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 2jdn_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NASGTQTVNV 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 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 2.945 117.477 114.554 -0.036 0.000 2.934 2 T HA 0.399 4.748 4.350 -0.000 0.000 0.306 2 T C -0.125 174.530 174.700 -0.075 0.000 1.042 2 T CA 0.462 62.530 62.100 -0.054 0.000 1.145 2 T CB 0.080 68.909 68.868 -0.065 0.000 0.982 2 T HN 0.521 nan 8.240 nan 0.000 0.544 3 Q N 0.592 120.341 119.800 -0.084 0.000 2.423 3 Q HA 0.529 4.869 4.340 -0.000 0.000 0.278 3 Q C 0.877 176.774 176.000 -0.171 0.000 1.097 3 Q CA -0.442 55.297 55.803 -0.105 0.000 0.809 3 Q CB 2.077 30.797 28.738 -0.029 0.000 1.391 3 Q HN 0.982 nan 8.270 nan 0.000 0.428 4 G N 0.115 108.740 108.800 -0.292 0.000 2.148 4 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 4 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 4 G C -0.244 174.271 174.900 -0.641 0.000 0.981 4 G CA 0.301 45.189 45.100 -0.353 0.000 0.670 4 G HN 0.321 nan 8.290 nan 0.000 0.528 5 V N 0.529 119.944 119.914 -0.832 0.000 2.448 5 V HA 0.822 4.942 4.120 -0.000 0.000 0.295 5 V C -0.392 175.219 176.094 -0.805 0.000 1.025 5 V CA -0.688 61.247 62.300 -0.608 0.000 0.859 5 V CB 1.291 32.940 31.823 -0.290 0.000 0.988 5 V HN 0.246 nan 8.190 nan 0.000 0.431 6 F N 1.075 121.001 119.950 -0.040 0.000 2.565 6 F HA 0.537 5.064 4.527 -0.000 0.000 0.313 6 F C 0.413 176.148 175.800 -0.109 0.000 1.091 6 F CA -0.745 57.228 58.000 -0.044 0.000 0.915 6 F CB 2.171 41.151 39.000 -0.033 0.000 1.208 6 F HN 0.246 nan 8.300 nan 0.000 0.453 7 T N 4.463 119.075 114.554 0.097 0.000 2.738 7 T HA 0.540 4.889 4.350 -0.000 0.000 0.298 7 T C -0.218 174.415 174.700 -0.112 0.000 0.962 7 T CA -0.317 61.770 62.100 -0.022 0.000 0.972 7 T CB 0.192 69.061 68.868 0.002 0.000 0.928 7 T HN 0.170 nan 8.240 nan 0.000 0.474 8 L N 5.110 126.143 121.223 -0.317 0.000 2.431 8 L HA 0.498 4.838 4.340 -0.000 0.000 0.260 8 L C -1.988 174.663 176.870 -0.364 0.000 1.098 8 L CA -2.343 52.118 54.840 -0.631 0.000 0.800 8 L CB -0.031 41.422 42.059 -1.010 0.000 1.210 8 L HN 0.345 nan 8.230 nan 0.000 0.465 9 P HA 0.091 nan 4.420 nan 0.000 0.264 9 P C -0.999 176.209 177.300 -0.153 0.000 1.183 9 P CA -0.213 62.791 63.100 -0.159 0.000 0.763 9 P CB 0.345 31.989 31.700 -0.093 0.000 0.807 10 A N 3.551 126.323 122.820 -0.081 0.000 2.483 10 A HA 0.102 4.422 4.320 -0.000 0.000 0.238 10 A C 0.921 178.481 177.584 -0.040 0.000 1.070 10 A CA -0.052 51.950 52.037 -0.058 0.000 0.770 10 A CB -0.621 18.359 19.000 -0.034 0.000 1.008 10 A HN 0.762 nan 8.150 nan 0.000 0.497 11 N N -0.464 118.221 118.700 -0.025 0.000 2.741 11 N HA -0.137 4.602 4.740 -0.000 0.000 0.251 11 N C -0.335 175.176 175.510 0.002 0.000 1.112 11 N CA 1.667 54.713 53.050 -0.006 0.000 0.750 11 N CB -1.721 36.763 38.487 -0.005 0.000 1.119 11 N HN 0.698 nan 8.380 nan 0.000 0.561 12 T N 0.882 115.437 114.554 0.001 0.000 2.823 12 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 12 T C 0.656 175.403 174.700 0.078 0.000 0.998 12 T CA -0.650 61.460 62.100 0.017 0.000 0.994 12 T CB 1.908 70.755 68.868 -0.034 0.000 0.960 12 T HN 0.042 nan 8.240 nan 0.000 0.448 13 R N 1.881 122.422 120.500 0.068 0.000 2.543 13 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 13 R C -0.453 175.955 176.300 0.180 0.000 1.074 13 R CA -0.160 55.971 56.100 0.053 0.000 1.076 13 R CB 0.242 30.545 30.300 0.004 0.000 0.993 13 R HN 0.637 nan 8.270 nan 0.000 0.459 14 F N -1.735 118.224 119.950 0.016 0.000 2.626 14 F HA 0.676 5.201 4.527 -0.002 0.000 0.311 14 F C -0.100 175.745 175.800 0.074 0.000 1.088 14 F CA -1.474 56.571 58.000 0.074 0.000 0.949 14 F CB 1.061 40.087 39.000 0.043 0.000 1.322 14 F HN 0.480 nan 8.300 nan 0.000 0.461 15 G N 0.782 109.726 108.800 0.239 0.000 2.377 15 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 15 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 15 G C -1.768 173.312 174.900 0.300 0.000 1.150 15 G CA -0.896 44.288 45.100 0.140 0.000 0.847 15 G HN 1.006 nan 8.290 nan 0.000 0.501 16 V N 1.595 121.646 119.914 0.227 0.000 2.638 16 V HA 0.822 4.941 4.120 -0.000 0.000 0.306 16 V C -0.579 175.659 176.094 0.240 0.000 1.052 16 V CA -0.361 62.134 62.300 0.326 0.000 0.885 16 V CB 2.226 34.306 31.823 0.428 0.000 0.999 16 V HN 0.844 nan 8.190 nan 0.000 0.424 17 T N 5.861 120.511 114.554 0.160 0.000 2.916 17 T HA 0.820 5.170 4.350 -0.000 0.000 0.298 17 T C -0.597 174.013 174.700 -0.150 0.000 1.031 17 T CA -0.059 61.971 62.100 -0.117 0.000 0.993 17 T CB 1.623 70.393 68.868 -0.164 0.000 1.045 17 T HN 1.161 nan 8.240 nan 0.000 0.454 18 A N 2.670 125.270 122.820 -0.367 0.000 2.365 18 A HA 0.933 5.253 4.320 -0.000 0.000 0.318 18 A C -1.405 175.899 177.584 -0.467 0.000 1.091 18 A CA -0.673 51.255 52.037 -0.182 0.000 0.763 18 A CB 0.775 19.858 19.000 0.138 0.000 1.248 18 A HN 0.690 nan 8.150 nan 0.000 0.442 19 F N 0.621 120.598 119.950 0.045 0.000 2.532 19 F HA 0.701 5.227 4.527 -0.002 0.000 0.321 19 F C 0.544 176.366 175.800 0.037 0.000 1.089 19 F CA -0.471 57.544 58.000 0.025 0.000 0.926 19 F CB 2.447 41.463 39.000 0.026 0.000 1.168 19 F HN 0.711 nan 8.300 nan 0.000 0.459 20 A N 2.103 125.041 122.820 0.197 0.000 2.330 20 A HA 0.731 5.051 4.320 -0.000 0.000 0.327 20 A C -0.733 176.913 177.584 0.104 0.000 1.155 20 A CA -0.651 51.461 52.037 0.124 0.000 0.803 20 A CB 0.760 19.807 19.000 0.079 0.000 1.208 20 A HN 0.791 nan 8.150 nan 0.000 0.477 21 N N 0.809 119.554 118.700 0.076 0.000 2.716 21 N HA 0.512 5.251 4.740 -0.000 0.000 0.245 21 N C -1.162 174.366 175.510 0.030 0.000 1.495 21 N CA 0.217 53.296 53.050 0.049 0.000 0.759 21 N CB 1.563 40.075 38.487 0.043 0.000 1.261 21 N HN 0.977 nan 8.380 nan 0.000 0.515 22 A N -0.223 122.613 122.820 0.026 0.000 2.599 22 A HA 0.425 4.745 4.320 -0.000 0.000 0.294 22 A C 0.762 178.354 177.584 0.014 0.000 1.055 22 A CA -0.392 51.653 52.037 0.014 0.000 0.683 22 A CB 0.526 19.534 19.000 0.013 0.000 1.278 22 A HN 0.192 nan 8.150 nan 0.000 0.412 23 S N 0.837 116.541 115.700 0.007 0.000 2.406 23 S HA 0.213 4.683 4.470 -0.000 0.000 0.228 23 S C 1.119 175.724 174.600 0.008 0.000 1.020 23 S CA 0.999 59.203 58.200 0.007 0.000 0.965 23 S CB -0.465 62.737 63.200 0.004 0.000 0.798 23 S HN 1.973 nan 8.310 nan 0.000 0.488 24 G N 1.141 109.945 108.800 0.006 0.000 2.467 24 G HA2 0.440 4.399 3.960 -0.000 0.000 0.257 24 G HA3 0.440 4.399 3.960 -0.000 0.000 0.257 24 G C -0.526 174.383 174.900 0.015 0.000 1.227 24 G CA -0.449 44.656 45.100 0.008 0.000 0.835 24 G HN 0.250 nan 8.290 nan 0.000 0.556 25 T N 3.001 117.564 114.554 0.016 0.000 2.834 25 T HA 0.183 4.533 4.350 -0.000 0.000 0.298 25 T C 0.256 174.973 174.700 0.028 0.000 0.966 25 T CA 0.020 62.134 62.100 0.023 0.000 1.141 25 T CB 0.768 69.649 68.868 0.021 0.000 0.905 25 T HN 0.401 nan 8.240 nan 0.000 0.535 26 Q N 2.351 122.174 119.800 0.039 0.000 2.230 26 Q HA 0.435 4.775 4.340 -0.000 0.000 0.253 26 Q C -0.271 175.764 176.000 0.058 0.000 0.919 26 Q CA -0.279 55.553 55.803 0.048 0.000 0.908 26 Q CB 1.653 30.429 28.738 0.064 0.000 1.245 26 Q HN 0.537 nan 8.270 nan 0.000 0.437 27 T N 1.266 115.852 114.554 0.054 0.000 2.840 27 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 27 T C -0.497 174.237 174.700 0.058 0.000 0.991 27 T CA -0.462 61.672 62.100 0.056 0.000 0.964 27 T CB 1.266 70.154 68.868 0.033 0.000 0.954 27 T HN 0.221 nan 8.240 nan 0.000 0.438 28 V N 4.904 124.861 119.914 0.073 0.000 2.417 28 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 28 V C -0.256 175.810 176.094 -0.046 0.000 1.024 28 V CA -0.978 61.357 62.300 0.059 0.000 0.861 28 V CB 1.516 33.435 31.823 0.159 0.000 0.985 28 V HN 0.763 nan 8.190 nan 0.000 0.436 29 N N 3.172 121.848 118.700 -0.040 0.000 2.372 29 N HA 0.568 5.308 4.740 -0.000 0.000 0.291 29 N C -1.007 174.466 175.510 -0.062 0.000 1.024 29 N CA -0.308 52.692 53.050 -0.083 0.000 0.873 29 N CB 2.525 40.985 38.487 -0.045 0.000 1.206 29 N HN 0.376 nan 8.380 nan 0.000 0.486 30 V N 3.224 123.076 119.914 -0.103 0.000 2.378 30 V HA 0.423 4.543 4.120 -0.000 0.000 0.288 30 V C -0.234 175.859 176.094 -0.002 0.000 1.016 30 V CA -0.739 61.548 62.300 -0.020 0.000 0.840 30 V CB 1.265 33.077 31.823 -0.018 0.000 0.994 30 V HN 0.408 nan 8.190 nan 0.000 0.431 31 L N 5.682 126.921 121.223 0.027 0.000 2.307 31 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 31 L C -0.214 176.683 176.870 0.045 0.000 1.023 31 L CA -0.223 54.629 54.840 0.020 0.000 0.810 31 L CB 1.867 43.928 42.059 0.003 0.000 1.231 31 L HN 0.380 nan 8.230 nan 0.000 0.423 32 V N 3.246 123.188 119.914 0.047 0.000 2.409 32 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 32 V C 0.330 176.437 176.094 0.022 0.000 1.020 32 V CA -0.715 61.620 62.300 0.058 0.000 0.848 32 V CB 1.342 33.230 31.823 0.108 0.000 0.990 32 V HN 0.871 nan 8.190 nan 0.000 0.430 33 N N 5.046 123.749 118.700 0.005 0.000 2.725 33 N HA -0.232 4.508 4.740 -0.000 0.000 0.251 33 N C 0.655 176.161 175.510 -0.006 0.000 1.031 33 N CA 1.125 54.172 53.050 -0.005 0.000 0.720 33 N CB -0.999 37.486 38.487 -0.003 0.000 0.930 33 N HN 0.917 nan 8.380 nan 0.000 0.543 34 N N -2.313 116.383 118.700 -0.008 0.000 2.828 34 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 34 N C -1.231 174.274 175.510 -0.008 0.000 1.044 34 N CA 1.466 54.511 53.050 -0.010 0.000 0.851 34 N CB -0.702 37.778 38.487 -0.013 0.000 1.136 34 N HN 0.643 nan 8.380 nan 0.000 0.572 35 E N 0.556 120.754 120.200 -0.005 0.000 2.222 35 E HA 0.307 4.656 4.350 -0.000 0.000 0.267 35 E C -0.167 176.428 176.600 -0.009 0.000 0.884 35 E CA -0.379 56.016 56.400 -0.007 0.000 0.764 35 E CB 1.311 31.007 29.700 -0.007 0.000 1.169 35 E HN -0.055 nan 8.360 nan 0.000 0.413 36 T N 1.927 116.471 114.554 -0.018 0.000 2.829 36 T HA 0.184 4.534 4.350 -0.000 0.000 0.293 36 T C 0.860 175.540 174.700 -0.034 0.000 0.970 36 T CA 0.399 62.481 62.100 -0.030 0.000 1.168 36 T CB 0.564 69.409 68.868 -0.038 0.000 0.911 36 T HN 0.566 nan 8.240 nan 0.000 0.535 37 A N 2.635 125.430 122.820 -0.041 0.000 2.192 37 A HA 0.739 5.058 4.320 -0.000 0.000 0.208 37 A C 0.906 178.434 177.584 -0.093 0.000 1.220 37 A CA 0.340 52.350 52.037 -0.046 0.000 0.900 37 A CB 0.515 19.509 19.000 -0.010 0.000 0.937 37 A HN 0.970 nan 8.150 nan 0.000 0.487 38 A N -1.191 121.534 122.820 -0.158 0.000 2.589 38 A HA 0.660 4.980 4.320 -0.000 0.000 0.296 38 A C -0.822 176.515 177.584 -0.413 0.000 1.062 38 A CA -0.249 51.607 52.037 -0.302 0.000 0.686 38 A CB 0.887 19.630 19.000 -0.428 0.000 1.282 38 A HN 0.127 nan 8.150 nan 0.000 0.404 39 T N 1.683 115.981 114.554 -0.427 0.000 2.921 39 T HA 0.701 5.050 4.350 -0.000 0.000 0.297 39 T C -1.354 173.193 174.700 -0.255 0.000 1.013 39 T CA -0.068 61.830 62.100 -0.336 0.000 0.990 39 T CB 0.496 69.290 68.868 -0.123 0.000 1.023 39 T HN 0.384 nan 8.240 nan 0.000 0.447 40 F N 1.109 121.063 119.950 0.006 0.000 2.561 40 F HA 0.843 5.374 4.527 0.005 0.000 0.321 40 F C 0.533 176.334 175.800 0.001 0.000 1.065 40 F CA -1.208 56.790 58.000 -0.004 0.000 0.934 40 F CB 2.187 41.178 39.000 -0.014 0.000 1.215 40 F HN 0.496 nan 8.300 nan 0.000 0.471 41 S N 0.009 115.828 115.700 0.200 0.000 2.550 41 S HA 0.905 5.375 4.470 -0.000 0.000 0.270 41 S C -0.690 173.953 174.600 0.072 0.000 1.145 41 S CA 0.056 58.323 58.200 0.110 0.000 0.852 41 S CB 1.787 65.032 63.200 0.075 0.000 1.119 41 S HN 1.338 nan 8.310 nan 0.000 0.465 42 G N 1.668 110.500 108.800 0.055 0.000 2.342 42 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 42 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 42 G C -2.367 172.554 174.900 0.034 0.000 1.313 42 G CA -0.359 44.762 45.100 0.035 0.000 0.830 42 G HN 0.647 nan 8.290 nan 0.000 0.506 43 Q N 0.081 119.897 119.800 0.027 0.000 2.269 43 Q HA 0.627 4.967 4.340 -0.000 0.000 0.263 43 Q C -1.537 174.478 176.000 0.025 0.000 0.983 43 Q CA -0.513 55.306 55.803 0.026 0.000 0.777 43 Q CB 1.621 30.371 28.738 0.020 0.000 1.273 43 Q HN 1.097 nan 8.270 nan 0.000 0.440 44 S N 1.654 117.373 115.700 0.031 0.000 2.535 44 S HA 0.483 4.953 4.470 -0.000 0.000 0.272 44 S C -0.218 174.402 174.600 0.034 0.000 1.149 44 S CA 0.006 58.225 58.200 0.032 0.000 0.888 44 S CB 1.269 64.493 63.200 0.040 0.000 1.110 44 S HN 0.580 nan 8.310 nan 0.000 0.463 45 T N 0.799 115.370 114.554 0.027 0.000 3.214 45 T HA 0.353 4.703 4.350 -0.000 0.000 0.264 45 T C 0.225 174.940 174.700 0.025 0.000 1.012 45 T CA -0.266 61.849 62.100 0.024 0.000 0.901 45 T CB -0.592 68.285 68.868 0.016 0.000 1.070 45 T HN 0.436 nan 8.240 nan 0.000 0.561 46 N N 1.429 120.149 118.700 0.033 0.000 2.547 46 N HA 0.185 4.925 4.740 -0.000 0.000 0.285 46 N C -0.042 175.499 175.510 0.052 0.000 1.600 46 N CA -0.244 52.825 53.050 0.032 0.000 0.872 46 N CB -0.247 38.255 38.487 0.025 0.000 1.412 46 N HN 0.196 nan 8.380 nan 0.000 0.489 47 N N -0.479 118.267 118.700 0.075 0.000 2.776 47 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 47 N C -0.629 175.003 175.510 0.203 0.000 1.112 47 N CA 0.802 53.934 53.050 0.136 0.000 0.733 47 N CB -1.323 37.206 38.487 0.071 0.000 1.097 47 N HN 0.492 nan 8.380 nan 0.000 0.558 48 A N -0.420 122.473 122.820 0.122 0.000 2.531 48 A HA 0.310 4.629 4.320 -0.000 0.000 0.236 48 A C 0.732 178.348 177.584 0.054 0.000 1.062 48 A CA 0.270 52.353 52.037 0.078 0.000 0.760 48 A CB 0.443 19.462 19.000 0.032 0.000 0.995 48 A HN 0.366 nan 8.150 nan 0.000 0.501 49 V N 5.442 125.333 119.914 -0.039 0.000 2.287 49 V HA 0.024 4.144 4.120 -0.000 0.000 0.246 49 V C 1.428 177.363 176.094 -0.264 0.000 1.165 49 V CA 0.677 62.814 62.300 -0.272 0.000 1.088 49 V CB -0.867 30.788 31.823 -0.281 0.000 1.242 49 V HN 0.821 nan 8.190 nan 0.000 0.497 50 I N 1.080 121.502 120.570 -0.246 0.000 2.830 50 I HA 0.378 4.547 4.170 -0.000 0.000 0.263 50 I C 0.929 176.842 176.117 -0.339 0.000 1.230 50 I CA 0.893 62.084 61.300 -0.182 0.000 1.480 50 I CB -0.001 37.965 38.000 -0.055 0.000 1.095 50 I HN 0.551 nan 8.210 nan 0.000 0.455 51 G N -0.377 108.001 108.800 -0.704 0.000 2.667 51 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 51 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 51 G C -1.467 172.632 174.900 -1.334 0.000 1.467 51 G CA -0.194 44.118 45.100 -1.313 0.000 0.852 51 G HN 0.020 nan 8.290 nan 0.000 0.521 52 T N -0.660 113.347 114.554 -0.911 0.000 2.982 52 T HA 0.711 5.061 4.350 -0.000 0.000 0.321 52 T C -1.271 173.350 174.700 -0.130 0.000 1.229 52 T CA -0.391 61.447 62.100 -0.437 0.000 1.044 52 T CB 1.916 70.619 68.868 -0.275 0.000 1.184 52 T HN 0.840 nan 8.240 nan 0.000 0.477 53 Q N 2.420 122.259 119.800 0.066 0.000 2.472 53 Q HA 0.648 4.988 4.340 -0.000 0.000 0.281 53 Q C -1.941 174.050 176.000 -0.014 0.000 0.997 53 Q CA -0.776 55.081 55.803 0.090 0.000 0.828 53 Q CB 2.248 31.135 28.738 0.249 0.000 1.443 53 Q HN 0.549 nan 8.270 nan 0.000 0.390 54 V N 4.185 124.051 119.914 -0.080 0.000 2.394 54 V HA 0.510 4.629 4.120 -0.000 0.000 0.282 54 V C -0.288 175.635 176.094 -0.284 0.000 1.031 54 V CA -0.317 61.875 62.300 -0.179 0.000 0.881 54 V CB 1.014 32.772 31.823 -0.107 0.000 0.982 54 V HN 0.642 nan 8.190 nan 0.000 0.451 55 L N 3.760 124.626 121.223 -0.596 0.000 2.309 55 L HA 0.625 4.964 4.340 -0.000 0.000 0.261 55 L C -0.136 176.409 176.870 -0.540 0.000 1.021 55 L CA -0.722 53.755 54.840 -0.605 0.000 0.823 55 L CB 2.158 43.740 42.059 -0.796 0.000 1.366 55 L HN 0.522 nan 8.230 nan 0.000 0.423 56 N N -0.170 118.403 118.700 -0.211 0.000 2.421 56 N HA 0.106 4.845 4.740 -0.000 0.000 0.285 56 N C 0.624 176.228 175.510 0.156 0.000 1.027 56 N CA -0.061 52.976 53.050 -0.022 0.000 0.918 56 N CB 1.995 40.471 38.487 -0.017 0.000 1.152 56 N HN 0.698 nan 8.380 nan 0.000 0.485 57 S N 1.920 117.772 115.700 0.254 0.000 2.515 57 S HA 0.112 4.582 4.470 -0.000 0.000 0.231 57 S C 1.125 175.757 174.600 0.053 0.000 0.987 57 S CA 0.549 58.858 58.200 0.183 0.000 0.936 57 S CB -0.609 62.571 63.200 -0.033 0.000 0.766 57 S HN 1.003 nan 8.310 nan 0.000 0.528 58 G N 0.656 109.478 108.800 0.037 0.000 2.750 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.228 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.228 58 G C 0.573 175.469 174.900 -0.007 0.000 1.367 58 G CA -0.178 44.929 45.100 0.012 0.000 0.871 58 G HN 0.456 nan 8.290 nan 0.000 0.560 59 S N -0.186 115.509 115.700 -0.008 0.000 2.399 59 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 59 S C 2.671 177.259 174.600 -0.019 0.000 1.022 59 S CA 2.429 60.622 58.200 -0.012 0.000 0.983 59 S CB -0.294 62.901 63.200 -0.009 0.000 0.803 59 S HN 1.810 nan 8.310 nan 0.000 0.480 60 S N 0.004 115.691 115.700 -0.022 0.000 2.503 60 S HA 0.343 4.813 4.470 -0.000 0.000 0.217 60 S C 1.626 176.197 174.600 -0.048 0.000 0.999 60 S CA 0.788 58.971 58.200 -0.029 0.000 0.914 60 S CB -0.078 63.107 63.200 -0.025 0.000 0.782 60 S HN 0.723 nan 8.310 nan 0.000 0.520 61 G N 1.601 110.364 108.800 -0.062 0.000 2.175 61 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 61 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 61 G C -0.013 174.809 174.900 -0.131 0.000 0.979 61 G CA 0.632 45.663 45.100 -0.115 0.000 0.663 61 G HN 0.765 nan 8.290 nan 0.000 0.533 62 K N 0.446 120.798 120.400 -0.080 0.000 2.349 62 K HA 0.505 4.825 4.320 -0.000 0.000 0.288 62 K C -0.275 176.284 176.600 -0.069 0.000 1.058 62 K CA -0.378 55.867 56.287 -0.070 0.000 0.953 62 K CB 0.700 33.173 32.500 -0.045 0.000 0.997 62 K HN 0.049 nan 8.250 nan 0.000 0.477 63 V N 4.783 124.650 119.914 -0.078 0.000 2.588 63 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 63 V C -0.711 175.394 176.094 0.019 0.000 1.042 63 V CA -0.818 61.453 62.300 -0.048 0.000 0.877 63 V CB 1.567 33.258 31.823 -0.220 0.000 0.996 63 V HN 0.831 nan 8.190 nan 0.000 0.425 64 Q N 2.982 122.798 119.800 0.026 0.000 2.356 64 Q HA 0.757 5.096 4.340 -0.000 0.000 0.270 64 Q C -1.949 174.084 176.000 0.055 0.000 1.058 64 Q CA -0.513 55.290 55.803 0.000 0.000 0.802 64 Q CB 2.555 31.272 28.738 -0.036 0.000 1.303 64 Q HN 0.570 nan 8.270 nan 0.000 0.444 65 V N 3.627 123.585 119.914 0.072 0.000 2.459 65 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 65 V C -0.563 175.566 176.094 0.058 0.000 1.029 65 V CA -0.538 61.824 62.300 0.104 0.000 0.874 65 V CB 1.682 33.626 31.823 0.203 0.000 0.985 65 V HN 0.816 nan 8.190 nan 0.000 0.438 66 Q N 2.632 122.460 119.800 0.047 0.000 2.394 66 Q HA 0.783 5.122 4.340 -0.000 0.000 0.273 66 Q C -1.662 174.365 176.000 0.045 0.000 1.089 66 Q CA -0.741 55.083 55.803 0.036 0.000 0.812 66 Q CB 3.145 31.892 28.738 0.014 0.000 1.353 66 Q HN 0.545 nan 8.270 nan 0.000 0.438 67 V N 1.302 121.245 119.914 0.048 0.000 2.709 67 V HA 0.648 4.768 4.120 -0.000 0.000 0.308 67 V C -0.672 175.443 176.094 0.034 0.000 1.062 67 V CA -0.567 61.764 62.300 0.052 0.000 0.901 67 V CB 1.926 33.791 31.823 0.070 0.000 1.003 67 V HN 0.927 nan 8.190 nan 0.000 0.425 68 S N 2.941 118.658 115.700 0.030 0.000 2.595 68 S HA 0.894 5.364 4.470 -0.000 0.000 0.281 68 S C -1.306 173.305 174.600 0.019 0.000 1.117 68 S CA -0.799 57.412 58.200 0.019 0.000 0.873 68 S CB 2.210 65.418 63.200 0.014 0.000 1.108 68 S HN 0.496 nan 8.310 nan 0.000 0.477 69 V N 2.809 122.730 119.914 0.012 0.000 2.482 69 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 69 V C -0.451 175.647 176.094 0.007 0.000 1.026 69 V CA -0.402 61.905 62.300 0.011 0.000 0.856 69 V CB 0.629 32.455 31.823 0.005 0.000 1.001 69 V HN 1.243 nan 8.190 nan 0.000 0.424 70 N N 2.978 121.683 118.700 0.009 0.000 2.708 70 N HA -0.189 4.550 4.740 -0.000 0.000 0.251 70 N C 0.898 176.411 175.510 0.006 0.000 1.017 70 N CA 1.657 54.711 53.050 0.007 0.000 0.742 70 N CB -1.430 37.060 38.487 0.005 0.000 0.943 70 N HN 1.774 nan 8.380 nan 0.000 0.539 71 G N -2.115 106.689 108.800 0.006 0.000 2.199 71 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.254 71 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.254 71 G C 0.038 174.941 174.900 0.004 0.000 0.982 71 G CA 0.324 45.427 45.100 0.005 0.000 0.632 71 G HN 0.739 nan 8.290 nan 0.000 0.529 72 R N 1.095 121.598 120.500 0.004 0.000 2.265 72 R HA 0.448 4.787 4.340 -0.000 0.000 0.319 72 R C -2.631 173.673 176.300 0.005 0.000 1.006 72 R CA -1.823 54.279 56.100 0.003 0.000 0.880 72 R CB 1.194 31.494 30.300 0.001 0.000 1.077 72 R HN 0.086 nan 8.270 nan 0.000 0.454 73 P HA 0.029 nan 4.420 nan 0.000 0.268 73 P C -0.704 176.602 177.300 0.010 0.000 1.204 73 P CA 0.205 63.312 63.100 0.011 0.000 0.768 73 P CB 0.911 32.618 31.700 0.011 0.000 0.842 74 S N 1.491 117.199 115.700 0.014 0.000 2.601 74 S HA 0.164 4.634 4.470 -0.000 0.000 0.271 74 S C -0.026 174.593 174.600 0.032 0.000 1.305 74 S CA -0.355 57.849 58.200 0.006 0.000 1.022 74 S CB 0.287 63.488 63.200 0.002 0.000 0.940 74 S HN 0.466 nan 8.310 nan 0.000 0.525 75 D N 1.036 121.457 120.400 0.036 0.000 2.350 75 D HA 0.345 4.985 4.640 -0.000 0.000 0.249 75 D C -0.769 175.657 176.300 0.210 0.000 1.119 75 D CA -0.011 54.060 54.000 0.119 0.000 0.886 75 D CB 0.363 41.263 40.800 0.168 0.000 1.195 75 D HN 0.272 nan 8.370 nan 0.000 0.437 76 L N 2.889 124.225 121.223 0.189 0.000 2.330 76 L HA 0.672 5.011 4.340 -0.000 0.000 0.271 76 L C -0.667 176.297 176.870 0.156 0.000 1.013 76 L CA -1.199 53.753 54.840 0.186 0.000 0.816 76 L CB 1.896 44.017 42.059 0.103 0.000 1.287 76 L HN 0.176 nan 8.230 nan 0.000 0.435 77 V N 0.572 120.573 119.914 0.144 0.000 2.841 77 V HA 0.729 4.849 4.120 -0.000 0.000 0.310 77 V C -0.442 175.710 176.094 0.096 0.000 1.090 77 V CA -0.471 61.852 62.300 0.038 0.000 0.930 77 V CB 2.001 33.759 31.823 -0.108 0.000 1.014 77 V HN 0.952 nan 8.190 nan 0.000 0.425 78 S N 1.874 117.629 115.700 0.092 0.000 2.596 78 S HA 1.019 5.488 4.470 -0.000 0.000 0.270 78 S C -0.764 173.950 174.600 0.191 0.000 1.155 78 S CA -0.188 58.131 58.200 0.198 0.000 0.827 78 S CB 2.336 65.688 63.200 0.253 0.000 1.130 78 S HN 2.124 nan 8.310 nan 0.000 0.467 79 A N 0.440 123.428 122.820 0.281 0.000 2.586 79 A HA 0.775 5.095 4.320 -0.000 0.000 0.291 79 A C -1.727 176.001 177.584 0.240 0.000 1.062 79 A CA -0.685 51.489 52.037 0.228 0.000 0.666 79 A CB 1.446 20.511 19.000 0.108 0.000 1.281 79 A HN 0.974 nan 8.150 nan 0.000 0.421 80 Q N 0.361 120.273 119.800 0.188 0.000 2.337 80 Q HA 0.689 5.028 4.340 -0.000 0.000 0.266 80 Q C -1.920 174.114 176.000 0.056 0.000 1.023 80 Q CA -0.661 55.200 55.803 0.097 0.000 0.829 80 Q CB 2.163 30.996 28.738 0.158 0.000 1.306 80 Q HN 1.234 nan 8.270 nan 0.000 0.449 81 V N 5.611 125.542 119.914 0.027 0.000 2.709 81 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 81 V C -1.352 174.756 176.094 0.023 0.000 1.062 81 V CA -0.620 61.694 62.300 0.023 0.000 0.901 81 V CB 1.870 33.692 31.823 -0.002 0.000 1.003 81 V HN 0.813 nan 8.190 nan 0.000 0.425 82 I N 7.081 127.650 120.570 -0.001 0.000 2.436 82 I HA 0.466 4.636 4.170 -0.000 0.000 0.289 82 I C -0.706 175.411 176.117 -0.001 0.000 1.010 82 I CA -0.555 60.725 61.300 -0.034 0.000 1.098 82 I CB 1.775 39.746 38.000 -0.048 0.000 1.266 82 I HN 0.363 nan 8.210 nan 0.000 0.434 83 L N 4.841 126.072 121.223 0.013 0.000 2.317 83 L HA 0.349 4.688 4.340 -0.000 0.000 0.281 83 L C 1.079 177.947 176.870 -0.003 0.000 1.024 83 L CA -0.509 54.344 54.840 0.022 0.000 0.810 83 L CB 1.658 43.760 42.059 0.071 0.000 1.240 83 L HN 0.741 nan 8.230 nan 0.000 0.427 84 T N 2.147 116.700 114.554 -0.001 0.000 3.935 84 T HA -0.270 4.080 4.350 -0.000 0.000 0.346 84 T C 0.987 175.681 174.700 -0.010 0.000 0.758 84 T CA 1.309 63.406 62.100 -0.005 0.000 1.874 84 T CB -1.149 67.717 68.868 -0.002 0.000 1.875 84 T HN 0.908 nan 8.240 nan 0.000 0.802 85 N N -0.569 118.124 118.700 -0.012 0.000 2.753 85 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 85 N C 0.467 175.965 175.510 -0.020 0.000 1.097 85 N CA 2.144 55.188 53.050 -0.010 0.000 0.786 85 N CB -0.481 38.006 38.487 -0.000 0.000 1.137 85 N HN 0.787 nan 8.380 nan 0.000 0.566 86 E N -1.776 118.398 120.200 -0.043 0.000 2.614 86 E HA 0.198 4.548 4.350 -0.000 0.000 0.201 86 E C -0.326 176.190 176.600 -0.140 0.000 0.889 86 E CA -0.164 56.201 56.400 -0.059 0.000 1.564 86 E CB 0.129 29.807 29.700 -0.036 0.000 1.623 86 E HN 0.257 nan 8.360 nan 0.000 0.898 87 L N 2.603 123.725 121.223 -0.168 0.000 2.287 87 L HA 0.425 4.764 4.340 -0.000 0.000 0.287 87 L C -1.159 175.443 176.870 -0.446 0.000 1.022 87 L CA -0.289 54.378 54.840 -0.289 0.000 0.814 87 L CB 0.897 42.867 42.059 -0.149 0.000 1.217 87 L HN -0.179 nan 8.230 nan 0.000 0.420 88 N N 4.487 122.666 118.700 -0.868 0.000 2.362 88 N HA 0.660 5.399 4.740 -0.000 0.000 0.298 88 N C -1.648 173.131 175.510 -1.218 0.000 1.048 88 N CA -0.104 52.271 53.050 -1.125 0.000 0.858 88 N CB 1.334 38.523 38.487 -2.163 0.000 1.218 88 N HN 0.319 nan 8.380 nan 0.000 0.488 89 F N 0.737 120.348 119.950 -0.565 0.000 2.539 89 F HA 0.667 5.194 4.527 0.000 0.000 0.318 89 F C -0.067 175.547 175.800 -0.309 0.000 1.135 89 F CA -1.067 56.727 58.000 -0.343 0.000 0.915 89 F CB 1.683 40.569 39.000 -0.189 0.000 1.176 89 F HN 0.382 nan 8.300 nan 0.000 0.440 90 A N 5.018 127.757 122.820 -0.135 0.000 2.288 90 A HA 0.884 5.204 4.320 -0.000 0.000 0.320 90 A C -1.123 176.309 177.584 -0.255 0.000 1.217 90 A CA -0.554 51.195 52.037 -0.480 0.000 0.840 90 A CB 0.599 18.865 19.000 -1.223 0.000 1.179 90 A HN 0.796 nan 8.150 nan 0.000 0.504 91 L N 2.836 124.017 121.223 -0.069 0.000 2.362 91 L HA 0.706 5.045 4.340 -0.000 0.000 0.275 91 L C -0.942 176.074 176.870 0.243 0.000 0.998 91 L CA -0.925 53.980 54.840 0.108 0.000 0.820 91 L CB 2.063 44.172 42.059 0.082 0.000 1.270 91 L HN 0.406 nan 8.230 nan 0.000 0.415 92 V N 1.288 121.347 119.914 0.243 0.000 2.638 92 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 92 V C 0.222 176.442 176.094 0.210 0.000 1.052 92 V CA -0.483 61.974 62.300 0.262 0.000 0.885 92 V CB 1.877 33.880 31.823 0.300 0.000 0.999 92 V HN 0.878 nan 8.190 nan 0.000 0.424 93 G N 2.184 111.105 108.800 0.201 0.000 2.511 93 G HA2 0.832 4.792 3.960 -0.000 0.000 0.318 93 G HA3 0.832 4.792 3.960 -0.000 0.000 0.318 93 G C -0.629 174.432 174.900 0.268 0.000 1.210 93 G CA -0.322 44.912 45.100 0.222 0.000 0.969 93 G HN 1.070 nan 8.290 nan 0.000 0.484 94 S N -0.816 115.020 115.700 0.226 0.000 2.537 94 S HA 0.653 5.122 4.470 -0.000 0.000 0.270 94 S C -1.495 173.038 174.600 -0.112 0.000 1.142 94 S CA -0.873 57.405 58.200 0.131 0.000 0.870 94 S CB 2.517 65.773 63.200 0.094 0.000 1.112 94 S HN 0.685 nan 8.310 nan 0.000 0.466 95 E N 0.833 120.830 120.200 -0.337 0.000 2.218 95 E HA 0.467 4.817 4.350 -0.000 0.000 0.263 95 E C -0.607 175.844 176.600 -0.248 0.000 0.879 95 E CA -0.560 55.516 56.400 -0.540 0.000 0.762 95 E CB 1.442 30.373 29.700 -1.282 0.000 1.166 95 E HN 0.698 nan 8.360 nan 0.000 0.415 96 D N 2.491 122.794 120.400 -0.163 0.000 2.369 96 D HA 0.245 4.885 4.640 -0.000 0.000 0.211 96 D C 0.704 176.960 176.300 -0.074 0.000 1.077 96 D CA 0.291 54.240 54.000 -0.085 0.000 0.842 96 D CB 0.563 41.334 40.800 -0.048 0.000 0.947 96 D HN 0.407 nan 8.370 nan 0.000 0.509 97 G N -0.379 108.362 108.800 -0.099 0.000 3.111 97 G HA2 0.359 4.319 3.960 -0.000 0.000 0.158 97 G HA3 0.359 4.319 3.960 -0.000 0.000 0.158 97 G C 0.372 175.234 174.900 -0.063 0.000 1.161 97 G CA 0.121 45.183 45.100 -0.064 0.000 1.025 97 G HN 0.144 nan 8.290 nan 0.000 0.619 98 T N -1.884 112.644 114.554 -0.044 0.000 2.975 98 T HA 0.148 4.498 4.350 -0.000 0.000 0.261 98 T C 1.088 175.781 174.700 -0.012 0.000 0.984 98 T CA 1.193 63.280 62.100 -0.021 0.000 0.911 98 T CB 0.463 69.326 68.868 -0.009 0.000 1.127 98 T HN 0.403 nan 8.240 nan 0.000 0.514 99 D N 1.534 121.920 120.400 -0.023 0.000 2.349 99 D HA -0.000 4.639 4.640 -0.000 0.000 0.215 99 D C 0.330 176.641 176.300 0.019 0.000 1.016 99 D CA -0.057 53.942 54.000 -0.002 0.000 0.870 99 D CB -0.729 40.068 40.800 -0.005 0.000 0.917 99 D HN 0.208 nan 8.370 nan 0.000 0.524 100 N N 1.493 120.192 118.700 -0.001 0.000 2.721 100 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 100 N C 0.104 175.726 175.510 0.188 0.000 1.072 100 N CA 1.219 54.333 53.050 0.108 0.000 0.710 100 N CB -1.483 37.137 38.487 0.222 0.000 0.993 100 N HN 0.619 nan 8.380 nan 0.000 0.547 101 D N -1.437 119.001 120.400 0.063 0.000 2.317 101 D HA -0.121 4.519 4.640 -0.000 0.000 0.211 101 D C 0.717 177.121 176.300 0.174 0.000 0.966 101 D CA 0.306 54.366 54.000 0.099 0.000 0.876 101 D CB -0.407 40.417 40.800 0.040 0.000 0.927 101 D HN 0.519 nan 8.370 nan 0.000 0.519 102 Y N 0.292 120.605 120.300 0.021 0.000 4.324 102 Y HA -0.294 4.254 4.550 -0.003 0.000 0.224 102 Y C 0.644 176.566 175.900 0.036 0.000 1.113 102 Y CA 0.857 58.975 58.100 0.029 0.000 1.887 102 Y CB -2.393 36.083 38.460 0.028 0.000 1.602 102 Y HN 0.363 nan 8.280 nan 0.000 0.654 103 N N -1.884 116.860 118.700 0.074 0.000 2.204 103 N HA 0.057 4.796 4.740 -0.000 0.000 0.219 103 N C 0.650 176.195 175.510 0.057 0.000 1.151 103 N CA 0.548 53.641 53.050 0.071 0.000 0.867 103 N CB 0.187 38.702 38.487 0.047 0.000 1.043 103 N HN 0.228 nan 8.380 nan 0.000 0.516 104 D N 1.060 121.475 120.400 0.025 0.000 2.117 104 D HA 0.006 4.646 4.640 -0.000 0.000 0.198 104 D C 0.215 176.552 176.300 0.061 0.000 0.982 104 D CA 1.162 55.174 54.000 0.020 0.000 0.828 104 D CB 0.120 40.906 40.800 -0.023 0.000 0.967 104 D HN 0.475 nan 8.370 nan 0.000 0.464 105 A N 0.516 123.385 122.820 0.082 0.000 2.356 105 A HA 0.550 4.870 4.320 -0.000 0.000 0.310 105 A C -0.743 176.942 177.584 0.167 0.000 1.075 105 A CA -0.532 51.583 52.037 0.130 0.000 0.746 105 A CB 1.959 21.034 19.000 0.123 0.000 1.221 105 A HN -0.074 nan 8.150 nan 0.000 0.443 106 V N 2.848 122.900 119.914 0.230 0.000 2.459 106 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 106 V C -0.455 175.855 176.094 0.360 0.000 1.029 106 V CA -0.442 62.016 62.300 0.264 0.000 0.874 106 V CB 1.626 33.577 31.823 0.214 0.000 0.985 106 V HN 0.679 nan 8.190 nan 0.000 0.438 107 V N 5.281 125.378 119.914 0.305 0.000 2.588 107 V HA 0.570 4.690 4.120 -0.000 0.000 0.304 107 V C -0.499 175.772 176.094 0.294 0.000 1.042 107 V CA -0.624 61.860 62.300 0.307 0.000 0.877 107 V CB 2.158 34.146 31.823 0.274 0.000 0.996 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 6.002 126.106 119.914 0.316 0.000 2.487 108 V HA 0.547 4.666 4.120 -0.000 0.000 0.298 108 V C -0.362 175.883 176.094 0.252 0.000 1.028 108 V CA -0.413 62.055 62.300 0.281 0.000 0.860 108 V CB 1.880 33.914 31.823 0.353 0.000 0.991 108 V HN 0.698 nan 8.190 nan 0.000 0.427 109 I N 6.148 126.834 120.570 0.192 0.000 2.404 109 I HA 0.501 4.671 4.170 -0.000 0.000 0.293 109 I C -0.419 175.819 176.117 0.202 0.000 0.992 109 I CA -0.326 61.113 61.300 0.232 0.000 1.149 109 I CB 1.695 39.767 38.000 0.121 0.000 1.315 109 I HN 0.780 nan 8.210 nan 0.000 0.446 110 N N 6.593 125.431 118.700 0.229 0.000 2.225 110 N HA 0.541 5.281 4.740 -0.000 0.000 0.298 110 N C -1.692 173.939 175.510 0.202 0.000 1.076 110 N CA -0.680 52.352 53.050 -0.030 0.000 0.792 110 N CB 2.370 40.739 38.487 -0.197 0.000 1.498 110 N HN 0.730 nan 8.380 nan 0.000 0.474 111 W N -0.005 121.181 121.300 -0.190 0.000 3.066 111 W HA 0.650 5.310 4.660 -0.001 0.000 0.330 111 W C -3.146 173.286 176.519 -0.146 0.000 1.253 111 W CA -1.519 55.770 57.345 -0.094 0.000 1.187 111 W CB 0.385 29.838 29.460 -0.012 0.000 1.434 111 W HN 0.304 nan 8.180 nan 0.000 0.572 112 P HA 0.335 nan 4.420 nan 0.000 0.276 112 P C -0.603 176.752 177.300 0.091 0.000 1.261 112 P CA -0.079 63.143 63.100 0.203 0.000 0.800 112 P CB 1.681 33.468 31.700 0.145 0.000 1.066 113 L N -0.562 120.722 121.223 0.102 0.000 2.376 113 L HA 0.748 5.088 4.340 -0.000 0.000 0.267 113 L C 1.082 177.974 176.870 0.036 0.000 1.035 113 L CA -0.400 54.474 54.840 0.056 0.000 0.800 113 L CB 0.623 42.716 42.059 0.056 0.000 1.290 113 L HN 0.768 nan 8.230 nan 0.000 0.462 114 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 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925