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 2bp6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 T N 2.949 117.479 114.554 -0.040 0.000 2.934 2 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 2 T C -0.124 174.527 174.700 -0.081 0.000 1.042 2 T CA 0.522 62.587 62.100 -0.058 0.000 1.145 2 T CB 0.047 68.873 68.868 -0.069 0.000 0.982 2 T HN 0.518 nan 8.240 nan 0.000 0.544 3 Q N 0.638 120.384 119.800 -0.089 0.000 2.423 3 Q HA 0.534 4.874 4.340 -0.000 0.000 0.278 3 Q C 0.894 176.790 176.000 -0.172 0.000 1.097 3 Q CA -0.393 55.342 55.803 -0.113 0.000 0.809 3 Q CB 2.047 30.764 28.738 -0.036 0.000 1.391 3 Q HN 0.974 nan 8.270 nan 0.000 0.428 4 G N 0.079 108.702 108.800 -0.294 0.000 2.143 4 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 4 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 4 G C -0.229 174.307 174.900 -0.606 0.000 0.981 4 G CA 0.268 45.179 45.100 -0.315 0.000 0.665 4 G HN 0.330 nan 8.290 nan 0.000 0.528 5 V N 0.573 119.998 119.914 -0.814 0.000 2.459 5 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 5 V C -0.391 175.196 176.094 -0.846 0.000 1.029 5 V CA -0.646 61.288 62.300 -0.610 0.000 0.874 5 V CB 1.320 32.966 31.823 -0.294 0.000 0.985 5 V HN 0.249 nan 8.190 nan 0.000 0.438 6 F N 1.086 121.010 119.950 -0.044 0.000 2.569 6 F HA 0.522 5.049 4.527 -0.000 0.000 0.312 6 F C 0.366 176.098 175.800 -0.113 0.000 1.109 6 F CA -0.697 57.276 58.000 -0.046 0.000 0.919 6 F CB 2.160 41.139 39.000 -0.034 0.000 1.211 6 F HN 0.255 nan 8.300 nan 0.000 0.446 7 T N 4.617 119.229 114.554 0.097 0.000 2.738 7 T HA 0.554 4.904 4.350 -0.000 0.000 0.298 7 T C -0.242 174.407 174.700 -0.085 0.000 0.962 7 T CA -0.357 61.734 62.100 -0.016 0.000 0.972 7 T CB 0.304 69.174 68.868 0.004 0.000 0.928 7 T HN 0.158 nan 8.240 nan 0.000 0.474 8 L N 5.669 126.715 121.223 -0.295 0.000 2.416 8 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 8 L C -1.792 174.904 176.870 -0.292 0.000 1.093 8 L CA -2.272 52.231 54.840 -0.561 0.000 0.801 8 L CB -0.003 41.456 42.059 -1.001 0.000 1.191 8 L HN 0.369 nan 8.230 nan 0.000 0.459 9 P HA 0.080 nan 4.420 nan 0.000 0.266 9 P C -0.957 176.268 177.300 -0.125 0.000 1.195 9 P CA -0.385 62.655 63.100 -0.101 0.000 0.768 9 P CB 0.380 32.069 31.700 -0.018 0.000 0.838 10 A N 3.183 125.963 122.820 -0.066 0.000 2.483 10 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 10 A C 0.905 178.466 177.584 -0.037 0.000 1.070 10 A CA -0.061 51.945 52.037 -0.052 0.000 0.770 10 A CB -0.747 18.236 19.000 -0.028 0.000 1.008 10 A HN 0.725 nan 8.150 nan 0.000 0.497 11 N N -0.251 118.434 118.700 -0.025 0.000 2.735 11 N HA -0.130 4.610 4.740 -0.000 0.000 0.248 11 N C -0.507 175.003 175.510 0.000 0.000 1.083 11 N CA 1.635 54.681 53.050 -0.006 0.000 0.703 11 N CB -1.619 36.866 38.487 -0.004 0.000 1.005 11 N HN 0.703 nan 8.380 nan 0.000 0.550 12 T N 0.682 115.234 114.554 -0.004 0.000 2.807 12 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 12 T C 0.616 175.361 174.700 0.074 0.000 0.993 12 T CA -0.655 61.450 62.100 0.010 0.000 0.970 12 T CB 1.774 70.608 68.868 -0.058 0.000 0.950 12 T HN 0.053 nan 8.240 nan 0.000 0.441 13 R N 2.182 122.722 120.500 0.067 0.000 2.491 13 R HA 0.517 4.857 4.340 -0.000 0.000 0.283 13 R C -0.346 176.051 176.300 0.163 0.000 1.072 13 R CA -0.108 56.019 56.100 0.045 0.000 1.048 13 R CB 0.136 30.435 30.300 -0.002 0.000 0.983 13 R HN 0.656 nan 8.270 nan 0.000 0.450 14 F N -1.410 118.545 119.950 0.008 0.000 2.599 14 F HA 0.739 5.265 4.527 -0.000 0.000 0.311 14 F C 0.034 175.877 175.800 0.071 0.000 1.076 14 F CA -1.469 56.572 58.000 0.067 0.000 0.937 14 F CB 1.253 40.264 39.000 0.018 0.000 1.282 14 F HN 0.476 nan 8.300 nan 0.000 0.460 15 G N 0.785 109.726 108.800 0.235 0.000 2.389 15 G HA2 0.557 4.517 3.960 -0.000 0.000 0.317 15 G HA3 0.557 4.517 3.960 -0.000 0.000 0.317 15 G C -1.819 173.248 174.900 0.279 0.000 1.137 15 G CA -0.969 44.208 45.100 0.129 0.000 0.870 15 G HN 1.011 nan 8.290 nan 0.000 0.496 16 V N 1.127 121.167 119.914 0.209 0.000 2.686 16 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 16 V C -0.660 175.560 176.094 0.210 0.000 1.065 16 V CA -0.371 62.114 62.300 0.308 0.000 0.894 16 V CB 2.304 34.384 31.823 0.429 0.000 1.004 16 V HN 0.864 nan 8.190 nan 0.000 0.424 17 T N 5.729 120.366 114.554 0.138 0.000 2.921 17 T HA 0.818 5.168 4.350 -0.000 0.000 0.297 17 T C -0.654 173.955 174.700 -0.151 0.000 1.013 17 T CA -0.032 61.986 62.100 -0.137 0.000 0.990 17 T CB 1.603 70.365 68.868 -0.177 0.000 1.023 17 T HN 1.193 nan 8.240 nan 0.000 0.447 18 A N 2.786 125.390 122.820 -0.360 0.000 2.365 18 A HA 0.929 5.249 4.320 -0.000 0.000 0.318 18 A C -1.348 175.998 177.584 -0.397 0.000 1.091 18 A CA -0.674 51.271 52.037 -0.154 0.000 0.763 18 A CB 0.771 19.848 19.000 0.128 0.000 1.248 18 A HN 0.702 nan 8.150 nan 0.000 0.442 19 F N 0.737 120.711 119.950 0.041 0.000 2.546 19 F HA 0.717 5.244 4.527 -0.000 0.000 0.320 19 F C 0.591 176.412 175.800 0.036 0.000 1.076 19 F CA -0.481 57.533 58.000 0.023 0.000 0.928 19 F CB 2.456 41.471 39.000 0.025 0.000 1.189 19 F HN 0.710 nan 8.300 nan 0.000 0.465 20 A N 1.838 124.780 122.820 0.203 0.000 2.350 20 A HA 0.714 5.034 4.320 -0.000 0.000 0.324 20 A C -0.804 176.843 177.584 0.104 0.000 1.118 20 A CA -0.672 51.441 52.037 0.127 0.000 0.783 20 A CB 0.810 19.859 19.000 0.081 0.000 1.236 20 A HN 0.798 nan 8.150 nan 0.000 0.457 21 N N 1.156 119.901 118.700 0.075 0.000 2.716 21 N HA 0.336 5.076 4.740 -0.000 0.000 0.245 21 N C -1.315 174.212 175.510 0.028 0.000 1.495 21 N CA 0.038 53.116 53.050 0.047 0.000 0.759 21 N CB 1.413 39.923 38.487 0.039 0.000 1.261 21 N HN 0.627 nan 8.380 nan 0.000 0.515 22 S N -0.651 115.064 115.700 0.025 0.000 2.578 22 S HA 0.176 4.646 4.470 -0.000 0.000 0.272 22 S C 0.970 175.578 174.600 0.013 0.000 1.145 22 S CA -0.248 57.959 58.200 0.013 0.000 0.835 22 S CB 0.824 64.030 63.200 0.010 0.000 1.104 22 S HN 0.272 nan 8.310 nan 0.000 0.458 23 S N 1.971 117.675 115.700 0.007 0.000 2.399 23 S HA 0.141 4.611 4.470 -0.000 0.000 0.231 23 S C 1.091 175.697 174.600 0.009 0.000 1.022 23 S CA 0.843 59.047 58.200 0.007 0.000 0.983 23 S CB -0.998 62.204 63.200 0.003 0.000 0.803 23 S HN 1.247 nan 8.310 nan 0.000 0.480 24 G N 0.904 109.709 108.800 0.008 0.000 2.444 24 G HA2 0.463 4.423 3.960 -0.000 0.000 0.268 24 G HA3 0.463 4.423 3.960 -0.000 0.000 0.268 24 G C -0.566 174.345 174.900 0.018 0.000 1.203 24 G CA -0.546 44.560 45.100 0.010 0.000 0.835 24 G HN 0.233 nan 8.290 nan 0.000 0.543 25 T N 2.970 117.535 114.554 0.019 0.000 2.817 25 T HA 0.150 4.500 4.350 -0.000 0.000 0.295 25 T C 0.231 174.950 174.700 0.032 0.000 0.958 25 T CA 0.090 62.205 62.100 0.026 0.000 1.157 25 T CB 0.641 69.523 68.868 0.023 0.000 0.898 25 T HN 0.396 nan 8.240 nan 0.000 0.536 26 Q N 2.602 122.428 119.800 0.043 0.000 2.243 26 Q HA 0.351 4.691 4.340 -0.000 0.000 0.252 26 Q C -0.193 175.846 176.000 0.065 0.000 0.909 26 Q CA -0.202 55.634 55.803 0.055 0.000 0.922 26 Q CB 1.436 30.217 28.738 0.071 0.000 1.215 26 Q HN 0.513 nan 8.270 nan 0.000 0.427 27 T N 1.828 116.417 114.554 0.058 0.000 2.786 27 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 27 T C -0.328 174.409 174.700 0.062 0.000 0.992 27 T CA -0.444 61.691 62.100 0.059 0.000 0.954 27 T CB 1.050 69.939 68.868 0.035 0.000 0.934 27 T HN 0.222 nan 8.240 nan 0.000 0.440 28 V N 4.780 124.742 119.914 0.080 0.000 2.384 28 V HA 0.419 4.539 4.120 -0.000 0.000 0.287 28 V C -0.176 175.886 176.094 -0.053 0.000 1.020 28 V CA -0.982 61.357 62.300 0.065 0.000 0.850 28 V CB 1.340 33.269 31.823 0.178 0.000 0.987 28 V HN 0.810 nan 8.190 nan 0.000 0.436 29 N N 2.875 121.546 118.700 -0.048 0.000 2.400 29 N HA 0.638 5.378 4.740 -0.000 0.000 0.288 29 N C -1.006 174.458 175.510 -0.076 0.000 1.024 29 N CA -0.459 52.533 53.050 -0.096 0.000 0.894 29 N CB 2.307 40.763 38.487 -0.052 0.000 1.173 29 N HN 0.443 nan 8.380 nan 0.000 0.487 30 V N 3.181 123.019 119.914 -0.125 0.000 2.384 30 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 30 V C -0.653 175.435 176.094 -0.009 0.000 1.020 30 V CA -0.724 61.556 62.300 -0.034 0.000 0.850 30 V CB 0.836 32.639 31.823 -0.033 0.000 0.987 30 V HN 0.444 nan 8.190 nan 0.000 0.436 31 L N 5.809 127.046 121.223 0.023 0.000 2.317 31 L HA 0.676 5.016 4.340 -0.000 0.000 0.281 31 L C -0.206 176.688 176.870 0.041 0.000 1.024 31 L CA -0.293 54.557 54.840 0.017 0.000 0.810 31 L CB 1.876 43.935 42.059 0.000 0.000 1.240 31 L HN 0.361 nan 8.230 nan 0.000 0.427 32 V N 2.977 122.915 119.914 0.040 0.000 2.487 32 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 32 V C 0.610 176.714 176.094 0.016 0.000 1.028 32 V CA -0.811 61.518 62.300 0.048 0.000 0.860 32 V CB 1.389 33.267 31.823 0.092 0.000 0.991 32 V HN 0.933 nan 8.190 nan 0.000 0.427 33 N N 4.104 122.804 118.700 0.001 0.000 2.727 33 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 33 N C 0.503 176.008 175.510 -0.008 0.000 1.048 33 N CA 0.992 54.038 53.050 -0.008 0.000 0.714 33 N CB -0.502 37.982 38.487 -0.005 0.000 0.959 33 N HN 1.048 nan 8.380 nan 0.000 0.544 34 N N -1.250 117.445 118.700 -0.010 0.000 2.782 34 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 34 N C -1.415 174.089 175.510 -0.010 0.000 1.101 34 N CA 1.391 54.434 53.050 -0.012 0.000 0.764 34 N CB -0.350 38.128 38.487 -0.014 0.000 1.122 34 N HN 0.489 nan 8.380 nan 0.000 0.561 35 E N -0.132 120.064 120.200 -0.007 0.000 2.293 35 E HA 0.284 4.634 4.350 -0.000 0.000 0.270 35 E C -0.376 176.218 176.600 -0.011 0.000 0.879 35 E CA -0.488 55.907 56.400 -0.009 0.000 0.756 35 E CB 1.346 31.041 29.700 -0.008 0.000 1.208 35 E HN -0.000 nan 8.360 nan 0.000 0.428 36 T N 1.731 116.274 114.554 -0.019 0.000 2.867 36 T HA 0.209 4.559 4.350 -0.000 0.000 0.297 36 T C 0.895 175.574 174.700 -0.035 0.000 0.989 36 T CA 0.367 62.447 62.100 -0.032 0.000 1.159 36 T CB 0.669 69.513 68.868 -0.040 0.000 0.928 36 T HN 0.553 nan 8.240 nan 0.000 0.538 37 A N 2.569 125.363 122.820 -0.042 0.000 2.108 37 A HA 0.733 5.053 4.320 -0.000 0.000 0.206 37 A C 0.978 178.509 177.584 -0.087 0.000 1.212 37 A CA 0.375 52.386 52.037 -0.044 0.000 0.843 37 A CB 0.440 19.436 19.000 -0.007 0.000 0.902 37 A HN 0.989 nan 8.150 nan 0.000 0.477 38 A N -1.286 121.442 122.820 -0.152 0.000 2.589 38 A HA 0.656 4.976 4.320 -0.000 0.000 0.296 38 A C -0.832 176.512 177.584 -0.399 0.000 1.062 38 A CA -0.252 51.617 52.037 -0.280 0.000 0.686 38 A CB 0.904 19.668 19.000 -0.394 0.000 1.282 38 A HN 0.129 nan 8.150 nan 0.000 0.404 39 T N 1.722 116.040 114.554 -0.392 0.000 2.928 39 T HA 0.676 5.026 4.350 -0.000 0.000 0.296 39 T C -1.351 173.224 174.700 -0.208 0.000 1.000 39 T CA -0.089 61.823 62.100 -0.314 0.000 0.989 39 T CB 0.481 69.281 68.868 -0.115 0.000 1.005 39 T HN 0.375 nan 8.240 nan 0.000 0.442 40 F N 1.823 121.778 119.950 0.009 0.000 2.522 40 F HA 0.804 5.331 4.527 0.000 0.000 0.324 40 F C 0.683 176.485 175.800 0.004 0.000 1.077 40 F CA -1.276 56.723 58.000 -0.001 0.000 0.944 40 F CB 1.978 40.974 39.000 -0.008 0.000 1.175 40 F HN 0.594 nan 8.300 nan 0.000 0.468 41 S N 0.142 115.964 115.700 0.202 0.000 2.556 41 S HA 0.994 5.464 4.470 -0.000 0.000 0.271 41 S C -0.713 173.932 174.600 0.074 0.000 1.135 41 S CA -0.428 57.840 58.200 0.113 0.000 0.858 41 S CB 2.098 65.343 63.200 0.075 0.000 1.114 41 S HN 1.419 nan 8.310 nan 0.000 0.468 42 G N 0.313 109.147 108.800 0.057 0.000 2.328 42 G HA2 0.480 4.440 3.960 -0.000 0.000 0.295 42 G HA3 0.480 4.440 3.960 -0.000 0.000 0.295 42 G C -2.468 172.453 174.900 0.035 0.000 1.413 42 G CA -0.561 44.560 45.100 0.035 0.000 0.817 42 G HN 0.750 nan 8.290 nan 0.000 0.546 43 Q N -0.032 119.784 119.800 0.027 0.000 2.305 43 Q HA 0.708 5.048 4.340 -0.000 0.000 0.271 43 Q C -1.433 174.584 176.000 0.027 0.000 1.046 43 Q CA -0.628 55.192 55.803 0.028 0.000 0.798 43 Q CB 1.973 30.724 28.738 0.022 0.000 1.286 43 Q HN 1.037 nan 8.270 nan 0.000 0.435 44 S N 1.242 116.961 115.700 0.033 0.000 2.537 44 S HA 0.467 4.937 4.470 -0.000 0.000 0.271 44 S C -0.285 174.336 174.600 0.035 0.000 1.148 44 S CA 0.027 58.248 58.200 0.034 0.000 0.868 44 S CB 1.260 64.487 63.200 0.045 0.000 1.115 44 S HN 0.639 nan 8.310 nan 0.000 0.461 45 T N 0.576 115.147 114.554 0.028 0.000 3.176 45 T HA 0.374 4.724 4.350 -0.000 0.000 0.263 45 T C 0.173 174.888 174.700 0.025 0.000 1.021 45 T CA -0.255 61.859 62.100 0.024 0.000 0.905 45 T CB -0.771 68.106 68.868 0.016 0.000 1.057 45 T HN 0.548 nan 8.240 nan 0.000 0.558 46 N N 1.960 120.680 118.700 0.034 0.000 2.365 46 N HA 0.304 5.044 4.740 -0.000 0.000 0.257 46 N C 0.175 175.716 175.510 0.052 0.000 1.287 46 N CA -0.393 52.677 53.050 0.033 0.000 0.882 46 N CB 0.208 38.711 38.487 0.027 0.000 1.250 46 N HN 0.286 nan 8.380 nan 0.000 0.507 47 N N 0.722 119.465 118.700 0.072 0.000 2.741 47 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 47 N C -0.457 175.185 175.510 0.219 0.000 1.115 47 N CA 0.241 53.368 53.050 0.129 0.000 0.724 47 N CB -0.525 37.989 38.487 0.046 0.000 1.090 47 N HN 0.377 nan 8.380 nan 0.000 0.558 48 A N 0.279 123.180 122.820 0.136 0.000 2.498 48 A HA 0.312 4.633 4.320 -0.000 0.000 0.239 48 A C 0.816 178.446 177.584 0.077 0.000 1.068 48 A CA 0.055 52.151 52.037 0.099 0.000 0.766 48 A CB 0.644 19.669 19.000 0.042 0.000 1.003 48 A HN 0.180 nan 8.150 nan 0.000 0.497 49 V N 4.079 123.977 119.914 -0.028 0.000 2.446 49 V HA 0.030 4.150 4.120 -0.000 0.000 0.276 49 V C 1.322 177.285 176.094 -0.219 0.000 1.030 49 V CA 0.968 63.108 62.300 -0.267 0.000 1.033 49 V CB 0.104 31.736 31.823 -0.319 0.000 0.993 49 V HN 0.780 nan 8.190 nan 0.000 0.477 50 I N 2.226 122.653 120.570 -0.239 0.000 3.860 50 I HA 0.632 4.802 4.170 -0.000 0.000 0.319 50 I C 0.796 176.727 176.117 -0.310 0.000 1.279 50 I CA 0.314 61.513 61.300 -0.168 0.000 1.220 50 I CB 0.307 38.281 38.000 -0.043 0.000 1.027 50 I HN 0.599 nan 8.210 nan 0.000 0.428 51 G N -0.071 108.344 108.800 -0.643 0.000 2.556 51 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 51 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 51 G C -1.496 172.606 174.900 -1.330 0.000 1.516 51 G CA -0.235 44.113 45.100 -1.253 0.000 0.824 51 G HN 0.001 nan 8.290 nan 0.000 0.535 52 T N -0.601 113.381 114.554 -0.953 0.000 2.982 52 T HA 0.739 5.089 4.350 -0.000 0.000 0.321 52 T C -1.191 173.413 174.700 -0.160 0.000 1.229 52 T CA -0.371 61.438 62.100 -0.485 0.000 1.044 52 T CB 1.985 70.676 68.868 -0.295 0.000 1.184 52 T HN 0.911 nan 8.240 nan 0.000 0.477 53 Q N 2.131 121.959 119.800 0.047 0.000 2.578 53 Q HA 0.655 4.995 4.340 -0.000 0.000 0.284 53 Q C -2.034 173.958 176.000 -0.012 0.000 0.960 53 Q CA -0.772 55.082 55.803 0.085 0.000 0.809 53 Q CB 2.167 31.053 28.738 0.247 0.000 1.462 53 Q HN 0.546 nan 8.270 nan 0.000 0.392 54 V N 3.680 123.547 119.914 -0.079 0.000 2.435 54 V HA 0.569 4.689 4.120 -0.000 0.000 0.290 54 V C -0.349 175.575 176.094 -0.283 0.000 1.030 54 V CA -0.381 61.811 62.300 -0.180 0.000 0.881 54 V CB 1.204 32.960 31.823 -0.112 0.000 0.983 54 V HN 0.645 nan 8.190 nan 0.000 0.445 55 L N 3.370 124.241 121.223 -0.587 0.000 2.283 55 L HA 0.640 4.980 4.340 -0.000 0.000 0.259 55 L C -0.357 176.181 176.870 -0.552 0.000 1.027 55 L CA -0.802 53.672 54.840 -0.611 0.000 0.828 55 L CB 2.270 43.849 42.059 -0.800 0.000 1.380 55 L HN 0.510 nan 8.230 nan 0.000 0.425 56 N N -0.263 118.307 118.700 -0.216 0.000 2.400 56 N HA 0.129 4.869 4.740 -0.000 0.000 0.288 56 N C 0.564 176.178 175.510 0.174 0.000 1.024 56 N CA -0.099 52.941 53.050 -0.018 0.000 0.894 56 N CB 2.005 40.482 38.487 -0.017 0.000 1.173 56 N HN 0.671 nan 8.380 nan 0.000 0.487 57 S N 1.738 117.589 115.700 0.251 0.000 2.515 57 S HA 0.124 4.593 4.470 -0.000 0.000 0.231 57 S C 1.131 175.758 174.600 0.046 0.000 0.987 57 S CA 0.489 58.788 58.200 0.164 0.000 0.936 57 S CB -0.713 62.443 63.200 -0.074 0.000 0.766 57 S HN 1.004 nan 8.310 nan 0.000 0.528 58 G N 1.293 110.115 108.800 0.036 0.000 2.750 58 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.228 58 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.228 58 G C 0.692 175.587 174.900 -0.008 0.000 1.367 58 G CA 0.339 45.445 45.100 0.011 0.000 0.871 58 G HN 1.172 nan 8.290 nan 0.000 0.560 59 S N -1.056 114.639 115.700 -0.008 0.000 2.399 59 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 59 S C 2.461 177.050 174.600 -0.019 0.000 1.022 59 S CA 2.302 60.495 58.200 -0.012 0.000 0.983 59 S CB -0.399 62.795 63.200 -0.009 0.000 0.803 59 S HN 2.222 nan 8.310 nan 0.000 0.480 60 S N 0.201 115.887 115.700 -0.022 0.000 2.503 60 S HA 0.447 4.917 4.470 -0.000 0.000 0.217 60 S C 1.773 176.345 174.600 -0.047 0.000 0.999 60 S CA 0.564 58.747 58.200 -0.029 0.000 0.914 60 S CB -0.559 62.627 63.200 -0.025 0.000 0.782 60 S HN 1.400 nan 8.310 nan 0.000 0.520 61 G N 1.575 110.337 108.800 -0.062 0.000 2.189 61 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 61 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 61 G C 0.019 174.839 174.900 -0.134 0.000 0.975 61 G CA 0.612 45.642 45.100 -0.116 0.000 0.644 61 G HN 0.722 nan 8.290 nan 0.000 0.537 62 K N 0.660 121.011 120.400 -0.082 0.000 2.316 62 K HA 0.506 4.826 4.320 -0.000 0.000 0.289 62 K C -0.264 176.293 176.600 -0.072 0.000 1.070 62 K CA -0.372 55.871 56.287 -0.073 0.000 0.928 62 K CB 0.666 33.138 32.500 -0.047 0.000 1.039 62 K HN 0.045 nan 8.250 nan 0.000 0.480 63 V N 4.696 124.558 119.914 -0.087 0.000 2.540 63 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 63 V C -0.627 175.477 176.094 0.016 0.000 1.035 63 V CA -0.798 61.464 62.300 -0.064 0.000 0.873 63 V CB 1.579 33.246 31.823 -0.259 0.000 0.992 63 V HN 0.815 nan 8.190 nan 0.000 0.428 64 Q N 3.005 122.822 119.800 0.029 0.000 2.347 64 Q HA 0.712 5.052 4.340 -0.000 0.000 0.271 64 Q C -2.036 174.000 176.000 0.061 0.000 1.064 64 Q CA -0.507 55.303 55.803 0.011 0.000 0.800 64 Q CB 2.547 31.266 28.738 -0.032 0.000 1.304 64 Q HN 0.557 nan 8.270 nan 0.000 0.438 65 V N 3.919 123.885 119.914 0.085 0.000 2.398 65 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 65 V C -0.557 175.576 176.094 0.064 0.000 1.026 65 V CA -0.472 61.894 62.300 0.111 0.000 0.868 65 V CB 1.589 33.538 31.823 0.210 0.000 0.982 65 V HN 0.804 nan 8.190 nan 0.000 0.443 66 Q N 3.082 122.910 119.800 0.048 0.000 2.365 66 Q HA 0.751 5.091 4.340 -0.000 0.000 0.269 66 Q C -1.552 174.476 176.000 0.046 0.000 1.061 66 Q CA -0.730 55.094 55.803 0.036 0.000 0.816 66 Q CB 3.087 31.834 28.738 0.014 0.000 1.325 66 Q HN 0.548 nan 8.270 nan 0.000 0.446 67 V N 1.115 121.059 119.914 0.050 0.000 2.588 67 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 67 V C -0.699 175.418 176.094 0.037 0.000 1.042 67 V CA -0.567 61.766 62.300 0.055 0.000 0.877 67 V CB 1.940 33.807 31.823 0.074 0.000 0.996 67 V HN 0.723 nan 8.190 nan 0.000 0.425 68 S N 3.209 118.928 115.700 0.033 0.000 2.513 68 S HA 0.903 5.373 4.470 -0.000 0.000 0.299 68 S C -1.146 173.467 174.600 0.022 0.000 1.087 68 S CA -0.416 57.797 58.200 0.022 0.000 1.012 68 S CB 1.684 64.894 63.200 0.017 0.000 1.044 68 S HN 0.543 nan 8.310 nan 0.000 0.485 69 V N 4.543 124.466 119.914 0.014 0.000 2.777 69 V HA 0.495 4.615 4.120 -0.000 0.000 0.306 69 V C 0.066 176.164 176.094 0.007 0.000 1.112 69 V CA -0.914 61.393 62.300 0.012 0.000 0.917 69 V CB 1.577 33.404 31.823 0.007 0.000 1.018 69 V HN 1.032 nan 8.190 nan 0.000 0.426 70 N N 2.774 121.478 118.700 0.008 0.000 2.725 70 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 70 N C 1.029 176.542 175.510 0.004 0.000 1.103 70 N CA 2.132 55.185 53.050 0.005 0.000 0.707 70 N CB -0.961 37.527 38.487 0.002 0.000 1.043 70 N HN 1.916 nan 8.380 nan 0.000 0.553 71 G N -2.144 106.660 108.800 0.006 0.000 2.176 71 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 71 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 71 G C -0.139 174.764 174.900 0.005 0.000 0.979 71 G CA 0.479 45.582 45.100 0.005 0.000 0.641 71 G HN 0.464 nan 8.290 nan 0.000 0.530 72 R N -0.128 120.375 120.500 0.005 0.000 2.686 72 R HA 0.527 4.867 4.340 -0.000 0.000 0.283 72 R C -2.938 173.366 176.300 0.007 0.000 0.978 72 R CA -2.211 53.892 56.100 0.004 0.000 0.897 72 R CB 1.555 31.857 30.300 0.002 0.000 1.192 72 R HN 0.014 nan 8.270 nan 0.000 0.457 73 P HA 0.110 nan 4.420 nan 0.000 0.268 73 P C -0.397 176.911 177.300 0.013 0.000 1.204 73 P CA 0.167 63.275 63.100 0.013 0.000 0.768 73 P CB 0.584 32.292 31.700 0.014 0.000 0.842 74 S N 1.378 117.088 115.700 0.017 0.000 2.603 74 S HA 0.133 4.603 4.470 -0.000 0.000 0.268 74 S C 0.027 174.649 174.600 0.036 0.000 1.317 74 S CA -0.295 57.910 58.200 0.009 0.000 1.012 74 S CB 0.159 63.361 63.200 0.004 0.000 0.926 74 S HN 0.473 nan 8.310 nan 0.000 0.539 75 D N 1.087 121.510 120.400 0.039 0.000 2.351 75 D HA 0.326 4.966 4.640 -0.000 0.000 0.251 75 D C -0.771 175.664 176.300 0.225 0.000 1.137 75 D CA -0.024 54.052 54.000 0.126 0.000 0.879 75 D CB 0.308 41.214 40.800 0.178 0.000 1.181 75 D HN 0.274 nan 8.370 nan 0.000 0.448 76 L N 3.387 124.723 121.223 0.189 0.000 2.331 76 L HA 0.613 4.953 4.340 -0.000 0.000 0.275 76 L C -0.247 176.711 176.870 0.147 0.000 1.022 76 L CA -1.283 53.668 54.840 0.184 0.000 0.812 76 L CB 1.665 43.786 42.059 0.104 0.000 1.257 76 L HN 0.265 nan 8.230 nan 0.000 0.435 77 V N -0.690 119.305 119.914 0.136 0.000 2.864 77 V HA 0.974 5.094 4.120 -0.000 0.000 0.314 77 V C -0.309 175.839 176.094 0.090 0.000 1.073 77 V CA -0.481 61.838 62.300 0.032 0.000 0.956 77 V CB 1.679 33.442 31.823 -0.100 0.000 1.023 77 V HN 0.920 nan 8.190 nan 0.000 0.435 78 S N 0.992 116.741 115.700 0.081 0.000 2.587 78 S HA 0.997 5.467 4.470 -0.000 0.000 0.269 78 S C -0.672 174.036 174.600 0.181 0.000 1.154 78 S CA -0.219 58.090 58.200 0.182 0.000 0.824 78 S CB 1.424 64.757 63.200 0.221 0.000 1.118 78 S HN 2.648 nan 8.310 nan 0.000 0.462 79 A N 0.581 123.570 122.820 0.282 0.000 2.601 79 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 79 A C -1.658 176.092 177.584 0.276 0.000 1.075 79 A CA -0.669 51.511 52.037 0.239 0.000 0.671 79 A CB 1.589 20.658 19.000 0.114 0.000 1.277 79 A HN 0.979 nan 8.150 nan 0.000 0.417 80 Q N 0.687 120.621 119.800 0.223 0.000 2.337 80 Q HA 0.703 5.043 4.340 -0.000 0.000 0.266 80 Q C -1.779 174.265 176.000 0.074 0.000 1.023 80 Q CA -0.604 55.277 55.803 0.130 0.000 0.829 80 Q CB 1.977 30.832 28.738 0.195 0.000 1.306 80 Q HN 0.675 nan 8.270 nan 0.000 0.449 81 V N 5.106 125.046 119.914 0.044 0.000 2.604 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.305 81 V C -0.511 175.599 176.094 0.026 0.000 1.043 81 V CA -0.665 61.660 62.300 0.041 0.000 0.888 81 V CB 1.946 33.785 31.823 0.027 0.000 0.995 81 V HN 0.724 nan 8.190 nan 0.000 0.429 82 I N 5.176 125.747 120.570 0.001 0.000 2.447 82 I HA 0.473 4.643 4.170 -0.000 0.000 0.287 82 I C -0.807 175.308 176.117 -0.004 0.000 1.023 82 I CA -0.444 60.830 61.300 -0.044 0.000 1.083 82 I CB 1.796 39.757 38.000 -0.066 0.000 1.245 82 I HN 0.305 nan 8.210 nan 0.000 0.434 83 L N 4.868 126.098 121.223 0.012 0.000 2.309 83 L HA 0.344 4.684 4.340 -0.000 0.000 0.282 83 L C 1.149 178.014 176.870 -0.008 0.000 1.036 83 L CA -0.467 54.387 54.840 0.023 0.000 0.806 83 L CB 1.550 43.658 42.059 0.081 0.000 1.220 83 L HN 0.742 nan 8.230 nan 0.000 0.429 84 T N 2.215 116.766 114.554 -0.004 0.000 3.799 84 T HA -0.272 4.078 4.350 -0.000 0.000 0.358 84 T C 0.976 175.666 174.700 -0.017 0.000 0.759 84 T CA 1.257 63.351 62.100 -0.009 0.000 1.869 84 T CB -1.191 67.674 68.868 -0.006 0.000 1.837 84 T HN 0.900 nan 8.240 nan 0.000 0.762 85 N N -0.514 118.173 118.700 -0.020 0.000 2.708 85 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 85 N C 0.489 175.979 175.510 -0.034 0.000 1.123 85 N CA 2.103 55.140 53.050 -0.021 0.000 0.739 85 N CB -0.461 38.021 38.487 -0.008 0.000 1.113 85 N HN 0.809 nan 8.380 nan 0.000 0.561 86 E N -1.670 118.493 120.200 -0.062 0.000 2.879 86 E HA 0.171 4.521 4.350 -0.000 0.000 0.206 86 E C -0.143 176.356 176.600 -0.169 0.000 0.969 86 E CA -0.170 56.182 56.400 -0.081 0.000 1.496 86 E CB -0.030 29.636 29.700 -0.056 0.000 1.454 86 E HN 0.235 nan 8.360 nan 0.000 0.750 87 L N 3.001 124.110 121.223 -0.190 0.000 2.264 87 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 87 L C -0.712 175.868 176.870 -0.483 0.000 1.044 87 L CA -0.137 54.507 54.840 -0.326 0.000 0.807 87 L CB 0.719 42.654 42.059 -0.206 0.000 1.192 87 L HN -0.111 nan 8.230 nan 0.000 0.425 88 N N 5.310 123.491 118.700 -0.866 0.000 2.372 88 N HA 0.436 5.176 4.740 -0.000 0.000 0.291 88 N C -1.538 173.300 175.510 -1.121 0.000 1.024 88 N CA -0.233 52.160 53.050 -1.095 0.000 0.873 88 N CB 1.460 38.646 38.487 -2.168 0.000 1.206 88 N HN 0.382 nan 8.380 nan 0.000 0.486 89 F N 0.820 120.473 119.950 -0.495 0.000 2.507 89 F HA 0.539 5.066 4.527 0.000 0.000 0.325 89 F C 0.232 175.863 175.800 -0.282 0.000 1.116 89 F CA -0.922 56.900 58.000 -0.297 0.000 0.930 89 F CB 1.743 40.645 39.000 -0.163 0.000 1.146 89 F HN 0.336 nan 8.300 nan 0.000 0.447 90 A N 5.066 127.822 122.820 -0.108 0.000 2.304 90 A HA 0.856 5.176 4.320 -0.000 0.000 0.314 90 A C -1.195 176.241 177.584 -0.248 0.000 1.187 90 A CA -0.558 51.190 52.037 -0.482 0.000 0.810 90 A CB 0.590 18.854 19.000 -1.228 0.000 1.183 90 A HN 0.797 nan 8.150 nan 0.000 0.487 91 L N 2.886 124.087 121.223 -0.037 0.000 2.341 91 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 91 L C -0.886 176.138 176.870 0.256 0.000 1.005 91 L CA -0.943 53.971 54.840 0.125 0.000 0.818 91 L CB 2.043 44.156 42.059 0.091 0.000 1.259 91 L HN 0.404 nan 8.230 nan 0.000 0.418 92 V N 1.432 121.496 119.914 0.250 0.000 2.638 92 V HA 0.758 4.878 4.120 -0.000 0.000 0.306 92 V C 0.267 176.485 176.094 0.208 0.000 1.052 92 V CA -0.484 61.973 62.300 0.261 0.000 0.885 92 V CB 1.814 33.815 31.823 0.296 0.000 0.999 92 V HN 0.875 nan 8.190 nan 0.000 0.424 93 G N 2.278 111.195 108.800 0.196 0.000 2.511 93 G HA2 0.829 4.789 3.960 -0.000 0.000 0.318 93 G HA3 0.829 4.789 3.960 -0.000 0.000 0.318 93 G C -0.634 174.424 174.900 0.264 0.000 1.210 93 G CA -0.346 44.883 45.100 0.216 0.000 0.969 93 G HN 1.049 nan 8.290 nan 0.000 0.484 94 S N -0.816 115.021 115.700 0.229 0.000 2.537 94 S HA 0.642 5.112 4.470 -0.000 0.000 0.270 94 S C -1.519 173.024 174.600 -0.094 0.000 1.142 94 S CA -0.876 57.409 58.200 0.141 0.000 0.870 94 S CB 2.513 65.773 63.200 0.100 0.000 1.112 94 S HN 0.656 nan 8.310 nan 0.000 0.466 95 E N 0.947 120.959 120.200 -0.314 0.000 2.191 95 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 95 E C -0.591 175.865 176.600 -0.240 0.000 0.881 95 E CA -0.575 55.510 56.400 -0.526 0.000 0.757 95 E CB 1.365 30.340 29.700 -1.209 0.000 1.147 95 E HN 0.708 nan 8.360 nan 0.000 0.414 96 D N 2.412 122.719 120.400 -0.155 0.000 2.369 96 D HA 0.234 4.874 4.640 -0.000 0.000 0.211 96 D C 0.718 176.975 176.300 -0.072 0.000 1.077 96 D CA 0.191 54.143 54.000 -0.081 0.000 0.842 96 D CB 0.551 41.325 40.800 -0.043 0.000 0.947 96 D HN 0.392 nan 8.370 nan 0.000 0.509 97 G N -0.486 108.255 108.800 -0.099 0.000 3.100 97 G HA2 0.383 4.343 3.960 -0.000 0.000 0.174 97 G HA3 0.383 4.343 3.960 -0.000 0.000 0.174 97 G C 0.409 175.268 174.900 -0.069 0.000 1.136 97 G CA 0.085 45.145 45.100 -0.067 0.000 0.881 97 G HN 0.135 nan 8.290 nan 0.000 0.616 98 T N -2.112 112.413 114.554 -0.049 0.000 2.975 98 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 98 T C 1.200 175.888 174.700 -0.020 0.000 1.003 98 T CA 1.219 63.303 62.100 -0.028 0.000 0.932 98 T CB 0.397 69.258 68.868 -0.012 0.000 1.087 98 T HN 0.397 nan 8.240 nan 0.000 0.512 99 D N 1.587 121.968 120.400 -0.030 0.000 2.323 99 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 99 D C 0.364 176.669 176.300 0.008 0.000 0.973 99 D CA 0.074 54.069 54.000 -0.009 0.000 0.874 99 D CB -0.748 40.046 40.800 -0.010 0.000 0.930 99 D HN 0.247 nan 8.370 nan 0.000 0.521 100 N N 1.328 120.012 118.700 -0.028 0.000 2.754 100 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 100 N C 0.056 175.664 175.510 0.164 0.000 1.093 100 N CA 1.169 54.255 53.050 0.060 0.000 0.699 100 N CB -1.545 37.059 38.487 0.195 0.000 1.016 100 N HN 0.622 nan 8.380 nan 0.000 0.552 101 D N -1.397 119.029 120.400 0.043 0.000 2.277 101 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 101 D C 0.722 177.120 176.300 0.164 0.000 0.962 101 D CA 0.405 54.460 54.000 0.091 0.000 0.865 101 D CB -0.362 40.459 40.800 0.036 0.000 0.939 101 D HN 0.512 nan 8.370 nan 0.000 0.510 102 Y N 0.173 120.484 120.300 0.019 0.000 4.409 102 Y HA -0.286 4.264 4.550 -0.000 0.000 0.228 102 Y C 0.653 176.572 175.900 0.032 0.000 1.108 102 Y CA 0.833 58.950 58.100 0.027 0.000 1.955 102 Y CB -2.443 36.032 38.460 0.025 0.000 1.615 102 Y HN 0.373 nan 8.280 nan 0.000 0.665 103 N N -1.825 116.918 118.700 0.071 0.000 2.204 103 N HA 0.062 4.802 4.740 -0.000 0.000 0.219 103 N C 0.672 176.215 175.510 0.055 0.000 1.151 103 N CA 0.588 53.678 53.050 0.068 0.000 0.867 103 N CB 0.172 38.684 38.487 0.042 0.000 1.043 103 N HN 0.223 nan 8.380 nan 0.000 0.516 104 D N 1.042 121.457 120.400 0.024 0.000 2.117 104 D HA -0.002 4.638 4.640 -0.000 0.000 0.197 104 D C 0.225 176.562 176.300 0.062 0.000 0.987 104 D CA 1.168 55.181 54.000 0.022 0.000 0.829 104 D CB 0.126 40.913 40.800 -0.022 0.000 0.961 104 D HN 0.484 nan 8.370 nan 0.000 0.460 105 A N 0.410 123.281 122.820 0.084 0.000 2.356 105 A HA 0.555 4.875 4.320 -0.000 0.000 0.310 105 A C -0.793 176.892 177.584 0.168 0.000 1.075 105 A CA -0.540 51.577 52.037 0.133 0.000 0.746 105 A CB 2.032 21.109 19.000 0.128 0.000 1.221 105 A HN -0.078 nan 8.150 nan 0.000 0.443 106 V N 2.766 122.819 119.914 0.231 0.000 2.495 106 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 106 V C -0.503 175.806 176.094 0.360 0.000 1.031 106 V CA -0.459 61.996 62.300 0.259 0.000 0.871 106 V CB 1.644 33.585 31.823 0.196 0.000 0.988 106 V HN 0.684 nan 8.190 nan 0.000 0.432 107 V N 5.330 125.425 119.914 0.301 0.000 2.540 107 V HA 0.555 4.675 4.120 -0.000 0.000 0.302 107 V C -0.455 175.812 176.094 0.288 0.000 1.035 107 V CA -0.643 61.838 62.300 0.302 0.000 0.873 107 V CB 2.081 34.069 31.823 0.275 0.000 0.992 107 V HN 0.573 nan 8.190 nan 0.000 0.428 108 V N 6.196 126.293 119.914 0.305 0.000 2.409 108 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 108 V C -0.305 175.937 176.094 0.247 0.000 1.020 108 V CA -0.361 62.105 62.300 0.278 0.000 0.848 108 V CB 1.786 33.820 31.823 0.351 0.000 0.990 108 V HN 0.700 nan 8.190 nan 0.000 0.430 109 I N 6.405 127.090 120.570 0.192 0.000 2.377 109 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 109 I C -0.375 175.866 176.117 0.207 0.000 0.987 109 I CA -0.335 61.102 61.300 0.228 0.000 1.185 109 I CB 1.675 39.745 38.000 0.117 0.000 1.341 109 I HN 0.761 nan 8.210 nan 0.000 0.455 110 N N 6.515 125.360 118.700 0.242 0.000 2.229 110 N HA 0.550 5.290 4.740 -0.000 0.000 0.298 110 N C -1.669 173.989 175.510 0.248 0.000 1.114 110 N CA -0.692 52.371 53.050 0.022 0.000 0.776 110 N CB 2.431 40.807 38.487 -0.185 0.000 1.501 110 N HN 0.744 nan 8.380 nan 0.000 0.474 111 W N -0.291 120.914 121.300 -0.159 0.000 3.066 111 W HA 0.651 5.311 4.660 0.000 0.000 0.330 111 W C -3.130 173.312 176.519 -0.127 0.000 1.253 111 W CA -1.533 55.768 57.345 -0.074 0.000 1.187 111 W CB 0.396 29.861 29.460 0.007 0.000 1.434 111 W HN 0.305 nan 8.180 nan 0.000 0.572 112 P HA 0.308 nan 4.420 nan 0.000 0.276 112 P C -0.594 176.768 177.300 0.103 0.000 1.261 112 P CA -0.026 63.203 63.100 0.214 0.000 0.800 112 P CB 1.734 33.520 31.700 0.143 0.000 1.066 113 L N -0.465 120.825 121.223 0.111 0.000 2.397 113 L HA 0.730 5.070 4.340 -0.000 0.000 0.266 113 L C 1.114 178.006 176.870 0.037 0.000 1.040 113 L CA -0.433 54.442 54.840 0.059 0.000 0.800 113 L CB 0.491 42.584 42.059 0.057 0.000 1.324 113 L HN 0.756 nan 8.230 nan 0.000 0.469 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 114 G CA 0.000 45.109 45.100 0.015 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925