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 2jdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 2.956 117.488 114.554 -0.036 0.000 2.946 2 T HA 0.387 4.559 4.350 -0.295 0.000 0.312 2 T C -0.123 174.533 174.700 -0.075 0.000 1.066 2 T CA 0.482 62.550 62.100 -0.053 0.000 1.138 2 T CB 0.067 68.897 68.868 -0.064 0.000 1.014 2 T HN 0.534 nan 8.240 nan 0.000 0.544 3 Q N 0.465 120.215 119.800 -0.084 0.000 2.421 3 Q HA 0.526 4.689 4.340 -0.295 0.000 0.280 3 Q C 0.811 176.711 176.000 -0.168 0.000 1.085 3 Q CA -0.402 55.337 55.803 -0.107 0.000 0.807 3 Q CB 2.082 30.799 28.738 -0.034 0.000 1.405 3 Q HN 0.995 nan 8.270 nan 0.000 0.419 4 G N 0.113 108.741 108.800 -0.287 0.000 2.136 4 G HA2 -0.219 3.564 3.960 -0.295 0.000 0.242 4 G HA3 -0.219 3.564 3.960 -0.295 0.000 0.242 4 G C -0.302 174.232 174.900 -0.611 0.000 0.989 4 G CA 0.279 45.183 45.100 -0.327 0.000 0.682 4 G HN 0.317 nan 8.290 nan 0.000 0.522 5 V N 0.448 119.853 119.914 -0.848 0.000 2.448 5 V HA 0.823 4.766 4.120 -0.295 0.000 0.295 5 V C -0.434 175.163 176.094 -0.828 0.000 1.025 5 V CA -0.732 61.201 62.300 -0.612 0.000 0.859 5 V CB 1.330 32.983 31.823 -0.284 0.000 0.988 5 V HN 0.253 nan 8.190 nan 0.000 0.431 6 F N 1.076 121.007 119.950 -0.031 0.000 2.565 6 F HA 0.556 4.906 4.527 -0.295 0.000 0.313 6 F C 0.414 176.158 175.800 -0.092 0.000 1.091 6 F CA -0.741 57.239 58.000 -0.033 0.000 0.915 6 F CB 2.210 41.199 39.000 -0.018 0.000 1.208 6 F HN 0.249 nan 8.300 nan 0.000 0.453 7 T N 4.461 119.083 114.554 0.113 0.000 2.738 7 T HA 0.539 4.712 4.350 -0.295 0.000 0.298 7 T C -0.222 174.441 174.700 -0.061 0.000 0.962 7 T CA -0.362 61.738 62.100 -0.001 0.000 0.972 7 T CB 0.211 69.087 68.868 0.013 0.000 0.928 7 T HN 0.157 nan 8.240 nan 0.000 0.474 8 L N 5.698 126.766 121.223 -0.259 0.000 2.439 8 L HA 0.474 4.637 4.340 -0.295 0.000 0.259 8 L C -1.718 174.984 176.870 -0.280 0.000 1.129 8 L CA -2.166 52.369 54.840 -0.509 0.000 0.803 8 L CB -0.089 41.386 42.059 -0.974 0.000 1.161 8 L HN 0.371 nan 8.230 nan 0.000 0.462 9 P HA 0.087 nan 4.420 nan 0.000 0.267 9 P C -0.966 176.254 177.300 -0.133 0.000 1.200 9 P CA -0.395 62.641 63.100 -0.106 0.000 0.772 9 P CB 0.417 32.103 31.700 -0.024 0.000 0.855 10 A N 3.083 125.861 122.820 -0.070 0.000 2.466 10 A HA 0.092 4.235 4.320 -0.295 0.000 0.238 10 A C 0.887 178.446 177.584 -0.041 0.000 1.074 10 A CA -0.123 51.881 52.037 -0.055 0.000 0.774 10 A CB -0.719 18.263 19.000 -0.030 0.000 1.015 10 A HN 0.722 nan 8.150 nan 0.000 0.498 11 N N -0.268 118.415 118.700 -0.027 0.000 2.740 11 N HA -0.131 4.432 4.740 -0.295 0.000 0.248 11 N C -0.530 174.977 175.510 -0.004 0.000 1.062 11 N CA 1.653 54.698 53.050 -0.009 0.000 0.704 11 N CB -1.586 36.898 38.487 -0.005 0.000 0.968 11 N HN 0.697 nan 8.380 nan 0.000 0.547 12 T N 0.667 115.215 114.554 -0.011 0.000 2.812 12 T HA 0.367 4.540 4.350 -0.295 0.000 0.282 12 T C 0.646 175.387 174.700 0.069 0.000 0.990 12 T CA -0.671 61.430 62.100 0.002 0.000 0.960 12 T CB 1.856 70.678 68.868 -0.076 0.000 0.948 12 T HN 0.054 nan 8.240 nan 0.000 0.438 13 R N 2.155 122.696 120.500 0.068 0.000 2.543 13 R HA 0.531 4.694 4.340 -0.295 0.000 0.277 13 R C -0.451 175.955 176.300 0.176 0.000 1.074 13 R CA -0.183 55.950 56.100 0.057 0.000 1.076 13 R CB 0.283 30.583 30.300 0.000 0.000 0.993 13 R HN 0.641 nan 8.270 nan 0.000 0.459 14 F N -1.574 118.377 119.950 0.002 0.000 2.626 14 F HA 0.707 5.244 4.527 0.018 0.000 0.311 14 F C -0.132 175.709 175.800 0.068 0.000 1.088 14 F CA -1.449 56.589 58.000 0.064 0.000 0.949 14 F CB 1.063 40.075 39.000 0.019 0.000 1.322 14 F HN 0.476 nan 8.300 nan 0.000 0.461 15 G N 0.558 109.498 108.800 0.233 0.000 2.389 15 G HA2 0.573 4.356 3.960 -0.295 0.000 0.317 15 G HA3 0.573 4.356 3.960 -0.295 0.000 0.317 15 G C -1.859 173.201 174.900 0.266 0.000 1.137 15 G CA -1.025 44.143 45.100 0.113 0.000 0.870 15 G HN 1.049 nan 8.290 nan 0.000 0.496 16 V N 1.055 121.077 119.914 0.179 0.000 2.686 16 V HA 0.822 4.765 4.120 -0.295 0.000 0.306 16 V C -0.682 175.485 176.094 0.121 0.000 1.065 16 V CA -0.376 62.083 62.300 0.265 0.000 0.894 16 V CB 2.252 34.315 31.823 0.401 0.000 1.004 16 V HN 0.853 nan 8.190 nan 0.000 0.424 17 T N 5.911 120.499 114.554 0.057 0.000 2.921 17 T HA 0.807 4.979 4.350 -0.295 0.000 0.297 17 T C -0.587 173.947 174.700 -0.276 0.000 1.013 17 T CA -0.044 61.923 62.100 -0.222 0.000 0.990 17 T CB 1.582 70.313 68.868 -0.228 0.000 1.023 17 T HN 1.178 nan 8.240 nan 0.000 0.447 18 A N 2.927 125.455 122.820 -0.486 0.000 2.342 18 A HA 0.910 5.053 4.320 -0.295 0.000 0.323 18 A C -1.243 176.044 177.584 -0.495 0.000 1.125 18 A CA -0.653 51.229 52.037 -0.258 0.000 0.785 18 A CB 0.640 19.663 19.000 0.039 0.000 1.221 18 A HN 0.699 nan 8.150 nan 0.000 0.463 19 F N 0.890 120.855 119.950 0.026 0.000 2.522 19 F HA 0.715 5.068 4.527 -0.289 0.000 0.324 19 F C 0.612 176.432 175.800 0.032 0.000 1.077 19 F CA -0.423 57.586 58.000 0.015 0.000 0.944 19 F CB 2.411 41.422 39.000 0.019 0.000 1.175 19 F HN 0.701 nan 8.300 nan 0.000 0.468 20 A N 1.907 124.851 122.820 0.206 0.000 2.350 20 A HA 0.727 4.870 4.320 -0.295 0.000 0.324 20 A C -0.820 176.830 177.584 0.109 0.000 1.118 20 A CA -0.659 51.458 52.037 0.132 0.000 0.783 20 A CB 0.864 19.916 19.000 0.085 0.000 1.236 20 A HN 0.780 nan 8.150 nan 0.000 0.457 21 N N 1.105 119.853 118.700 0.080 0.000 2.716 21 N HA 0.310 4.873 4.740 -0.295 0.000 0.245 21 N C -1.357 174.173 175.510 0.033 0.000 1.495 21 N CA 0.036 53.117 53.050 0.051 0.000 0.759 21 N CB 1.444 39.956 38.487 0.042 0.000 1.261 21 N HN 0.601 nan 8.380 nan 0.000 0.515 22 S N -0.660 115.058 115.700 0.030 0.000 2.565 22 S HA 0.252 4.545 4.470 -0.295 0.000 0.269 22 S C 0.904 175.513 174.600 0.016 0.000 1.153 22 S CA -0.347 57.863 58.200 0.017 0.000 0.835 22 S CB 1.011 64.221 63.200 0.016 0.000 1.122 22 S HN 0.258 nan 8.310 nan 0.000 0.462 23 S N 2.252 117.958 115.700 0.009 0.000 2.481 23 S HA 0.085 4.377 4.470 -0.295 0.000 0.231 23 S C 0.467 175.073 174.600 0.010 0.000 0.996 23 S CA 0.329 58.534 58.200 0.009 0.000 0.942 23 S CB -0.542 62.661 63.200 0.005 0.000 0.768 23 S HN 0.635 nan 8.310 nan 0.000 0.520 24 N N 1.925 120.631 118.700 0.010 0.000 2.487 24 N HA 0.266 4.829 4.740 -0.295 0.000 0.292 24 N C -0.921 174.600 175.510 0.018 0.000 1.108 24 N CA -0.132 52.925 53.050 0.011 0.000 0.956 24 N CB 1.259 39.750 38.487 0.006 0.000 1.176 24 N HN 0.093 nan 8.380 nan 0.000 0.484 25 T N 2.517 117.082 114.554 0.020 0.000 2.867 25 T HA 0.026 4.199 4.350 -0.295 0.000 0.297 25 T C 0.353 175.071 174.700 0.031 0.000 0.989 25 T CA -0.026 62.090 62.100 0.027 0.000 1.159 25 T CB 0.252 69.134 68.868 0.024 0.000 0.928 25 T HN 0.150 nan 8.240 nan 0.000 0.538 26 Q N 2.427 122.253 119.800 0.043 0.000 2.256 26 Q HA 0.405 4.568 4.340 -0.295 0.000 0.257 26 Q C -0.271 175.767 176.000 0.062 0.000 0.936 26 Q CA -0.307 55.528 55.803 0.053 0.000 0.903 26 Q CB 1.772 30.552 28.738 0.069 0.000 1.263 26 Q HN 0.557 nan 8.270 nan 0.000 0.440 27 T N 1.494 116.082 114.554 0.056 0.000 2.786 27 T HA 0.469 4.642 4.350 -0.295 0.000 0.283 27 T C -0.337 174.399 174.700 0.060 0.000 0.992 27 T CA -0.457 61.675 62.100 0.054 0.000 0.954 27 T CB 1.141 70.026 68.868 0.028 0.000 0.934 27 T HN 0.209 nan 8.240 nan 0.000 0.440 28 V N 5.063 125.024 119.914 0.079 0.000 2.384 28 V HA 0.470 4.413 4.120 -0.295 0.000 0.287 28 V C -0.378 175.692 176.094 -0.040 0.000 1.020 28 V CA -0.980 61.370 62.300 0.084 0.000 0.850 28 V CB 1.472 33.428 31.823 0.221 0.000 0.987 28 V HN 0.761 nan 8.190 nan 0.000 0.436 29 N N 3.246 121.925 118.700 -0.036 0.000 2.362 29 N HA 0.620 5.183 4.740 -0.295 0.000 0.298 29 N C -0.957 174.523 175.510 -0.049 0.000 1.048 29 N CA -0.360 52.634 53.050 -0.094 0.000 0.858 29 N CB 2.519 40.974 38.487 -0.054 0.000 1.218 29 N HN 0.363 nan 8.380 nan 0.000 0.488 30 V N 2.705 122.567 119.914 -0.087 0.000 2.409 30 V HA 0.439 4.382 4.120 -0.295 0.000 0.291 30 V C -0.388 175.719 176.094 0.022 0.000 1.020 30 V CA -0.757 61.554 62.300 0.019 0.000 0.848 30 V CB 1.269 33.132 31.823 0.066 0.000 0.990 30 V HN 0.395 nan 8.190 nan 0.000 0.430 31 L N 5.558 126.811 121.223 0.050 0.000 2.325 31 L HA 0.705 4.868 4.340 -0.295 0.000 0.278 31 L C -0.190 176.720 176.870 0.067 0.000 1.023 31 L CA -0.266 54.596 54.840 0.036 0.000 0.811 31 L CB 1.959 44.027 42.059 0.014 0.000 1.249 31 L HN 0.400 nan 8.230 nan 0.000 0.431 32 V N 2.676 122.626 119.914 0.060 0.000 2.531 32 V HA 0.393 4.336 4.120 -0.295 0.000 0.301 32 V C 0.270 176.381 176.094 0.028 0.000 1.034 32 V CA -0.851 61.490 62.300 0.068 0.000 0.865 32 V CB 1.550 33.444 31.823 0.118 0.000 0.995 32 V HN 0.822 nan 8.190 nan 0.000 0.424 33 N N 3.826 122.533 118.700 0.011 0.000 2.716 33 N HA -0.248 4.315 4.740 -0.295 0.000 0.250 33 N C 0.530 176.039 175.510 -0.002 0.000 1.033 33 N CA 1.332 54.381 53.050 -0.001 0.000 0.727 33 N CB -1.163 37.324 38.487 0.000 0.000 0.950 33 N HN 1.040 nan 8.380 nan 0.000 0.541 34 N N -1.773 116.925 118.700 -0.003 0.000 2.782 34 N HA -0.262 4.301 4.740 -0.295 0.000 0.251 34 N C -0.931 174.576 175.510 -0.005 0.000 1.101 34 N CA 1.267 54.313 53.050 -0.006 0.000 0.764 34 N CB -0.688 37.793 38.487 -0.010 0.000 1.122 34 N HN 0.849 nan 8.380 nan 0.000 0.561 35 E N -0.484 119.715 120.200 -0.002 0.000 2.222 35 E HA 0.388 4.561 4.350 -0.295 0.000 0.267 35 E C -0.868 175.727 176.600 -0.007 0.000 0.884 35 E CA -0.785 55.612 56.400 -0.006 0.000 0.764 35 E CB 1.367 31.064 29.700 -0.005 0.000 1.169 35 E HN -0.023 nan 8.360 nan 0.000 0.413 36 T N 2.305 116.848 114.554 -0.018 0.000 2.871 36 T HA 0.232 4.405 4.350 -0.295 0.000 0.296 36 T C 0.648 175.325 174.700 -0.037 0.000 0.998 36 T CA 0.604 62.685 62.100 -0.033 0.000 1.162 36 T CB 0.936 69.778 68.868 -0.045 0.000 0.947 36 T HN 0.667 nan 8.240 nan 0.000 0.536 37 A N 2.163 124.957 122.820 -0.045 0.000 2.312 37 A HA 0.738 4.881 4.320 -0.295 0.000 0.215 37 A C 0.816 178.343 177.584 -0.095 0.000 1.256 37 A CA 0.323 52.332 52.037 -0.047 0.000 0.966 37 A CB 0.580 19.575 19.000 -0.009 0.000 1.053 37 A HN 1.001 nan 8.150 nan 0.000 0.510 38 A N -1.211 121.510 122.820 -0.165 0.000 2.574 38 A HA 0.694 4.836 4.320 -0.295 0.000 0.297 38 A C -0.681 176.588 177.584 -0.525 0.000 1.062 38 A CA 0.088 51.921 52.037 -0.339 0.000 0.686 38 A CB 1.118 19.899 19.000 -0.365 0.000 1.285 38 A HN 0.449 nan 8.150 nan 0.000 0.403 39 T N 1.083 115.257 114.554 -0.633 0.000 2.971 39 T HA 0.711 4.884 4.350 -0.295 0.000 0.304 39 T C -1.905 172.501 174.700 -0.490 0.000 1.038 39 T CA -0.224 61.549 62.100 -0.545 0.000 1.007 39 T CB 0.227 68.964 68.868 -0.218 0.000 1.055 39 T HN 0.587 nan 8.240 nan 0.000 0.451 40 F N 1.874 121.826 119.950 0.003 0.000 2.565 40 F HA 0.779 5.112 4.527 -0.323 0.000 0.313 40 F C 0.315 176.115 175.800 0.001 0.000 1.091 40 F CA -0.912 57.085 58.000 -0.006 0.000 0.915 40 F CB 2.453 41.443 39.000 -0.017 0.000 1.208 40 F HN 0.423 nan 8.300 nan 0.000 0.453 41 S N 0.330 116.140 115.700 0.182 0.000 2.549 41 S HA 0.955 5.248 4.470 -0.295 0.000 0.280 41 S C -0.415 174.233 174.600 0.080 0.000 1.109 41 S CA -0.811 57.452 58.200 0.105 0.000 0.905 41 S CB 2.314 65.553 63.200 0.064 0.000 1.081 41 S HN 1.167 nan 8.310 nan 0.000 0.477 42 G N 1.014 109.852 108.800 0.063 0.000 2.338 42 G HA2 0.455 4.238 3.960 -0.295 0.000 0.295 42 G HA3 0.455 4.238 3.960 -0.295 0.000 0.295 42 G C -2.462 172.462 174.900 0.041 0.000 1.461 42 G CA -0.533 44.593 45.100 0.044 0.000 0.817 42 G HN 0.503 nan 8.290 nan 0.000 0.556 43 Q N 0.096 119.916 119.800 0.033 0.000 2.340 43 Q HA 0.718 4.880 4.340 -0.295 0.000 0.268 43 Q C -1.246 174.772 176.000 0.030 0.000 1.031 43 Q CA -0.637 55.184 55.803 0.031 0.000 0.804 43 Q CB 1.884 30.636 28.738 0.024 0.000 1.286 43 Q HN 0.899 nan 8.270 nan 0.000 0.448 44 S N 1.368 117.089 115.700 0.036 0.000 2.535 44 S HA 0.422 4.715 4.470 -0.295 0.000 0.272 44 S C -0.321 174.301 174.600 0.037 0.000 1.149 44 S CA -0.114 58.108 58.200 0.036 0.000 0.888 44 S CB 1.265 64.493 63.200 0.047 0.000 1.110 44 S HN 0.647 nan 8.310 nan 0.000 0.463 45 T N 0.681 115.252 114.554 0.029 0.000 3.215 45 T HA 0.398 4.571 4.350 -0.295 0.000 0.271 45 T C 0.059 174.774 174.700 0.026 0.000 1.012 45 T CA -0.413 61.703 62.100 0.026 0.000 0.899 45 T CB -0.369 68.509 68.868 0.017 0.000 1.089 45 T HN 0.460 nan 8.240 nan 0.000 0.552 46 N N 2.024 120.745 118.700 0.034 0.000 2.451 46 N HA 0.188 4.750 4.740 -0.295 0.000 0.271 46 N C -0.079 175.463 175.510 0.053 0.000 1.410 46 N CA -0.202 52.868 53.050 0.033 0.000 0.884 46 N CB 0.541 39.044 38.487 0.027 0.000 1.332 46 N HN 0.292 nan 8.380 nan 0.000 0.498 47 N N 0.734 119.479 118.700 0.074 0.000 2.747 47 N HA -0.189 4.374 4.740 -0.295 0.000 0.249 47 N C -0.338 175.299 175.510 0.210 0.000 1.107 47 N CA 0.676 53.808 53.050 0.135 0.000 0.707 47 N CB -1.059 37.467 38.487 0.064 0.000 1.054 47 N HN 0.462 nan 8.380 nan 0.000 0.555 48 A N -0.548 122.350 122.820 0.131 0.000 2.531 48 A HA 0.304 4.447 4.320 -0.295 0.000 0.236 48 A C 0.732 178.357 177.584 0.068 0.000 1.062 48 A CA 0.171 52.261 52.037 0.088 0.000 0.760 48 A CB 0.503 19.527 19.000 0.040 0.000 0.995 48 A HN 0.326 nan 8.150 nan 0.000 0.501 49 V N 5.175 125.069 119.914 -0.035 0.000 2.341 49 V HA -0.005 3.938 4.120 -0.295 0.000 0.248 49 V C 1.461 177.405 176.094 -0.249 0.000 1.107 49 V CA 0.783 62.916 62.300 -0.278 0.000 1.069 49 V CB -0.687 30.958 31.823 -0.297 0.000 1.177 49 V HN 0.798 nan 8.190 nan 0.000 0.492 50 I N 1.513 121.944 120.570 -0.231 0.000 3.001 50 I HA 0.399 4.392 4.170 -0.295 0.000 0.268 50 I C 0.886 176.828 176.117 -0.291 0.000 1.267 50 I CA 0.747 61.953 61.300 -0.156 0.000 1.472 50 I CB -0.094 37.889 38.000 -0.029 0.000 1.089 50 I HN 0.564 nan 8.210 nan 0.000 0.468 51 G N -0.297 108.106 108.800 -0.662 0.000 2.556 51 G HA2 0.455 4.238 3.960 -0.295 0.000 0.294 51 G HA3 0.455 4.238 3.960 -0.295 0.000 0.294 51 G C -1.461 172.693 174.900 -1.243 0.000 1.516 51 G CA -0.198 44.222 45.100 -1.132 0.000 0.824 51 G HN 0.029 nan 8.290 nan 0.000 0.535 52 T N -0.736 113.342 114.554 -0.794 0.000 2.933 52 T HA 0.709 4.882 4.350 -0.295 0.000 0.305 52 T C -1.281 173.323 174.700 -0.159 0.000 1.092 52 T CA -0.366 61.464 62.100 -0.450 0.000 1.008 52 T CB 2.123 70.825 68.868 -0.278 0.000 1.102 52 T HN 0.907 nan 8.240 nan 0.000 0.469 53 Q N 2.085 121.886 119.800 0.002 0.000 2.435 53 Q HA 0.667 4.830 4.340 -0.295 0.000 0.282 53 Q C -2.015 173.958 176.000 -0.045 0.000 1.020 53 Q CA -0.613 55.222 55.803 0.053 0.000 0.820 53 Q CB 2.165 31.030 28.738 0.212 0.000 1.436 53 Q HN 0.534 nan 8.270 nan 0.000 0.395 54 V N 4.167 124.021 119.914 -0.099 0.000 2.398 54 V HA 0.593 4.536 4.120 -0.295 0.000 0.286 54 V C -0.358 175.559 176.094 -0.295 0.000 1.026 54 V CA -0.393 61.791 62.300 -0.194 0.000 0.868 54 V CB 0.964 32.717 31.823 -0.117 0.000 0.982 54 V HN 0.712 nan 8.190 nan 0.000 0.443 55 L N 3.740 124.600 121.223 -0.606 0.000 2.283 55 L HA 0.651 4.814 4.340 -0.295 0.000 0.259 55 L C -0.272 176.277 176.870 -0.535 0.000 1.027 55 L CA -0.756 53.724 54.840 -0.600 0.000 0.828 55 L CB 2.197 43.798 42.059 -0.762 0.000 1.380 55 L HN 0.515 nan 8.230 nan 0.000 0.425 56 N N -0.315 118.266 118.700 -0.197 0.000 2.400 56 N HA 0.135 4.698 4.740 -0.295 0.000 0.288 56 N C 0.553 176.158 175.510 0.159 0.000 1.024 56 N CA -0.102 52.942 53.050 -0.010 0.000 0.894 56 N CB 2.065 40.542 38.487 -0.017 0.000 1.173 56 N HN 0.693 nan 8.380 nan 0.000 0.487 57 S N 1.920 117.758 115.700 0.230 0.000 2.481 57 S HA 0.120 4.413 4.470 -0.295 0.000 0.231 57 S C 1.159 175.786 174.600 0.045 0.000 0.996 57 S CA 0.599 58.890 58.200 0.152 0.000 0.942 57 S CB -0.680 62.467 63.200 -0.088 0.000 0.768 57 S HN 1.038 nan 8.310 nan 0.000 0.520 58 G N 1.211 110.030 108.800 0.031 0.000 2.750 58 G HA2 -0.273 3.510 3.960 -0.295 0.000 0.228 58 G HA3 -0.273 3.510 3.960 -0.295 0.000 0.228 58 G C 0.679 175.575 174.900 -0.008 0.000 1.367 58 G CA 0.366 45.472 45.100 0.010 0.000 0.871 58 G HN 1.167 nan 8.290 nan 0.000 0.560 59 S N -0.933 114.763 115.700 -0.007 0.000 2.419 59 S HA -0.077 4.216 4.470 -0.295 0.000 0.233 59 S C 2.499 177.088 174.600 -0.018 0.000 1.016 59 S CA 2.340 60.533 58.200 -0.011 0.000 0.974 59 S CB -0.394 62.801 63.200 -0.008 0.000 0.786 59 S HN 2.218 nan 8.310 nan 0.000 0.492 60 S N 0.515 116.203 115.700 -0.020 0.000 2.486 60 S HA 0.417 4.710 4.470 -0.295 0.000 0.220 60 S C 1.851 176.425 174.600 -0.042 0.000 1.011 60 S CA 0.683 58.867 58.200 -0.025 0.000 0.921 60 S CB -0.718 62.469 63.200 -0.021 0.000 0.785 60 S HN 1.406 nan 8.310 nan 0.000 0.517 61 G N 1.506 110.270 108.800 -0.059 0.000 2.189 61 G HA2 -0.338 3.445 3.960 -0.295 0.000 0.267 61 G HA3 -0.338 3.445 3.960 -0.295 0.000 0.267 61 G C 0.014 174.840 174.900 -0.122 0.000 0.975 61 G CA 0.606 45.640 45.100 -0.110 0.000 0.644 61 G HN 0.773 nan 8.290 nan 0.000 0.537 62 K N 0.632 120.989 120.400 -0.073 0.000 2.276 62 K HA 0.533 4.676 4.320 -0.295 0.000 0.285 62 K C -0.329 176.236 176.600 -0.059 0.000 1.062 62 K CA -0.451 55.799 56.287 -0.061 0.000 0.918 62 K CB 0.835 33.312 32.500 -0.039 0.000 1.055 62 K HN 0.043 nan 8.250 nan 0.000 0.477 63 V N 4.857 124.731 119.914 -0.067 0.000 2.487 63 V HA 0.278 4.220 4.120 -0.295 0.000 0.298 63 V C -0.605 175.509 176.094 0.034 0.000 1.028 63 V CA -0.794 61.487 62.300 -0.031 0.000 0.860 63 V CB 1.468 33.175 31.823 -0.193 0.000 0.991 63 V HN 0.819 nan 8.190 nan 0.000 0.427 64 Q N 3.203 123.028 119.800 0.042 0.000 2.356 64 Q HA 0.721 4.884 4.340 -0.295 0.000 0.270 64 Q C -1.842 174.203 176.000 0.076 0.000 1.058 64 Q CA -0.507 55.305 55.803 0.015 0.000 0.802 64 Q CB 2.451 31.175 28.738 -0.023 0.000 1.303 64 Q HN 0.571 nan 8.270 nan 0.000 0.444 65 V N 3.914 123.886 119.914 0.097 0.000 2.435 65 V HA 0.400 4.343 4.120 -0.295 0.000 0.290 65 V C -0.537 175.603 176.094 0.076 0.000 1.030 65 V CA -0.478 61.900 62.300 0.130 0.000 0.881 65 V CB 1.625 33.583 31.823 0.226 0.000 0.983 65 V HN 0.825 nan 8.190 nan 0.000 0.445 66 Q N 2.819 122.656 119.800 0.062 0.000 2.375 66 Q HA 0.781 4.943 4.340 -0.295 0.000 0.271 66 Q C -1.578 174.456 176.000 0.057 0.000 1.074 66 Q CA -0.721 55.109 55.803 0.046 0.000 0.808 66 Q CB 3.046 31.796 28.738 0.021 0.000 1.327 66 Q HN 0.552 nan 8.270 nan 0.000 0.441 67 V N 1.389 121.337 119.914 0.057 0.000 2.638 67 V HA 0.656 4.599 4.120 -0.295 0.000 0.306 67 V C -0.687 175.431 176.094 0.040 0.000 1.052 67 V CA -0.579 61.757 62.300 0.060 0.000 0.885 67 V CB 1.882 33.753 31.823 0.080 0.000 0.999 67 V HN 0.932 nan 8.190 nan 0.000 0.424 68 S N 2.896 118.616 115.700 0.033 0.000 2.627 68 S HA 0.879 5.172 4.470 -0.295 0.000 0.283 68 S C -1.251 173.361 174.600 0.021 0.000 1.127 68 S CA -0.850 57.363 58.200 0.021 0.000 0.863 68 S CB 2.209 65.418 63.200 0.015 0.000 1.121 68 S HN 0.460 nan 8.310 nan 0.000 0.479 69 V N 2.699 122.620 119.914 0.013 0.000 2.409 69 V HA 0.473 4.416 4.120 -0.295 0.000 0.290 69 V C -0.452 175.647 176.094 0.008 0.000 1.017 69 V CA -0.818 61.489 62.300 0.011 0.000 0.841 69 V CB 0.763 32.590 31.823 0.006 0.000 1.003 69 V HN 1.035 nan 8.190 nan 0.000 0.426 70 N N 4.173 122.879 118.700 0.010 0.000 2.721 70 N HA -0.229 4.334 4.740 -0.295 0.000 0.249 70 N C 1.202 176.715 175.510 0.005 0.000 1.072 70 N CA 1.434 54.489 53.050 0.007 0.000 0.710 70 N CB -1.000 37.490 38.487 0.005 0.000 0.993 70 N HN 1.530 nan 8.380 nan 0.000 0.547 71 G N -0.496 108.307 108.800 0.006 0.000 2.199 71 G HA2 -0.378 3.405 3.960 -0.295 0.000 0.254 71 G HA3 -0.378 3.405 3.960 -0.295 0.000 0.254 71 G C 0.031 174.933 174.900 0.004 0.000 0.982 71 G CA 0.534 45.637 45.100 0.004 0.000 0.632 71 G HN 0.661 nan 8.290 nan 0.000 0.529 72 R N 1.329 121.831 120.500 0.004 0.000 2.202 72 R HA 0.488 4.651 4.340 -0.295 0.000 0.334 72 R C -2.496 173.807 176.300 0.006 0.000 1.036 72 R CA -1.869 54.233 56.100 0.004 0.000 0.878 72 R CB 0.849 31.149 30.300 0.001 0.000 1.067 72 R HN 0.056 nan 8.270 nan 0.000 0.457 73 P HA 0.017 nan 4.420 nan 0.000 0.265 73 P C -0.909 176.398 177.300 0.013 0.000 1.193 73 P CA 0.207 63.315 63.100 0.013 0.000 0.765 73 P CB 0.995 32.702 31.700 0.013 0.000 0.823 74 S N 1.753 117.464 115.700 0.018 0.000 2.616 74 S HA 0.243 4.536 4.470 -0.295 0.000 0.277 74 S C -0.103 174.521 174.600 0.040 0.000 1.234 74 S CA -0.557 57.650 58.200 0.012 0.000 1.028 74 S CB 0.292 63.497 63.200 0.008 0.000 0.988 74 S HN 0.392 nan 8.310 nan 0.000 0.522 75 D N 1.637 122.064 120.400 0.046 0.000 2.345 75 D HA 0.384 4.847 4.640 -0.295 0.000 0.247 75 D C -0.230 176.217 176.300 0.245 0.000 1.108 75 D CA 0.134 54.215 54.000 0.134 0.000 0.894 75 D CB 0.482 41.387 40.800 0.175 0.000 1.203 75 D HN 0.268 nan 8.370 nan 0.000 0.430 76 L N 0.976 122.340 121.223 0.236 0.000 2.319 76 L HA 0.677 4.840 4.340 -0.295 0.000 0.267 76 L C -0.321 176.643 176.870 0.156 0.000 1.011 76 L CA -1.208 53.775 54.840 0.237 0.000 0.818 76 L CB 2.077 44.214 42.059 0.130 0.000 1.316 76 L HN 0.030 nan 8.230 nan 0.000 0.432 77 V N 0.901 120.880 119.914 0.108 0.000 2.789 77 V HA 0.814 4.757 4.120 -0.295 0.000 0.311 77 V C -0.719 175.415 176.094 0.066 0.000 1.073 77 V CA 0.003 62.283 62.300 -0.033 0.000 0.921 77 V CB 2.266 33.935 31.823 -0.256 0.000 1.009 77 V HN 0.981 nan 8.190 nan 0.000 0.426 78 S N 4.370 120.111 115.700 0.070 0.000 2.596 78 S HA 1.021 5.314 4.470 -0.295 0.000 0.270 78 S C -0.739 173.974 174.600 0.188 0.000 1.155 78 S CA -0.191 58.122 58.200 0.187 0.000 0.827 78 S CB 1.883 65.234 63.200 0.252 0.000 1.130 78 S HN 2.254 nan 8.310 nan 0.000 0.467 79 A N 0.491 123.482 122.820 0.286 0.000 2.597 79 A HA 0.762 4.905 4.320 -0.295 0.000 0.292 79 A C -1.651 176.071 177.584 0.230 0.000 1.057 79 A CA -0.668 51.505 52.037 0.228 0.000 0.674 79 A CB 1.502 20.564 19.000 0.104 0.000 1.278 79 A HN 0.964 nan 8.150 nan 0.000 0.416 80 Q N 0.345 120.255 119.800 0.182 0.000 2.342 80 Q HA 0.714 4.877 4.340 -0.295 0.000 0.267 80 Q C -1.217 174.812 176.000 0.048 0.000 1.038 80 Q CA -0.782 55.070 55.803 0.082 0.000 0.832 80 Q CB 2.037 30.857 28.738 0.138 0.000 1.323 80 Q HN 1.450 nan 8.270 nan 0.000 0.448 81 V N 1.199 121.125 119.914 0.019 0.000 2.735 81 V HA 0.709 4.652 4.120 -0.295 0.000 0.310 81 V C -0.723 175.371 176.094 -0.001 0.000 1.061 81 V CA -0.803 61.511 62.300 0.024 0.000 0.913 81 V CB 1.749 33.590 31.823 0.030 0.000 1.005 81 V HN 0.762 nan 8.190 nan 0.000 0.428 82 I N 4.363 124.924 120.570 -0.015 0.000 2.466 82 I HA 0.515 4.507 4.170 -0.295 0.000 0.289 82 I C -0.782 175.325 176.117 -0.016 0.000 1.026 82 I CA -0.536 60.728 61.300 -0.060 0.000 1.078 82 I CB 2.048 40.002 38.000 -0.077 0.000 1.249 82 I HN 0.464 nan 8.210 nan 0.000 0.429 83 L N 4.600 125.819 121.223 -0.007 0.000 2.325 83 L HA 0.373 4.536 4.340 -0.295 0.000 0.278 83 L C 1.099 177.958 176.870 -0.018 0.000 1.023 83 L CA -0.528 54.318 54.840 0.010 0.000 0.811 83 L CB 1.630 43.728 42.059 0.064 0.000 1.249 83 L HN 0.749 nan 8.230 nan 0.000 0.431 84 T N 2.101 116.648 114.554 -0.011 0.000 3.935 84 T HA -0.268 3.905 4.350 -0.295 0.000 0.346 84 T C 0.987 175.674 174.700 -0.022 0.000 0.758 84 T CA 1.265 63.357 62.100 -0.014 0.000 1.874 84 T CB -1.178 67.684 68.868 -0.010 0.000 1.875 84 T HN 0.894 nan 8.240 nan 0.000 0.802 85 N N -0.456 118.229 118.700 -0.025 0.000 2.708 85 N HA -0.178 4.385 4.740 -0.295 0.000 0.251 85 N C 0.476 175.964 175.510 -0.038 0.000 1.123 85 N CA 2.106 55.141 53.050 -0.025 0.000 0.739 85 N CB -0.428 38.053 38.487 -0.010 0.000 1.113 85 N HN 0.802 nan 8.380 nan 0.000 0.561 86 E N -1.909 118.250 120.200 -0.068 0.000 2.661 86 E HA 0.166 4.339 4.350 -0.295 0.000 0.202 86 E C -0.257 176.233 176.600 -0.184 0.000 0.911 86 E CA -0.212 56.135 56.400 -0.087 0.000 1.581 86 E CB -0.022 29.645 29.700 -0.055 0.000 1.667 86 E HN 0.244 nan 8.360 nan 0.000 0.911 87 L N 2.846 123.946 121.223 -0.205 0.000 2.264 87 L HA 0.416 4.579 4.340 -0.295 0.000 0.289 87 L C -1.078 175.481 176.870 -0.518 0.000 1.044 87 L CA -0.244 54.393 54.840 -0.340 0.000 0.807 87 L CB 0.646 42.586 42.059 -0.198 0.000 1.192 87 L HN -0.170 nan 8.230 nan 0.000 0.425 88 N N 4.660 122.800 118.700 -0.934 0.000 2.362 88 N HA 0.633 5.196 4.740 -0.295 0.000 0.298 88 N C -1.618 173.168 175.510 -1.208 0.000 1.048 88 N CA -0.078 52.273 53.050 -1.164 0.000 0.858 88 N CB 1.277 38.402 38.487 -2.269 0.000 1.218 88 N HN 0.337 nan 8.380 nan 0.000 0.488 89 F N 0.742 120.386 119.950 -0.509 0.000 2.518 89 F HA 0.681 5.036 4.527 -0.285 0.000 0.323 89 F C 0.008 175.636 175.800 -0.287 0.000 1.129 89 F CA -1.078 56.744 58.000 -0.298 0.000 0.920 89 F CB 1.684 40.583 39.000 -0.167 0.000 1.160 89 F HN 0.377 nan 8.300 nan 0.000 0.440 90 A N 5.061 127.809 122.820 -0.119 0.000 2.303 90 A HA 0.871 5.014 4.320 -0.295 0.000 0.320 90 A C -1.121 176.313 177.584 -0.250 0.000 1.192 90 A CA -0.564 51.187 52.037 -0.477 0.000 0.821 90 A CB 0.579 18.843 19.000 -1.226 0.000 1.188 90 A HN 0.798 nan 8.150 nan 0.000 0.492 91 L N 2.826 124.006 121.223 -0.072 0.000 2.346 91 L HA 0.729 4.891 4.340 -0.295 0.000 0.276 91 L C -0.864 176.153 176.870 0.244 0.000 1.006 91 L CA -0.924 53.981 54.840 0.108 0.000 0.817 91 L CB 1.984 44.092 42.059 0.081 0.000 1.272 91 L HN 0.402 nan 8.230 nan 0.000 0.421 92 V N 1.245 121.306 119.914 0.244 0.000 2.760 92 V HA 0.781 4.724 4.120 -0.295 0.000 0.309 92 V C 0.151 176.372 176.094 0.212 0.000 1.077 92 V CA -0.487 61.969 62.300 0.261 0.000 0.910 92 V CB 1.969 33.973 31.823 0.302 0.000 1.008 92 V HN 0.879 nan 8.190 nan 0.000 0.424 93 G N 2.014 110.936 108.800 0.203 0.000 2.498 93 G HA2 0.808 4.591 3.960 -0.295 0.000 0.312 93 G HA3 0.808 4.591 3.960 -0.295 0.000 0.312 93 G C -0.685 174.395 174.900 0.301 0.000 1.230 93 G CA -0.355 44.882 45.100 0.228 0.000 0.968 93 G HN 1.018 nan 8.290 nan 0.000 0.481 94 S N -0.569 115.278 115.700 0.244 0.000 2.546 94 S HA 0.707 5.000 4.470 -0.295 0.000 0.274 94 S C -1.372 173.163 174.600 -0.107 0.000 1.121 94 S CA -0.862 57.430 58.200 0.153 0.000 0.887 94 S CB 2.632 65.895 63.200 0.105 0.000 1.094 94 S HN 0.629 nan 8.310 nan 0.000 0.474 95 E N 0.590 120.570 120.200 -0.367 0.000 2.199 95 E HA 0.469 4.642 4.350 -0.295 0.000 0.265 95 E C -0.624 175.823 176.600 -0.255 0.000 0.882 95 E CA -0.593 55.483 56.400 -0.540 0.000 0.759 95 E CB 1.532 30.486 29.700 -1.242 0.000 1.148 95 E HN 0.719 nan 8.360 nan 0.000 0.412 96 D N 2.188 122.491 120.400 -0.162 0.000 2.379 96 D HA 0.229 4.692 4.640 -0.295 0.000 0.208 96 D C 0.814 177.068 176.300 -0.076 0.000 1.065 96 D CA 0.335 54.283 54.000 -0.086 0.000 0.848 96 D CB 0.545 41.318 40.800 -0.045 0.000 0.949 96 D HN 0.394 nan 8.370 nan 0.000 0.509 97 G N -0.237 108.504 108.800 -0.099 0.000 3.310 97 G HA2 0.368 4.151 3.960 -0.295 0.000 0.174 97 G HA3 0.368 4.151 3.960 -0.295 0.000 0.174 97 G C 0.641 175.501 174.900 -0.067 0.000 1.097 97 G CA 0.246 45.307 45.100 -0.065 0.000 0.795 97 G HN 0.165 nan 8.290 nan 0.000 0.670 98 T N -1.898 112.628 114.554 -0.047 0.000 2.987 98 T HA 0.081 4.254 4.350 -0.295 0.000 0.248 98 T C 1.561 176.249 174.700 -0.020 0.000 0.997 98 T CA 1.360 63.443 62.100 -0.028 0.000 1.013 98 T CB 0.075 68.936 68.868 -0.012 0.000 1.077 98 T HN 0.374 nan 8.240 nan 0.000 0.483 99 D N 2.136 122.522 120.400 -0.024 0.000 2.309 99 D HA -0.105 4.357 4.640 -0.295 0.000 0.212 99 D C 0.113 176.420 176.300 0.011 0.000 0.968 99 D CA 0.413 54.409 54.000 -0.006 0.000 0.882 99 D CB -0.944 39.852 40.800 -0.007 0.000 0.918 99 D HN 0.356 nan 8.370 nan 0.000 0.503 100 N N 0.484 119.184 118.700 -0.000 0.000 2.756 100 N HA -0.136 4.427 4.740 -0.295 0.000 0.248 100 N C -0.561 175.043 175.510 0.155 0.000 1.062 100 N CA 0.955 54.058 53.050 0.089 0.000 0.696 100 N CB -1.542 37.026 38.487 0.134 0.000 0.946 100 N HN 0.343 nan 8.380 nan 0.000 0.548 101 D N -1.147 119.315 120.400 0.105 0.000 2.389 101 D HA 0.125 4.588 4.640 -0.295 0.000 0.206 101 D C 0.284 176.722 176.300 0.229 0.000 1.055 101 D CA 0.040 54.121 54.000 0.136 0.000 0.856 101 D CB -0.001 40.837 40.800 0.064 0.000 0.957 101 D HN 0.502 nan 8.370 nan 0.000 0.509 102 Y N 0.729 121.041 120.300 0.020 0.000 3.589 102 Y HA -0.284 4.088 4.550 -0.297 0.000 0.218 102 Y C 0.902 176.823 175.900 0.035 0.000 1.234 102 Y CA 0.632 58.750 58.100 0.030 0.000 1.576 102 Y CB -2.009 36.470 38.460 0.031 0.000 1.487 102 Y HN 0.180 nan 8.280 nan 0.000 0.616 103 N N -1.977 116.771 118.700 0.080 0.000 2.177 103 N HA 0.033 4.596 4.740 -0.295 0.000 0.218 103 N C 0.717 176.260 175.510 0.055 0.000 1.182 103 N CA 0.523 53.615 53.050 0.070 0.000 0.882 103 N CB 0.207 38.720 38.487 0.043 0.000 1.052 103 N HN 0.285 nan 8.380 nan 0.000 0.519 104 D N 1.289 121.704 120.400 0.026 0.000 2.123 104 D HA -0.025 4.438 4.640 -0.295 0.000 0.196 104 D C 0.305 176.643 176.300 0.063 0.000 0.992 104 D CA 1.256 55.270 54.000 0.023 0.000 0.833 104 D CB 0.188 40.977 40.800 -0.017 0.000 0.954 104 D HN 0.498 nan 8.370 nan 0.000 0.455 105 A N 0.158 123.030 122.820 0.087 0.000 2.393 105 A HA 0.568 4.711 4.320 -0.295 0.000 0.306 105 A C -0.897 176.790 177.584 0.171 0.000 1.050 105 A CA -0.534 51.583 52.037 0.134 0.000 0.724 105 A CB 2.174 21.251 19.000 0.127 0.000 1.248 105 A HN -0.079 nan 8.150 nan 0.000 0.424 106 V N 2.260 122.315 119.914 0.235 0.000 2.540 106 V HA 0.620 4.563 4.120 -0.295 0.000 0.302 106 V C -0.611 175.703 176.094 0.368 0.000 1.035 106 V CA -0.485 61.975 62.300 0.268 0.000 0.873 106 V CB 1.773 33.723 31.823 0.212 0.000 0.992 106 V HN 0.730 nan 8.190 nan 0.000 0.428 107 V N 4.900 124.999 119.914 0.309 0.000 2.656 107 V HA 0.607 4.550 4.120 -0.295 0.000 0.307 107 V C -0.604 175.665 176.094 0.291 0.000 1.051 107 V CA -0.642 61.838 62.300 0.301 0.000 0.893 107 V CB 2.218 34.204 31.823 0.271 0.000 0.999 107 V HN 0.584 nan 8.190 nan 0.000 0.426 108 V N 5.724 125.819 119.914 0.301 0.000 2.487 108 V HA 0.554 4.497 4.120 -0.295 0.000 0.298 108 V C -0.401 175.842 176.094 0.247 0.000 1.028 108 V CA -0.425 62.041 62.300 0.276 0.000 0.860 108 V CB 1.932 33.962 31.823 0.346 0.000 0.991 108 V HN 0.699 nan 8.190 nan 0.000 0.427 109 I N 6.046 126.739 120.570 0.204 0.000 2.404 109 I HA 0.502 4.495 4.170 -0.295 0.000 0.293 109 I C -0.411 175.838 176.117 0.221 0.000 0.992 109 I CA -0.341 61.108 61.300 0.248 0.000 1.149 109 I CB 1.708 39.800 38.000 0.152 0.000 1.315 109 I HN 0.786 nan 8.210 nan 0.000 0.446 110 N N 6.534 125.381 118.700 0.245 0.000 2.225 110 N HA 0.535 5.098 4.740 -0.295 0.000 0.298 110 N C -1.692 173.967 175.510 0.250 0.000 1.076 110 N CA -0.679 52.376 53.050 0.008 0.000 0.792 110 N CB 2.441 40.827 38.487 -0.168 0.000 1.498 110 N HN 0.739 nan 8.380 nan 0.000 0.474 111 W N -0.043 121.149 121.300 -0.180 0.000 3.066 111 W HA 0.678 5.158 4.660 -0.299 0.000 0.330 111 W C -3.153 173.279 176.519 -0.145 0.000 1.253 111 W CA -1.555 55.737 57.345 -0.089 0.000 1.187 111 W CB 0.485 29.945 29.460 0.001 0.000 1.434 111 W HN 0.300 nan 8.180 nan 0.000 0.572 112 P HA 0.416 nan 4.420 nan 0.000 0.278 112 P C -0.742 176.620 177.300 0.103 0.000 1.266 112 P CA -0.168 63.061 63.100 0.215 0.000 0.807 112 P CB 1.880 33.669 31.700 0.149 0.000 1.094 113 L N -0.863 120.426 121.223 0.109 0.000 2.299 113 L HA 0.762 4.925 4.340 -0.295 0.000 0.268 113 L C 0.977 177.871 176.870 0.040 0.000 1.012 113 L CA -0.514 54.362 54.840 0.061 0.000 0.816 113 L CB 0.870 42.966 42.059 0.061 0.000 1.355 113 L HN 0.762 nan 8.230 nan 0.000 0.457 114 G N 0.000 108.815 108.800 0.025 0.000 5.446 114 G HA2 0.000 3.783 3.960 -0.295 0.000 0.244 114 G HA3 0.000 3.783 3.960 -0.295 0.000 0.244 114 G CA 0.000 45.111 45.100 0.018 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925