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 1cid_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSITAYKSEG ESAEFSFPLN LGEESLQGEL RWKAEKAPSS QSWITFSLKN DATA SEQUENCE QKVSVQKSTS NPKFQLSETL PLTLQIPQVS LQFAGSGNLT LTLDRGILYQ DATA SEQUENCE EVNLVVMKVT QPDSNTLTcE VMGPTSPKMR LILKQENQEA RVSRQEKVIQ DATA SEQUENCE VQAPEAGVWQ cLLSEGEEVK MDSKIQV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.716 174.700 0.026 0.000 1.109 1 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 1 T CB 0.000 68.782 68.868 -0.144 0.000 0.612 2 S N 0.722 116.439 115.700 0.028 0.000 2.536 2 S HA 0.221 4.692 4.470 0.001 0.000 0.294 2 S C -0.492 174.171 174.600 0.105 0.000 1.289 2 S CA 0.511 58.754 58.200 0.072 0.000 1.035 2 S CB -0.449 62.786 63.200 0.059 0.000 0.783 2 S HN 0.334 nan 8.310 nan 0.000 0.497 3 I N 2.251 122.903 120.570 0.135 0.000 2.649 3 I HA 0.248 4.419 4.170 0.001 0.000 0.289 3 I C -0.720 175.523 176.117 0.210 0.000 1.222 3 I CA -0.527 60.879 61.300 0.176 0.000 1.046 3 I CB 2.548 40.686 38.000 0.230 0.000 1.272 3 I HN 0.459 nan 8.210 nan 0.000 0.425 4 T N 4.161 118.802 114.554 0.145 0.000 2.863 4 T HA 0.778 5.129 4.350 0.001 0.000 0.285 4 T C -0.524 174.126 174.700 -0.082 0.000 1.009 4 T CA -0.661 61.444 62.100 0.008 0.000 0.989 4 T CB 2.153 70.886 68.868 -0.225 0.000 1.004 4 T HN 0.669 nan 8.240 nan 0.000 0.455 5 A N 2.412 125.135 122.820 -0.162 0.000 2.343 5 A HA 0.739 5.060 4.320 0.001 0.000 0.308 5 A C -1.669 175.759 177.584 -0.260 0.000 1.092 5 A CA -0.721 51.198 52.037 -0.196 0.000 0.751 5 A CB 0.726 19.491 19.000 -0.392 0.000 1.203 5 A HN 0.817 nan 8.150 nan 0.000 0.452 6 Y N 2.430 122.739 120.300 0.015 0.000 2.342 6 Y HA 0.541 5.092 4.550 0.001 0.000 0.338 6 Y C 0.463 176.371 175.900 0.014 0.000 0.965 6 Y CA -0.203 57.917 58.100 0.034 0.000 1.159 6 Y CB 1.602 40.080 38.460 0.031 0.000 1.157 6 Y HN 0.504 nan 8.280 nan 0.000 0.486 7 K N 1.576 122.066 120.400 0.150 0.000 2.512 7 K HA 0.586 4.907 4.320 0.001 0.000 0.263 7 K C -1.095 175.554 176.600 0.081 0.000 0.966 7 K CA -0.905 55.435 56.287 0.089 0.000 0.851 7 K CB 2.414 34.943 32.500 0.049 0.000 1.395 7 K HN 0.520 nan 8.250 nan 0.000 0.440 8 S N 0.549 116.282 115.700 0.056 0.000 2.578 8 S HA 0.196 4.667 4.470 0.001 0.000 0.283 8 S C -0.060 174.562 174.600 0.035 0.000 1.195 8 S CA -0.856 57.371 58.200 0.045 0.000 1.050 8 S CB 1.592 64.814 63.200 0.035 0.000 1.012 8 S HN 0.512 nan 8.310 nan 0.000 0.511 9 E N 0.337 120.554 120.200 0.028 0.000 2.481 9 E HA 0.251 4.601 4.350 0.001 0.000 0.263 9 E C 1.212 177.821 176.600 0.015 0.000 0.992 9 E CA 1.038 57.449 56.400 0.017 0.000 0.938 9 E CB 0.057 29.758 29.700 0.002 0.000 0.933 9 E HN 1.020 nan 8.360 nan 0.000 0.453 10 G N 3.103 111.913 108.800 0.018 0.000 2.176 10 G HA2 -0.275 3.686 3.960 0.001 0.000 0.253 10 G HA3 -0.275 3.686 3.960 0.001 0.000 0.253 10 G C 0.285 175.195 174.900 0.018 0.000 0.979 10 G CA 0.394 45.504 45.100 0.017 0.000 0.641 10 G HN 0.579 nan 8.290 nan 0.000 0.530 11 E N 0.057 120.270 120.200 0.020 0.000 2.302 11 E HA 0.612 4.963 4.350 0.001 0.000 0.255 11 E C -0.186 176.418 176.600 0.006 0.000 1.099 11 E CA -0.369 56.037 56.400 0.010 0.000 0.929 11 E CB 0.963 30.670 29.700 0.011 0.000 1.203 11 E HN 0.137 nan 8.360 nan 0.000 0.459 12 S N 0.179 115.871 115.700 -0.014 0.000 2.499 12 S HA 0.452 4.923 4.470 0.001 0.000 0.279 12 S C -0.644 173.914 174.600 -0.069 0.000 1.219 12 S CA -0.662 57.518 58.200 -0.032 0.000 1.062 12 S CB 1.340 64.517 63.200 -0.039 0.000 0.978 12 S HN 0.502 nan 8.310 nan 0.000 0.489 13 A N 3.648 126.407 122.820 -0.102 0.000 2.290 13 A HA 0.592 4.912 4.320 0.001 0.000 0.310 13 A C -0.257 177.138 177.584 -0.316 0.000 1.202 13 A CA -0.725 51.163 52.037 -0.249 0.000 0.837 13 A CB 0.456 19.309 19.000 -0.244 0.000 1.139 13 A HN 0.805 nan 8.150 nan 0.000 0.509 14 E N 2.220 122.172 120.200 -0.414 0.000 2.216 14 E HA 0.453 4.803 4.350 0.001 0.000 0.260 14 E C -1.597 174.751 176.600 -0.421 0.000 0.880 14 E CA -0.273 55.955 56.400 -0.287 0.000 0.765 14 E CB 1.642 31.248 29.700 -0.156 0.000 1.174 14 E HN 0.543 nan 8.360 nan 0.000 0.417 15 F N 1.072 120.910 119.950 -0.187 0.000 2.377 15 F HA 0.385 4.912 4.527 0.001 0.000 0.328 15 F C 0.867 176.343 175.800 -0.541 0.000 1.094 15 F CA -0.609 57.155 58.000 -0.393 0.000 1.093 15 F CB 1.728 40.453 39.000 -0.459 0.000 1.214 15 F HN 0.226 nan 8.300 nan 0.000 0.518 16 S N 2.115 117.550 115.700 -0.442 0.000 2.532 16 S HA 0.712 5.183 4.470 0.001 0.000 0.299 16 S C -1.431 172.971 174.600 -0.331 0.000 1.105 16 S CA -0.517 57.507 58.200 -0.293 0.000 1.018 16 S CB 0.237 63.363 63.200 -0.123 0.000 1.021 16 S HN 0.375 nan 8.310 nan 0.000 0.483 17 F N 5.600 125.589 119.950 0.064 0.000 2.445 17 F HA 0.453 4.980 4.527 0.001 0.000 0.348 17 F C -1.873 173.955 175.800 0.047 0.000 1.125 17 F CA -1.719 56.318 58.000 0.062 0.000 0.983 17 F CB 2.227 41.267 39.000 0.066 0.000 1.198 17 F HN 0.383 nan 8.300 nan 0.000 0.436 18 P HA 0.176 nan 4.420 nan 0.000 0.278 18 P C -0.677 176.681 177.300 0.097 0.000 1.502 18 P CA -0.076 63.098 63.100 0.123 0.000 1.114 18 P CB 0.086 31.835 31.700 0.081 0.000 1.541 19 L N -0.597 120.692 121.223 0.110 0.000 2.410 19 L HA 0.258 4.599 4.340 0.001 0.000 0.273 19 L C 1.162 178.067 176.870 0.059 0.000 1.152 19 L CA -0.160 54.727 54.840 0.078 0.000 0.855 19 L CB -1.182 40.926 42.059 0.081 0.000 1.129 19 L HN 0.100 nan 8.230 nan 0.000 0.463 20 N N 2.315 121.041 118.700 0.044 0.000 2.691 20 N HA -0.267 4.474 4.740 0.001 0.000 0.257 20 N C -0.629 174.900 175.510 0.032 0.000 0.966 20 N CA 0.432 53.501 53.050 0.033 0.000 0.810 20 N CB -1.241 37.262 38.487 0.026 0.000 0.932 20 N HN 0.786 nan 8.380 nan 0.000 0.546 21 L N -0.148 121.098 121.223 0.038 0.000 2.694 21 L HA 0.124 4.465 4.340 0.001 0.000 0.287 21 L C 1.566 178.453 176.870 0.028 0.000 1.249 21 L CA 0.152 55.014 54.840 0.037 0.000 1.177 21 L CB -1.043 41.041 42.059 0.042 0.000 1.435 21 L HN 0.337 nan 8.230 nan 0.000 0.440 22 G N 1.503 110.318 108.800 0.025 0.000 2.829 22 G HA2 0.097 4.058 3.960 0.001 0.000 0.173 22 G HA3 0.097 4.058 3.960 0.001 0.000 0.173 22 G C 0.432 175.343 174.900 0.020 0.000 1.476 22 G CA -0.349 44.763 45.100 0.019 0.000 1.072 22 G HN 0.560 nan 8.290 nan 0.000 0.577 23 E N 0.458 120.668 120.200 0.016 0.000 2.437 23 E HA 0.048 4.398 4.350 0.001 0.000 0.189 23 E C -0.099 176.511 176.600 0.017 0.000 1.054 23 E CA -0.223 56.186 56.400 0.016 0.000 0.874 23 E CB 0.098 29.805 29.700 0.012 0.000 1.011 23 E HN 0.295 nan 8.360 nan 0.000 0.474 24 E N 0.899 121.110 120.200 0.018 0.000 2.502 24 E HA -0.023 4.328 4.350 0.001 0.000 0.261 24 E C -0.414 176.200 176.600 0.023 0.000 0.974 24 E CA 0.467 56.877 56.400 0.018 0.000 0.936 24 E CB 0.878 30.590 29.700 0.020 0.000 0.926 24 E HN -0.017 nan 8.360 nan 0.000 0.459 25 S N 2.769 118.478 115.700 0.015 0.000 2.454 25 S HA 0.713 5.184 4.470 0.001 0.000 0.306 25 S C -0.153 174.445 174.600 -0.004 0.000 1.100 25 S CA -0.803 57.403 58.200 0.010 0.000 1.087 25 S CB 0.973 64.175 63.200 0.004 0.000 1.019 25 S HN 0.274 nan 8.310 nan 0.000 0.480 26 L N 1.670 122.888 121.223 -0.009 0.000 2.600 26 L HA 0.524 4.865 4.340 0.001 0.000 0.257 26 L C -0.859 175.962 176.870 -0.081 0.000 1.048 26 L CA -0.588 54.225 54.840 -0.046 0.000 0.869 26 L CB 1.829 43.864 42.059 -0.040 0.000 1.482 26 L HN 0.607 nan 8.230 nan 0.000 0.408 27 Q N -0.417 119.291 119.800 -0.153 0.000 2.365 27 Q HA 0.816 5.156 4.340 0.001 0.000 0.269 27 Q C -0.725 175.029 176.000 -0.410 0.000 1.061 27 Q CA -0.839 54.822 55.803 -0.235 0.000 0.816 27 Q CB 2.720 31.349 28.738 -0.181 0.000 1.325 27 Q HN 0.799 nan 8.270 nan 0.000 0.446 28 G N 0.941 109.281 108.800 -0.766 0.000 2.690 28 G HA2 0.566 4.527 3.960 0.001 0.000 0.293 28 G HA3 0.566 4.527 3.960 0.001 0.000 0.293 28 G C -1.784 172.478 174.900 -1.064 0.000 1.399 28 G CA -0.431 43.999 45.100 -1.116 0.000 0.890 28 G HN 0.520 nan 8.290 nan 0.000 0.485 29 E N -0.156 119.688 120.200 -0.593 0.000 2.343 29 E HA 0.683 5.034 4.350 0.001 0.000 0.278 29 E C -2.038 174.527 176.600 -0.058 0.000 0.910 29 E CA -0.838 55.411 56.400 -0.252 0.000 0.757 29 E CB 2.098 31.649 29.700 -0.248 0.000 1.218 29 E HN 0.748 nan 8.360 nan 0.000 0.435 30 L N 3.608 124.873 121.223 0.069 0.000 2.438 30 L HA 0.694 5.034 4.340 0.001 0.000 0.270 30 L C -1.444 175.477 176.870 0.086 0.000 0.972 30 L CA -0.374 54.488 54.840 0.036 0.000 0.831 30 L CB 1.177 43.214 42.059 -0.037 0.000 1.273 30 L HN 0.730 nan 8.230 nan 0.000 0.405 31 R N 4.311 124.877 120.500 0.110 0.000 2.621 31 R HA 0.458 4.799 4.340 0.001 0.000 0.292 31 R C -1.653 174.815 176.300 0.280 0.000 0.969 31 R CA -0.791 55.453 56.100 0.239 0.000 0.887 31 R CB 1.965 32.367 30.300 0.169 0.000 1.180 31 R HN 0.621 nan 8.270 nan 0.000 0.450 32 W N 2.568 123.961 121.300 0.154 0.000 2.666 32 W HA 0.418 5.078 4.660 0.001 0.000 0.334 32 W C -1.102 175.509 176.519 0.152 0.000 1.051 32 W CA -0.912 56.536 57.345 0.172 0.000 1.224 32 W CB 2.470 32.161 29.460 0.384 0.000 1.405 32 W HN 0.441 nan 8.180 nan 0.000 0.513 33 K N 3.321 123.536 120.400 -0.307 0.000 2.425 33 K HA 0.496 4.817 4.320 0.001 0.000 0.259 33 K C -0.420 176.096 176.600 -0.141 0.000 0.978 33 K CA -0.245 55.974 56.287 -0.113 0.000 0.883 33 K CB 1.368 33.808 32.500 -0.101 0.000 1.110 33 K HN 0.358 nan 8.250 nan 0.000 0.436 34 A N 3.406 126.304 122.820 0.130 0.000 2.404 34 A HA 0.113 4.434 4.320 0.001 0.000 0.273 34 A C 1.176 178.821 177.584 0.101 0.000 1.144 34 A CA -0.176 51.995 52.037 0.223 0.000 0.806 34 A CB 0.219 19.442 19.000 0.371 0.000 1.080 34 A HN 1.037 nan 8.150 nan 0.000 0.509 35 E N 2.336 122.578 120.200 0.071 0.000 2.072 35 E HA -0.298 4.053 4.350 0.001 0.000 0.218 35 E C 1.480 178.104 176.600 0.040 0.000 1.051 35 E CA 2.460 58.883 56.400 0.039 0.000 0.880 35 E CB -0.030 29.697 29.700 0.044 0.000 0.783 35 E HN 0.767 nan 8.360 nan 0.000 0.473 36 K N -1.053 119.373 120.400 0.043 0.000 2.211 36 K HA 0.131 4.452 4.320 0.001 0.000 0.201 36 K C -0.115 176.505 176.600 0.033 0.000 1.052 36 K CA 0.614 56.919 56.287 0.029 0.000 0.973 36 K CB 0.519 33.029 32.500 0.018 0.000 0.766 36 K HN 0.094 nan 8.250 nan 0.000 0.466 37 A N 2.049 124.898 122.820 0.048 0.000 2.540 37 A HA 0.327 4.648 4.320 0.001 0.000 0.340 37 A C -2.405 175.220 177.584 0.068 0.000 1.424 37 A CA -1.318 50.748 52.037 0.049 0.000 0.940 37 A CB 0.358 19.383 19.000 0.042 0.000 1.149 37 A HN 0.004 nan 8.150 nan 0.000 0.505 38 P HA 0.099 nan 4.420 nan 0.000 0.243 38 P C -0.178 177.161 177.300 0.065 0.000 1.668 38 P CA -0.024 63.112 63.100 0.059 0.000 0.898 38 P CB -0.118 31.603 31.700 0.035 0.000 1.637 39 S N -0.028 115.714 115.700 0.071 0.000 2.858 39 S HA 0.013 4.484 4.470 0.001 0.000 0.328 39 S C 0.708 175.359 174.600 0.086 0.000 1.149 39 S CA 0.177 58.418 58.200 0.067 0.000 1.421 39 S CB -0.890 62.344 63.200 0.056 0.000 1.461 39 S HN 0.174 nan 8.310 nan 0.000 0.587 40 S N 2.887 118.644 115.700 0.096 0.000 2.498 40 S HA 0.244 4.715 4.470 0.001 0.000 0.281 40 S C -0.121 174.581 174.600 0.170 0.000 1.265 40 S CA -0.069 58.214 58.200 0.138 0.000 1.071 40 S CB 0.038 63.320 63.200 0.137 0.000 0.894 40 S HN 0.624 nan 8.310 nan 0.000 0.491 41 Q N 2.361 122.284 119.800 0.206 0.000 3.702 41 Q HA 0.107 4.448 4.340 0.001 0.000 0.149 41 Q C -1.692 174.270 176.000 -0.062 0.000 0.888 41 Q CA -0.028 55.865 55.803 0.150 0.000 1.279 41 Q CB -0.333 28.387 28.738 -0.030 0.000 1.372 41 Q HN 0.519 nan 8.270 nan 0.000 0.631 42 S N 1.361 117.188 115.700 0.212 0.000 2.557 42 S HA 0.935 5.405 4.470 0.001 0.000 0.291 42 S C -1.181 173.686 174.600 0.446 0.000 1.116 42 S CA -0.762 57.556 58.200 0.198 0.000 0.992 42 S CB 1.283 64.734 63.200 0.419 0.000 1.028 42 S HN 0.505 nan 8.310 nan 0.000 0.484 43 W N 1.670 123.156 121.300 0.311 0.000 2.986 43 W HA 0.765 5.425 4.660 0.001 0.000 0.345 43 W C -2.457 174.162 176.519 0.167 0.000 1.191 43 W CA -1.013 56.432 57.345 0.166 0.000 1.170 43 W CB 0.165 29.680 29.460 0.092 0.000 1.438 43 W HN 0.671 nan 8.180 nan 0.000 0.567 44 I N 1.368 122.232 120.570 0.490 0.000 2.680 44 I HA 0.688 4.859 4.170 0.001 0.000 0.291 44 I C -1.200 175.135 176.117 0.363 0.000 1.244 44 I CA -0.219 61.306 61.300 0.375 0.000 1.042 44 I CB 2.357 40.486 38.000 0.215 0.000 1.277 44 I HN 0.553 nan 8.210 nan 0.000 0.423 45 T N 7.696 122.436 114.554 0.311 0.000 2.824 45 T HA 0.770 5.120 4.350 0.001 0.000 0.280 45 T C -0.916 173.911 174.700 0.211 0.000 0.995 45 T CA -0.154 62.023 62.100 0.130 0.000 1.009 45 T CB 0.817 69.706 68.868 0.035 0.000 0.955 45 T HN 0.427 nan 8.240 nan 0.000 0.452 46 F N -0.501 119.454 119.950 0.007 0.000 2.685 46 F HA 0.876 5.404 4.527 0.001 0.000 0.315 46 F C -0.440 175.357 175.800 -0.005 0.000 1.126 46 F CA -1.290 56.715 58.000 0.007 0.000 0.950 46 F CB 1.378 40.382 39.000 0.006 0.000 1.360 46 F HN 0.476 nan 8.300 nan 0.000 0.469 47 S N 0.943 116.763 115.700 0.200 0.000 2.569 47 S HA 0.799 5.270 4.470 0.001 0.000 0.280 47 S C -2.048 172.636 174.600 0.141 0.000 1.111 47 S CA -0.631 57.614 58.200 0.075 0.000 0.887 47 S CB 1.635 64.853 63.200 0.029 0.000 1.095 47 S HN 0.910 nan 8.310 nan 0.000 0.476 48 L N 4.116 125.391 121.223 0.088 0.000 2.381 48 L HA 0.701 5.042 4.340 0.001 0.000 0.274 48 L C -1.281 175.619 176.870 0.050 0.000 0.988 48 L CA -0.474 54.421 54.840 0.092 0.000 0.824 48 L CB 1.400 43.527 42.059 0.113 0.000 1.263 48 L HN 0.725 nan 8.230 nan 0.000 0.410 49 K N 3.313 123.741 120.400 0.047 0.000 2.581 49 K HA 0.255 4.576 4.320 0.001 0.000 0.249 49 K C -0.404 176.214 176.600 0.030 0.000 0.966 49 K CA -0.551 55.754 56.287 0.031 0.000 0.811 49 K CB 1.365 33.881 32.500 0.026 0.000 1.223 49 K HN 0.693 nan 8.250 nan 0.000 0.438 50 N N 3.465 122.180 118.700 0.025 0.000 2.725 50 N HA -0.330 4.411 4.740 0.001 0.000 0.251 50 N C -0.394 175.132 175.510 0.027 0.000 1.031 50 N CA 1.390 54.454 53.050 0.023 0.000 0.720 50 N CB -0.942 37.556 38.487 0.019 0.000 0.930 50 N HN 0.788 nan 8.380 nan 0.000 0.543 51 Q N -4.078 115.742 119.800 0.033 0.000 2.406 51 Q HA -0.269 4.072 4.340 0.001 0.000 0.236 51 Q C -0.665 175.357 176.000 0.036 0.000 0.799 51 Q CA 1.880 57.705 55.803 0.035 0.000 1.286 51 Q CB -1.592 27.163 28.738 0.028 0.000 1.615 51 Q HN 0.848 nan 8.270 nan 0.000 0.621 52 K N 1.170 121.593 120.400 0.039 0.000 2.358 52 K HA 0.523 4.843 4.320 0.001 0.000 0.260 52 K C -0.352 176.280 176.600 0.054 0.000 0.956 52 K CA -0.496 55.814 56.287 0.038 0.000 0.834 52 K CB 1.731 34.249 32.500 0.031 0.000 1.102 52 K HN -0.028 nan 8.250 nan 0.000 0.431 53 V N 2.329 122.274 119.914 0.052 0.000 2.953 53 V HA 0.377 4.498 4.120 0.001 0.000 0.304 53 V C -0.127 176.011 176.094 0.073 0.000 1.073 53 V CA -0.190 62.155 62.300 0.075 0.000 1.064 53 V CB 1.667 33.505 31.823 0.026 0.000 1.047 53 V HN 0.945 nan 8.190 nan 0.000 0.478 54 S N 1.088 116.858 115.700 0.117 0.000 2.537 54 S HA 0.634 5.105 4.470 0.001 0.000 0.271 54 S C -1.110 173.593 174.600 0.171 0.000 1.148 54 S CA -0.719 57.544 58.200 0.106 0.000 0.868 54 S CB 1.814 65.062 63.200 0.081 0.000 1.115 54 S HN 0.411 nan 8.310 nan 0.000 0.461 55 V N 1.992 121.985 119.914 0.131 0.000 2.459 55 V HA 0.489 4.610 4.120 0.001 0.000 0.295 55 V C -0.505 175.662 176.094 0.122 0.000 1.029 55 V CA -0.567 61.830 62.300 0.161 0.000 0.874 55 V CB 1.449 33.346 31.823 0.123 0.000 0.985 55 V HN 0.870 nan 8.190 nan 0.000 0.438 56 Q N 2.526 122.407 119.800 0.135 0.000 2.293 56 Q HA 0.421 4.762 4.340 0.001 0.000 0.261 56 Q C -0.410 175.672 176.000 0.135 0.000 0.960 56 Q CA -1.171 54.691 55.803 0.099 0.000 0.882 56 Q CB 1.516 30.293 28.738 0.064 0.000 1.275 56 Q HN 0.410 nan 8.270 nan 0.000 0.445 57 K N 2.260 122.733 120.400 0.123 0.000 2.326 57 K HA -0.137 4.184 4.320 0.001 0.000 0.241 57 K C -0.377 176.371 176.600 0.246 0.000 1.208 57 K CA 0.384 56.764 56.287 0.154 0.000 1.219 57 K CB -0.658 31.925 32.500 0.138 0.000 0.717 57 K HN 0.763 nan 8.250 nan 0.000 0.526 58 S N 1.855 117.668 115.700 0.190 0.000 2.625 58 S HA 0.542 5.013 4.470 0.001 0.000 0.262 58 S C 0.438 175.043 174.600 0.009 0.000 1.223 58 S CA -0.161 58.144 58.200 0.174 0.000 0.993 58 S CB 0.730 64.007 63.200 0.128 0.000 1.051 58 S HN 0.614 nan 8.310 nan 0.000 0.562 59 T N -2.009 112.502 114.554 -0.072 0.000 2.927 59 T HA 0.638 4.989 4.350 0.001 0.000 0.286 59 T C 0.392 174.998 174.700 -0.157 0.000 1.040 59 T CA -0.432 61.518 62.100 -0.250 0.000 1.010 59 T CB 1.359 69.961 68.868 -0.444 0.000 1.177 59 T HN 0.688 nan 8.240 nan 0.000 0.546 60 S N -0.549 115.024 115.700 -0.211 0.000 2.629 60 S HA 0.280 4.751 4.470 0.001 0.000 0.236 60 S C 0.302 174.739 174.600 -0.272 0.000 1.010 60 S CA -0.648 57.432 58.200 -0.200 0.000 0.981 60 S CB -0.356 62.764 63.200 -0.134 0.000 0.919 60 S HN 0.811 nan 8.310 nan 0.000 0.514 61 N N 2.368 120.858 118.700 -0.349 0.000 2.594 61 N HA 0.234 4.975 4.740 0.001 0.000 0.280 61 N C -3.333 171.851 175.510 -0.543 0.000 1.156 61 N CA -0.919 51.905 53.050 -0.377 0.000 0.831 61 N CB 1.942 40.331 38.487 -0.163 0.000 1.379 61 N HN 0.004 nan 8.380 nan 0.000 0.536 62 P HA 0.067 nan 4.420 nan 0.000 0.270 62 P C -0.623 176.046 177.300 -1.051 0.000 1.223 62 P CA -0.139 62.080 63.100 -1.469 0.000 0.785 62 P CB 1.249 31.696 31.700 -2.088 0.000 0.923 63 K N 1.735 121.729 120.400 -0.675 0.000 2.171 63 K HA 0.208 4.529 4.320 0.001 0.000 0.274 63 K C -0.260 176.158 176.600 -0.304 0.000 1.110 63 K CA -0.438 55.606 56.287 -0.404 0.000 0.952 63 K CB -0.575 31.794 32.500 -0.218 0.000 1.309 63 K HN 0.211 nan 8.250 nan 0.000 0.414 64 F N 1.816 121.633 119.950 -0.221 0.000 2.553 64 F HA 0.039 4.567 4.527 0.002 0.000 0.356 64 F C 0.782 176.513 175.800 -0.116 0.000 1.142 64 F CA 0.200 58.094 58.000 -0.177 0.000 1.322 64 F CB 0.506 39.410 39.000 -0.160 0.000 1.126 64 F HN 0.393 nan 8.300 nan 0.000 0.599 65 Q N 1.890 121.749 119.800 0.098 0.000 2.323 65 Q HA 0.529 4.870 4.340 0.001 0.000 0.271 65 Q C -1.658 174.343 176.000 0.002 0.000 1.048 65 Q CA -0.641 55.179 55.803 0.029 0.000 0.792 65 Q CB 1.929 30.669 28.738 0.004 0.000 1.280 65 Q HN 0.398 nan 8.270 nan 0.000 0.441 66 L N 1.677 122.882 121.223 -0.030 0.000 2.330 66 L HA 0.558 4.899 4.340 0.001 0.000 0.271 66 L C -0.338 176.497 176.870 -0.058 0.000 1.013 66 L CA -0.282 54.502 54.840 -0.093 0.000 0.816 66 L CB 1.938 43.876 42.059 -0.201 0.000 1.287 66 L HN 0.871 nan 8.230 nan 0.000 0.435 67 S N 1.072 116.737 115.700 -0.058 0.000 2.498 67 S HA 0.117 4.588 4.470 0.001 0.000 0.281 67 S C 0.716 175.301 174.600 -0.025 0.000 1.265 67 S CA -0.394 57.787 58.200 -0.031 0.000 1.071 67 S CB 0.169 63.356 63.200 -0.021 0.000 0.894 67 S HN 0.604 nan 8.310 nan 0.000 0.491 68 E N 1.779 121.974 120.200 -0.009 0.000 2.510 68 E HA -0.030 4.321 4.350 0.001 0.000 0.202 68 E C 0.839 177.444 176.600 0.009 0.000 1.072 68 E CA 0.880 57.282 56.400 0.002 0.000 0.883 68 E CB -0.110 29.594 29.700 0.007 0.000 0.818 68 E HN 0.921 nan 8.360 nan 0.000 0.548 69 T N -3.439 111.120 114.554 0.009 0.000 2.792 69 T HA 0.310 4.661 4.350 0.001 0.000 0.303 69 T C -0.389 174.323 174.700 0.020 0.000 1.310 69 T CA -0.941 61.170 62.100 0.017 0.000 1.007 69 T CB 0.887 69.766 68.868 0.017 0.000 1.335 69 T HN -0.085 nan 8.240 nan 0.000 0.504 70 L N 2.813 124.053 121.223 0.029 0.000 2.698 70 L HA 0.232 4.572 4.340 0.001 0.000 0.272 70 L C -1.140 175.748 176.870 0.030 0.000 1.154 70 L CA -0.714 54.148 54.840 0.037 0.000 0.964 70 L CB 0.057 42.142 42.059 0.043 0.000 1.272 70 L HN 0.690 nan 8.230 nan 0.000 0.483 71 P HA 0.135 nan 4.420 nan 0.000 0.280 71 P C -0.182 177.162 177.300 0.074 0.000 1.431 71 P CA -0.403 62.726 63.100 0.049 0.000 1.058 71 P CB 0.708 32.435 31.700 0.045 0.000 1.521 72 L N 0.253 121.509 121.223 0.055 0.000 2.805 72 L HA -0.086 4.255 4.340 0.001 0.000 0.688 72 L C -0.905 176.043 176.870 0.130 0.000 1.050 72 L CA 0.981 55.865 54.840 0.074 0.000 1.362 72 L CB -2.187 39.949 42.059 0.129 0.000 1.968 72 L HN 0.430 nan 8.230 nan 0.000 0.923 73 T N 3.787 118.373 114.554 0.053 0.000 2.861 73 T HA 0.739 5.090 4.350 0.001 0.000 0.287 73 T C -0.689 174.037 174.700 0.043 0.000 1.003 73 T CA -0.709 61.416 62.100 0.041 0.000 0.977 73 T CB 2.087 70.950 68.868 -0.007 0.000 0.996 73 T HN 0.983 nan 8.240 nan 0.000 0.448 74 L N 3.060 124.347 121.223 0.106 0.000 2.329 74 L HA 0.799 5.140 4.340 0.001 0.000 0.279 74 L C -1.208 175.741 176.870 0.131 0.000 1.014 74 L CA -0.645 54.258 54.840 0.105 0.000 0.814 74 L CB 1.658 43.825 42.059 0.180 0.000 1.257 74 L HN 1.037 nan 8.230 nan 0.000 0.424 75 Q N 5.677 125.532 119.800 0.092 0.000 2.290 75 Q HA 0.429 4.770 4.340 0.001 0.000 0.269 75 Q C -1.344 174.698 176.000 0.071 0.000 1.016 75 Q CA -0.501 55.337 55.803 0.058 0.000 0.754 75 Q CB 1.372 30.115 28.738 0.007 0.000 1.247 75 Q HN 0.767 nan 8.270 nan 0.000 0.451 76 I N 4.232 124.845 120.570 0.073 0.000 2.371 76 I HA 0.530 4.701 4.170 0.001 0.000 0.290 76 I C -1.940 174.149 176.117 -0.048 0.000 1.028 76 I CA -2.241 59.048 61.300 -0.018 0.000 1.345 76 I CB 1.693 39.644 38.000 -0.082 0.000 1.407 76 I HN 0.620 nan 8.210 nan 0.000 0.501 77 P HA -0.001 nan 4.420 nan 0.000 0.257 77 P C -0.237 177.057 177.300 -0.009 0.000 1.241 77 P CA 0.576 63.652 63.100 -0.039 0.000 0.816 77 P CB 0.320 31.991 31.700 -0.048 0.000 1.150 78 Q N 0.549 120.364 119.800 0.024 0.000 3.990 78 Q HA 0.149 4.490 4.340 0.001 0.000 0.175 78 Q C -1.406 174.674 176.000 0.134 0.000 0.875 78 Q CA -0.467 55.369 55.803 0.054 0.000 0.761 78 Q CB 0.181 28.940 28.738 0.035 0.000 1.491 78 Q HN -0.213 nan 8.270 nan 0.000 0.457 79 V N 1.885 121.872 119.914 0.122 0.000 3.083 79 V HA 0.271 4.392 4.120 0.001 0.000 0.303 79 V C 0.269 176.422 176.094 0.098 0.000 1.151 79 V CA 1.388 63.793 62.300 0.175 0.000 1.275 79 V CB 1.217 33.107 31.823 0.112 0.000 0.950 79 V HN 0.792 nan 8.190 nan 0.000 0.506 80 S N 2.962 118.682 115.700 0.034 0.000 2.537 80 S HA 0.405 4.876 4.470 0.001 0.000 0.271 80 S C 0.255 174.748 174.600 -0.178 0.000 1.148 80 S CA -0.795 57.292 58.200 -0.189 0.000 0.868 80 S CB 1.339 64.302 63.200 -0.394 0.000 1.115 80 S HN 0.519 nan 8.310 nan 0.000 0.461 81 L N 2.954 124.104 121.223 -0.122 0.000 2.189 81 L HA -0.167 4.173 4.340 0.001 0.000 0.214 81 L C 2.662 179.482 176.870 -0.083 0.000 1.097 81 L CA 1.867 56.673 54.840 -0.057 0.000 0.764 81 L CB -0.456 41.578 42.059 -0.041 0.000 0.900 81 L HN 0.845 nan 8.230 nan 0.000 0.436 82 Q N -0.857 118.798 119.800 -0.241 0.000 2.369 82 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 82 Q C 1.342 177.257 176.000 -0.143 0.000 0.963 82 Q CA 1.240 56.894 55.803 -0.247 0.000 0.894 82 Q CB -0.160 28.369 28.738 -0.349 0.000 0.965 82 Q HN 0.384 nan 8.270 nan 0.000 0.475 83 F N 0.926 120.938 119.950 0.102 0.000 2.727 83 F HA 0.465 4.993 4.527 0.002 0.000 0.302 83 F C 0.853 176.872 175.800 0.365 0.000 1.097 83 F CA -0.984 57.123 58.000 0.178 0.000 1.330 83 F CB -0.157 38.864 39.000 0.034 0.000 1.084 83 F HN 0.052 nan 8.300 nan 0.000 0.578 84 A N 0.350 123.393 122.820 0.372 0.000 2.388 84 A HA 0.676 4.997 4.320 0.001 0.000 0.257 84 A C 0.806 178.567 177.584 0.295 0.000 1.095 84 A CA 0.734 52.988 52.037 0.362 0.000 0.791 84 A CB -0.207 18.913 19.000 0.199 0.000 1.029 84 A HN 0.539 nan 8.150 nan 0.000 0.489 85 G N -0.161 108.763 108.800 0.207 0.000 2.455 85 G HA2 0.587 4.548 3.960 0.001 0.000 0.223 85 G HA3 0.587 4.548 3.960 0.001 0.000 0.223 85 G C -0.502 174.161 174.900 -0.395 0.000 1.226 85 G CA 0.361 45.409 45.100 -0.087 0.000 0.948 85 G HN 2.036 nan 8.290 nan 0.000 0.478 86 S N -1.799 113.411 115.700 -0.816 0.000 2.656 86 S HA 0.962 5.433 4.470 0.001 0.000 0.273 86 S C -0.213 173.705 174.600 -1.137 0.000 1.168 86 S CA 0.181 57.747 58.200 -1.057 0.000 0.817 86 S CB 1.626 64.572 63.200 -0.424 0.000 1.146 86 S HN 2.473 nan 8.310 nan 0.000 0.475 87 G N -0.026 108.335 108.800 -0.732 0.000 2.623 87 G HA2 0.575 4.536 3.960 0.001 0.000 0.290 87 G HA3 0.575 4.536 3.960 0.001 0.000 0.290 87 G C -2.171 172.673 174.900 -0.094 0.000 1.437 87 G CA -0.874 44.051 45.100 -0.293 0.000 0.798 87 G HN 0.682 nan 8.290 nan 0.000 0.488 88 N N -0.436 118.221 118.700 -0.071 0.000 2.370 88 N HA 0.469 5.209 4.740 0.001 0.000 0.303 88 N C -1.329 174.146 175.510 -0.058 0.000 1.103 88 N CA -0.527 52.480 53.050 -0.071 0.000 0.848 88 N CB 2.962 41.284 38.487 -0.275 0.000 1.235 88 N HN 0.429 nan 8.380 nan 0.000 0.496 89 L N 1.486 122.684 121.223 -0.043 0.000 2.301 89 L HA 0.364 4.705 4.340 0.001 0.000 0.278 89 L C -0.444 176.373 176.870 -0.087 0.000 1.022 89 L CA -0.343 54.428 54.840 -0.115 0.000 0.854 89 L CB 0.585 42.444 42.059 -0.333 0.000 1.226 89 L HN 0.475 nan 8.230 nan 0.000 0.429 90 T N 3.829 118.320 114.554 -0.106 0.000 2.780 90 T HA 0.568 4.918 4.350 0.001 0.000 0.294 90 T C -0.290 174.331 174.700 -0.132 0.000 0.949 90 T CA -0.614 61.424 62.100 -0.104 0.000 1.074 90 T CB 1.354 70.129 68.868 -0.155 0.000 0.910 90 T HN 0.251 nan 8.240 nan 0.000 0.501 91 L N 3.000 124.171 121.223 -0.087 0.000 2.362 91 L HA 0.676 5.017 4.340 0.001 0.000 0.271 91 L C 0.346 177.163 176.870 -0.088 0.000 1.002 91 L CA -0.451 54.325 54.840 -0.107 0.000 0.818 91 L CB 2.003 44.026 42.059 -0.061 0.000 1.298 91 L HN 0.853 nan 8.230 nan 0.000 0.420 92 T N 2.140 116.629 114.554 -0.110 0.000 2.893 92 T HA 0.401 4.752 4.350 0.001 0.000 0.291 92 T C 0.460 175.122 174.700 -0.064 0.000 1.028 92 T CA -0.754 61.295 62.100 -0.086 0.000 0.995 92 T CB 1.569 70.372 68.868 -0.109 0.000 1.051 92 T HN 0.569 nan 8.240 nan 0.000 0.470 93 L N 2.553 123.747 121.223 -0.048 0.000 4.413 93 L HA -0.323 4.018 4.340 0.001 0.000 0.499 93 L C 0.615 177.469 176.870 -0.027 0.000 1.023 93 L CA 0.176 54.995 54.840 -0.035 0.000 0.676 93 L CB -0.905 41.133 42.059 -0.036 0.000 1.640 93 L HN 0.767 nan 8.230 nan 0.000 0.760 94 D N 0.039 120.425 120.400 -0.023 0.000 2.092 94 D HA -0.229 4.411 4.640 0.001 0.000 0.193 94 D C 1.902 178.196 176.300 -0.011 0.000 0.994 94 D CA 2.074 56.066 54.000 -0.013 0.000 0.828 94 D CB -0.040 40.755 40.800 -0.008 0.000 0.963 94 D HN 0.697 nan 8.370 nan 0.000 0.450 95 R N -1.531 118.961 120.500 -0.013 0.000 2.700 95 R HA 0.332 4.673 4.340 0.001 0.000 0.151 95 R C 0.816 177.108 176.300 -0.014 0.000 0.918 95 R CA 0.599 56.692 56.100 -0.012 0.000 1.891 95 R CB 0.266 30.562 30.300 -0.007 0.000 1.667 95 R HN 0.304 nan 8.270 nan 0.000 0.523 96 G N 1.360 110.151 108.800 -0.014 0.000 2.871 96 G HA2 0.559 4.520 3.960 0.001 0.000 0.282 96 G HA3 0.559 4.520 3.960 0.001 0.000 0.282 96 G C -1.371 173.518 174.900 -0.018 0.000 1.212 96 G CA -0.828 44.263 45.100 -0.015 0.000 0.812 96 G HN -0.011 nan 8.290 nan 0.000 0.547 97 I N 1.633 122.197 120.570 -0.011 0.000 2.291 97 I HA 0.327 4.497 4.170 0.001 0.000 0.290 97 I C -0.081 176.052 176.117 0.027 0.000 1.050 97 I CA -0.205 61.090 61.300 -0.007 0.000 1.245 97 I CB 1.277 39.271 38.000 -0.010 0.000 1.405 97 I HN 0.184 nan 8.210 nan 0.000 0.478 98 L N 7.699 128.934 121.223 0.021 0.000 2.371 98 L HA 0.346 4.687 4.340 0.001 0.000 0.272 98 L C -0.804 176.126 176.870 0.100 0.000 1.124 98 L CA -0.157 54.702 54.840 0.032 0.000 0.816 98 L CB 0.867 42.929 42.059 0.005 0.000 1.129 98 L HN 0.530 nan 8.230 nan 0.000 0.448 99 Y N 3.918 124.187 120.300 -0.050 0.000 2.615 99 Y HA 0.592 5.143 4.550 0.001 0.000 0.341 99 Y C -1.662 174.209 175.900 -0.048 0.000 1.089 99 Y CA -1.264 56.797 58.100 -0.064 0.000 1.049 99 Y CB 1.533 39.959 38.460 -0.055 0.000 1.296 99 Y HN 0.528 nan 8.280 nan 0.000 0.470 100 Q N 2.556 122.593 119.800 0.395 0.000 2.315 100 Q HA 0.296 4.637 4.340 0.001 0.000 0.273 100 Q C -1.710 174.495 176.000 0.343 0.000 1.053 100 Q CA -0.643 55.269 55.803 0.182 0.000 0.817 100 Q CB 2.810 31.619 28.738 0.117 0.000 1.326 100 Q HN 0.983 nan 8.270 nan 0.000 0.423 101 E N 0.919 121.260 120.200 0.236 0.000 2.214 101 E HA 0.651 5.001 4.350 0.001 0.000 0.274 101 E C -1.278 175.406 176.600 0.140 0.000 0.977 101 E CA -0.643 55.897 56.400 0.232 0.000 0.827 101 E CB 1.707 31.524 29.700 0.195 0.000 1.130 101 E HN 0.241 nan 8.360 nan 0.000 0.394 102 V N 4.459 124.404 119.914 0.051 0.000 2.686 102 V HA 0.414 4.535 4.120 0.001 0.000 0.306 102 V C -0.969 175.090 176.094 -0.059 0.000 1.065 102 V CA -0.726 61.554 62.300 -0.034 0.000 0.894 102 V CB 2.026 33.729 31.823 -0.199 0.000 1.004 102 V HN 0.724 nan 8.190 nan 0.000 0.424 103 N N 4.229 123.004 118.700 0.125 0.000 2.357 103 N HA 0.707 5.448 4.740 0.001 0.000 0.284 103 N C -1.677 174.099 175.510 0.444 0.000 1.236 103 N CA -0.650 52.499 53.050 0.165 0.000 0.774 103 N CB 3.231 41.737 38.487 0.031 0.000 1.534 103 N HN 0.485 nan 8.380 nan 0.000 0.478 104 L N 0.824 122.272 121.223 0.375 0.000 2.482 104 L HA 0.449 4.789 4.340 0.001 0.000 0.269 104 L C -1.287 175.694 176.870 0.185 0.000 0.967 104 L CA -0.750 54.313 54.840 0.371 0.000 0.851 104 L CB 1.562 44.031 42.059 0.683 0.000 1.242 104 L HN 0.414 nan 8.230 nan 0.000 0.404 105 V N 5.234 125.156 119.914 0.013 0.000 2.459 105 V HA 0.819 4.940 4.120 0.001 0.000 0.295 105 V C -1.144 175.020 176.094 0.117 0.000 1.029 105 V CA -0.287 62.049 62.300 0.059 0.000 0.874 105 V CB 1.855 33.724 31.823 0.078 0.000 0.985 105 V HN 0.532 nan 8.190 nan 0.000 0.438 106 V N 7.484 127.472 119.914 0.124 0.000 2.459 106 V HA 0.530 4.651 4.120 0.001 0.000 0.295 106 V C 0.052 176.199 176.094 0.087 0.000 1.029 106 V CA -0.445 61.918 62.300 0.106 0.000 0.874 106 V CB 1.575 33.449 31.823 0.086 0.000 0.985 106 V HN 1.050 nan 8.190 nan 0.000 0.438 107 M N 4.754 124.402 119.600 0.079 0.000 2.364 107 M HA 0.565 5.046 4.480 0.001 0.000 0.334 107 M C -0.750 175.573 176.300 0.037 0.000 1.107 107 M CA -0.442 54.895 55.300 0.061 0.000 0.988 107 M CB 1.377 34.017 32.600 0.066 0.000 1.673 107 M HN 0.629 nan 8.290 nan 0.000 0.441 108 K N 4.599 125.014 120.400 0.025 0.000 2.613 108 K HA 0.506 4.827 4.320 0.001 0.000 0.248 108 K C -2.110 174.493 176.600 0.005 0.000 0.959 108 K CA -0.577 55.716 56.287 0.010 0.000 0.855 108 K CB 1.551 34.049 32.500 -0.003 0.000 1.143 108 K HN 0.603 nan 8.250 nan 0.000 0.437 109 V N 3.535 123.453 119.914 0.006 0.000 2.394 109 V HA 0.455 4.576 4.120 0.001 0.000 0.282 109 V C 0.039 176.126 176.094 -0.013 0.000 1.031 109 V CA -0.486 61.814 62.300 0.000 0.000 0.881 109 V CB 1.121 32.954 31.823 0.016 0.000 0.982 109 V HN 0.948 nan 8.190 nan 0.000 0.451 110 T N 1.529 116.065 114.554 -0.030 0.000 2.883 110 T HA 0.556 4.907 4.350 0.001 0.000 0.301 110 T C -0.897 173.762 174.700 -0.067 0.000 1.158 110 T CA -0.779 61.298 62.100 -0.039 0.000 1.007 110 T CB 2.149 70.997 68.868 -0.035 0.000 1.186 110 T HN 0.548 nan 8.240 nan 0.000 0.499 111 Q N 1.655 121.415 119.800 -0.066 0.000 2.571 111 Q HA 0.369 4.710 4.340 0.001 0.000 0.243 111 Q C -1.957 174.007 176.000 -0.059 0.000 1.055 111 Q CA -2.328 53.426 55.803 -0.081 0.000 0.815 111 Q CB 1.193 29.887 28.738 -0.074 0.000 1.151 111 Q HN 0.505 nan 8.270 nan 0.000 0.519 112 P HA -0.013 nan 4.420 nan 0.000 0.225 112 P C -0.757 176.520 177.300 -0.040 0.000 1.156 112 P CA 0.949 64.022 63.100 -0.045 0.000 0.787 112 P CB 0.401 32.074 31.700 -0.046 0.000 0.802 113 D N -2.217 118.156 120.400 -0.045 0.000 3.948 113 D HA 0.140 4.781 4.640 0.001 0.000 0.338 113 D C -0.282 175.992 176.300 -0.045 0.000 1.541 113 D CA -0.205 53.773 54.000 -0.038 0.000 0.973 113 D CB -0.628 40.151 40.800 -0.034 0.000 1.449 113 D HN -0.180 nan 8.370 nan 0.000 0.624 114 S N -1.770 113.905 115.700 -0.042 0.000 2.855 114 S HA 0.341 4.812 4.470 0.001 0.000 0.249 114 S C 0.018 174.584 174.600 -0.056 0.000 1.033 114 S CA -0.457 57.713 58.200 -0.049 0.000 1.038 114 S CB -0.465 62.715 63.200 -0.032 0.000 0.960 114 S HN 0.318 nan 8.310 nan 0.000 0.548 115 N N 1.544 120.208 118.700 -0.059 0.000 2.407 115 N HA 0.209 4.950 4.740 0.001 0.000 0.182 115 N C -0.330 175.128 175.510 -0.087 0.000 1.079 115 N CA 0.660 53.674 53.050 -0.059 0.000 0.882 115 N CB 0.764 39.226 38.487 -0.042 0.000 1.106 115 N HN 0.384 nan 8.380 nan 0.000 0.461 116 T N 0.543 115.042 114.554 -0.090 0.000 2.859 116 T HA 0.578 4.928 4.350 0.001 0.000 0.281 116 T C -0.976 173.631 174.700 -0.155 0.000 1.005 116 T CA -0.452 61.581 62.100 -0.112 0.000 1.025 116 T CB 2.177 70.998 68.868 -0.078 0.000 0.977 116 T HN -0.092 nan 8.240 nan 0.000 0.458 117 L N 2.817 123.920 121.223 -0.200 0.000 2.439 117 L HA 0.648 4.989 4.340 0.001 0.000 0.270 117 L C -0.802 175.962 176.870 -0.176 0.000 0.972 117 L CA 0.015 54.702 54.840 -0.255 0.000 0.836 117 L CB 1.877 43.652 42.059 -0.473 0.000 1.255 117 L HN 0.760 nan 8.230 nan 0.000 0.404 118 T N 2.325 116.808 114.554 -0.119 0.000 2.907 118 T HA 0.590 4.941 4.350 0.001 0.000 0.292 118 T C -1.339 173.333 174.700 -0.047 0.000 1.043 118 T CA -0.603 61.452 62.100 -0.076 0.000 1.003 118 T CB 1.657 70.491 68.868 -0.057 0.000 1.084 118 T HN 0.714 nan 8.240 nan 0.000 0.483 119 c N 3.401 121.986 118.600 -0.026 0.000 2.481 119 c HA 0.739 5.310 4.570 0.001 0.000 0.324 119 c C -1.281 172.811 174.090 0.004 0.000 1.170 119 c CA -0.362 55.965 56.329 -0.004 0.000 1.361 119 c CB -0.155 42.361 42.510 0.010 0.000 1.977 119 c HN 1.048 nan 8.230 nan 0.000 0.459 120 E N 4.195 124.401 120.200 0.009 0.000 2.340 120 E HA 0.742 5.092 4.350 0.001 0.000 0.273 120 E C -1.710 174.906 176.600 0.027 0.000 0.891 120 E CA -0.814 55.594 56.400 0.014 0.000 0.757 120 E CB 2.260 31.965 29.700 0.008 0.000 1.231 120 E HN 0.442 nan 8.360 nan 0.000 0.439 121 V N 2.429 122.365 119.914 0.037 0.000 2.864 121 V HA 0.663 4.784 4.120 0.001 0.000 0.314 121 V C -1.131 174.995 176.094 0.055 0.000 1.073 121 V CA -0.732 61.602 62.300 0.057 0.000 0.956 121 V CB 2.073 33.940 31.823 0.072 0.000 1.023 121 V HN 0.824 nan 8.190 nan 0.000 0.435 122 M N 3.353 122.993 119.600 0.066 0.000 2.433 122 M HA 0.785 5.266 4.480 0.001 0.000 0.290 122 M C -0.365 175.982 176.300 0.078 0.000 1.173 122 M CA 0.510 55.846 55.300 0.060 0.000 0.905 122 M CB 2.300 34.928 32.600 0.047 0.000 1.692 122 M HN 1.140 nan 8.290 nan 0.000 0.462 123 G N 2.900 111.740 108.800 0.066 0.000 2.353 123 G HA2 0.039 4.000 3.960 0.001 0.000 0.615 123 G HA3 0.039 4.000 3.960 0.001 0.000 0.615 123 G C -3.362 171.568 174.900 0.050 0.000 1.280 123 G CA -1.210 43.929 45.100 0.065 0.000 1.000 123 G HN 0.422 nan 8.290 nan 0.000 0.516 124 P HA 0.278 nan 4.420 nan 0.000 0.266 124 P C 0.236 177.575 177.300 0.065 0.000 1.419 124 P CA 0.609 63.727 63.100 0.030 0.000 1.112 124 P CB -0.390 31.311 31.700 0.001 0.000 1.438 125 T N -0.340 114.257 114.554 0.072 0.000 2.823 125 T HA 0.448 4.799 4.350 0.001 0.000 0.279 125 T C 0.339 175.083 174.700 0.073 0.000 0.998 125 T CA -0.705 61.453 62.100 0.097 0.000 0.994 125 T CB 0.856 69.785 68.868 0.102 0.000 0.960 125 T HN 0.046 nan 8.240 nan 0.000 0.448 126 S N 3.517 119.265 115.700 0.079 0.000 2.589 126 S HA 0.250 4.721 4.470 0.001 0.000 0.265 126 S C -1.174 173.454 174.600 0.046 0.000 1.342 126 S CA -0.939 57.295 58.200 0.057 0.000 1.005 126 S CB 0.392 63.626 63.200 0.057 0.000 0.909 126 S HN 0.755 nan 8.310 nan 0.000 0.555 127 P HA 0.098 nan 4.420 nan 0.000 0.255 127 P C -0.284 177.031 177.300 0.026 0.000 1.248 127 P CA 0.286 63.403 63.100 0.029 0.000 0.807 127 P CB -0.147 31.567 31.700 0.024 0.000 1.150 128 K N -0.199 120.217 120.400 0.027 0.000 3.109 128 K HA 0.506 4.827 4.320 0.001 0.000 0.214 128 K C -0.107 176.508 176.600 0.024 0.000 1.196 128 K CA -0.342 55.959 56.287 0.022 0.000 1.115 128 K CB 0.041 32.553 32.500 0.021 0.000 1.103 128 K HN 0.004 nan 8.250 nan 0.000 0.467 129 M N 2.448 122.064 119.600 0.027 0.000 2.267 129 M HA 0.385 4.866 4.480 0.001 0.000 0.289 129 M C -1.219 175.097 176.300 0.026 0.000 1.043 129 M CA -0.611 54.706 55.300 0.029 0.000 0.928 129 M CB 2.302 34.931 32.600 0.048 0.000 1.613 129 M HN 0.327 nan 8.290 nan 0.000 0.450 130 R N 3.142 123.653 120.500 0.019 0.000 2.837 130 R HA 0.800 5.140 4.340 0.001 0.000 0.271 130 R C -1.687 174.625 176.300 0.020 0.000 0.993 130 R CA -1.009 55.103 56.100 0.020 0.000 0.931 130 R CB 1.939 32.249 30.300 0.017 0.000 1.206 130 R HN 0.610 nan 8.270 nan 0.000 0.474 131 L N 2.112 123.350 121.223 0.025 0.000 2.325 131 L HA 0.598 4.939 4.340 0.001 0.000 0.278 131 L C -0.678 176.211 176.870 0.032 0.000 1.023 131 L CA -1.088 53.768 54.840 0.028 0.000 0.811 131 L CB 1.649 43.726 42.059 0.030 0.000 1.249 131 L HN 0.552 nan 8.230 nan 0.000 0.431 132 I N 4.055 124.648 120.570 0.039 0.000 2.534 132 I HA 0.349 4.519 4.170 0.001 0.000 0.288 132 I C -0.931 175.234 176.117 0.080 0.000 1.077 132 I CA -0.282 61.050 61.300 0.052 0.000 1.051 132 I CB 2.414 40.436 38.000 0.036 0.000 1.234 132 I HN 0.366 nan 8.210 nan 0.000 0.425 133 L N 6.742 128.035 121.223 0.117 0.000 2.298 133 L HA 0.549 4.890 4.340 0.001 0.000 0.284 133 L C -0.370 176.667 176.870 0.278 0.000 1.013 133 L CA -0.388 54.580 54.840 0.213 0.000 0.824 133 L CB 1.264 43.428 42.059 0.175 0.000 1.221 133 L HN 0.563 nan 8.230 nan 0.000 0.418 134 K N 2.415 122.961 120.400 0.243 0.000 2.400 134 K HA 0.456 4.776 4.320 0.001 0.000 0.246 134 K C -1.176 175.303 176.600 -0.202 0.000 0.995 134 K CA -0.884 55.427 56.287 0.040 0.000 0.840 134 K CB 2.708 35.203 32.500 -0.009 0.000 1.293 134 K HN 0.456 nan 8.250 nan 0.000 0.445 135 Q N 1.156 120.663 119.800 -0.488 0.000 2.230 135 Q HA 0.042 4.383 4.340 0.001 0.000 0.248 135 Q C 0.659 176.432 176.000 -0.379 0.000 0.915 135 Q CA 0.211 55.531 55.803 -0.805 0.000 0.900 135 Q CB 1.556 29.809 28.738 -0.807 0.000 1.229 135 Q HN 0.621 nan 8.270 nan 0.000 0.439 136 E N 1.789 121.811 120.200 -0.296 0.000 2.240 136 E HA -0.408 3.942 4.350 0.001 0.000 0.236 136 E C 0.481 177.010 176.600 -0.118 0.000 1.085 136 E CA 2.112 58.425 56.400 -0.145 0.000 0.979 136 E CB 0.130 29.769 29.700 -0.102 0.000 0.845 136 E HN 0.539 nan 8.360 nan 0.000 0.483 137 N N -0.621 118.004 118.700 -0.125 0.000 2.171 137 N HA 0.083 4.823 4.740 0.001 0.000 0.212 137 N C -0.218 175.240 175.510 -0.086 0.000 1.184 137 N CA 0.064 53.062 53.050 -0.087 0.000 0.888 137 N CB 0.695 39.141 38.487 -0.069 0.000 1.038 137 N HN 0.223 nan 8.380 nan 0.000 0.517 138 Q N 0.013 119.744 119.800 -0.115 0.000 2.226 138 Q HA 0.207 4.548 4.340 0.001 0.000 0.171 138 Q C -0.034 175.912 176.000 -0.090 0.000 1.077 138 Q CA -0.226 55.511 55.803 -0.110 0.000 1.135 138 Q CB 0.747 29.395 28.738 -0.150 0.000 1.413 138 Q HN 0.014 nan 8.270 nan 0.000 0.589 139 E N -0.225 119.928 120.200 -0.079 0.000 2.239 139 E HA 0.423 4.774 4.350 0.001 0.000 0.261 139 E C -1.105 175.473 176.600 -0.036 0.000 1.016 139 E CA -0.585 55.786 56.400 -0.048 0.000 0.882 139 E CB 1.384 31.064 29.700 -0.034 0.000 1.190 139 E HN 0.609 nan 8.360 nan 0.000 0.415 140 A N 1.673 124.487 122.820 -0.009 0.000 2.524 140 A HA 0.036 4.357 4.320 0.001 0.000 0.250 140 A C 1.127 178.732 177.584 0.035 0.000 1.078 140 A CA 0.215 52.263 52.037 0.018 0.000 0.761 140 A CB 0.156 19.168 19.000 0.020 0.000 1.012 140 A HN 0.537 nan 8.150 nan 0.000 0.500 141 R N 2.573 123.118 120.500 0.076 0.000 2.052 141 R HA 0.097 4.437 4.340 0.001 0.000 0.224 141 R C 0.164 176.524 176.300 0.099 0.000 1.149 141 R CA 1.581 57.747 56.100 0.111 0.000 0.962 141 R CB -0.270 30.167 30.300 0.228 0.000 0.856 141 R HN 0.490 nan 8.270 nan 0.000 0.433 142 V N 0.508 120.486 119.914 0.106 0.000 2.483 142 V HA 0.462 4.583 4.120 0.001 0.000 0.295 142 V C -0.694 175.434 176.094 0.057 0.000 1.035 142 V CA -0.477 61.866 62.300 0.071 0.000 0.896 142 V CB 1.604 33.467 31.823 0.067 0.000 0.986 142 V HN 0.340 nan 8.190 nan 0.000 0.447 143 S N 5.013 120.737 115.700 0.040 0.000 2.381 143 S HA 0.556 5.027 4.470 0.001 0.000 0.193 143 S C -0.669 173.946 174.600 0.025 0.000 1.287 143 S CA -0.732 57.487 58.200 0.032 0.000 1.199 143 S CB 0.263 63.478 63.200 0.025 0.000 1.214 143 S HN 0.735 nan 8.310 nan 0.000 0.444 144 R N 1.656 122.171 120.500 0.025 0.000 2.668 144 R HA 0.449 4.790 4.340 0.001 0.000 0.279 144 R C -0.021 176.291 176.300 0.020 0.000 0.976 144 R CA -0.512 55.600 56.100 0.020 0.000 0.978 144 R CB 1.112 31.423 30.300 0.018 0.000 1.133 144 R HN 0.603 nan 8.270 nan 0.000 0.484 145 Q N 2.164 121.975 119.800 0.018 0.000 3.035 145 Q HA 0.143 4.484 4.340 0.001 0.000 0.354 145 Q C -0.948 175.064 176.000 0.019 0.000 1.247 145 Q CA 0.099 55.913 55.803 0.019 0.000 1.068 145 Q CB 0.344 29.092 28.738 0.017 0.000 1.424 145 Q HN 0.535 nan 8.270 nan 0.000 0.486 146 E N -0.396 119.816 120.200 0.020 0.000 2.440 146 E HA 0.331 4.682 4.350 0.001 0.000 0.263 146 E C -0.379 176.235 176.600 0.024 0.000 0.938 146 E CA -0.784 55.627 56.400 0.020 0.000 0.831 146 E CB 1.290 30.999 29.700 0.015 0.000 1.456 146 E HN -0.003 nan 8.360 nan 0.000 0.427 147 K N -0.052 120.361 120.400 0.022 0.000 2.373 147 K HA 0.274 4.595 4.320 0.001 0.000 0.200 147 K C -0.722 175.891 176.600 0.021 0.000 1.054 147 K CA 0.135 56.438 56.287 0.027 0.000 1.065 147 K CB 1.508 34.025 32.500 0.028 0.000 0.886 147 K HN 0.096 nan 8.250 nan 0.000 0.546 148 V N 2.866 122.788 119.914 0.014 0.000 2.532 148 V HA 0.374 4.494 4.120 0.001 0.000 0.294 148 V C -1.150 174.946 176.094 0.003 0.000 1.036 148 V CA -0.874 61.430 62.300 0.007 0.000 0.876 148 V CB 1.175 33.000 31.823 0.002 0.000 1.012 148 V HN 0.164 nan 8.190 nan 0.000 0.432 149 I N 3.200 123.772 120.570 0.002 0.000 2.707 149 I HA 0.730 4.901 4.170 0.001 0.000 0.309 149 I C -0.733 175.373 176.117 -0.019 0.000 1.001 149 I CA -0.541 60.758 61.300 -0.001 0.000 1.129 149 I CB 1.967 39.973 38.000 0.010 0.000 1.308 149 I HN 0.617 nan 8.210 nan 0.000 0.466 150 Q N 2.936 122.720 119.800 -0.028 0.000 2.423 150 Q HA 0.639 4.980 4.340 0.001 0.000 0.278 150 Q C -2.086 173.870 176.000 -0.072 0.000 1.097 150 Q CA -0.731 55.039 55.803 -0.055 0.000 0.809 150 Q CB 3.332 32.043 28.738 -0.045 0.000 1.391 150 Q HN 0.717 nan 8.270 nan 0.000 0.428 151 V N 2.991 122.828 119.914 -0.129 0.000 2.623 151 V HA 0.240 4.360 4.120 0.001 0.000 0.304 151 V C -0.689 175.304 176.094 -0.168 0.000 1.054 151 V CA -0.794 61.411 62.300 -0.158 0.000 0.882 151 V CB 2.012 33.673 31.823 -0.269 0.000 1.002 151 V HN 0.684 nan 8.190 nan 0.000 0.424 152 Q N 2.892 122.632 119.800 -0.099 0.000 2.288 152 Q HA 0.529 4.870 4.340 0.001 0.000 0.258 152 Q C 0.606 176.565 176.000 -0.068 0.000 0.957 152 Q CA 0.450 56.210 55.803 -0.072 0.000 0.919 152 Q CB 1.232 29.948 28.738 -0.036 0.000 1.185 152 Q HN 1.209 nan 8.270 nan 0.000 0.408 153 A N 5.436 128.212 122.820 -0.074 0.000 1.999 153 A HA -0.140 4.181 4.320 0.001 0.000 0.261 153 A C -1.832 175.727 177.584 -0.041 0.000 1.316 153 A CA -0.036 51.968 52.037 -0.054 0.000 0.752 153 A CB -1.438 17.552 19.000 -0.016 0.000 1.166 153 A HN 0.487 nan 8.150 nan 0.000 0.311 154 P HA 0.201 nan 4.420 nan 0.000 0.266 154 P C 0.076 177.475 177.300 0.165 0.000 1.195 154 P CA 0.222 63.255 63.100 -0.111 0.000 0.768 154 P CB 0.521 31.859 31.700 -0.603 0.000 0.838 155 E N 1.027 121.478 120.200 0.418 0.000 2.413 155 E HA 0.285 4.636 4.350 0.001 0.000 0.263 155 E C 0.530 177.342 176.600 0.354 0.000 1.015 155 E CA -0.023 56.559 56.400 0.304 0.000 0.916 155 E CB 0.165 30.012 29.700 0.244 0.000 0.947 155 E HN 0.482 nan 8.360 nan 0.000 0.440 156 A N 2.366 125.309 122.820 0.205 0.000 2.507 156 A HA 0.503 4.824 4.320 0.001 0.000 0.235 156 A C 0.797 178.495 177.584 0.190 0.000 1.070 156 A CA 0.786 52.930 52.037 0.177 0.000 0.768 156 A CB -0.147 18.911 19.000 0.097 0.000 1.011 156 A HN 0.723 nan 8.150 nan 0.000 0.502 157 G N -1.217 107.694 108.800 0.185 0.000 2.325 157 G HA2 0.335 4.296 3.960 0.001 0.000 0.285 157 G HA3 0.335 4.296 3.960 0.001 0.000 0.285 157 G C -1.078 173.906 174.900 0.140 0.000 1.303 157 G CA -0.295 44.865 45.100 0.100 0.000 0.970 157 G HN 1.401 nan 8.290 nan 0.000 0.490 158 V N 0.793 120.718 119.914 0.018 0.000 2.364 158 V HA 0.546 4.667 4.120 0.001 0.000 0.272 158 V C -0.285 175.819 176.094 0.016 0.000 1.036 158 V CA -0.080 62.255 62.300 0.058 0.000 0.880 158 V CB 0.751 32.575 31.823 0.003 0.000 0.991 158 V HN 0.555 nan 8.190 nan 0.000 0.460 159 W N 3.117 124.415 121.300 -0.002 0.000 2.415 159 W HA 0.603 5.263 4.660 0.001 0.000 0.355 159 W C 0.299 176.817 176.519 -0.003 0.000 1.161 159 W CA -0.220 57.123 57.345 -0.002 0.000 1.315 159 W CB 1.004 30.462 29.460 -0.002 0.000 1.261 159 W HN 0.474 nan 8.180 nan 0.000 0.636 160 Q N 1.403 121.330 119.800 0.212 0.000 2.387 160 Q HA 0.601 4.941 4.340 0.001 0.000 0.273 160 Q C -1.451 174.632 176.000 0.139 0.000 1.089 160 Q CA -0.761 55.117 55.803 0.125 0.000 0.824 160 Q CB 2.294 31.060 28.738 0.047 0.000 1.367 160 Q HN 0.637 nan 8.270 nan 0.000 0.443 161 c N 4.829 123.486 118.600 0.095 0.000 2.408 161 c HA 0.783 5.354 4.570 0.001 0.000 0.321 161 c C -1.159 172.960 174.090 0.049 0.000 1.245 161 c CA -0.461 55.917 56.329 0.081 0.000 1.523 161 c CB -0.326 42.225 42.510 0.070 0.000 2.178 161 c HN 0.809 nan 8.230 nan 0.000 0.488 162 L N 5.935 127.181 121.223 0.039 0.000 2.354 162 L HA 0.655 4.995 4.340 0.001 0.000 0.264 162 L C -0.809 176.066 176.870 0.008 0.000 1.008 162 L CA -0.847 54.002 54.840 0.014 0.000 0.819 162 L CB 1.562 43.624 42.059 0.005 0.000 1.339 162 L HN 0.476 nan 8.230 nan 0.000 0.420 163 L N 2.747 123.961 121.223 -0.016 0.000 2.325 163 L HA 0.642 4.983 4.340 0.001 0.000 0.281 163 L C -0.541 176.288 176.870 -0.068 0.000 1.004 163 L CA 0.198 55.023 54.840 -0.025 0.000 0.823 163 L CB 1.588 43.636 42.059 -0.019 0.000 1.236 163 L HN 0.963 nan 8.230 nan 0.000 0.415 164 S N 3.848 119.525 115.700 -0.040 0.000 2.548 164 S HA 0.610 5.081 4.470 0.001 0.000 0.286 164 S C -0.951 173.633 174.600 -0.028 0.000 1.098 164 S CA -0.769 57.402 58.200 -0.048 0.000 0.930 164 S CB 2.654 65.837 63.200 -0.030 0.000 1.070 164 S HN 0.689 nan 8.310 nan 0.000 0.480 165 E N 1.750 121.930 120.200 -0.033 0.000 2.218 165 E HA 0.508 4.859 4.350 0.001 0.000 0.263 165 E C 0.795 177.390 176.600 -0.009 0.000 0.879 165 E CA 0.066 56.461 56.400 -0.008 0.000 0.762 165 E CB 1.018 30.723 29.700 0.009 0.000 1.166 165 E HN 1.292 nan 8.360 nan 0.000 0.415 166 G N 5.396 114.196 108.800 -0.001 0.000 2.591 166 G HA2 -0.357 3.604 3.960 0.001 0.000 0.298 166 G HA3 -0.357 3.604 3.960 0.001 0.000 0.298 166 G C 0.475 175.371 174.900 -0.007 0.000 1.195 166 G CA 0.639 45.739 45.100 -0.001 0.000 0.989 166 G HN 0.669 nan 8.290 nan 0.000 0.551 167 E N 1.519 121.714 120.200 -0.008 0.000 2.463 167 E HA 0.217 4.568 4.350 0.001 0.000 0.193 167 E C 0.724 177.313 176.600 -0.019 0.000 1.041 167 E CA 0.299 56.693 56.400 -0.011 0.000 0.879 167 E CB 0.418 30.113 29.700 -0.009 0.000 0.997 167 E HN 0.663 nan 8.360 nan 0.000 0.478 168 E N 1.335 121.521 120.200 -0.024 0.000 2.146 168 E HA 0.287 4.638 4.350 0.001 0.000 0.282 168 E C -1.063 175.499 176.600 -0.064 0.000 0.989 168 E CA -0.481 55.895 56.400 -0.039 0.000 0.799 168 E CB 1.669 31.350 29.700 -0.032 0.000 1.088 168 E HN -0.135 nan 8.360 nan 0.000 0.397 169 V N 6.380 126.252 119.914 -0.070 0.000 2.364 169 V HA 0.071 4.192 4.120 0.001 0.000 0.272 169 V C 1.051 177.050 176.094 -0.158 0.000 1.036 169 V CA -0.316 61.928 62.300 -0.093 0.000 0.880 169 V CB 1.281 33.067 31.823 -0.061 0.000 0.991 169 V HN 0.617 nan 8.190 nan 0.000 0.460 170 K N 4.857 125.103 120.400 -0.255 0.000 2.116 170 K HA 0.194 4.515 4.320 0.001 0.000 0.203 170 K C 0.304 176.651 176.600 -0.422 0.000 1.052 170 K CA 1.192 57.170 56.287 -0.515 0.000 0.952 170 K CB 0.025 31.993 32.500 -0.886 0.000 0.729 170 K HN 0.832 nan 8.250 nan 0.000 0.446 171 M N -1.108 118.346 119.600 -0.242 0.000 2.895 171 M HA 0.306 4.787 4.480 0.001 0.000 0.271 171 M C -2.167 174.106 176.300 -0.045 0.000 1.174 171 M CA -1.050 54.188 55.300 -0.102 0.000 0.816 171 M CB 2.266 34.848 32.600 -0.030 0.000 1.647 171 M HN -0.049 nan 8.290 nan 0.000 0.506 172 D N -0.449 119.944 120.400 -0.011 0.000 2.599 172 D HA 0.809 5.450 4.640 0.001 0.000 0.252 172 D C -1.546 174.767 176.300 0.023 0.000 1.232 172 D CA -0.621 53.384 54.000 0.008 0.000 0.819 172 D CB 2.428 43.231 40.800 0.004 0.000 1.401 172 D HN 0.838 nan 8.370 nan 0.000 0.429 173 S N -0.497 115.223 115.700 0.032 0.000 2.543 173 S HA 0.465 4.936 4.470 0.001 0.000 0.273 173 S C -1.686 172.944 174.600 0.050 0.000 1.152 173 S CA -0.984 57.238 58.200 0.037 0.000 0.910 173 S CB 0.827 64.051 63.200 0.039 0.000 1.105 173 S HN 0.441 nan 8.310 nan 0.000 0.465 174 K N 2.944 123.373 120.400 0.049 0.000 2.208 174 K HA 0.640 4.961 4.320 0.001 0.000 0.247 174 K C -0.851 175.787 176.600 0.063 0.000 0.953 174 K CA -0.685 55.640 56.287 0.065 0.000 0.837 174 K CB 2.105 34.636 32.500 0.051 0.000 1.131 174 K HN 0.709 nan 8.250 nan 0.000 0.431 175 I N 0.849 121.474 120.570 0.091 0.000 2.656 175 I HA 0.091 4.261 4.170 0.001 0.000 0.292 175 I C -1.129 175.066 176.117 0.130 0.000 1.144 175 I CA -0.652 60.700 61.300 0.087 0.000 1.038 175 I CB 2.473 40.513 38.000 0.067 0.000 1.244 175 I HN 0.598 nan 8.210 nan 0.000 0.420 176 Q N 6.833 126.688 119.800 0.092 0.000 2.331 176 Q HA 0.535 4.876 4.340 0.001 0.000 0.257 176 Q C -1.706 174.350 176.000 0.093 0.000 0.957 176 Q CA -0.547 55.316 55.803 0.099 0.000 0.923 176 Q CB 1.537 30.312 28.738 0.063 0.000 1.212 176 Q HN 0.578 nan 8.270 nan 0.000 0.443 177 V N 0.000 120.000 119.914 0.143 0.000 2.409 177 V HA 0.000 4.121 4.120 0.001 0.000 0.244 177 V CA 0.000 62.351 62.300 0.084 0.000 1.235 177 V CB 0.000 31.866 31.823 0.072 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556