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 1nj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAX LTTSPGETVT LTcRSSITSD NYANWVQEKP DHLFSGLIGV DATA SEQUENCE NNARPPGVPA RFSGSLTGDK AVLTITGAQT EDEAIYFcAL WYSNHWVFGG DATA SEQUENCE GTKLTVLGQP KSSPSVTLFP PSSEELETNK ATLVcTITDF YPGVVTVDWK DATA SEQUENCE VDGTPVTQGM ETTQPSKQSN NKYMASSYLT LTAREWERHS SYScQVTHEG DATA SEQUENCE HTVEKSLSRA 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 0.000 175.884 176.000 -0.193 0.000 1.003 1 Q CA 0.000 55.691 55.803 -0.187 0.000 1.022 1 Q CB 0.000 28.677 28.738 -0.101 0.000 1.108 2 A N 1.064 123.682 122.820 -0.338 0.000 2.250 2 A HA 0.563 4.882 4.320 -0.002 0.000 0.283 2 A C -0.166 177.317 177.584 -0.168 0.000 1.206 2 A CA -0.131 51.701 52.037 -0.342 0.000 0.840 2 A CB 0.430 19.040 19.000 -0.652 0.000 1.220 2 A HN 0.160 nan 8.150 nan 0.000 0.505 3 V N 1.035 120.883 119.914 -0.111 0.000 2.304 3 V HA 0.254 4.373 4.120 -0.002 0.000 0.269 3 V C -0.252 175.863 176.094 0.035 0.000 1.036 3 V CA -0.441 61.850 62.300 -0.015 0.000 0.840 3 V CB 0.596 32.415 31.823 -0.006 0.000 1.036 3 V HN 0.478 nan 8.190 nan 0.000 0.466 4 V N 4.866 124.838 119.914 0.097 0.000 2.389 4 V HA 0.201 4.320 4.120 -0.002 0.000 0.264 4 V C 0.704 176.871 176.094 0.123 0.000 1.049 4 V CA 0.143 62.527 62.300 0.140 0.000 0.932 4 V CB 1.192 33.127 31.823 0.187 0.000 1.011 4 V HN 0.932 nan 8.190 nan 0.000 0.475 5 T N 6.844 121.462 114.554 0.107 0.000 2.733 5 T HA 0.466 4.815 4.350 -0.002 0.000 0.294 5 T C -0.197 174.577 174.700 0.123 0.000 0.956 5 T CA -0.424 61.739 62.100 0.104 0.000 0.987 5 T CB 0.689 69.604 68.868 0.079 0.000 0.920 5 T HN 0.697 nan 8.240 nan 0.000 0.470 6 Q N 1.646 121.527 119.800 0.135 0.000 2.416 6 Q HA 0.364 4.703 4.340 -0.002 0.000 0.279 6 Q C -0.483 175.588 176.000 0.118 0.000 1.101 6 Q CA -1.265 54.632 55.803 0.156 0.000 0.830 6 Q CB 1.770 30.626 28.738 0.197 0.000 1.402 6 Q HN 0.534 nan 8.270 nan 0.000 0.445 7 E N 0.936 121.203 120.200 0.112 0.000 2.376 7 E HA -0.028 4.321 4.350 -0.002 0.000 0.266 7 E C 0.341 176.980 176.600 0.066 0.000 1.009 7 E CA 0.127 56.572 56.400 0.076 0.000 0.902 7 E CB 1.259 30.996 29.700 0.063 0.000 0.972 7 E HN 0.589 nan 8.360 nan 0.000 0.439 8 S N 1.898 117.629 115.700 0.051 0.000 2.351 8 S HA -0.084 4.385 4.470 -0.002 0.000 0.220 8 S C 0.645 175.263 174.600 0.029 0.000 1.035 8 S CA 1.458 59.683 58.200 0.042 0.000 1.031 8 S CB 0.178 63.399 63.200 0.034 0.000 0.928 8 S HN 0.687 nan 8.310 nan 0.000 0.433 12 T N 0.021 114.577 114.554 0.003 0.000 2.893 12 T HA 0.716 5.065 4.350 -0.002 0.000 0.293 12 T C -0.699 174.007 174.700 0.009 0.000 1.027 12 T CA -0.459 61.646 62.100 0.009 0.000 0.988 12 T CB 2.473 71.341 68.868 -0.001 0.000 1.043 12 T HN 0.642 nan 8.240 nan 0.000 0.461 13 T N 0.797 115.364 114.554 0.021 0.000 2.681 13 T HA 0.736 5.085 4.350 -0.002 0.000 0.296 13 T C -1.283 173.436 174.700 0.031 0.000 1.157 13 T CA -0.479 61.629 62.100 0.013 0.000 1.025 13 T CB 1.470 70.333 68.868 -0.008 0.000 1.441 13 T HN 0.609 nan 8.240 nan 0.000 0.504 14 S N 1.381 117.093 115.700 0.019 0.000 2.632 14 S HA 0.705 5.174 4.470 -0.002 0.000 0.289 14 S C -2.891 171.713 174.600 0.007 0.000 1.115 14 S CA -1.290 56.926 58.200 0.027 0.000 0.889 14 S CB 1.599 64.815 63.200 0.026 0.000 1.116 14 S HN 0.522 nan 8.310 nan 0.000 0.486 15 P HA 0.213 nan 4.420 nan 0.000 0.265 15 P C 1.075 178.364 177.300 -0.020 0.000 1.187 15 P CA 1.418 64.514 63.100 -0.007 0.000 0.766 15 P CB 0.121 31.820 31.700 -0.001 0.000 0.820 16 G N 1.313 110.092 108.800 -0.036 0.000 2.458 16 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.237 16 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.237 16 G C 0.369 175.239 174.900 -0.050 0.000 1.113 16 G CA -0.180 44.896 45.100 -0.041 0.000 0.655 16 G HN 0.567 nan 8.290 nan 0.000 0.513 17 E N 1.267 121.441 120.200 -0.043 0.000 2.436 17 E HA 0.337 4.686 4.350 -0.002 0.000 0.262 17 E C -0.177 176.379 176.600 -0.073 0.000 1.063 17 E CA 0.810 57.182 56.400 -0.047 0.000 0.944 17 E CB 0.392 30.072 29.700 -0.032 0.000 0.950 17 E HN 0.224 nan 8.360 nan 0.000 0.444 18 T N 1.526 116.037 114.554 -0.072 0.000 2.794 18 T HA 0.363 4.712 4.350 -0.002 0.000 0.280 18 T C -0.759 173.886 174.700 -0.091 0.000 0.987 18 T CA -0.529 61.515 62.100 -0.093 0.000 0.993 18 T CB 1.196 70.017 68.868 -0.079 0.000 0.939 18 T HN 0.255 nan 8.240 nan 0.000 0.449 19 V N 3.382 123.223 119.914 -0.123 0.000 2.769 19 V HA 0.844 4.963 4.120 -0.002 0.000 0.312 19 V C -0.863 175.150 176.094 -0.134 0.000 1.061 19 V CA -0.278 61.952 62.300 -0.117 0.000 0.931 19 V CB 2.440 34.186 31.823 -0.128 0.000 1.010 19 V HN 0.862 nan 8.190 nan 0.000 0.433 20 T N 7.423 121.914 114.554 -0.105 0.000 2.906 20 T HA 0.634 4.983 4.350 -0.002 0.000 0.302 20 T C -0.952 173.697 174.700 -0.084 0.000 1.002 20 T CA -0.165 61.874 62.100 -0.102 0.000 0.988 20 T CB 0.892 69.725 68.868 -0.060 0.000 0.972 20 T HN 0.568 nan 8.240 nan 0.000 0.447 21 L N 3.608 124.752 121.223 -0.131 0.000 2.309 21 L HA 0.705 5.044 4.340 -0.002 0.000 0.282 21 L C 0.992 177.886 176.870 0.039 0.000 1.036 21 L CA -0.558 54.241 54.840 -0.068 0.000 0.806 21 L CB 1.437 43.397 42.059 -0.165 0.000 1.220 21 L HN 0.692 nan 8.230 nan 0.000 0.429 22 T N -1.764 112.877 114.554 0.145 0.000 2.950 22 T HA 0.627 4.976 4.350 -0.002 0.000 0.288 22 T C -0.632 174.260 174.700 0.320 0.000 1.035 22 T CA -0.792 61.438 62.100 0.217 0.000 1.028 22 T CB 1.736 70.685 68.868 0.134 0.000 1.109 22 T HN 0.652 nan 8.240 nan 0.000 0.514 23 c N 3.658 122.435 118.600 0.294 0.000 2.660 23 c HA 0.703 5.272 4.570 -0.002 0.000 0.336 23 c C -0.265 173.912 174.090 0.145 0.000 1.058 23 c CA -0.690 55.764 56.329 0.209 0.000 1.368 23 c CB -0.457 42.126 42.510 0.121 0.000 1.884 23 c HN 1.148 nan 8.230 nan 0.000 0.454 24 R N 4.094 124.667 120.500 0.123 0.000 2.637 24 R HA 0.690 5.029 4.340 -0.002 0.000 0.291 24 R C -0.692 175.669 176.300 0.101 0.000 0.963 24 R CA -0.051 56.112 56.100 0.104 0.000 0.901 24 R CB 1.814 32.166 30.300 0.086 0.000 1.160 24 R HN 0.606 nan 8.270 nan 0.000 0.457 25 S N 0.959 116.724 115.700 0.108 0.000 2.586 25 S HA 0.093 4.562 4.470 -0.002 0.000 0.274 25 S C 0.641 175.268 174.600 0.046 0.000 1.281 25 S CA -0.467 57.803 58.200 0.116 0.000 1.035 25 S CB 0.842 64.163 63.200 0.201 0.000 0.962 25 S HN 0.689 nan 8.310 nan 0.000 0.512 26 S N 4.408 120.100 115.700 -0.014 0.000 2.840 26 S HA 0.323 4.792 4.470 -0.002 0.000 0.235 26 S C 0.206 174.772 174.600 -0.056 0.000 0.968 26 S CA -0.488 57.689 58.200 -0.040 0.000 1.026 26 S CB -0.906 62.253 63.200 -0.069 0.000 0.788 26 S HN 0.695 nan 8.310 nan 0.000 0.487 27 I N 1.179 121.779 120.570 0.051 0.000 2.702 27 I HA 0.315 4.484 4.170 -0.002 0.000 0.287 27 I C -1.035 175.089 176.117 0.012 0.000 1.342 27 I CA -0.192 61.130 61.300 0.036 0.000 1.063 27 I CB 1.520 39.549 38.000 0.049 0.000 1.331 27 I HN 0.325 nan 8.210 nan 0.000 0.427 28 T N 1.935 116.475 114.554 -0.023 0.000 2.919 28 T HA 0.378 4.727 4.350 -0.002 0.000 0.282 28 T C 1.340 175.998 174.700 -0.071 0.000 1.020 28 T CA 0.065 62.145 62.100 -0.033 0.000 0.994 28 T CB 1.382 70.226 68.868 -0.040 0.000 1.180 28 T HN 0.664 nan 8.240 nan 0.000 0.566 29 S N 0.189 115.859 115.700 -0.050 0.000 2.423 29 S HA -0.189 4.280 4.470 -0.002 0.000 0.238 29 S C 1.162 175.637 174.600 -0.208 0.000 1.028 29 S CA 1.414 59.585 58.200 -0.049 0.000 1.000 29 S CB -0.836 62.363 63.200 -0.001 0.000 0.797 29 S HN 0.761 nan 8.310 nan 0.000 0.487 30 D N 1.430 121.669 120.400 -0.268 0.000 2.378 30 D HA 0.048 4.687 4.640 -0.002 0.000 0.227 30 D C 0.946 176.816 176.300 -0.717 0.000 1.012 30 D CA 0.472 54.186 54.000 -0.477 0.000 0.905 30 D CB -0.387 40.273 40.800 -0.232 0.000 0.895 30 D HN 0.605 nan 8.370 nan 0.000 0.532 31 N N -0.440 117.953 118.700 -0.512 0.000 2.299 31 N HA -0.010 4.729 4.740 -0.002 0.000 0.187 31 N C -0.344 175.026 175.510 -0.233 0.000 1.099 31 N CA -0.199 52.608 53.050 -0.406 0.000 0.867 31 N CB 0.151 38.495 38.487 -0.237 0.000 0.974 31 N HN 0.114 nan 8.380 nan 0.000 0.477 32 Y N -0.244 120.060 120.300 0.007 0.000 3.086 32 Y HA -0.330 4.219 4.550 -0.002 0.000 0.214 32 Y C 0.590 176.601 175.900 0.186 0.000 1.174 32 Y CA -0.484 57.677 58.100 0.101 0.000 1.167 32 Y CB -2.318 36.219 38.460 0.128 0.000 1.285 32 Y HN 0.066 nan 8.280 nan 0.000 0.562 33 A N 1.738 124.656 122.820 0.164 0.000 2.587 33 A HA 0.248 4.567 4.320 -0.002 0.000 0.235 33 A C 0.554 178.145 177.584 0.012 0.000 1.044 33 A CA 1.009 53.069 52.037 0.040 0.000 0.754 33 A CB 0.010 19.020 19.000 0.015 0.000 0.968 33 A HN 0.769 nan 8.150 nan 0.000 0.509 34 N N 0.610 119.185 118.700 -0.208 0.000 2.708 34 N HA 0.673 5.412 4.740 -0.002 0.000 0.257 34 N C -1.641 173.645 175.510 -0.373 0.000 1.373 34 N CA -0.883 52.070 53.050 -0.162 0.000 0.843 34 N CB 0.950 39.363 38.487 -0.123 0.000 1.503 34 N HN 0.580 nan 8.380 nan 0.000 0.504 35 W N 1.361 122.686 121.300 0.042 0.000 2.883 35 W HA 0.639 5.298 4.660 -0.002 0.000 0.335 35 W C -0.795 175.791 176.519 0.112 0.000 1.083 35 W CA -0.675 56.731 57.345 0.102 0.000 1.233 35 W CB 1.808 31.338 29.460 0.116 0.000 1.412 35 W HN 0.463 nan 8.180 nan 0.000 0.490 36 V N -0.142 120.036 119.914 0.441 0.000 3.046 36 V HA 0.643 4.762 4.120 -0.002 0.000 0.316 36 V C -0.800 175.502 176.094 0.348 0.000 1.104 36 V CA -1.366 61.145 62.300 0.352 0.000 1.006 36 V CB 1.724 33.776 31.823 0.382 0.000 1.058 36 V HN 0.612 nan 8.190 nan 0.000 0.440 37 Q N 0.789 120.681 119.800 0.154 0.000 2.340 37 Q HA 0.438 4.777 4.340 -0.002 0.000 0.268 37 Q C -1.090 174.794 176.000 -0.195 0.000 1.031 37 Q CA -0.432 55.294 55.803 -0.130 0.000 0.804 37 Q CB 2.259 30.857 28.738 -0.233 0.000 1.286 37 Q HN 0.962 nan 8.270 nan 0.000 0.448 38 E N 4.144 124.150 120.200 -0.324 0.000 2.101 38 E HA 0.189 4.539 4.350 -0.002 0.000 0.260 38 E C -0.855 175.523 176.600 -0.371 0.000 0.897 38 E CA -0.676 55.389 56.400 -0.559 0.000 0.744 38 E CB 0.606 29.950 29.700 -0.593 0.000 1.140 38 E HN 0.299 nan 8.360 nan 0.000 0.419 39 K N 3.492 123.712 120.400 -0.299 0.000 2.168 39 K HA 0.246 4.565 4.320 -0.002 0.000 0.258 39 K C -2.399 174.127 176.600 -0.124 0.000 1.010 39 K CA -2.599 53.584 56.287 -0.173 0.000 0.929 39 K CB 0.074 32.505 32.500 -0.115 0.000 0.998 39 K HN 0.389 nan 8.250 nan 0.000 0.479 40 P HA -0.079 nan 4.420 nan 0.000 0.242 40 P C -1.222 176.034 177.300 -0.074 0.000 1.116 40 P CA 0.940 64.021 63.100 -0.032 0.000 0.954 40 P CB -0.242 31.458 31.700 -0.001 0.000 0.908 41 D N 1.966 122.302 120.400 -0.106 0.000 2.826 41 D HA -0.100 4.539 4.640 -0.002 0.000 0.200 41 D C -0.540 175.541 176.300 -0.365 0.000 1.010 41 D CA -0.010 53.785 54.000 -0.343 0.000 0.832 41 D CB -1.957 38.685 40.800 -0.263 0.000 0.953 41 D HN 0.539 nan 8.370 nan 0.000 0.432 42 H N -1.014 118.032 119.070 -0.041 0.000 2.496 42 H HA -0.215 4.340 4.556 -0.002 0.000 0.323 42 H C -0.041 175.275 175.328 -0.022 0.000 1.054 42 H CA 0.570 56.606 56.048 -0.020 0.000 1.095 42 H CB -1.305 28.566 29.762 0.182 0.000 1.595 42 H HN 0.488 nan 8.280 nan 0.000 0.388 43 L N 1.745 122.894 121.223 -0.123 0.000 2.277 43 L HA 0.398 4.737 4.340 -0.002 0.000 0.284 43 L C -0.480 176.273 176.870 -0.195 0.000 1.028 43 L CA -0.512 54.287 54.840 -0.067 0.000 0.835 43 L CB 0.108 42.122 42.059 -0.076 0.000 1.215 43 L HN 0.096 nan 8.230 nan 0.000 0.425 44 F N 2.824 122.796 119.950 0.037 0.000 2.443 44 F HA 0.544 5.070 4.527 -0.002 0.000 0.335 44 F C 0.337 176.149 175.800 0.020 0.000 1.104 44 F CA -0.218 57.801 58.000 0.032 0.000 1.013 44 F CB 2.213 41.222 39.000 0.015 0.000 1.136 44 F HN 0.478 nan 8.300 nan 0.000 0.470 45 S N 0.559 116.380 115.700 0.201 0.000 2.552 45 S HA 0.677 5.146 4.470 -0.002 0.000 0.272 45 S C -0.653 174.012 174.600 0.107 0.000 1.150 45 S CA -1.143 57.127 58.200 0.117 0.000 0.849 45 S CB 1.087 64.321 63.200 0.056 0.000 1.113 45 S HN 0.913 nan 8.310 nan 0.000 0.458 46 G N 0.088 108.933 108.800 0.075 0.000 2.406 46 G HA2 0.473 4.432 3.960 -0.002 0.000 0.251 46 G HA3 0.473 4.432 3.960 -0.002 0.000 0.251 46 G C 0.192 175.121 174.900 0.047 0.000 1.271 46 G CA -0.381 44.762 45.100 0.071 0.000 0.859 46 G HN 0.622 nan 8.290 nan 0.000 0.540 47 L N 2.096 123.365 121.223 0.077 0.000 2.356 47 L HA 0.504 4.843 4.340 -0.002 0.000 0.193 47 L C 0.576 177.461 176.870 0.025 0.000 1.087 47 L CA 0.919 55.754 54.840 -0.008 0.000 0.817 47 L CB 0.080 42.159 42.059 0.034 0.000 1.035 47 L HN 0.405 nan 8.230 nan 0.000 0.482 48 I N -1.131 119.528 120.570 0.147 0.000 2.913 48 I HA 0.549 4.718 4.170 -0.002 0.000 0.302 48 I C -0.236 176.009 176.117 0.213 0.000 1.246 48 I CA -0.392 61.014 61.300 0.176 0.000 1.010 48 I CB 1.148 39.285 38.000 0.228 0.000 1.259 48 I HN 0.113 nan 8.210 nan 0.000 0.434 49 G N 1.613 110.505 108.800 0.153 0.000 2.524 49 G HA2 0.559 4.518 3.960 -0.002 0.000 0.310 49 G HA3 0.559 4.518 3.960 -0.002 0.000 0.310 49 G C 0.190 175.174 174.900 0.141 0.000 1.279 49 G CA -0.608 44.565 45.100 0.122 0.000 0.974 49 G HN 0.618 nan 8.290 nan 0.000 0.484 50 V N 0.037 120.042 119.914 0.152 0.000 1.963 50 V HA -0.321 3.798 4.120 -0.002 0.000 0.089 50 V C 1.083 177.275 176.094 0.163 0.000 0.495 50 V CA 1.752 64.150 62.300 0.163 0.000 1.412 50 V CB -2.130 29.777 31.823 0.140 0.000 1.645 50 V HN 1.372 nan 8.190 nan 0.000 0.889 51 N N 0.559 119.385 118.700 0.210 0.000 2.783 51 N HA -0.190 4.549 4.740 -0.002 0.000 0.247 51 N C 0.487 176.096 175.510 0.165 0.000 1.089 51 N CA 1.397 54.595 53.050 0.247 0.000 0.690 51 N CB -0.785 37.855 38.487 0.254 0.000 0.991 51 N HN 1.011 nan 8.380 nan 0.000 0.552 52 N N -2.027 116.758 118.700 0.142 0.000 2.670 52 N HA 0.033 4.772 4.740 -0.002 0.000 0.375 52 N C -0.125 175.440 175.510 0.091 0.000 0.688 52 N CA 0.030 53.140 53.050 0.101 0.000 1.787 52 N CB -0.443 38.094 38.487 0.083 0.000 0.939 52 N HN 0.151 nan 8.380 nan 0.000 1.817 53 A N 2.614 125.483 122.820 0.081 0.000 2.522 53 A HA -0.008 4.311 4.320 -0.002 0.000 0.275 53 A C 0.658 178.283 177.584 0.069 0.000 1.058 53 A CA 0.486 52.562 52.037 0.065 0.000 0.880 53 A CB -0.718 18.315 19.000 0.056 0.000 0.946 53 A HN 0.336 nan 8.150 nan 0.000 0.526 54 R N 2.314 122.850 120.500 0.061 0.000 2.549 54 R HA 0.580 4.919 4.340 -0.002 0.000 0.259 54 R C -2.438 173.889 176.300 0.045 0.000 1.095 54 R CA -1.335 54.800 56.100 0.059 0.000 1.148 54 R CB 0.710 31.048 30.300 0.063 0.000 1.181 54 R HN 0.591 nan 8.270 nan 0.000 0.571 55 P HA 0.299 nan 4.420 nan 0.000 0.306 55 P C -2.538 174.782 177.300 0.033 0.000 1.399 55 P CA -1.885 61.233 63.100 0.030 0.000 0.992 55 P CB 1.598 33.313 31.700 0.025 0.000 1.148 56 P HA 0.024 nan 4.420 nan 0.000 0.301 56 P C 0.640 177.959 177.300 0.032 0.000 1.560 56 P CA 0.555 63.673 63.100 0.031 0.000 0.784 56 P CB -0.592 31.123 31.700 0.024 0.000 1.715 57 G N -0.977 107.845 108.800 0.037 0.000 2.597 57 G HA2 0.070 4.029 3.960 -0.002 0.000 0.196 57 G HA3 0.070 4.029 3.960 -0.002 0.000 0.196 57 G C 0.024 174.958 174.900 0.056 0.000 1.176 57 G CA 0.048 45.172 45.100 0.039 0.000 0.747 57 G HN 0.156 nan 8.290 nan 0.000 0.821 58 V N 3.471 123.419 119.914 0.058 0.000 2.585 58 V HA 0.198 4.317 4.120 -0.002 0.000 0.296 58 V C -1.652 174.550 176.094 0.179 0.000 1.035 58 V CA -0.984 61.372 62.300 0.093 0.000 1.084 58 V CB 1.094 32.940 31.823 0.039 0.000 0.953 58 V HN 0.094 nan 8.190 nan 0.000 0.483 59 P HA 0.058 nan 4.420 nan 0.000 0.269 59 P C 0.586 177.988 177.300 0.170 0.000 1.211 59 P CA 0.134 63.357 63.100 0.205 0.000 0.781 59 P CB 0.565 32.376 31.700 0.184 0.000 0.877 60 A N 2.820 125.687 122.820 0.077 0.000 2.067 60 A HA -0.196 4.123 4.320 -0.002 0.000 0.219 60 A C 1.963 179.553 177.584 0.010 0.000 1.158 60 A CA 1.417 53.482 52.037 0.046 0.000 0.661 60 A CB -0.911 18.101 19.000 0.020 0.000 0.801 60 A HN 0.678 nan 8.150 nan 0.000 0.452 61 R N -1.700 118.768 120.500 -0.053 0.000 2.237 61 R HA 0.020 4.360 4.340 -0.002 0.000 0.219 61 R C -0.398 175.750 176.300 -0.253 0.000 1.080 61 R CA 0.518 56.507 56.100 -0.184 0.000 0.995 61 R CB -0.482 29.638 30.300 -0.301 0.000 0.875 61 R HN 0.346 nan 8.270 nan 0.000 0.462 62 F N 1.475 121.391 119.950 -0.056 0.000 2.424 62 F HA 0.263 4.789 4.527 -0.002 0.000 0.356 62 F C 0.188 175.940 175.800 -0.080 0.000 1.110 62 F CA -0.277 57.668 58.000 -0.091 0.000 1.161 62 F CB 1.677 40.640 39.000 -0.061 0.000 1.115 62 F HN -0.031 nan 8.300 nan 0.000 0.507 63 S N 2.959 118.697 115.700 0.063 0.000 2.619 63 S HA 0.724 5.193 4.470 -0.002 0.000 0.280 63 S C -0.420 174.172 174.600 -0.014 0.000 1.150 63 S CA -0.584 57.633 58.200 0.028 0.000 0.978 63 S CB 1.055 64.259 63.200 0.007 0.000 1.041 63 S HN 0.833 nan 8.310 nan 0.000 0.485 64 G N 1.672 110.491 108.800 0.033 0.000 2.410 64 G HA2 0.711 4.670 3.960 -0.002 0.000 0.330 64 G HA3 0.711 4.670 3.960 -0.002 0.000 0.330 64 G C -0.524 174.438 174.900 0.104 0.000 1.142 64 G CA -0.353 44.792 45.100 0.074 0.000 0.902 64 G HN 1.050 nan 8.290 nan 0.000 0.491 65 S N -0.391 115.389 115.700 0.133 0.000 2.661 65 S HA 0.580 5.049 4.470 -0.002 0.000 0.268 65 S C -1.711 172.967 174.600 0.130 0.000 1.162 65 S CA -0.755 57.510 58.200 0.109 0.000 0.817 65 S CB 0.899 64.139 63.200 0.067 0.000 1.141 65 S HN 0.578 nan 8.310 nan 0.000 0.477 66 L N 2.870 124.152 121.223 0.098 0.000 2.417 66 L HA 0.413 4.752 4.340 -0.002 0.000 0.259 66 L C 0.311 177.224 176.870 0.071 0.000 1.023 66 L CA -0.480 54.417 54.840 0.095 0.000 0.901 66 L CB 1.348 43.456 42.059 0.082 0.000 1.227 66 L HN 0.802 nan 8.230 nan 0.000 0.454 67 T N -0.482 114.115 114.554 0.072 0.000 3.004 67 T HA 0.079 4.428 4.350 -0.002 0.000 0.243 67 T C 1.500 176.229 174.700 0.048 0.000 1.020 67 T CA 0.849 62.981 62.100 0.053 0.000 1.145 67 T CB 0.553 69.448 68.868 0.045 0.000 0.876 67 T HN 0.658 nan 8.240 nan 0.000 0.449 68 G N 1.644 110.477 108.800 0.055 0.000 2.558 68 G HA2 0.147 4.106 3.960 -0.002 0.000 0.218 68 G HA3 0.147 4.106 3.960 -0.002 0.000 0.218 68 G C -0.305 174.623 174.900 0.046 0.000 1.567 68 G CA 0.356 45.484 45.100 0.046 0.000 0.950 68 G HN 0.440 nan 8.290 nan 0.000 0.517 69 D N -0.588 119.843 120.400 0.052 0.000 2.914 69 D HA 0.246 4.885 4.640 -0.002 0.000 0.349 69 D C -0.385 175.954 176.300 0.065 0.000 1.540 69 D CA -0.287 53.743 54.000 0.050 0.000 0.778 69 D CB 0.658 41.483 40.800 0.042 0.000 1.213 69 D HN 0.489 nan 8.370 nan 0.000 0.451 70 K N -1.160 119.286 120.400 0.078 0.000 2.579 70 K HA 0.826 5.146 4.320 -0.002 0.000 0.284 70 K C -1.304 175.373 176.600 0.127 0.000 0.990 70 K CA -1.228 55.120 56.287 0.101 0.000 0.880 70 K CB 1.436 33.999 32.500 0.106 0.000 1.488 70 K HN -0.078 nan 8.250 nan 0.000 0.425 71 A N 1.036 123.956 122.820 0.166 0.000 2.316 71 A HA 0.596 4.915 4.320 -0.002 0.000 0.284 71 A C -0.556 177.231 177.584 0.338 0.000 1.115 71 A CA -0.605 51.581 52.037 0.248 0.000 0.812 71 A CB 0.766 19.918 19.000 0.254 0.000 1.064 71 A HN 0.379 nan 8.150 nan 0.000 0.489 72 V N 2.415 122.514 119.914 0.307 0.000 2.588 72 V HA 0.415 4.534 4.120 -0.002 0.000 0.304 72 V C -0.932 175.184 176.094 0.037 0.000 1.042 72 V CA -0.477 61.933 62.300 0.184 0.000 0.877 72 V CB 1.528 33.402 31.823 0.085 0.000 0.996 72 V HN 0.809 nan 8.190 nan 0.000 0.425 73 L N 5.015 126.093 121.223 -0.242 0.000 2.294 73 L HA 0.698 5.037 4.340 -0.002 0.000 0.283 73 L C 0.136 176.803 176.870 -0.338 0.000 1.015 73 L CA 0.506 55.006 54.840 -0.566 0.000 0.831 73 L CB 1.441 42.692 42.059 -1.347 0.000 1.217 73 L HN 0.771 nan 8.230 nan 0.000 0.420 74 T N 6.017 120.441 114.554 -0.217 0.000 2.829 74 T HA 0.586 4.935 4.350 -0.002 0.000 0.282 74 T C 0.136 174.710 174.700 -0.209 0.000 0.990 74 T CA -0.095 61.900 62.100 -0.175 0.000 1.028 74 T CB 1.037 69.840 68.868 -0.109 0.000 0.951 74 T HN 0.447 nan 8.240 nan 0.000 0.460 75 I N 2.916 123.331 120.570 -0.259 0.000 2.555 75 I HA 0.186 4.355 4.170 -0.002 0.000 0.275 75 I C 0.116 176.058 176.117 -0.293 0.000 1.082 75 I CA -0.620 60.446 61.300 -0.389 0.000 1.167 75 I CB 0.898 38.605 38.000 -0.487 0.000 1.312 75 I HN 0.552 nan 8.210 nan 0.000 0.493 76 T N 3.937 118.346 114.554 -0.242 0.000 2.737 76 T HA 0.369 4.719 4.350 -0.002 0.000 0.296 76 T C 0.943 175.538 174.700 -0.175 0.000 0.922 76 T CA 0.169 62.168 62.100 -0.168 0.000 1.079 76 T CB 0.834 69.630 68.868 -0.120 0.000 0.892 76 T HN 0.971 nan 8.240 nan 0.000 0.514 77 G N 2.823 111.537 108.800 -0.143 0.000 2.248 77 G HA2 0.011 3.970 3.960 -0.002 0.000 0.252 77 G HA3 0.011 3.970 3.960 -0.002 0.000 0.252 77 G C 0.241 175.049 174.900 -0.152 0.000 1.085 77 G CA -0.470 44.556 45.100 -0.122 0.000 0.845 77 G HN 1.184 nan 8.290 nan 0.000 0.494 78 A N -0.188 122.533 122.820 -0.165 0.000 2.584 78 A HA 0.465 4.784 4.320 -0.002 0.000 0.239 78 A C 0.826 178.356 177.584 -0.090 0.000 1.043 78 A CA 0.779 52.716 52.037 -0.167 0.000 0.756 78 A CB 0.333 19.258 19.000 -0.125 0.000 0.963 78 A HN 0.539 nan 8.150 nan 0.000 0.511 79 Q N 0.573 120.331 119.800 -0.071 0.000 2.169 79 Q HA 0.388 4.727 4.340 -0.002 0.000 0.234 79 Q C 1.668 177.691 176.000 0.037 0.000 0.980 79 Q CA 0.382 56.179 55.803 -0.011 0.000 0.941 79 Q CB 0.713 29.454 28.738 0.004 0.000 1.199 79 Q HN 0.884 nan 8.270 nan 0.000 0.496 80 T N -2.176 112.405 114.554 0.045 0.000 2.951 80 T HA -0.108 4.242 4.350 -0.002 0.000 0.268 80 T C 1.024 175.777 174.700 0.088 0.000 1.073 80 T CA 1.181 63.321 62.100 0.067 0.000 1.134 80 T CB 0.068 68.966 68.868 0.050 0.000 0.884 80 T HN 0.617 nan 8.240 nan 0.000 0.479 81 E N 1.522 121.775 120.200 0.089 0.000 2.502 81 E HA -0.039 4.311 4.350 -0.002 0.000 0.194 81 E C 0.196 176.893 176.600 0.162 0.000 1.062 81 E CA 0.398 56.859 56.400 0.103 0.000 0.867 81 E CB -0.317 29.436 29.700 0.088 0.000 0.888 81 E HN 0.403 nan 8.360 nan 0.000 0.510 82 D N 1.402 121.924 120.400 0.204 0.000 2.340 82 D HA -0.026 4.613 4.640 -0.002 0.000 0.220 82 D C 0.086 176.590 176.300 0.340 0.000 1.039 82 D CA 0.264 54.485 54.000 0.368 0.000 0.866 82 D CB -0.015 40.951 40.800 0.277 0.000 0.913 82 D HN 0.350 nan 8.370 nan 0.000 0.523 83 E N 0.821 121.136 120.200 0.191 0.000 2.104 83 E HA 0.403 4.752 4.350 -0.002 0.000 0.278 83 E C -0.544 176.089 176.600 0.055 0.000 1.127 83 E CA -0.285 56.200 56.400 0.143 0.000 0.897 83 E CB 0.160 29.937 29.700 0.128 0.000 1.043 83 E HN 0.117 nan 8.360 nan 0.000 0.410 84 A N 3.844 126.653 122.820 -0.019 0.000 2.483 84 A HA 0.522 4.841 4.320 -0.002 0.000 0.306 84 A C -1.760 175.663 177.584 -0.268 0.000 1.137 84 A CA -0.868 51.042 52.037 -0.212 0.000 0.626 84 A CB 0.566 19.318 19.000 -0.413 0.000 1.352 84 A HN 0.398 nan 8.150 nan 0.000 0.508 85 I N 0.938 121.293 120.570 -0.358 0.000 2.355 85 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 85 I C -1.313 174.518 176.117 -0.477 0.000 0.999 85 I CA -0.030 61.065 61.300 -0.342 0.000 1.163 85 I CB 0.768 38.596 38.000 -0.287 0.000 1.316 85 I HN 0.435 nan 8.210 nan 0.000 0.454 86 Y N 6.192 126.381 120.300 -0.185 0.000 2.383 86 Y HA 0.496 5.046 4.550 -0.001 0.000 0.344 86 Y C -0.229 175.687 175.900 0.026 0.000 0.986 86 Y CA -0.192 57.916 58.100 0.013 0.000 1.175 86 Y CB 0.546 39.062 38.460 0.093 0.000 1.152 86 Y HN 0.322 nan 8.280 nan 0.000 0.511 87 F N 2.047 122.298 119.950 0.502 0.000 2.432 87 F HA 0.562 5.088 4.527 -0.002 0.000 0.329 87 F C 0.279 176.228 175.800 0.248 0.000 1.076 87 F CA -0.890 57.358 58.000 0.414 0.000 1.018 87 F CB 1.119 40.371 39.000 0.420 0.000 1.201 87 F HN 0.446 nan 8.300 nan 0.000 0.489 88 c N 1.865 120.547 118.600 0.138 0.000 2.595 88 c HA 0.971 5.540 4.570 -0.002 0.000 0.338 88 c C -0.872 173.010 174.090 -0.347 0.000 1.219 88 c CA -0.317 55.673 56.329 -0.566 0.000 1.811 88 c CB 0.749 42.790 42.510 -0.782 0.000 2.313 88 c HN 0.990 nan 8.230 nan 0.000 0.499 89 A N 3.877 126.404 122.820 -0.489 0.000 2.480 89 A HA 0.685 5.004 4.320 -0.002 0.000 0.289 89 A C -1.539 176.030 177.584 -0.025 0.000 1.044 89 A CA -0.358 51.388 52.037 -0.485 0.000 0.761 89 A CB 0.528 18.860 19.000 -1.113 0.000 1.289 89 A HN 0.877 nan 8.150 nan 0.000 0.401 90 L N 2.064 123.373 121.223 0.144 0.000 2.334 90 L HA 0.583 4.922 4.340 -0.002 0.000 0.273 90 L C -0.450 176.343 176.870 -0.129 0.000 1.013 90 L CA -0.662 54.191 54.840 0.021 0.000 0.816 90 L CB 1.972 43.894 42.059 -0.229 0.000 1.278 90 L HN 0.836 nan 8.230 nan 0.000 0.431 91 W N 3.224 124.071 121.300 -0.755 0.000 2.294 91 W HA 0.416 5.075 4.660 -0.002 0.000 0.314 91 W C -1.644 174.334 176.519 -0.902 0.000 1.044 91 W CA -0.458 56.283 57.345 -1.006 0.000 1.284 91 W CB 0.914 29.652 29.460 -1.204 0.000 1.231 91 W HN 0.433 nan 8.180 nan 0.000 0.419 92 Y N 2.381 122.249 120.300 -0.720 0.000 2.565 92 Y HA 0.231 4.780 4.550 -0.002 0.000 0.325 92 Y C 0.907 176.264 175.900 -0.905 0.000 1.221 92 Y CA -0.760 57.006 58.100 -0.557 0.000 1.316 92 Y CB 0.770 39.066 38.460 -0.274 0.000 1.404 92 Y HN 0.211 nan 8.280 nan 0.000 0.527 93 S N 1.194 116.658 115.700 -0.394 0.000 2.465 93 S HA 0.098 4.567 4.470 -0.002 0.000 0.280 93 S C -0.117 173.934 174.600 -0.916 0.000 1.232 93 S CA -0.148 57.711 58.200 -0.569 0.000 1.066 93 S CB -1.170 61.875 63.200 -0.258 0.000 0.929 93 S HN 0.784 nan 8.310 nan 0.000 0.494 94 N N 2.357 120.446 118.700 -1.018 0.000 2.776 94 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 94 N C -1.113 173.767 175.510 -1.051 0.000 1.112 94 N CA 1.630 54.178 53.050 -0.836 0.000 0.733 94 N CB -1.788 36.483 38.487 -0.360 0.000 1.097 94 N HN 0.835 nan 8.380 nan 0.000 0.558 95 H N -2.871 115.447 119.070 -1.252 0.000 2.980 95 H HA 0.546 5.102 4.556 -0.001 0.000 0.367 95 H C -1.188 173.710 175.328 -0.717 0.000 1.206 95 H CA -0.791 54.866 56.048 -0.653 0.000 1.126 95 H CB 0.974 30.580 29.762 -0.261 0.000 1.838 95 H HN 0.145 nan 8.280 nan 0.000 0.552 96 W N 1.870 123.213 121.300 0.072 0.000 2.417 96 W HA 0.559 5.219 4.660 -0.001 0.000 0.315 96 W C -1.114 175.479 176.519 0.124 0.000 1.045 96 W CA -0.676 56.775 57.345 0.176 0.000 1.221 96 W CB 1.677 31.295 29.460 0.262 0.000 1.309 96 W HN 0.257 nan 8.180 nan 0.000 0.453 97 V N 5.564 125.738 119.914 0.434 0.000 2.448 97 V HA 0.390 4.509 4.120 -0.002 0.000 0.295 97 V C -0.302 175.932 176.094 0.233 0.000 1.025 97 V CA -0.949 61.564 62.300 0.354 0.000 0.859 97 V CB 0.791 32.854 31.823 0.400 0.000 0.988 97 V HN 0.275 nan 8.190 nan 0.000 0.431 98 F N 2.117 122.162 119.950 0.158 0.000 2.377 98 F HA 0.714 5.240 4.527 -0.001 0.000 0.328 98 F C 1.197 177.084 175.800 0.146 0.000 1.094 98 F CA 0.202 58.268 58.000 0.110 0.000 1.093 98 F CB 1.237 40.245 39.000 0.014 0.000 1.214 98 F HN 0.602 nan 8.300 nan 0.000 0.518 99 G N 0.135 109.159 108.800 0.373 0.000 2.543 99 G HA2 0.390 4.349 3.960 -0.002 0.000 0.290 99 G HA3 0.390 4.349 3.960 -0.002 0.000 0.290 99 G C 1.021 176.130 174.900 0.348 0.000 1.310 99 G CA -0.315 44.960 45.100 0.291 0.000 1.025 99 G HN 0.882 nan 8.290 nan 0.000 0.502 100 G N -1.279 107.672 108.800 0.251 0.000 2.470 100 G HA2 0.395 4.354 3.960 -0.002 0.000 0.220 100 G HA3 0.395 4.354 3.960 -0.002 0.000 0.220 100 G C 1.063 176.132 174.900 0.281 0.000 1.121 100 G CA 1.136 46.376 45.100 0.233 0.000 0.766 100 G HN 2.072 nan 8.290 nan 0.000 0.553 101 G N -1.928 107.009 108.800 0.229 0.000 2.879 101 G HA2 0.141 4.100 3.960 -0.002 0.000 0.686 101 G HA3 0.141 4.100 3.960 -0.002 0.000 0.686 101 G C -0.493 174.317 174.900 -0.150 0.000 1.115 101 G CA -0.301 44.695 45.100 -0.172 0.000 0.770 101 G HN 0.665 nan 8.290 nan 0.000 0.601 102 T N 2.720 117.186 114.554 -0.146 0.000 2.791 102 T HA 0.498 4.847 4.350 -0.002 0.000 0.288 102 T C 0.304 174.995 174.700 -0.016 0.000 0.999 102 T CA -0.602 61.491 62.100 -0.012 0.000 0.952 102 T CB 1.616 70.541 68.868 0.096 0.000 0.938 102 T HN 0.672 nan 8.240 nan 0.000 0.444 103 K N 3.838 124.223 120.400 -0.025 0.000 2.267 103 K HA 0.374 4.693 4.320 -0.002 0.000 0.282 103 K C -0.673 175.964 176.600 0.062 0.000 1.078 103 K CA -0.724 55.559 56.287 -0.007 0.000 0.903 103 K CB 0.366 32.849 32.500 -0.027 0.000 1.111 103 K HN 0.401 nan 8.250 nan 0.000 0.475 104 L N 4.488 125.805 121.223 0.156 0.000 2.265 104 L HA 0.279 4.618 4.340 -0.002 0.000 0.288 104 L C -0.729 176.212 176.870 0.118 0.000 1.058 104 L CA 0.297 55.226 54.840 0.149 0.000 0.809 104 L CB 1.421 43.606 42.059 0.210 0.000 1.179 104 L HN 0.521 nan 8.230 nan 0.000 0.429 105 T N 4.565 119.159 114.554 0.068 0.000 2.845 105 T HA 0.516 4.865 4.350 -0.002 0.000 0.288 105 T C -0.409 174.338 174.700 0.078 0.000 0.980 105 T CA -0.387 61.749 62.100 0.060 0.000 1.071 105 T CB 1.252 70.128 68.868 0.014 0.000 0.941 105 T HN 0.374 nan 8.240 nan 0.000 0.487 106 V N 4.949 124.930 119.914 0.111 0.000 2.349 106 V HA 0.263 4.382 4.120 -0.002 0.000 0.284 106 V C 0.151 176.346 176.094 0.168 0.000 1.014 106 V CA -0.857 61.510 62.300 0.111 0.000 0.826 106 V CB 1.183 33.066 31.823 0.100 0.000 1.009 106 V HN 0.804 nan 8.190 nan 0.000 0.431 107 L N 4.679 126.003 121.223 0.169 0.000 2.774 107 L HA 0.131 4.471 4.340 -0.002 0.000 0.279 107 L C 1.527 178.498 176.870 0.169 0.000 1.137 107 L CA 0.491 55.487 54.840 0.260 0.000 1.021 107 L CB 0.012 42.190 42.059 0.198 0.000 1.366 107 L HN 0.818 nan 8.230 nan 0.000 0.471 108 G N 3.567 112.464 108.800 0.162 0.000 3.284 108 G HA2 0.157 4.116 3.960 -0.002 0.000 0.236 108 G HA3 0.157 4.116 3.960 -0.002 0.000 0.236 108 G C 0.224 175.027 174.900 -0.161 0.000 1.158 108 G CA 0.051 45.152 45.100 0.002 0.000 0.774 108 G HN 0.663 nan 8.290 nan 0.000 0.545 109 Q N -0.693 118.937 119.800 -0.284 0.000 2.776 109 Q HA 0.285 4.624 4.340 -0.002 0.000 0.289 109 Q C -3.338 172.516 176.000 -0.243 0.000 0.912 109 Q CA -1.447 54.157 55.803 -0.333 0.000 0.789 109 Q CB 0.990 29.424 28.738 -0.508 0.000 1.498 109 Q HN -0.075 nan 8.270 nan 0.000 0.408 110 P HA 0.106 nan 4.420 nan 0.000 0.266 110 P C -1.112 176.264 177.300 0.127 0.000 1.195 110 P CA -0.098 63.011 63.100 0.016 0.000 0.768 110 P CB 0.373 32.079 31.700 0.010 0.000 0.838 111 K N 1.457 122.005 120.400 0.246 0.000 2.447 111 K HA 0.278 4.597 4.320 -0.002 0.000 0.281 111 K C 0.618 177.408 176.600 0.316 0.000 1.031 111 K CA 0.424 56.946 56.287 0.391 0.000 1.019 111 K CB 0.014 32.705 32.500 0.318 0.000 0.918 111 K HN 0.326 nan 8.250 nan 0.000 0.476 112 S N 1.623 117.548 115.700 0.376 0.000 2.739 112 S HA 0.598 5.067 4.470 -0.002 0.000 0.306 112 S C -0.518 174.209 174.600 0.212 0.000 1.115 112 S CA -0.706 57.631 58.200 0.228 0.000 0.985 112 S CB 1.241 64.546 63.200 0.176 0.000 1.133 112 S HN 0.435 nan 8.310 nan 0.000 0.541 113 S N 1.765 117.516 115.700 0.086 0.000 2.578 113 S HA 0.716 5.185 4.470 -0.002 0.000 0.301 113 S C -2.753 171.859 174.600 0.021 0.000 1.091 113 S CA -1.610 56.607 58.200 0.029 0.000 1.032 113 S CB 1.543 64.709 63.200 -0.056 0.000 1.064 113 S HN 0.666 nan 8.310 nan 0.000 0.508 114 P HA 0.285 nan 4.420 nan 0.000 0.284 114 P C -1.247 176.072 177.300 0.032 0.000 1.253 114 P CA -0.470 62.668 63.100 0.064 0.000 0.800 114 P CB 0.892 32.494 31.700 -0.164 0.000 0.961 115 S N 1.705 117.448 115.700 0.072 0.000 2.422 115 S HA 0.325 4.794 4.470 -0.002 0.000 0.298 115 S C 0.194 174.804 174.600 0.017 0.000 1.118 115 S CA -0.540 57.677 58.200 0.028 0.000 1.083 115 S CB 0.395 63.615 63.200 0.033 0.000 0.971 115 S HN 0.215 nan 8.310 nan 0.000 0.478 116 V N 3.813 123.711 119.914 -0.026 0.000 2.483 116 V HA 0.694 4.813 4.120 -0.002 0.000 0.295 116 V C 0.268 176.319 176.094 -0.072 0.000 1.035 116 V CA -0.638 61.631 62.300 -0.052 0.000 0.896 116 V CB 1.850 33.617 31.823 -0.093 0.000 0.986 116 V HN 0.957 nan 8.190 nan 0.000 0.447 117 T N 3.160 117.668 114.554 -0.076 0.000 2.949 117 T HA 0.508 4.858 4.350 -0.002 0.000 0.300 117 T C -0.956 173.650 174.700 -0.158 0.000 0.988 117 T CA -0.510 61.496 62.100 -0.155 0.000 0.993 117 T CB 1.077 69.832 68.868 -0.187 0.000 0.984 117 T HN 0.434 nan 8.240 nan 0.000 0.442 118 L N 4.429 125.541 121.223 -0.185 0.000 2.265 118 L HA 0.587 4.926 4.340 -0.002 0.000 0.288 118 L C -1.283 175.510 176.870 -0.129 0.000 1.058 118 L CA -0.714 54.082 54.840 -0.074 0.000 0.809 118 L CB 0.518 42.553 42.059 -0.039 0.000 1.179 118 L HN 0.700 nan 8.230 nan 0.000 0.429 119 F N 6.365 126.357 119.950 0.071 0.000 2.443 119 F HA 0.552 5.078 4.527 -0.000 0.000 0.335 119 F C -1.784 174.035 175.800 0.033 0.000 1.104 119 F CA -2.028 55.999 58.000 0.045 0.000 1.013 119 F CB 1.644 40.656 39.000 0.021 0.000 1.136 119 F HN 0.377 nan 8.300 nan 0.000 0.470 120 P HA 0.258 nan 4.420 nan 0.000 0.278 120 P C -2.801 174.420 177.300 -0.131 0.000 1.258 120 P CA -1.795 61.330 63.100 0.041 0.000 0.811 120 P CB 0.523 32.299 31.700 0.126 0.000 1.063 121 P HA 0.032 nan 4.420 nan 0.000 0.275 121 P C 0.570 177.691 177.300 -0.299 0.000 1.228 121 P CA 0.083 62.887 63.100 -0.493 0.000 0.786 121 P CB 0.414 31.544 31.700 -0.951 0.000 0.927 122 S N 1.093 116.669 115.700 -0.208 0.000 2.401 122 S HA 0.173 4.643 4.470 -0.002 0.000 0.249 122 S C 1.331 175.859 174.600 -0.119 0.000 1.237 122 S CA 0.374 58.498 58.200 -0.127 0.000 1.000 122 S CB -0.400 62.739 63.200 -0.101 0.000 1.013 122 S HN 0.427 nan 8.310 nan 0.000 0.494 123 S N 0.036 115.693 115.700 -0.072 0.000 2.826 123 S HA 0.172 4.641 4.470 -0.002 0.000 0.193 123 S C 1.785 176.358 174.600 -0.046 0.000 0.838 123 S CA 0.343 58.517 58.200 -0.043 0.000 0.844 123 S CB -1.048 62.139 63.200 -0.022 0.000 0.816 123 S HN 0.738 nan 8.310 nan 0.000 0.626 124 E N 1.593 121.769 120.200 -0.040 0.000 2.200 124 E HA -0.283 4.066 4.350 -0.002 0.000 0.211 124 E C 1.805 178.377 176.600 -0.046 0.000 1.048 124 E CA 1.984 58.362 56.400 -0.037 0.000 0.851 124 E CB -0.183 29.494 29.700 -0.038 0.000 0.747 124 E HN 0.645 nan 8.360 nan 0.000 0.462 125 E N 0.459 120.619 120.200 -0.066 0.000 2.046 125 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 125 E C 1.977 178.529 176.600 -0.080 0.000 0.982 125 E CA 0.826 57.178 56.400 -0.080 0.000 0.800 125 E CB -0.249 29.385 29.700 -0.109 0.000 0.756 125 E HN 0.247 nan 8.360 nan 0.000 0.449 126 L N 1.103 122.271 121.223 -0.092 0.000 2.129 126 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 126 L C 2.168 179.023 176.870 -0.024 0.000 1.087 126 L CA 1.468 56.265 54.840 -0.070 0.000 0.757 126 L CB -0.436 41.587 42.059 -0.059 0.000 0.896 126 L HN 0.280 nan 8.230 nan 0.000 0.434 127 E N -0.820 119.368 120.200 -0.021 0.000 2.516 127 E HA -0.130 4.219 4.350 -0.002 0.000 0.199 127 E C 1.640 178.234 176.600 -0.010 0.000 1.069 127 E CA 1.377 57.772 56.400 -0.008 0.000 0.876 127 E CB -0.170 29.525 29.700 -0.008 0.000 0.843 127 E HN 0.606 nan 8.360 nan 0.000 0.530 128 T N -2.413 112.129 114.554 -0.020 0.000 3.069 128 T HA 0.091 4.440 4.350 -0.002 0.000 0.252 128 T C 0.562 175.255 174.700 -0.012 0.000 1.053 128 T CA 0.001 62.090 62.100 -0.018 0.000 0.964 128 T CB -0.207 68.644 68.868 -0.029 0.000 1.005 128 T HN 0.177 nan 8.240 nan 0.000 0.532 129 N N 0.013 118.710 118.700 -0.005 0.000 2.815 129 N HA -0.142 4.597 4.740 -0.002 0.000 0.248 129 N C -1.175 174.337 175.510 0.003 0.000 1.110 129 N CA 0.424 53.481 53.050 0.011 0.000 0.699 129 N CB -0.815 37.682 38.487 0.017 0.000 1.040 129 N HN 0.455 nan 8.380 nan 0.000 0.555 130 K N 0.119 120.503 120.400 -0.026 0.000 2.501 130 K HA 0.783 5.102 4.320 -0.002 0.000 0.252 130 K C -1.289 175.241 176.600 -0.116 0.000 0.934 130 K CA -0.162 56.093 56.287 -0.052 0.000 0.797 130 K CB 1.979 34.444 32.500 -0.058 0.000 1.270 130 K HN 0.198 nan 8.250 nan 0.000 0.431 131 A N 2.073 124.797 122.820 -0.159 0.000 2.466 131 A HA 0.446 4.765 4.320 -0.002 0.000 0.291 131 A C -0.922 176.464 177.584 -0.330 0.000 1.234 131 A CA -0.615 51.200 52.037 -0.368 0.000 0.752 131 A CB 0.723 19.372 19.000 -0.585 0.000 1.153 131 A HN 0.530 nan 8.150 nan 0.000 0.458 132 T N 3.879 118.265 114.554 -0.279 0.000 2.738 132 T HA 0.443 4.792 4.350 -0.002 0.000 0.298 132 T C 0.043 174.632 174.700 -0.185 0.000 0.962 132 T CA 0.058 62.049 62.100 -0.182 0.000 0.972 132 T CB 0.062 68.885 68.868 -0.074 0.000 0.928 132 T HN 0.475 nan 8.240 nan 0.000 0.474 133 L N 3.809 124.925 121.223 -0.179 0.000 2.331 133 L HA 0.498 4.838 4.340 -0.002 0.000 0.278 133 L C -0.111 176.840 176.870 0.134 0.000 1.106 133 L CA -0.684 54.142 54.840 -0.023 0.000 0.824 133 L CB 0.930 43.038 42.059 0.082 0.000 1.142 133 L HN 0.317 nan 8.230 nan 0.000 0.443 134 V N 2.261 122.319 119.914 0.240 0.000 2.513 134 V HA 0.320 4.439 4.120 -0.002 0.000 0.299 134 V C -0.507 175.759 176.094 0.288 0.000 1.035 134 V CA -0.611 61.820 62.300 0.217 0.000 0.889 134 V CB 1.860 33.774 31.823 0.151 0.000 0.988 134 V HN 0.872 nan 8.190 nan 0.000 0.440 135 c N 5.105 123.814 118.600 0.183 0.000 2.386 135 c HA 0.684 5.253 4.570 -0.002 0.000 0.318 135 c C 0.507 174.610 174.090 0.021 0.000 1.128 135 c CA -0.329 56.055 56.329 0.091 0.000 1.438 135 c CB -0.041 42.486 42.510 0.029 0.000 1.987 135 c HN 1.041 nan 8.230 nan 0.000 0.426 136 T N 4.304 118.890 114.554 0.055 0.000 2.837 136 T HA 0.690 5.040 4.350 -0.002 0.000 0.285 136 T C -0.440 174.299 174.700 0.065 0.000 0.984 136 T CA -0.505 61.634 62.100 0.065 0.000 1.049 136 T CB 0.913 69.850 68.868 0.115 0.000 0.947 136 T HN 0.577 nan 8.240 nan 0.000 0.472 137 I N 2.466 123.108 120.570 0.120 0.000 2.389 137 I HA 0.446 4.615 4.170 -0.002 0.000 0.288 137 I C 0.055 176.396 176.117 0.374 0.000 0.999 137 I CA -0.731 60.687 61.300 0.197 0.000 1.129 137 I CB 1.770 39.845 38.000 0.124 0.000 1.288 137 I HN 0.642 nan 8.210 nan 0.000 0.444 138 T N 3.017 117.754 114.554 0.304 0.000 2.901 138 T HA 0.251 4.600 4.350 -0.002 0.000 0.293 138 T C -0.329 174.469 174.700 0.163 0.000 1.084 138 T CA -0.256 61.954 62.100 0.183 0.000 1.008 138 T CB 1.560 70.480 68.868 0.086 0.000 1.170 138 T HN 0.683 nan 8.240 nan 0.000 0.509 139 D N 1.215 121.611 120.400 -0.007 0.000 2.708 139 D HA -0.158 4.481 4.640 -0.002 0.000 0.236 139 D C -0.479 175.852 176.300 0.052 0.000 1.146 139 D CA 0.921 54.911 54.000 -0.016 0.000 0.662 139 D CB -1.248 39.562 40.800 0.017 0.000 1.059 139 D HN 0.465 nan 8.370 nan 0.000 0.428 140 F N -0.800 119.150 119.950 -0.000 0.000 2.444 140 F HA 0.649 5.174 4.527 -0.002 0.000 0.342 140 F C -0.659 175.190 175.800 0.081 0.000 1.121 140 F CA -1.435 56.498 58.000 -0.111 0.000 0.997 140 F CB 1.108 39.881 39.000 -0.378 0.000 1.130 140 F HN -0.106 nan 8.300 nan 0.000 0.454 141 Y N 5.166 125.573 120.300 0.179 0.000 2.425 141 Y HA 0.641 5.190 4.550 -0.002 0.000 0.344 141 Y C -2.822 173.358 175.900 0.467 0.000 0.969 141 Y CA -2.667 55.616 58.100 0.306 0.000 1.052 141 Y CB 2.658 41.238 38.460 0.200 0.000 1.215 141 Y HN 0.448 nan 8.280 nan 0.000 0.451 142 P HA 0.202 nan 4.420 nan 0.000 0.275 142 P C -0.155 177.108 177.300 -0.062 0.000 1.266 142 P CA -0.180 62.508 63.100 -0.685 0.000 0.793 142 P CB 0.751 32.115 31.700 -0.560 0.000 1.074 143 G N -0.377 108.124 108.800 -0.499 0.000 3.452 143 G HA2 0.295 4.254 3.960 -0.002 0.000 0.258 143 G HA3 0.295 4.254 3.960 -0.002 0.000 0.258 143 G C -0.600 174.238 174.900 -0.103 0.000 1.305 143 G CA 0.123 44.902 45.100 -0.535 0.000 1.514 143 G HN 0.289 nan 8.290 nan 0.000 0.593 144 V N 0.454 120.428 119.914 0.100 0.000 2.443 144 V HA 0.527 4.646 4.120 -0.002 0.000 0.293 144 V C -0.493 175.644 176.094 0.071 0.000 1.021 144 V CA -0.819 61.510 62.300 0.048 0.000 0.848 144 V CB 1.858 33.656 31.823 -0.041 0.000 0.998 144 V HN 0.138 nan 8.190 nan 0.000 0.424 145 V N 4.588 124.493 119.914 -0.015 0.000 2.823 145 V HA 0.825 4.945 4.120 -0.002 0.000 0.312 145 V C -0.288 175.758 176.094 -0.080 0.000 1.072 145 V CA 0.038 62.254 62.300 -0.140 0.000 0.937 145 V CB 2.792 34.344 31.823 -0.452 0.000 1.013 145 V HN 0.858 nan 8.190 nan 0.000 0.430 146 T N 4.769 119.274 114.554 -0.083 0.000 2.829 146 T HA 0.725 5.074 4.350 -0.002 0.000 0.280 146 T C -0.886 173.778 174.700 -0.060 0.000 0.999 146 T CA -0.442 61.630 62.100 -0.047 0.000 0.983 146 T CB 1.558 70.403 68.868 -0.040 0.000 0.968 146 T HN 0.750 nan 8.240 nan 0.000 0.446 147 V N 3.415 123.316 119.914 -0.021 0.000 2.482 147 V HA 0.422 4.541 4.120 -0.002 0.000 0.295 147 V C -1.027 175.079 176.094 0.020 0.000 1.026 147 V CA -0.909 61.367 62.300 -0.039 0.000 0.856 147 V CB 1.825 33.649 31.823 0.002 0.000 1.001 147 V HN 0.890 nan 8.190 nan 0.000 0.424 148 D N 3.523 123.896 120.400 -0.045 0.000 2.502 148 D HA 0.377 5.016 4.640 -0.002 0.000 0.249 148 D C -0.947 175.351 176.300 -0.003 0.000 1.092 148 D CA -0.230 53.795 54.000 0.042 0.000 0.839 148 D CB 2.390 43.202 40.800 0.019 0.000 1.264 148 D HN 0.382 nan 8.370 nan 0.000 0.511 149 W N 1.648 122.959 121.300 0.019 0.000 2.415 149 W HA 0.366 5.025 4.660 -0.001 0.000 0.355 149 W C 0.547 177.073 176.519 0.012 0.000 1.161 149 W CA -0.513 56.850 57.345 0.029 0.000 1.315 149 W CB 1.151 30.644 29.460 0.056 0.000 1.261 149 W HN 0.000 nan 8.180 nan 0.000 0.636 150 K N 0.810 121.366 120.400 0.259 0.000 2.523 150 K HA 0.674 4.993 4.320 -0.002 0.000 0.257 150 K C -1.810 174.837 176.600 0.078 0.000 0.932 150 K CA -1.112 55.241 56.287 0.110 0.000 0.812 150 K CB 2.226 34.741 32.500 0.025 0.000 1.326 150 K HN 0.139 nan 8.250 nan 0.000 0.433 151 V N 2.213 122.085 119.914 -0.071 0.000 2.409 151 V HA 0.160 4.279 4.120 -0.002 0.000 0.290 151 V C -0.318 175.531 176.094 -0.408 0.000 1.017 151 V CA -0.536 61.577 62.300 -0.312 0.000 0.841 151 V CB 1.120 32.689 31.823 -0.423 0.000 1.003 151 V HN 0.931 nan 8.190 nan 0.000 0.426 152 D N 4.535 124.710 120.400 -0.374 0.000 2.705 152 D HA -0.191 4.448 4.640 -0.002 0.000 0.240 152 D C 1.342 177.561 176.300 -0.134 0.000 1.137 152 D CA 1.601 55.465 54.000 -0.228 0.000 0.677 152 D CB -0.769 39.929 40.800 -0.169 0.000 1.049 152 D HN 1.377 nan 8.370 nan 0.000 0.427 153 G N -0.771 107.965 108.800 -0.106 0.000 2.245 153 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.264 153 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.264 153 G C 0.545 175.415 174.900 -0.050 0.000 0.985 153 G CA 0.803 45.866 45.100 -0.062 0.000 0.625 153 G HN 0.509 nan 8.290 nan 0.000 0.536 154 T N 3.582 118.093 114.554 -0.071 0.000 2.738 154 T HA 0.513 4.862 4.350 -0.002 0.000 0.298 154 T C -2.268 172.424 174.700 -0.014 0.000 0.962 154 T CA -0.799 61.274 62.100 -0.044 0.000 0.972 154 T CB 1.845 70.680 68.868 -0.056 0.000 0.928 154 T HN 0.059 nan 8.240 nan 0.000 0.474 155 P HA 0.072 nan 4.420 nan 0.000 0.262 155 P C -0.535 176.800 177.300 0.060 0.000 1.182 155 P CA -0.157 62.970 63.100 0.046 0.000 0.761 155 P CB 0.454 32.175 31.700 0.034 0.000 0.795 156 V N 4.367 124.346 119.914 0.109 0.000 2.383 156 V HA 0.106 4.226 4.120 -0.002 0.000 0.275 156 V C 1.134 177.287 176.094 0.098 0.000 1.036 156 V CA 0.320 62.679 62.300 0.099 0.000 0.889 156 V CB 1.130 33.028 31.823 0.125 0.000 0.985 156 V HN 0.633 nan 8.190 nan 0.000 0.459 157 T N 3.030 117.622 114.554 0.063 0.000 3.044 157 T HA 0.155 4.504 4.350 -0.002 0.000 0.250 157 T C 0.226 174.953 174.700 0.045 0.000 1.081 157 T CA -0.119 62.015 62.100 0.057 0.000 1.040 157 T CB 0.028 68.921 68.868 0.042 0.000 0.962 157 T HN 0.720 nan 8.240 nan 0.000 0.506 158 Q N -0.385 119.434 119.800 0.032 0.000 2.397 158 Q HA 0.722 5.061 4.340 -0.002 0.000 0.275 158 Q C 0.530 176.522 176.000 -0.013 0.000 1.090 158 Q CA -0.472 55.340 55.803 0.015 0.000 0.809 158 Q CB 1.826 30.572 28.738 0.013 0.000 1.362 158 Q HN 0.095 nan 8.270 nan 0.000 0.431 159 G N 0.922 109.703 108.800 -0.032 0.000 2.604 159 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.205 159 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.205 159 G C 0.043 174.875 174.900 -0.112 0.000 1.186 159 G CA -0.233 44.815 45.100 -0.087 0.000 0.753 159 G HN 0.677 nan 8.290 nan 0.000 0.526 160 M N 1.934 121.471 119.600 -0.105 0.000 3.031 160 M HA 0.304 4.783 4.480 -0.002 0.000 0.373 160 M C 0.071 176.414 176.300 0.071 0.000 1.815 160 M CA 0.770 56.054 55.300 -0.027 0.000 1.350 160 M CB -0.076 32.615 32.600 0.153 0.000 2.030 160 M HN 0.167 nan 8.290 nan 0.000 0.474 161 E N 2.809 123.070 120.200 0.101 0.000 2.206 161 E HA 0.220 4.569 4.350 -0.002 0.000 0.244 161 E C -0.640 176.145 176.600 0.307 0.000 1.055 161 E CA -0.052 56.444 56.400 0.160 0.000 0.970 161 E CB 0.448 30.206 29.700 0.097 0.000 1.256 161 E HN 0.443 nan 8.360 nan 0.000 0.456 162 T N 1.075 115.772 114.554 0.238 0.000 2.904 162 T HA 0.335 4.684 4.350 -0.002 0.000 0.290 162 T C 0.467 175.298 174.700 0.219 0.000 1.018 162 T CA -0.524 61.720 62.100 0.239 0.000 1.075 162 T CB 1.099 70.079 68.868 0.186 0.000 0.986 162 T HN 0.467 nan 8.240 nan 0.000 0.523 163 T N 0.855 115.545 114.554 0.227 0.000 2.912 163 T HA 0.449 4.798 4.350 -0.002 0.000 0.280 163 T C -0.294 174.507 174.700 0.168 0.000 0.989 163 T CA -1.063 61.159 62.100 0.204 0.000 0.995 163 T CB 0.738 69.751 68.868 0.242 0.000 1.077 163 T HN 0.387 nan 8.240 nan 0.000 0.531 164 Q N 1.939 121.830 119.800 0.151 0.000 2.304 164 Q HA 0.375 4.714 4.340 -0.002 0.000 0.260 164 Q C -2.434 173.667 176.000 0.169 0.000 0.965 164 Q CA -1.580 54.307 55.803 0.140 0.000 0.898 164 Q CB -0.077 28.733 28.738 0.120 0.000 1.196 164 Q HN 0.487 nan 8.270 nan 0.000 0.402 165 P HA -0.002 nan 4.420 nan 0.000 0.261 165 P C -1.096 176.357 177.300 0.254 0.000 1.203 165 P CA 0.163 63.413 63.100 0.250 0.000 0.767 165 P CB 0.620 32.440 31.700 0.201 0.000 0.785 166 S N 2.770 118.586 115.700 0.194 0.000 2.549 166 S HA 0.423 4.892 4.470 -0.002 0.000 0.297 166 S C -0.170 174.431 174.600 0.001 0.000 1.115 166 S CA -1.076 57.193 58.200 0.115 0.000 1.059 166 S CB 1.734 64.972 63.200 0.063 0.000 1.046 166 S HN 0.271 nan 8.310 nan 0.000 0.506 167 K N 1.197 121.532 120.400 -0.108 0.000 2.185 167 K HA 0.231 4.550 4.320 -0.002 0.000 0.271 167 K C -0.207 176.252 176.600 -0.235 0.000 1.013 167 K CA -0.304 55.763 56.287 -0.366 0.000 0.943 167 K CB 0.541 32.825 32.500 -0.361 0.000 0.998 167 K HN 0.671 nan 8.250 nan 0.000 0.468 168 Q N 0.515 120.152 119.800 -0.273 0.000 2.241 168 Q HA 0.181 4.520 4.340 -0.002 0.000 0.262 168 Q C 1.100 177.011 176.000 -0.148 0.000 1.014 168 Q CA -0.703 54.999 55.803 -0.169 0.000 0.885 168 Q CB 1.470 30.114 28.738 -0.157 0.000 1.311 168 Q HN 0.717 nan 8.270 nan 0.000 0.461 169 S N 1.297 116.937 115.700 -0.101 0.000 2.392 169 S HA -0.254 4.215 4.470 -0.002 0.000 0.232 169 S C 1.304 175.850 174.600 -0.090 0.000 1.041 169 S CA 1.962 60.113 58.200 -0.082 0.000 1.026 169 S CB -0.555 62.610 63.200 -0.059 0.000 0.845 169 S HN 0.827 nan 8.310 nan 0.000 0.465 170 N N 1.501 120.141 118.700 -0.100 0.000 2.461 170 N HA -0.057 4.682 4.740 -0.002 0.000 0.188 170 N C -0.138 175.295 175.510 -0.128 0.000 1.134 170 N CA 0.641 53.632 53.050 -0.099 0.000 0.878 170 N CB -0.706 37.729 38.487 -0.087 0.000 0.972 170 N HN 0.318 nan 8.380 nan 0.000 0.456 171 N N -0.704 117.896 118.700 -0.168 0.000 2.925 171 N HA -0.139 4.600 4.740 -0.002 0.000 0.244 171 N C -0.697 174.662 175.510 -0.251 0.000 1.000 171 N CA 0.697 53.621 53.050 -0.209 0.000 0.895 171 N CB -1.225 37.182 38.487 -0.133 0.000 1.119 171 N HN 0.541 nan 8.380 nan 0.000 0.569 172 K N -0.667 119.586 120.400 -0.244 0.000 2.209 172 K HA 0.474 4.793 4.320 -0.002 0.000 0.238 172 K C -0.250 176.043 176.600 -0.511 0.000 1.028 172 K CA -0.324 55.863 56.287 -0.167 0.000 0.935 172 K CB 0.568 33.011 32.500 -0.095 0.000 1.162 172 K HN -0.044 nan 8.250 nan 0.000 0.485 173 Y N 0.516 120.545 120.300 -0.451 0.000 2.528 173 Y HA 0.445 4.994 4.550 -0.002 0.000 0.335 173 Y C 0.236 175.446 175.900 -1.150 0.000 1.093 173 Y CA -0.913 56.746 58.100 -0.734 0.000 1.134 173 Y CB 1.661 39.670 38.460 -0.752 0.000 1.253 173 Y HN 0.434 nan 8.280 nan 0.000 0.478 174 M N 1.401 120.725 119.600 -0.460 0.000 2.575 174 M HA 1.002 5.481 4.480 -0.002 0.000 0.284 174 M C -1.882 174.537 176.300 0.199 0.000 1.253 174 M CA -0.654 54.587 55.300 -0.098 0.000 0.861 174 M CB 2.921 35.505 32.600 -0.028 0.000 1.733 174 M HN 0.731 nan 8.290 nan 0.000 0.462 175 A N 1.081 124.106 122.820 0.342 0.000 2.540 175 A HA 0.873 5.193 4.320 -0.002 0.000 0.291 175 A C -1.327 176.365 177.584 0.180 0.000 1.083 175 A CA -0.093 52.108 52.037 0.273 0.000 0.650 175 A CB 1.279 20.487 19.000 0.346 0.000 1.292 175 A HN 1.414 nan 8.150 nan 0.000 0.435 176 S N -0.530 115.244 115.700 0.123 0.000 2.618 176 S HA 0.896 5.365 4.470 -0.002 0.000 0.277 176 S C -0.609 173.970 174.600 -0.036 0.000 1.138 176 S CA -0.292 57.902 58.200 -0.011 0.000 0.844 176 S CB 1.711 64.829 63.200 -0.136 0.000 1.127 176 S HN 1.742 nan 8.310 nan 0.000 0.474 177 S N 0.074 115.693 115.700 -0.136 0.000 2.536 177 S HA 0.762 5.231 4.470 -0.002 0.000 0.287 177 S C -2.067 172.468 174.600 -0.109 0.000 1.101 177 S CA -0.577 57.672 58.200 0.081 0.000 0.950 177 S CB 0.700 64.123 63.200 0.371 0.000 1.056 177 S HN 0.617 nan 8.310 nan 0.000 0.481 178 Y N 2.286 122.673 120.300 0.146 0.000 2.409 178 Y HA 0.658 5.207 4.550 -0.002 0.000 0.343 178 Y C -0.493 175.182 175.900 -0.375 0.000 0.973 178 Y CA -0.940 57.136 58.100 -0.040 0.000 1.064 178 Y CB 1.641 40.076 38.460 -0.041 0.000 1.207 178 Y HN 0.478 nan 8.280 nan 0.000 0.452 179 L N 3.648 124.556 121.223 -0.525 0.000 2.353 179 L HA 0.578 4.917 4.340 -0.002 0.000 0.270 179 L C -0.720 175.942 176.870 -0.347 0.000 1.003 179 L CA -0.097 54.280 54.840 -0.773 0.000 0.862 179 L CB 0.863 41.969 42.059 -1.588 0.000 1.221 179 L HN 0.639 nan 8.230 nan 0.000 0.430 180 T N 5.587 120.020 114.554 -0.202 0.000 2.875 180 T HA 0.821 5.170 4.350 -0.002 0.000 0.284 180 T C -0.564 174.094 174.700 -0.069 0.000 0.995 180 T CA -0.392 61.638 62.100 -0.117 0.000 1.060 180 T CB 1.383 70.200 68.868 -0.085 0.000 0.967 180 T HN 0.476 nan 8.240 nan 0.000 0.476 181 L N -0.876 120.329 121.223 -0.030 0.000 2.933 181 L HA 0.768 5.107 4.340 -0.002 0.000 0.271 181 L C 0.083 176.984 176.870 0.051 0.000 1.071 181 L CA -1.270 53.595 54.840 0.041 0.000 0.938 181 L CB 0.340 42.476 42.059 0.128 0.000 1.534 181 L HN 0.658 nan 8.230 nan 0.000 0.396 182 T N -2.561 112.049 114.554 0.093 0.000 2.902 182 T HA 0.706 5.055 4.350 -0.002 0.000 0.280 182 T C 1.080 175.870 174.700 0.149 0.000 0.992 182 T CA -0.048 62.104 62.100 0.086 0.000 1.015 182 T CB 1.440 70.352 68.868 0.074 0.000 1.044 182 T HN 1.032 nan 8.240 nan 0.000 0.520 183 A N 1.135 124.028 122.820 0.121 0.000 1.898 183 A HA -0.003 4.316 4.320 -0.002 0.000 0.216 183 A C 2.481 180.186 177.584 0.201 0.000 1.181 183 A CA 1.073 53.219 52.037 0.182 0.000 0.620 183 A CB -0.756 18.309 19.000 0.109 0.000 0.819 183 A HN 0.760 nan 8.150 nan 0.000 0.442 184 R N 0.170 120.746 120.500 0.126 0.000 2.083 184 R HA -0.109 4.230 4.340 -0.002 0.000 0.237 184 R C 2.058 178.424 176.300 0.110 0.000 1.137 184 R CA 1.891 58.047 56.100 0.093 0.000 0.951 184 R CB -0.585 29.752 30.300 0.060 0.000 0.851 184 R HN 0.761 nan 8.270 nan 0.000 0.434 185 E N -0.816 119.476 120.200 0.153 0.000 2.012 185 E HA -0.253 4.097 4.350 -0.002 0.000 0.197 185 E C 1.708 178.484 176.600 0.294 0.000 1.007 185 E CA 1.258 57.781 56.400 0.206 0.000 0.816 185 E CB -0.438 29.402 29.700 0.233 0.000 0.762 185 E HN 0.442 nan 8.360 nan 0.000 0.451 186 W N 1.931 123.316 121.300 0.142 0.000 2.304 186 W HA -0.262 4.398 4.660 -0.001 0.000 0.315 186 W C 1.042 177.665 176.519 0.173 0.000 1.233 186 W CA 1.657 59.083 57.345 0.136 0.000 1.261 186 W CB 0.001 29.453 29.460 -0.012 0.000 1.150 186 W HN 0.138 nan 8.180 nan 0.000 0.494 187 E N -0.236 120.006 120.200 0.070 0.000 2.494 187 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 187 E C 2.035 178.585 176.600 -0.083 0.000 1.074 187 E CA -0.038 56.331 56.400 -0.053 0.000 0.867 187 E CB -0.027 29.708 29.700 0.060 0.000 0.924 187 E HN 0.069 nan 8.360 nan 0.000 0.502 188 R N 0.292 120.736 120.500 -0.092 0.000 2.225 188 R HA 0.073 4.413 4.340 -0.002 0.000 0.194 188 R C 0.396 176.472 176.300 -0.373 0.000 0.957 188 R CA 0.590 56.557 56.100 -0.220 0.000 1.042 188 R CB 0.441 30.586 30.300 -0.259 0.000 1.004 188 R HN 0.208 nan 8.270 nan 0.000 0.509 189 H N -1.218 117.808 119.070 -0.074 0.000 2.630 189 H HA 0.268 4.823 4.556 -0.002 0.000 0.343 189 H C 0.750 175.943 175.328 -0.226 0.000 1.232 189 H CA 0.122 56.060 56.048 -0.184 0.000 1.294 189 H CB 2.164 31.729 29.762 -0.328 0.000 1.746 189 H HN 0.002 nan 8.280 nan 0.000 0.593 190 S N -0.667 114.939 115.700 -0.156 0.000 2.930 190 S HA 0.019 4.488 4.470 -0.002 0.000 0.253 190 S C 0.846 175.344 174.600 -0.170 0.000 1.083 190 S CA -0.197 57.937 58.200 -0.110 0.000 0.836 190 S CB 0.282 63.440 63.200 -0.070 0.000 0.814 190 S HN 0.442 nan 8.310 nan 0.000 0.467 191 S N 0.926 116.412 115.700 -0.358 0.000 2.499 191 S HA 0.648 5.117 4.470 -0.002 0.000 0.279 191 S C -1.669 172.568 174.600 -0.604 0.000 1.219 191 S CA -0.496 57.528 58.200 -0.292 0.000 1.062 191 S CB 0.128 63.218 63.200 -0.184 0.000 0.978 191 S HN 0.369 nan 8.310 nan 0.000 0.489 192 Y N 2.268 122.619 120.300 0.085 0.000 2.315 192 Y HA 0.478 5.028 4.550 -0.000 0.000 0.324 192 Y C 0.053 176.059 175.900 0.178 0.000 1.062 192 Y CA -0.678 57.547 58.100 0.209 0.000 1.159 192 Y CB 1.869 40.553 38.460 0.372 0.000 1.145 192 Y HN 0.696 nan 8.280 nan 0.000 0.442 193 S N 2.579 118.415 115.700 0.228 0.000 2.521 193 S HA 0.593 5.062 4.470 -0.002 0.000 0.295 193 S C -1.221 173.226 174.600 -0.254 0.000 1.098 193 S CA -0.512 57.698 58.200 0.017 0.000 0.999 193 S CB 1.158 64.346 63.200 -0.021 0.000 1.034 193 S HN 0.816 nan 8.310 nan 0.000 0.483 194 c N 5.130 123.453 118.600 -0.461 0.000 2.264 194 c HA 0.567 5.137 4.570 -0.002 0.000 0.324 194 c C -0.251 173.549 174.090 -0.484 0.000 1.267 194 c CA -0.251 55.559 56.329 -0.865 0.000 1.618 194 c CB -0.127 41.823 42.510 -0.933 0.000 2.278 194 c HN 0.934 nan 8.230 nan 0.000 0.499 195 Q N 4.307 123.837 119.800 -0.450 0.000 2.348 195 Q HA 0.551 4.890 4.340 -0.002 0.000 0.265 195 Q C -1.184 174.683 176.000 -0.222 0.000 0.998 195 Q CA -0.316 55.334 55.803 -0.254 0.000 0.831 195 Q CB 1.950 30.587 28.738 -0.169 0.000 1.251 195 Q HN 0.676 nan 8.270 nan 0.000 0.456 196 V N 2.789 122.596 119.914 -0.179 0.000 2.417 196 V HA 0.379 4.498 4.120 -0.002 0.000 0.291 196 V C -0.124 175.907 176.094 -0.104 0.000 1.024 196 V CA -0.515 61.690 62.300 -0.158 0.000 0.861 196 V CB 1.953 33.661 31.823 -0.191 0.000 0.985 196 V HN 0.700 nan 8.190 nan 0.000 0.436 197 T N 4.599 119.100 114.554 -0.088 0.000 2.758 197 T HA 0.382 4.731 4.350 -0.002 0.000 0.285 197 T C -0.548 174.138 174.700 -0.024 0.000 0.981 197 T CA -0.174 61.896 62.100 -0.050 0.000 0.965 197 T CB 0.068 68.902 68.868 -0.058 0.000 0.927 197 T HN 0.726 nan 8.240 nan 0.000 0.448 198 H N 4.599 123.614 119.070 -0.092 0.000 2.970 198 H HA 0.229 4.785 4.556 -0.001 0.000 0.315 198 H C 0.185 175.463 175.328 -0.082 0.000 0.992 198 H CA -0.372 55.631 56.048 -0.075 0.000 1.363 198 H CB 0.387 30.128 29.762 -0.034 0.000 1.532 198 H HN 0.865 nan 8.280 nan 0.000 0.514 199 E N 2.250 122.164 120.200 -0.477 0.000 3.045 199 E HA -0.212 4.138 4.350 -0.002 0.000 0.350 199 E C 0.614 176.957 176.600 -0.429 0.000 1.445 199 E CA 1.137 57.239 56.400 -0.497 0.000 1.442 199 E CB -1.450 27.859 29.700 -0.652 0.000 1.762 199 E HN 0.741 nan 8.360 nan 0.000 0.524 200 G N 2.132 110.527 108.800 -0.674 0.000 3.702 200 G HA2 0.269 4.228 3.960 -0.002 0.000 0.288 200 G HA3 0.269 4.228 3.960 -0.002 0.000 0.288 200 G C -0.197 174.423 174.900 -0.467 0.000 1.193 200 G CA -0.050 44.768 45.100 -0.469 0.000 0.952 200 G HN 0.266 nan 8.290 nan 0.000 0.544 201 H N -0.368 118.688 119.070 -0.023 0.000 2.856 201 H HA 0.415 4.970 4.556 -0.002 0.000 0.355 201 H C -1.075 174.249 175.328 -0.007 0.000 1.079 201 H CA -0.600 55.450 56.048 0.003 0.000 1.240 201 H CB 1.581 31.370 29.762 0.045 0.000 1.701 201 H HN -0.061 nan 8.280 nan 0.000 0.527 202 T N 2.780 117.387 114.554 0.087 0.000 2.786 202 T HA 0.299 4.648 4.350 -0.002 0.000 0.283 202 T C 0.186 174.889 174.700 0.004 0.000 0.992 202 T CA -0.641 61.471 62.100 0.020 0.000 0.954 202 T CB 1.250 70.110 68.868 -0.014 0.000 0.934 202 T HN 0.280 nan 8.240 nan 0.000 0.440 203 V N 3.972 123.871 119.914 -0.025 0.000 2.318 203 V HA 0.389 4.508 4.120 -0.002 0.000 0.271 203 V C 0.421 176.461 176.094 -0.091 0.000 1.030 203 V CA -0.722 61.547 62.300 -0.051 0.000 0.844 203 V CB 0.895 32.681 31.823 -0.061 0.000 1.015 203 V HN 0.818 nan 8.190 nan 0.000 0.460 204 E N 4.275 124.425 120.200 -0.084 0.000 2.227 204 E HA 0.628 4.977 4.350 -0.002 0.000 0.268 204 E C -0.833 175.702 176.600 -0.108 0.000 0.990 204 E CA -0.933 55.401 56.400 -0.111 0.000 0.856 204 E CB 1.899 31.547 29.700 -0.086 0.000 1.159 204 E HN 0.600 nan 8.360 nan 0.000 0.401 205 K N 1.469 121.790 120.400 -0.132 0.000 2.581 205 K HA 0.267 4.586 4.320 -0.002 0.000 0.249 205 K C -1.757 174.793 176.600 -0.083 0.000 0.966 205 K CA -0.415 55.807 56.287 -0.108 0.000 0.811 205 K CB 1.360 33.778 32.500 -0.136 0.000 1.223 205 K HN 0.539 nan 8.250 nan 0.000 0.438 206 S N 2.916 118.594 115.700 -0.035 0.000 2.632 206 S HA 0.819 5.288 4.470 -0.002 0.000 0.289 206 S C -1.023 173.611 174.600 0.057 0.000 1.115 206 S CA -1.047 57.164 58.200 0.018 0.000 0.889 206 S CB 1.301 64.511 63.200 0.017 0.000 1.116 206 S HN 0.470 nan 8.310 nan 0.000 0.486 207 L N -1.674 119.631 121.223 0.136 0.000 2.401 207 L HA 0.879 5.219 4.340 -0.002 0.000 0.266 207 L C -0.326 176.667 176.870 0.205 0.000 0.991 207 L CA -0.783 54.152 54.840 0.159 0.000 0.818 207 L CB 1.937 44.112 42.059 0.195 0.000 1.321 207 L HN 0.649 nan 8.230 nan 0.000 0.413 208 S N 1.880 117.670 115.700 0.149 0.000 2.466 208 S HA 0.302 4.771 4.470 -0.002 0.000 0.313 208 S C 1.107 175.789 174.600 0.136 0.000 1.078 208 S CA -0.583 57.691 58.200 0.123 0.000 1.115 208 S CB 0.020 63.257 63.200 0.063 0.000 1.006 208 S HN 0.878 nan 8.310 nan 0.000 0.487 209 R N 3.555 124.153 120.500 0.162 0.000 2.105 209 R HA -0.048 4.291 4.340 -0.002 0.000 0.239 209 R C 0.664 176.976 176.300 0.020 0.000 1.135 209 R CA 1.549 57.684 56.100 0.059 0.000 0.967 209 R CB -0.328 29.723 30.300 -0.416 0.000 0.861 209 R HN 0.638 nan 8.270 nan 0.000 0.442 210 A N 0.000 122.821 122.820 0.001 0.000 2.254 210 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 210 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 210 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 210 A HN 0.000 nan 8.150 nan 0.000 0.486