.090 174.600 -0.205 0.000 0.972 171 S CA 0.477 58.352 58.200 -0.542 0.000 0.935 171 S CB -0.104 62.669 63.200 -0.712 0.000 0.769 171 S HN 0.449 nan 8.310 nan 0.000 0.536 172 G N 0.325 109.032 108.800 -0.156 0.000 2.623 172 G HA2 0.097 4.056 3.960 -0.001 0.000 0.214 172 G HA3 0.097 4.056 3.960 -0.001 0.000 0.214 172 G C 1.177 175.986 174.900 -0.152 0.000 1.138 172 G CA 0.822 45.848 45.100 -0.123 0.000 0.794 172 G HN 0.548 nan 8.290 nan 0.000 0.535 173 T N -1.119 113.332 114.554 -0.171 0.000 2.955 173 T HA 0.243 4.593 4.350 -0.001 0.000 0.251 173 T C -0.243 174.093 174.700 -0.607 0.000 1.002 173 T CA -0.162 61.697 62.100 -0.402 0.000 0.970 173 T CB 0.448 69.057 68.868 -0.433 0.000 1.091 173 T HN 0.316 nan 8.240 nan 0.000 0.495 174 W N 1.838 123.056 121.300 -0.137 0.000 3.029 174 W HA 0.573 5.233 4.660 -0.001 0.000 0.339 174 W C -0.885 175.610 176.519 -0.039 0.000 1.198 174 W CA -0.996 56.222 57.345 -0.212 0.000 1.148 174 W CB 1.090 30.278 29.460 -0.453 0.000 1.451 174 W HN -0.065 nan 8.180 nan 0.000 0.564 175 E N 0.349 120.649 120.200 0.167 0.000 2.367 175 E HA 0.585 4.934 4.350 -0.001 0.000 0.273 175 E C -1.497 175.224 176.600 0.202 0.000 0.903 175 E CA -1.304 55.254 56.400 0.262 0.000 0.764 175 E CB 2.227 32.017 29.700 0.150 0.000 1.252 175 E HN 0.287 nan 8.360 nan 0.000 0.446 176 K N 1.167 121.715 120.400 0.247 0.000 2.211 176 K HA 0.518 4.838 4.320 -0.001 0.000 0.275 176 K C -0.467 176.199 176.600 0.110 0.000 1.024 176 K CA -0.581 55.810 56.287 0.173 0.000 0.887 176 K CB 1.741 34.280 32.500 0.064 0.000 1.084 176 K HN 0.598 nan 8.250 nan 0.000 0.463 177 A N 2.741 125.581 122.820 0.032 0.000 2.407 177 A HA 0.237 4.557 4.320 -0.001 0.000 0.248 177 A C -0.531 177.139 177.584 0.143 0.000 1.082 177 A CA 0.083 52.155 52.037 0.060 0.000 0.785 177 A CB 0.329 19.180 19.000 -0.249 0.000 1.020 177 A HN 0.793 nan 8.150 nan 0.000 0.489 178 D N -0.593 119.974 120.400 0.278 0.000 2.837 178 D HA 0.481 5.121 4.640 -0.001 0.000 0.220 178 D C 0.399 176.895 176.300 0.327 0.000 1.236 178 D CA 0.824 54.971 54.000 0.245 0.000 0.838 178 D CB 1.205 42.110 40.800 0.174 0.000 1.647 178 D HN 1.356 nan 8.370 nan 0.000 0.486 179 G N 1.526 110.463 108.800 0.228 0.000 2.179 179 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.257 179 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.257 179 G C -0.277 174.785 174.900 0.269 0.000 1.010 179 G CA 1.236 46.459 45.100 0.204 0.000 0.736 179 G HN 0.870 nan 8.290 nan 0.000 0.513 180 Y N -2.169 118.209 120.300 0.131 0.000 2.655 180 Y HA 0.839 5.390 4.550 0.002 0.000 0.336 180 Y C -0.414 175.489 175.900 0.005 0.000 1.154 180 Y CA -1.506 56.639 58.100 0.075 0.000 1.055 180 Y CB 0.905 39.414 38.460 0.082 0.000 1.295 180 Y HN 0.619 nan 8.280 nan 0.000 0.465 181 S N 0.137 115.732 115.700 -0.174 0.000 2.526 181 S HA 0.392 4.861 4.470 -0.001 0.000 0.293 181 S C -0.207 174.211 174.600 -0.303 0.000 1.092 181 S CA -0.802 57.115 58.200 -0.472 0.000 0.980 181 S CB 1.076 64.120 63.200 -0.260 0.000 1.048 181 S HN 0.878 nan 8.310 nan 0.000 0.483 182 N N 2.142 120.523 118.700 -0.532 0.000 2.381 182 N HA 0.113 4.853 4.740 -0.001 0.000 0.182 182 N C 0.992 176.380 175.510 -0.204 0.000 1.025 182 N CA 0.511 53.334 53.050 -0.378 0.000 0.888 182 N CB -0.190 37.642 38.487 -1.091 0.000 0.965 182 N HN 0.940 nan 8.380 nan 0.000 0.438 183 G N -0.301 108.419 108.800 -0.134 0.000 2.750 183 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.228 183 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.228 183 G C 0.400 175.335 174.900 0.058 0.000 1.367 183 G CA -0.428 44.656 45.100 -0.027 0.000 0.871 183 G HN 0.671 nan 8.290 nan 0.000 0.560 184 G N -2.268 106.564 108.800 0.053 0.000 2.561 184 G HA2 0.010 3.970 3.960 -0.001 0.000 0.289 184 G HA3 0.010 3.970 3.960 -0.001 0.000 0.289 184 G C 1.716 176.674 174.900 0.098 0.000 1.169 184 G CA 2.710 47.860 45.100 0.083 0.000 0.980 184 G HN 2.535 nan 8.290 nan 0.000 0.550 185 V N -2.297 117.680 119.914 0.105 0.000 3.649 185 V HA 0.588 4.708 4.120 -0.001 0.000 0.275 185 V C 1.088 177.156 176.094 -0.044 0.000 1.281 185 V CA 0.817 63.142 62.300 0.043 0.000 1.143 185 V CB -0.484 31.379 31.823 0.067 0.000 0.892 185 V HN 0.537 nan 8.190 nan 0.000 0.441 186 F N 2.683 122.543 119.950 -0.149 0.000 2.438 186 F HA 0.449 4.977 4.527 0.001 0.000 0.360 186 F C 0.991 176.708 175.800 -0.138 0.000 1.118 186 F CA -0.381 57.477 58.000 -0.237 0.000 1.164 186 F CB 0.424 39.112 39.000 -0.521 0.000 1.131 186 F HN 0.042 nan 8.300 nan 0.000 0.527 187 N N 3.849 122.596 118.700 0.080 0.000 2.920 187 N HA 0.262 5.001 4.740 -0.001 0.000 0.310 187 N C -1.376 174.183 175.510 0.083 0.000 1.384 187 N CA -0.163 52.931 53.050 0.072 0.000 1.083 187 N CB 0.012 38.552 38.487 0.089 0.000 1.389 187 N HN 0.561 nan 8.380 nan 0.000 0.521 188 c N -2.463 116.121 118.600 -0.027 0.000 3.311 188 c HA 0.651 5.220 4.570 -0.001 0.000 0.325 188 c C -0.283 173.643 174.090 -0.274 0.000 1.352 188 c CA -0.945 55.358 56.329 -0.043 0.000 1.308 188 c CB 1.078 43.574 42.510 -0.023 0.000 1.619 188 c HN 0.207 nan 8.230 nan 0.000 0.469 189 T N 1.563 116.004 114.554 -0.189 0.000 2.795 189 T HA 0.446 4.795 4.350 -0.001 0.000 0.282 189 T C -0.406 174.152 174.700 -0.236 0.000 0.980 189 T CA 0.178 62.121 62.100 -0.261 0.000 1.012 189 T CB 0.376 69.210 68.868 -0.056 0.000 0.936 189 T HN 0.675 nan 8.240 nan 0.000 0.457 190 W N 3.092 124.264 121.300 -0.212 0.000 2.210 190 W HA 0.373 5.032 4.660 -0.002 0.000 0.330 190 W C 0.845 177.315 176.519 -0.082 0.000 1.334 190 W CA -0.926 56.312 57.345 -0.180 0.000 1.227 190 W CB 0.488 29.728 29.460 -0.368 0.000 1.178 190 W HN 0.089 nan 8.180 nan 0.000 0.560 191 R N 2.038 122.672 120.500 0.224 0.000 2.532 191 R HA 0.318 4.657 4.340 -0.001 0.000 0.297 191 R C 0.622 176.986 176.300 0.108 0.000 0.984 191 R CA -0.671 55.511 56.100 0.136 0.000 0.884 191 R CB 1.376 31.733 30.300 0.095 0.000 1.182 191 R HN 0.661 nan 8.270 nan 0.000 0.442 192 A N 2.825 125.699 122.820 0.090 0.000 2.019 192 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 192 A C 1.104 178.698 177.584 0.018 0.000 1.164 192 A CA 1.754 53.818 52.037 0.045 0.000 0.644 192 A CB -0.372 18.658 19.000 0.050 0.000 0.805 192 A HN 0.782 nan 8.150 nan 0.000 0.449 193 N N 0.477 119.200 118.700 0.039 0.000 2.453 193 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 193 N C 0.973 176.497 175.510 0.023 0.000 1.041 193 N CA 1.152 54.220 53.050 0.030 0.000 0.900 193 N CB -0.462 38.049 38.487 0.041 0.000 0.961 193 N HN 0.656 nan 8.380 nan 0.000 0.443 194 N N 0.010 118.728 118.700 0.031 0.000 2.383 194 N HA 0.069 4.809 4.740 -0.001 0.000 0.192 194 N C -0.888 174.611 175.510 -0.019 0.000 1.141 194 N CA -0.063 53.010 53.050 0.037 0.000 0.851 194 N CB 0.624 39.154 38.487 0.071 0.000 0.976 194 N HN -0.003 nan 8.380 nan 0.000 0.465 195 V N 1.569 121.424 119.914 -0.098 0.000 2.311 195 V HA 0.286 4.406 4.120 -0.001 0.000 0.275 195 V C -0.507 175.376 176.094 -0.351 0.000 1.022 195 V CA -0.614 61.518 62.300 -0.281 0.000 0.830 195 V CB 0.955 32.586 31.823 -0.321 0.000 1.012 195 V HN 0.170 nan 8.190 nan 0.000 0.452 196 N N 3.140 121.578 118.700 -0.438 0.000 2.629 196 N HA 0.755 5.494 4.740 -0.001 0.000 0.279 196 N C -1.527 173.584 175.510 -0.665 0.000 1.344 196 N CA -0.635 52.202 53.050 -0.355 0.000 0.789 196 N CB 2.152 40.559 38.487 -0.133 0.000 1.508 196 N HN 0.426 nan 8.380 nan 0.000 0.516 197 F N 0.333 120.227 119.950 -0.093 0.000 2.477 197 F HA 0.364 4.890 4.527 -0.001 0.000 0.335 197 F C 0.783 176.564 175.800 -0.032 0.000 1.130 197 F CA -0.814 57.149 58.000 -0.062 0.000 0.948 197 F CB 1.597 40.592 39.000 -0.010 0.000 1.154 197 F HN 0.366 nan 8.300 nan 0.000 0.439 198 T N -1.318 113.289 114.554 0.088 0.000 2.754 198 T HA 0.138 4.487 4.350 -0.001 0.000 0.286 198 T C 1.000 175.756 174.700 0.095 0.000 0.997 198 T CA -0.384 61.749 62.100 0.055 0.000 0.982 198 T CB 0.770 69.648 68.868 0.018 0.000 1.027 198 T HN 0.547 nan 8.240 nan 0.000 0.529 199 N N 0.792 119.527 118.700 0.059 0.000 2.244 199 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 199 N C 0.955 176.500 175.510 0.059 0.000 1.016 199 N CA 1.194 54.278 53.050 0.057 0.000 0.866 199 N CB -0.195 38.314 38.487 0.036 0.000 0.980 199 N HN 0.798 nan 8.380 nan 0.000 0.430 200 D N -1.039 119.392 120.400 0.051 0.000 2.370 200 D HA 0.170 4.810 4.640 -0.001 0.000 0.230 200 D C 0.533 176.874 176.300 0.068 0.000 1.143 200 D CA -0.063 53.965 54.000 0.046 0.000 0.834 200 D CB -0.711 40.104 40.800 0.025 0.000 0.944 200 D HN 0.150 nan 8.370 nan 0.000 0.504 201 G N 0.352 109.217 108.800 0.108 0.000 2.289 201 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.280 201 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.280 201 G C -0.317 174.704 174.900 0.201 0.000 1.089 201 G CA -0.194 45.006 45.100 0.167 0.000 0.939 201 G HN 0.362 nan 8.290 nan 0.000 0.499 202 K N -0.947 119.551 120.400 0.163 0.000 2.318 202 K HA 0.744 5.063 4.320 -0.001 0.000 0.249 202 K C -0.035 176.582 176.600 0.027 0.000 0.942 202 K CA -1.111 55.252 56.287 0.126 0.000 0.808 202 K CB 1.905 34.446 32.500 0.068 0.000 1.189 202 K HN 0.334 nan 8.250 nan 0.000 0.428 203 L N 2.000 123.108 121.223 -0.192 0.000 2.360 203 L HA 0.333 4.673 4.340 -0.001 0.000 0.276 203 L C -0.614 176.052 176.870 -0.341 0.000 1.121 203 L CA 0.535 54.974 54.840 -0.667 0.000 0.845 203 L CB 0.292 41.510 42.059 -1.402 0.000 1.143 203 L HN 0.539 nan 8.230 nan 0.000 0.452 204 K N 6.223 126.384 120.400 -0.398 0.000 2.483 204 K HA 0.451 4.770 4.320 -0.001 0.000 0.256 204 K C -1.554 174.967 176.600 -0.131 0.000 0.961 204 K CA -0.535 55.648 56.287 -0.173 0.000 0.873 204 K CB 0.747 33.141 32.500 -0.177 0.000 1.107 204 K HN 0.700 nan 8.250 nan 0.000 0.432 205 L N 3.474 124.708 121.223 0.018 0.000 2.292 205 L HA 0.496 4.835 4.340 -0.001 0.000 0.284 205 L C 0.627 177.597 176.870 0.167 0.000 1.065 205 L CA -0.703 54.171 54.840 0.057 0.000 0.806 205 L CB 1.541 43.678 42.059 0.131 0.000 1.175 205 L HN 0.779 nan 8.230 nan 0.000 0.431 206 G N 3.439 112.319 108.800 0.133 0.000 2.453 206 G HA2 0.628 4.588 3.960 -0.001 0.000 0.323 206 G HA3 0.628 4.588 3.960 -0.001 0.000 0.323 206 G C -1.491 173.380 174.900 -0.048 0.000 1.198 206 G CA -0.516 44.600 45.100 0.028 0.000 0.959 206 G HN 0.488 nan 8.290 nan 0.000 0.482 207 L N 2.060 123.174 121.223 -0.183 0.000 2.343 207 L HA 0.688 5.028 4.340 -0.001 0.000 0.278 207 L C 0.017 176.842 176.870 -0.075 0.000 0.996 207 L CA -0.552 54.233 54.840 -0.091 0.000 0.831 207 L CB 1.729 43.704 42.059 -0.141 0.000 1.232 207 L HN 0.764 nan 8.230 nan 0.000 0.413 208 T N -0.101 114.471 114.554 0.029 0.000 2.906 208 T HA 0.533 4.883 4.350 -0.001 0.000 0.295 208 T C -0.131 174.646 174.700 0.129 0.000 1.075 208 T CA -0.667 61.464 62.100 0.052 0.000 1.005 208 T CB 1.719 70.592 68.868 0.008 0.000 1.136 208 T HN 0.542 nan 8.240 nan 0.000 0.498 209 S N 1.511 117.249 115.700 0.064 0.000 2.565 209 S HA 0.579 5.048 4.470 -0.001 0.000 0.276 209 S C 0.183 174.586 174.600 -0.328 0.000 1.326 209 S CA -0.731 57.356 58.200 -0.188 0.000 1.045 209 S CB 0.375 63.455 63.200 -0.201 0.000 0.918 209 S HN 0.819 nan 8.310 nan 0.000 0.505 210 S N 1.404 116.733 115.700 -0.619 0.000 2.707 210 S HA 0.645 5.114 4.470 -0.001 0.000 0.276 210 S C 1.631 175.866 174.600 -0.607 0.000 1.179 210 S CA -0.445 57.381 58.200 -0.623 0.000 0.992 210 S CB 0.846 63.429 63.200 -1.029 0.000 1.030 210 S HN 1.023 nan 8.310 nan 0.000 0.554 211 A N 0.680 123.260 122.820 -0.400 0.000 1.908 211 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 211 A C 1.729 179.188 177.584 -0.208 0.000 1.181 211 A CA 1.900 53.808 52.037 -0.215 0.000 0.627 211 A CB -1.239 17.725 19.000 -0.059 0.000 0.818 211 A HN 0.933 nan 8.150 nan 0.000 0.445 212 Y N -1.069 119.157 120.300 -0.123 0.000 2.632 212 Y HA 0.188 4.737 4.550 -0.001 0.000 0.301 212 Y C 1.046 176.846 175.900 -0.167 0.000 1.172 212 Y CA 0.646 58.675 58.100 -0.117 0.000 1.328 212 Y CB -1.200 37.203 38.460 -0.094 0.000 1.016 212 Y HN 0.345 nan 8.280 nan 0.000 0.529 213 N N 0.364 118.773 118.700 -0.486 0.000 2.214 213 N HA 0.489 5.229 4.740 -0.001 0.000 0.214 213 N C -0.043 175.315 175.510 -0.253 0.000 1.132 213 N CA 0.185 52.965 53.050 -0.449 0.000 0.856 213 N CB 0.587 38.487 38.487 -0.977 0.000 1.020 213 N HN 0.392 nan 8.380 nan 0.000 0.509 214 A N 0.000 122.712 122.820 -0.181 0.000 2.254 214 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 214 A CA 0.000 51.971 52.037 -0.111 0.000 0.836 214 A CB 0.000 18.931 19.000 -0.114 0.000 0.831 214 A HN 0.000 nan 8.150 nan 0.000 0.486