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 2fj8_1_A DATA FIRST_RESID 4 DATA SEQUENCE KRPWKccDEA VcTRSIPPIc TcMDEVFEcP KTcKScGPSM GDPSRRIcQD DATA SEQUENCE QYVGDPGPIc RPWEccDKAI cTRSNPPTcR cVDEVKKcAP TcKTcLPSRS DATA SEQUENCE RPSRRVcIDS YFGPVPPRcT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.507 176.600 -0.154 0.000 0.988 4 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 4 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 5 R N 1.645 121.925 120.500 -0.368 0.000 2.537 5 R HA 0.136 4.477 4.340 0.001 0.000 0.280 5 R C -1.966 173.885 176.300 -0.748 0.000 1.058 5 R CA -1.101 54.411 56.100 -0.980 0.000 1.057 5 R CB 0.655 30.182 30.300 -1.289 0.000 0.973 5 R HN 0.168 nan 8.270 nan 0.000 0.438 6 P HA 0.015 nan 4.420 nan 0.000 0.237 6 P C -1.257 175.973 177.300 -0.117 0.000 1.178 6 P CA 0.535 63.425 63.100 -0.350 0.000 0.766 6 P CB 0.029 31.641 31.700 -0.147 0.000 0.876 7 W N -2.512 118.692 121.300 -0.160 0.000 3.083 7 W HA 0.562 5.223 4.660 0.001 0.000 0.333 7 W C 0.435 176.884 176.519 -0.118 0.000 1.217 7 W CA -0.876 56.405 57.345 -0.106 0.000 1.170 7 W CB 0.449 29.859 29.460 -0.083 0.000 1.437 7 W HN -0.539 nan 8.180 nan 0.000 0.557 8 K N 1.327 121.829 120.400 0.169 0.000 2.262 8 K HA 0.179 4.499 4.320 0.001 0.000 0.200 8 K C 0.416 177.127 176.600 0.185 0.000 1.049 8 K CA 0.746 57.089 56.287 0.092 0.000 0.979 8 K CB -0.305 32.227 32.500 0.055 0.000 0.773 8 K HN 0.623 nan 8.250 nan 0.000 0.474 9 c N -2.400 116.365 118.600 0.275 0.000 3.239 9 c HA 0.726 5.296 4.570 0.001 0.000 0.317 9 c C -0.745 173.384 174.090 0.065 0.000 1.310 9 c CA -1.565 54.875 56.329 0.184 0.000 1.371 9 c CB 1.198 43.752 42.510 0.075 0.000 1.714 9 c HN 0.339 nan 8.230 nan 0.000 0.473 10 c N 2.466 121.018 118.600 -0.079 0.000 2.607 10 c HA 0.574 5.144 4.570 0.001 0.000 0.350 10 c C 0.691 174.681 174.090 -0.166 0.000 1.101 10 c CA -0.104 56.045 56.329 -0.300 0.000 1.282 10 c CB 0.845 42.898 42.510 -0.762 0.000 1.825 10 c HN 1.019 nan 8.230 nan 0.000 0.460 11 D N 1.632 121.958 120.400 -0.123 0.000 2.234 11 D HA 0.029 4.669 4.640 0.001 0.000 0.205 11 D C 0.486 176.742 176.300 -0.074 0.000 0.962 11 D CA 1.232 55.193 54.000 -0.065 0.000 0.855 11 D CB 0.408 41.210 40.800 0.004 0.000 0.951 11 D HN 0.773 nan 8.370 nan 0.000 0.500 12 E N 0.267 120.390 120.200 -0.128 0.000 3.898 12 E HA 0.454 4.804 4.350 0.001 0.000 0.219 12 E C -0.942 175.559 176.600 -0.165 0.000 1.207 12 E CA -0.316 56.016 56.400 -0.113 0.000 1.240 12 E CB 1.483 31.125 29.700 -0.096 0.000 1.239 12 E HN -0.022 nan 8.360 nan 0.000 0.422 13 A N 1.322 124.049 122.820 -0.155 0.000 2.354 13 A HA 0.354 4.675 4.320 0.001 0.000 0.281 13 A C 0.175 177.723 177.584 -0.061 0.000 1.174 13 A CA -0.339 51.607 52.037 -0.152 0.000 0.828 13 A CB 0.458 19.405 19.000 -0.088 0.000 1.099 13 A HN 0.239 nan 8.150 nan 0.000 0.516 14 V N 3.344 123.229 119.914 -0.048 0.000 2.318 14 V HA 0.299 4.419 4.120 0.001 0.000 0.271 14 V C -0.152 175.960 176.094 0.030 0.000 1.030 14 V CA -0.369 61.926 62.300 -0.009 0.000 0.844 14 V CB 0.175 31.989 31.823 -0.015 0.000 1.015 14 V HN 0.991 nan 8.190 nan 0.000 0.460 15 c N 3.210 121.834 118.600 0.040 0.000 2.707 15 c HA 0.726 5.296 4.570 0.001 0.000 0.313 15 c C 0.783 174.898 174.090 0.042 0.000 1.209 15 c CA -0.771 55.596 56.329 0.062 0.000 1.635 15 c CB 2.082 44.641 42.510 0.082 0.000 2.206 15 c HN 0.904 nan 8.230 nan 0.000 0.485 16 T N -0.446 114.132 114.554 0.040 0.000 2.910 16 T HA 0.292 4.643 4.350 0.001 0.000 0.293 16 T C 0.086 174.801 174.700 0.025 0.000 1.015 16 T CA -0.455 61.660 62.100 0.026 0.000 1.094 16 T CB 0.560 69.440 68.868 0.020 0.000 0.968 16 T HN 0.717 nan 8.240 nan 0.000 0.521 17 R N 2.213 122.724 120.500 0.018 0.000 3.268 17 R HA 0.310 4.651 4.340 0.001 0.000 0.217 17 R C -0.447 175.860 176.300 0.012 0.000 1.568 17 R CA -0.219 55.891 56.100 0.016 0.000 1.322 17 R CB -0.721 29.587 30.300 0.013 0.000 1.280 17 R HN 0.902 nan 8.270 nan 0.000 0.667 18 S N 2.466 118.173 115.700 0.011 0.000 2.607 18 S HA 0.492 4.962 4.470 0.001 0.000 0.273 18 S C -0.685 173.917 174.600 0.003 0.000 1.148 18 S CA -1.081 57.121 58.200 0.005 0.000 0.833 18 S CB 1.695 64.895 63.200 0.000 0.000 1.130 18 S HN 0.179 nan 8.310 nan 0.000 0.470 19 I N 3.089 123.657 120.570 -0.003 0.000 2.359 19 I HA 0.438 4.609 4.170 0.001 0.000 0.284 19 I C -1.820 174.287 176.117 -0.017 0.000 1.018 19 I CA -1.785 59.511 61.300 -0.006 0.000 1.173 19 I CB 0.447 38.445 38.000 -0.003 0.000 1.326 19 I HN 0.676 nan 8.210 nan 0.000 0.462 20 P HA 0.516 nan 4.420 nan 0.000 0.278 20 P C -2.894 174.393 177.300 -0.022 0.000 1.266 20 P CA -1.622 61.460 63.100 -0.029 0.000 0.807 20 P CB 0.110 31.771 31.700 -0.065 0.000 1.094 21 P HA 0.263 nan 4.420 nan 0.000 0.271 21 P C -0.375 176.927 177.300 0.003 0.000 1.218 21 P CA 0.151 63.262 63.100 0.020 0.000 0.780 21 P CB 0.400 32.137 31.700 0.061 0.000 0.901 22 I N 2.393 122.975 120.570 0.020 0.000 2.339 22 I HA 0.325 4.496 4.170 0.001 0.000 0.290 22 I C -0.243 175.928 176.117 0.091 0.000 0.994 22 I CA -0.332 60.984 61.300 0.027 0.000 1.191 22 I CB 0.792 38.800 38.000 0.013 0.000 1.343 22 I HN 0.213 nan 8.210 nan 0.000 0.458 23 c N 3.703 122.405 118.600 0.171 0.000 2.712 23 c HA 0.695 5.266 4.570 0.001 0.000 0.308 23 c C 0.166 174.447 174.090 0.319 0.000 1.201 23 c CA -0.444 56.042 56.329 0.261 0.000 1.554 23 c CB 2.108 44.877 42.510 0.432 0.000 2.117 23 c HN 0.687 nan 8.230 nan 0.000 0.480 24 T N 0.935 115.599 114.554 0.184 0.000 2.861 24 T HA 0.375 4.726 4.350 0.001 0.000 0.287 24 T C -0.776 173.831 174.700 -0.155 0.000 1.003 24 T CA -0.251 61.911 62.100 0.104 0.000 0.977 24 T CB 1.252 70.149 68.868 0.049 0.000 0.996 24 T HN 0.823 nan 8.240 nan 0.000 0.448 25 c N 5.953 124.294 118.600 -0.431 0.000 2.239 25 c HA 0.416 4.986 4.570 0.001 0.000 0.325 25 c C 1.488 175.376 174.090 -0.336 0.000 1.231 25 c CA -0.688 55.221 56.329 -0.700 0.000 1.652 25 c CB -1.182 40.461 42.510 -1.446 0.000 2.284 25 c HN 0.877 nan 8.230 nan 0.000 0.499 26 M N 2.857 122.312 119.600 -0.241 0.000 2.628 26 M HA 0.125 4.605 4.480 0.001 0.000 0.232 26 M C 0.338 176.548 176.300 -0.149 0.000 1.128 26 M CA 0.516 55.725 55.300 -0.151 0.000 1.040 26 M CB -1.073 31.463 32.600 -0.107 0.000 1.608 26 M HN 0.668 nan 8.290 nan 0.000 0.507 27 D N 2.435 122.723 120.400 -0.186 0.000 2.458 27 D HA -0.012 4.629 4.640 0.001 0.000 0.243 27 D C 0.350 176.567 176.300 -0.137 0.000 1.146 27 D CA 0.323 54.236 54.000 -0.145 0.000 0.877 27 D CB 0.581 41.295 40.800 -0.143 0.000 1.176 27 D HN 0.244 nan 8.370 nan 0.000 0.461 28 E N 1.220 121.331 120.200 -0.148 0.000 2.384 28 E HA 0.237 4.588 4.350 0.001 0.000 0.266 28 E C -0.546 175.906 176.600 -0.247 0.000 1.012 28 E CA -0.577 55.687 56.400 -0.227 0.000 0.901 28 E CB 0.647 30.185 29.700 -0.270 0.000 0.967 28 E HN 0.278 nan 8.360 nan 0.000 0.435 29 V N 1.854 121.581 119.914 -0.312 0.000 2.815 29 V HA 0.435 4.556 4.120 0.001 0.000 0.314 29 V C -0.226 175.608 176.094 -0.434 0.000 1.064 29 V CA -0.583 61.591 62.300 -0.211 0.000 0.952 29 V CB 1.360 33.142 31.823 -0.069 0.000 1.020 29 V HN 0.774 nan 8.190 nan 0.000 0.439 30 F N 0.979 120.949 119.950 0.033 0.000 2.720 30 F HA 0.396 4.923 4.527 0.001 0.000 0.301 30 F C 0.994 176.814 175.800 0.033 0.000 1.103 30 F CA 0.143 58.170 58.000 0.044 0.000 1.291 30 F CB 0.595 39.642 39.000 0.078 0.000 1.086 30 F HN 0.811 nan 8.300 nan 0.000 0.592 31 E N -1.397 118.890 120.200 0.146 0.000 2.372 31 E HA 0.294 4.645 4.350 0.001 0.000 0.279 31 E C -1.552 175.082 176.600 0.055 0.000 0.946 31 E CA -1.071 55.381 56.400 0.087 0.000 0.769 31 E CB 1.318 31.073 29.700 0.092 0.000 1.230 31 E HN -0.099 nan 8.360 nan 0.000 0.442 32 c N 3.233 121.855 118.600 0.037 0.000 2.566 32 c HA 0.329 4.900 4.570 0.001 0.000 0.393 32 c C -1.888 172.227 174.090 0.041 0.000 1.309 32 c CA -1.047 55.300 56.329 0.031 0.000 1.801 32 c CB -0.836 41.688 42.510 0.024 0.000 2.493 32 c HN 0.555 nan 8.230 nan 0.000 0.575 33 P HA 0.096 nan 4.420 nan 0.000 0.267 33 P C 0.492 177.816 177.300 0.040 0.000 1.200 33 P CA 0.079 63.211 63.100 0.053 0.000 0.772 33 P CB 0.496 32.239 31.700 0.072 0.000 0.855 34 K N 0.633 121.052 120.400 0.032 0.000 2.211 34 K HA -0.144 4.177 4.320 0.001 0.000 0.204 34 K C 1.115 177.722 176.600 0.012 0.000 1.047 34 K CA 1.950 58.249 56.287 0.020 0.000 0.935 34 K CB -1.037 31.472 32.500 0.016 0.000 0.728 34 K HN 0.482 nan 8.250 nan 0.000 0.452 35 T N -1.554 113.007 114.554 0.011 0.000 3.085 35 T HA 0.020 4.371 4.350 0.001 0.000 0.263 35 T C 1.047 175.743 174.700 -0.006 0.000 1.127 35 T CA -0.005 62.088 62.100 -0.011 0.000 1.103 35 T CB -0.568 68.282 68.868 -0.029 0.000 0.921 35 T HN 0.349 nan 8.240 nan 0.000 0.510 36 c N 2.372 120.988 118.600 0.026 0.000 2.330 36 c HA 0.529 5.099 4.570 0.001 0.000 0.344 36 c C 1.730 175.839 174.090 0.033 0.000 1.273 36 c CA -0.880 55.476 56.329 0.045 0.000 1.879 36 c CB 0.613 43.168 42.510 0.074 0.000 2.376 36 c HN 0.291 nan 8.230 nan 0.000 0.534 37 K N 2.385 122.805 120.400 0.033 0.000 2.062 37 K HA 0.042 4.363 4.320 0.001 0.000 0.205 37 K C 0.790 177.407 176.600 0.029 0.000 1.051 37 K CA 1.078 57.381 56.287 0.027 0.000 0.941 37 K CB -0.291 32.225 32.500 0.027 0.000 0.719 37 K HN 0.891 nan 8.250 nan 0.000 0.440 38 S N -1.177 114.545 115.700 0.037 0.000 2.535 38 S HA 0.419 4.890 4.470 0.001 0.000 0.272 38 S C -0.583 174.036 174.600 0.031 0.000 1.149 38 S CA -1.200 57.017 58.200 0.029 0.000 0.888 38 S CB 1.103 64.318 63.200 0.024 0.000 1.110 38 S HN 0.091 nan 8.310 nan 0.000 0.463 39 c N 1.646 120.257 118.600 0.019 0.000 2.399 39 c HA 1.071 5.642 4.570 0.001 0.000 0.348 39 c C 1.061 175.150 174.090 -0.002 0.000 1.183 39 c CA 0.386 56.720 56.329 0.008 0.000 2.023 39 c CB 0.853 43.362 42.510 -0.001 0.000 2.361 39 c HN 1.396 nan 8.230 nan 0.000 0.521 40 G N 1.607 110.399 108.800 -0.013 0.000 2.488 40 G HA2 0.625 4.586 3.960 0.001 0.000 0.301 40 G HA3 0.625 4.586 3.960 0.001 0.000 0.301 40 G C -3.458 171.424 174.900 -0.030 0.000 1.339 40 G CA -0.628 44.462 45.100 -0.017 0.000 0.803 40 G HN 0.402 nan 8.290 nan 0.000 0.482 41 P HA 0.437 nan 4.420 nan 0.000 0.273 41 P C -0.256 177.023 177.300 -0.035 0.000 1.250 41 P CA -0.216 62.863 63.100 -0.036 0.000 0.793 41 P CB 1.264 32.949 31.700 -0.025 0.000 1.011 42 S N -0.997 114.679 115.700 -0.041 0.000 2.570 42 S HA 0.525 4.996 4.470 0.001 0.000 0.270 42 S C -0.109 174.470 174.600 -0.035 0.000 1.149 42 S CA -0.778 57.398 58.200 -0.039 0.000 0.837 42 S CB 0.767 63.935 63.200 -0.053 0.000 1.124 42 S HN 0.359 nan 8.310 nan 0.000 0.465 43 M N 0.851 120.434 119.600 -0.029 0.000 2.612 43 M HA -0.191 4.290 4.480 0.001 0.000 0.194 43 M C 1.108 177.396 176.300 -0.019 0.000 0.530 43 M CA 1.100 56.386 55.300 -0.024 0.000 0.548 43 M CB -2.071 30.512 32.600 -0.028 0.000 2.013 43 M HN 1.955 nan 8.290 nan 0.000 0.711 44 G N 0.063 108.853 108.800 -0.017 0.000 2.168 44 G HA2 -0.273 3.687 3.960 0.001 0.000 0.257 44 G HA3 -0.273 3.687 3.960 0.001 0.000 0.257 44 G C -0.300 174.592 174.900 -0.014 0.000 0.997 44 G CA 0.564 45.657 45.100 -0.013 0.000 0.708 44 G HN 0.681 nan 8.290 nan 0.000 0.520 45 D N -0.249 120.139 120.400 -0.019 0.000 2.441 45 D HA 0.518 5.159 4.640 0.001 0.000 0.231 45 D C -0.857 175.429 176.300 -0.023 0.000 1.073 45 D CA -2.377 51.611 54.000 -0.020 0.000 0.850 45 D CB 1.481 42.266 40.800 -0.024 0.000 1.062 45 D HN 0.045 nan 8.370 nan 0.000 0.524 46 P HA -0.105 nan 4.420 nan 0.000 0.221 46 P C 0.990 178.276 177.300 -0.024 0.000 1.145 46 P CA 0.940 64.030 63.100 -0.017 0.000 0.795 46 P CB 0.266 31.961 31.700 -0.009 0.000 0.775 47 S N -2.166 113.519 115.700 -0.025 0.000 2.535 47 S HA 0.075 4.546 4.470 0.001 0.000 0.214 47 S C 1.083 175.641 174.600 -0.070 0.000 0.980 47 S CA -0.328 57.853 58.200 -0.032 0.000 0.907 47 S CB -0.383 62.813 63.200 -0.006 0.000 0.790 47 S HN -0.026 nan 8.310 nan 0.000 0.510 48 R N 2.251 122.706 120.500 -0.075 0.000 2.408 48 R HA 0.289 4.629 4.340 0.001 0.000 0.308 48 R C -0.672 175.552 176.300 -0.127 0.000 1.210 48 R CA -0.369 55.662 56.100 -0.116 0.000 1.115 48 R CB 0.251 30.499 30.300 -0.086 0.000 1.127 48 R HN 0.345 nan 8.270 nan 0.000 0.523 49 R N 4.420 124.814 120.500 -0.176 0.000 2.457 49 R HA 0.436 4.777 4.340 0.001 0.000 0.284 49 R C 0.207 176.416 176.300 -0.152 0.000 1.024 49 R CA -0.520 55.495 56.100 -0.141 0.000 1.025 49 R CB 1.214 31.435 30.300 -0.132 0.000 1.063 49 R HN 0.545 nan 8.270 nan 0.000 0.493 50 I N -2.348 118.165 120.570 -0.095 0.000 3.145 50 I HA 0.409 4.580 4.170 0.001 0.000 0.313 50 I C -0.485 175.613 176.117 -0.032 0.000 1.122 50 I CA -1.295 59.958 61.300 -0.079 0.000 0.987 50 I CB 1.895 39.851 38.000 -0.073 0.000 1.236 50 I HN 0.540 nan 8.210 nan 0.000 0.453 51 c N 2.821 121.419 118.600 -0.003 0.000 2.627 51 c HA 0.203 4.773 4.570 0.001 0.000 0.404 51 c C 1.335 175.466 174.090 0.069 0.000 1.340 51 c CA 0.085 56.450 56.329 0.060 0.000 1.758 51 c CB -0.257 42.338 42.510 0.141 0.000 2.501 51 c HN 0.924 nan 8.230 nan 0.000 0.588 52 Q N 1.783 121.622 119.800 0.066 0.000 2.432 52 Q HA 0.031 4.372 4.340 0.001 0.000 0.205 52 Q C 0.019 176.082 176.000 0.105 0.000 0.945 52 Q CA 0.383 56.224 55.803 0.063 0.000 0.924 52 Q CB 0.123 28.885 28.738 0.040 0.000 1.016 52 Q HN 0.771 nan 8.270 nan 0.000 0.503 53 D N 1.968 122.457 120.400 0.148 0.000 2.455 53 D HA -0.038 4.603 4.640 0.001 0.000 0.241 53 D C -0.253 176.188 176.300 0.234 0.000 1.138 53 D CA 0.424 54.522 54.000 0.164 0.000 0.877 53 D CB 0.501 41.395 40.800 0.157 0.000 1.187 53 D HN 0.052 nan 8.370 nan 0.000 0.451 54 Q N 1.560 121.465 119.800 0.176 0.000 2.261 54 Q HA 0.254 4.595 4.340 0.001 0.000 0.252 54 Q C -1.484 174.646 176.000 0.217 0.000 0.915 54 Q CA -0.637 55.285 55.803 0.198 0.000 0.915 54 Q CB 0.667 29.473 28.738 0.112 0.000 1.204 54 Q HN 0.528 nan 8.270 nan 0.000 0.421 55 Y N 3.014 123.377 120.300 0.105 0.000 2.446 55 Y HA 0.501 5.052 4.550 0.001 0.000 0.345 55 Y C -1.527 174.383 175.900 0.017 0.000 0.984 55 Y CA -0.902 57.185 58.100 -0.022 0.000 1.058 55 Y CB 1.545 39.868 38.460 -0.229 0.000 1.220 55 Y HN 0.382 nan 8.280 nan 0.000 0.455 56 V N 5.910 125.365 119.914 -0.765 0.000 2.357 56 V HA 0.883 5.004 4.120 0.001 0.000 0.284 56 V C 0.146 175.679 176.094 -0.934 0.000 1.018 56 V CA 0.215 62.167 62.300 -0.579 0.000 0.841 56 V CB 0.503 32.138 31.823 -0.314 0.000 0.991 56 V HN 1.131 nan 8.190 nan 0.000 0.437 57 G N 3.484 111.975 108.800 -0.515 0.000 2.351 57 G HA2 0.032 3.992 3.960 0.001 0.000 0.353 57 G HA3 0.032 3.992 3.960 0.001 0.000 0.353 57 G C -1.185 173.782 174.900 0.112 0.000 1.358 57 G CA -0.849 44.101 45.100 -0.250 0.000 0.995 57 G HN 0.631 nan 8.290 nan 0.000 0.611 58 D N 0.968 121.471 120.400 0.171 0.000 2.487 58 D HA 0.151 4.791 4.640 0.001 0.000 0.243 58 D C -0.577 175.910 176.300 0.311 0.000 1.154 58 D CA -0.481 53.637 54.000 0.198 0.000 0.876 58 D CB 1.553 42.430 40.800 0.128 0.000 1.161 58 D HN 0.103 nan 8.370 nan 0.000 0.478 59 P HA 0.065 nan 4.420 nan 0.000 0.233 59 P C 0.741 178.282 177.300 0.402 0.000 1.167 59 P CA 0.493 63.874 63.100 0.468 0.000 0.770 59 P CB 0.244 32.190 31.700 0.410 0.000 0.837 60 G N 1.186 110.117 108.800 0.218 0.000 2.725 60 G HA2 -0.128 3.833 3.960 0.001 0.000 0.220 60 G HA3 -0.128 3.833 3.960 0.001 0.000 0.220 60 G C -2.770 172.206 174.900 0.126 0.000 1.357 60 G CA -0.443 44.748 45.100 0.152 0.000 0.866 60 G HN 0.197 nan 8.290 nan 0.000 0.548 61 P HA 0.513 nan 4.420 nan 0.000 0.276 61 P C 0.874 178.190 177.300 0.027 0.000 1.261 61 P CA -0.370 62.756 63.100 0.043 0.000 0.800 61 P CB 0.472 32.184 31.700 0.021 0.000 1.066 62 I N -1.601 118.961 120.570 -0.013 0.000 3.060 62 I HA 0.091 4.261 4.170 0.001 0.000 0.285 62 I C 0.784 176.857 176.117 -0.073 0.000 1.190 62 I CA -0.398 60.872 61.300 -0.049 0.000 1.363 62 I CB 0.027 37.986 38.000 -0.068 0.000 1.396 62 I HN 0.200 nan 8.210 nan 0.000 0.607 63 c N 1.179 119.722 118.600 -0.094 0.000 2.513 63 c HA 0.124 4.695 4.570 0.001 0.000 0.292 63 c C 1.493 175.367 174.090 -0.360 0.000 1.359 63 c CA -0.031 56.239 56.329 -0.099 0.000 1.778 63 c CB -1.057 41.486 42.510 0.055 0.000 2.180 63 c HN 0.830 nan 8.230 nan 0.000 0.509 64 R N 2.549 122.677 120.500 -0.620 0.000 2.784 64 R HA 0.145 4.485 4.340 0.001 0.000 0.266 64 R C -2.130 173.571 176.300 -0.998 0.000 1.044 64 R CA -0.321 54.973 56.100 -1.343 0.000 1.151 64 R CB -0.355 29.373 30.300 -0.953 0.000 1.037 64 R HN 0.110 nan 8.270 nan 0.000 0.478 65 P HA 0.058 nan 4.420 nan 0.000 0.249 65 P C -0.932 175.843 177.300 -0.875 0.000 1.229 65 P CA 0.334 62.790 63.100 -1.073 0.000 0.788 65 P CB 0.170 31.206 31.700 -1.107 0.000 1.072 66 W N -0.968 120.246 121.300 -0.143 0.000 3.259 66 W HA 0.321 4.981 4.660 0.000 0.000 0.331 66 W C 0.673 177.143 176.519 -0.082 0.000 1.144 66 W CA -0.643 56.651 57.345 -0.085 0.000 1.227 66 W CB 0.945 30.371 29.460 -0.057 0.000 1.371 66 W HN -0.216 nan 8.180 nan 0.000 0.491 67 E N 1.629 121.929 120.200 0.167 0.000 2.110 67 E HA -0.105 4.245 4.350 0.001 0.000 0.193 67 E C 0.538 177.211 176.600 0.121 0.000 0.988 67 E CA 1.607 58.067 56.400 0.100 0.000 0.804 67 E CB 0.424 30.158 29.700 0.056 0.000 0.745 67 E HN 0.493 nan 8.360 nan 0.000 0.458 68 c N -2.334 116.345 118.600 0.132 0.000 3.288 68 c HA 0.771 5.341 4.570 0.001 0.000 0.318 68 c C -0.863 173.230 174.090 0.006 0.000 1.356 68 c CA -1.371 54.997 56.329 0.065 0.000 1.359 68 c CB 1.396 43.924 42.510 0.029 0.000 1.688 68 c HN 0.246 nan 8.230 nan 0.000 0.467 69 c N 1.669 120.216 118.600 -0.090 0.000 2.642 69 c HA 0.496 5.066 4.570 0.001 0.000 0.344 69 c C 0.524 174.528 174.090 -0.144 0.000 1.110 69 c CA -0.160 56.052 56.329 -0.196 0.000 1.298 69 c CB 1.355 43.599 42.510 -0.443 0.000 1.827 69 c HN 0.995 nan 8.230 nan 0.000 0.467 70 D N 0.548 120.880 120.400 -0.113 0.000 2.289 70 D HA 0.011 4.652 4.640 0.001 0.000 0.207 70 D C 0.576 176.818 176.300 -0.097 0.000 0.966 70 D CA 1.051 55.000 54.000 -0.085 0.000 0.868 70 D CB 0.330 41.096 40.800 -0.057 0.000 0.943 70 D HN 0.585 nan 8.370 nan 0.000 0.514 71 K N 0.612 120.934 120.400 -0.131 0.000 2.877 71 K HA 0.513 4.833 4.320 0.001 0.000 0.176 71 K C -0.772 175.723 176.600 -0.175 0.000 1.075 71 K CA -0.329 55.885 56.287 -0.122 0.000 0.939 71 K CB 1.979 34.423 32.500 -0.092 0.000 1.237 71 K HN -0.111 nan 8.250 nan 0.000 0.607 72 A N 1.871 124.575 122.820 -0.193 0.000 2.354 72 A HA 0.559 4.880 4.320 0.001 0.000 0.269 72 A C -0.166 177.341 177.584 -0.130 0.000 1.109 72 A CA -0.294 51.605 52.037 -0.231 0.000 0.800 72 A CB 0.177 19.035 19.000 -0.237 0.000 1.045 72 A HN 0.574 nan 8.150 nan 0.000 0.489 73 I N 1.732 122.238 120.570 -0.106 0.000 2.439 73 I HA 0.329 4.500 4.170 0.001 0.000 0.285 73 I C -0.840 175.270 176.117 -0.011 0.000 1.021 73 I CA -0.235 61.038 61.300 -0.045 0.000 1.091 73 I CB 1.624 39.606 38.000 -0.030 0.000 1.242 73 I HN 0.572 nan 8.210 nan 0.000 0.439 74 c N 2.857 121.459 118.600 0.003 0.000 2.802 74 c HA 0.673 5.243 4.570 0.001 0.000 0.307 74 c C 0.887 175.000 174.090 0.038 0.000 1.222 74 c CA -0.572 55.778 56.329 0.034 0.000 1.580 74 c CB 1.974 44.503 42.510 0.032 0.000 2.119 74 c HN 0.841 nan 8.230 nan 0.000 0.479 75 T N 0.031 114.619 114.554 0.057 0.000 2.729 75 T HA 0.248 4.599 4.350 0.001 0.000 0.298 75 T C 0.873 175.603 174.700 0.049 0.000 1.013 75 T CA -0.137 61.993 62.100 0.050 0.000 0.957 75 T CB 0.476 69.379 68.868 0.060 0.000 1.130 75 T HN 0.655 nan 8.240 nan 0.000 0.526 76 R N 0.216 120.742 120.500 0.043 0.000 2.334 76 R HA 0.190 4.531 4.340 0.001 0.000 0.216 76 R C 1.191 177.521 176.300 0.050 0.000 0.905 76 R CA 0.050 56.173 56.100 0.038 0.000 1.064 76 R CB -0.566 29.750 30.300 0.027 0.000 1.046 76 R HN 0.844 nan 8.270 nan 0.000 0.508 77 S N 1.269 117.012 115.700 0.072 0.000 2.600 77 S HA 0.137 4.607 4.470 0.001 0.000 0.265 77 S C 0.194 174.849 174.600 0.093 0.000 1.325 77 S CA -0.599 57.657 58.200 0.094 0.000 1.002 77 S CB 1.079 64.362 63.200 0.138 0.000 0.921 77 S HN 0.078 nan 8.310 nan 0.000 0.554 78 N N 2.014 120.773 118.700 0.098 0.000 2.569 78 N HA 0.469 5.210 4.740 0.001 0.000 0.254 78 N C -2.770 172.798 175.510 0.097 0.000 1.004 78 N CA -1.762 51.329 53.050 0.069 0.000 0.904 78 N CB 0.837 39.353 38.487 0.048 0.000 1.165 78 N HN 0.529 nan 8.380 nan 0.000 0.513 79 P HA 0.438 nan 4.420 nan 0.000 0.276 79 P C -2.853 174.455 177.300 0.014 0.000 1.244 79 P CA -1.142 61.908 63.100 -0.084 0.000 0.801 79 P CB 0.678 32.175 31.700 -0.337 0.000 1.006 80 P HA 0.175 nan 4.420 nan 0.000 0.279 80 P C -0.610 176.819 177.300 0.214 0.000 1.276 80 P CA -0.174 63.004 63.100 0.130 0.000 0.801 80 P CB 0.565 32.317 31.700 0.087 0.000 1.127 81 T N 0.632 115.327 114.554 0.235 0.000 2.795 81 T HA 0.425 4.776 4.350 0.001 0.000 0.282 81 T C -0.319 174.496 174.700 0.192 0.000 0.980 81 T CA -0.010 62.231 62.100 0.236 0.000 1.012 81 T CB -0.098 68.875 68.868 0.175 0.000 0.936 81 T HN 0.382 nan 8.240 nan 0.000 0.457 82 c N 3.250 122.010 118.600 0.266 0.000 2.707 82 c HA 0.825 5.395 4.570 0.001 0.000 0.313 82 c C 0.223 174.502 174.090 0.316 0.000 1.209 82 c CA -1.189 55.275 56.329 0.224 0.000 1.635 82 c CB 1.583 44.202 42.510 0.182 0.000 2.206 82 c HN 1.062 nan 8.230 nan 0.000 0.485 83 R N 0.321 120.910 120.500 0.147 0.000 2.892 83 R HA 0.897 5.237 4.340 0.001 0.000 0.265 83 R C -1.732 174.467 176.300 -0.169 0.000 1.025 83 R CA -0.356 55.842 56.100 0.164 0.000 0.982 83 R CB 0.888 31.276 30.300 0.147 0.000 1.185 83 R HN 0.636 nan 8.270 nan 0.000 0.484 84 c N 1.890 120.347 118.600 -0.240 0.000 2.396 84 c HA 0.365 4.936 4.570 0.001 0.000 0.321 84 c C 0.939 174.925 174.090 -0.173 0.000 1.233 84 c CA -0.643 55.408 56.329 -0.463 0.000 1.440 84 c CB 1.346 43.159 42.510 -1.162 0.000 2.110 84 c HN 0.735 nan 8.230 nan 0.000 0.473 85 V N -0.420 119.412 119.914 -0.136 0.000 3.177 85 V HA 0.226 4.346 4.120 0.001 0.000 0.342 85 V C 0.138 176.199 176.094 -0.055 0.000 1.379 85 V CA 0.091 62.355 62.300 -0.060 0.000 1.191 85 V CB -0.801 30.999 31.823 -0.038 0.000 1.167 85 V HN 0.769 nan 8.190 nan 0.000 0.471 86 D N 2.436 122.788 120.400 -0.080 0.000 2.472 86 D HA 0.179 4.820 4.640 0.001 0.000 0.237 86 D C 0.154 176.446 176.300 -0.013 0.000 1.141 86 D CA 0.730 54.701 54.000 -0.050 0.000 0.875 86 D CB 0.781 41.545 40.800 -0.059 0.000 1.192 86 D HN 0.607 nan 8.370 nan 0.000 0.450 87 E N 0.743 120.939 120.200 -0.006 0.000 2.055 87 E HA 0.367 4.717 4.350 0.001 0.000 0.274 87 E C -0.402 176.204 176.600 0.010 0.000 0.949 87 E CA -0.698 55.706 56.400 0.006 0.000 0.775 87 E CB 1.228 30.930 29.700 0.003 0.000 1.097 87 E HN 0.243 nan 8.360 nan 0.000 0.404 88 V N 0.256 120.182 119.914 0.020 0.000 2.919 88 V HA 0.350 4.471 4.120 0.001 0.000 0.316 88 V C 0.915 177.021 176.094 0.021 0.000 1.077 88 V CA -0.844 61.470 62.300 0.023 0.000 0.977 88 V CB 2.061 33.906 31.823 0.037 0.000 1.039 88 V HN 0.536 nan 8.190 nan 0.000 0.441 89 K N 0.541 120.952 120.400 0.018 0.000 2.097 89 K HA 0.045 4.366 4.320 0.001 0.000 0.205 89 K C 0.612 177.223 176.600 0.018 0.000 1.050 89 K CA 1.430 57.727 56.287 0.016 0.000 0.938 89 K CB 0.061 32.569 32.500 0.013 0.000 0.718 89 K HN 0.696 nan 8.250 nan 0.000 0.442 90 K N 0.389 120.803 120.400 0.022 0.000 2.535 90 K HA 0.197 4.518 4.320 0.001 0.000 0.251 90 K C -1.234 175.384 176.600 0.031 0.000 0.942 90 K CA -0.668 55.633 56.287 0.022 0.000 0.798 90 K CB 1.655 34.165 32.500 0.017 0.000 1.267 90 K HN -0.040 nan 8.250 nan 0.000 0.434 91 c N 2.464 121.084 118.600 0.034 0.000 2.689 91 c HA 0.383 4.953 4.570 0.001 0.000 0.409 91 c C 1.019 175.123 174.090 0.024 0.000 1.293 91 c CA -0.557 55.799 56.329 0.044 0.000 2.136 91 c CB 0.037 42.571 42.510 0.041 0.000 2.719 91 c HN 0.872 nan 8.230 nan 0.000 0.644 92 A N 3.469 126.302 122.820 0.021 0.000 2.466 92 A HA 0.297 4.617 4.320 0.001 0.000 0.238 92 A C -1.046 176.517 177.584 -0.036 0.000 1.074 92 A CA -0.534 51.497 52.037 -0.011 0.000 0.774 92 A CB -0.393 18.587 19.000 -0.032 0.000 1.015 92 A HN 0.763 nan 8.150 nan 0.000 0.498 93 P HA -0.130 nan 4.420 nan 0.000 0.219 93 P C 1.259 178.522 177.300 -0.062 0.000 1.146 93 P CA 1.992 65.070 63.100 -0.037 0.000 0.808 93 P CB -0.090 31.594 31.700 -0.027 0.000 0.779 94 T N -5.242 109.253 114.554 -0.099 0.000 3.129 94 T HA 0.038 4.389 4.350 0.001 0.000 0.251 94 T C 0.777 175.361 174.700 -0.193 0.000 1.117 94 T CA -0.317 61.695 62.100 -0.146 0.000 1.034 94 T CB -1.379 67.370 68.868 -0.198 0.000 0.968 94 T HN 0.069 nan 8.240 nan 0.000 0.526 95 c N 2.714 121.218 118.600 -0.160 0.000 2.576 95 c HA 0.399 4.970 4.570 0.001 0.000 0.401 95 c C 1.947 175.988 174.090 -0.081 0.000 1.314 95 c CA -0.707 55.533 56.329 -0.149 0.000 1.855 95 c CB 0.046 42.506 42.510 -0.082 0.000 2.537 95 c HN 0.673 nan 8.230 nan 0.000 0.578 96 K N 2.604 122.962 120.400 -0.071 0.000 2.076 96 K HA 0.021 4.341 4.320 0.001 0.000 0.204 96 K C 0.202 176.795 176.600 -0.012 0.000 1.051 96 K CA 1.081 57.347 56.287 -0.034 0.000 0.949 96 K CB 0.157 32.643 32.500 -0.023 0.000 0.726 96 K HN 0.766 nan 8.250 nan 0.000 0.443 97 T N 0.485 115.039 114.554 -0.000 0.000 2.930 97 T HA 0.228 4.578 4.350 0.001 0.000 0.313 97 T C -1.397 173.320 174.700 0.027 0.000 1.019 97 T CA -0.635 61.474 62.100 0.015 0.000 1.004 97 T CB 1.194 70.075 68.868 0.022 0.000 0.987 97 T HN 0.163 nan 8.240 nan 0.000 0.456 98 c N 5.803 124.417 118.600 0.023 0.000 2.379 98 c HA 0.860 5.431 4.570 0.001 0.000 0.323 98 c C -0.785 173.322 174.090 0.027 0.000 1.262 98 c CA -0.601 55.746 56.329 0.031 0.000 1.581 98 c CB -0.873 41.651 42.510 0.024 0.000 2.221 98 c HN 0.897 nan 8.230 nan 0.000 0.497 99 L N 6.908 128.150 121.223 0.031 0.000 2.371 99 L HA 0.620 4.961 4.340 0.001 0.000 0.262 99 L C -2.069 174.815 176.870 0.023 0.000 1.006 99 L CA -1.807 53.047 54.840 0.024 0.000 0.818 99 L CB 2.626 44.700 42.059 0.025 0.000 1.354 99 L HN 0.489 nan 8.230 nan 0.000 0.415 100 P HA 0.008 nan 4.420 nan 0.000 0.272 100 P C -0.673 176.636 177.300 0.016 0.000 1.223 100 P CA -0.177 62.932 63.100 0.016 0.000 0.784 100 P CB 1.179 32.886 31.700 0.012 0.000 0.923 101 S N 1.574 117.283 115.700 0.015 0.000 2.545 101 S HA 0.131 4.602 4.470 0.001 0.000 0.275 101 S C 1.433 176.038 174.600 0.009 0.000 1.299 101 S CA -0.548 57.659 58.200 0.012 0.000 1.048 101 S CB 0.156 63.362 63.200 0.011 0.000 0.938 101 S HN 0.439 nan 8.310 nan 0.000 0.496 102 R N 2.680 123.186 120.500 0.009 0.000 2.073 102 R HA -0.034 4.307 4.340 0.001 0.000 0.229 102 R C 2.281 178.584 176.300 0.005 0.000 1.120 102 R CA 1.685 57.789 56.100 0.007 0.000 0.967 102 R CB -0.625 29.679 30.300 0.006 0.000 0.862 102 R HN 0.688 nan 8.270 nan 0.000 0.436 103 S N -0.264 115.438 115.700 0.004 0.000 2.425 103 S HA 0.079 4.549 4.470 0.001 0.000 0.225 103 S C 0.438 175.039 174.600 0.003 0.000 1.024 103 S CA 0.263 58.465 58.200 0.003 0.000 0.951 103 S CB 0.229 63.430 63.200 0.001 0.000 0.796 103 S HN 0.240 nan 8.310 nan 0.000 0.498 104 R N 1.051 121.553 120.500 0.004 0.000 2.477 104 R HA 0.293 4.633 4.340 0.001 0.000 0.285 104 R C -2.518 173.785 176.300 0.006 0.000 1.415 104 R CA -1.725 54.377 56.100 0.004 0.000 1.446 104 R CB 1.241 31.543 30.300 0.003 0.000 1.110 104 R HN 0.210 nan 8.270 nan 0.000 0.590 105 P HA -0.160 nan 4.420 nan 0.000 0.222 105 P C 1.082 178.386 177.300 0.007 0.000 1.147 105 P CA 1.142 64.246 63.100 0.006 0.000 0.790 105 P CB 0.320 32.023 31.700 0.005 0.000 0.780 106 S N -2.516 113.188 115.700 0.006 0.000 2.593 106 S HA 0.139 4.609 4.470 0.001 0.000 0.217 106 S C 0.966 175.571 174.600 0.009 0.000 0.966 106 S CA -0.188 58.017 58.200 0.007 0.000 0.914 106 S CB -0.292 62.911 63.200 0.006 0.000 0.776 106 S HN -0.100 nan 8.310 nan 0.000 0.523 107 R N 0.908 121.414 120.500 0.010 0.000 2.856 107 R HA 0.642 4.983 4.340 0.001 0.000 0.258 107 R C -0.150 176.159 176.300 0.015 0.000 1.066 107 R CA -0.610 55.498 56.100 0.012 0.000 1.045 107 R CB 0.820 31.127 30.300 0.010 0.000 1.178 107 R HN 0.253 nan 8.270 nan 0.000 0.499 108 R N -0.222 120.290 120.500 0.020 0.000 2.867 108 R HA 0.642 4.982 4.340 0.001 0.000 0.268 108 R C -1.025 175.296 176.300 0.035 0.000 1.014 108 R CA -1.061 55.055 56.100 0.026 0.000 0.946 108 R CB 2.285 32.601 30.300 0.028 0.000 1.208 108 R HN 0.238 nan 8.270 nan 0.000 0.477 109 V N 0.680 120.619 119.914 0.041 0.000 2.588 109 V HA 0.249 4.370 4.120 0.001 0.000 0.304 109 V C -0.369 175.773 176.094 0.079 0.000 1.042 109 V CA -0.958 61.375 62.300 0.055 0.000 0.877 109 V CB 2.021 33.869 31.823 0.042 0.000 0.996 109 V HN 0.863 nan 8.190 nan 0.000 0.425 110 c N 6.496 125.172 118.600 0.127 0.000 2.415 110 c HA 0.505 5.076 4.570 0.001 0.000 0.369 110 c C 1.574 175.771 174.090 0.178 0.000 1.279 110 c CA -0.378 56.048 56.329 0.162 0.000 1.886 110 c CB -0.920 41.752 42.510 0.270 0.000 2.468 110 c HN 0.925 nan 8.230 nan 0.000 0.553 111 I N 1.673 122.319 120.570 0.127 0.000 3.875 111 I HA 0.321 4.492 4.170 0.001 0.000 0.329 111 I C 0.076 176.278 176.117 0.142 0.000 1.295 111 I CA -0.157 61.216 61.300 0.122 0.000 1.129 111 I CB -0.439 37.606 38.000 0.075 0.000 1.008 111 I HN 0.410 nan 8.210 nan 0.000 0.413 112 D N 2.421 122.915 120.400 0.157 0.000 2.423 112 D HA 0.107 4.748 4.640 0.001 0.000 0.238 112 D C 0.064 176.508 176.300 0.241 0.000 1.142 112 D CA 0.432 54.513 54.000 0.135 0.000 0.884 112 D CB 1.137 41.950 40.800 0.022 0.000 1.199 112 D HN 0.186 nan 8.370 nan 0.000 0.438 113 S N 0.865 116.686 115.700 0.201 0.000 2.549 113 S HA 0.555 5.026 4.470 0.001 0.000 0.297 113 S C -1.482 173.298 174.600 0.300 0.000 1.115 113 S CA -0.652 57.702 58.200 0.257 0.000 1.059 113 S CB 0.410 63.705 63.200 0.158 0.000 1.046 113 S HN 0.387 nan 8.310 nan 0.000 0.506 114 Y N 3.584 124.008 120.300 0.206 0.000 2.441 114 Y HA 0.473 5.023 4.550 0.001 0.000 0.334 114 Y C -1.649 174.397 175.900 0.244 0.000 1.061 114 Y CA -1.168 57.016 58.100 0.140 0.000 1.032 114 Y CB 1.153 39.584 38.460 -0.047 0.000 1.266 114 Y HN 0.713 nan 8.280 nan 0.000 0.441 115 F N 6.200 125.836 119.950 -0.524 0.000 2.413 115 F HA 0.689 5.217 4.527 0.001 0.000 0.359 115 F C 0.213 175.692 175.800 -0.536 0.000 1.122 115 F CA 0.513 58.282 58.000 -0.386 0.000 1.160 115 F CB 0.060 38.869 39.000 -0.318 0.000 1.146 115 F HN 0.704 nan 8.300 nan 0.000 0.514 116 G N 5.155 113.680 108.800 -0.457 0.000 2.316 116 G HA2 0.268 4.229 3.960 0.001 0.000 0.296 116 G HA3 0.268 4.229 3.960 0.001 0.000 0.296 116 G C -3.419 171.458 174.900 -0.038 0.000 1.399 116 G CA -1.182 43.749 45.100 -0.280 0.000 0.833 116 G HN 0.295 nan 8.290 nan 0.000 0.565 117 P HA 0.286 nan 4.420 nan 0.000 0.267 117 P C 0.590 177.947 177.300 0.095 0.000 1.200 117 P CA -0.329 62.787 63.100 0.027 0.000 0.772 117 P CB 0.620 32.328 31.700 0.013 0.000 0.855 118 V N 5.043 124.994 119.914 0.062 0.000 2.625 118 V HA -0.053 4.068 4.120 0.001 0.000 0.305 118 V C -1.324 174.809 176.094 0.066 0.000 1.055 118 V CA -0.379 61.953 62.300 0.054 0.000 1.209 118 V CB -0.951 30.880 31.823 0.013 0.000 0.877 118 V HN 0.655 nan 8.190 nan 0.000 0.489 119 P HA 0.252 nan 4.420 nan 0.000 0.272 119 P C -2.547 174.769 177.300 0.026 0.000 1.240 119 P CA -1.377 61.781 63.100 0.097 0.000 0.791 119 P CB -0.244 31.532 31.700 0.127 0.000 0.978 120 P HA 0.158 nan 4.420 nan 0.000 0.269 120 P C 0.068 177.362 177.300 -0.010 0.000 1.215 120 P CA 0.076 63.181 63.100 0.010 0.000 0.780 120 P CB 0.568 32.279 31.700 0.017 0.000 0.898 121 R N 0.870 121.358 120.500 -0.019 0.000 2.643 121 R HA 0.101 4.442 4.340 0.001 0.000 0.270 121 R C 1.124 177.413 176.300 -0.018 0.000 1.061 121 R CA -0.348 55.734 56.100 -0.030 0.000 1.107 121 R CB 0.034 30.318 30.300 -0.027 0.000 0.999 121 R HN 0.537 nan 8.270 nan 0.000 0.460 122 c N 0.812 119.398 118.600 -0.023 0.000 2.475 122 c HA -0.002 4.569 4.570 0.001 0.000 0.279 122 c C 1.242 175.326 174.090 -0.010 0.000 1.322 122 c CA 0.585 56.907 56.329 -0.011 0.000 1.734 122 c CB -0.297 42.206 42.510 -0.012 0.000 2.005 122 c HN 0.732 nan 8.230 nan 0.000 0.495 123 T N 0.000 114.545 114.554 -0.015 0.000 3.816 123 T HA 0.000 4.351 4.350 0.001 0.000 0.228 123 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 123 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658