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 3nzj_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.966 174.900 0.111 0.000 0.946 4 G CA 0.000 45.135 45.100 0.058 0.000 0.502 5 S N -0.554 115.213 115.700 0.113 0.000 2.425 5 S HA 0.004 4.475 4.470 0.000 0.000 0.225 5 S C 2.151 176.833 174.600 0.137 0.000 1.024 5 S CA 0.795 59.108 58.200 0.189 0.000 0.951 5 S CB -0.150 63.122 63.200 0.119 0.000 0.796 5 S HN 0.548 nan 8.310 nan 0.000 0.498 6 R N 1.877 122.404 120.500 0.044 0.000 2.204 6 R HA -0.173 4.167 4.340 0.000 0.000 0.253 6 R C 2.327 178.587 176.300 -0.067 0.000 1.172 6 R CA 1.274 57.373 56.100 -0.002 0.000 0.994 6 R CB -0.279 30.012 30.300 -0.014 0.000 0.874 6 R HN 0.333 nan 8.270 nan 0.000 0.462 7 R N -0.405 119.990 120.500 -0.175 0.000 2.096 7 R HA -0.172 4.168 4.340 0.000 0.000 0.235 7 R C 0.935 176.940 176.300 -0.492 0.000 1.127 7 R CA 1.741 57.591 56.100 -0.417 0.000 0.968 7 R CB -0.109 29.766 30.300 -0.708 0.000 0.861 7 R HN 0.346 nan 8.270 nan 0.000 0.440 8 Y N -0.445 119.851 120.300 -0.007 0.000 2.468 8 Y HA 0.189 4.739 4.550 0.000 0.000 0.268 8 Y C -0.070 175.824 175.900 -0.010 0.000 1.177 8 Y CA -0.752 57.343 58.100 -0.009 0.000 1.265 8 Y CB 0.142 38.598 38.460 -0.008 0.000 1.103 8 Y HN -0.036 nan 8.280 nan 0.000 0.522 9 D N -0.056 120.392 120.400 0.080 0.000 2.317 9 D HA 0.084 4.724 4.640 0.000 0.000 0.252 9 D C 0.762 177.074 176.300 0.021 0.000 1.174 9 D CA 0.295 54.325 54.000 0.049 0.000 0.866 9 D CB 1.406 42.224 40.800 0.030 0.000 1.127 9 D HN 0.014 nan 8.370 nan 0.000 0.467 10 S N 3.125 118.838 115.700 0.022 0.000 2.489 10 S HA -0.016 4.454 4.470 0.000 0.000 0.228 10 S C 0.269 174.869 174.600 -0.001 0.000 0.995 10 S CA -0.043 58.161 58.200 0.006 0.000 0.934 10 S CB -0.172 63.034 63.200 0.011 0.000 0.771 10 S HN 0.650 nan 8.310 nan 0.000 0.522 11 R N 0.934 121.436 120.500 0.003 0.000 3.076 11 R HA -0.119 4.221 4.340 0.000 0.000 0.261 11 R C 0.853 177.155 176.300 0.003 0.000 0.930 11 R CA 0.673 56.775 56.100 0.003 0.000 0.649 11 R CB -2.649 27.658 30.300 0.012 0.000 1.350 11 R HN 0.575 nan 8.270 nan 0.000 0.453 12 T N -3.515 111.034 114.554 -0.010 0.000 2.977 12 T HA -0.124 4.226 4.350 0.000 0.000 0.271 12 T C 1.086 175.761 174.700 -0.042 0.000 1.105 12 T CA 1.291 63.381 62.100 -0.016 0.000 1.116 12 T CB -0.097 68.757 68.868 -0.023 0.000 0.878 12 T HN 0.619 nan 8.240 nan 0.000 0.509 13 T N -2.338 112.180 114.554 -0.060 0.000 2.942 13 T HA 0.635 4.985 4.350 0.000 0.000 0.289 13 T C -0.392 174.212 174.700 -0.160 0.000 1.044 13 T CA -0.751 61.277 62.100 -0.120 0.000 1.023 13 T CB 2.139 70.929 68.868 -0.129 0.000 1.123 13 T HN 0.260 nan 8.240 nan 0.000 0.512 14 Y N -1.163 119.027 120.300 -0.184 0.000 2.917 14 Y HA 0.112 4.662 4.550 0.000 0.000 0.464 14 Y C -0.998 174.785 175.900 -0.194 0.000 1.230 14 Y CA -0.444 57.575 58.100 -0.135 0.000 2.391 14 Y CB -1.110 37.306 38.460 -0.072 0.000 1.369 14 Y HN 0.857 nan 8.280 nan 0.000 0.632 15 F N -0.230 119.687 119.950 -0.054 0.000 2.654 15 F HA 0.568 5.095 4.527 0.000 0.000 0.308 15 F C -0.127 175.540 175.800 -0.222 0.000 1.108 15 F CA -0.523 57.385 58.000 -0.154 0.000 0.957 15 F CB 1.898 40.838 39.000 -0.099 0.000 1.309 15 F HN 0.297 nan 8.300 nan 0.000 0.446 16 S N 0.845 116.420 115.700 -0.208 0.000 2.693 16 S HA 0.528 4.998 4.470 0.000 0.000 0.276 16 S C -2.300 172.261 174.600 -0.064 0.000 1.192 16 S CA -1.252 56.752 58.200 -0.327 0.000 0.994 16 S CB 1.800 64.579 63.200 -0.703 0.000 1.012 16 S HN 0.361 nan 8.310 nan 0.000 0.550 17 P HA -0.019 nan 4.420 nan 0.000 0.221 17 P C 0.383 177.659 177.300 -0.040 0.000 1.145 17 P CA 1.045 64.145 63.100 -0.000 0.000 0.795 17 P CB -0.022 31.697 31.700 0.031 0.000 0.775 18 E N -1.924 118.243 120.200 -0.055 0.000 2.479 18 E HA 0.212 4.562 4.350 0.000 0.000 0.193 18 E C 1.648 178.192 176.600 -0.094 0.000 1.049 18 E CA 0.636 56.999 56.400 -0.062 0.000 0.870 18 E CB -0.715 28.960 29.700 -0.041 0.000 0.944 18 E HN 0.131 nan 8.360 nan 0.000 0.492 19 G N 0.604 109.333 108.800 -0.119 0.000 2.328 19 G HA2 -0.384 3.576 3.960 0.000 0.000 0.256 19 G HA3 -0.384 3.576 3.960 0.000 0.000 0.256 19 G C 0.745 175.662 174.900 0.028 0.000 1.014 19 G CA 0.150 45.141 45.100 -0.182 0.000 0.620 19 G HN 0.625 nan 8.290 nan 0.000 0.530 20 A N 0.297 123.119 122.820 0.004 0.000 2.536 20 A HA 0.585 4.905 4.320 0.000 0.000 0.234 20 A C 1.640 179.228 177.584 0.008 0.000 1.076 20 A CA 0.698 52.740 52.037 0.008 0.000 0.769 20 A CB 0.206 19.213 19.000 0.012 0.000 1.020 20 A HN 1.264 nan 8.150 nan 0.000 0.508 21 V N 1.114 120.984 119.914 -0.072 0.000 3.691 21 V HA -0.219 3.901 4.120 0.000 0.000 0.225 21 V C 1.790 177.962 176.094 0.129 0.000 0.773 21 V CA 1.709 63.978 62.300 -0.051 0.000 1.024 21 V CB -1.231 30.479 31.823 -0.188 0.000 1.029 21 V HN 0.939 nan 8.190 nan 0.000 0.382 22 Y N -0.078 120.056 120.300 -0.276 0.000 2.065 22 Y HA -0.370 4.180 4.550 -0.000 0.000 0.251 22 Y C 2.680 178.118 175.900 -0.770 0.000 1.258 22 Y CA 2.453 60.197 58.100 -0.593 0.000 1.070 22 Y CB -1.038 37.142 38.460 -0.466 0.000 0.880 22 Y HN 0.405 nan 8.280 nan 0.000 0.509 23 Q N -0.310 119.357 119.800 -0.221 0.000 2.197 23 Q HA -0.151 4.189 4.340 0.000 0.000 0.207 23 Q C 2.516 178.465 176.000 -0.085 0.000 0.984 23 Q CA 1.604 57.330 55.803 -0.128 0.000 0.869 23 Q CB -0.844 27.870 28.738 -0.040 0.000 0.906 23 Q HN 0.483 nan 8.270 nan 0.000 0.426 24 V N 1.376 121.229 119.914 -0.101 0.000 2.307 24 V HA -0.195 3.925 4.120 0.000 0.000 0.245 24 V C 2.215 178.293 176.094 -0.027 0.000 1.045 24 V CA 1.583 63.855 62.300 -0.047 0.000 1.024 24 V CB -0.404 31.390 31.823 -0.048 0.000 0.651 24 V HN 0.282 nan 8.190 nan 0.000 0.449 25 E N -0.318 119.837 120.200 -0.075 0.000 2.110 25 E HA -0.192 4.158 4.350 0.000 0.000 0.193 25 E C 2.180 178.888 176.600 0.179 0.000 0.988 25 E CA 1.386 57.793 56.400 0.011 0.000 0.804 25 E CB -0.348 29.339 29.700 -0.023 0.000 0.745 25 E HN 0.676 nan 8.360 nan 0.000 0.458 26 Y N 0.445 120.776 120.300 0.052 0.000 2.337 26 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 26 Y C 2.386 178.297 175.900 0.019 0.000 1.123 26 Y CA 0.147 58.271 58.100 0.041 0.000 1.201 26 Y CB -1.152 37.337 38.460 0.048 0.000 1.011 26 Y HN -0.007 nan 8.280 nan 0.000 0.545 27 A N 0.070 122.982 122.820 0.153 0.000 1.930 27 A HA -0.090 4.230 4.320 0.000 0.000 0.217 27 A C 2.320 179.928 177.584 0.041 0.000 1.175 27 A CA 1.093 53.175 52.037 0.075 0.000 0.627 27 A CB -1.021 18.002 19.000 0.038 0.000 0.815 27 A HN 0.424 nan 8.150 nan 0.000 0.443 28 L N -0.830 120.416 121.223 0.039 0.000 2.141 28 L HA -0.176 4.164 4.340 0.000 0.000 0.209 28 L C 2.608 179.465 176.870 -0.022 0.000 1.094 28 L CA 1.622 56.464 54.840 0.003 0.000 0.763 28 L CB -0.326 41.739 42.059 0.011 0.000 0.908 28 L HN 0.484 nan 8.230 nan 0.000 0.437 29 E N -0.296 119.915 120.200 0.018 0.000 2.110 29 E HA -0.217 4.133 4.350 0.000 0.000 0.193 29 E C 2.294 178.836 176.600 -0.097 0.000 0.988 29 E CA 1.527 57.907 56.400 -0.034 0.000 0.804 29 E CB -0.090 29.645 29.700 0.057 0.000 0.745 29 E HN 0.244 nan 8.360 nan 0.000 0.458 30 S N -0.608 115.097 115.700 0.008 0.000 2.368 30 S HA -0.087 4.383 4.470 0.000 0.000 0.224 30 S C 1.872 176.462 174.600 -0.017 0.000 1.029 30 S CA 1.183 59.414 58.200 0.052 0.000 0.988 30 S CB -0.315 62.919 63.200 0.057 0.000 0.838 30 S HN 0.331 nan 8.310 nan 0.000 0.462 31 I N 2.708 123.246 120.570 -0.054 0.000 2.208 31 I HA -0.123 4.047 4.170 0.000 0.000 0.245 31 I C 2.671 178.718 176.117 -0.117 0.000 1.097 31 I CA 1.757 63.013 61.300 -0.075 0.000 1.363 31 I CB -1.975 35.978 38.000 -0.079 0.000 1.051 31 I HN 0.546 nan 8.210 nan 0.000 0.413 32 S N 0.155 115.731 115.700 -0.206 0.000 2.528 32 S HA -0.187 4.283 4.470 0.000 0.000 0.244 32 S C 1.519 175.933 174.600 -0.310 0.000 0.982 32 S CA 1.012 59.048 58.200 -0.273 0.000 0.953 32 S CB -0.681 62.317 63.200 -0.337 0.000 0.754 32 S HN 0.510 nan 8.310 nan 0.000 0.529 33 H N 0.562 119.620 119.070 -0.019 0.000 2.586 33 H HA 0.583 5.139 4.556 0.000 0.000 0.273 33 H C 0.941 176.256 175.328 -0.022 0.000 0.997 33 H CA 0.191 56.228 56.048 -0.019 0.000 1.177 33 H CB -0.123 29.629 29.762 -0.017 0.000 1.471 33 H HN 0.568 nan 8.280 nan 0.000 0.538 34 A N 0.736 123.584 122.820 0.046 0.000 2.286 34 A HA 0.537 4.857 4.320 0.000 0.000 0.286 34 A C 0.989 178.574 177.584 0.002 0.000 1.097 34 A CA 0.016 52.065 52.037 0.020 0.000 0.821 34 A CB 0.167 19.162 19.000 -0.008 0.000 1.076 34 A HN 0.302 nan 8.150 nan 0.000 0.490 35 G N 0.608 109.408 108.800 -0.000 0.000 2.368 35 G HA2 0.379 4.339 3.960 0.000 0.000 0.233 35 G HA3 0.379 4.339 3.960 0.000 0.000 0.233 35 G C 0.257 175.144 174.900 -0.022 0.000 1.267 35 G CA 0.331 45.426 45.100 -0.008 0.000 0.873 35 G HN 0.771 nan 8.290 nan 0.000 0.539 36 T N 0.947 115.486 114.554 -0.025 0.000 2.919 36 T HA 0.497 4.847 4.350 0.000 0.000 0.302 36 T C 0.531 175.203 174.700 -0.047 0.000 1.031 36 T CA 0.599 62.675 62.100 -0.040 0.000 1.127 36 T CB 1.351 70.196 68.868 -0.038 0.000 0.952 36 T HN 0.931 nan 8.240 nan 0.000 0.540 37 A N 3.374 126.155 122.820 -0.066 0.000 2.356 37 A HA 0.792 5.112 4.320 0.000 0.000 0.310 37 A C -0.642 176.882 177.584 -0.099 0.000 1.075 37 A CA -0.759 51.231 52.037 -0.077 0.000 0.746 37 A CB 0.817 19.775 19.000 -0.070 0.000 1.221 37 A HN 0.831 nan 8.150 nan 0.000 0.443 38 I N 1.509 122.011 120.570 -0.112 0.000 2.569 38 I HA 0.623 4.793 4.170 0.000 0.000 0.296 38 I C 0.441 176.473 176.117 -0.142 0.000 1.028 38 I CA -0.653 60.574 61.300 -0.122 0.000 1.082 38 I CB 2.625 40.569 38.000 -0.094 0.000 1.264 38 I HN 0.752 nan 8.210 nan 0.000 0.429 39 G N 6.572 115.295 108.800 -0.128 0.000 2.666 39 G HA2 0.779 4.739 3.960 0.000 0.000 0.303 39 G HA3 0.779 4.739 3.960 0.000 0.000 0.303 39 G C -1.159 173.690 174.900 -0.085 0.000 1.412 39 G CA -0.309 44.727 45.100 -0.106 0.000 0.979 39 G HN 0.444 nan 8.290 nan 0.000 0.507 40 I N 2.986 123.520 120.570 -0.059 0.000 2.499 40 I HA 0.348 4.518 4.170 0.000 0.000 0.288 40 I C -0.259 175.875 176.117 0.030 0.000 1.048 40 I CA -0.738 60.558 61.300 -0.007 0.000 1.062 40 I CB 2.402 40.433 38.000 0.051 0.000 1.238 40 I HN 0.255 nan 8.210 nan 0.000 0.426 41 M N 6.118 125.756 119.600 0.064 0.000 2.157 41 M HA 0.700 5.180 4.480 0.000 0.000 0.354 41 M C -0.763 175.634 176.300 0.160 0.000 1.170 41 M CA -0.065 55.285 55.300 0.082 0.000 1.060 41 M CB 1.391 34.040 32.600 0.082 0.000 1.615 41 M HN 0.776 nan 8.290 nan 0.000 0.460 42 A N 3.247 126.092 122.820 0.042 0.000 2.373 42 A HA 0.652 4.972 4.320 0.000 0.000 0.291 42 A C 0.828 178.412 177.584 -0.000 0.000 1.171 42 A CA 0.039 52.093 52.037 0.028 0.000 0.922 42 A CB 0.583 19.568 19.000 -0.025 0.000 1.400 42 A HN 0.922 nan 8.150 nan 0.000 0.474 43 S N -0.211 115.498 115.700 0.016 0.000 2.387 43 S HA -0.112 4.358 4.470 0.000 0.000 0.226 43 S C 0.582 175.226 174.600 0.074 0.000 1.026 43 S CA 1.477 59.718 58.200 0.069 0.000 0.972 43 S CB -0.305 62.928 63.200 0.056 0.000 0.814 43 S HN 0.775 nan 8.310 nan 0.000 0.477 44 D N 0.385 120.762 120.400 -0.038 0.000 2.501 44 D HA 0.489 5.129 4.640 0.000 0.000 0.226 44 D C 0.664 176.757 176.300 -0.344 0.000 1.198 44 D CA 0.132 54.105 54.000 -0.045 0.000 0.830 44 D CB 0.202 41.010 40.800 0.013 0.000 1.014 44 D HN 0.564 nan 8.370 nan 0.000 0.496 45 G N -0.411 107.894 108.800 -0.825 0.000 2.341 45 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 45 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 45 G C -1.933 172.615 174.900 -0.587 0.000 1.298 45 G CA -0.966 43.559 45.100 -0.959 0.000 0.868 45 G HN 0.111 nan 8.290 nan 0.000 0.540 46 I N -0.581 119.812 120.570 -0.294 0.000 2.769 46 I HA 0.632 4.802 4.170 0.000 0.000 0.298 46 I C -0.560 175.507 176.117 -0.082 0.000 1.128 46 I CA -1.274 59.960 61.300 -0.110 0.000 1.031 46 I CB 2.461 40.466 38.000 0.008 0.000 1.235 46 I HN 0.356 nan 8.210 nan 0.000 0.423 47 V N 5.683 125.538 119.914 -0.097 0.000 2.656 47 V HA 0.530 4.650 4.120 0.000 0.000 0.307 47 V C -0.479 175.448 176.094 -0.277 0.000 1.051 47 V CA -0.551 61.629 62.300 -0.199 0.000 0.893 47 V CB 2.302 34.029 31.823 -0.160 0.000 0.999 47 V HN 0.439 nan 8.190 nan 0.000 0.426 48 L N 3.871 124.827 121.223 -0.445 0.000 2.381 48 L HA 0.920 5.260 4.340 0.000 0.000 0.274 48 L C -0.206 176.242 176.870 -0.703 0.000 0.988 48 L CA -0.523 54.072 54.840 -0.409 0.000 0.824 48 L CB 1.974 43.878 42.059 -0.259 0.000 1.263 48 L HN 0.781 nan 8.230 nan 0.000 0.410 49 A N 2.966 125.478 122.820 -0.514 0.000 2.455 49 A HA 0.957 5.277 4.320 0.000 0.000 0.300 49 A C -1.172 176.308 177.584 -0.173 0.000 1.040 49 A CA -0.354 51.409 52.037 -0.458 0.000 0.697 49 A CB 1.981 20.776 19.000 -0.343 0.000 1.265 49 A HN 0.767 nan 8.150 nan 0.000 0.407 50 A N 1.263 124.031 122.820 -0.087 0.000 2.515 50 A HA 0.753 5.073 4.320 0.000 0.000 0.298 50 A C -0.772 176.806 177.584 -0.009 0.000 1.059 50 A CA -0.436 51.572 52.037 -0.047 0.000 0.698 50 A CB 1.211 20.178 19.000 -0.055 0.000 1.289 50 A HN 0.856 nan 8.150 nan 0.000 0.404 51 E N 1.104 121.298 120.200 -0.010 0.000 2.200 51 E HA 0.361 4.711 4.350 0.000 0.000 0.283 51 E C -0.420 176.173 176.600 -0.011 0.000 1.015 51 E CA -0.547 55.850 56.400 -0.004 0.000 0.819 51 E CB 0.628 30.325 29.700 -0.005 0.000 1.081 51 E HN 0.535 nan 8.360 nan 0.000 0.397 52 R N 3.595 124.086 120.500 -0.015 0.000 2.296 52 R HA 0.090 4.430 4.340 0.000 0.000 0.323 52 R C 0.098 176.389 176.300 -0.016 0.000 1.067 52 R CA -0.055 56.035 56.100 -0.018 0.000 0.946 52 R CB 0.656 30.939 30.300 -0.029 0.000 0.991 52 R HN 0.317 nan 8.270 nan 0.000 0.448 53 K N 3.167 123.562 120.400 -0.008 0.000 2.322 53 K HA 0.117 4.437 4.320 0.000 0.000 0.283 53 K C -0.565 176.030 176.600 -0.009 0.000 1.042 53 K CA -0.288 55.995 56.287 -0.005 0.000 0.958 53 K CB 0.690 33.192 32.500 0.003 0.000 0.984 53 K HN 0.326 nan 8.250 nan 0.000 0.473 54 V N 2.023 121.930 119.914 -0.012 0.000 3.619 54 V HA -0.272 3.848 4.120 0.000 0.000 0.515 54 V C -0.350 175.732 176.094 -0.020 0.000 0.682 54 V CA 1.283 63.574 62.300 -0.015 0.000 2.068 54 V CB -1.417 30.399 31.823 -0.011 0.000 2.485 54 V HN 1.139 nan 8.190 nan 0.000 0.512 55 T N 1.594 116.133 114.554 -0.025 0.000 2.792 55 T HA 0.850 5.200 4.350 0.000 0.000 0.303 55 T C -0.641 174.041 174.700 -0.029 0.000 1.310 55 T CA -0.127 61.954 62.100 -0.032 0.000 1.007 55 T CB 2.192 71.030 68.868 -0.050 0.000 1.335 55 T HN 1.664 nan 8.240 nan 0.000 0.504 56 S N -1.190 114.492 115.700 -0.030 0.000 2.651 56 S HA 0.566 5.036 4.470 0.000 0.000 0.279 56 S C 1.039 175.623 174.600 -0.027 0.000 1.148 56 S CA -0.187 57.999 58.200 -0.024 0.000 0.837 56 S CB 1.377 64.567 63.200 -0.016 0.000 1.138 56 S HN 0.807 nan 8.310 nan 0.000 0.478 57 T N 2.530 117.073 114.554 -0.019 0.000 2.788 57 T HA -0.034 4.316 4.350 0.000 0.000 0.268 57 T C 1.358 176.051 174.700 -0.011 0.000 1.044 57 T CA 1.152 63.243 62.100 -0.015 0.000 1.139 57 T CB -0.243 68.621 68.868 -0.006 0.000 0.867 57 T HN 0.395 nan 8.240 nan 0.000 0.454 58 L N 0.421 121.639 121.223 -0.008 0.000 2.610 58 L HA 0.317 4.657 4.340 0.000 0.000 0.232 58 L C 0.591 177.458 176.870 -0.006 0.000 1.149 58 L CA 0.012 54.849 54.840 -0.004 0.000 0.872 58 L CB -1.607 40.451 42.059 -0.002 0.000 0.992 58 L HN 0.268 nan 8.230 nan 0.000 0.447 59 L N 0.979 122.195 121.223 -0.013 0.000 2.418 59 L HA 0.101 4.441 4.340 0.000 0.000 0.274 59 L C 0.588 177.450 176.870 -0.013 0.000 1.135 59 L CA 0.050 54.882 54.840 -0.014 0.000 0.870 59 L CB 0.287 42.332 42.059 -0.023 0.000 1.154 59 L HN 0.068 nan 8.230 nan 0.000 0.462 60 E N 3.438 123.636 120.200 -0.004 0.000 1.944 60 E HA -0.009 4.341 4.350 0.000 0.000 0.272 60 E C 0.674 177.274 176.600 -0.000 0.000 1.195 60 E CA 0.585 56.986 56.400 0.003 0.000 0.926 60 E CB 0.474 30.179 29.700 0.009 0.000 1.051 60 E HN 0.716 nan 8.360 nan 0.000 0.404 61 Q N 3.001 122.798 119.800 -0.004 0.000 2.245 61 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 61 Q C 0.072 176.080 176.000 0.014 0.000 0.955 61 Q CA 0.964 56.762 55.803 -0.009 0.000 0.870 61 Q CB 0.293 29.009 28.738 -0.036 0.000 0.945 61 Q HN 0.564 nan 8.270 nan 0.000 0.461 62 D N 0.899 121.316 120.400 0.029 0.000 2.387 62 D HA -0.010 4.630 4.640 0.000 0.000 0.257 62 D C -0.137 176.178 176.300 0.024 0.000 1.198 62 D CA 0.423 54.446 54.000 0.037 0.000 0.945 62 D CB -0.215 40.610 40.800 0.041 0.000 0.907 62 D HN 0.096 nan 8.370 nan 0.000 0.518 63 S N -0.889 114.810 115.700 -0.002 0.000 3.488 63 S HA -0.195 4.275 4.470 0.000 0.000 0.855 63 S C -0.409 174.164 174.600 -0.045 0.000 1.215 63 S CA 0.578 58.769 58.200 -0.014 0.000 0.871 63 S CB -0.147 63.044 63.200 -0.013 0.000 0.571 63 S HN 0.257 nan 8.310 nan 0.000 0.285 64 T N 3.352 117.864 114.554 -0.070 0.000 3.548 64 T HA 0.489 4.839 4.350 0.000 0.000 0.329 64 T C 0.202 174.812 174.700 -0.151 0.000 0.960 64 T CA -0.076 61.914 62.100 -0.184 0.000 1.041 64 T CB 1.309 69.997 68.868 -0.300 0.000 1.065 64 T HN 0.769 nan 8.240 nan 0.000 0.459 65 E N 1.221 121.352 120.200 -0.115 0.000 2.676 65 E HA 0.313 4.663 4.350 0.000 0.000 0.225 65 E C 0.797 177.452 176.600 0.092 0.000 0.944 65 E CA -0.468 55.956 56.400 0.040 0.000 1.156 65 E CB 0.512 30.235 29.700 0.039 0.000 1.117 65 E HN 0.377 nan 8.360 nan 0.000 0.523 66 K N -0.089 120.287 120.400 -0.040 0.000 2.585 66 K HA 0.242 4.562 4.320 0.000 0.000 0.210 66 K C -0.484 176.123 176.600 0.011 0.000 1.504 66 K CA -0.257 56.056 56.287 0.043 0.000 1.029 66 K CB 1.097 33.596 32.500 -0.001 0.000 1.332 66 K HN -0.063 nan 8.250 nan 0.000 0.569 67 L N 1.799 122.898 121.223 -0.207 0.000 2.305 67 L HA 0.405 4.745 4.340 0.000 0.000 0.284 67 L C -1.188 175.469 176.870 -0.355 0.000 1.013 67 L CA -0.466 54.271 54.840 -0.171 0.000 0.819 67 L CB 0.621 42.591 42.059 -0.148 0.000 1.227 67 L HN 0.005 nan 8.230 nan 0.000 0.417 68 Y N 1.824 122.110 120.300 -0.023 0.000 2.462 68 Y HA 0.449 4.999 4.550 0.000 0.000 0.346 68 Y C 0.111 175.990 175.900 -0.034 0.000 0.976 68 Y CA -0.902 57.184 58.100 -0.023 0.000 1.044 68 Y CB 2.109 40.555 38.460 -0.024 0.000 1.230 68 Y HN 0.368 nan 8.280 nan 0.000 0.455 69 K N 3.115 123.594 120.400 0.132 0.000 2.258 69 K HA 0.374 4.694 4.320 0.000 0.000 0.284 69 K C -0.072 176.569 176.600 0.068 0.000 1.051 69 K CA -0.044 56.287 56.287 0.072 0.000 0.923 69 K CB 0.474 33.005 32.500 0.052 0.000 1.046 69 K HN 0.832 nan 8.250 nan 0.000 0.474 70 L N 2.550 123.796 121.223 0.039 0.000 2.388 70 L HA 0.193 4.533 4.340 0.000 0.000 0.209 70 L C 1.047 177.929 176.870 0.020 0.000 1.061 70 L CA 0.246 55.095 54.840 0.014 0.000 0.834 70 L CB 0.040 42.093 42.059 -0.009 0.000 1.029 70 L HN 0.704 nan 8.230 nan 0.000 0.473 71 N N -1.367 117.351 118.700 0.030 0.000 3.229 71 N HA 0.126 4.866 4.740 0.000 0.000 0.315 71 N C -0.517 175.021 175.510 0.046 0.000 1.520 71 N CA -0.670 52.400 53.050 0.033 0.000 0.769 71 N CB 1.943 40.447 38.487 0.029 0.000 1.766 71 N HN -0.180 nan 8.380 nan 0.000 0.618 72 D N 0.139 120.572 120.400 0.054 0.000 2.348 72 D HA 0.077 4.717 4.640 0.000 0.000 0.211 72 D C 0.322 176.667 176.300 0.075 0.000 0.998 72 D CA 1.051 55.090 54.000 0.065 0.000 0.873 72 D CB 0.431 41.273 40.800 0.071 0.000 0.925 72 D HN 0.342 nan 8.370 nan 0.000 0.524 73 K N -0.410 120.038 120.400 0.081 0.000 2.402 73 K HA 0.295 4.615 4.320 0.000 0.000 0.203 73 K C 0.409 177.080 176.600 0.118 0.000 1.077 73 K CA 0.121 56.476 56.287 0.113 0.000 1.051 73 K CB 1.966 34.548 32.500 0.137 0.000 0.907 73 K HN 0.004 nan 8.250 nan 0.000 0.554 74 I N 0.895 121.516 120.570 0.084 0.000 2.647 74 I HA 0.483 4.653 4.170 0.000 0.000 0.295 74 I C -0.958 175.202 176.117 0.071 0.000 1.078 74 I CA -1.051 60.302 61.300 0.089 0.000 1.048 74 I CB 2.162 40.200 38.000 0.063 0.000 1.239 74 I HN -0.109 nan 8.210 nan 0.000 0.421 75 A N 4.778 127.646 122.820 0.080 0.000 2.566 75 A HA 0.936 5.256 4.320 0.000 0.000 0.292 75 A C -1.129 176.471 177.584 0.025 0.000 1.112 75 A CA -0.633 51.431 52.037 0.045 0.000 0.707 75 A CB 2.126 21.143 19.000 0.028 0.000 1.302 75 A HN 0.630 nan 8.150 nan 0.000 0.409 76 V N -2.498 117.405 119.914 -0.019 0.000 2.962 76 V HA 0.972 5.092 4.120 0.000 0.000 0.313 76 V C -0.094 176.007 176.094 0.011 0.000 1.099 76 V CA -0.423 61.818 62.300 -0.098 0.000 0.971 76 V CB 1.273 32.883 31.823 -0.355 0.000 1.028 76 V HN 2.075 nan 8.190 nan 0.000 0.430 77 A N 2.572 125.397 122.820 0.008 0.000 2.330 77 A HA 0.893 5.213 4.320 0.000 0.000 0.327 77 A C -0.649 177.004 177.584 0.115 0.000 1.155 77 A CA -0.712 51.346 52.037 0.036 0.000 0.803 77 A CB 1.632 20.610 19.000 -0.037 0.000 1.208 77 A HN 1.259 nan 8.150 nan 0.000 0.477 78 V N 1.155 121.151 119.914 0.137 0.000 2.581 78 V HA 0.749 4.869 4.120 0.000 0.000 0.303 78 V C 0.290 176.376 176.094 -0.013 0.000 1.041 78 V CA -0.079 62.276 62.300 0.092 0.000 0.907 78 V CB 1.659 33.587 31.823 0.176 0.000 0.994 78 V HN 1.269 nan 8.190 nan 0.000 0.442 79 A N 3.219 125.978 122.820 -0.102 0.000 2.457 79 A HA 0.943 5.263 4.320 0.000 0.000 0.283 79 A C 0.155 177.666 177.584 -0.121 0.000 1.166 79 A CA 0.272 52.255 52.037 -0.090 0.000 0.740 79 A CB 1.070 20.015 19.000 -0.092 0.000 1.181 79 A HN 1.750 nan 8.150 nan 0.000 0.446 80 G N 0.741 109.495 108.800 -0.077 0.000 2.247 80 G HA2 0.274 4.234 3.960 0.000 0.000 0.229 80 G HA3 0.274 4.234 3.960 0.000 0.000 0.229 80 G C -1.299 173.576 174.900 -0.042 0.000 1.345 80 G CA -0.944 44.115 45.100 -0.070 0.000 1.100 80 G HN 0.819 nan 8.290 nan 0.000 0.473 81 L N 2.475 123.674 121.223 -0.039 0.000 2.456 81 L HA 0.248 4.588 4.340 0.000 0.000 0.277 81 L C 2.196 179.058 176.870 -0.014 0.000 1.124 81 L CA 0.944 55.776 54.840 -0.012 0.000 0.880 81 L CB -0.413 41.647 42.059 0.001 0.000 1.192 81 L HN 0.774 nan 8.230 nan 0.000 0.463 82 T N 2.720 117.280 114.554 0.010 0.000 2.665 82 T HA -0.239 4.111 4.350 0.000 0.000 0.268 82 T C 1.885 176.592 174.700 0.010 0.000 1.035 82 T CA 1.915 64.033 62.100 0.030 0.000 1.151 82 T CB 0.173 69.083 68.868 0.069 0.000 0.862 82 T HN 0.747 nan 8.240 nan 0.000 0.438 83 A N 1.735 124.567 122.820 0.021 0.000 1.933 83 A HA -0.157 4.163 4.320 0.000 0.000 0.218 83 A C 2.087 179.690 177.584 0.032 0.000 1.175 83 A CA 1.875 53.926 52.037 0.024 0.000 0.628 83 A CB -0.658 18.361 19.000 0.031 0.000 0.814 83 A HN 0.370 nan 8.150 nan 0.000 0.444 84 D N -0.063 120.367 120.400 0.049 0.000 2.144 84 D HA 0.012 4.652 4.640 0.000 0.000 0.200 84 D C 2.198 178.507 176.300 0.015 0.000 0.978 84 D CA 1.387 55.465 54.000 0.130 0.000 0.833 84 D CB -0.337 40.567 40.800 0.172 0.000 0.961 84 D HN 0.425 nan 8.370 nan 0.000 0.470 85 A N 0.970 123.759 122.820 -0.052 0.000 1.898 85 A HA -0.185 4.135 4.320 0.000 0.000 0.216 85 A C 2.016 179.546 177.584 -0.089 0.000 1.181 85 A CA 1.252 53.252 52.037 -0.061 0.000 0.620 85 A CB -0.450 18.505 19.000 -0.075 0.000 0.819 85 A HN 0.155 nan 8.150 nan 0.000 0.442 86 E N -0.245 119.869 120.200 -0.144 0.000 2.110 86 E HA -0.169 4.181 4.350 0.000 0.000 0.193 86 E C 1.897 178.432 176.600 -0.108 0.000 0.988 86 E CA 1.030 57.321 56.400 -0.182 0.000 0.804 86 E CB -0.267 29.368 29.700 -0.109 0.000 0.745 86 E HN 0.544 nan 8.360 nan 0.000 0.458 87 I N 1.080 121.614 120.570 -0.061 0.000 2.142 87 I HA -0.267 3.903 4.170 0.000 0.000 0.240 87 I C 2.484 178.524 176.117 -0.129 0.000 1.078 87 I CA 1.328 62.601 61.300 -0.045 0.000 1.343 87 I CB -1.027 37.004 38.000 0.050 0.000 1.046 87 I HN 0.157 nan 8.210 nan 0.000 0.405 88 L N 0.028 121.122 121.223 -0.215 0.000 2.093 88 L HA -0.160 4.180 4.340 0.000 0.000 0.208 88 L C 2.601 179.381 176.870 -0.150 0.000 1.085 88 L CA 1.046 55.752 54.840 -0.223 0.000 0.755 88 L CB -0.404 41.551 42.059 -0.174 0.000 0.904 88 L HN 0.136 nan 8.230 nan 0.000 0.435 89 I N 0.313 120.792 120.570 -0.151 0.000 2.208 89 I HA -0.334 3.836 4.170 0.000 0.000 0.245 89 I C 2.338 178.378 176.117 -0.130 0.000 1.097 89 I CA 1.704 62.879 61.300 -0.209 0.000 1.363 89 I CB -0.374 37.446 38.000 -0.300 0.000 1.051 89 I HN 0.380 nan 8.210 nan 0.000 0.413 90 N N 0.518 119.160 118.700 -0.097 0.000 2.166 90 N HA -0.204 4.536 4.740 0.000 0.000 0.186 90 N C 1.869 177.362 175.510 -0.029 0.000 1.019 90 N CA 2.171 55.192 53.050 -0.048 0.000 0.856 90 N CB -0.144 38.325 38.487 -0.029 0.000 0.993 90 N HN 0.431 nan 8.380 nan 0.000 0.426 91 T N -2.951 111.578 114.554 -0.042 0.000 2.904 91 T HA 0.116 4.466 4.350 0.000 0.000 0.267 91 T C 1.898 176.598 174.700 0.000 0.000 1.059 91 T CA 0.978 63.068 62.100 -0.016 0.000 1.137 91 T CB -0.571 68.277 68.868 -0.032 0.000 0.879 91 T HN 0.212 nan 8.240 nan 0.000 0.467 92 A N 1.983 124.781 122.820 -0.037 0.000 1.898 92 A HA 0.048 4.368 4.320 0.000 0.000 0.216 92 A C 2.594 180.186 177.584 0.015 0.000 1.181 92 A CA 1.219 53.246 52.037 -0.016 0.000 0.620 92 A CB -0.636 18.310 19.000 -0.091 0.000 0.819 92 A HN 0.540 nan 8.150 nan 0.000 0.442 93 R N -0.533 119.962 120.500 -0.008 0.000 2.096 93 R HA -0.094 4.246 4.340 0.000 0.000 0.235 93 R C 1.862 178.178 176.300 0.026 0.000 1.127 93 R CA 1.394 57.498 56.100 0.006 0.000 0.968 93 R CB -0.358 29.944 30.300 0.002 0.000 0.861 93 R HN 0.441 nan 8.270 nan 0.000 0.440 94 I N -0.186 120.407 120.570 0.039 0.000 2.202 94 I HA -0.225 3.945 4.170 0.000 0.000 0.242 94 I C 2.304 178.473 176.117 0.088 0.000 1.091 94 I CA 1.588 62.921 61.300 0.055 0.000 1.368 94 I CB -1.332 36.701 38.000 0.055 0.000 1.058 94 I HN 0.200 nan 8.210 nan 0.000 0.410 95 H N 1.615 120.690 119.070 0.007 0.000 2.387 95 H HA -0.110 4.446 4.556 0.000 0.000 0.299 95 H C 2.116 177.477 175.328 0.054 0.000 1.099 95 H CA 1.916 57.979 56.048 0.025 0.000 1.315 95 H CB 0.056 29.816 29.762 -0.004 0.000 1.380 95 H HN 0.278 nan 8.280 nan 0.000 0.513 96 A N 0.198 122.989 122.820 -0.049 0.000 1.898 96 A HA -0.155 4.165 4.320 0.000 0.000 0.216 96 A C 2.277 179.856 177.584 -0.008 0.000 1.181 96 A CA 1.497 53.486 52.037 -0.081 0.000 0.620 96 A CB -0.271 18.706 19.000 -0.038 0.000 0.819 96 A HN 0.446 nan 8.150 nan 0.000 0.442 97 Q N 0.181 119.987 119.800 0.010 0.000 2.119 97 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 97 Q C 1.705 177.715 176.000 0.018 0.000 0.972 97 Q CA 1.156 56.973 55.803 0.023 0.000 0.847 97 Q CB -0.552 28.199 28.738 0.021 0.000 0.903 97 Q HN 0.642 nan 8.270 nan 0.000 0.433 98 N N 0.077 118.783 118.700 0.010 0.000 2.120 98 N HA -0.164 4.576 4.740 0.000 0.000 0.188 98 N C 1.680 177.173 175.510 -0.028 0.000 1.024 98 N CA 0.920 53.967 53.050 -0.006 0.000 0.852 98 N CB -0.409 38.094 38.487 0.027 0.000 1.003 98 N HN 0.319 nan 8.380 nan 0.000 0.424 99 Y N 1.181 121.398 120.300 -0.138 0.000 2.145 99 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 99 Y C 2.283 178.190 175.900 0.011 0.000 1.145 99 Y CA 1.018 59.081 58.100 -0.061 0.000 1.148 99 Y CB -0.350 38.036 38.460 -0.123 0.000 0.981 99 Y HN -0.031 nan 8.280 nan 0.000 0.507 100 L N 1.160 122.496 121.223 0.189 0.000 2.083 100 L HA -0.188 4.152 4.340 0.000 0.000 0.209 100 L C 2.314 179.188 176.870 0.007 0.000 1.083 100 L CA 2.074 56.989 54.840 0.124 0.000 0.752 100 L CB -0.845 41.272 42.059 0.097 0.000 0.899 100 L HN 0.237 nan 8.230 nan 0.000 0.433 101 K N -1.745 118.632 120.400 -0.039 0.000 2.155 101 K HA -0.114 4.206 4.320 0.000 0.000 0.203 101 K C 1.759 178.262 176.600 -0.162 0.000 1.052 101 K CA 1.623 57.864 56.287 -0.076 0.000 0.948 101 K CB -0.041 32.421 32.500 -0.064 0.000 0.728 101 K HN 0.377 nan 8.250 nan 0.000 0.448 102 T N -0.422 113.955 114.554 -0.295 0.000 2.809 102 T HA -0.063 4.288 4.350 0.000 0.000 0.260 102 T C 0.871 175.202 174.700 -0.615 0.000 1.039 102 T CA 1.152 62.922 62.100 -0.551 0.000 1.141 102 T CB -0.143 68.176 68.868 -0.916 0.000 0.869 102 T HN 0.253 nan 8.240 nan 0.000 0.437 103 Y N 0.477 120.608 120.300 -0.282 0.000 2.444 103 Y HA 0.405 4.955 4.550 0.000 0.000 0.249 103 Y C 1.062 176.893 175.900 -0.114 0.000 1.134 103 Y CA -1.050 56.907 58.100 -0.239 0.000 1.261 103 Y CB -0.084 38.127 38.460 -0.415 0.000 1.143 103 Y HN 0.052 nan 8.280 nan 0.000 0.523 104 N N 1.771 120.494 118.700 0.039 0.000 2.735 104 N HA -0.216 4.524 4.740 0.000 0.000 0.248 104 N C -0.871 174.691 175.510 0.087 0.000 1.083 104 N CA 1.212 54.292 53.050 0.049 0.000 0.703 104 N CB -0.988 37.515 38.487 0.027 0.000 1.005 104 N HN 0.569 nan 8.380 nan 0.000 0.550 105 E N -0.228 120.059 120.200 0.145 0.000 2.356 105 E HA 0.231 4.581 4.350 0.000 0.000 0.275 105 E C -1.151 175.597 176.600 0.246 0.000 0.904 105 E CA -0.820 55.681 56.400 0.169 0.000 0.757 105 E CB 1.425 31.227 29.700 0.169 0.000 1.232 105 E HN 0.012 nan 8.360 nan 0.000 0.442 106 D N 1.686 122.176 120.400 0.149 0.000 2.399 106 D HA 0.084 4.724 4.640 0.000 0.000 0.241 106 D C 0.069 176.380 176.300 0.017 0.000 1.133 106 D CA 0.162 54.222 54.000 0.099 0.000 0.890 106 D CB 0.915 41.747 40.800 0.053 0.000 1.201 106 D HN 0.362 nan 8.370 nan 0.000 0.432 107 I N 2.151 122.625 120.570 -0.159 0.000 2.556 107 I HA 0.074 4.244 4.170 0.000 0.000 0.284 107 I C -2.162 173.700 176.117 -0.424 0.000 1.114 107 I CA -1.561 59.342 61.300 -0.663 0.000 1.418 107 I CB 0.839 38.420 38.000 -0.698 0.000 1.394 107 I HN 0.016 nan 8.210 nan 0.000 0.552 108 P HA -0.005 nan 4.420 nan 0.000 0.268 108 P C 0.887 178.054 177.300 -0.221 0.000 1.204 108 P CA -0.259 62.694 63.100 -0.245 0.000 0.768 108 P CB 0.849 32.426 31.700 -0.204 0.000 0.842 109 V N 3.373 123.214 119.914 -0.122 0.000 2.250 109 V HA -0.305 3.815 4.120 0.000 0.000 0.250 109 V C 2.180 178.087 176.094 -0.311 0.000 1.060 109 V CA 2.302 64.529 62.300 -0.123 0.000 1.030 109 V CB -1.039 30.823 31.823 0.066 0.000 0.643 109 V HN 0.714 nan 8.190 nan 0.000 0.445 110 E N -0.092 119.934 120.200 -0.290 0.000 2.118 110 E HA -0.226 4.124 4.350 0.000 0.000 0.195 110 E C 2.187 178.516 176.600 -0.452 0.000 0.992 110 E CA 1.663 57.749 56.400 -0.523 0.000 0.804 110 E CB -0.179 29.377 29.700 -0.240 0.000 0.741 110 E HN 0.652 nan 8.360 nan 0.000 0.458 111 I N 1.108 121.507 120.570 -0.283 0.000 2.226 111 I HA -0.270 3.900 4.170 0.000 0.000 0.245 111 I C 2.645 178.648 176.117 -0.190 0.000 1.100 111 I CA 0.779 61.956 61.300 -0.204 0.000 1.374 111 I CB -0.211 37.683 38.000 -0.178 0.000 1.057 111 I HN 0.274 nan 8.210 nan 0.000 0.413 112 L N 0.119 121.196 121.223 -0.243 0.000 2.056 112 L HA -0.148 4.192 4.340 0.000 0.000 0.207 112 L C 2.488 179.143 176.870 -0.358 0.000 1.078 112 L CA 1.159 55.905 54.840 -0.156 0.000 0.749 112 L CB -0.041 41.918 42.059 -0.168 0.000 0.901 112 L HN -0.050 nan 8.230 nan 0.000 0.433 113 V N 0.343 119.863 119.914 -0.656 0.000 2.343 113 V HA -0.276 3.844 4.120 0.000 0.000 0.247 113 V C 2.772 178.343 176.094 -0.870 0.000 1.051 113 V CA 2.140 63.822 62.300 -1.031 0.000 1.036 113 V CB -0.733 30.210 31.823 -1.466 0.000 0.654 113 V HN 0.516 nan 8.190 nan 0.000 0.451 114 R N 0.006 120.010 120.500 -0.825 0.000 2.081 114 R HA -0.218 4.122 4.340 0.000 0.000 0.235 114 R C 2.458 178.576 176.300 -0.303 0.000 1.131 114 R CA 1.843 57.572 56.100 -0.618 0.000 0.960 114 R CB -0.210 29.880 30.300 -0.350 0.000 0.856 114 R HN 0.334 nan 8.270 nan 0.000 0.436 115 R N 0.916 121.249 120.500 -0.278 0.000 2.073 115 R HA -0.059 4.281 4.340 0.000 0.000 0.234 115 R C 2.209 178.387 176.300 -0.203 0.000 1.134 115 R CA 1.513 57.454 56.100 -0.266 0.000 0.952 115 R CB -0.868 29.136 30.300 -0.494 0.000 0.850 115 R HN 0.314 nan 8.270 nan 0.000 0.433 116 L N -0.156 120.951 121.223 -0.194 0.000 2.083 116 L HA -0.149 4.191 4.340 0.000 0.000 0.209 116 L C 2.121 178.975 176.870 -0.027 0.000 1.083 116 L CA 1.680 56.462 54.840 -0.097 0.000 0.752 116 L CB -0.273 41.762 42.059 -0.040 0.000 0.899 116 L HN 0.273 nan 8.230 nan 0.000 0.433 117 S N -0.482 115.187 115.700 -0.051 0.000 2.383 117 S HA -0.178 4.292 4.470 0.000 0.000 0.227 117 S C 1.427 176.069 174.600 0.070 0.000 1.026 117 S CA 1.231 59.464 58.200 0.054 0.000 0.981 117 S CB -0.240 63.016 63.200 0.093 0.000 0.818 117 S HN 0.451 nan 8.310 nan 0.000 0.472 118 D N 1.408 121.824 120.400 0.026 0.000 2.144 118 D HA -0.023 4.617 4.640 0.000 0.000 0.200 118 D C 1.853 178.201 176.300 0.081 0.000 0.978 118 D CA 0.610 54.641 54.000 0.052 0.000 0.833 118 D CB -0.232 40.579 40.800 0.018 0.000 0.961 118 D HN 0.249 nan 8.370 nan 0.000 0.470 119 I N 1.096 121.701 120.570 0.059 0.000 2.179 119 I HA -0.225 3.945 4.170 0.000 0.000 0.242 119 I C 2.122 178.362 176.117 0.204 0.000 1.088 119 I CA 1.202 62.575 61.300 0.122 0.000 1.357 119 I CB -0.698 37.321 38.000 0.031 0.000 1.051 119 I HN 0.041 nan 8.210 nan 0.000 0.409 120 K N 0.136 120.611 120.400 0.125 0.000 2.057 120 K HA -0.214 4.106 4.320 0.000 0.000 0.207 120 K C 2.146 178.855 176.600 0.181 0.000 1.049 120 K CA 1.070 57.456 56.287 0.166 0.000 0.931 120 K CB -0.241 32.329 32.500 0.116 0.000 0.714 120 K HN 0.260 nan 8.250 nan 0.000 0.440 121 Q N 0.723 120.601 119.800 0.131 0.000 2.135 121 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 121 Q C 2.058 178.085 176.000 0.046 0.000 0.981 121 Q CA 2.033 57.888 55.803 0.087 0.000 0.856 121 Q CB -0.393 28.395 28.738 0.084 0.000 0.902 121 Q HN 0.419 nan 8.270 nan 0.000 0.425 122 G N -0.362 108.484 108.800 0.077 0.000 2.476 122 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 122 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 122 G C 0.959 175.655 174.900 -0.340 0.000 1.164 122 G CA 0.896 45.925 45.100 -0.118 0.000 0.768 122 G HN 0.417 nan 8.290 nan 0.000 0.560 123 Y N 0.927 121.126 120.300 -0.170 0.000 2.716 123 Y HA 0.037 4.587 4.550 0.000 0.000 0.302 123 Y C 2.898 178.690 175.900 -0.180 0.000 1.160 123 Y CA 1.199 59.201 58.100 -0.164 0.000 1.362 123 Y CB -0.130 38.284 38.460 -0.077 0.000 0.988 123 Y HN 0.137 nan 8.280 nan 0.000 0.546 124 T N -1.644 112.872 114.554 -0.062 0.000 3.037 124 T HA -0.035 4.315 4.350 0.000 0.000 0.252 124 T C 1.699 176.294 174.700 -0.175 0.000 1.073 124 T CA 0.677 62.719 62.100 -0.098 0.000 1.091 124 T CB 0.245 69.081 68.868 -0.053 0.000 0.935 124 T HN 0.355 nan 8.240 nan 0.000 0.488 125 Q N -0.089 119.570 119.800 -0.235 0.000 2.322 125 Q HA 0.115 4.455 4.340 0.000 0.000 0.250 125 Q C -0.349 175.592 176.000 -0.099 0.000 0.853 125 Q CA -0.012 55.693 55.803 -0.163 0.000 0.951 125 Q CB 0.657 29.367 28.738 -0.047 0.000 1.114 125 Q HN 0.727 nan 8.270 nan 0.000 0.523 126 H N -4.725 114.297 119.070 -0.079 0.000 3.017 126 H HA 0.626 5.182 4.556 0.000 0.000 0.346 126 H C 0.337 175.582 175.328 -0.140 0.000 1.286 126 H CA -0.288 55.706 56.048 -0.090 0.000 1.120 126 H CB 1.174 30.895 29.762 -0.070 0.000 1.860 126 H HN 0.045 nan 8.280 nan 0.000 0.542 127 G N -0.458 108.362 108.800 0.032 0.000 2.254 127 G HA2 0.004 3.964 3.960 0.000 0.000 0.225 127 G HA3 0.004 3.964 3.960 0.000 0.000 0.225 127 G C 1.286 176.133 174.900 -0.089 0.000 1.003 127 G CA 0.652 45.716 45.100 -0.060 0.000 0.622 127 G HN 1.996 nan 8.290 nan 0.000 0.507 128 G N -0.233 108.518 108.800 -0.082 0.000 2.225 128 G HA2 -0.189 3.771 3.960 0.000 0.000 0.267 128 G HA3 -0.189 3.771 3.960 0.000 0.000 0.267 128 G C 0.335 175.197 174.900 -0.062 0.000 1.024 128 G CA 1.103 46.168 45.100 -0.059 0.000 0.784 128 G HN 1.397 nan 8.290 nan 0.000 0.507 129 L N -0.647 120.518 121.223 -0.097 0.000 2.334 129 L HA 0.634 4.974 4.340 0.000 0.000 0.270 129 L C 1.325 178.182 176.870 -0.022 0.000 1.018 129 L CA -1.478 53.325 54.840 -0.061 0.000 0.811 129 L CB 1.181 43.190 42.059 -0.084 0.000 1.271 129 L HN 0.408 nan 8.230 nan 0.000 0.443 130 R N 0.631 121.119 120.500 -0.021 0.000 2.641 130 R HA 0.402 4.742 4.340 0.000 0.000 0.269 130 R C -2.613 173.651 176.300 -0.061 0.000 1.074 130 R CA -1.302 54.778 56.100 -0.033 0.000 1.133 130 R CB -0.284 29.989 30.300 -0.045 0.000 1.029 130 R HN 0.219 nan 8.270 nan 0.000 0.488 131 P HA 0.085 nan 4.420 nan 0.000 0.275 131 P C -0.950 176.209 177.300 -0.236 0.000 1.266 131 P CA -0.368 62.680 63.100 -0.087 0.000 0.793 131 P CB 0.316 32.015 31.700 -0.002 0.000 1.074 132 F N -0.502 119.354 119.950 -0.158 0.000 2.427 132 F HA 0.363 4.890 4.527 0.000 0.000 0.352 132 F C 1.687 177.408 175.800 -0.131 0.000 1.100 132 F CA 0.153 58.048 58.000 -0.176 0.000 1.191 132 F CB 0.215 39.071 39.000 -0.239 0.000 1.128 132 F HN 0.248 nan 8.300 nan 0.000 0.533 133 G N 3.281 112.108 108.800 0.044 0.000 3.458 133 G HA2 0.449 4.409 3.960 0.000 0.000 0.256 133 G HA3 0.449 4.409 3.960 0.000 0.000 0.256 133 G C -0.855 174.006 174.900 -0.065 0.000 0.938 133 G CA -0.089 45.007 45.100 -0.006 0.000 1.890 133 G HN 0.426 nan 8.290 nan 0.000 0.639 134 V N -0.075 119.765 119.914 -0.123 0.000 2.971 134 V HA 0.655 4.775 4.120 0.000 0.000 0.309 134 V C -0.357 175.514 176.094 -0.373 0.000 1.130 134 V CA -0.761 61.347 62.300 -0.319 0.000 0.964 134 V CB 2.436 33.932 31.823 -0.545 0.000 1.029 134 V HN 0.315 nan 8.190 nan 0.000 0.427 135 S N 2.784 118.225 115.700 -0.431 0.000 2.557 135 S HA 0.795 5.265 4.470 0.000 0.000 0.291 135 S C -1.164 173.206 174.600 -0.384 0.000 1.116 135 S CA -0.350 57.670 58.200 -0.300 0.000 0.992 135 S CB 1.127 64.241 63.200 -0.144 0.000 1.028 135 S HN 0.473 nan 8.310 nan 0.000 0.484 136 F N 2.092 121.958 119.950 -0.140 0.000 2.538 136 F HA 0.624 5.151 4.527 0.000 0.000 0.325 136 F C 0.019 175.639 175.800 -0.301 0.000 1.066 136 F CA -0.996 56.805 58.000 -0.331 0.000 0.946 136 F CB 1.350 39.919 39.000 -0.719 0.000 1.199 136 F HN 0.281 nan 8.300 nan 0.000 0.473 137 I N 2.940 123.463 120.570 -0.078 0.000 2.410 137 I HA 0.255 4.425 4.170 0.000 0.000 0.286 137 I C -1.321 174.750 176.117 -0.078 0.000 1.009 137 I CA -0.760 60.531 61.300 -0.014 0.000 1.111 137 I CB 1.212 39.200 38.000 -0.020 0.000 1.262 137 I HN 0.447 nan 8.210 nan 0.000 0.443 138 Y N 4.782 125.174 120.300 0.154 0.000 2.320 138 Y HA 0.640 5.190 4.550 0.000 0.000 0.334 138 Y C 0.457 176.438 175.900 0.136 0.000 1.055 138 Y CA -0.853 57.317 58.100 0.117 0.000 1.143 138 Y CB 1.534 40.070 38.460 0.127 0.000 1.193 138 Y HN 0.554 nan 8.280 nan 0.000 0.477 139 A N 2.559 125.517 122.820 0.230 0.000 2.310 139 A HA 0.855 5.175 4.320 0.000 0.000 0.304 139 A C -0.001 177.704 177.584 0.202 0.000 1.231 139 A CA -0.076 52.071 52.037 0.183 0.000 0.799 139 A CB 0.345 19.402 19.000 0.095 0.000 1.162 139 A HN 0.914 nan 8.150 nan 0.000 0.486 140 G N 0.039 108.982 108.800 0.239 0.000 2.682 140 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 140 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 140 G C -1.997 173.061 174.900 0.263 0.000 1.425 140 G CA -0.493 44.742 45.100 0.226 0.000 0.807 140 G HN 1.033 nan 8.290 nan 0.000 0.482 141 Y N 0.900 121.239 120.300 0.065 0.000 2.457 141 Y HA 0.589 5.139 4.550 0.000 0.000 0.343 141 Y C -1.436 174.436 175.900 -0.047 0.000 0.994 141 Y CA -0.937 57.135 58.100 -0.046 0.000 1.031 141 Y CB 2.256 40.609 38.460 -0.179 0.000 1.246 141 Y HN 0.885 nan 8.280 nan 0.000 0.449 142 D N 1.949 121.894 120.400 -0.758 0.000 2.583 142 D HA 0.180 4.820 4.640 0.000 0.000 0.248 142 D C -0.603 175.258 176.300 -0.731 0.000 1.209 142 D CA -0.670 53.043 54.000 -0.479 0.000 0.848 142 D CB 1.105 41.779 40.800 -0.210 0.000 1.431 142 D HN 0.461 nan 8.370 nan 0.000 0.436 143 D N -0.193 120.004 120.400 -0.339 0.000 2.338 143 D HA -0.102 4.538 4.640 0.000 0.000 0.239 143 D C 0.814 176.970 176.300 -0.240 0.000 1.095 143 D CA 0.065 53.923 54.000 -0.237 0.000 0.888 143 D CB 0.022 40.784 40.800 -0.064 0.000 0.899 143 D HN 0.490 nan 8.370 nan 0.000 0.525 144 R N -0.601 119.715 120.500 -0.307 0.000 2.437 144 R HA 0.321 4.661 4.340 0.000 0.000 0.257 144 R C 0.570 176.571 176.300 -0.498 0.000 0.927 144 R CA 0.227 56.087 56.100 -0.400 0.000 1.078 144 R CB 0.565 30.579 30.300 -0.476 0.000 1.161 144 R HN 0.226 nan 8.270 nan 0.000 0.529 145 G N -0.633 107.984 108.800 -0.304 0.000 2.894 145 G HA2 0.128 4.088 3.960 0.000 0.000 0.164 145 G HA3 0.128 4.088 3.960 0.000 0.000 0.164 145 G C -1.522 173.149 174.900 -0.382 0.000 1.180 145 G CA -0.647 44.140 45.100 -0.522 0.000 0.997 145 G HN 0.042 nan 8.290 nan 0.000 0.572 146 Y N 1.904 122.292 120.300 0.146 0.000 2.465 146 Y HA 0.498 5.048 4.550 0.000 0.000 0.331 146 Y C 0.920 176.863 175.900 0.071 0.000 1.102 146 Y CA 0.454 58.663 58.100 0.182 0.000 1.358 146 Y CB 0.751 39.330 38.460 0.198 0.000 1.213 146 Y HN 0.243 nan 8.280 nan 0.000 0.525 147 Q N 2.336 122.260 119.800 0.206 0.000 2.423 147 Q HA 0.694 5.034 4.340 0.000 0.000 0.278 147 Q C -1.822 174.187 176.000 0.016 0.000 1.097 147 Q CA -1.239 54.578 55.803 0.025 0.000 0.809 147 Q CB 2.957 31.716 28.738 0.035 0.000 1.391 147 Q HN 0.505 nan 8.270 nan 0.000 0.428 148 L N 1.855 122.964 121.223 -0.190 0.000 2.438 148 L HA 0.558 4.898 4.340 0.000 0.000 0.270 148 L C -1.990 174.789 176.870 -0.152 0.000 0.972 148 L CA -0.203 54.616 54.840 -0.034 0.000 0.831 148 L CB 1.375 43.456 42.059 0.036 0.000 1.273 148 L HN 0.593 nan 8.230 nan 0.000 0.405 149 Y N 1.543 122.027 120.300 0.308 0.000 2.605 149 Y HA 0.792 5.342 4.550 0.000 0.000 0.343 149 Y C 0.073 176.289 175.900 0.527 0.000 1.036 149 Y CA -0.791 57.548 58.100 0.398 0.000 1.065 149 Y CB 2.624 41.225 38.460 0.236 0.000 1.288 149 Y HN 0.450 nan 8.280 nan 0.000 0.481 150 T N 1.321 116.322 114.554 0.745 0.000 2.933 150 T HA 0.634 4.984 4.350 0.000 0.000 0.305 150 T C -1.476 173.561 174.700 0.562 0.000 1.092 150 T CA -0.706 61.722 62.100 0.547 0.000 1.008 150 T CB 0.770 69.846 68.868 0.346 0.000 1.102 150 T HN 0.730 nan 8.240 nan 0.000 0.469 151 S N 3.110 119.097 115.700 0.479 0.000 2.549 151 S HA 0.828 5.298 4.470 0.000 0.000 0.280 151 S C -0.783 173.948 174.600 0.218 0.000 1.109 151 S CA -0.956 57.490 58.200 0.410 0.000 0.905 151 S CB 1.612 65.129 63.200 0.528 0.000 1.081 151 S HN 0.917 nan 8.310 nan 0.000 0.477 152 N N 0.129 118.923 118.700 0.158 0.000 2.701 152 N HA 0.665 5.405 4.740 0.000 0.000 0.290 152 N C -2.710 172.834 175.510 0.056 0.000 1.338 152 N CA -2.155 50.931 53.050 0.061 0.000 0.799 152 N CB 0.184 38.702 38.487 0.052 0.000 1.491 152 N HN 0.232 nan 8.380 nan 0.000 0.540 153 P HA -0.232 nan 4.420 nan 0.000 0.218 153 P C 0.904 178.239 177.300 0.058 0.000 1.147 153 P CA 1.894 65.018 63.100 0.040 0.000 0.827 153 P CB -0.016 31.697 31.700 0.021 0.000 0.778 154 S N -2.244 113.488 115.700 0.054 0.000 2.453 154 S HA 0.089 4.559 4.470 0.000 0.000 0.231 154 S C 1.778 176.424 174.600 0.076 0.000 1.005 154 S CA 0.957 59.187 58.200 0.050 0.000 0.949 154 S CB -1.199 62.028 63.200 0.045 0.000 0.774 154 S HN 0.305 nan 8.310 nan 0.000 0.510 155 G N 1.310 110.174 108.800 0.107 0.000 2.176 155 G HA2 -0.255 3.705 3.960 0.000 0.000 0.232 155 G HA3 -0.255 3.705 3.960 0.000 0.000 0.232 155 G C -0.140 174.865 174.900 0.176 0.000 0.986 155 G CA 0.032 45.214 45.100 0.137 0.000 0.643 155 G HN 0.709 nan 8.290 nan 0.000 0.522 156 N N 0.069 118.858 118.700 0.149 0.000 2.529 156 N HA 0.581 5.321 4.740 0.000 0.000 0.278 156 N C -0.214 175.433 175.510 0.228 0.000 1.146 156 N CA -0.358 52.768 53.050 0.126 0.000 0.980 156 N CB 0.484 39.013 38.487 0.069 0.000 1.124 156 N HN 0.535 nan 8.380 nan 0.000 0.458 157 Y N -0.268 120.092 120.300 0.100 0.000 2.553 157 Y HA 0.629 5.179 4.550 0.000 0.000 0.347 157 Y C -1.081 174.907 175.900 0.146 0.000 1.019 157 Y CA -0.900 57.292 58.100 0.152 0.000 1.032 157 Y CB 1.280 39.794 38.460 0.090 0.000 1.284 157 Y HN 0.411 nan 8.280 nan 0.000 0.466 158 T N -0.420 114.331 114.554 0.329 0.000 2.868 158 T HA 0.770 5.120 4.350 0.000 0.000 0.306 158 T C -0.340 174.438 174.700 0.130 0.000 1.224 158 T CA -0.515 61.634 62.100 0.082 0.000 1.012 158 T CB 1.353 70.160 68.868 -0.102 0.000 1.221 158 T HN 1.298 nan 8.240 nan 0.000 0.499 159 G N -0.292 108.350 108.800 -0.263 0.000 2.389 159 G HA2 0.633 4.593 3.960 0.000 0.000 0.317 159 G HA3 0.633 4.593 3.960 0.000 0.000 0.317 159 G C -1.729 172.740 174.900 -0.718 0.000 1.137 159 G CA -0.944 43.905 45.100 -0.418 0.000 0.870 159 G HN 0.674 nan 8.290 nan 0.000 0.496 160 W N -0.295 120.886 121.300 -0.197 0.000 3.047 160 W HA 0.538 5.198 4.660 -0.000 0.000 0.341 160 W C 0.812 177.218 176.519 -0.187 0.000 1.225 160 W CA -0.872 56.376 57.345 -0.161 0.000 1.150 160 W CB 2.060 31.446 29.460 -0.124 0.000 1.470 160 W HN 0.461 nan 8.180 nan 0.000 0.578 161 K N 0.902 121.324 120.400 0.036 0.000 2.276 161 K HA 0.548 4.868 4.320 0.000 0.000 0.198 161 K C 0.184 176.600 176.600 -0.307 0.000 1.052 161 K CA 0.603 56.794 56.287 -0.161 0.000 0.984 161 K CB 0.702 33.013 32.500 -0.316 0.000 0.836 161 K HN 0.317 nan 8.250 nan 0.000 0.490 162 A N 1.091 123.764 122.820 -0.244 0.000 2.540 162 A HA 0.677 4.997 4.320 0.000 0.000 0.297 162 A C -1.715 175.748 177.584 -0.202 0.000 1.056 162 A CA -0.614 51.277 52.037 -0.244 0.000 0.700 162 A CB 1.153 19.916 19.000 -0.395 0.000 1.280 162 A HN 0.122 nan 8.150 nan 0.000 0.398 163 I N 0.781 121.198 120.570 -0.254 0.000 3.099 163 I HA 0.733 4.903 4.170 0.000 0.000 0.308 163 I C -0.684 175.244 176.117 -0.315 0.000 1.405 163 I CA 0.337 61.369 61.300 -0.447 0.000 0.953 163 I CB 2.323 39.811 38.000 -0.854 0.000 1.324 163 I HN 1.219 nan 8.210 nan 0.000 0.495 164 S N 3.796 119.296 115.700 -0.334 0.000 2.588 164 S HA 0.948 5.418 4.470 0.000 0.000 0.275 164 S C -1.057 173.414 174.600 -0.214 0.000 1.130 164 S CA -0.279 57.790 58.200 -0.218 0.000 0.855 164 S CB 1.568 64.671 63.200 -0.162 0.000 1.116 164 S HN 1.440 nan 8.310 nan 0.000 0.472 165 V N -1.822 118.002 119.914 -0.151 0.000 3.114 165 V HA 1.027 5.147 4.120 0.000 0.000 0.308 165 V C 0.582 176.617 176.094 -0.099 0.000 1.168 165 V CA 0.098 62.321 62.300 -0.127 0.000 1.015 165 V CB 0.632 32.388 31.823 -0.111 0.000 1.050 165 V HN 2.446 nan 8.190 nan 0.000 0.433 166 G N 0.874 109.618 108.800 -0.093 0.000 2.484 166 G HA2 0.351 4.311 3.960 0.000 0.000 0.225 166 G HA3 0.351 4.311 3.960 0.000 0.000 0.225 166 G C 0.315 175.169 174.900 -0.078 0.000 1.250 166 G CA -0.120 44.933 45.100 -0.079 0.000 0.926 166 G HN 2.476 nan 8.290 nan 0.000 0.581 167 A N 0.122 122.909 122.820 -0.056 0.000 2.462 167 A HA 0.511 4.831 4.320 0.000 0.000 0.243 167 A C 1.200 178.759 177.584 -0.043 0.000 1.076 167 A CA 1.117 53.128 52.037 -0.043 0.000 0.773 167 A CB -0.283 18.714 19.000 -0.005 0.000 1.010 167 A HN 1.952 nan 8.150 nan 0.000 0.493 168 N N 0.922 119.599 118.700 -0.039 0.000 2.725 168 N HA -0.189 4.551 4.740 0.000 0.000 0.251 168 N C 0.977 176.457 175.510 -0.049 0.000 1.031 168 N CA 1.356 54.386 53.050 -0.035 0.000 0.720 168 N CB -1.861 36.613 38.487 -0.021 0.000 0.930 168 N HN 1.033 nan 8.380 nan 0.000 0.543 169 T N -4.703 109.811 114.554 -0.066 0.000 2.904 169 T HA -0.084 4.266 4.350 0.000 0.000 0.267 169 T C 1.849 176.503 174.700 -0.075 0.000 1.059 169 T CA 1.420 63.468 62.100 -0.086 0.000 1.137 169 T CB 0.032 68.834 68.868 -0.111 0.000 0.879 169 T HN 0.276 nan 8.240 nan 0.000 0.467 170 S N 1.702 117.370 115.700 -0.055 0.000 2.351 170 S HA -0.049 4.421 4.470 0.000 0.000 0.220 170 S C 2.505 177.085 174.600 -0.032 0.000 1.035 170 S CA 1.448 59.625 58.200 -0.039 0.000 1.031 170 S CB -1.017 62.167 63.200 -0.026 0.000 0.928 170 S HN 0.730 nan 8.310 nan 0.000 0.433 171 A N 1.209 124.013 122.820 -0.027 0.000 1.902 171 A HA 0.166 4.486 4.320 0.000 0.000 0.217 171 A C 2.432 180.002 177.584 -0.023 0.000 1.181 171 A CA 1.966 53.991 52.037 -0.019 0.000 0.623 171 A CB -1.316 17.675 19.000 -0.014 0.000 0.818 171 A HN 0.755 nan 8.150 nan 0.000 0.443 172 A N -1.388 121.411 122.820 -0.036 0.000 1.930 172 A HA -0.138 4.182 4.320 0.000 0.000 0.217 172 A C 2.134 179.686 177.584 -0.052 0.000 1.175 172 A CA 1.966 53.977 52.037 -0.042 0.000 0.627 172 A CB -0.445 18.521 19.000 -0.057 0.000 0.815 172 A HN 0.475 nan 8.150 nan 0.000 0.443 173 Q N -0.438 119.321 119.800 -0.069 0.000 2.119 173 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 173 Q C 2.078 178.057 176.000 -0.034 0.000 0.972 173 Q CA 2.258 58.014 55.803 -0.078 0.000 0.847 173 Q CB -0.805 27.875 28.738 -0.097 0.000 0.903 173 Q HN 0.596 nan 8.270 nan 0.000 0.433 174 T N 0.476 115.018 114.554 -0.020 0.000 2.746 174 T HA -0.076 4.274 4.350 0.000 0.000 0.267 174 T C 1.662 176.367 174.700 0.008 0.000 1.039 174 T CA 1.141 63.240 62.100 -0.001 0.000 1.142 174 T CB -0.201 68.667 68.868 0.000 0.000 0.866 174 T HN 0.214 nan 8.240 nan 0.000 0.444 175 L N 0.334 121.560 121.223 0.004 0.000 2.046 175 L HA -0.033 4.307 4.340 0.000 0.000 0.208 175 L C 2.449 179.336 176.870 0.028 0.000 1.077 175 L CA 1.093 55.942 54.840 0.014 0.000 0.747 175 L CB -0.556 41.508 42.059 0.009 0.000 0.896 175 L HN 0.261 nan 8.230 nan 0.000 0.432 176 L N -0.666 120.568 121.223 0.018 0.000 2.056 176 L HA -0.230 4.110 4.340 0.000 0.000 0.207 176 L C 2.640 179.556 176.870 0.077 0.000 1.078 176 L CA 1.209 56.072 54.840 0.039 0.000 0.749 176 L CB -0.452 41.597 42.059 -0.018 0.000 0.901 176 L HN 0.344 nan 8.230 nan 0.000 0.433 177 Q N -0.156 119.673 119.800 0.049 0.000 2.291 177 Q HA -0.231 4.109 4.340 0.000 0.000 0.206 177 Q C 2.216 178.268 176.000 0.087 0.000 0.976 177 Q CA 1.256 57.102 55.803 0.072 0.000 0.875 177 Q CB 0.069 28.836 28.738 0.048 0.000 0.927 177 Q HN 0.488 nan 8.270 nan 0.000 0.450 178 M N -0.454 119.187 119.600 0.069 0.000 2.248 178 M HA -0.083 4.397 4.480 0.000 0.000 0.265 178 M C 0.242 176.580 176.300 0.064 0.000 1.079 178 M CA 1.395 56.729 55.300 0.057 0.000 1.150 178 M CB 0.501 33.125 32.600 0.039 0.000 1.366 178 M HN 0.062 nan 8.290 nan 0.000 0.433 179 D N -0.886 119.561 120.400 0.078 0.000 2.398 179 D HA 0.050 4.690 4.640 0.000 0.000 0.210 179 D C -0.517 175.835 176.300 0.087 0.000 1.094 179 D CA 0.021 54.061 54.000 0.066 0.000 0.839 179 D CB 0.071 40.901 40.800 0.051 0.000 0.963 179 D HN 0.294 nan 8.370 nan 0.000 0.506 180 Y N 3.080 123.390 120.300 0.016 0.000 2.346 180 Y HA 0.174 4.724 4.550 0.000 0.000 0.330 180 Y C 0.121 176.033 175.900 0.020 0.000 1.178 180 Y CA -0.427 57.684 58.100 0.019 0.000 1.331 180 Y CB 0.571 39.046 38.460 0.025 0.000 1.253 180 Y HN -0.229 nan 8.280 nan 0.000 0.529 181 K N 3.709 123.647 120.400 -0.771 0.000 2.565 181 K HA 0.296 4.616 4.320 0.000 0.000 0.249 181 K C -0.499 175.701 176.600 -0.666 0.000 0.958 181 K CA -0.831 55.160 56.287 -0.494 0.000 0.806 181 K CB 1.812 34.171 32.500 -0.235 0.000 1.194 181 K HN 0.450 nan 8.250 nan 0.000 0.434 182 D N 2.365 122.563 120.400 -0.337 0.000 2.218 182 D HA -0.261 4.379 4.640 0.000 0.000 0.194 182 D C 0.869 177.098 176.300 -0.118 0.000 1.007 182 D CA 2.499 56.422 54.000 -0.128 0.000 0.879 182 D CB -0.080 40.728 40.800 0.014 0.000 0.918 182 D HN 0.877 nan 8.370 nan 0.000 0.449 183 D N -1.187 119.139 120.400 -0.123 0.000 2.349 183 D HA -0.014 4.626 4.640 0.000 0.000 0.224 183 D C 0.896 177.140 176.300 -0.093 0.000 1.029 183 D CA -0.132 53.823 54.000 -0.074 0.000 0.879 183 D CB -0.290 40.481 40.800 -0.048 0.000 0.906 183 D HN 0.145 nan 8.370 nan 0.000 0.528 184 M N 0.269 119.765 119.600 -0.173 0.000 2.203 184 M HA -0.022 4.458 4.480 0.000 0.000 0.285 184 M C 0.645 176.906 176.300 -0.064 0.000 1.093 184 M CA 0.640 55.854 55.300 -0.143 0.000 1.126 184 M CB 0.450 32.917 32.600 -0.220 0.000 1.374 184 M HN -0.046 nan 8.290 nan 0.000 0.426 185 K N 0.631 121.008 120.400 -0.039 0.000 2.385 185 K HA 0.290 4.610 4.320 0.000 0.000 0.248 185 K C 0.307 176.904 176.600 -0.004 0.000 0.955 185 K CA -0.461 55.816 56.287 -0.017 0.000 0.816 185 K CB 1.832 34.328 32.500 -0.007 0.000 1.250 185 K HN 0.520 nan 8.250 nan 0.000 0.434 186 V N 2.582 122.491 119.914 -0.008 0.000 2.277 186 V HA -0.334 3.786 4.120 0.000 0.000 0.253 186 V C 1.241 177.365 176.094 0.050 0.000 1.067 186 V CA 2.635 64.940 62.300 0.008 0.000 1.047 186 V CB -0.448 31.377 31.823 0.003 0.000 0.649 186 V HN 0.763 nan 8.190 nan 0.000 0.447 187 D N -0.591 119.839 120.400 0.049 0.000 2.178 187 D HA -0.126 4.514 4.640 0.000 0.000 0.202 187 D C 1.841 178.172 176.300 0.051 0.000 0.974 187 D CA 1.117 55.154 54.000 0.061 0.000 0.841 187 D CB -0.255 40.573 40.800 0.047 0.000 0.953 187 D HN 0.479 nan 8.370 nan 0.000 0.478 188 D N 0.227 120.646 120.400 0.032 0.000 2.117 188 D HA -0.061 4.579 4.640 0.000 0.000 0.198 188 D C 2.092 178.419 176.300 0.045 0.000 0.982 188 D CA 1.188 55.202 54.000 0.023 0.000 0.828 188 D CB -0.471 40.326 40.800 -0.005 0.000 0.967 188 D HN 0.160 nan 8.370 nan 0.000 0.464 189 A N 1.041 123.894 122.820 0.054 0.000 1.883 189 A HA -0.169 4.151 4.320 0.000 0.000 0.217 189 A C 2.381 180.030 177.584 0.108 0.000 1.186 189 A CA 1.036 53.122 52.037 0.082 0.000 0.624 189 A CB -0.837 18.206 19.000 0.071 0.000 0.822 189 A HN 0.194 nan 8.150 nan 0.000 0.444 190 I N -0.762 119.889 120.570 0.135 0.000 2.151 190 I HA -0.314 3.856 4.170 0.000 0.000 0.243 190 I C 2.635 178.853 176.117 0.169 0.000 1.080 190 I CA 2.092 63.533 61.300 0.235 0.000 1.339 190 I CB -0.454 37.672 38.000 0.210 0.000 1.039 190 I HN 0.539 nan 8.210 nan 0.000 0.409 191 E N 1.095 121.349 120.200 0.090 0.000 2.077 191 E HA -0.231 4.119 4.350 0.000 0.000 0.193 191 E C 2.413 179.050 176.600 0.062 0.000 0.989 191 E CA 0.948 57.380 56.400 0.053 0.000 0.800 191 E CB 0.007 29.727 29.700 0.033 0.000 0.746 191 E HN 0.429 nan 8.360 nan 0.000 0.452 192 L N 0.228 121.493 121.223 0.071 0.000 2.046 192 L HA -0.190 4.150 4.340 0.000 0.000 0.208 192 L C 2.440 179.354 176.870 0.073 0.000 1.077 192 L CA 1.370 56.252 54.840 0.069 0.000 0.747 192 L CB -0.411 41.700 42.059 0.086 0.000 0.896 192 L HN 0.235 nan 8.230 nan 0.000 0.432 193 A N 0.077 122.955 122.820 0.096 0.000 1.858 193 A HA -0.225 4.095 4.320 0.000 0.000 0.216 193 A C 2.135 179.788 177.584 0.115 0.000 1.190 193 A CA 1.655 53.749 52.037 0.096 0.000 0.617 193 A CB -0.814 18.255 19.000 0.115 0.000 0.827 193 A HN 0.461 nan 8.150 nan 0.000 0.443 194 L N -0.771 120.539 121.223 0.145 0.000 2.046 194 L HA -0.196 4.144 4.340 0.000 0.000 0.208 194 L C 2.607 179.505 176.870 0.048 0.000 1.077 194 L CA 1.334 56.228 54.840 0.090 0.000 0.747 194 L CB -0.461 41.606 42.059 0.014 0.000 0.896 194 L HN 0.275 nan 8.230 nan 0.000 0.432 195 K N -0.285 120.139 120.400 0.040 0.000 2.026 195 K HA -0.106 4.214 4.320 0.000 0.000 0.208 195 K C 2.110 178.725 176.600 0.025 0.000 1.048 195 K CA 1.774 58.078 56.287 0.027 0.000 0.929 195 K CB -0.755 31.761 32.500 0.026 0.000 0.713 195 K HN 0.309 nan 8.250 nan 0.000 0.439 196 T N 2.644 117.215 114.554 0.028 0.000 2.708 196 T HA -0.094 4.256 4.350 0.000 0.000 0.266 196 T C 2.093 176.799 174.700 0.011 0.000 1.037 196 T CA 1.044 63.154 62.100 0.017 0.000 1.146 196 T CB -0.266 68.609 68.868 0.012 0.000 0.865 196 T HN 0.096 nan 8.240 nan 0.000 0.435 197 L N 0.787 122.021 121.223 0.019 0.000 2.083 197 L HA -0.113 4.227 4.340 0.000 0.000 0.209 197 L C 2.889 179.768 176.870 0.014 0.000 1.083 197 L CA 0.999 55.848 54.840 0.015 0.000 0.752 197 L CB -0.566 41.512 42.059 0.032 0.000 0.899 197 L HN 0.280 nan 8.230 nan 0.000 0.433 198 S N -0.329 115.382 115.700 0.018 0.000 2.400 198 S HA -0.173 4.297 4.470 0.000 0.000 0.232 198 S C 1.845 176.450 174.600 0.009 0.000 1.025 198 S CA 1.366 59.574 58.200 0.013 0.000 0.993 198 S CB 0.004 63.212 63.200 0.014 0.000 0.808 198 S HN 0.377 nan 8.310 nan 0.000 0.478 199 K N 0.556 120.961 120.400 0.008 0.000 2.356 199 K HA 0.071 4.391 4.320 0.000 0.000 0.195 199 K C 1.028 177.630 176.600 0.002 0.000 1.037 199 K CA 0.664 56.954 56.287 0.006 0.000 1.014 199 K CB 0.369 32.872 32.500 0.006 0.000 0.815 199 K HN 0.518 nan 8.250 nan 0.000 0.507 203 D N 0.904 121.305 120.400 0.002 0.000 2.340 203 D HA 0.145 4.785 4.640 0.000 0.000 0.220 203 D C 1.220 177.520 176.300 -0.000 0.000 1.039 203 D CA 0.460 54.462 54.000 0.003 0.000 0.866 203 D CB 0.571 41.375 40.800 0.006 0.000 0.913 203 D HN 0.308 nan 8.370 nan 0.000 0.523 204 S N 0.181 115.880 115.700 -0.001 0.000 2.661 204 S HA 0.223 4.693 4.470 0.000 0.000 0.162 204 S C 0.309 174.909 174.600 -0.001 0.000 0.788 204 S CA -0.199 58.000 58.200 -0.003 0.000 1.003 204 S CB 0.713 63.909 63.200 -0.006 0.000 0.713 204 S HN 0.078 nan 8.310 nan 0.000 0.519 205 L N 2.773 124.004 121.223 0.013 0.000 2.471 205 L HA 0.462 4.802 4.340 0.000 0.000 0.263 205 L C -0.524 176.363 176.870 0.028 0.000 0.985 205 L CA -0.027 54.822 54.840 0.014 0.000 0.868 205 L CB 1.069 43.137 42.059 0.016 0.000 1.203 205 L HN 0.526 nan 8.230 nan 0.000 0.429 206 T N -0.104 114.465 114.554 0.024 0.000 2.948 206 T HA 0.306 4.656 4.350 0.000 0.000 0.285 206 T C 1.097 175.831 174.700 0.058 0.000 1.019 206 T CA 0.028 62.166 62.100 0.064 0.000 1.013 206 T CB 0.807 69.696 68.868 0.035 0.000 1.117 206 T HN 0.492 nan 8.240 nan 0.000 0.533 207 Y N 0.898 121.195 120.300 -0.006 0.000 2.274 207 Y HA -0.046 4.504 4.550 0.000 0.000 0.290 207 Y C 1.838 177.744 175.900 0.009 0.000 1.145 207 Y CA 1.418 59.517 58.100 -0.002 0.000 1.203 207 Y CB -1.127 37.332 38.460 -0.001 0.000 0.984 207 Y HN 0.675 nan 8.280 nan 0.000 0.533 208 D N 0.845 120.636 120.400 -1.015 0.000 2.378 208 D HA -0.168 4.472 4.640 0.000 0.000 0.222 208 D C 1.113 177.238 176.300 -0.291 0.000 0.980 208 D CA 0.731 54.291 54.000 -0.733 0.000 0.907 208 D CB -0.389 39.982 40.800 -0.716 0.000 0.899 208 D HN 0.506 nan 8.370 nan 0.000 0.527 209 R N -0.379 120.009 120.500 -0.185 0.000 2.546 209 R HA 0.412 4.752 4.340 0.000 0.000 0.320 209 R C -0.064 176.213 176.300 -0.039 0.000 1.021 209 R CA -0.179 55.867 56.100 -0.090 0.000 1.088 209 R CB 0.750 31.011 30.300 -0.065 0.000 1.278 209 R HN 0.117 nan 8.270 nan 0.000 0.557 210 L N -0.068 121.142 121.223 -0.021 0.000 2.327 210 L HA 0.488 4.828 4.340 0.000 0.000 0.258 210 L C -0.560 176.342 176.870 0.054 0.000 1.024 210 L CA -0.857 54.004 54.840 0.036 0.000 0.825 210 L CB 2.580 44.686 42.059 0.079 0.000 1.386 210 L HN -0.028 nan 8.230 nan 0.000 0.417 211 E N 1.016 121.259 120.200 0.071 0.000 2.275 211 E HA 0.505 4.855 4.350 0.000 0.000 0.270 211 E C -1.829 174.818 176.600 0.078 0.000 0.882 211 E CA -0.510 55.922 56.400 0.053 0.000 0.758 211 E CB 3.115 32.801 29.700 -0.023 0.000 1.195 211 E HN 0.209 nan 8.360 nan 0.000 0.419 212 F N 1.344 121.200 119.950 -0.156 0.000 2.588 212 F HA 0.727 5.254 4.527 0.000 0.000 0.310 212 F C -1.064 174.505 175.800 -0.386 0.000 1.082 212 F CA -0.351 57.427 58.000 -0.370 0.000 0.929 212 F CB 2.021 40.635 39.000 -0.643 0.000 1.254 212 F HN 0.558 nan 8.300 nan 0.000 0.455 213 A N 1.711 124.186 122.820 -0.575 0.000 2.589 213 A HA 0.766 5.086 4.320 0.000 0.000 0.296 213 A C -1.173 176.271 177.584 -0.233 0.000 1.062 213 A CA -0.364 51.538 52.037 -0.225 0.000 0.686 213 A CB 1.555 20.479 19.000 -0.128 0.000 1.282 213 A HN 0.833 nan 8.150 nan 0.000 0.404 214 T N -0.928 113.644 114.554 0.030 0.000 2.903 214 T HA 0.754 5.104 4.350 0.000 0.000 0.299 214 T C -0.806 173.908 174.700 0.024 0.000 1.093 214 T CA -0.548 61.575 62.100 0.038 0.000 1.002 214 T CB 1.288 70.273 68.868 0.194 0.000 1.127 214 T HN 0.607 nan 8.240 nan 0.000 0.488 215 I N 2.567 123.154 120.570 0.028 0.000 2.464 215 I HA 0.422 4.592 4.170 0.000 0.000 0.277 215 I C 0.445 176.630 176.117 0.114 0.000 1.040 215 I CA -0.696 60.655 61.300 0.085 0.000 1.153 215 I CB 1.200 39.303 38.000 0.172 0.000 1.274 215 I HN 0.576 nan 8.210 nan 0.000 0.469 216 R N 2.797 123.373 120.500 0.126 0.000 3.287 216 R HA 0.772 5.112 4.340 0.000 0.000 0.221 216 R C 0.727 177.137 176.300 0.183 0.000 1.684 216 R CA -0.306 55.878 56.100 0.139 0.000 0.976 216 R CB 0.963 31.333 30.300 0.117 0.000 2.102 216 R HN 0.575 nan 8.270 nan 0.000 0.541 217 A N -0.083 122.755 122.820 0.029 0.000 1.988 217 A HA 0.079 4.399 4.320 0.000 0.000 0.198 217 A C 1.100 178.688 177.584 0.007 0.000 1.507 217 A CA 0.242 52.291 52.037 0.021 0.000 0.901 217 A CB -0.243 18.771 19.000 0.023 0.000 1.007 217 A HN 0.708 nan 8.150 nan 0.000 0.502 218 N N 0.468 119.167 118.700 -0.002 0.000 2.441 218 N HA 0.054 4.794 4.740 0.000 0.000 0.225 218 N C 0.615 176.111 175.510 -0.023 0.000 1.208 218 N CA 0.641 53.683 53.050 -0.012 0.000 0.847 218 N CB -0.110 38.366 38.487 -0.018 0.000 1.121 218 N HN 0.575 nan 8.380 nan 0.000 0.479 219 E N -0.085 120.099 120.200 -0.027 0.000 3.289 219 E HA -0.364 3.986 4.350 0.000 0.000 0.386 219 E C -1.029 175.539 176.600 -0.054 0.000 1.526 219 E CA 1.729 58.107 56.400 -0.037 0.000 1.519 219 E CB -0.612 29.086 29.700 -0.004 0.000 1.657 219 E HN 0.382 nan 8.360 nan 0.000 0.479 220 Y N 0.382 120.688 120.300 0.011 0.000 2.380 220 Y HA 0.240 4.790 4.550 0.000 0.000 0.320 220 Y C -1.530 174.411 175.900 0.068 0.000 1.272 220 Y CA -0.705 57.416 58.100 0.035 0.000 1.165 220 Y CB 0.847 39.324 38.460 0.027 0.000 1.319 220 Y HN 0.361 nan 8.280 nan 0.000 0.443 221 Q N 5.914 125.481 119.800 -0.388 0.000 2.290 221 Q HA 0.356 4.696 4.340 0.000 0.000 0.259 221 Q C -1.222 174.338 176.000 -0.733 0.000 0.941 221 Q CA -0.845 54.735 55.803 -0.372 0.000 0.912 221 Q CB 2.076 30.730 28.738 -0.141 0.000 1.244 221 Q HN 0.420 nan 8.270 nan 0.000 0.441 222 K N 3.900 124.031 120.400 -0.448 0.000 2.507 222 K HA 0.344 4.664 4.320 0.000 0.000 0.253 222 K C -1.227 175.435 176.600 0.103 0.000 0.969 222 K CA -0.607 55.507 56.287 -0.289 0.000 0.908 222 K CB 0.665 33.052 32.500 -0.188 0.000 1.127 222 K HN 0.535 nan 8.250 nan 0.000 0.437 223 I N 5.856 126.472 120.570 0.076 0.000 2.269 223 I HA 0.174 4.344 4.170 0.000 0.000 0.293 223 I C -0.076 176.211 176.117 0.283 0.000 1.106 223 I CA -0.230 61.167 61.300 0.161 0.000 1.248 223 I CB 0.033 38.061 38.000 0.048 0.000 1.444 223 I HN 0.498 nan 8.210 nan 0.000 0.497 224 F N 5.491 125.476 119.950 0.058 0.000 2.642 224 F HA -0.034 4.493 4.527 0.000 0.000 0.371 224 F C 1.185 177.024 175.800 0.064 0.000 1.120 224 F CA 0.045 58.094 58.000 0.082 0.000 1.331 224 F CB 0.325 39.412 39.000 0.144 0.000 1.044 224 F HN 0.369 nan 8.300 nan 0.000 0.594 225 K N 4.175 124.689 120.400 0.191 0.000 2.090 225 K HA 0.208 4.529 4.320 0.000 0.000 0.249 225 K C -1.806 174.888 176.600 0.157 0.000 0.995 225 K CA -1.582 54.782 56.287 0.129 0.000 0.914 225 K CB 0.761 33.300 32.500 0.065 0.000 1.057 225 K HN 0.175 nan 8.250 nan 0.000 0.462 226 P HA -0.292 nan 4.420 nan 0.000 0.216 226 P C 1.288 178.688 177.300 0.167 0.000 1.167 226 P CA 1.496 64.737 63.100 0.236 0.000 0.914 226 P CB 0.231 32.082 31.700 0.250 0.000 0.793 227 Q N 0.153 119.986 119.800 0.056 0.000 2.135 227 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 227 Q C 1.950 177.932 176.000 -0.030 0.000 0.981 227 Q CA 1.883 57.658 55.803 -0.046 0.000 0.856 227 Q CB -0.859 27.853 28.738 -0.043 0.000 0.902 227 Q HN 0.361 nan 8.270 nan 0.000 0.425 228 E N -0.537 119.674 120.200 0.019 0.000 2.150 228 E HA -0.141 4.209 4.350 0.000 0.000 0.193 228 E C 1.974 178.647 176.600 0.121 0.000 0.985 228 E CA 1.193 57.601 56.400 0.013 0.000 0.814 228 E CB -0.135 29.521 29.700 -0.073 0.000 0.752 228 E HN 0.461 nan 8.360 nan 0.000 0.466 229 I N 1.150 121.826 120.570 0.178 0.000 2.286 229 I HA -0.218 3.952 4.170 0.000 0.000 0.245 229 I C 2.598 178.742 176.117 0.044 0.000 1.104 229 I CA 0.883 62.263 61.300 0.132 0.000 1.397 229 I CB -0.192 37.913 38.000 0.175 0.000 1.072 229 I HN 0.006 nan 8.210 nan 0.000 0.417 230 K N 1.069 121.473 120.400 0.007 0.000 2.063 230 K HA -0.226 4.094 4.320 0.000 0.000 0.208 230 K C 1.595 178.138 176.600 -0.095 0.000 1.048 230 K CA 1.884 58.094 56.287 -0.127 0.000 0.928 230 K CB 0.008 32.239 32.500 -0.449 0.000 0.713 230 K HN 0.219 nan 8.250 nan 0.000 0.442 231 D N 0.895 121.250 120.400 -0.074 0.000 2.077 231 D HA -0.187 4.453 4.640 0.000 0.000 0.193 231 D C 1.816 178.089 176.300 -0.045 0.000 0.989 231 D CA 1.047 55.012 54.000 -0.059 0.000 0.831 231 D CB -0.389 40.381 40.800 -0.050 0.000 0.979 231 D HN 0.201 nan 8.370 nan 0.000 0.449 232 I N 0.466 121.017 120.570 -0.033 0.000 2.502 232 I HA -0.210 3.960 4.170 0.000 0.000 0.258 232 I C 1.833 177.895 176.117 -0.092 0.000 1.172 232 I CA 0.747 62.014 61.300 -0.055 0.000 1.430 232 I CB -0.028 37.931 38.000 -0.069 0.000 1.086 232 I HN -0.070 nan 8.210 nan 0.000 0.440 233 L N -0.933 120.242 121.223 -0.080 0.000 2.131 233 L HA -0.035 4.305 4.340 0.000 0.000 0.206 233 L C 2.332 179.179 176.870 -0.039 0.000 1.087 233 L CA 1.346 56.148 54.840 -0.062 0.000 0.767 233 L CB -0.439 41.605 42.059 -0.024 0.000 0.917 233 L HN 0.102 nan 8.230 nan 0.000 0.441 234 V N -0.669 119.222 119.914 -0.038 0.000 2.346 234 V HA -0.183 3.937 4.120 0.000 0.000 0.244 234 V C 2.552 178.631 176.094 -0.026 0.000 1.037 234 V CA 1.134 63.416 62.300 -0.030 0.000 1.029 234 V CB -0.619 31.182 31.823 -0.037 0.000 0.663 234 V HN 0.329 nan 8.190 nan 0.000 0.454 235 K N 1.170 121.553 120.400 -0.028 0.000 2.020 235 K HA -0.184 4.136 4.320 0.000 0.000 0.212 235 K C 2.115 178.705 176.600 -0.017 0.000 1.050 235 K CA 2.139 58.413 56.287 -0.021 0.000 0.929 235 K CB -1.680 30.808 32.500 -0.018 0.000 0.714 235 K HN 0.687 nan 8.250 nan 0.000 0.443 236 T N -1.612 112.928 114.554 -0.023 0.000 3.155 236 T HA 0.141 4.491 4.350 0.000 0.000 0.264 236 T C 1.072 175.765 174.700 -0.012 0.000 1.160 236 T CA 0.650 62.740 62.100 -0.017 0.000 1.075 236 T CB -0.619 68.234 68.868 -0.026 0.000 0.921 236 T HN 0.431 nan 8.240 nan 0.000 0.533 237 G N 1.152 109.945 108.800 -0.013 0.000 2.289 237 G HA2 -0.180 3.780 3.960 0.000 0.000 0.280 237 G HA3 -0.180 3.780 3.960 0.000 0.000 0.280 237 G C 0.379 175.275 174.900 -0.006 0.000 1.089 237 G CA 0.220 45.315 45.100 -0.008 0.000 0.939 237 G HN 0.623 nan 8.290 nan 0.000 0.499 238 I N -0.625 119.940 120.570 -0.008 0.000 4.526 238 I HA 0.062 4.232 4.170 0.000 0.000 0.330 238 I C 1.340 177.458 176.117 0.001 0.000 1.323 238 I CA 0.447 61.746 61.300 -0.002 0.000 1.218 238 I CB -0.146 37.852 38.000 -0.003 0.000 1.233 238 I HN 0.322 nan 8.210 nan 0.000 0.430 239 T N 0.000 114.551 114.554 -0.005 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 239 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658