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 2xqr_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLVETTcKNT PNYQLcLKTL LSDKRSATGD ITTLALIMVD AIKAKANQAA DATA SEQUENCE VTISKLRHSN PPAAWKGPLK NcAFSYKVIL TASLPEAIEA LTKGDPKFAE DATA SEQUENCE DGMVGSSGDA QEcEEYFKGS KSPFSALNIA VHELSDVGRA IVRNLL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.524 175.510 0.024 0.000 1.280 2 N CA 0.000 53.063 53.050 0.023 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 L N 0.164 121.397 121.223 0.016 0.000 2.141 3 L HA 0.186 4.526 4.340 -0.000 0.000 0.209 3 L C 1.518 178.398 176.870 0.017 0.000 1.094 3 L CA 1.356 56.205 54.840 0.015 0.000 0.763 3 L CB -0.086 41.978 42.059 0.008 0.000 0.908 3 L HN 0.153 nan 8.230 nan 0.000 0.437 4 V N -0.361 119.560 119.914 0.012 0.000 2.358 4 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 4 V C 2.548 178.658 176.094 0.025 0.000 1.047 4 V CA 1.668 63.969 62.300 0.003 0.000 1.035 4 V CB -0.594 31.220 31.823 -0.015 0.000 0.658 4 V HN 0.447 nan 8.190 nan 0.000 0.452 5 E N 0.711 120.946 120.200 0.058 0.000 2.047 5 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 5 E C 2.440 179.135 176.600 0.158 0.000 0.987 5 E CA 2.006 58.491 56.400 0.142 0.000 0.799 5 E CB -0.681 29.094 29.700 0.125 0.000 0.752 5 E HN 0.805 nan 8.360 nan 0.000 0.449 6 T N -0.760 113.845 114.554 0.085 0.000 2.777 6 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 6 T C 2.134 176.871 174.700 0.062 0.000 1.040 6 T CA 1.702 63.840 62.100 0.062 0.000 1.141 6 T CB -0.694 68.195 68.868 0.034 0.000 0.868 6 T HN -0.041 nan 8.240 nan 0.000 0.444 7 T N 1.235 115.819 114.554 0.051 0.000 2.746 7 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 7 T C 2.253 176.987 174.700 0.056 0.000 1.039 7 T CA 1.411 63.533 62.100 0.038 0.000 1.142 7 T CB -0.896 67.983 68.868 0.018 0.000 0.866 7 T HN 0.505 nan 8.240 nan 0.000 0.444 8 c N 1.180 119.830 118.600 0.083 0.000 2.435 8 c HA 0.048 4.618 4.570 -0.000 0.000 0.279 8 c C 2.690 176.939 174.090 0.265 0.000 1.321 8 c CA 0.201 56.599 56.329 0.115 0.000 1.752 8 c CB -0.766 41.734 42.510 -0.017 0.000 1.959 8 c HN 0.574 nan 8.230 nan 0.000 0.500 9 K N 0.905 121.466 120.400 0.267 0.000 2.063 9 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 9 K C 0.685 177.328 176.600 0.071 0.000 1.048 9 K CA 1.326 57.692 56.287 0.133 0.000 0.928 9 K CB -0.323 32.195 32.500 0.031 0.000 0.713 9 K HN 0.627 nan 8.250 nan 0.000 0.442 10 N N 1.190 119.925 118.700 0.059 0.000 2.843 10 N HA -0.011 4.729 4.740 -0.000 0.000 0.284 10 N C -0.828 174.701 175.510 0.031 0.000 1.274 10 N CA -0.154 52.915 53.050 0.032 0.000 1.045 10 N CB 0.521 39.020 38.487 0.019 0.000 1.370 10 N HN 0.189 nan 8.380 nan 0.000 0.525 11 T N -4.044 110.538 114.554 0.046 0.000 2.883 11 T HA 0.374 4.724 4.350 -0.000 0.000 0.296 11 T C -2.212 172.507 174.700 0.031 0.000 1.117 11 T CA -1.799 60.320 62.100 0.030 0.000 1.006 11 T CB 1.960 70.846 68.868 0.030 0.000 1.191 11 T HN -0.248 nan 8.240 nan 0.000 0.508 12 P HA 0.164 nan 4.420 nan 0.000 0.230 12 P C -0.050 177.264 177.300 0.024 0.000 1.158 12 P CA 0.605 63.710 63.100 0.009 0.000 0.769 12 P CB 0.109 31.799 31.700 -0.016 0.000 0.807 13 N N -1.227 117.494 118.700 0.034 0.000 2.653 13 N HA 0.025 4.765 4.740 -0.000 0.000 0.261 13 N C -0.040 175.515 175.510 0.074 0.000 1.216 13 N CA -0.530 52.549 53.050 0.049 0.000 0.784 13 N CB 0.323 38.818 38.487 0.013 0.000 1.327 13 N HN -0.192 nan 8.380 nan 0.000 0.539 14 Y N 2.997 123.290 120.300 -0.011 0.000 2.097 14 Y HA -0.183 4.367 4.550 -0.000 0.000 0.282 14 Y C 1.826 177.721 175.900 -0.008 0.000 1.152 14 Y CA 1.989 60.084 58.100 -0.009 0.000 1.136 14 Y CB 0.342 38.797 38.460 -0.007 0.000 0.975 14 Y HN 0.480 nan 8.280 nan 0.000 0.498 15 Q N -0.135 119.655 119.800 -0.016 0.000 2.050 15 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 15 Q C 2.383 178.308 176.000 -0.124 0.000 0.980 15 Q CA 1.625 57.361 55.803 -0.111 0.000 0.840 15 Q CB -1.019 27.731 28.738 0.019 0.000 0.898 15 Q HN 0.544 nan 8.270 nan 0.000 0.424 16 L N 0.655 121.841 121.223 -0.063 0.000 2.042 16 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 16 L C 2.537 179.359 176.870 -0.080 0.000 1.076 16 L CA 1.784 56.591 54.840 -0.055 0.000 0.749 16 L CB -0.993 41.049 42.059 -0.028 0.000 0.893 16 L HN 0.363 nan 8.230 nan 0.000 0.432 17 c N -1.086 117.455 118.600 -0.100 0.000 2.432 17 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 17 c C 2.732 176.728 174.090 -0.157 0.000 1.249 17 c CA 1.083 57.346 56.329 -0.110 0.000 1.725 17 c CB -1.116 41.337 42.510 -0.094 0.000 2.028 17 c HN 0.631 nan 8.230 nan 0.000 0.477 18 L N 1.333 122.393 121.223 -0.271 0.000 2.017 18 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 18 L C 2.628 179.400 176.870 -0.163 0.000 1.073 18 L CA 1.980 56.648 54.840 -0.287 0.000 0.745 18 L CB -0.828 40.933 42.059 -0.497 0.000 0.894 18 L HN 0.340 nan 8.230 nan 0.000 0.432 19 K N -1.502 118.817 120.400 -0.136 0.000 2.074 19 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 19 K C 1.879 178.441 176.600 -0.063 0.000 1.048 19 K CA 2.021 58.259 56.287 -0.082 0.000 0.926 19 K CB -0.415 32.047 32.500 -0.063 0.000 0.713 19 K HN 0.384 nan 8.250 nan 0.000 0.444 20 T N 1.722 116.238 114.554 -0.064 0.000 2.737 20 T HA -0.060 4.290 4.350 -0.000 0.000 0.265 20 T C 1.884 176.558 174.700 -0.044 0.000 1.038 20 T CA 0.966 63.038 62.100 -0.046 0.000 1.144 20 T CB -0.138 68.704 68.868 -0.042 0.000 0.866 20 T HN 0.092 nan 8.240 nan 0.000 0.434 21 L N 0.462 121.652 121.223 -0.054 0.000 2.056 21 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 21 L C 2.393 179.239 176.870 -0.040 0.000 1.078 21 L CA 1.056 55.869 54.840 -0.045 0.000 0.749 21 L CB -0.576 41.452 42.059 -0.052 0.000 0.901 21 L HN 0.234 nan 8.230 nan 0.000 0.433 22 L N -1.052 120.143 121.223 -0.048 0.000 2.275 22 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 22 L C 2.440 179.292 176.870 -0.029 0.000 1.119 22 L CA 0.516 55.333 54.840 -0.038 0.000 0.790 22 L CB -0.373 41.659 42.059 -0.044 0.000 0.919 22 L HN 0.170 nan 8.230 nan 0.000 0.443 23 S N -1.508 114.174 115.700 -0.029 0.000 2.481 23 S HA -0.062 4.408 4.470 -0.000 0.000 0.231 23 S C 0.680 175.269 174.600 -0.019 0.000 0.996 23 S CA 0.471 58.657 58.200 -0.023 0.000 0.942 23 S CB -0.177 63.009 63.200 -0.023 0.000 0.768 23 S HN 0.331 nan 8.310 nan 0.000 0.520 24 D N 0.915 121.303 120.400 -0.020 0.000 2.256 24 D HA 0.234 4.874 4.640 -0.000 0.000 0.240 24 D C 0.417 176.708 176.300 -0.014 0.000 1.062 24 D CA -0.249 53.741 54.000 -0.016 0.000 0.832 24 D CB 1.086 41.877 40.800 -0.016 0.000 1.135 24 D HN -0.023 nan 8.370 nan 0.000 0.484 25 K N 2.238 122.631 120.400 -0.012 0.000 2.283 25 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 25 K C 1.662 178.257 176.600 -0.009 0.000 1.048 25 K CA 0.539 56.820 56.287 -0.010 0.000 0.948 25 K CB 0.385 32.880 32.500 -0.008 0.000 0.742 25 K HN 0.303 nan 8.250 nan 0.000 0.458 26 R N 0.677 121.171 120.500 -0.009 0.000 2.241 26 R HA -0.077 4.263 4.340 -0.000 0.000 0.224 26 R C 2.256 178.551 176.300 -0.008 0.000 1.101 26 R CA 1.435 57.531 56.100 -0.007 0.000 0.995 26 R CB -0.211 30.085 30.300 -0.007 0.000 0.870 26 R HN 0.200 nan 8.270 nan 0.000 0.463 27 S N -0.165 115.529 115.700 -0.011 0.000 2.561 27 S HA 0.083 4.553 4.470 -0.000 0.000 0.225 27 S C 1.977 176.571 174.600 -0.010 0.000 0.977 27 S CA 0.463 58.656 58.200 -0.012 0.000 0.926 27 S CB 0.358 63.547 63.200 -0.018 0.000 0.769 27 S HN 0.316 nan 8.310 nan 0.000 0.533 28 A N 2.219 125.034 122.820 -0.008 0.000 1.897 28 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 28 A C 2.386 179.968 177.584 -0.004 0.000 1.181 28 A CA 1.748 53.781 52.037 -0.006 0.000 0.620 28 A CB -1.017 17.980 19.000 -0.006 0.000 0.821 28 A HN 0.765 nan 8.150 nan 0.000 0.443 29 T N -3.868 110.684 114.554 -0.004 0.000 3.040 29 T HA 0.415 4.765 4.350 -0.000 0.000 0.266 29 T C 0.829 175.527 174.700 -0.002 0.000 1.005 29 T CA 0.457 62.556 62.100 -0.002 0.000 0.906 29 T CB 0.011 68.877 68.868 -0.002 0.000 1.082 29 T HN 0.489 nan 8.240 nan 0.000 0.531 30 G N 2.524 111.322 108.800 -0.003 0.000 2.432 30 G HA2 0.459 4.419 3.960 -0.000 0.000 0.257 30 G HA3 0.459 4.419 3.960 -0.000 0.000 0.257 30 G C -0.176 174.722 174.900 -0.002 0.000 1.238 30 G CA -0.457 44.641 45.100 -0.003 0.000 0.838 30 G HN 0.494 nan 8.290 nan 0.000 0.547 31 D N 1.100 121.500 120.400 -0.001 0.000 2.414 31 D HA 0.052 4.692 4.640 -0.000 0.000 0.251 31 D C 1.743 178.043 176.300 -0.001 0.000 1.252 31 D CA -0.816 53.184 54.000 -0.000 0.000 0.999 31 D CB 0.606 41.407 40.800 0.001 0.000 1.093 31 D HN 0.241 nan 8.370 nan 0.000 0.515 32 I N -0.655 119.915 120.570 0.000 0.000 2.248 32 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 32 I C 2.068 178.185 176.117 -0.001 0.000 1.107 32 I CA 1.559 62.859 61.300 -0.001 0.000 1.373 32 I CB -0.616 37.384 38.000 -0.000 0.000 1.055 32 I HN 0.418 nan 8.210 nan 0.000 0.418 33 T N -0.084 114.470 114.554 0.000 0.000 2.788 33 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 33 T C 1.905 176.606 174.700 0.001 0.000 1.044 33 T CA 1.913 64.014 62.100 0.002 0.000 1.139 33 T CB -0.330 68.541 68.868 0.004 0.000 0.867 33 T HN 0.379 nan 8.240 nan 0.000 0.454 34 T N 2.445 116.999 114.554 -0.000 0.000 2.777 34 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 34 T C 1.969 176.666 174.700 -0.004 0.000 1.040 34 T CA 0.742 62.841 62.100 -0.002 0.000 1.141 34 T CB -0.394 68.473 68.868 -0.003 0.000 0.868 34 T HN 0.273 nan 8.240 nan 0.000 0.444 35 L N 0.766 121.985 121.223 -0.005 0.000 2.131 35 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 35 L C 2.992 179.857 176.870 -0.009 0.000 1.092 35 L CA 1.077 55.911 54.840 -0.009 0.000 0.759 35 L CB -0.673 41.381 42.059 -0.009 0.000 0.903 35 L HN 0.251 nan 8.230 nan 0.000 0.435 36 A N 0.195 123.011 122.820 -0.005 0.000 1.897 36 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 36 A C 2.238 179.821 177.584 -0.002 0.000 1.181 36 A CA 1.067 53.102 52.037 -0.004 0.000 0.620 36 A CB -0.537 18.462 19.000 -0.001 0.000 0.821 36 A HN 0.330 nan 8.150 nan 0.000 0.443 37 L N -0.432 120.790 121.223 -0.001 0.000 2.083 37 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 37 L C 2.383 179.251 176.870 -0.003 0.000 1.083 37 L CA 1.029 55.869 54.840 -0.000 0.000 0.752 37 L CB -0.479 41.580 42.059 0.001 0.000 0.899 37 L HN 0.370 nan 8.230 nan 0.000 0.433 38 I N -1.035 119.532 120.570 -0.006 0.000 2.286 38 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 38 I C 2.528 178.638 176.117 -0.011 0.000 1.115 38 I CA 1.223 62.517 61.300 -0.010 0.000 1.392 38 I CB -0.106 37.886 38.000 -0.014 0.000 1.065 38 I HN 0.308 nan 8.210 nan 0.000 0.418 39 M N 0.269 119.863 119.600 -0.011 0.000 2.156 39 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 39 M C 2.164 178.461 176.300 -0.005 0.000 1.067 39 M CA 1.655 56.948 55.300 -0.011 0.000 1.131 39 M CB -0.304 32.288 32.600 -0.013 0.000 1.368 39 M HN -0.034 nan 8.290 nan 0.000 0.416 40 V N 0.630 120.544 119.914 -0.001 0.000 2.282 40 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 40 V C 1.904 178.000 176.094 0.004 0.000 1.057 40 V CA 2.278 64.581 62.300 0.004 0.000 1.032 40 V CB -1.013 30.813 31.823 0.006 0.000 0.645 40 V HN 0.404 nan 8.190 nan 0.000 0.447 41 D N 0.020 120.420 120.400 0.000 0.000 2.144 41 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 41 D C 2.177 178.476 176.300 -0.002 0.000 0.984 41 D CA 1.549 55.548 54.000 -0.002 0.000 0.834 41 D CB -0.369 40.428 40.800 -0.005 0.000 0.955 41 D HN 0.458 nan 8.370 nan 0.000 0.465 42 A N 0.385 123.203 122.820 -0.004 0.000 1.902 42 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 42 A C 2.320 179.907 177.584 0.005 0.000 1.181 42 A CA 0.976 53.011 52.037 -0.004 0.000 0.623 42 A CB -0.686 18.309 19.000 -0.009 0.000 0.818 42 A HN 0.212 nan 8.150 nan 0.000 0.443 43 I N -0.500 120.077 120.570 0.012 0.000 2.226 43 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 43 I C 2.477 178.616 176.117 0.036 0.000 1.100 43 I CA 1.826 63.144 61.300 0.030 0.000 1.374 43 I CB -0.239 37.781 38.000 0.032 0.000 1.057 43 I HN 0.358 nan 8.210 nan 0.000 0.413 44 K N 1.464 121.878 120.400 0.023 0.000 2.063 44 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 44 K C 2.211 178.813 176.600 0.002 0.000 1.048 44 K CA 1.630 57.928 56.287 0.018 0.000 0.928 44 K CB -0.172 32.333 32.500 0.008 0.000 0.713 44 K HN 0.304 nan 8.250 nan 0.000 0.442 45 A N 1.499 124.317 122.820 -0.004 0.000 1.883 45 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 45 A C 1.908 179.476 177.584 -0.028 0.000 1.186 45 A CA 1.700 53.727 52.037 -0.017 0.000 0.624 45 A CB -0.359 18.632 19.000 -0.014 0.000 0.822 45 A HN 0.226 nan 8.150 nan 0.000 0.444 46 K N -0.382 120.008 120.400 -0.016 0.000 2.116 46 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 46 K C 2.260 178.814 176.600 -0.077 0.000 1.052 46 K CA 1.115 57.385 56.287 -0.029 0.000 0.952 46 K CB -0.628 31.878 32.500 0.010 0.000 0.729 46 K HN 0.440 nan 8.250 nan 0.000 0.446 47 A N 2.314 125.114 122.820 -0.034 0.000 1.898 47 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 47 A C 1.948 179.422 177.584 -0.184 0.000 1.181 47 A CA 1.489 53.482 52.037 -0.073 0.000 0.620 47 A CB -0.468 18.626 19.000 0.157 0.000 0.819 47 A HN 0.237 nan 8.150 nan 0.000 0.442 48 N N 0.124 118.766 118.700 -0.096 0.000 2.061 48 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 48 N C 1.919 177.335 175.510 -0.156 0.000 1.030 48 N CA 1.917 54.907 53.050 -0.101 0.000 0.856 48 N CB -0.533 37.917 38.487 -0.062 0.000 1.023 48 N HN 0.689 nan 8.380 nan 0.000 0.424 49 Q N 0.206 119.912 119.800 -0.156 0.000 2.050 49 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 49 Q C 2.167 178.001 176.000 -0.275 0.000 0.980 49 Q CA 1.551 57.253 55.803 -0.168 0.000 0.840 49 Q CB -0.210 28.457 28.738 -0.119 0.000 0.898 49 Q HN 0.410 nan 8.270 nan 0.000 0.424 50 A N 1.465 124.041 122.820 -0.407 0.000 1.865 50 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 50 A C 2.369 179.543 177.584 -0.684 0.000 1.191 50 A CA 1.898 53.518 52.037 -0.694 0.000 0.623 50 A CB -1.108 17.151 19.000 -1.235 0.000 0.826 50 A HN 0.424 nan 8.150 nan 0.000 0.444 51 A N -0.643 121.859 122.820 -0.530 0.000 1.873 51 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 51 A C 2.265 179.714 177.584 -0.225 0.000 1.193 51 A CA 2.260 54.131 52.037 -0.277 0.000 0.629 51 A CB -1.207 17.707 19.000 -0.143 0.000 0.826 51 A HN 0.535 nan 8.150 nan 0.000 0.447 52 V N -0.300 119.491 119.914 -0.206 0.000 2.343 52 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 52 V C 2.727 178.716 176.094 -0.175 0.000 1.051 52 V CA 2.452 64.657 62.300 -0.158 0.000 1.036 52 V CB -1.330 30.418 31.823 -0.126 0.000 0.654 52 V HN 0.644 nan 8.190 nan 0.000 0.451 53 T N 0.241 114.649 114.554 -0.244 0.000 2.777 53 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 53 T C 1.847 176.377 174.700 -0.283 0.000 1.040 53 T CA 1.592 63.544 62.100 -0.248 0.000 1.141 53 T CB -0.282 68.405 68.868 -0.302 0.000 0.868 53 T HN 0.343 nan 8.240 nan 0.000 0.444 54 I N 1.035 121.347 120.570 -0.431 0.000 2.264 54 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 54 I C 2.742 178.818 176.117 -0.069 0.000 1.111 54 I CA 0.871 61.990 61.300 -0.301 0.000 1.382 54 I CB -0.309 37.517 38.000 -0.289 0.000 1.060 54 I HN 0.215 nan 8.210 nan 0.000 0.418 55 S N 0.392 116.051 115.700 -0.070 0.000 2.368 55 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 55 S C 2.074 176.695 174.600 0.035 0.000 1.029 55 S CA 1.220 59.419 58.200 -0.002 0.000 0.988 55 S CB -0.038 63.106 63.200 -0.092 0.000 0.838 55 S HN 0.292 nan 8.310 nan 0.000 0.462 56 K N 0.633 121.024 120.400 -0.016 0.000 2.032 56 K HA -0.066 4.254 4.320 -0.000 0.000 0.209 56 K C 2.072 178.740 176.600 0.114 0.000 1.048 56 K CA 1.469 57.773 56.287 0.028 0.000 0.927 56 K CB -0.473 32.030 32.500 0.005 0.000 0.712 56 K HN 0.401 nan 8.250 nan 0.000 0.441 57 L N 0.349 121.642 121.223 0.116 0.000 2.093 57 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 57 L C 2.464 179.467 176.870 0.222 0.000 1.085 57 L CA 1.132 56.089 54.840 0.195 0.000 0.755 57 L CB -0.344 41.839 42.059 0.206 0.000 0.904 57 L HN 0.147 nan 8.230 nan 0.000 0.435 58 R N -0.903 119.721 120.500 0.206 0.000 2.115 58 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 58 R C 1.215 177.588 176.300 0.122 0.000 1.100 58 R CA 0.823 57.031 56.100 0.180 0.000 0.980 58 R CB -0.194 30.216 30.300 0.182 0.000 0.875 58 R HN 0.385 nan 8.270 nan 0.000 0.445 59 H N -1.093 118.013 119.070 0.060 0.000 2.567 59 H HA 0.233 4.789 4.556 0.000 0.000 0.294 59 H C 0.095 175.454 175.328 0.052 0.000 1.050 59 H CA 0.048 56.124 56.048 0.047 0.000 1.168 59 H CB 0.696 30.476 29.762 0.031 0.000 1.422 59 H HN -0.053 nan 8.280 nan 0.000 0.562 60 S N 0.526 116.317 115.700 0.151 0.000 2.952 60 S HA 0.077 4.547 4.470 -0.000 0.000 0.251 60 S C -0.218 174.440 174.600 0.097 0.000 1.021 60 S CA -0.618 57.655 58.200 0.121 0.000 1.067 60 S CB -0.024 63.258 63.200 0.136 0.000 1.002 60 S HN 0.518 nan 8.310 nan 0.000 0.574 61 N N 2.694 121.439 118.700 0.074 0.000 2.648 61 N HA -0.091 4.649 4.740 -0.000 0.000 0.265 61 N C -2.870 172.680 175.510 0.067 0.000 1.100 61 N CA 0.375 53.455 53.050 0.051 0.000 0.715 61 N CB -0.829 37.674 38.487 0.027 0.000 0.881 61 N HN 0.366 nan 8.380 nan 0.000 0.548 62 P HA 0.304 nan 4.420 nan 0.000 0.274 62 P C -2.269 175.052 177.300 0.034 0.000 1.237 62 P CA -0.831 62.371 63.100 0.170 0.000 0.793 62 P CB 0.022 31.932 31.700 0.351 0.000 0.977 63 P HA 0.003 nan 4.420 nan 0.000 0.269 63 P C 0.827 178.091 177.300 -0.061 0.000 1.217 63 P CA 0.051 63.036 63.100 -0.192 0.000 0.783 63 P CB 0.123 31.537 31.700 -0.476 0.000 0.898 64 A N 2.040 124.827 122.820 -0.055 0.000 1.940 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 64 A C 2.022 179.617 177.584 0.018 0.000 1.176 64 A CA 2.131 54.161 52.037 -0.013 0.000 0.631 64 A CB -1.605 17.381 19.000 -0.024 0.000 0.814 64 A HN 0.569 nan 8.150 nan 0.000 0.446 65 A N -2.746 120.079 122.820 0.008 0.000 2.206 65 A HA 0.094 4.414 4.320 -0.000 0.000 0.211 65 A C 1.595 179.328 177.584 0.248 0.000 1.158 65 A CA 0.806 52.888 52.037 0.076 0.000 0.761 65 A CB -0.527 18.508 19.000 0.059 0.000 0.801 65 A HN 0.715 nan 8.150 nan 0.000 0.473 66 W N -0.029 121.272 121.300 0.001 0.000 2.735 66 W HA 0.228 4.888 4.660 0.000 0.000 0.264 66 W C 1.811 178.319 176.519 -0.018 0.000 1.233 66 W CA -0.063 57.292 57.345 0.017 0.000 1.408 66 W CB -0.391 29.170 29.460 0.169 0.000 1.038 66 W HN 0.249 nan 8.180 nan 0.000 0.603 67 K N 0.146 120.672 120.400 0.209 0.000 2.034 67 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 67 K C 2.218 178.829 176.600 0.019 0.000 1.051 67 K CA 1.958 58.307 56.287 0.103 0.000 0.931 67 K CB -0.973 31.560 32.500 0.055 0.000 0.715 67 K HN 0.166 nan 8.250 nan 0.000 0.446 68 G N 1.779 110.558 108.800 -0.035 0.000 2.587 68 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 68 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 68 G C -1.051 173.710 174.900 -0.232 0.000 1.240 68 G CA 0.986 46.008 45.100 -0.130 0.000 0.794 68 G HN 0.222 nan 8.290 nan 0.000 0.580 69 P HA -0.102 nan 4.420 nan 0.000 0.216 69 P C 2.025 179.225 177.300 -0.167 0.000 1.157 69 P CA 0.788 63.605 63.100 -0.471 0.000 0.880 69 P CB -0.110 31.111 31.700 -0.798 0.000 0.791 70 L N 0.129 121.343 121.223 -0.015 0.000 2.042 70 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 70 L C 2.446 179.384 176.870 0.113 0.000 1.076 70 L CA 2.012 56.942 54.840 0.150 0.000 0.749 70 L CB -1.603 40.568 42.059 0.186 0.000 0.893 70 L HN 0.089 nan 8.230 nan 0.000 0.432 71 K N -1.244 119.180 120.400 0.041 0.000 2.097 71 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 71 K C 1.773 178.414 176.600 0.069 0.000 1.050 71 K CA 1.651 57.964 56.287 0.043 0.000 0.938 71 K CB -0.352 32.144 32.500 -0.008 0.000 0.718 71 K HN 0.197 nan 8.250 nan 0.000 0.442 72 N N 1.018 119.714 118.700 -0.006 0.000 2.188 72 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 72 N C 1.763 177.421 175.510 0.247 0.000 1.018 72 N CA 1.384 54.468 53.050 0.056 0.000 0.858 72 N CB -0.778 37.550 38.487 -0.266 0.000 0.989 72 N HN 0.284 nan 8.380 nan 0.000 0.426 73 c N 0.707 119.475 118.600 0.280 0.000 2.453 73 c HA 0.067 4.637 4.570 -0.000 0.000 0.277 73 c C 2.849 177.142 174.090 0.338 0.000 1.262 73 c CA 0.556 57.114 56.329 0.383 0.000 1.718 73 c CB -1.266 41.577 42.510 0.555 0.000 2.031 73 c HN 0.492 nan 8.230 nan 0.000 0.480 74 A N -0.212 122.766 122.820 0.264 0.000 1.917 74 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 74 A C 2.009 179.739 177.584 0.243 0.000 1.182 74 A CA 2.035 54.205 52.037 0.221 0.000 0.633 74 A CB -0.939 18.164 19.000 0.170 0.000 0.819 74 A HN 0.623 nan 8.150 nan 0.000 0.448 75 F N 0.597 120.601 119.950 0.089 0.000 2.206 75 F HA -0.112 4.415 4.527 0.000 0.000 0.298 75 F C 2.620 178.448 175.800 0.047 0.000 1.090 75 F CA 1.548 59.584 58.000 0.060 0.000 1.323 75 F CB -0.025 38.999 39.000 0.040 0.000 1.028 75 F HN 0.209 nan 8.300 nan 0.000 0.492 76 S N -0.342 115.361 115.700 0.005 0.000 2.359 76 S HA -0.236 4.234 4.470 -0.000 0.000 0.224 76 S C 1.638 176.072 174.600 -0.277 0.000 1.035 76 S CA 1.636 59.722 58.200 -0.190 0.000 1.018 76 S CB -0.652 62.449 63.200 -0.166 0.000 0.876 76 S HN 0.460 nan 8.310 nan 0.000 0.448 77 Y N 1.582 121.868 120.300 -0.023 0.000 2.373 77 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 77 Y C 2.296 178.154 175.900 -0.070 0.000 1.129 77 Y CA 0.606 58.685 58.100 -0.034 0.000 1.226 77 Y CB -0.202 38.248 38.460 -0.016 0.000 1.000 77 Y HN 0.135 nan 8.280 nan 0.000 0.549 78 K N 0.065 120.485 120.400 0.032 0.000 2.026 78 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 78 K C 1.926 178.448 176.600 -0.131 0.000 1.048 78 K CA 1.647 57.913 56.287 -0.035 0.000 0.929 78 K CB -0.323 32.165 32.500 -0.020 0.000 0.713 78 K HN 0.151 nan 8.250 nan 0.000 0.439 79 V N 1.689 121.427 119.914 -0.293 0.000 2.358 79 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 79 V C 2.307 178.312 176.094 -0.147 0.000 1.047 79 V CA 1.541 63.669 62.300 -0.287 0.000 1.035 79 V CB -0.298 31.257 31.823 -0.446 0.000 0.658 79 V HN 0.313 nan 8.190 nan 0.000 0.452 80 I N -0.418 120.081 120.570 -0.118 0.000 2.163 80 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 80 I C 2.267 178.381 176.117 -0.006 0.000 1.085 80 I CA 1.816 63.088 61.300 -0.046 0.000 1.347 80 I CB -0.261 37.737 38.000 -0.004 0.000 1.044 80 I HN 0.261 nan 8.210 nan 0.000 0.408 81 L N -0.643 120.588 121.223 0.014 0.000 2.131 81 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 81 L C 2.447 179.314 176.870 -0.005 0.000 1.087 81 L CA 1.168 56.018 54.840 0.017 0.000 0.767 81 L CB -0.601 41.476 42.059 0.030 0.000 0.917 81 L HN 0.201 nan 8.230 nan 0.000 0.441 82 T N -0.748 113.792 114.554 -0.022 0.000 2.976 82 T HA 0.096 4.446 4.350 -0.000 0.000 0.257 82 T C 1.698 176.380 174.700 -0.030 0.000 1.051 82 T CA 1.110 63.195 62.100 -0.024 0.000 1.141 82 T CB 0.274 69.125 68.868 -0.028 0.000 0.881 82 T HN 0.379 nan 8.240 nan 0.000 0.461 83 A N 0.680 123.474 122.820 -0.044 0.000 2.010 83 A HA 0.302 4.622 4.320 -0.000 0.000 0.210 83 A C 2.429 179.995 177.584 -0.030 0.000 1.479 83 A CA 0.650 52.662 52.037 -0.041 0.000 0.748 83 A CB -0.573 18.393 19.000 -0.056 0.000 1.125 83 A HN 0.310 nan 8.150 nan 0.000 0.522 84 S N 0.772 116.453 115.700 -0.032 0.000 2.343 84 S HA -0.101 4.369 4.470 -0.000 0.000 0.219 84 S C 1.889 176.489 174.600 -0.001 0.000 1.033 84 S CA 1.680 59.871 58.200 -0.015 0.000 1.014 84 S CB -0.617 62.571 63.200 -0.021 0.000 0.915 84 S HN 0.418 nan 8.310 nan 0.000 0.435 85 L N 1.327 122.551 121.223 0.001 0.000 2.093 85 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 85 L C -0.863 176.010 176.870 0.005 0.000 1.085 85 L CA 1.064 55.908 54.840 0.008 0.000 0.755 85 L CB -1.898 40.169 42.059 0.012 0.000 0.904 85 L HN 0.230 nan 8.230 nan 0.000 0.435 86 P HA -0.203 nan 4.420 nan 0.000 0.216 86 P C 1.456 178.753 177.300 -0.004 0.000 1.153 86 P CA 1.278 64.376 63.100 -0.004 0.000 0.848 86 P CB 0.048 31.742 31.700 -0.010 0.000 0.787 87 E N -0.019 120.177 120.200 -0.006 0.000 2.058 87 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 87 E C 1.898 178.513 176.600 0.025 0.000 0.997 87 E CA 1.559 57.957 56.400 -0.003 0.000 0.801 87 E CB -0.579 29.118 29.700 -0.004 0.000 0.746 87 E HN 0.055 nan 8.360 nan 0.000 0.450 88 A N 1.204 124.042 122.820 0.031 0.000 1.883 88 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 88 A C 2.232 179.835 177.584 0.032 0.000 1.186 88 A CA 1.538 53.599 52.037 0.040 0.000 0.624 88 A CB -0.693 18.324 19.000 0.029 0.000 0.822 88 A HN 0.374 nan 8.150 nan 0.000 0.444 89 I N -0.783 119.799 120.570 0.019 0.000 2.163 89 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 89 I C 2.623 178.750 176.117 0.017 0.000 1.085 89 I CA 1.923 63.232 61.300 0.014 0.000 1.347 89 I CB -0.368 37.637 38.000 0.007 0.000 1.044 89 I HN 0.543 nan 8.210 nan 0.000 0.408 90 E N 1.063 121.272 120.200 0.014 0.000 2.051 90 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 90 E C 2.270 178.889 176.600 0.032 0.000 0.991 90 E CA 1.457 57.865 56.400 0.013 0.000 0.799 90 E CB -0.049 29.651 29.700 -0.002 0.000 0.748 90 E HN 0.485 nan 8.360 nan 0.000 0.449 91 A N 0.918 123.770 122.820 0.054 0.000 1.902 91 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 91 A C 2.214 179.839 177.584 0.067 0.000 1.181 91 A CA 1.142 53.237 52.037 0.096 0.000 0.623 91 A CB -0.682 18.415 19.000 0.161 0.000 0.818 91 A HN 0.306 nan 8.150 nan 0.000 0.443 92 L N -0.711 120.540 121.223 0.046 0.000 2.046 92 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 92 L C 2.764 179.648 176.870 0.024 0.000 1.077 92 L CA 1.848 56.706 54.840 0.030 0.000 0.747 92 L CB -0.707 41.365 42.059 0.021 0.000 0.896 92 L HN 0.373 nan 8.230 nan 0.000 0.432 93 T N -0.998 113.569 114.554 0.022 0.000 2.904 93 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 93 T C 1.803 176.514 174.700 0.018 0.000 1.059 93 T CA 1.063 63.173 62.100 0.016 0.000 1.137 93 T CB 0.020 68.895 68.868 0.012 0.000 0.879 93 T HN 0.290 nan 8.240 nan 0.000 0.467 94 K N 0.106 120.521 120.400 0.025 0.000 2.334 94 K HA 0.324 4.644 4.320 -0.000 0.000 0.195 94 K C 0.951 177.571 176.600 0.033 0.000 1.045 94 K CA 0.368 56.671 56.287 0.027 0.000 1.004 94 K CB 0.751 33.267 32.500 0.028 0.000 0.837 94 K HN 0.333 nan 8.250 nan 0.000 0.510 95 G N 2.648 111.471 108.800 0.040 0.000 2.526 95 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.225 95 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.225 95 G C -1.007 173.923 174.900 0.049 0.000 1.120 95 G CA -0.365 44.757 45.100 0.035 0.000 0.904 95 G HN 0.213 nan 8.290 nan 0.000 0.498 96 D N 0.149 120.594 120.400 0.076 0.000 2.400 96 D HA 0.409 5.049 4.640 -0.000 0.000 0.272 96 D C -1.174 175.154 176.300 0.047 0.000 1.220 96 D CA -1.596 52.458 54.000 0.089 0.000 0.897 96 D CB 1.487 42.436 40.800 0.249 0.000 1.134 96 D HN 0.108 nan 8.370 nan 0.000 0.507 97 P HA -0.154 nan 4.420 nan 0.000 0.218 97 P C 1.372 178.630 177.300 -0.070 0.000 1.148 97 P CA 1.193 64.278 63.100 -0.025 0.000 0.822 97 P CB 0.199 31.879 31.700 -0.034 0.000 0.784 98 K N -1.270 119.018 120.400 -0.187 0.000 2.209 98 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 98 K C 1.413 177.854 176.600 -0.266 0.000 1.048 98 K CA 1.408 57.530 56.287 -0.275 0.000 0.940 98 K CB -0.940 31.313 32.500 -0.412 0.000 0.729 98 K HN 0.050 nan 8.250 nan 0.000 0.451 99 F N 1.596 121.544 119.950 -0.004 0.000 2.367 99 F HA 0.199 4.726 4.527 -0.000 0.000 0.298 99 F C 2.635 178.431 175.800 -0.006 0.000 1.094 99 F CA 0.453 58.450 58.000 -0.005 0.000 1.409 99 F CB -0.477 38.520 39.000 -0.004 0.000 1.064 99 F HN 0.124 nan 8.300 nan 0.000 0.528 100 A N -0.235 122.669 122.820 0.140 0.000 1.930 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 100 A C 2.222 179.831 177.584 0.042 0.000 1.175 100 A CA 1.638 53.720 52.037 0.075 0.000 0.627 100 A CB -0.758 18.270 19.000 0.047 0.000 0.815 100 A HN 0.394 nan 8.150 nan 0.000 0.443 101 E N -0.175 120.034 120.200 0.016 0.000 2.077 101 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 101 E C 1.277 177.884 176.600 0.012 0.000 0.989 101 E CA 1.330 57.729 56.400 -0.002 0.000 0.800 101 E CB -0.117 29.564 29.700 -0.032 0.000 0.746 101 E HN 0.515 nan 8.360 nan 0.000 0.452 102 D N -0.308 120.113 120.400 0.034 0.000 2.104 102 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 102 D C 1.829 178.156 176.300 0.045 0.000 0.994 102 D CA 1.445 55.477 54.000 0.054 0.000 0.830 102 D CB -0.808 40.064 40.800 0.120 0.000 0.959 102 D HN 0.365 nan 8.370 nan 0.000 0.452 103 G N 0.652 109.484 108.800 0.053 0.000 2.440 103 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 103 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 103 G C 1.553 176.462 174.900 0.015 0.000 1.154 103 G CA 0.870 45.988 45.100 0.031 0.000 0.767 103 G HN 0.156 nan 8.290 nan 0.000 0.552 104 M N 0.259 119.867 119.600 0.014 0.000 2.132 104 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 104 M C 2.774 179.074 176.300 -0.000 0.000 1.065 104 M CA 0.765 56.067 55.300 0.003 0.000 1.122 104 M CB -0.926 31.672 32.600 -0.003 0.000 1.365 104 M HN 0.124 nan 8.290 nan 0.000 0.411 105 V N 0.477 120.393 119.914 0.003 0.000 2.407 105 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 105 V C 2.689 178.788 176.094 0.008 0.000 1.055 105 V CA 1.973 64.276 62.300 0.005 0.000 1.049 105 V CB -1.764 30.062 31.823 0.006 0.000 0.662 105 V HN 0.555 nan 8.190 nan 0.000 0.455 106 G N 0.713 109.516 108.800 0.004 0.000 2.511 106 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 106 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 106 G C 1.871 176.758 174.900 -0.021 0.000 1.218 106 G CA 1.542 46.637 45.100 -0.009 0.000 0.788 106 G HN 0.655 nan 8.290 nan 0.000 0.560 107 S N -0.099 115.591 115.700 -0.017 0.000 2.442 107 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 107 S C 2.338 176.946 174.600 0.013 0.000 1.007 107 S CA 1.724 59.912 58.200 -0.020 0.000 0.965 107 S CB -0.284 62.919 63.200 0.006 0.000 0.773 107 S HN 0.317 nan 8.310 nan 0.000 0.504 108 S N 1.495 117.215 115.700 0.034 0.000 2.357 108 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 108 S C 2.021 176.720 174.600 0.165 0.000 1.031 108 S CA 1.232 59.495 58.200 0.105 0.000 0.982 108 S CB -1.147 62.076 63.200 0.040 0.000 0.853 108 S HN 0.717 nan 8.310 nan 0.000 0.458 109 G N 0.943 109.782 108.800 0.065 0.000 2.404 109 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.215 109 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.215 109 G C 1.105 175.982 174.900 -0.039 0.000 1.174 109 G CA 1.064 46.175 45.100 0.018 0.000 0.780 109 G HN 0.495 nan 8.290 nan 0.000 0.537 110 D N 1.263 121.627 120.400 -0.060 0.000 2.106 110 D HA -0.120 4.520 4.640 -0.000 0.000 0.191 110 D C 2.810 179.021 176.300 -0.149 0.000 0.997 110 D CA 1.553 55.477 54.000 -0.127 0.000 0.834 110 D CB -0.639 40.042 40.800 -0.198 0.000 0.956 110 D HN 0.301 nan 8.370 nan 0.000 0.448 111 A N 0.593 123.355 122.820 -0.097 0.000 1.865 111 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 111 A C 2.156 179.720 177.584 -0.034 0.000 1.191 111 A CA 1.899 53.936 52.037 0.000 0.000 0.623 111 A CB -0.780 18.301 19.000 0.136 0.000 0.826 111 A HN 0.230 nan 8.150 nan 0.000 0.444 112 Q N -1.059 118.674 119.800 -0.111 0.000 2.061 112 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 112 Q C 2.243 178.114 176.000 -0.214 0.000 0.984 112 Q CA 1.738 57.397 55.803 -0.241 0.000 0.846 112 Q CB -0.189 28.349 28.738 -0.333 0.000 0.902 112 Q HN 0.848 nan 8.270 nan 0.000 0.421 113 E N 0.044 120.112 120.200 -0.220 0.000 2.033 113 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 113 E C 2.209 178.461 176.600 -0.580 0.000 1.011 113 E CA 1.547 57.724 56.400 -0.372 0.000 0.815 113 E CB -0.299 29.233 29.700 -0.281 0.000 0.755 113 E HN 0.453 nan 8.360 nan 0.000 0.451 114 c N 1.117 119.553 118.600 -0.273 0.000 2.413 114 c HA -0.148 4.421 4.570 -0.000 0.000 0.276 114 c C 2.724 176.893 174.090 0.133 0.000 1.248 114 c CA 1.685 58.029 56.329 0.025 0.000 1.742 114 c CB -1.008 41.658 42.510 0.261 0.000 2.017 114 c HN 0.621 nan 8.230 nan 0.000 0.481 115 E N 0.885 121.099 120.200 0.024 0.000 2.110 115 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 115 E C 1.976 178.613 176.600 0.063 0.000 0.988 115 E CA 1.860 58.266 56.400 0.010 0.000 0.804 115 E CB -0.499 29.148 29.700 -0.087 0.000 0.745 115 E HN 0.771 nan 8.360 nan 0.000 0.458 116 E N -1.196 118.954 120.200 -0.084 0.000 2.427 116 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 116 E C 1.194 177.783 176.600 -0.019 0.000 1.028 116 E CA 0.208 56.563 56.400 -0.075 0.000 0.864 116 E CB -0.087 29.524 29.700 -0.149 0.000 0.813 116 E HN 0.382 nan 8.360 nan 0.000 0.514 117 Y N -0.249 120.054 120.300 0.005 0.000 2.333 117 Y HA -0.115 4.435 4.550 -0.000 0.000 0.290 117 Y C 0.562 176.328 175.900 -0.222 0.000 1.144 117 Y CA 0.473 58.485 58.100 -0.146 0.000 1.228 117 Y CB -0.347 37.940 38.460 -0.288 0.000 0.985 117 Y HN -0.073 nan 8.280 nan 0.000 0.542 118 F N 1.250 121.258 119.950 0.097 0.000 2.420 118 F HA 0.268 4.795 4.527 -0.000 0.000 0.352 118 F C 0.509 176.348 175.800 0.066 0.000 1.108 118 F CA -0.820 57.217 58.000 0.060 0.000 1.162 118 F CB 0.479 39.436 39.000 -0.071 0.000 1.118 118 F HN -0.289 nan 8.300 nan 0.000 0.510 119 K N 1.435 121.980 120.400 0.240 0.000 2.118 119 K HA 0.584 4.904 4.320 -0.000 0.000 0.267 119 K C 0.949 177.653 176.600 0.173 0.000 0.991 119 K CA 0.031 56.416 56.287 0.163 0.000 0.916 119 K CB 1.405 33.977 32.500 0.120 0.000 1.041 119 K HN 0.825 nan 8.250 nan 0.000 0.455 120 G N 0.513 109.382 108.800 0.115 0.000 2.383 120 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.229 120 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.229 120 G C 0.344 175.289 174.900 0.075 0.000 1.089 120 G CA 0.255 45.413 45.100 0.096 0.000 0.640 120 G HN 0.591 nan 8.290 nan 0.000 0.510 121 S N -1.472 114.285 115.700 0.095 0.000 3.091 121 S HA -0.180 4.290 4.470 -0.000 0.000 0.275 121 S C 0.201 174.796 174.600 -0.007 0.000 1.306 121 S CA 2.037 60.269 58.200 0.053 0.000 1.083 121 S CB -1.045 62.172 63.200 0.030 0.000 1.313 121 S HN 1.275 nan 8.310 nan 0.000 0.673 122 K N 2.498 122.884 120.400 -0.025 0.000 2.572 122 K HA 0.462 4.782 4.320 -0.000 0.000 0.244 122 K C 0.326 176.778 176.600 -0.247 0.000 0.965 122 K CA -0.020 56.198 56.287 -0.116 0.000 0.943 122 K CB 1.001 33.462 32.500 -0.065 0.000 1.154 122 K HN 0.327 nan 8.250 nan 0.000 0.447 123 S N 2.825 118.195 115.700 -0.549 0.000 2.608 123 S HA 0.249 4.719 4.470 -0.000 0.000 0.261 123 S C -1.636 172.471 174.600 -0.822 0.000 1.314 123 S CA -0.886 56.595 58.200 -1.197 0.000 0.992 123 S CB 0.647 62.573 63.200 -2.123 0.000 0.935 123 S HN 0.436 nan 8.310 nan 0.000 0.564 124 P HA 0.088 nan 4.420 nan 0.000 0.223 124 P C 0.226 177.424 177.300 -0.169 0.000 1.151 124 P CA 0.801 63.691 63.100 -0.350 0.000 0.787 124 P CB -0.224 31.323 31.700 -0.255 0.000 0.788 125 F N -2.815 116.931 119.950 -0.341 0.000 2.818 125 F HA 0.474 5.001 4.527 -0.000 0.000 0.369 125 F C 1.203 176.894 175.800 -0.182 0.000 1.327 125 F CA -0.791 57.080 58.000 -0.215 0.000 1.211 125 F CB -1.090 37.795 39.000 -0.192 0.000 1.036 125 F HN -0.251 nan 8.300 nan 0.000 0.510 126 S N 0.333 115.825 115.700 -0.346 0.000 2.402 126 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 126 S C 2.181 176.727 174.600 -0.090 0.000 1.021 126 S CA 0.864 58.904 58.200 -0.268 0.000 0.974 126 S CB -0.604 62.448 63.200 -0.247 0.000 0.800 126 S HN 0.554 nan 8.310 nan 0.000 0.484 127 A N 2.463 125.254 122.820 -0.048 0.000 1.892 127 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 127 A C 2.350 179.953 177.584 0.031 0.000 1.188 127 A CA 1.728 53.763 52.037 -0.004 0.000 0.631 127 A CB -1.035 17.964 19.000 -0.002 0.000 0.822 127 A HN 0.550 nan 8.150 nan 0.000 0.447 128 L N -0.461 120.799 121.223 0.061 0.000 2.017 128 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 128 L C 2.450 179.406 176.870 0.143 0.000 1.073 128 L CA 1.375 56.266 54.840 0.085 0.000 0.745 128 L CB -0.736 41.371 42.059 0.080 0.000 0.894 128 L HN 0.387 nan 8.230 nan 0.000 0.432 129 N N 0.389 119.201 118.700 0.186 0.000 2.069 129 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 129 N C 1.874 177.476 175.510 0.154 0.000 1.031 129 N CA 1.566 54.744 53.050 0.213 0.000 0.852 129 N CB -0.271 38.275 38.487 0.099 0.000 1.018 129 N HN 0.335 nan 8.380 nan 0.000 0.423 130 I N 0.974 121.600 120.570 0.093 0.000 2.202 130 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 130 I C 2.370 178.565 176.117 0.130 0.000 1.091 130 I CA 0.838 62.204 61.300 0.111 0.000 1.368 130 I CB -0.337 37.698 38.000 0.057 0.000 1.058 130 I HN 0.036 nan 8.210 nan 0.000 0.410 131 A N 0.664 123.537 122.820 0.089 0.000 1.873 131 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 131 A C 2.451 180.084 177.584 0.081 0.000 1.193 131 A CA 2.210 54.287 52.037 0.066 0.000 0.629 131 A CB -1.169 17.859 19.000 0.046 0.000 0.826 131 A HN 0.236 nan 8.150 nan 0.000 0.447 132 V N -0.381 119.608 119.914 0.125 0.000 2.332 132 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 132 V C 2.507 178.681 176.094 0.133 0.000 1.055 132 V CA 2.659 65.047 62.300 0.148 0.000 1.038 132 V CB -1.010 30.968 31.823 0.258 0.000 0.651 132 V HN 0.887 nan 8.190 nan 0.000 0.450 133 H N 0.455 119.559 119.070 0.057 0.000 2.357 133 H HA -0.121 4.435 4.556 0.000 0.000 0.301 133 H C 2.246 177.585 175.328 0.019 0.000 1.082 133 H CA 2.237 58.302 56.048 0.028 0.000 1.342 133 H CB 0.023 29.797 29.762 0.019 0.000 1.389 133 H HN 0.523 nan 8.280 nan 0.000 0.511 134 E N -0.018 120.124 120.200 -0.097 0.000 2.072 134 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 134 E C 2.390 178.924 176.600 -0.110 0.000 0.982 134 E CA 0.955 57.262 56.400 -0.155 0.000 0.803 134 E CB 0.046 29.729 29.700 -0.027 0.000 0.755 134 E HN 0.438 nan 8.360 nan 0.000 0.453 135 L N 0.833 122.027 121.223 -0.048 0.000 2.083 135 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 135 L C 2.503 179.347 176.870 -0.043 0.000 1.083 135 L CA 0.874 55.694 54.840 -0.033 0.000 0.752 135 L CB -0.306 41.749 42.059 -0.006 0.000 0.899 135 L HN 0.061 nan 8.230 nan 0.000 0.433 136 S N -0.445 115.226 115.700 -0.049 0.000 2.368 136 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 136 S C 1.543 176.098 174.600 -0.076 0.000 1.030 136 S CA 1.324 59.496 58.200 -0.046 0.000 0.999 136 S CB -0.276 62.908 63.200 -0.027 0.000 0.844 136 S HN 0.437 nan 8.310 nan 0.000 0.459 137 D N 1.031 121.346 120.400 -0.142 0.000 2.144 137 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 137 D C 2.023 178.276 176.300 -0.078 0.000 0.978 137 D CA 0.638 54.557 54.000 -0.134 0.000 0.833 137 D CB -0.355 40.312 40.800 -0.221 0.000 0.961 137 D HN 0.203 nan 8.370 nan 0.000 0.470 138 V N 0.930 120.802 119.914 -0.069 0.000 2.307 138 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 138 V C 2.588 178.663 176.094 -0.030 0.000 1.045 138 V CA 1.975 64.251 62.300 -0.041 0.000 1.024 138 V CB -1.005 30.796 31.823 -0.037 0.000 0.651 138 V HN 0.223 nan 8.190 nan 0.000 0.449 139 G N -0.303 108.479 108.800 -0.031 0.000 2.442 139 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 139 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 139 G C 1.748 176.637 174.900 -0.018 0.000 1.141 139 G CA 0.909 45.997 45.100 -0.020 0.000 0.763 139 G HN 0.424 nan 8.290 nan 0.000 0.554 140 R N 0.455 120.941 120.500 -0.024 0.000 2.080 140 R HA -0.026 4.314 4.340 -0.000 0.000 0.236 140 R C 3.085 179.374 176.300 -0.018 0.000 1.137 140 R CA 1.388 57.475 56.100 -0.021 0.000 0.943 140 R CB -0.457 29.827 30.300 -0.027 0.000 0.846 140 R HN 0.347 nan 8.270 nan 0.000 0.431 141 A N 1.082 123.891 122.820 -0.019 0.000 1.883 141 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 141 A C 2.180 179.760 177.584 -0.008 0.000 1.186 141 A CA 1.483 53.513 52.037 -0.012 0.000 0.624 141 A CB -0.613 18.382 19.000 -0.008 0.000 0.822 141 A HN 0.234 nan 8.150 nan 0.000 0.444 142 I N -0.500 120.065 120.570 -0.008 0.000 2.226 142 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 142 I C 2.262 178.375 176.117 -0.007 0.000 1.100 142 I CA 1.155 62.452 61.300 -0.006 0.000 1.374 142 I CB -0.297 37.699 38.000 -0.007 0.000 1.057 142 I HN 0.154 nan 8.210 nan 0.000 0.413 143 V N 0.672 120.580 119.914 -0.009 0.000 2.548 143 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 143 V C 2.567 178.651 176.094 -0.016 0.000 1.055 143 V CA 1.306 63.599 62.300 -0.011 0.000 1.065 143 V CB -0.758 31.059 31.823 -0.010 0.000 0.681 143 V HN 0.348 nan 8.190 nan 0.000 0.462 144 R N 0.970 121.460 120.500 -0.017 0.000 2.113 144 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 144 R C 2.012 178.302 176.300 -0.017 0.000 1.142 144 R CA 1.628 57.717 56.100 -0.019 0.000 0.953 144 R CB -1.341 28.950 30.300 -0.016 0.000 0.860 144 R HN 0.581 nan 8.270 nan 0.000 0.438 145 N N 0.976 119.669 118.700 -0.011 0.000 2.258 145 N HA -0.165 4.575 4.740 -0.000 0.000 0.187 145 N C 1.786 177.290 175.510 -0.010 0.000 1.012 145 N CA 1.070 54.115 53.050 -0.009 0.000 0.870 145 N CB -0.163 38.321 38.487 -0.004 0.000 0.977 145 N HN 0.302 nan 8.380 nan 0.000 0.434 146 L N 0.371 121.587 121.223 -0.013 0.000 2.509 146 L HA 0.140 4.480 4.340 -0.000 0.000 0.222 146 L C 1.100 177.958 176.870 -0.020 0.000 1.123 146 L CA -0.010 54.822 54.840 -0.013 0.000 0.856 146 L CB -0.113 41.940 42.059 -0.011 0.000 0.985 146 L HN -0.001 nan 8.230 nan 0.000 0.456 147 L N 0.000 121.207 121.223 -0.026 0.000 2.949 147 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 147 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 147 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502