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 3eyq_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG VVQPGRSLRL ScAASGFTFS SYGMHWVRQA PGKGLEWVAV DATA SEQUENCE ISYDGSNKYY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAKDG DATA SEQUENCE KXXXXXXXSG LLDYWGQGTL VTVSSASFKG PSVFPLAXXX XXXXXXTAAL DATA SEQUENCE GcLVKDYFPE PVTVSWNSGA LTSGVHTFPA VLQSSGLYSL SSVVTVPSSS DATA SEQUENCE LGTQTYIcNV NHKPSNTKVD KKVE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.744 28.738 0.011 0.000 1.108 2 V N 1.919 121.800 119.914 -0.055 0.000 2.408 2 V HA 0.344 4.463 4.120 -0.002 0.000 0.267 2 V C -0.079 176.002 176.094 -0.022 0.000 1.047 2 V CA 0.163 62.404 62.300 -0.098 0.000 0.937 2 V CB 1.334 32.872 31.823 -0.475 0.000 0.999 2 V HN 0.479 nan 8.190 nan 0.000 0.472 3 Q N 5.298 125.129 119.800 0.051 0.000 2.375 3 Q HA 0.790 5.129 4.340 -0.002 0.000 0.271 3 Q C -1.851 174.196 176.000 0.078 0.000 1.074 3 Q CA -0.744 55.094 55.803 0.059 0.000 0.808 3 Q CB 2.121 30.883 28.738 0.040 0.000 1.327 3 Q HN 0.697 nan 8.270 nan 0.000 0.441 4 L N 2.980 124.245 121.223 0.070 0.000 2.464 4 L HA 0.693 5.032 4.340 -0.002 0.000 0.266 4 L C -1.354 175.548 176.870 0.052 0.000 0.965 4 L CA -0.946 53.925 54.840 0.053 0.000 0.833 4 L CB 2.454 44.552 42.059 0.066 0.000 1.296 4 L HN 0.399 nan 8.230 nan 0.000 0.405 5 V N 1.369 121.297 119.914 0.023 0.000 2.612 5 V HA 0.405 4.524 4.120 -0.002 0.000 0.301 5 V C -0.649 175.467 176.094 0.037 0.000 1.059 5 V CA -0.728 61.595 62.300 0.037 0.000 0.886 5 V CB 1.908 33.742 31.823 0.018 0.000 1.007 5 V HN 0.684 nan 8.190 nan 0.000 0.426 6 E N 2.264 122.513 120.200 0.083 0.000 2.242 6 E HA 0.755 5.104 4.350 -0.002 0.000 0.275 6 E C -0.178 176.484 176.600 0.103 0.000 1.002 6 E CA -0.364 56.117 56.400 0.134 0.000 0.841 6 E CB 1.816 31.647 29.700 0.218 0.000 1.109 6 E HN 0.856 nan 8.360 nan 0.000 0.394 7 S N 0.186 115.948 115.700 0.103 0.000 2.546 7 S HA 0.769 5.238 4.470 -0.002 0.000 0.274 7 S C 0.381 175.006 174.600 0.042 0.000 1.121 7 S CA -0.237 57.998 58.200 0.058 0.000 0.887 7 S CB 1.796 65.016 63.200 0.034 0.000 1.094 7 S HN 0.859 nan 8.310 nan 0.000 0.474 8 G N 0.382 109.191 108.800 0.015 0.000 2.370 8 G HA2 0.212 4.171 3.960 -0.002 0.000 0.174 8 G HA3 0.212 4.171 3.960 -0.002 0.000 0.174 8 G C 0.378 175.254 174.900 -0.041 0.000 1.002 8 G CA -0.057 45.034 45.100 -0.015 0.000 0.730 8 G HN 1.317 nan 8.290 nan 0.000 0.497 9 G N -0.828 107.956 108.800 -0.027 0.000 2.552 9 G HA2 0.929 4.888 3.960 -0.002 0.000 0.318 9 G HA3 0.929 4.888 3.960 -0.002 0.000 0.318 9 G C 0.173 175.071 174.900 -0.003 0.000 1.240 9 G CA -0.399 44.679 45.100 -0.036 0.000 1.002 9 G HN 1.554 nan 8.290 nan 0.000 0.493 10 G N -2.233 106.573 108.800 0.010 0.000 2.404 10 G HA2 0.492 4.450 3.960 -0.002 0.000 0.298 10 G HA3 0.492 4.450 3.960 -0.002 0.000 0.298 10 G C -1.228 173.713 174.900 0.068 0.000 1.577 10 G CA -0.548 44.574 45.100 0.037 0.000 0.847 10 G HN 0.943 nan 8.290 nan 0.000 0.598 11 V N 0.295 120.288 119.914 0.131 0.000 2.572 11 V HA 0.573 4.692 4.120 -0.002 0.000 0.291 11 V C 0.361 176.549 176.094 0.155 0.000 1.039 11 V CA -0.370 62.049 62.300 0.199 0.000 1.055 11 V CB 1.049 33.089 31.823 0.361 0.000 0.969 11 V HN 0.830 nan 8.190 nan 0.000 0.482 12 V N 4.528 124.525 119.914 0.140 0.000 2.851 12 V HA 0.369 4.487 4.120 -0.002 0.000 0.307 12 V C -0.555 175.587 176.094 0.081 0.000 1.129 12 V CA -0.567 61.780 62.300 0.078 0.000 0.932 12 V CB 2.450 34.285 31.823 0.019 0.000 1.024 12 V HN 1.007 nan 8.190 nan 0.000 0.426 13 Q N 6.266 126.099 119.800 0.055 0.000 2.259 13 Q HA 0.422 4.761 4.340 -0.002 0.000 0.249 13 Q C -2.445 173.573 176.000 0.031 0.000 0.914 13 Q CA -1.723 54.107 55.803 0.044 0.000 0.904 13 Q CB 1.518 30.275 28.738 0.032 0.000 1.213 13 Q HN 0.458 nan 8.270 nan 0.000 0.428 14 P HA -0.072 nan 4.420 nan 0.000 0.260 14 P C 0.439 177.751 177.300 0.019 0.000 1.185 14 P CA 1.126 64.243 63.100 0.028 0.000 0.763 14 P CB 0.433 32.148 31.700 0.024 0.000 0.776 15 G N 2.865 111.677 108.800 0.021 0.000 2.238 15 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 15 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 15 G C 0.360 175.264 174.900 0.006 0.000 0.996 15 G CA -0.397 44.711 45.100 0.013 0.000 0.632 15 G HN 0.566 nan 8.290 nan 0.000 0.503 16 R N 0.021 120.523 120.500 0.003 0.000 3.067 16 R HA 0.806 5.145 4.340 -0.002 0.000 0.222 16 R C -0.495 175.785 176.300 -0.032 0.000 1.551 16 R CA -0.357 55.736 56.100 -0.012 0.000 1.034 16 R CB 0.487 30.780 30.300 -0.012 0.000 1.889 16 R HN 0.147 nan 8.270 nan 0.000 0.526 17 S N 0.220 115.892 115.700 -0.048 0.000 2.578 17 S HA 0.621 5.090 4.470 -0.002 0.000 0.301 17 S C -0.876 173.662 174.600 -0.103 0.000 1.091 17 S CA -0.726 57.425 58.200 -0.082 0.000 1.032 17 S CB 1.161 64.316 63.200 -0.074 0.000 1.064 17 S HN 0.302 nan 8.310 nan 0.000 0.508 18 L N 1.952 123.078 121.223 -0.161 0.000 2.614 18 L HA 0.440 4.778 4.340 -0.002 0.000 0.264 18 L C -0.896 175.831 176.870 -0.238 0.000 0.940 18 L CA -0.341 54.388 54.840 -0.185 0.000 0.903 18 L CB 1.814 43.748 42.059 -0.209 0.000 1.306 18 L HN 0.539 nan 8.230 nan 0.000 0.410 19 R N 3.390 123.789 120.500 -0.167 0.000 2.229 19 R HA 0.560 4.899 4.340 -0.002 0.000 0.328 19 R C -1.131 175.091 176.300 -0.129 0.000 1.009 19 R CA -0.737 55.276 56.100 -0.144 0.000 0.864 19 R CB 0.968 31.234 30.300 -0.057 0.000 1.085 19 R HN 0.316 nan 8.270 nan 0.000 0.453 20 L N 1.907 123.008 121.223 -0.202 0.000 2.343 20 L HA 0.446 4.785 4.340 -0.002 0.000 0.275 20 L C -0.005 176.893 176.870 0.047 0.000 1.056 20 L CA -0.046 54.701 54.840 -0.154 0.000 0.804 20 L CB 1.872 43.667 42.059 -0.440 0.000 1.203 20 L HN 0.595 nan 8.230 nan 0.000 0.440 21 S N 0.265 116.043 115.700 0.130 0.000 2.566 21 S HA 0.617 5.085 4.470 -0.002 0.000 0.298 21 S C -1.110 173.584 174.600 0.156 0.000 1.083 21 S CA -0.598 57.647 58.200 0.075 0.000 0.978 21 S CB 2.010 65.183 63.200 -0.045 0.000 1.073 21 S HN 0.698 nan 8.310 nan 0.000 0.491 22 c N 2.863 121.442 118.600 -0.035 0.000 2.478 22 c HA 0.763 5.331 4.570 -0.002 0.000 0.334 22 c C 0.067 174.019 174.090 -0.231 0.000 1.106 22 c CA -0.530 55.737 56.329 -0.102 0.000 1.363 22 c CB -1.008 41.354 42.510 -0.248 0.000 1.941 22 c HN 0.976 nan 8.230 nan 0.000 0.436 23 A N 5.028 127.742 122.820 -0.177 0.000 2.437 23 A HA 0.645 4.963 4.320 -0.002 0.000 0.303 23 A C 0.631 178.094 177.584 -0.202 0.000 1.324 23 A CA 0.311 52.220 52.037 -0.213 0.000 0.983 23 A CB -0.030 18.890 19.000 -0.133 0.000 1.142 23 A HN 1.751 nan 8.150 nan 0.000 0.541 24 A N 3.406 126.019 122.820 -0.345 0.000 2.366 24 A HA 0.623 4.942 4.320 -0.002 0.000 0.272 24 A C 0.627 178.075 177.584 -0.226 0.000 1.135 24 A CA -0.040 51.848 52.037 -0.249 0.000 0.804 24 A CB 0.061 18.884 19.000 -0.296 0.000 1.064 24 A HN 1.159 nan 8.150 nan 0.000 0.499 25 S N 0.811 116.462 115.700 -0.083 0.000 2.638 25 S HA 0.836 5.305 4.470 -0.002 0.000 0.302 25 S C 0.843 175.453 174.600 0.015 0.000 1.096 25 S CA -0.187 57.969 58.200 -0.074 0.000 0.953 25 S CB 1.683 64.861 63.200 -0.037 0.000 1.107 25 S HN 2.315 nan 8.310 nan 0.000 0.503 26 G N -0.038 108.761 108.800 -0.001 0.000 2.232 26 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.226 26 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.226 26 G C -0.223 174.772 174.900 0.158 0.000 0.996 26 G CA 0.307 45.456 45.100 0.082 0.000 0.626 26 G HN 1.522 nan 8.290 nan 0.000 0.509 27 F N -1.567 118.372 119.950 -0.018 0.000 2.711 27 F HA 0.723 5.249 4.527 -0.002 0.000 0.313 27 F C 0.391 176.268 175.800 0.128 0.000 1.141 27 F CA -0.613 57.400 58.000 0.021 0.000 0.941 27 F CB 0.821 39.770 39.000 -0.086 0.000 1.349 27 F HN 0.431 nan 8.300 nan 0.000 0.464 28 T N 1.517 116.202 114.554 0.219 0.000 4.072 28 T HA -0.080 4.268 4.350 -0.002 0.000 0.205 28 T C 0.851 175.669 174.700 0.197 0.000 0.825 28 T CA 0.271 62.488 62.100 0.195 0.000 2.171 28 T CB -1.632 67.296 68.868 0.100 0.000 1.222 28 T HN 0.594 nan 8.240 nan 0.000 0.692 29 F N 3.055 122.848 119.950 -0.261 0.000 2.346 29 F HA -0.020 4.506 4.527 -0.002 0.000 0.301 29 F C 2.140 177.999 175.800 0.100 0.000 1.070 29 F CA 1.427 59.291 58.000 -0.226 0.000 1.407 29 F CB -0.371 38.438 39.000 -0.318 0.000 1.072 29 F HN 0.587 nan 8.300 nan 0.000 0.543 30 S N -1.879 113.825 115.700 0.007 0.000 2.512 30 S HA 0.098 4.567 4.470 -0.002 0.000 0.216 30 S C 1.516 176.121 174.600 0.007 0.000 1.006 30 S CA 0.531 58.719 58.200 -0.020 0.000 0.915 30 S CB -0.248 62.981 63.200 0.049 0.000 0.824 30 S HN 0.248 nan 8.310 nan 0.000 0.497 31 S N 0.074 115.749 115.700 -0.042 0.000 2.540 31 S HA 0.331 4.800 4.470 -0.002 0.000 0.218 31 S C 0.601 174.927 174.600 -0.458 0.000 0.977 31 S CA -0.327 57.729 58.200 -0.240 0.000 0.918 31 S CB -0.165 62.846 63.200 -0.315 0.000 0.806 31 S HN 0.618 nan 8.310 nan 0.000 0.496 32 Y N 1.918 122.214 120.300 -0.007 0.000 2.331 32 Y HA 0.481 5.029 4.550 -0.002 0.000 0.282 32 Y C 1.528 177.411 175.900 -0.027 0.000 1.140 32 Y CA 0.518 58.626 58.100 0.013 0.000 1.198 32 Y CB -0.373 38.176 38.460 0.147 0.000 1.159 32 Y HN 0.333 nan 8.280 nan 0.000 0.512 33 G N 1.029 109.854 108.800 0.042 0.000 2.712 33 G HA2 0.124 4.082 3.960 -0.002 0.000 0.686 33 G HA3 0.124 4.082 3.960 -0.002 0.000 0.686 33 G C -1.247 173.698 174.900 0.075 0.000 1.181 33 G CA -0.731 44.387 45.100 0.029 0.000 0.762 33 G HN 0.001 nan 8.290 nan 0.000 0.641 34 M N 1.841 121.454 119.600 0.021 0.000 2.414 34 M HA 0.442 4.920 4.480 -0.002 0.000 0.287 34 M C -0.369 175.936 176.300 0.009 0.000 1.181 34 M CA -0.656 54.684 55.300 0.066 0.000 0.933 34 M CB 1.926 34.566 32.600 0.066 0.000 1.732 34 M HN 0.838 nan 8.290 nan 0.000 0.486 35 H N -0.683 118.350 119.070 -0.062 0.000 2.812 35 H HA 0.595 5.150 4.556 -0.002 0.000 0.355 35 H C -1.453 173.763 175.328 -0.187 0.000 1.207 35 H CA -0.586 55.458 56.048 -0.008 0.000 1.217 35 H CB 2.242 32.078 29.762 0.124 0.000 1.874 35 H HN 0.651 nan 8.280 nan 0.000 0.581 36 W N 0.816 122.186 121.300 0.118 0.000 2.739 36 W HA 0.491 5.150 4.660 -0.002 0.000 0.331 36 W C -1.021 175.520 176.519 0.038 0.000 1.049 36 W CA -0.476 56.924 57.345 0.092 0.000 1.234 36 W CB 1.829 31.366 29.460 0.129 0.000 1.404 36 W HN 0.155 nan 8.180 nan 0.000 0.477 37 V N 3.625 123.749 119.914 0.350 0.000 2.823 37 V HA 0.667 4.786 4.120 -0.002 0.000 0.312 37 V C -0.350 175.931 176.094 0.312 0.000 1.072 37 V CA -1.366 61.117 62.300 0.305 0.000 0.937 37 V CB 2.017 34.031 31.823 0.319 0.000 1.013 37 V HN 0.563 nan 8.190 nan 0.000 0.430 38 R N 2.766 123.359 120.500 0.156 0.000 2.744 38 R HA 0.698 5.037 4.340 -0.002 0.000 0.279 38 R C -1.392 174.919 176.300 0.019 0.000 0.977 38 R CA -0.770 55.272 56.100 -0.096 0.000 0.906 38 R CB 2.328 32.250 30.300 -0.630 0.000 1.197 38 R HN 0.712 nan 8.270 nan 0.000 0.463 39 Q N 2.677 122.468 119.800 -0.015 0.000 3.021 39 Q HA 0.331 4.670 4.340 -0.002 0.000 0.234 39 Q C -0.999 175.028 176.000 0.045 0.000 0.930 39 Q CA -0.427 55.429 55.803 0.088 0.000 0.714 39 Q CB 1.928 30.814 28.738 0.247 0.000 1.325 39 Q HN 0.855 nan 8.270 nan 0.000 0.473 40 A N 3.656 126.498 122.820 0.037 0.000 2.475 40 A HA 0.348 4.666 4.320 -0.002 0.000 0.239 40 A C -2.213 175.412 177.584 0.067 0.000 1.087 40 A CA -0.621 51.448 52.037 0.054 0.000 0.779 40 A CB -0.177 18.856 19.000 0.055 0.000 1.036 40 A HN 0.433 nan 8.150 nan 0.000 0.506 41 P HA 0.337 nan 4.420 nan 0.000 0.287 41 P C 0.531 177.873 177.300 0.070 0.000 1.294 41 P CA 1.257 64.402 63.100 0.076 0.000 0.776 41 P CB 0.779 32.533 31.700 0.089 0.000 0.889 42 G N 1.665 110.504 108.800 0.065 0.000 2.137 42 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.237 42 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.237 42 G C 0.031 174.962 174.900 0.052 0.000 1.002 42 G CA 0.138 45.273 45.100 0.057 0.000 0.702 42 G HN 0.597 nan 8.290 nan 0.000 0.515 43 K N -1.292 119.141 120.400 0.055 0.000 2.522 43 K HA 0.713 5.032 4.320 -0.002 0.000 0.275 43 K C 0.832 177.467 176.600 0.059 0.000 1.006 43 K CA 0.155 56.475 56.287 0.054 0.000 0.890 43 K CB 1.109 33.643 32.500 0.057 0.000 1.475 43 K HN 0.535 nan 8.250 nan 0.000 0.441 44 G N 0.268 109.104 108.800 0.059 0.000 2.532 44 G HA2 0.474 4.432 3.960 -0.002 0.000 0.291 44 G HA3 0.474 4.432 3.960 -0.002 0.000 0.291 44 G C -0.787 174.165 174.900 0.087 0.000 1.349 44 G CA -0.796 44.341 45.100 0.062 0.000 1.038 44 G HN 0.401 nan 8.290 nan 0.000 0.518 45 L N -0.192 121.089 121.223 0.097 0.000 2.371 45 L HA 0.496 4.834 4.340 -0.002 0.000 0.272 45 L C 0.229 177.196 176.870 0.162 0.000 1.124 45 L CA -0.178 54.751 54.840 0.148 0.000 0.816 45 L CB 1.148 43.310 42.059 0.172 0.000 1.129 45 L HN 0.489 nan 8.230 nan 0.000 0.448 46 E N 2.456 122.770 120.200 0.190 0.000 2.361 46 E HA 0.101 4.450 4.350 -0.002 0.000 0.270 46 E C -1.641 175.104 176.600 0.242 0.000 0.911 46 E CA -0.631 55.886 56.400 0.195 0.000 0.818 46 E CB 1.160 30.935 29.700 0.125 0.000 1.332 46 E HN 0.550 nan 8.360 nan 0.000 0.402 47 W N 5.789 127.167 121.300 0.130 0.000 2.210 47 W HA 0.186 4.844 4.660 -0.002 0.000 0.330 47 W C -0.302 176.323 176.519 0.176 0.000 1.334 47 W CA 0.101 57.541 57.345 0.158 0.000 1.227 47 W CB 0.927 30.470 29.460 0.138 0.000 1.178 47 W HN 0.340 nan 8.180 nan 0.000 0.560 48 V N 4.586 124.148 119.914 -0.587 0.000 2.870 48 V HA 0.522 4.641 4.120 -0.002 0.000 0.232 48 V C 0.649 176.199 176.094 -0.907 0.000 1.161 48 V CA 0.735 62.764 62.300 -0.452 0.000 1.204 48 V CB -0.459 31.361 31.823 -0.006 0.000 1.003 48 V HN 0.722 nan 8.190 nan 0.000 0.499 49 A N -0.724 121.509 122.820 -0.978 0.000 2.612 49 A HA 0.757 5.076 4.320 -0.002 0.000 0.293 49 A C -1.896 175.564 177.584 -0.206 0.000 1.075 49 A CA -0.267 51.400 52.037 -0.617 0.000 0.680 49 A CB 2.085 21.021 19.000 -0.106 0.000 1.279 49 A HN 0.279 nan 8.150 nan 0.000 0.411 50 V N 2.401 122.304 119.914 -0.018 0.000 2.709 50 V HA 0.744 4.863 4.120 -0.002 0.000 0.308 50 V C -1.260 174.797 176.094 -0.061 0.000 1.062 50 V CA -0.624 61.667 62.300 -0.015 0.000 0.901 50 V CB 1.539 33.362 31.823 0.000 0.000 1.003 50 V HN 0.880 nan 8.190 nan 0.000 0.425 51 I N 5.040 125.573 120.570 -0.061 0.000 2.608 51 I HA 0.570 4.738 4.170 -0.002 0.000 0.295 51 I C 0.310 176.420 176.117 -0.012 0.000 1.049 51 I CA -0.264 61.023 61.300 -0.022 0.000 1.063 51 I CB 2.698 40.724 38.000 0.044 0.000 1.248 51 I HN 0.865 nan 8.210 nan 0.000 0.424 52 S N 5.803 121.514 115.700 0.020 0.000 2.632 52 S HA 0.222 4.691 4.470 -0.002 0.000 0.267 52 S C 1.172 175.822 174.600 0.084 0.000 1.276 52 S CA -0.132 58.108 58.200 0.066 0.000 0.998 52 S CB 1.091 64.359 63.200 0.113 0.000 0.953 52 S HN 0.841 nan 8.310 nan 0.000 0.547 53 Y N 1.343 121.603 120.300 -0.068 0.000 2.704 53 Y HA -0.534 4.015 4.550 -0.002 0.000 0.318 53 Y C 1.653 177.497 175.900 -0.093 0.000 1.244 53 Y CA 2.548 60.597 58.100 -0.085 0.000 1.898 53 Y CB -0.646 37.781 38.460 -0.054 0.000 0.584 53 Y HN 0.950 nan 8.280 nan 0.000 0.597 54 D N -2.929 117.494 120.400 0.039 0.000 2.345 54 D HA 0.191 4.830 4.640 -0.002 0.000 0.290 54 D C 0.970 177.220 176.300 -0.084 0.000 1.107 54 D CA 1.043 54.943 54.000 -0.168 0.000 0.836 54 D CB 0.828 41.421 40.800 -0.344 0.000 1.406 54 D HN 0.657 nan 8.370 nan 0.000 0.532 55 G N 0.273 109.060 108.800 -0.022 0.000 2.205 55 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.261 55 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.261 55 G C 1.387 176.277 174.900 -0.017 0.000 0.980 55 G CA 0.685 45.781 45.100 -0.006 0.000 0.632 55 G HN 0.303 nan 8.290 nan 0.000 0.533 56 S N 0.298 115.982 115.700 -0.028 0.000 2.428 56 S HA 0.077 4.546 4.470 -0.002 0.000 0.230 56 S C 0.892 175.473 174.600 -0.032 0.000 1.014 56 S CA 0.903 59.087 58.200 -0.028 0.000 0.957 56 S CB -0.069 63.114 63.200 -0.028 0.000 0.784 56 S HN 0.653 nan 8.310 nan 0.000 0.499 57 N N 1.357 120.035 118.700 -0.037 0.000 2.296 57 N HA 0.382 5.121 4.740 -0.002 0.000 0.294 57 N C -1.452 173.927 175.510 -0.218 0.000 1.033 57 N CA -0.308 52.685 53.050 -0.095 0.000 0.839 57 N CB 1.859 40.393 38.487 0.079 0.000 1.395 57 N HN 0.105 nan 8.380 nan 0.000 0.479 58 K N 2.247 122.314 120.400 -0.555 0.000 2.615 58 K HA 0.354 4.672 4.320 -0.002 0.000 0.249 58 K C -1.483 174.519 176.600 -0.996 0.000 0.977 58 K CA -0.468 55.473 56.287 -0.577 0.000 0.833 58 K CB 1.601 33.899 32.500 -0.337 0.000 1.208 58 K HN 0.421 nan 8.250 nan 0.000 0.443 59 Y N 1.240 121.367 120.300 -0.288 0.000 2.446 59 Y HA 0.496 5.044 4.550 -0.002 0.000 0.338 59 Y C -0.485 175.204 175.900 -0.352 0.000 1.055 59 Y CA -0.781 57.235 58.100 -0.140 0.000 1.101 59 Y CB 1.355 39.909 38.460 0.157 0.000 1.221 59 Y HN 0.381 nan 8.280 nan 0.000 0.460 60 Y N 0.203 120.691 120.300 0.313 0.000 2.477 60 Y HA 0.678 5.227 4.550 -0.002 0.000 0.347 60 Y C 0.040 176.056 175.900 0.193 0.000 0.981 60 Y CA -1.707 56.443 58.100 0.082 0.000 1.033 60 Y CB 1.492 39.965 38.460 0.022 0.000 1.245 60 Y HN 0.722 nan 8.280 nan 0.000 0.455 61 A N 1.496 124.421 122.820 0.175 0.000 2.445 61 A HA 0.121 4.440 4.320 -0.002 0.000 0.242 61 A C 0.817 178.494 177.584 0.155 0.000 1.075 61 A CA -0.163 52.033 52.037 0.265 0.000 0.777 61 A CB 0.177 19.272 19.000 0.158 0.000 1.013 61 A HN 0.904 nan 8.150 nan 0.000 0.493 62 D N 1.167 121.656 120.400 0.148 0.000 2.104 62 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 62 D C 2.329 178.631 176.300 0.003 0.000 0.994 62 D CA 2.206 56.253 54.000 0.078 0.000 0.830 62 D CB -0.391 40.457 40.800 0.081 0.000 0.959 62 D HN 0.710 nan 8.370 nan 0.000 0.452 63 S N 0.266 115.960 115.700 -0.010 0.000 2.493 63 S HA -0.134 4.335 4.470 -0.002 0.000 0.243 63 S C 2.015 176.501 174.600 -0.191 0.000 0.991 63 S CA 1.231 59.391 58.200 -0.066 0.000 0.957 63 S CB -0.465 62.716 63.200 -0.032 0.000 0.756 63 S HN 0.269 nan 8.310 nan 0.000 0.521 64 V N -1.705 118.057 119.914 -0.253 0.000 3.644 64 V HA 0.353 4.472 4.120 -0.002 0.000 0.267 64 V C 0.189 176.040 176.094 -0.404 0.000 1.277 64 V CA -0.506 61.471 62.300 -0.537 0.000 1.096 64 V CB -0.633 30.633 31.823 -0.928 0.000 0.828 64 V HN 0.340 nan 8.190 nan 0.000 0.446 65 K N 1.447 121.722 120.400 -0.209 0.000 2.270 65 K HA 0.661 4.980 4.320 -0.002 0.000 0.276 65 K C 1.191 177.695 176.600 -0.159 0.000 1.023 65 K CA 0.319 56.490 56.287 -0.194 0.000 0.955 65 K CB 0.896 33.349 32.500 -0.078 0.000 0.975 65 K HN 0.411 nan 8.250 nan 0.000 0.471 66 G N 2.199 110.882 108.800 -0.195 0.000 2.347 66 G HA2 -0.400 3.559 3.960 -0.002 0.000 0.247 66 G HA3 -0.400 3.559 3.960 -0.002 0.000 0.247 66 G C 1.150 176.002 174.900 -0.080 0.000 1.037 66 G CA 0.586 45.611 45.100 -0.125 0.000 0.622 66 G HN 0.645 nan 8.290 nan 0.000 0.521 67 R N -0.593 119.874 120.500 -0.056 0.000 2.062 67 R HA 0.311 4.650 4.340 -0.002 0.000 0.226 67 R C 0.675 177.134 176.300 0.265 0.000 1.125 67 R CA 1.109 57.272 56.100 0.104 0.000 0.966 67 R CB -0.136 30.255 30.300 0.151 0.000 0.861 67 R HN 0.318 nan 8.270 nan 0.000 0.433 68 F N 0.637 120.464 119.950 -0.205 0.000 2.422 68 F HA 0.415 4.941 4.527 -0.002 0.000 0.333 68 F C 0.152 175.793 175.800 -0.265 0.000 1.095 68 F CA -1.401 56.487 58.000 -0.186 0.000 1.038 68 F CB 1.747 40.683 39.000 -0.107 0.000 1.156 68 F HN -0.217 nan 8.300 nan 0.000 0.483 69 T N 3.924 118.516 114.554 0.064 0.000 2.861 69 T HA 0.527 4.875 4.350 -0.002 0.000 0.287 69 T C -0.631 174.202 174.700 0.221 0.000 1.003 69 T CA -0.452 61.716 62.100 0.114 0.000 0.977 69 T CB 2.024 70.915 68.868 0.038 0.000 0.996 69 T HN 0.497 nan 8.240 nan 0.000 0.448 70 I N 3.326 124.131 120.570 0.392 0.000 2.385 70 I HA 0.638 4.807 4.170 -0.002 0.000 0.294 70 I C 0.020 176.284 176.117 0.245 0.000 0.988 70 I CA 0.237 61.721 61.300 0.307 0.000 1.265 70 I CB 0.658 38.825 38.000 0.279 0.000 1.388 70 I HN 0.883 nan 8.210 nan 0.000 0.480 71 S N 6.789 122.664 115.700 0.293 0.000 2.752 71 S HA 0.697 5.165 4.470 -0.002 0.000 0.284 71 S C -0.893 173.941 174.600 0.390 0.000 1.189 71 S CA -1.042 57.317 58.200 0.265 0.000 0.835 71 S CB 1.862 65.157 63.200 0.159 0.000 1.192 71 S HN 0.855 nan 8.310 nan 0.000 0.506 72 R N 0.426 121.140 120.500 0.357 0.000 2.792 72 R HA 0.253 4.592 4.340 -0.002 0.000 0.285 72 R C -2.320 174.180 176.300 0.334 0.000 1.207 72 R CA -0.328 56.015 56.100 0.404 0.000 1.091 72 R CB 1.027 31.506 30.300 0.297 0.000 1.263 72 R HN 0.717 nan 8.270 nan 0.000 0.403 73 D N 3.548 124.215 120.400 0.445 0.000 2.435 73 D HA 0.033 4.672 4.640 -0.002 0.000 0.230 73 D C 0.225 176.700 176.300 0.292 0.000 1.215 73 D CA -0.041 54.144 54.000 0.307 0.000 0.947 73 D CB 0.760 41.751 40.800 0.318 0.000 1.048 73 D HN 0.504 nan 8.370 nan 0.000 0.512 74 N N 0.866 119.717 118.700 0.252 0.000 2.182 74 N HA -0.162 4.577 4.740 -0.002 0.000 0.192 74 N C 1.137 176.776 175.510 0.214 0.000 1.007 74 N CA 1.077 54.287 53.050 0.266 0.000 0.873 74 N CB 0.211 38.781 38.487 0.137 0.000 0.998 74 N HN 0.180 nan 8.380 nan 0.000 0.436 75 S N -1.113 114.666 115.700 0.131 0.000 2.603 75 S HA 0.124 4.592 4.470 -0.002 0.000 0.232 75 S C 0.548 175.177 174.600 0.048 0.000 1.016 75 S CA -0.261 57.984 58.200 0.076 0.000 0.976 75 S CB 0.627 63.861 63.200 0.057 0.000 0.921 75 S HN 0.409 nan 8.310 nan 0.000 0.516 76 K N 1.611 122.043 120.400 0.053 0.000 2.500 76 K HA 0.362 4.680 4.320 -0.002 0.000 0.206 76 K C 0.030 176.587 176.600 -0.072 0.000 1.034 76 K CA -0.289 56.002 56.287 0.007 0.000 1.179 76 K CB -0.336 32.176 32.500 0.020 0.000 0.884 76 K HN -0.058 nan 8.250 nan 0.000 0.493 77 N N 1.490 120.141 118.700 -0.081 0.000 2.738 77 N HA -0.124 4.615 4.740 -0.002 0.000 0.249 77 N C -1.208 173.823 175.510 -0.798 0.000 1.047 77 N CA 1.633 54.463 53.050 -0.366 0.000 0.707 77 N CB -1.147 37.136 38.487 -0.340 0.000 0.937 77 N HN 0.647 nan 8.380 nan 0.000 0.545 78 T N -1.224 113.030 114.554 -0.501 0.000 2.921 78 T HA 0.504 4.852 4.350 -0.002 0.000 0.297 78 T C -0.104 174.447 174.700 -0.248 0.000 1.013 78 T CA -0.952 60.872 62.100 -0.460 0.000 0.990 78 T CB 2.901 71.557 68.868 -0.353 0.000 1.023 78 T HN 0.161 nan 8.240 nan 0.000 0.447 79 L N 3.301 124.376 121.223 -0.247 0.000 2.322 79 L HA 0.667 5.005 4.340 -0.002 0.000 0.279 79 L C -1.825 175.049 176.870 0.008 0.000 1.036 79 L CA -0.894 53.977 54.840 0.052 0.000 0.807 79 L CB 0.963 43.134 42.059 0.187 0.000 1.226 79 L HN 0.821 nan 8.230 nan 0.000 0.433 80 Y N 4.534 125.095 120.300 0.436 0.000 2.409 80 Y HA 0.555 5.104 4.550 -0.002 0.000 0.343 80 Y C -0.418 175.608 175.900 0.210 0.000 0.973 80 Y CA -0.844 57.445 58.100 0.316 0.000 1.064 80 Y CB 2.112 40.662 38.460 0.149 0.000 1.207 80 Y HN 0.498 nan 8.280 nan 0.000 0.452 81 L N 3.509 124.730 121.223 -0.004 0.000 2.342 81 L HA 0.491 4.830 4.340 -0.002 0.000 0.276 81 L C -0.943 175.732 176.870 -0.324 0.000 0.997 81 L CA -0.800 53.814 54.840 -0.377 0.000 0.838 81 L CB 1.562 42.931 42.059 -1.151 0.000 1.224 81 L HN 0.679 nan 8.230 nan 0.000 0.416 82 Q N 5.054 124.723 119.800 -0.219 0.000 2.360 82 Q HA 0.538 4.877 4.340 -0.002 0.000 0.254 82 Q C -1.253 174.529 176.000 -0.364 0.000 0.975 82 Q CA 0.129 55.792 55.803 -0.233 0.000 0.912 82 Q CB 0.940 29.608 28.738 -0.117 0.000 1.212 82 Q HN 0.632 nan 8.270 nan 0.000 0.452 83 M N 4.041 123.344 119.600 -0.495 0.000 2.060 83 M HA 0.422 4.901 4.480 -0.002 0.000 0.342 83 M C -0.890 175.238 176.300 -0.287 0.000 1.031 83 M CA -0.706 54.170 55.300 -0.707 0.000 0.981 83 M CB 0.748 32.686 32.600 -1.105 0.000 1.376 83 M HN 0.422 nan 8.290 nan 0.000 0.397 84 N N 1.045 119.697 118.700 -0.080 0.000 2.487 84 N HA 0.274 5.013 4.740 -0.002 0.000 0.292 84 N C 0.362 175.914 175.510 0.071 0.000 1.108 84 N CA -0.104 52.942 53.050 -0.006 0.000 0.956 84 N CB 1.792 40.277 38.487 -0.004 0.000 1.176 84 N HN 0.709 nan 8.380 nan 0.000 0.484 85 S N 0.005 115.727 115.700 0.037 0.000 3.808 85 S HA -0.150 4.318 4.470 -0.002 0.000 0.312 85 S C -0.191 174.454 174.600 0.075 0.000 1.134 85 S CA -0.153 58.076 58.200 0.049 0.000 0.884 85 S CB -1.636 61.593 63.200 0.050 0.000 0.918 85 S HN 0.463 nan 8.310 nan 0.000 0.523 86 L N 1.846 123.109 121.223 0.066 0.000 2.540 86 L HA 0.197 4.536 4.340 -0.002 0.000 0.276 86 L C 1.012 177.930 176.870 0.080 0.000 1.212 86 L CA 0.698 55.592 54.840 0.090 0.000 0.893 86 L CB 0.161 42.247 42.059 0.045 0.000 1.138 86 L HN 0.356 nan 8.230 nan 0.000 0.491 87 R N 2.809 123.369 120.500 0.101 0.000 2.711 87 R HA 0.628 4.966 4.340 -0.002 0.000 0.284 87 R C 0.955 177.308 176.300 0.088 0.000 0.968 87 R CA -0.295 55.851 56.100 0.076 0.000 0.924 87 R CB 1.060 31.397 30.300 0.061 0.000 1.162 87 R HN 0.610 nan 8.270 nan 0.000 0.465 88 A N 2.058 124.920 122.820 0.070 0.000 1.980 88 A HA -0.351 3.967 4.320 -0.002 0.000 0.244 88 A C 1.597 179.233 177.584 0.087 0.000 1.993 88 A CA 2.516 54.595 52.037 0.071 0.000 0.750 88 A CB -0.927 18.101 19.000 0.047 0.000 0.833 88 A HN 0.946 nan 8.150 nan 0.000 0.555 89 E N -1.343 118.909 120.200 0.086 0.000 2.437 89 E HA 0.016 4.365 4.350 -0.002 0.000 0.189 89 E C -0.209 176.467 176.600 0.127 0.000 1.054 89 E CA 0.669 57.122 56.400 0.090 0.000 0.874 89 E CB -0.061 29.677 29.700 0.064 0.000 1.011 89 E HN 0.619 nan 8.360 nan 0.000 0.474 90 D N 1.167 121.673 120.400 0.177 0.000 2.398 90 D HA 0.037 4.675 4.640 -0.002 0.000 0.210 90 D C -0.172 176.329 176.300 0.335 0.000 1.094 90 D CA 0.154 54.327 54.000 0.289 0.000 0.839 90 D CB 0.549 41.557 40.800 0.347 0.000 0.963 90 D HN 0.003 nan 8.370 nan 0.000 0.506 91 T N 1.739 116.426 114.554 0.222 0.000 2.831 91 T HA 0.394 4.743 4.350 -0.002 0.000 0.291 91 T C 0.171 174.972 174.700 0.169 0.000 0.981 91 T CA 0.271 62.490 62.100 0.199 0.000 1.174 91 T CB 0.426 69.385 68.868 0.151 0.000 0.929 91 T HN 0.188 nan 8.240 nan 0.000 0.532 92 A N 3.222 126.153 122.820 0.184 0.000 2.574 92 A HA 0.492 4.810 4.320 -0.002 0.000 0.298 92 A C -0.758 176.894 177.584 0.113 0.000 0.987 92 A CA -0.918 51.157 52.037 0.063 0.000 0.678 92 A CB 0.584 19.476 19.000 -0.180 0.000 1.296 92 A HN 0.569 nan 8.150 nan 0.000 0.420 93 V N 1.659 121.570 119.914 -0.005 0.000 2.555 93 V HA 0.277 4.396 4.120 -0.002 0.000 0.286 93 V C -0.626 175.372 176.094 -0.161 0.000 1.044 93 V CA 0.517 62.766 62.300 -0.086 0.000 1.026 93 V CB 0.278 31.951 31.823 -0.251 0.000 0.981 93 V HN 0.670 nan 8.190 nan 0.000 0.480 94 Y N 4.323 124.542 120.300 -0.135 0.000 2.369 94 Y HA 0.510 5.059 4.550 -0.002 0.000 0.337 94 Y C -0.240 175.729 175.900 0.115 0.000 0.961 94 Y CA -0.549 57.582 58.100 0.052 0.000 1.186 94 Y CB 0.967 39.476 38.460 0.082 0.000 1.139 94 Y HN 0.540 nan 8.280 nan 0.000 0.494 95 Y N 2.079 122.646 120.300 0.446 0.000 2.334 95 Y HA 0.457 5.006 4.550 -0.002 0.000 0.328 95 Y C 0.455 176.450 175.900 0.159 0.000 1.130 95 Y CA -1.410 56.889 58.100 0.332 0.000 1.163 95 Y CB 0.855 39.532 38.460 0.361 0.000 1.207 95 Y HN 0.599 nan 8.280 nan 0.000 0.471 96 c N 0.817 119.406 118.600 -0.019 0.000 2.341 96 c HA 0.987 5.556 4.570 -0.002 0.000 0.338 96 c C 0.083 173.995 174.090 -0.297 0.000 1.257 96 c CA -0.877 55.130 56.329 -0.536 0.000 1.883 96 c CB -0.100 41.859 42.510 -0.918 0.000 2.334 96 c HN 0.991 nan 8.230 nan 0.000 0.524 97 A N 2.746 125.338 122.820 -0.379 0.000 2.401 97 A HA 0.718 5.037 4.320 -0.002 0.000 0.310 97 A C -0.564 176.896 177.584 -0.206 0.000 1.075 97 A CA -0.621 51.159 52.037 -0.429 0.000 0.746 97 A CB 0.957 19.372 19.000 -0.975 0.000 1.277 97 A HN 0.948 nan 8.150 nan 0.000 0.425 98 K N 1.633 121.924 120.400 -0.182 0.000 2.316 98 K HA 0.131 4.450 4.320 -0.002 0.000 0.289 98 K C -0.788 175.771 176.600 -0.068 0.000 1.070 98 K CA -0.192 56.039 56.287 -0.093 0.000 0.928 98 K CB 0.270 32.633 32.500 -0.230 0.000 1.039 98 K HN 0.789 nan 8.250 nan 0.000 0.480 99 D N 2.769 123.237 120.400 0.113 0.000 2.493 99 D HA 0.063 4.702 4.640 -0.002 0.000 0.240 99 D C 0.453 176.825 176.300 0.120 0.000 1.142 99 D CA 0.667 54.768 54.000 0.169 0.000 0.872 99 D CB 0.777 41.765 40.800 0.313 0.000 1.173 99 D HN 0.583 nan 8.370 nan 0.000 0.467 100 G N 2.903 111.756 108.800 0.088 0.000 2.494 100 G HA2 0.309 4.268 3.960 -0.002 0.000 0.270 100 G HA3 0.309 4.268 3.960 -0.002 0.000 0.270 100 G C -0.304 174.710 174.900 0.191 0.000 1.423 100 G CA -0.396 44.776 45.100 0.120 0.000 1.055 100 G HN 0.526 nan 8.290 nan 0.000 0.536 110 G N 1.486 110.330 108.800 0.072 0.000 2.179 110 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.220 110 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.220 110 G C -0.225 174.639 174.900 -0.060 0.000 0.990 110 G CA 0.189 45.298 45.100 0.016 0.000 0.646 110 G HN 1.230 nan 8.290 nan 0.000 0.517 111 L N 1.528 122.729 121.223 -0.036 0.000 2.265 111 L HA 0.745 5.084 4.340 -0.002 0.000 0.288 111 L C 0.133 176.942 176.870 -0.102 0.000 1.058 111 L CA -0.874 53.933 54.840 -0.056 0.000 0.809 111 L CB 0.915 42.960 42.059 -0.024 0.000 1.179 111 L HN 0.006 nan 8.230 nan 0.000 0.429 112 L N 6.026 127.169 121.223 -0.132 0.000 2.387 112 L HA 0.174 4.513 4.340 -0.002 0.000 0.267 112 L C 1.314 178.186 176.870 0.003 0.000 1.197 112 L CA 0.174 54.905 54.840 -0.181 0.000 1.070 112 L CB -0.239 41.606 42.059 -0.357 0.000 1.349 112 L HN 0.729 nan 8.230 nan 0.000 0.422 113 D N 1.437 121.782 120.400 -0.091 0.000 2.123 113 D HA -0.239 4.399 4.640 -0.002 0.000 0.196 113 D C -0.052 175.927 176.300 -0.534 0.000 0.992 113 D CA 1.612 55.492 54.000 -0.200 0.000 0.833 113 D CB 0.003 40.707 40.800 -0.160 0.000 0.954 113 D HN 0.294 nan 8.370 nan 0.000 0.455 114 Y N -2.107 118.178 120.300 -0.024 0.000 2.470 114 Y HA 0.431 4.980 4.550 -0.002 0.000 0.341 114 Y C -0.812 175.129 175.900 0.068 0.000 1.021 114 Y CA -1.285 56.844 58.100 0.049 0.000 1.025 114 Y CB 1.552 39.926 38.460 -0.142 0.000 1.266 114 Y HN -0.172 nan 8.280 nan 0.000 0.448 115 W N 0.686 121.997 121.300 0.019 0.000 2.882 115 W HA 0.758 5.417 4.660 -0.002 0.000 0.345 115 W C 0.260 176.809 176.519 0.050 0.000 1.125 115 W CA -1.356 55.986 57.345 -0.005 0.000 1.167 115 W CB 1.331 30.729 29.460 -0.102 0.000 1.431 115 W HN 0.666 nan 8.180 nan 0.000 0.543 116 G N 0.196 109.177 108.800 0.301 0.000 2.532 116 G HA2 0.269 4.228 3.960 -0.002 0.000 0.291 116 G HA3 0.269 4.228 3.960 -0.002 0.000 0.291 116 G C 0.107 175.229 174.900 0.370 0.000 1.349 116 G CA -0.280 44.980 45.100 0.266 0.000 1.038 116 G HN 0.374 nan 8.290 nan 0.000 0.518 117 Q N -0.680 119.291 119.800 0.285 0.000 2.402 117 Q HA 0.232 4.571 4.340 -0.002 0.000 0.206 117 Q C 1.156 177.337 176.000 0.300 0.000 0.919 117 Q CA 0.861 56.836 55.803 0.287 0.000 0.923 117 Q CB 0.480 29.318 28.738 0.166 0.000 1.048 117 Q HN 1.121 nan 8.270 nan 0.000 0.515 118 G N 0.316 109.251 108.800 0.225 0.000 2.662 118 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.686 118 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.686 118 G C -0.838 174.073 174.900 0.018 0.000 1.271 118 G CA -0.190 44.904 45.100 -0.011 0.000 0.816 118 G HN 0.096 nan 8.290 nan 0.000 0.608 119 T N -0.418 114.139 114.554 0.005 0.000 3.041 119 T HA 0.568 4.917 4.350 -0.002 0.000 0.321 119 T C -1.216 173.521 174.700 0.061 0.000 1.184 119 T CA -0.211 61.919 62.100 0.050 0.000 1.050 119 T CB 1.302 70.219 68.868 0.081 0.000 1.159 119 T HN 1.619 nan 8.240 nan 0.000 0.469 120 L N 5.673 126.923 121.223 0.045 0.000 2.307 120 L HA 0.878 5.217 4.340 -0.002 0.000 0.284 120 L C -1.228 175.678 176.870 0.059 0.000 1.023 120 L CA -0.339 54.538 54.840 0.062 0.000 0.810 120 L CB 1.579 43.659 42.059 0.035 0.000 1.231 120 L HN 0.485 nan 8.230 nan 0.000 0.423 121 V N 3.592 123.568 119.914 0.103 0.000 2.531 121 V HA 0.584 4.702 4.120 -0.002 0.000 0.301 121 V C -0.358 175.803 176.094 0.111 0.000 1.034 121 V CA -0.457 61.885 62.300 0.070 0.000 0.865 121 V CB 1.853 33.670 31.823 -0.009 0.000 0.995 121 V HN 0.821 nan 8.190 nan 0.000 0.424 122 T N 4.073 118.686 114.554 0.099 0.000 2.840 122 T HA 0.521 4.869 4.350 -0.002 0.000 0.287 122 T C -0.530 174.263 174.700 0.154 0.000 0.991 122 T CA -0.366 61.816 62.100 0.137 0.000 0.964 122 T CB 1.614 70.558 68.868 0.126 0.000 0.954 122 T HN 0.345 nan 8.240 nan 0.000 0.438 123 V N 3.232 123.239 119.914 0.154 0.000 2.293 123 V HA 0.672 4.790 4.120 -0.002 0.000 0.275 123 V C -0.020 176.146 176.094 0.121 0.000 1.021 123 V CA -0.454 61.923 62.300 0.128 0.000 0.815 123 V CB 1.008 32.892 31.823 0.101 0.000 1.025 123 V HN 0.868 nan 8.190 nan 0.000 0.448 124 S N 1.982 117.759 115.700 0.129 0.000 2.572 124 S HA 0.307 4.775 4.470 -0.002 0.000 0.274 124 S C 0.891 175.503 174.600 0.019 0.000 1.150 124 S CA 0.002 58.243 58.200 0.068 0.000 0.944 124 S CB 2.029 65.284 63.200 0.092 0.000 1.071 124 S HN 0.904 nan 8.310 nan 0.000 0.479 125 S N 2.520 118.198 115.700 -0.037 0.000 2.595 125 S HA 0.222 4.690 4.470 -0.002 0.000 0.235 125 S C 0.824 175.345 174.600 -0.132 0.000 0.974 125 S CA 0.250 58.416 58.200 -0.057 0.000 0.942 125 S CB -0.265 62.907 63.200 -0.047 0.000 0.766 125 S HN 0.888 nan 8.310 nan 0.000 0.536 126 A N 1.088 123.724 122.820 -0.306 0.000 2.322 126 A HA 0.652 4.971 4.320 -0.002 0.000 0.269 126 A C 0.289 177.594 177.584 -0.466 0.000 1.094 126 A CA -0.447 51.278 52.037 -0.520 0.000 0.807 126 A CB 0.647 19.087 19.000 -0.935 0.000 1.047 126 A HN 0.292 nan 8.150 nan 0.000 0.487 127 S N 0.255 115.816 115.700 -0.231 0.000 2.462 127 S HA 0.515 4.983 4.470 -0.002 0.000 0.294 127 S C -0.313 174.497 174.600 0.351 0.000 1.144 127 S CA -0.369 57.888 58.200 0.096 0.000 1.088 127 S CB -0.071 63.168 63.200 0.065 0.000 1.009 127 S HN 0.420 nan 8.310 nan 0.000 0.484 128 F N 3.367 123.501 119.950 0.308 0.000 2.604 128 F HA 0.027 4.552 4.527 -0.002 0.000 0.393 128 F C 0.811 176.780 175.800 0.283 0.000 1.043 128 F CA 0.485 58.706 58.000 0.369 0.000 1.227 128 F CB 0.345 39.481 39.000 0.227 0.000 1.016 128 F HN 0.383 nan 8.300 nan 0.000 0.556 129 K N 2.738 123.409 120.400 0.451 0.000 2.543 129 K HA 0.508 4.827 4.320 -0.002 0.000 0.255 129 K C -0.405 176.447 176.600 0.420 0.000 0.934 129 K CA -0.674 55.827 56.287 0.358 0.000 0.810 129 K CB 1.676 34.333 32.500 0.262 0.000 1.315 129 K HN 0.593 nan 8.250 nan 0.000 0.433 130 G N 3.270 112.268 108.800 0.329 0.000 2.527 130 G HA2 0.345 4.304 3.960 -0.002 0.000 0.248 130 G HA3 0.345 4.304 3.960 -0.002 0.000 0.248 130 G C -2.405 172.587 174.900 0.152 0.000 1.231 130 G CA -1.043 44.234 45.100 0.295 0.000 0.838 130 G HN 0.465 nan 8.290 nan 0.000 0.570 131 P HA 0.230 nan 4.420 nan 0.000 0.282 131 P C -0.175 177.106 177.300 -0.031 0.000 1.249 131 P CA -0.440 62.681 63.100 0.036 0.000 0.806 131 P CB 1.454 33.106 31.700 -0.080 0.000 0.984 132 S N 0.990 116.660 115.700 -0.050 0.000 2.580 132 S HA 0.393 4.862 4.470 -0.002 0.000 0.274 132 S C 0.205 174.571 174.600 -0.390 0.000 1.329 132 S CA -0.626 57.410 58.200 -0.274 0.000 1.036 132 S CB 0.496 63.484 63.200 -0.353 0.000 0.919 132 S HN 0.310 nan 8.310 nan 0.000 0.515 133 V N 2.941 122.458 119.914 -0.663 0.000 2.385 133 V HA 0.367 4.486 4.120 -0.002 0.000 0.277 133 V C -1.246 174.570 176.094 -0.463 0.000 1.012 133 V CA -0.538 61.531 62.300 -0.386 0.000 0.832 133 V CB -0.353 31.339 31.823 -0.218 0.000 1.028 133 V HN 0.788 nan 8.190 nan 0.000 0.436 134 F N 5.593 125.559 119.950 0.027 0.000 2.422 134 F HA 0.654 5.179 4.527 -0.002 0.000 0.333 134 F C -1.967 173.862 175.800 0.048 0.000 1.095 134 F CA -2.941 55.080 58.000 0.035 0.000 1.038 134 F CB 1.390 40.413 39.000 0.038 0.000 1.156 134 F HN 0.225 nan 8.300 nan 0.000 0.483 135 P HA 0.236 nan 4.420 nan 0.000 0.280 135 P C -0.958 176.440 177.300 0.163 0.000 1.244 135 P CA -0.202 63.006 63.100 0.180 0.000 0.784 135 P CB 1.362 33.151 31.700 0.148 0.000 0.913 136 L N 2.436 123.755 121.223 0.161 0.000 2.371 136 L HA 0.503 4.842 4.340 -0.002 0.000 0.262 136 L C 0.895 177.830 176.870 0.108 0.000 1.054 136 L CA -0.672 54.246 54.840 0.129 0.000 0.924 136 L CB 0.797 42.941 42.059 0.143 0.000 1.295 136 L HN 0.369 nan 8.230 nan 0.000 0.441 148 A N 2.397 125.196 122.820 -0.036 0.000 2.371 148 A HA 0.991 5.309 4.320 -0.002 0.000 0.311 148 A C -0.077 177.461 177.584 -0.078 0.000 1.068 148 A CA -0.387 51.622 52.037 -0.046 0.000 0.744 148 A CB 1.519 20.494 19.000 -0.041 0.000 1.239 148 A HN 1.083 nan 8.150 nan 0.000 0.435 149 A N 1.481 124.265 122.820 -0.060 0.000 2.325 149 A HA 0.866 5.185 4.320 -0.002 0.000 0.333 149 A C -0.612 176.930 177.584 -0.071 0.000 1.155 149 A CA -0.428 51.564 52.037 -0.074 0.000 0.814 149 A CB 0.636 19.619 19.000 -0.028 0.000 1.206 149 A HN 2.120 nan 8.150 nan 0.000 0.482 150 L N -0.604 120.551 121.223 -0.113 0.000 2.518 150 L HA 1.028 5.367 4.340 -0.002 0.000 0.257 150 L C -0.157 176.699 176.870 -0.023 0.000 0.980 150 L CA 0.180 54.976 54.840 -0.074 0.000 0.837 150 L CB 1.641 43.627 42.059 -0.121 0.000 1.410 150 L HN 1.341 nan 8.230 nan 0.000 0.410 151 G N -0.342 108.569 108.800 0.185 0.000 2.510 151 G HA2 0.548 4.506 3.960 -0.002 0.000 0.277 151 G HA3 0.548 4.506 3.960 -0.002 0.000 0.277 151 G C -1.823 173.338 174.900 0.436 0.000 1.223 151 G CA -0.169 45.214 45.100 0.471 0.000 0.887 151 G HN 0.809 nan 8.290 nan 0.000 0.485 152 c N -0.298 118.515 118.600 0.355 0.000 2.547 152 c HA 0.700 5.268 4.570 -0.002 0.000 0.313 152 c C -0.675 173.519 174.090 0.174 0.000 1.191 152 c CA -0.570 55.867 56.329 0.181 0.000 1.474 152 c CB 0.863 43.371 42.510 -0.002 0.000 2.081 152 c HN 0.730 nan 8.230 nan 0.000 0.476 153 L N 4.883 126.217 121.223 0.185 0.000 2.255 153 L HA 0.578 4.917 4.340 -0.002 0.000 0.289 153 L C -0.356 176.642 176.870 0.214 0.000 1.046 153 L CA 0.167 55.133 54.840 0.210 0.000 0.816 153 L CB 0.892 43.084 42.059 0.223 0.000 1.197 153 L HN 0.526 nan 8.230 nan 0.000 0.427 154 V N 5.602 125.623 119.914 0.178 0.000 2.218 154 V HA 0.340 4.459 4.120 -0.002 0.000 0.261 154 V C 0.505 176.770 176.094 0.285 0.000 1.142 154 V CA -0.663 61.731 62.300 0.158 0.000 0.965 154 V CB -0.133 31.719 31.823 0.048 0.000 1.190 154 V HN 0.670 nan 8.190 nan 0.000 0.478 155 K N 2.711 123.278 120.400 0.280 0.000 2.205 155 K HA 0.315 4.633 4.320 -0.002 0.000 0.279 155 K C -0.414 176.331 176.600 0.241 0.000 1.027 155 K CA -0.287 56.160 56.287 0.267 0.000 0.932 155 K CB 0.520 33.198 32.500 0.297 0.000 1.032 155 K HN 0.662 nan 8.250 nan 0.000 0.466 156 D N 2.034 122.503 120.400 0.115 0.000 2.823 156 D HA -0.186 4.453 4.640 -0.002 0.000 0.248 156 D C -1.327 175.035 176.300 0.102 0.000 1.076 156 D CA 0.957 54.990 54.000 0.054 0.000 0.760 156 D CB -1.464 39.392 40.800 0.092 0.000 1.065 156 D HN 0.518 nan 8.370 nan 0.000 0.432 157 Y N -1.243 119.090 120.300 0.056 0.000 2.536 157 Y HA 0.808 5.356 4.550 -0.002 0.000 0.347 157 Y C -1.194 174.814 175.900 0.182 0.000 1.000 157 Y CA -1.661 56.434 58.100 -0.009 0.000 1.051 157 Y CB 1.759 40.018 38.460 -0.336 0.000 1.259 157 Y HN -0.023 nan 8.280 nan 0.000 0.468 158 F N 4.667 124.706 119.950 0.147 0.000 2.622 158 F HA 0.711 5.236 4.527 -0.002 0.000 0.318 158 F C -3.114 172.690 175.800 0.005 0.000 1.135 158 F CA -1.942 56.124 58.000 0.111 0.000 1.015 158 F CB 2.472 41.499 39.000 0.045 0.000 1.275 158 F HN 0.431 nan 8.300 nan 0.000 0.457 159 P HA 0.285 nan 4.420 nan 0.000 0.338 159 P C -1.157 175.967 177.300 -0.293 0.000 1.273 159 P CA -0.358 62.121 63.100 -1.034 0.000 0.778 159 P CB 1.182 31.942 31.700 -1.568 0.000 1.452 160 E N 0.395 120.334 120.200 -0.434 0.000 2.392 160 E HA 0.208 4.557 4.350 -0.002 0.000 0.264 160 E C -1.724 174.779 176.600 -0.161 0.000 1.024 160 E CA -0.640 55.591 56.400 -0.282 0.000 0.903 160 E CB -0.334 29.134 29.700 -0.387 0.000 0.963 160 E HN 0.412 nan 8.360 nan 0.000 0.432 161 P HA 0.487 nan 4.420 nan 0.000 0.332 161 P C -1.027 176.269 177.300 -0.006 0.000 1.233 161 P CA -0.707 62.357 63.100 -0.060 0.000 0.836 161 P CB 1.411 33.074 31.700 -0.062 0.000 1.369 162 V N -0.515 119.349 119.914 -0.082 0.000 2.876 162 V HA 0.559 4.677 4.120 -0.002 0.000 0.312 162 V C -0.429 175.605 176.094 -0.100 0.000 1.085 162 V CA -0.381 61.829 62.300 -0.150 0.000 0.945 162 V CB 2.252 33.800 31.823 -0.458 0.000 1.017 162 V HN 0.879 nan 8.190 nan 0.000 0.428 163 T N 1.269 115.766 114.554 -0.095 0.000 2.829 163 T HA 0.826 5.174 4.350 -0.002 0.000 0.280 163 T C -0.826 173.816 174.700 -0.096 0.000 0.999 163 T CA -0.714 61.341 62.100 -0.075 0.000 0.983 163 T CB 1.595 70.431 68.868 -0.053 0.000 0.968 163 T HN 0.488 nan 8.240 nan 0.000 0.446 164 V N 1.086 120.953 119.914 -0.079 0.000 2.555 164 V HA 0.826 4.945 4.120 -0.002 0.000 0.302 164 V C 0.063 176.105 176.094 -0.086 0.000 1.038 164 V CA -0.776 61.457 62.300 -0.112 0.000 0.887 164 V CB 1.556 33.308 31.823 -0.118 0.000 0.991 164 V HN 1.034 nan 8.190 nan 0.000 0.434 165 S N 2.098 117.699 115.700 -0.165 0.000 2.549 165 S HA 0.733 5.202 4.470 -0.002 0.000 0.280 165 S C -1.832 172.637 174.600 -0.219 0.000 1.109 165 S CA -0.532 57.615 58.200 -0.088 0.000 0.905 165 S CB 1.373 64.542 63.200 -0.051 0.000 1.081 165 S HN 0.665 nan 8.310 nan 0.000 0.477 166 W N 2.607 123.913 121.300 0.010 0.000 2.475 166 W HA 0.446 5.104 4.660 -0.002 0.000 0.317 166 W C 0.421 176.967 176.519 0.044 0.000 1.046 166 W CA -0.412 56.954 57.345 0.034 0.000 1.215 166 W CB 0.631 30.112 29.460 0.034 0.000 1.335 166 W HN 0.744 nan 8.180 nan 0.000 0.471 167 N N 1.987 120.851 118.700 0.274 0.000 2.710 167 N HA -0.267 4.472 4.740 -0.002 0.000 0.249 167 N C 0.396 175.958 175.510 0.088 0.000 1.059 167 N CA 1.745 54.893 53.050 0.163 0.000 0.720 167 N CB -1.619 36.973 38.487 0.175 0.000 0.983 167 N HN 0.546 nan 8.380 nan 0.000 0.544 168 S N -3.890 111.843 115.700 0.054 0.000 3.084 168 S HA -0.170 4.299 4.470 -0.002 0.000 0.277 168 S C 1.207 175.826 174.600 0.031 0.000 1.295 168 S CA 1.870 60.085 58.200 0.025 0.000 1.170 168 S CB -1.450 61.758 63.200 0.012 0.000 1.412 168 S HN 1.713 nan 8.310 nan 0.000 0.669 169 G N -0.645 108.190 108.800 0.058 0.000 2.205 169 G HA2 0.103 4.062 3.960 -0.002 0.000 0.180 169 G HA3 0.103 4.062 3.960 -0.002 0.000 0.180 169 G C 0.690 175.625 174.900 0.058 0.000 1.004 169 G CA 0.881 46.015 45.100 0.057 0.000 0.670 169 G HN 1.481 nan 8.290 nan 0.000 0.496 170 A N -0.250 122.610 122.820 0.066 0.000 1.930 170 A HA 0.512 4.831 4.320 -0.002 0.000 0.215 170 A C 1.297 178.923 177.584 0.069 0.000 1.176 170 A CA 0.834 52.905 52.037 0.057 0.000 0.632 170 A CB -0.021 19.008 19.000 0.048 0.000 0.819 170 A HN 0.683 nan 8.150 nan 0.000 0.445 171 L N 1.448 122.737 121.223 0.111 0.000 2.315 171 L HA 0.179 4.518 4.340 -0.002 0.000 0.283 171 L C 0.887 177.808 176.870 0.085 0.000 1.089 171 L CA 0.407 55.310 54.840 0.104 0.000 0.833 171 L CB 1.197 43.353 42.059 0.162 0.000 1.170 171 L HN 0.527 nan 8.230 nan 0.000 0.442 172 T N -2.014 112.551 114.554 0.018 0.000 2.992 172 T HA 0.039 4.387 4.350 -0.002 0.000 0.255 172 T C 0.607 175.264 174.700 -0.072 0.000 0.938 172 T CA -0.199 61.897 62.100 -0.008 0.000 0.895 172 T CB 0.466 69.332 68.868 -0.003 0.000 1.221 172 T HN 0.371 nan 8.240 nan 0.000 0.512 173 S N 0.758 116.407 115.700 -0.085 0.000 2.433 173 S HA 0.529 4.998 4.470 -0.002 0.000 0.310 173 S C 1.242 175.751 174.600 -0.152 0.000 1.097 173 S CA 0.363 58.503 58.200 -0.100 0.000 1.103 173 S CB 0.281 63.446 63.200 -0.059 0.000 0.992 173 S HN 1.100 nan 8.310 nan 0.000 0.469 174 G N 3.066 111.755 108.800 -0.185 0.000 2.155 174 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.257 174 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.257 174 G C 0.110 174.772 174.900 -0.398 0.000 0.983 174 G CA 0.271 45.222 45.100 -0.248 0.000 0.676 174 G HN 0.965 nan 8.290 nan 0.000 0.528 175 V N 1.178 120.842 119.914 -0.416 0.000 2.470 175 V HA 0.403 4.521 4.120 -0.002 0.000 0.276 175 V C 0.379 176.093 176.094 -0.633 0.000 1.040 175 V CA -0.078 61.972 62.300 -0.417 0.000 1.008 175 V CB 0.618 32.331 31.823 -0.182 0.000 0.990 175 V HN 0.441 nan 8.190 nan 0.000 0.477 176 H N 1.764 120.756 119.070 -0.130 0.000 2.762 176 H HA 0.411 4.965 4.556 -0.002 0.000 0.310 176 H C -0.046 175.141 175.328 -0.234 0.000 1.004 176 H CA -0.425 55.466 56.048 -0.262 0.000 1.267 176 H CB 1.013 30.495 29.762 -0.468 0.000 1.437 176 H HN 0.543 nan 8.280 nan 0.000 0.498 177 T N 4.642 119.145 114.554 -0.084 0.000 2.762 177 T HA 0.192 4.541 4.350 -0.002 0.000 0.303 177 T C 0.040 174.700 174.700 -0.066 0.000 0.977 177 T CA -0.492 61.608 62.100 0.000 0.000 0.961 177 T CB -0.319 68.589 68.868 0.066 0.000 0.944 177 T HN 0.295 nan 8.240 nan 0.000 0.481 178 F N 4.875 124.899 119.950 0.123 0.000 2.429 178 F HA 0.302 4.828 4.527 -0.002 0.000 0.348 178 F C -1.341 174.510 175.800 0.085 0.000 1.109 178 F CA -2.173 55.885 58.000 0.097 0.000 1.232 178 F CB 0.299 39.352 39.000 0.088 0.000 1.157 178 F HN 0.351 nan 8.300 nan 0.000 0.564 179 P HA 0.074 nan 4.420 nan 0.000 0.267 179 P C -0.942 176.473 177.300 0.191 0.000 1.200 179 P CA -0.373 62.839 63.100 0.188 0.000 0.772 179 P CB 0.391 32.180 31.700 0.148 0.000 0.855 180 A N 3.000 125.921 122.820 0.168 0.000 2.450 180 A HA 0.362 4.681 4.320 -0.002 0.000 0.255 180 A C 0.495 178.192 177.584 0.188 0.000 1.096 180 A CA -0.512 51.640 52.037 0.192 0.000 0.778 180 A CB -0.244 18.884 19.000 0.214 0.000 1.031 180 A HN 0.514 nan 8.150 nan 0.000 0.494 181 V N 2.762 122.766 119.914 0.150 0.000 2.530 181 V HA 0.320 4.439 4.120 -0.002 0.000 0.282 181 V C 0.403 176.534 176.094 0.061 0.000 1.048 181 V CA -0.607 61.753 62.300 0.101 0.000 0.997 181 V CB 0.667 32.514 31.823 0.039 0.000 0.987 181 V HN 0.721 nan 8.190 nan 0.000 0.477 182 L N 6.480 127.678 121.223 -0.041 0.000 2.574 182 L HA 0.162 4.500 4.340 -0.002 0.000 0.281 182 L C 0.656 177.426 176.870 -0.166 0.000 1.212 182 L CA 0.109 54.786 54.840 -0.271 0.000 1.082 182 L CB -0.607 41.278 42.059 -0.290 0.000 1.362 182 L HN 1.197 nan 8.230 nan 0.000 0.451 183 Q N 1.064 120.773 119.800 -0.152 0.000 2.947 183 Q HA -0.273 4.066 4.340 -0.002 0.000 0.078 183 Q C 1.148 177.067 176.000 -0.135 0.000 1.554 183 Q CA 0.778 56.487 55.803 -0.155 0.000 0.407 183 Q CB -0.904 27.772 28.738 -0.103 0.000 0.618 183 Q HN 0.747 nan 8.270 nan 0.000 0.320 184 S N 2.271 117.916 115.700 -0.091 0.000 2.378 184 S HA -0.379 4.090 4.470 -0.002 0.000 0.229 184 S C 1.960 176.509 174.600 -0.084 0.000 1.052 184 S CA 1.559 59.712 58.200 -0.077 0.000 1.084 184 S CB -1.083 62.084 63.200 -0.054 0.000 0.950 184 S HN 1.240 nan 8.310 nan 0.000 0.440 185 S N 2.211 117.861 115.700 -0.085 0.000 2.465 185 S HA -0.201 4.268 4.470 -0.002 0.000 0.263 185 S C 2.038 176.557 174.600 -0.135 0.000 1.135 185 S CA 2.118 60.260 58.200 -0.097 0.000 1.118 185 S CB -1.899 61.253 63.200 -0.080 0.000 0.994 185 S HN 1.989 nan 8.310 nan 0.000 0.455 186 G N 0.455 109.150 108.800 -0.175 0.000 2.157 186 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.248 186 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.248 186 G C -0.070 174.665 174.900 -0.274 0.000 0.979 186 G CA 0.302 45.260 45.100 -0.237 0.000 0.650 186 G HN 0.726 nan 8.290 nan 0.000 0.529 187 L N 0.304 121.388 121.223 -0.231 0.000 2.334 187 L HA 0.571 4.910 4.340 -0.002 0.000 0.277 187 L C 0.759 177.398 176.870 -0.386 0.000 1.075 187 L CA -1.500 53.217 54.840 -0.206 0.000 0.804 187 L CB 0.524 42.525 42.059 -0.098 0.000 1.174 187 L HN 0.138 nan 8.230 nan 0.000 0.438 188 Y N 0.741 120.794 120.300 -0.411 0.000 2.425 188 Y HA 0.247 4.796 4.550 -0.002 0.000 0.331 188 Y C 0.776 176.306 175.900 -0.616 0.000 1.157 188 Y CA 0.051 57.755 58.100 -0.660 0.000 1.372 188 Y CB 0.807 38.837 38.460 -0.717 0.000 1.253 188 Y HN 0.521 nan 8.280 nan 0.000 0.536 189 S N 3.528 119.173 115.700 -0.092 0.000 2.536 189 S HA 0.828 5.297 4.470 -0.002 0.000 0.298 189 S C -1.323 173.388 174.600 0.185 0.000 1.083 189 S CA -0.646 57.603 58.200 0.082 0.000 0.995 189 S CB 0.913 64.152 63.200 0.064 0.000 1.058 189 S HN 0.592 nan 8.310 nan 0.000 0.488 190 L N 1.483 122.851 121.223 0.241 0.000 2.720 190 L HA 0.935 5.274 4.340 -0.002 0.000 0.261 190 L C -1.147 175.843 176.870 0.200 0.000 1.046 190 L CA -0.535 54.438 54.840 0.221 0.000 0.886 190 L CB 1.455 43.665 42.059 0.251 0.000 1.493 190 L HN 0.610 nan 8.230 nan 0.000 0.407 191 S N 0.030 115.870 115.700 0.232 0.000 2.536 191 S HA 0.866 5.334 4.470 -0.002 0.000 0.287 191 S C -0.677 174.133 174.600 0.351 0.000 1.101 191 S CA -0.506 57.857 58.200 0.273 0.000 0.950 191 S CB 1.514 64.856 63.200 0.237 0.000 1.056 191 S HN 0.926 nan 8.310 nan 0.000 0.481 192 S N 1.228 117.121 115.700 0.322 0.000 2.473 192 S HA 0.796 5.265 4.470 -0.002 0.000 0.307 192 S C -0.393 174.493 174.600 0.476 0.000 1.094 192 S CA -0.511 57.924 58.200 0.392 0.000 1.070 192 S CB 0.858 64.297 63.200 0.398 0.000 1.019 192 S HN 1.323 nan 8.310 nan 0.000 0.480 193 V N 1.982 122.101 119.914 0.342 0.000 3.074 193 V HA 0.991 5.110 4.120 -0.002 0.000 0.314 193 V C -0.728 175.268 176.094 -0.162 0.000 1.117 193 V CA -0.722 61.668 62.300 0.149 0.000 1.014 193 V CB 1.646 33.588 31.823 0.199 0.000 1.057 193 V HN 0.602 nan 8.190 nan 0.000 0.438 194 V N 1.518 121.215 119.914 -0.362 0.000 2.932 194 V HA 0.791 4.910 4.120 -0.002 0.000 0.307 194 V C -0.131 175.756 176.094 -0.345 0.000 1.147 194 V CA 0.514 62.510 62.300 -0.508 0.000 0.951 194 V CB 2.707 33.939 31.823 -0.984 0.000 1.031 194 V HN 1.459 nan 8.190 nan 0.000 0.426 195 T N 3.068 117.470 114.554 -0.254 0.000 2.925 195 T HA 0.882 5.231 4.350 -0.002 0.000 0.285 195 T C -0.500 174.080 174.700 -0.200 0.000 1.021 195 T CA -0.292 61.698 62.100 -0.184 0.000 1.042 195 T CB 1.615 70.434 68.868 -0.082 0.000 1.037 195 T HN 1.733 nan 8.240 nan 0.000 0.481 196 V N -1.861 117.956 119.914 -0.160 0.000 3.147 196 V HA 0.742 4.861 4.120 -0.002 0.000 0.299 196 V C -3.359 172.699 176.094 -0.060 0.000 1.302 196 V CA -2.903 59.321 62.300 -0.126 0.000 1.015 196 V CB 1.650 33.358 31.823 -0.192 0.000 1.086 196 V HN 0.743 nan 8.190 nan 0.000 0.437 197 P HA 0.221 nan 4.420 nan 0.000 0.266 197 P C 0.891 178.199 177.300 0.013 0.000 1.215 197 P CA 0.490 63.590 63.100 0.000 0.000 0.763 197 P CB 1.236 32.944 31.700 0.013 0.000 0.806 198 S N 2.962 118.665 115.700 0.006 0.000 2.383 198 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 198 S C 1.867 176.482 174.600 0.025 0.000 1.030 198 S CA 1.726 59.935 58.200 0.014 0.000 1.002 198 S CB -0.632 62.572 63.200 0.006 0.000 0.829 198 S HN 0.642 nan 8.310 nan 0.000 0.467 199 S N 1.815 117.528 115.700 0.022 0.000 2.296 199 S HA -0.267 4.201 4.470 -0.002 0.000 0.442 199 S C 1.021 175.642 174.600 0.034 0.000 0.989 199 S CA 2.185 60.400 58.200 0.024 0.000 2.572 199 S CB -1.897 61.315 63.200 0.019 0.000 1.879 199 S HN 1.377 nan 8.310 nan 0.000 0.479 200 S N 0.613 116.338 115.700 0.042 0.000 2.734 200 S HA 0.011 4.480 4.470 -0.002 0.000 0.330 200 S C 0.487 175.140 174.600 0.088 0.000 1.230 200 S CA 0.897 59.139 58.200 0.070 0.000 1.009 200 S CB 0.045 63.310 63.200 0.108 0.000 0.685 200 S HN 1.903 nan 8.310 nan 0.000 0.468 201 L N 1.696 122.983 121.223 0.107 0.000 1.518 201 L HA 0.007 4.346 4.340 -0.002 0.000 0.500 201 L C 1.490 178.412 176.870 0.086 0.000 0.760 201 L CA 1.743 56.670 54.840 0.145 0.000 2.584 201 L CB -1.530 40.594 42.059 0.107 0.000 1.066 201 L HN 0.952 nan 8.230 nan 0.000 0.594 202 G N -1.475 107.355 108.800 0.050 0.000 2.598 202 G HA2 0.226 4.185 3.960 -0.002 0.000 0.215 202 G HA3 0.226 4.185 3.960 -0.002 0.000 0.215 202 G C 0.985 175.894 174.900 0.016 0.000 1.131 202 G CA 1.639 46.758 45.100 0.031 0.000 0.785 202 G HN 0.422 nan 8.290 nan 0.000 0.539 203 T N -2.538 112.016 114.554 0.000 0.000 3.384 203 T HA 0.038 4.387 4.350 -0.002 0.000 0.269 203 T C 0.005 174.668 174.700 -0.062 0.000 0.852 203 T CA -0.280 61.808 62.100 -0.020 0.000 0.813 203 T CB 0.147 69.013 68.868 -0.004 0.000 1.220 203 T HN 0.265 nan 8.240 nan 0.000 0.742 204 Q N 2.381 122.123 119.800 -0.097 0.000 2.333 204 Q HA 0.581 4.920 4.340 -0.002 0.000 0.265 204 Q C -0.756 174.965 176.000 -0.465 0.000 0.989 204 Q CA -0.015 55.629 55.803 -0.264 0.000 0.842 204 Q CB 1.392 29.972 28.738 -0.263 0.000 1.262 204 Q HN 0.035 nan 8.270 nan 0.000 0.451 205 T N 4.602 118.919 114.554 -0.396 0.000 2.888 205 T HA 0.181 4.529 4.350 -0.002 0.000 0.301 205 T C -0.984 173.382 174.700 -0.558 0.000 1.001 205 T CA 0.579 62.472 62.100 -0.344 0.000 1.147 205 T CB -0.005 68.780 68.868 -0.139 0.000 0.931 205 T HN 0.400 nan 8.240 nan 0.000 0.541 206 Y N 3.453 123.821 120.300 0.113 0.000 2.338 206 Y HA 0.562 5.111 4.550 -0.002 0.000 0.328 206 Y C 0.211 176.263 175.900 0.254 0.000 0.965 206 Y CA -0.897 57.331 58.100 0.213 0.000 1.208 206 Y CB 0.954 39.545 38.460 0.218 0.000 1.132 206 Y HN 0.440 nan 8.280 nan 0.000 0.469 207 I N 4.102 124.896 120.570 0.373 0.000 2.447 207 I HA 0.308 4.476 4.170 -0.002 0.000 0.287 207 I C -0.574 175.499 176.117 -0.073 0.000 1.023 207 I CA -0.911 60.471 61.300 0.137 0.000 1.083 207 I CB 1.305 39.338 38.000 0.056 0.000 1.245 207 I HN 0.672 nan 8.210 nan 0.000 0.434 208 c N 3.281 121.623 118.600 -0.430 0.000 2.347 208 c HA 0.534 5.102 4.570 -0.002 0.000 0.353 208 c C -0.044 173.778 174.090 -0.445 0.000 1.273 208 c CA -0.829 54.956 56.329 -0.906 0.000 1.861 208 c CB -1.008 40.708 42.510 -1.324 0.000 2.420 208 c HN 0.792 nan 8.230 nan 0.000 0.542 209 N N 2.472 120.952 118.700 -0.367 0.000 2.457 209 N HA 0.511 5.250 4.740 -0.002 0.000 0.250 209 N C -0.961 174.430 175.510 -0.199 0.000 0.982 209 N CA -0.523 52.400 53.050 -0.211 0.000 0.941 209 N CB 1.521 39.930 38.487 -0.129 0.000 1.120 209 N HN 0.620 nan 8.380 nan 0.000 0.505 210 V N 2.241 122.053 119.914 -0.170 0.000 2.328 210 V HA 0.317 4.435 4.120 -0.002 0.000 0.278 210 V C -0.218 175.811 176.094 -0.107 0.000 1.021 210 V CA -0.735 61.474 62.300 -0.152 0.000 0.838 210 V CB 0.792 32.515 31.823 -0.167 0.000 0.999 210 V HN 0.673 nan 8.190 nan 0.000 0.447 211 N N 2.968 121.611 118.700 -0.096 0.000 2.392 211 N HA 0.322 5.061 4.740 -0.002 0.000 0.283 211 N C -0.921 174.570 175.510 -0.032 0.000 1.003 211 N CA -0.384 52.629 53.050 -0.063 0.000 0.892 211 N CB 1.121 39.572 38.487 -0.060 0.000 1.193 211 N HN 0.839 nan 8.380 nan 0.000 0.487 212 H N 3.530 122.516 119.070 -0.140 0.000 2.716 212 H HA 0.215 4.770 4.556 -0.002 0.000 0.260 212 H C 0.160 175.437 175.328 -0.085 0.000 1.280 212 H CA -0.267 55.687 56.048 -0.156 0.000 1.506 212 H CB 0.755 30.393 29.762 -0.207 0.000 1.514 212 H HN 0.532 nan 8.280 nan 0.000 0.502 213 K N 2.429 122.675 120.400 -0.256 0.000 2.097 213 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 213 K C -1.038 175.426 176.600 -0.228 0.000 1.049 213 K CA 1.116 57.282 56.287 -0.201 0.000 0.933 213 K CB -0.339 32.093 32.500 -0.112 0.000 0.717 213 K HN 0.462 nan 8.250 nan 0.000 0.442 214 P HA -0.080 nan 4.420 nan 0.000 0.225 214 P C 1.029 178.285 177.300 -0.073 0.000 1.156 214 P CA 1.039 64.056 63.100 -0.138 0.000 0.787 214 P CB 0.191 31.813 31.700 -0.130 0.000 0.802 215 S N -1.392 114.098 115.700 -0.349 0.000 2.593 215 S HA -0.024 4.445 4.470 -0.002 0.000 0.217 215 S C 1.008 175.577 174.600 -0.052 0.000 0.966 215 S CA -0.244 57.901 58.200 -0.092 0.000 0.914 215 S CB -1.258 61.970 63.200 0.046 0.000 0.776 215 S HN 0.133 nan 8.310 nan 0.000 0.523 216 N N 1.096 119.738 118.700 -0.096 0.000 2.688 216 N HA -0.139 4.600 4.740 -0.002 0.000 0.258 216 N C -1.436 174.055 175.510 -0.032 0.000 1.016 216 N CA 1.089 54.105 53.050 -0.057 0.000 0.747 216 N CB -1.168 37.301 38.487 -0.030 0.000 0.895 216 N HN 0.492 nan 8.380 nan 0.000 0.543 217 T N 2.135 116.666 114.554 -0.038 0.000 2.815 217 T HA 0.371 4.720 4.350 -0.002 0.000 0.289 217 T C -0.185 174.508 174.700 -0.012 0.000 1.000 217 T CA -0.474 61.628 62.100 0.004 0.000 0.958 217 T CB 1.739 70.654 68.868 0.078 0.000 0.944 217 T HN 0.169 nan 8.240 nan 0.000 0.442 218 K N 2.362 122.747 120.400 -0.024 0.000 2.376 218 K HA 0.722 5.041 4.320 -0.002 0.000 0.257 218 K C -1.187 175.383 176.600 -0.050 0.000 0.939 218 K CA -0.575 55.687 56.287 -0.041 0.000 0.809 218 K CB 1.724 34.199 32.500 -0.041 0.000 1.121 218 K HN 0.328 nan 8.250 nan 0.000 0.425 219 V N 2.572 122.444 119.914 -0.070 0.000 2.656 219 V HA 0.369 4.488 4.120 -0.002 0.000 0.307 219 V C -1.024 175.013 176.094 -0.096 0.000 1.051 219 V CA -0.942 61.308 62.300 -0.082 0.000 0.893 219 V CB 2.067 33.830 31.823 -0.102 0.000 0.999 219 V HN 0.707 nan 8.190 nan 0.000 0.426 220 D N 3.182 123.533 120.400 -0.082 0.000 2.425 220 D HA 0.483 5.122 4.640 -0.002 0.000 0.240 220 D C -0.572 175.682 176.300 -0.076 0.000 1.080 220 D CA -0.504 53.446 54.000 -0.083 0.000 0.836 220 D CB 2.162 42.928 40.800 -0.058 0.000 1.125 220 D HN 0.383 nan 8.370 nan 0.000 0.525 221 K N 2.007 122.349 120.400 -0.097 0.000 2.450 221 K HA 0.231 4.550 4.320 -0.002 0.000 0.257 221 K C -0.534 176.054 176.600 -0.019 0.000 0.953 221 K CA -0.654 55.595 56.287 -0.064 0.000 0.844 221 K CB 1.031 33.483 32.500 -0.081 0.000 1.103 221 K HN 0.046 nan 8.250 nan 0.000 0.429 222 K N 3.231 123.645 120.400 0.024 0.000 2.322 222 K HA 0.300 4.619 4.320 -0.002 0.000 0.283 222 K C -0.975 175.689 176.600 0.107 0.000 1.042 222 K CA -0.451 55.882 56.287 0.076 0.000 0.958 222 K CB 0.740 33.274 32.500 0.055 0.000 0.984 222 K HN 0.385 nan 8.250 nan 0.000 0.473 223 V N 4.465 124.485 119.914 0.176 0.000 2.588 223 V HA 0.369 4.487 4.120 -0.002 0.000 0.304 223 V C -0.459 175.752 176.094 0.194 0.000 1.042 223 V CA -0.680 61.736 62.300 0.193 0.000 0.877 223 V CB 1.581 33.571 31.823 0.278 0.000 0.996 223 V HN 0.995 nan 8.190 nan 0.000 0.425 224 E N 0.000 120.286 120.200 0.143 0.000 2.725 224 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 224 E CA 0.000 56.477 56.400 0.128 0.000 0.976 224 E CB 0.000 29.762 29.700 0.103 0.000 0.812 224 E HN 0.000 nan 8.360 nan 0.000 0.440