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 2vuc_1_C 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 0.000 177.568 177.584 -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 2.834 117.366 114.554 -0.037 0.000 2.934 2 T HA 0.398 4.748 4.350 -0.000 0.000 0.306 2 T C -0.123 174.531 174.700 -0.077 0.000 1.042 2 T CA 0.454 62.521 62.100 -0.055 0.000 1.145 2 T CB 0.077 68.905 68.868 -0.066 0.000 0.982 2 T HN 0.517 nan 8.240 nan 0.000 0.544 3 Q N 0.583 120.332 119.800 -0.085 0.000 2.451 3 Q HA 0.535 4.875 4.340 -0.000 0.000 0.281 3 Q C 0.900 176.794 176.000 -0.175 0.000 1.099 3 Q CA -0.439 55.299 55.803 -0.109 0.000 0.806 3 Q CB 2.061 30.779 28.738 -0.033 0.000 1.419 3 Q HN 0.983 nan 8.270 nan 0.000 0.427 4 G N 0.056 108.676 108.800 -0.299 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 -0.250 174.271 174.900 -0.630 0.000 0.981 4 G CA 0.293 45.183 45.100 -0.349 0.000 0.665 4 G HN 0.321 nan 8.290 nan 0.000 0.528 5 V N 0.480 119.898 119.914 -0.826 0.000 2.448 5 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 5 V C -0.418 175.195 176.094 -0.802 0.000 1.025 5 V CA -0.704 61.237 62.300 -0.598 0.000 0.859 5 V CB 1.355 33.008 31.823 -0.284 0.000 0.988 5 V HN 0.250 nan 8.190 nan 0.000 0.431 6 F N 1.012 120.939 119.950 -0.039 0.000 2.569 6 F HA 0.521 5.048 4.527 -0.000 0.000 0.312 6 F C 0.407 176.143 175.800 -0.106 0.000 1.109 6 F CA -0.730 57.245 58.000 -0.042 0.000 0.919 6 F CB 2.155 41.139 39.000 -0.028 0.000 1.211 6 F HN 0.250 nan 8.300 nan 0.000 0.446 7 T N 4.552 119.167 114.554 0.101 0.000 2.762 7 T HA 0.520 4.870 4.350 -0.000 0.000 0.303 7 T C -0.160 174.482 174.700 -0.097 0.000 0.977 7 T CA -0.308 61.783 62.100 -0.014 0.000 0.961 7 T CB 0.126 68.997 68.868 0.006 0.000 0.944 7 T HN 0.174 nan 8.240 nan 0.000 0.481 8 L N 5.161 126.204 121.223 -0.300 0.000 2.431 8 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 8 L C -1.972 174.685 176.870 -0.356 0.000 1.098 8 L CA -2.311 52.164 54.840 -0.608 0.000 0.800 8 L CB -0.080 41.388 42.059 -0.986 0.000 1.210 8 L HN 0.344 nan 8.230 nan 0.000 0.465 9 P HA 0.091 nan 4.420 nan 0.000 0.265 9 P C -0.990 176.214 177.300 -0.160 0.000 1.193 9 P CA -0.218 62.784 63.100 -0.164 0.000 0.765 9 P CB 0.358 31.995 31.700 -0.105 0.000 0.823 10 A N 3.624 126.393 122.820 -0.085 0.000 2.483 10 A HA 0.081 4.401 4.320 -0.000 0.000 0.238 10 A C 0.936 178.494 177.584 -0.044 0.000 1.070 10 A CA -0.001 51.999 52.037 -0.061 0.000 0.770 10 A CB -0.639 18.340 19.000 -0.035 0.000 1.008 10 A HN 0.765 nan 8.150 nan 0.000 0.497 11 N N -0.472 118.211 118.700 -0.028 0.000 2.741 11 N HA -0.138 4.602 4.740 -0.000 0.000 0.251 11 N C -0.332 175.177 175.510 -0.002 0.000 1.112 11 N CA 1.665 54.709 53.050 -0.009 0.000 0.750 11 N CB -1.725 36.758 38.487 -0.007 0.000 1.119 11 N HN 0.706 nan 8.380 nan 0.000 0.561 12 T N 0.910 115.460 114.554 -0.005 0.000 2.829 12 T HA 0.354 4.704 4.350 -0.000 0.000 0.280 12 T C 0.668 175.409 174.700 0.068 0.000 0.999 12 T CA -0.683 61.422 62.100 0.008 0.000 0.983 12 T CB 1.984 70.823 68.868 -0.047 0.000 0.968 12 T HN 0.015 nan 8.240 nan 0.000 0.446 13 R N 1.923 122.460 120.500 0.061 0.000 2.590 13 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 13 R C -0.543 175.865 176.300 0.180 0.000 1.061 13 R CA 0.074 56.204 56.100 0.049 0.000 1.081 13 R CB 0.172 30.479 30.300 0.012 0.000 0.984 13 R HN 0.646 nan 8.270 nan 0.000 0.448 14 F N -2.105 117.851 119.950 0.011 0.000 2.631 14 F HA 0.612 5.138 4.527 -0.002 0.000 0.308 14 F C -0.231 175.613 175.800 0.073 0.000 1.097 14 F CA -1.373 56.669 58.000 0.069 0.000 0.952 14 F CB 1.043 40.061 39.000 0.031 0.000 1.307 14 F HN 0.483 nan 8.300 nan 0.000 0.450 15 G N 0.845 109.787 108.800 0.236 0.000 2.377 15 G HA2 0.543 4.503 3.960 -0.000 0.000 0.299 15 G HA3 0.543 4.503 3.960 -0.000 0.000 0.299 15 G C -1.755 173.326 174.900 0.302 0.000 1.150 15 G CA -0.898 44.285 45.100 0.140 0.000 0.847 15 G HN 1.045 nan 8.290 nan 0.000 0.501 16 V N 1.483 121.534 119.914 0.229 0.000 2.638 16 V HA 0.821 4.940 4.120 -0.000 0.000 0.306 16 V C -0.607 175.638 176.094 0.250 0.000 1.052 16 V CA -0.363 62.133 62.300 0.326 0.000 0.885 16 V CB 2.236 34.313 31.823 0.423 0.000 0.999 16 V HN 0.855 nan 8.190 nan 0.000 0.424 17 T N 5.837 120.495 114.554 0.172 0.000 2.921 17 T HA 0.818 5.168 4.350 -0.000 0.000 0.297 17 T C -0.618 174.003 174.700 -0.132 0.000 1.013 17 T CA -0.048 61.993 62.100 -0.099 0.000 0.990 17 T CB 1.618 70.395 68.868 -0.152 0.000 1.023 17 T HN 1.168 nan 8.240 nan 0.000 0.447 18 A N 2.687 125.299 122.820 -0.346 0.000 2.365 18 A HA 0.937 5.257 4.320 -0.000 0.000 0.318 18 A C -1.425 175.886 177.584 -0.455 0.000 1.091 18 A CA -0.673 51.265 52.037 -0.164 0.000 0.763 18 A CB 0.792 19.885 19.000 0.155 0.000 1.248 18 A HN 0.686 nan 8.150 nan 0.000 0.442 19 F N 0.619 120.599 119.950 0.050 0.000 2.551 19 F HA 0.701 5.227 4.527 -0.002 0.000 0.316 19 F C 0.532 176.355 175.800 0.039 0.000 1.089 19 F CA -0.475 57.542 58.000 0.028 0.000 0.915 19 F CB 2.450 41.468 39.000 0.029 0.000 1.186 19 F HN 0.713 nan 8.300 nan 0.000 0.456 20 A N 2.141 125.080 122.820 0.200 0.000 2.330 20 A HA 0.737 5.057 4.320 -0.000 0.000 0.327 20 A C -0.713 176.934 177.584 0.104 0.000 1.155 20 A CA -0.642 51.470 52.037 0.126 0.000 0.803 20 A CB 0.759 19.807 19.000 0.080 0.000 1.208 20 A HN 0.794 nan 8.150 nan 0.000 0.477 21 N N 1.165 119.910 118.700 0.076 0.000 2.716 21 N HA 0.329 5.069 4.740 -0.000 0.000 0.245 21 N C -1.356 174.171 175.510 0.030 0.000 1.495 21 N CA 0.030 53.109 53.050 0.049 0.000 0.759 21 N CB 1.427 39.940 38.487 0.043 0.000 1.261 21 N HN 0.613 nan 8.380 nan 0.000 0.515 22 S N -0.618 115.098 115.700 0.026 0.000 2.578 22 S HA 0.187 4.657 4.470 -0.000 0.000 0.272 22 S C 0.776 175.384 174.600 0.013 0.000 1.145 22 S CA -0.331 57.876 58.200 0.013 0.000 0.835 22 S CB 0.821 64.026 63.200 0.009 0.000 1.104 22 S HN 0.262 nan 8.310 nan 0.000 0.458 23 S N 1.689 117.393 115.700 0.007 0.000 2.481 23 S HA 0.215 4.684 4.470 -0.000 0.000 0.231 23 S C 1.026 175.631 174.600 0.008 0.000 0.996 23 S CA 0.499 58.703 58.200 0.007 0.000 0.942 23 S CB -0.686 62.517 63.200 0.004 0.000 0.768 23 S HN 1.147 nan 8.310 nan 0.000 0.520 24 G N 0.977 109.781 108.800 0.007 0.000 2.415 24 G HA2 0.458 4.418 3.960 -0.000 0.000 0.269 24 G HA3 0.458 4.418 3.960 -0.000 0.000 0.269 24 G C -0.550 174.359 174.900 0.016 0.000 1.209 24 G CA -0.528 44.577 45.100 0.008 0.000 0.835 24 G HN 0.219 nan 8.290 nan 0.000 0.534 25 T N 3.088 117.652 114.554 0.017 0.000 2.799 25 T HA 0.171 4.521 4.350 -0.000 0.000 0.296 25 T C 0.257 174.974 174.700 0.029 0.000 0.947 25 T CA 0.015 62.129 62.100 0.023 0.000 1.141 25 T CB 0.742 69.623 68.868 0.021 0.000 0.891 25 T HN 0.398 nan 8.240 nan 0.000 0.533 26 Q N 2.372 122.196 119.800 0.040 0.000 2.230 26 Q HA 0.419 4.759 4.340 -0.000 0.000 0.248 26 Q C -0.236 175.798 176.000 0.058 0.000 0.915 26 Q CA -0.234 55.599 55.803 0.050 0.000 0.900 26 Q CB 1.547 30.325 28.738 0.066 0.000 1.229 26 Q HN 0.538 nan 8.270 nan 0.000 0.439 27 T N 1.292 115.878 114.554 0.054 0.000 2.840 27 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 27 T C -0.472 174.262 174.700 0.056 0.000 0.991 27 T CA -0.459 61.673 62.100 0.055 0.000 0.964 27 T CB 1.207 70.094 68.868 0.032 0.000 0.954 27 T HN 0.217 nan 8.240 nan 0.000 0.438 28 V N 4.147 124.103 119.914 0.070 0.000 2.417 28 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 28 V C -0.131 175.933 176.094 -0.050 0.000 1.024 28 V CA -0.879 61.454 62.300 0.054 0.000 0.861 28 V CB 1.587 33.499 31.823 0.150 0.000 0.985 28 V HN 0.757 nan 8.190 nan 0.000 0.436 29 N N 3.124 121.798 118.700 -0.043 0.000 2.392 29 N HA 0.602 5.341 4.740 -0.000 0.000 0.283 29 N C -1.115 174.358 175.510 -0.062 0.000 1.003 29 N CA -0.272 52.728 53.050 -0.083 0.000 0.892 29 N CB 1.962 40.423 38.487 -0.044 0.000 1.193 29 N HN 0.401 nan 8.380 nan 0.000 0.487 30 V N 4.055 123.907 119.914 -0.104 0.000 2.357 30 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 30 V C -0.499 175.594 176.094 -0.002 0.000 1.018 30 V CA -0.729 61.558 62.300 -0.022 0.000 0.841 30 V CB 0.938 32.748 31.823 -0.020 0.000 0.991 30 V HN 0.478 nan 8.190 nan 0.000 0.437 31 L N 5.754 126.993 121.223 0.027 0.000 2.307 31 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 31 L C -0.218 176.680 176.870 0.046 0.000 1.023 31 L CA -0.244 54.608 54.840 0.020 0.000 0.810 31 L CB 1.846 43.907 42.059 0.003 0.000 1.231 31 L HN 0.370 nan 8.230 nan 0.000 0.423 32 V N 3.072 123.014 119.914 0.047 0.000 2.409 32 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 32 V C 0.333 176.440 176.094 0.022 0.000 1.020 32 V CA -0.752 61.582 62.300 0.057 0.000 0.848 32 V CB 1.390 33.277 31.823 0.106 0.000 0.990 32 V HN 0.862 nan 8.190 nan 0.000 0.430 33 N N 5.001 123.704 118.700 0.006 0.000 2.714 33 N HA -0.234 4.506 4.740 -0.000 0.000 0.252 33 N C 0.672 176.178 175.510 -0.006 0.000 1.014 33 N CA 1.156 54.203 53.050 -0.005 0.000 0.735 33 N CB -0.934 37.551 38.487 -0.004 0.000 0.924 33 N HN 0.921 nan 8.380 nan 0.000 0.540 34 N N -2.286 116.410 118.700 -0.007 0.000 2.800 34 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 34 N C -1.208 174.297 175.510 -0.008 0.000 1.078 34 N CA 1.357 54.401 53.050 -0.010 0.000 0.804 34 N CB -0.654 37.825 38.487 -0.012 0.000 1.135 34 N HN 0.606 nan 8.380 nan 0.000 0.565 35 E N 0.545 120.743 120.200 -0.004 0.000 2.222 35 E HA 0.316 4.665 4.350 -0.000 0.000 0.267 35 E C -0.182 176.413 176.600 -0.009 0.000 0.884 35 E CA -0.360 56.036 56.400 -0.007 0.000 0.764 35 E CB 1.330 31.026 29.700 -0.006 0.000 1.169 35 E HN -0.050 nan 8.360 nan 0.000 0.413 36 T N 1.947 116.491 114.554 -0.017 0.000 2.867 36 T HA 0.201 4.550 4.350 -0.000 0.000 0.297 36 T C 0.856 175.536 174.700 -0.033 0.000 0.989 36 T CA 0.414 62.496 62.100 -0.029 0.000 1.159 36 T CB 0.594 69.440 68.868 -0.037 0.000 0.928 36 T HN 0.553 nan 8.240 nan 0.000 0.538 37 A N 2.603 125.398 122.820 -0.041 0.000 2.192 37 A HA 0.741 5.061 4.320 -0.000 0.000 0.208 37 A C 0.889 178.419 177.584 -0.091 0.000 1.220 37 A CA 0.337 52.347 52.037 -0.045 0.000 0.900 37 A CB 0.515 19.509 19.000 -0.010 0.000 0.937 37 A HN 0.967 nan 8.150 nan 0.000 0.487 38 A N -1.203 121.524 122.820 -0.155 0.000 2.589 38 A HA 0.665 4.985 4.320 -0.000 0.000 0.296 38 A C -0.842 176.499 177.584 -0.405 0.000 1.062 38 A CA -0.252 51.608 52.037 -0.295 0.000 0.686 38 A CB 0.906 19.655 19.000 -0.418 0.000 1.282 38 A HN 0.137 nan 8.150 nan 0.000 0.404 39 T N 1.706 116.009 114.554 -0.419 0.000 2.928 39 T HA 0.683 5.032 4.350 -0.000 0.000 0.296 39 T C -1.362 173.203 174.700 -0.226 0.000 1.000 39 T CA -0.066 61.840 62.100 -0.322 0.000 0.989 39 T CB 0.439 69.237 68.868 -0.116 0.000 1.005 39 T HN 0.385 nan 8.240 nan 0.000 0.442 40 F N 1.136 121.090 119.950 0.006 0.000 2.561 40 F HA 0.852 5.383 4.527 0.005 0.000 0.321 40 F C 0.574 176.374 175.800 0.001 0.000 1.065 40 F CA -1.246 56.751 58.000 -0.004 0.000 0.934 40 F CB 2.156 41.148 39.000 -0.014 0.000 1.215 40 F HN 0.492 nan 8.300 nan 0.000 0.471 41 S N -0.109 115.712 115.700 0.200 0.000 2.550 41 S HA 0.900 5.370 4.470 -0.000 0.000 0.270 41 S C -0.693 173.950 174.600 0.072 0.000 1.145 41 S CA 0.057 58.323 58.200 0.111 0.000 0.852 41 S CB 1.781 65.026 63.200 0.075 0.000 1.119 41 S HN 1.338 nan 8.310 nan 0.000 0.465 42 G N 1.652 110.484 108.800 0.055 0.000 2.342 42 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 42 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 42 G C -2.372 172.548 174.900 0.034 0.000 1.313 42 G CA -0.357 44.763 45.100 0.034 0.000 0.830 42 G HN 0.641 nan 8.290 nan 0.000 0.506 43 Q N 0.138 119.954 119.800 0.027 0.000 2.295 43 Q HA 0.630 4.970 4.340 -0.000 0.000 0.259 43 Q C -1.511 174.504 176.000 0.025 0.000 0.966 43 Q CA -0.502 55.317 55.803 0.026 0.000 0.763 43 Q CB 1.574 30.324 28.738 0.021 0.000 1.283 43 Q HN 1.037 nan 8.270 nan 0.000 0.445 44 S N 1.624 117.342 115.700 0.032 0.000 2.537 44 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 44 S C -0.209 174.412 174.600 0.034 0.000 1.142 44 S CA -0.010 58.210 58.200 0.032 0.000 0.870 44 S CB 1.338 64.563 63.200 0.041 0.000 1.112 44 S HN 0.572 nan 8.310 nan 0.000 0.466 45 T N 0.735 115.306 114.554 0.027 0.000 3.215 45 T HA 0.359 4.708 4.350 -0.000 0.000 0.271 45 T C 0.184 174.900 174.700 0.025 0.000 1.012 45 T CA -0.307 61.808 62.100 0.025 0.000 0.899 45 T CB -0.558 68.320 68.868 0.016 0.000 1.089 45 T HN 0.427 nan 8.240 nan 0.000 0.552 46 N N 1.485 120.205 118.700 0.034 0.000 2.466 46 N HA 0.188 4.928 4.740 -0.000 0.000 0.272 46 N C 0.008 175.550 175.510 0.053 0.000 1.455 46 N CA -0.240 52.830 53.050 0.033 0.000 0.875 46 N CB -0.225 38.278 38.487 0.025 0.000 1.372 46 N HN 0.212 nan 8.380 nan 0.000 0.492 47 N N -0.472 118.274 118.700 0.077 0.000 2.776 47 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 47 N C -0.638 174.997 175.510 0.209 0.000 1.112 47 N CA 0.794 53.928 53.050 0.140 0.000 0.733 47 N CB -1.341 37.191 38.487 0.075 0.000 1.097 47 N HN 0.476 nan 8.380 nan 0.000 0.558 48 A N -0.410 122.484 122.820 0.124 0.000 2.540 48 A HA 0.309 4.629 4.320 -0.000 0.000 0.239 48 A C 0.731 178.345 177.584 0.049 0.000 1.061 48 A CA 0.281 52.365 52.037 0.078 0.000 0.758 48 A CB 0.438 19.457 19.000 0.032 0.000 0.991 48 A HN 0.376 nan 8.150 nan 0.000 0.502 49 V N 5.467 125.355 119.914 -0.044 0.000 2.287 49 V HA 0.024 4.144 4.120 -0.000 0.000 0.246 49 V C 1.431 177.365 176.094 -0.267 0.000 1.165 49 V CA 0.673 62.805 62.300 -0.280 0.000 1.088 49 V CB -0.862 30.784 31.823 -0.294 0.000 1.242 49 V HN 0.823 nan 8.190 nan 0.000 0.497 50 I N 1.067 121.490 120.570 -0.246 0.000 2.830 50 I HA 0.371 4.541 4.170 -0.000 0.000 0.263 50 I C 0.925 176.832 176.117 -0.349 0.000 1.230 50 I CA 0.889 62.079 61.300 -0.184 0.000 1.480 50 I CB -0.003 37.964 38.000 -0.055 0.000 1.095 50 I HN 0.551 nan 8.210 nan 0.000 0.455 51 G N -0.361 108.011 108.800 -0.714 0.000 2.667 51 G HA2 0.510 4.469 3.960 -0.000 0.000 0.294 51 G HA3 0.510 4.469 3.960 -0.000 0.000 0.294 51 G C -1.468 172.642 174.900 -1.315 0.000 1.467 51 G CA -0.206 44.073 45.100 -1.368 0.000 0.852 51 G HN 0.018 nan 8.290 nan 0.000 0.521 52 T N -0.626 113.387 114.554 -0.902 0.000 2.982 52 T HA 0.715 5.065 4.350 -0.000 0.000 0.321 52 T C -1.247 173.375 174.700 -0.131 0.000 1.229 52 T CA -0.395 61.451 62.100 -0.424 0.000 1.044 52 T CB 1.925 70.632 68.868 -0.268 0.000 1.184 52 T HN 0.834 nan 8.240 nan 0.000 0.477 53 Q N 2.384 122.225 119.800 0.069 0.000 2.472 53 Q HA 0.645 4.985 4.340 -0.000 0.000 0.281 53 Q C -1.947 174.045 176.000 -0.014 0.000 0.997 53 Q CA -0.782 55.075 55.803 0.090 0.000 0.828 53 Q CB 2.236 31.126 28.738 0.254 0.000 1.443 53 Q HN 0.548 nan 8.270 nan 0.000 0.390 54 V N 4.112 123.978 119.914 -0.079 0.000 2.394 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.282 54 V C -0.271 175.655 176.094 -0.281 0.000 1.031 54 V CA -0.326 61.868 62.300 -0.177 0.000 0.881 54 V CB 0.986 32.745 31.823 -0.107 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.451 55 L N 3.712 124.583 121.223 -0.587 0.000 2.301 55 L HA 0.632 4.972 4.340 -0.000 0.000 0.264 55 L C -0.142 176.403 176.870 -0.542 0.000 1.016 55 L CA -0.728 53.753 54.840 -0.599 0.000 0.821 55 L CB 2.148 43.730 42.059 -0.796 0.000 1.346 55 L HN 0.524 nan 8.230 nan 0.000 0.429 56 N N -0.239 118.331 118.700 -0.216 0.000 2.400 56 N HA 0.112 4.852 4.740 -0.000 0.000 0.288 56 N C 0.595 176.197 175.510 0.154 0.000 1.024 56 N CA -0.072 52.963 53.050 -0.025 0.000 0.894 56 N CB 2.014 40.489 38.487 -0.020 0.000 1.173 56 N HN 0.694 nan 8.380 nan 0.000 0.487 57 S N 1.891 117.744 115.700 0.255 0.000 2.515 57 S HA 0.116 4.586 4.470 -0.000 0.000 0.231 57 S C 1.124 175.756 174.600 0.053 0.000 0.987 57 S CA 0.566 58.876 58.200 0.184 0.000 0.936 57 S CB -0.594 62.586 63.200 -0.032 0.000 0.766 57 S HN 1.008 nan 8.310 nan 0.000 0.528 58 G N 0.647 109.468 108.800 0.036 0.000 2.741 58 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.222 58 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.222 58 G C 0.568 175.463 174.900 -0.007 0.000 1.364 58 G CA -0.183 44.924 45.100 0.011 0.000 0.866 58 G HN 0.472 nan 8.290 nan 0.000 0.555 59 S N -0.166 115.529 115.700 -0.008 0.000 2.399 59 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 59 S C 2.669 177.258 174.600 -0.019 0.000 1.022 59 S CA 2.408 60.601 58.200 -0.012 0.000 0.983 59 S CB -0.293 62.902 63.200 -0.009 0.000 0.803 59 S HN 1.815 nan 8.310 nan 0.000 0.480 60 S N 0.037 115.723 115.700 -0.022 0.000 2.503 60 S HA 0.353 4.823 4.470 -0.000 0.000 0.217 60 S C 1.646 176.218 174.600 -0.047 0.000 0.999 60 S CA 0.775 58.958 58.200 -0.029 0.000 0.914 60 S CB -0.076 63.109 63.200 -0.024 0.000 0.782 60 S HN 0.733 nan 8.310 nan 0.000 0.520 61 G N 1.583 110.346 108.800 -0.061 0.000 2.189 61 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 61 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 61 G C -0.002 174.821 174.900 -0.128 0.000 0.975 61 G CA 0.579 45.612 45.100 -0.113 0.000 0.644 61 G HN 0.763 nan 8.290 nan 0.000 0.537 62 K N 0.556 120.910 120.400 -0.077 0.000 2.349 62 K HA 0.501 4.820 4.320 -0.000 0.000 0.288 62 K C -0.260 176.300 176.600 -0.067 0.000 1.058 62 K CA -0.348 55.898 56.287 -0.068 0.000 0.953 62 K CB 0.659 33.133 32.500 -0.044 0.000 0.997 62 K HN 0.054 nan 8.250 nan 0.000 0.477 63 V N 4.749 124.617 119.914 -0.077 0.000 2.540 63 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 63 V C -0.705 175.401 176.094 0.019 0.000 1.035 63 V CA -0.814 61.457 62.300 -0.048 0.000 0.873 63 V CB 1.580 33.270 31.823 -0.222 0.000 0.992 63 V HN 0.830 nan 8.190 nan 0.000 0.428 64 Q N 2.949 122.765 119.800 0.027 0.000 2.347 64 Q HA 0.739 5.079 4.340 -0.000 0.000 0.271 64 Q C -1.966 174.067 176.000 0.054 0.000 1.064 64 Q CA -0.493 55.311 55.803 0.002 0.000 0.800 64 Q CB 2.528 31.246 28.738 -0.034 0.000 1.304 64 Q HN 0.571 nan 8.270 nan 0.000 0.438 65 V N 3.768 123.726 119.914 0.074 0.000 2.435 65 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 65 V C -0.545 175.584 176.094 0.059 0.000 1.030 65 V CA -0.509 61.853 62.300 0.104 0.000 0.881 65 V CB 1.680 33.624 31.823 0.202 0.000 0.983 65 V HN 0.814 nan 8.190 nan 0.000 0.445 66 Q N 2.731 122.559 119.800 0.047 0.000 2.394 66 Q HA 0.776 5.116 4.340 -0.000 0.000 0.273 66 Q C -1.661 174.366 176.000 0.044 0.000 1.089 66 Q CA -0.743 55.081 55.803 0.035 0.000 0.812 66 Q CB 3.138 31.884 28.738 0.014 0.000 1.353 66 Q HN 0.542 nan 8.270 nan 0.000 0.438 67 V N 1.310 121.252 119.914 0.047 0.000 2.709 67 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 67 V C -0.648 175.467 176.094 0.034 0.000 1.062 67 V CA -0.583 61.748 62.300 0.051 0.000 0.901 67 V CB 1.913 33.778 31.823 0.070 0.000 1.003 67 V HN 0.926 nan 8.190 nan 0.000 0.425 68 S N 3.020 118.738 115.700 0.029 0.000 2.595 68 S HA 0.927 5.397 4.470 -0.000 0.000 0.281 68 S C -1.265 173.347 174.600 0.019 0.000 1.117 68 S CA -0.793 57.419 58.200 0.020 0.000 0.873 68 S CB 2.245 65.453 63.200 0.014 0.000 1.108 68 S HN 0.531 nan 8.310 nan 0.000 0.477 69 V N 2.165 122.086 119.914 0.012 0.000 2.623 69 V HA 0.555 4.674 4.120 -0.000 0.000 0.304 69 V C 0.135 176.233 176.094 0.007 0.000 1.054 69 V CA -0.620 61.687 62.300 0.010 0.000 0.882 69 V CB 1.201 33.027 31.823 0.005 0.000 1.002 69 V HN 1.137 nan 8.190 nan 0.000 0.424 70 N N 3.247 121.951 118.700 0.008 0.000 2.714 70 N HA -0.207 4.532 4.740 -0.000 0.000 0.250 70 N C 1.102 176.615 175.510 0.005 0.000 1.117 70 N CA 2.005 55.058 53.050 0.006 0.000 0.719 70 N CB -0.997 37.492 38.487 0.003 0.000 1.081 70 N HN 1.910 nan 8.380 nan 0.000 0.557 71 G N -1.346 107.458 108.800 0.006 0.000 2.168 71 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.263 71 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.263 71 G C 0.108 175.010 174.900 0.005 0.000 0.977 71 G CA 0.670 45.773 45.100 0.005 0.000 0.659 71 G HN 0.626 nan 8.290 nan 0.000 0.533 72 R N 0.633 121.136 120.500 0.005 0.000 2.393 72 R HA 0.444 4.784 4.340 -0.000 0.000 0.310 72 R C -2.654 173.649 176.300 0.006 0.000 0.968 72 R CA -1.941 54.161 56.100 0.004 0.000 0.867 72 R CB 1.399 31.700 30.300 0.001 0.000 1.124 72 R HN 0.048 nan 8.270 nan 0.000 0.450 73 P HA 0.031 nan 4.420 nan 0.000 0.267 73 P C -0.693 176.614 177.300 0.011 0.000 1.205 73 P CA 0.204 63.311 63.100 0.011 0.000 0.765 73 P CB 0.861 32.568 31.700 0.012 0.000 0.828 74 S N 1.558 117.267 115.700 0.014 0.000 2.592 74 S HA 0.134 4.604 4.470 -0.000 0.000 0.271 74 S C 0.035 174.654 174.600 0.033 0.000 1.326 74 S CA -0.311 57.894 58.200 0.007 0.000 1.024 74 S CB 0.213 63.414 63.200 0.003 0.000 0.921 74 S HN 0.472 nan 8.310 nan 0.000 0.527 75 D N 1.039 121.462 120.400 0.037 0.000 2.350 75 D HA 0.340 4.980 4.640 -0.000 0.000 0.249 75 D C -0.750 175.676 176.300 0.211 0.000 1.119 75 D CA -0.024 54.048 54.000 0.120 0.000 0.886 75 D CB 0.354 41.255 40.800 0.169 0.000 1.195 75 D HN 0.273 nan 8.370 nan 0.000 0.437 76 L N 3.123 124.459 121.223 0.188 0.000 2.330 76 L HA 0.677 5.017 4.340 -0.000 0.000 0.271 76 L C -0.501 176.460 176.870 0.152 0.000 1.013 76 L CA -1.258 53.693 54.840 0.185 0.000 0.816 76 L CB 1.866 43.987 42.059 0.102 0.000 1.287 76 L HN 0.186 nan 8.230 nan 0.000 0.435 77 V N 1.426 121.424 119.914 0.140 0.000 2.841 77 V HA 0.821 4.940 4.120 -0.000 0.000 0.310 77 V C -0.720 175.429 176.094 0.093 0.000 1.090 77 V CA -0.007 62.313 62.300 0.034 0.000 0.930 77 V CB 2.363 34.112 31.823 -0.124 0.000 1.014 77 V HN 0.985 nan 8.190 nan 0.000 0.425 78 S N 4.285 120.039 115.700 0.089 0.000 2.596 78 S HA 1.018 5.488 4.470 -0.000 0.000 0.270 78 S C -0.748 173.966 174.600 0.189 0.000 1.155 78 S CA -0.163 58.154 58.200 0.195 0.000 0.827 78 S CB 1.822 65.165 63.200 0.239 0.000 1.130 78 S HN 2.251 nan 8.310 nan 0.000 0.467 79 A N 0.490 123.480 122.820 0.283 0.000 2.601 79 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 79 A C -1.712 176.022 177.584 0.249 0.000 1.075 79 A CA -0.687 51.489 52.037 0.232 0.000 0.671 79 A CB 1.521 20.587 19.000 0.111 0.000 1.277 79 A HN 0.969 nan 8.150 nan 0.000 0.417 80 Q N 0.361 120.276 119.800 0.193 0.000 2.337 80 Q HA 0.683 5.023 4.340 -0.000 0.000 0.266 80 Q C -1.949 174.085 176.000 0.057 0.000 1.023 80 Q CA -0.652 55.210 55.803 0.099 0.000 0.829 80 Q CB 2.167 31.002 28.738 0.162 0.000 1.306 80 Q HN 1.191 nan 8.270 nan 0.000 0.449 81 V N 5.679 125.608 119.914 0.027 0.000 2.709 81 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 81 V C -1.349 174.756 176.094 0.019 0.000 1.062 81 V CA -0.612 61.702 62.300 0.024 0.000 0.901 81 V CB 1.865 33.691 31.823 0.005 0.000 1.003 81 V HN 0.807 nan 8.190 nan 0.000 0.425 82 I N 7.111 127.678 120.570 -0.004 0.000 2.436 82 I HA 0.470 4.640 4.170 -0.000 0.000 0.289 82 I C -0.701 175.413 176.117 -0.005 0.000 1.010 82 I CA -0.561 60.715 61.300 -0.039 0.000 1.098 82 I CB 1.768 39.737 38.000 -0.052 0.000 1.266 82 I HN 0.358 nan 8.210 nan 0.000 0.434 83 L N 4.770 125.998 121.223 0.008 0.000 2.325 83 L HA 0.352 4.692 4.340 -0.000 0.000 0.278 83 L C 1.060 177.927 176.870 -0.005 0.000 1.023 83 L CA -0.535 54.316 54.840 0.019 0.000 0.811 83 L CB 1.667 43.767 42.059 0.068 0.000 1.249 83 L HN 0.734 nan 8.230 nan 0.000 0.431 84 T N 2.202 116.755 114.554 -0.002 0.000 3.799 84 T HA -0.266 4.084 4.350 -0.000 0.000 0.358 84 T C 0.957 175.650 174.700 -0.011 0.000 0.759 84 T CA 1.267 63.364 62.100 -0.005 0.000 1.869 84 T CB -1.195 67.671 68.868 -0.003 0.000 1.837 84 T HN 0.894 nan 8.240 nan 0.000 0.762 85 N N -0.686 118.007 118.700 -0.013 0.000 2.708 85 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 85 N C 0.300 175.798 175.510 -0.019 0.000 1.123 85 N CA 2.393 55.436 53.050 -0.011 0.000 0.739 85 N CB -0.719 37.767 38.487 -0.001 0.000 1.113 85 N HN 0.948 nan 8.380 nan 0.000 0.561 86 E N -1.344 118.829 120.200 -0.044 0.000 3.293 86 E HA 0.265 4.615 4.350 -0.000 0.000 0.218 86 E C -0.482 176.028 176.600 -0.150 0.000 1.112 86 E CA -0.198 56.166 56.400 -0.061 0.000 1.642 86 E CB -0.099 29.578 29.700 -0.040 0.000 1.630 86 E HN 0.187 nan 8.360 nan 0.000 0.820 87 L N 2.596 123.718 121.223 -0.167 0.000 2.281 87 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 87 L C -1.411 175.189 176.870 -0.450 0.000 1.074 87 L CA -0.062 54.603 54.840 -0.291 0.000 0.817 87 L CB 0.758 42.725 42.059 -0.153 0.000 1.168 87 L HN 0.109 nan 8.230 nan 0.000 0.434 88 N N 4.577 122.753 118.700 -0.873 0.000 2.362 88 N HA 0.623 5.363 4.740 -0.000 0.000 0.298 88 N C -1.608 173.169 175.510 -1.222 0.000 1.048 88 N CA -0.103 52.270 53.050 -1.129 0.000 0.858 88 N CB 1.234 38.410 38.487 -2.186 0.000 1.218 88 N HN 0.320 nan 8.380 nan 0.000 0.488 89 F N 0.723 120.341 119.950 -0.554 0.000 2.518 89 F HA 0.661 5.188 4.527 0.001 0.000 0.323 89 F C -0.036 175.577 175.800 -0.311 0.000 1.129 89 F CA -1.082 56.715 58.000 -0.339 0.000 0.920 89 F CB 1.664 40.553 39.000 -0.186 0.000 1.160 89 F HN 0.379 nan 8.300 nan 0.000 0.440 90 A N 5.128 127.860 122.820 -0.147 0.000 2.288 90 A HA 0.871 5.191 4.320 -0.000 0.000 0.320 90 A C -1.090 176.333 177.584 -0.269 0.000 1.217 90 A CA -0.541 51.200 52.037 -0.493 0.000 0.840 90 A CB 0.531 18.788 19.000 -1.240 0.000 1.179 90 A HN 0.797 nan 8.150 nan 0.000 0.504 91 L N 2.878 124.061 121.223 -0.068 0.000 2.365 91 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 91 L C -0.908 176.111 176.870 0.249 0.000 1.000 91 L CA -0.942 53.965 54.840 0.111 0.000 0.819 91 L CB 2.056 44.166 42.059 0.086 0.000 1.284 91 L HN 0.404 nan 8.230 nan 0.000 0.418 92 V N 1.238 121.299 119.914 0.245 0.000 2.638 92 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 92 V C 0.227 176.447 176.094 0.210 0.000 1.052 92 V CA -0.484 61.974 62.300 0.262 0.000 0.885 92 V CB 1.871 33.873 31.823 0.299 0.000 0.999 92 V HN 0.882 nan 8.190 nan 0.000 0.424 93 G N 2.154 111.075 108.800 0.201 0.000 2.511 93 G HA2 0.835 4.794 3.960 -0.000 0.000 0.318 93 G HA3 0.835 4.794 3.960 -0.000 0.000 0.318 93 G C -0.644 174.418 174.900 0.271 0.000 1.210 93 G CA -0.316 44.919 45.100 0.224 0.000 0.969 93 G HN 1.079 nan 8.290 nan 0.000 0.484 94 S N -0.828 115.010 115.700 0.231 0.000 2.537 94 S HA 0.650 5.120 4.470 -0.000 0.000 0.270 94 S C -1.512 173.018 174.600 -0.116 0.000 1.142 94 S CA -0.874 57.406 58.200 0.132 0.000 0.870 94 S CB 2.503 65.761 63.200 0.096 0.000 1.112 94 S HN 0.698 nan 8.310 nan 0.000 0.466 95 E N 0.768 120.766 120.200 -0.338 0.000 2.218 95 E HA 0.481 4.830 4.350 -0.000 0.000 0.263 95 E C -0.629 175.825 176.600 -0.245 0.000 0.879 95 E CA -0.556 55.525 56.400 -0.532 0.000 0.762 95 E CB 1.452 30.406 29.700 -1.243 0.000 1.166 95 E HN 0.699 nan 8.360 nan 0.000 0.415 96 D N 2.408 122.711 120.400 -0.161 0.000 2.369 96 D HA 0.246 4.886 4.640 -0.000 0.000 0.211 96 D C 0.720 176.977 176.300 -0.072 0.000 1.077 96 D CA 0.230 54.179 54.000 -0.084 0.000 0.842 96 D CB 0.591 41.363 40.800 -0.046 0.000 0.947 96 D HN 0.399 nan 8.370 nan 0.000 0.509 97 G N -0.374 108.368 108.800 -0.096 0.000 3.187 97 G HA2 0.384 4.343 3.960 -0.000 0.000 0.175 97 G HA3 0.384 4.343 3.960 -0.000 0.000 0.175 97 G C 0.394 175.257 174.900 -0.062 0.000 1.112 97 G CA 0.113 45.175 45.100 -0.063 0.000 0.821 97 G HN 0.141 nan 8.290 nan 0.000 0.636 98 T N -2.001 112.527 114.554 -0.043 0.000 2.975 98 T HA 0.138 4.488 4.350 -0.000 0.000 0.261 98 T C 1.110 175.802 174.700 -0.013 0.000 0.984 98 T CA 1.174 63.261 62.100 -0.022 0.000 0.911 98 T CB 0.456 69.319 68.868 -0.009 0.000 1.127 98 T HN 0.401 nan 8.240 nan 0.000 0.514 99 D N 1.662 122.048 120.400 -0.023 0.000 2.347 99 D HA -0.012 4.628 4.640 -0.000 0.000 0.213 99 D C 0.340 176.652 176.300 0.020 0.000 0.985 99 D CA -0.021 53.977 54.000 -0.002 0.000 0.879 99 D CB -0.758 40.040 40.800 -0.004 0.000 0.919 99 D HN 0.227 nan 8.370 nan 0.000 0.526 100 N N 1.490 120.189 118.700 -0.002 0.000 2.721 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 100 N C 0.130 175.755 175.510 0.191 0.000 1.072 100 N CA 1.209 54.324 53.050 0.107 0.000 0.710 100 N CB -1.505 37.120 38.487 0.229 0.000 0.993 100 N HN 0.626 nan 8.380 nan 0.000 0.547 101 D N -1.332 119.108 120.400 0.067 0.000 2.317 101 D HA -0.132 4.508 4.640 -0.000 0.000 0.211 101 D C 0.726 177.131 176.300 0.176 0.000 0.966 101 D CA 0.325 54.386 54.000 0.102 0.000 0.876 101 D CB -0.403 40.422 40.800 0.041 0.000 0.927 101 D HN 0.529 nan 8.370 nan 0.000 0.519 102 Y N 0.256 120.568 120.300 0.021 0.000 4.324 102 Y HA -0.298 4.251 4.550 -0.003 0.000 0.224 102 Y C 0.712 176.633 175.900 0.035 0.000 1.113 102 Y CA 0.859 58.977 58.100 0.029 0.000 1.887 102 Y CB -2.388 36.089 38.460 0.027 0.000 1.602 102 Y HN 0.360 nan 8.280 nan 0.000 0.654 103 N N -1.767 116.979 118.700 0.077 0.000 2.204 103 N HA 0.044 4.784 4.740 -0.000 0.000 0.219 103 N C 0.667 176.212 175.510 0.058 0.000 1.151 103 N CA 0.603 53.696 53.050 0.071 0.000 0.867 103 N CB 0.161 38.675 38.487 0.046 0.000 1.043 103 N HN 0.244 nan 8.380 nan 0.000 0.516 104 D N 1.028 121.443 120.400 0.025 0.000 2.117 104 D HA 0.003 4.643 4.640 -0.000 0.000 0.198 104 D C 0.218 176.555 176.300 0.061 0.000 0.982 104 D CA 1.139 55.151 54.000 0.021 0.000 0.828 104 D CB 0.121 40.907 40.800 -0.024 0.000 0.967 104 D HN 0.474 nan 8.370 nan 0.000 0.464 105 A N 0.543 123.413 122.820 0.083 0.000 2.356 105 A HA 0.547 4.867 4.320 -0.000 0.000 0.310 105 A C -0.713 176.973 177.584 0.170 0.000 1.075 105 A CA -0.544 51.572 52.037 0.133 0.000 0.746 105 A CB 1.950 21.025 19.000 0.126 0.000 1.221 105 A HN -0.076 nan 8.150 nan 0.000 0.443 106 V N 2.770 122.824 119.914 0.234 0.000 2.459 106 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 106 V C -0.429 175.884 176.094 0.365 0.000 1.029 106 V CA -0.444 62.016 62.300 0.266 0.000 0.874 106 V CB 1.615 33.565 31.823 0.212 0.000 0.985 106 V HN 0.674 nan 8.190 nan 0.000 0.438 107 V N 5.211 125.310 119.914 0.309 0.000 2.588 107 V HA 0.557 4.676 4.120 -0.000 0.000 0.304 107 V C -0.493 175.778 176.094 0.296 0.000 1.042 107 V CA -0.621 61.864 62.300 0.309 0.000 0.877 107 V CB 2.126 34.113 31.823 0.273 0.000 0.996 107 V HN 0.582 nan 8.190 nan 0.000 0.425 108 V N 6.062 126.166 119.914 0.317 0.000 2.487 108 V HA 0.544 4.664 4.120 -0.000 0.000 0.298 108 V C -0.336 175.909 176.094 0.251 0.000 1.028 108 V CA -0.405 62.064 62.300 0.281 0.000 0.860 108 V CB 1.862 33.897 31.823 0.353 0.000 0.991 108 V HN 0.699 nan 8.190 nan 0.000 0.427 109 I N 6.202 126.885 120.570 0.189 0.000 2.404 109 I HA 0.503 4.673 4.170 -0.000 0.000 0.293 109 I C -0.401 175.836 176.117 0.200 0.000 0.992 109 I CA -0.330 61.107 61.300 0.229 0.000 1.149 109 I CB 1.692 39.762 38.000 0.117 0.000 1.315 109 I HN 0.777 nan 8.210 nan 0.000 0.446 110 N N 6.569 125.409 118.700 0.234 0.000 2.225 110 N HA 0.544 5.284 4.740 -0.000 0.000 0.298 110 N C -1.690 173.949 175.510 0.216 0.000 1.076 110 N CA -0.678 52.362 53.050 -0.017 0.000 0.792 110 N CB 2.406 40.785 38.487 -0.181 0.000 1.498 110 N HN 0.736 nan 8.380 nan 0.000 0.474 111 W N -0.165 121.021 121.300 -0.189 0.000 3.066 111 W HA 0.644 5.303 4.660 -0.001 0.000 0.330 111 W C -3.148 173.284 176.519 -0.145 0.000 1.253 111 W CA -1.538 55.751 57.345 -0.093 0.000 1.187 111 W CB 0.350 29.803 29.460 -0.011 0.000 1.434 111 W HN 0.297 nan 8.180 nan 0.000 0.572 112 P HA 0.297 nan 4.420 nan 0.000 0.274 112 P C -0.563 176.796 177.300 0.098 0.000 1.256 112 P CA -0.014 63.209 63.100 0.206 0.000 0.795 112 P CB 1.587 33.373 31.700 0.143 0.000 1.038 113 L N -0.510 120.777 121.223 0.107 0.000 2.376 113 L HA 0.746 5.086 4.340 -0.000 0.000 0.267 113 L C 1.087 177.980 176.870 0.038 0.000 1.035 113 L CA -0.420 54.455 54.840 0.059 0.000 0.800 113 L CB 0.669 42.764 42.059 0.059 0.000 1.290 113 L HN 0.759 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.024 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 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925