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 2gya_1_L DATA FIRST_RESID 3 DATA SEQUENCE HRKSGRQLNR NSSHRQAMFR NMAGSLVRHE IIKTTLPKAK ELRRVVEPLI DATA SEQUENCE TLAKTDSVAN RRLAFARTRD NEIVAKLFNE LGPRFASRAG GYTRILKCGF DATA SEQUENCE RAGDNAPMAY IELV 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.330 175.328 0.004 0.000 0.993 3 H CA 0.000 56.050 56.048 0.003 0.000 1.023 3 H CB 0.000 29.765 29.762 0.004 0.000 1.292 4 R N -0.221 120.190 120.500 -0.147 0.000 3.045 4 R HA 0.370 4.710 4.340 -0.000 0.000 0.245 4 R C -0.230 175.985 176.300 -0.141 0.000 1.333 4 R CA -1.096 54.892 56.100 -0.187 0.000 1.036 4 R CB 0.973 31.242 30.300 -0.051 0.000 1.340 4 R HN 0.575 nan 8.270 nan 0.000 0.488 5 K N 0.404 120.758 120.400 -0.076 0.000 2.213 5 K HA 0.032 4.352 4.320 -0.000 0.000 0.243 5 K C -0.228 176.399 176.600 0.045 0.000 1.085 5 K CA -0.225 56.052 56.287 -0.015 0.000 0.818 5 K CB -0.065 32.428 32.500 -0.012 0.000 1.106 5 K HN 0.536 nan 8.250 nan 0.000 0.520 6 S N -0.845 114.885 115.700 0.049 0.000 2.485 6 S HA 0.427 4.897 4.470 -0.000 0.000 0.312 6 S C 0.606 175.233 174.600 0.045 0.000 1.102 6 S CA -0.512 57.722 58.200 0.057 0.000 1.066 6 S CB -0.049 63.182 63.200 0.052 0.000 1.102 6 S HN 0.743 nan 8.310 nan 0.000 0.519 7 G N 3.105 111.933 108.800 0.047 0.000 2.666 7 G HA2 0.419 4.378 3.960 -0.000 0.000 0.207 7 G HA3 0.419 4.378 3.960 -0.000 0.000 0.207 7 G C 0.602 175.531 174.900 0.048 0.000 1.481 7 G CA -0.919 44.205 45.100 0.040 0.000 1.071 7 G HN 0.817 nan 8.290 nan 0.000 0.572 8 R N -1.066 119.464 120.500 0.050 0.000 2.896 8 R HA 0.246 4.586 4.340 -0.000 0.000 0.258 8 R C -1.027 175.316 176.300 0.073 0.000 1.240 8 R CA 0.098 56.240 56.100 0.070 0.000 1.109 8 R CB -0.233 30.108 30.300 0.068 0.000 1.081 8 R HN 0.316 nan 8.270 nan 0.000 0.562 9 Q N 1.645 121.503 119.800 0.097 0.000 2.786 9 Q HA 0.221 4.561 4.340 -0.000 0.000 0.240 9 Q C -0.912 175.148 176.000 0.098 0.000 0.928 9 Q CA -0.594 55.258 55.803 0.082 0.000 0.721 9 Q CB 1.524 30.304 28.738 0.069 0.000 1.318 9 Q HN 0.515 nan 8.270 nan 0.000 0.474 10 L N 1.306 122.576 121.223 0.077 0.000 2.404 10 L HA 0.246 4.586 4.340 -0.000 0.000 0.277 10 L C 0.867 177.765 176.870 0.046 0.000 1.184 10 L CA 0.077 54.964 54.840 0.079 0.000 1.013 10 L CB -1.156 40.937 42.059 0.056 0.000 1.318 10 L HN 0.287 nan 8.230 nan 0.000 0.435 11 N N 1.611 120.341 118.700 0.050 0.000 2.137 11 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 11 N C 1.468 176.946 175.510 -0.052 0.000 1.017 11 N CA 1.350 54.402 53.050 0.003 0.000 0.859 11 N CB -0.038 38.454 38.487 0.008 0.000 1.002 11 N HN 0.579 nan 8.380 nan 0.000 0.428 12 R N 0.825 121.275 120.500 -0.083 0.000 1.752 12 R HA 0.246 4.586 4.340 -0.000 0.000 0.123 12 R C 0.634 176.898 176.300 -0.060 0.000 1.996 12 R CA 0.352 56.351 56.100 -0.169 0.000 1.800 12 R CB -0.875 29.131 30.300 -0.489 0.000 1.356 12 R HN 0.500 nan 8.270 nan 0.000 0.507 13 N N -1.172 117.516 118.700 -0.020 0.000 2.982 13 N HA 0.117 4.857 4.740 -0.000 0.000 0.319 13 N C 1.002 176.539 175.510 0.046 0.000 1.372 13 N CA -0.258 52.803 53.050 0.018 0.000 0.735 13 N CB -0.144 38.358 38.487 0.025 0.000 1.158 13 N HN 0.118 nan 8.380 nan 0.000 0.505 14 S N 0.022 115.747 115.700 0.043 0.000 2.371 14 S HA -0.030 4.440 4.470 -0.000 0.000 0.219 14 S C 1.987 176.611 174.600 0.040 0.000 1.040 14 S CA 0.727 58.946 58.200 0.032 0.000 0.958 14 S CB -0.449 62.760 63.200 0.015 0.000 0.860 14 S HN 0.638 nan 8.310 nan 0.000 0.487 15 S N 1.221 116.951 115.700 0.049 0.000 2.338 15 S HA -0.189 4.281 4.470 -0.000 0.000 0.218 15 S C 1.979 176.627 174.600 0.079 0.000 1.032 15 S CA 1.166 59.391 58.200 0.042 0.000 0.999 15 S CB -0.704 62.517 63.200 0.035 0.000 0.905 15 S HN 0.619 nan 8.310 nan 0.000 0.439 16 H N 1.701 120.784 119.070 0.021 0.000 2.466 16 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 16 H C 2.205 177.576 175.328 0.072 0.000 1.113 16 H CA 1.688 57.760 56.048 0.040 0.000 1.273 16 H CB -0.216 29.566 29.762 0.033 0.000 1.371 16 H HN 0.326 nan 8.280 nan 0.000 0.528 17 R N 1.293 121.938 120.500 0.243 0.000 2.276 17 R HA -0.044 4.296 4.340 -0.000 0.000 0.196 17 R C 2.015 178.372 176.300 0.094 0.000 0.961 17 R CA 0.665 56.899 56.100 0.222 0.000 1.024 17 R CB -0.315 30.069 30.300 0.140 0.000 0.940 17 R HN 0.496 nan 8.270 nan 0.000 0.480 18 Q N 0.658 120.280 119.800 -0.297 0.000 2.207 18 Q HA -0.194 4.146 4.340 -0.000 0.000 0.215 18 Q C 0.554 176.495 176.000 -0.098 0.000 1.006 18 Q CA 2.076 57.719 55.803 -0.267 0.000 0.903 18 Q CB -0.213 28.438 28.738 -0.144 0.000 0.947 18 Q HN 0.449 nan 8.270 nan 0.000 0.414 19 A N -0.428 122.376 122.820 -0.028 0.000 2.325 19 A HA 0.163 4.483 4.320 -0.000 0.000 0.260 19 A C 1.046 178.733 177.584 0.172 0.000 1.133 19 A CA 0.428 52.485 52.037 0.033 0.000 0.801 19 A CB 0.380 19.364 19.000 -0.026 0.000 1.092 19 A HN 0.654 nan 8.150 nan 0.000 0.504 20 M N -2.750 116.906 119.600 0.093 0.000 2.822 20 M HA -0.239 4.240 4.480 -0.000 0.000 0.153 20 M C 0.813 177.192 176.300 0.133 0.000 0.689 20 M CA 2.239 57.595 55.300 0.092 0.000 0.586 20 M CB -2.030 30.650 32.600 0.132 0.000 2.147 20 M HN 0.690 nan 8.290 nan 0.000 0.262 21 F N 0.913 120.846 119.950 -0.028 0.000 2.118 21 F HA 0.071 4.598 4.527 0.000 0.000 0.293 21 F C 1.377 177.159 175.800 -0.029 0.000 1.102 21 F CA 1.039 59.028 58.000 -0.018 0.000 1.247 21 F CB -0.546 38.445 39.000 -0.015 0.000 1.017 21 F HN 0.086 nan 8.300 nan 0.000 0.475 22 R N 1.913 122.519 120.500 0.177 0.000 2.489 22 R HA 0.140 4.480 4.340 -0.000 0.000 0.287 22 R C -0.369 175.948 176.300 0.027 0.000 1.053 22 R CA -0.790 55.344 56.100 0.056 0.000 1.036 22 R CB -1.371 28.935 30.300 0.010 0.000 0.966 22 R HN 0.430 nan 8.270 nan 0.000 0.432 23 N N 1.767 120.466 118.700 -0.001 0.000 4.172 23 N HA -0.215 4.525 4.740 -0.000 0.000 0.321 23 N C -0.655 174.848 175.510 -0.012 0.000 2.200 23 N CA 0.405 53.447 53.050 -0.012 0.000 2.916 23 N CB -0.220 38.255 38.487 -0.019 0.000 0.314 23 N HN 0.551 nan 8.380 nan 0.000 0.698 24 M N -1.398 118.191 119.600 -0.019 0.000 2.939 24 M HA -0.275 4.205 4.480 -0.000 0.000 0.202 24 M C 0.440 176.722 176.300 -0.029 0.000 0.592 24 M CA 1.778 57.059 55.300 -0.031 0.000 0.749 24 M CB -1.812 30.756 32.600 -0.053 0.000 2.692 24 M HN 0.805 nan 8.290 nan 0.000 0.382 25 A N -2.045 120.770 122.820 -0.008 0.000 1.895 25 A HA 0.723 5.043 4.320 -0.000 0.000 0.198 25 A C 1.721 179.312 177.584 0.012 0.000 1.709 25 A CA 0.471 52.511 52.037 0.005 0.000 1.194 25 A CB -0.289 18.723 19.000 0.019 0.000 1.260 25 A HN 0.691 nan 8.150 nan 0.000 0.441 26 G N -0.570 108.235 108.800 0.009 0.000 2.838 26 G HA2 0.157 4.117 3.960 -0.000 0.000 0.210 26 G HA3 0.157 4.117 3.960 -0.000 0.000 0.210 26 G C 1.434 176.358 174.900 0.040 0.000 1.153 26 G CA 1.321 46.433 45.100 0.020 0.000 0.778 26 G HN 0.464 nan 8.290 nan 0.000 0.539 27 S N 0.558 116.274 115.700 0.027 0.000 2.414 27 S HA 0.037 4.507 4.470 -0.000 0.000 0.227 27 S C 1.756 176.392 174.600 0.061 0.000 1.022 27 S CA 0.256 58.478 58.200 0.035 0.000 0.958 27 S CB -0.262 62.936 63.200 -0.003 0.000 0.797 27 S HN 0.371 nan 8.310 nan 0.000 0.493 28 L N 0.421 121.668 121.223 0.040 0.000 2.990 28 L HA 0.618 4.958 4.340 -0.000 0.000 0.231 28 L C 0.504 177.394 176.870 0.033 0.000 1.341 28 L CA -0.303 54.558 54.840 0.035 0.000 1.208 28 L CB 0.621 42.689 42.059 0.015 0.000 1.571 28 L HN 0.167 nan 8.230 nan 0.000 0.453 29 V N -0.073 119.873 119.914 0.052 0.000 3.210 29 V HA -0.046 4.074 4.120 -0.000 0.000 0.251 29 V C 2.036 178.159 176.094 0.049 0.000 1.795 29 V CA 0.824 63.147 62.300 0.039 0.000 0.999 29 V CB 0.198 32.044 31.823 0.037 0.000 0.941 29 V HN 0.734 nan 8.190 nan 0.000 0.358 30 R N 0.061 120.620 120.500 0.099 0.000 2.112 30 R HA 0.209 4.549 4.340 -0.000 0.000 0.216 30 R C 0.209 176.522 176.300 0.022 0.000 1.080 30 R CA 0.994 57.168 56.100 0.124 0.000 0.996 30 R CB -0.088 30.375 30.300 0.272 0.000 0.902 30 R HN 0.581 nan 8.270 nan 0.000 0.449 31 H N 0.967 120.045 119.070 0.014 0.000 2.840 31 H HA 0.115 4.671 4.556 0.000 0.000 0.340 31 H C -0.826 174.511 175.328 0.015 0.000 1.004 31 H CA -0.898 55.159 56.048 0.015 0.000 1.288 31 H CB 1.799 31.571 29.762 0.016 0.000 1.607 31 H HN 0.312 nan 8.280 nan 0.000 0.522 32 E N 2.858 123.112 120.200 0.090 0.000 2.381 32 E HA 0.100 4.450 4.350 -0.000 0.000 0.198 32 E C -0.564 176.086 176.600 0.084 0.000 1.204 32 E CA 0.416 56.853 56.400 0.061 0.000 0.998 32 E CB -0.392 29.327 29.700 0.031 0.000 1.080 32 E HN 0.282 nan 8.360 nan 0.000 0.481 33 I N 0.688 121.327 120.570 0.116 0.000 2.644 33 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 33 I C -0.912 175.259 176.117 0.091 0.000 1.180 33 I CA -0.720 60.654 61.300 0.122 0.000 1.040 33 I CB 1.836 39.910 38.000 0.123 0.000 1.255 33 I HN 0.004 nan 8.210 nan 0.000 0.422 34 I N 4.756 125.379 120.570 0.087 0.000 3.095 34 I HA 0.562 4.732 4.170 -0.000 0.000 0.310 34 I C -0.832 175.325 176.117 0.066 0.000 1.196 34 I CA -0.744 60.586 61.300 0.048 0.000 0.985 34 I CB 2.326 40.339 38.000 0.022 0.000 1.250 34 I HN 0.333 nan 8.210 nan 0.000 0.446 35 K N 2.114 122.535 120.400 0.036 0.000 2.740 35 K HA 0.464 4.784 4.320 -0.000 0.000 0.246 35 K C -0.597 176.017 176.600 0.023 0.000 1.021 35 K CA -0.434 55.878 56.287 0.042 0.000 1.021 35 K CB 1.806 34.327 32.500 0.036 0.000 1.233 35 K HN 0.851 nan 8.250 nan 0.000 0.497 36 T N -1.821 112.745 114.554 0.021 0.000 2.281 36 T HA 0.315 4.665 4.350 -0.000 0.000 0.180 36 T C 1.117 175.830 174.700 0.022 0.000 0.683 36 T CA 0.743 62.849 62.100 0.010 0.000 1.735 36 T CB 0.137 68.999 68.868 -0.011 0.000 3.036 36 T HN 0.477 nan 8.240 nan 0.000 0.399 37 T N -0.806 113.758 114.554 0.017 0.000 2.478 37 T HA 0.497 4.847 4.350 -0.000 0.000 0.192 37 T C 0.777 175.493 174.700 0.026 0.000 0.724 37 T CA -0.421 61.696 62.100 0.027 0.000 1.389 37 T CB -0.153 68.727 68.868 0.020 0.000 1.952 37 T HN 0.191 nan 8.240 nan 0.000 0.437 38 L N 0.547 121.782 121.223 0.021 0.000 2.471 38 L HA 0.424 4.764 4.340 -0.000 0.000 0.186 38 L C -1.365 175.507 176.870 0.004 0.000 1.191 38 L CA 0.161 55.012 54.840 0.019 0.000 0.835 38 L CB -1.635 40.438 42.059 0.024 0.000 1.092 38 L HN 0.357 nan 8.230 nan 0.000 0.495 39 P HA -0.040 nan 4.420 nan 0.000 0.258 39 P C 0.194 177.476 177.300 -0.031 0.000 1.319 39 P CA 0.215 63.312 63.100 -0.006 0.000 0.785 39 P CB -0.305 31.399 31.700 0.006 0.000 1.252 40 K N 0.386 120.770 120.400 -0.028 0.000 2.583 40 K HA -0.128 4.192 4.320 -0.000 0.000 0.234 40 K C 1.214 177.759 176.600 -0.092 0.000 0.679 40 K CA 1.231 57.491 56.287 -0.044 0.000 0.855 40 K CB -1.181 31.307 32.500 -0.020 0.000 0.335 40 K HN -0.084 nan 8.250 nan 0.000 1.043 41 A N 1.238 124.010 122.820 -0.080 0.000 2.346 41 A HA -0.001 4.319 4.320 -0.000 0.000 0.242 41 A C 1.653 179.187 177.584 -0.083 0.000 1.323 41 A CA 0.133 52.108 52.037 -0.103 0.000 0.940 41 A CB -0.547 18.412 19.000 -0.069 0.000 0.943 41 A HN 0.596 nan 8.150 nan 0.000 0.501 42 K N 0.863 121.218 120.400 -0.074 0.000 2.167 42 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 42 K C 0.673 177.250 176.600 -0.037 0.000 1.052 42 K CA 1.809 58.073 56.287 -0.039 0.000 0.956 42 K CB -0.087 32.400 32.500 -0.022 0.000 0.735 42 K HN 0.453 nan 8.250 nan 0.000 0.451 43 E N 0.633 120.772 120.200 -0.101 0.000 2.474 43 E HA 0.114 4.464 4.350 -0.000 0.000 0.195 43 E C 1.773 178.242 176.600 -0.218 0.000 1.039 43 E CA 0.208 56.546 56.400 -0.104 0.000 0.881 43 E CB -0.221 29.414 29.700 -0.108 0.000 0.970 43 E HN 0.256 nan 8.360 nan 0.000 0.486 44 L N 0.097 121.182 121.223 -0.229 0.000 2.529 44 L HA 0.232 4.572 4.340 -0.000 0.000 0.223 44 L C 1.933 178.786 176.870 -0.028 0.000 1.113 44 L CA -0.094 54.632 54.840 -0.190 0.000 0.861 44 L CB 0.060 42.003 42.059 -0.194 0.000 1.012 44 L HN 0.035 nan 8.230 nan 0.000 0.461 45 R N 0.224 120.735 120.500 0.018 0.000 2.189 45 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 45 R C 2.074 178.484 176.300 0.183 0.000 1.074 45 R CA 0.718 56.911 56.100 0.155 0.000 0.991 45 R CB -0.152 30.226 30.300 0.129 0.000 0.883 45 R HN 0.355 nan 8.270 nan 0.000 0.457 46 R N 0.935 121.478 120.500 0.072 0.000 2.112 46 R HA -0.051 4.289 4.340 -0.000 0.000 0.216 46 R C 2.242 178.554 176.300 0.020 0.000 1.080 46 R CA 0.876 56.997 56.100 0.034 0.000 0.996 46 R CB -0.025 30.325 30.300 0.082 0.000 0.902 46 R HN 0.094 nan 8.270 nan 0.000 0.449 47 V N -0.599 119.355 119.914 0.066 0.000 2.453 47 V HA -0.066 4.054 4.120 -0.000 0.000 0.252 47 V C 1.085 177.186 176.094 0.011 0.000 1.068 47 V CA 1.357 63.708 62.300 0.085 0.000 1.070 47 V CB -0.539 31.338 31.823 0.091 0.000 0.664 47 V HN 0.061 nan 8.190 nan 0.000 0.461 48 V N 2.151 122.055 119.914 -0.016 0.000 2.328 48 V HA 0.660 4.780 4.120 -0.000 0.000 0.278 48 V C -0.009 175.894 176.094 -0.317 0.000 1.021 48 V CA 0.131 62.390 62.300 -0.068 0.000 0.838 48 V CB 0.269 32.123 31.823 0.052 0.000 0.999 48 V HN 1.049 nan 8.190 nan 0.000 0.447 49 E N 5.199 125.186 120.200 -0.355 0.000 2.987 49 E HA -0.098 4.252 4.350 -0.000 0.000 0.173 49 E C -2.724 173.658 176.600 -0.363 0.000 1.485 49 E CA 0.201 56.286 56.400 -0.525 0.000 0.733 49 E CB -1.475 27.457 29.700 -1.280 0.000 1.105 49 E HN 0.597 nan 8.360 nan 0.000 0.390 50 P HA 0.097 nan 4.420 nan 0.000 0.267 50 P C 0.547 177.786 177.300 -0.102 0.000 1.201 50 P CA 0.070 63.100 63.100 -0.116 0.000 0.775 50 P CB 0.425 32.093 31.700 -0.055 0.000 0.854 51 L N -1.578 119.603 121.223 -0.069 0.000 2.018 51 L HA -0.086 4.254 4.340 -0.000 0.000 0.486 51 L C 0.062 176.892 176.870 -0.067 0.000 0.754 51 L CA 0.933 55.752 54.840 -0.036 0.000 2.525 51 L CB -1.966 40.078 42.059 -0.025 0.000 1.088 51 L HN 0.494 nan 8.230 nan 0.000 0.579 52 I N -2.489 118.007 120.570 -0.123 0.000 2.769 52 I HA 0.720 4.890 4.170 -0.000 0.000 0.298 52 I C -0.190 175.854 176.117 -0.121 0.000 1.128 52 I CA -0.249 60.955 61.300 -0.159 0.000 1.031 52 I CB 2.547 40.424 38.000 -0.205 0.000 1.235 52 I HN 0.141 nan 8.210 nan 0.000 0.423 53 T N 6.809 121.305 114.554 -0.096 0.000 0.609 53 T HA -0.057 4.293 4.350 -0.000 0.000 0.766 53 T C 0.099 174.782 174.700 -0.028 0.000 0.991 53 T CA 0.263 62.335 62.100 -0.048 0.000 4.041 53 T CB -0.520 68.321 68.868 -0.044 0.000 2.283 53 T HN 1.218 nan 8.240 nan 0.000 0.395 54 L N -1.018 120.207 121.223 0.004 0.000 3.853 54 L HA -0.214 4.126 4.340 -0.000 0.000 0.416 54 L C 1.359 178.283 176.870 0.090 0.000 0.766 54 L CA 2.073 56.937 54.840 0.040 0.000 2.383 54 L CB -2.225 39.852 42.059 0.030 0.000 1.276 54 L HN 1.304 nan 8.230 nan 0.000 0.597 55 A N -1.817 121.019 122.820 0.028 0.000 2.671 55 A HA 0.261 4.581 4.320 -0.000 0.000 0.265 55 A C 1.469 178.844 177.584 -0.350 0.000 1.148 55 A CA 0.679 52.705 52.037 -0.018 0.000 0.977 55 A CB 0.492 19.431 19.000 -0.101 0.000 1.242 55 A HN 0.142 nan 8.150 nan 0.000 0.591 56 K N 1.638 121.960 120.400 -0.131 0.000 1.984 56 K HA -0.005 4.315 4.320 -0.000 0.000 0.219 56 K C 1.007 177.579 176.600 -0.046 0.000 1.033 56 K CA 2.006 58.228 56.287 -0.108 0.000 0.983 56 K CB -0.744 31.741 32.500 -0.024 0.000 0.762 56 K HN 0.406 nan 8.250 nan 0.000 0.445 57 T N 1.359 115.934 114.554 0.036 0.000 2.870 57 T HA 0.110 4.460 4.350 -0.000 0.000 0.300 57 T C -0.256 174.541 174.700 0.163 0.000 0.989 57 T CA -0.724 61.424 62.100 0.079 0.000 1.139 57 T CB 0.379 69.283 68.868 0.060 0.000 0.920 57 T HN 0.413 nan 8.240 nan 0.000 0.537 58 D N 2.384 122.905 120.400 0.201 0.000 2.417 58 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 58 D C 0.099 176.473 176.300 0.124 0.000 1.166 58 D CA -0.415 53.729 54.000 0.240 0.000 0.881 58 D CB 0.746 41.668 40.800 0.204 0.000 1.164 58 D HN 0.763 nan 8.370 nan 0.000 0.467 59 S N 0.737 116.496 115.700 0.099 0.000 2.703 59 S HA 0.192 4.662 4.470 -0.000 0.000 0.273 59 S C 0.392 175.004 174.600 0.020 0.000 1.178 59 S CA -0.289 57.942 58.200 0.051 0.000 0.838 59 S CB 1.160 64.394 63.200 0.057 0.000 1.178 59 S HN 0.284 nan 8.310 nan 0.000 0.494 60 V N 0.817 120.738 119.914 0.011 0.000 2.244 60 V HA 0.275 4.395 4.120 -0.000 0.000 0.244 60 V C 1.694 177.791 176.094 0.006 0.000 1.042 60 V CA 2.059 64.357 62.300 -0.004 0.000 1.006 60 V CB -0.899 30.922 31.823 -0.004 0.000 0.641 60 V HN 1.304 nan 8.190 nan 0.000 0.446 61 A N 0.475 123.308 122.820 0.020 0.000 3.117 61 A HA 0.367 4.687 4.320 -0.000 0.000 0.255 61 A C 0.813 178.427 177.584 0.050 0.000 1.583 61 A CA 0.058 52.112 52.037 0.028 0.000 1.234 61 A CB -0.761 18.254 19.000 0.024 0.000 1.076 61 A HN 0.675 nan 8.150 nan 0.000 0.653 62 N N -0.387 118.354 118.700 0.068 0.000 3.225 62 N HA 0.009 4.749 4.740 -0.000 0.000 0.250 62 N C 1.713 177.320 175.510 0.162 0.000 0.980 62 N CA 0.108 53.233 53.050 0.125 0.000 1.117 62 N CB -0.207 38.388 38.487 0.179 0.000 1.488 62 N HN 0.443 nan 8.380 nan 0.000 0.833 63 R N 1.919 122.484 120.500 0.108 0.000 2.152 63 R HA 0.067 4.407 4.340 -0.000 0.000 0.232 63 R C 1.204 177.530 176.300 0.044 0.000 1.117 63 R CA 0.896 57.002 56.100 0.009 0.000 0.981 63 R CB -0.077 29.972 30.300 -0.419 0.000 0.870 63 R HN 0.054 nan 8.270 nan 0.000 0.451 64 R N 0.817 121.335 120.500 0.030 0.000 2.249 64 R HA -0.090 4.250 4.340 -0.000 0.000 0.230 64 R C 2.039 178.390 176.300 0.085 0.000 1.121 64 R CA 0.654 56.781 56.100 0.045 0.000 0.997 64 R CB -0.639 29.674 30.300 0.022 0.000 0.867 64 R HN 0.356 nan 8.270 nan 0.000 0.465 65 L N -0.544 120.735 121.223 0.094 0.000 2.298 65 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 65 L C 2.043 178.977 176.870 0.108 0.000 1.084 65 L CA 0.704 55.597 54.840 0.088 0.000 0.816 65 L CB -0.214 41.890 42.059 0.075 0.000 0.967 65 L HN 0.082 nan 8.230 nan 0.000 0.460 66 A N 0.480 123.392 122.820 0.154 0.000 1.834 66 A HA -0.290 4.030 4.320 -0.000 0.000 0.216 66 A C 1.210 178.884 177.584 0.150 0.000 1.203 66 A CA 1.232 53.375 52.037 0.177 0.000 0.621 66 A CB -1.043 18.129 19.000 0.287 0.000 0.841 66 A HN 0.387 nan 8.150 nan 0.000 0.446 67 F N 0.290 120.262 119.950 0.036 0.000 2.678 67 F HA 0.438 4.965 4.527 -0.000 0.000 0.358 67 F C 0.957 176.766 175.800 0.014 0.000 1.256 67 F CA -0.054 57.957 58.000 0.019 0.000 1.278 67 F CB -0.159 38.839 39.000 -0.003 0.000 1.681 67 F HN 0.272 nan 8.300 nan 0.000 0.661 68 A N 2.633 125.468 122.820 0.024 0.000 1.792 68 A HA 0.188 4.508 4.320 -0.000 0.000 0.189 68 A C 1.923 179.478 177.584 -0.048 0.000 1.926 68 A CA -0.252 51.803 52.037 0.029 0.000 1.493 68 A CB 0.250 19.290 19.000 0.067 0.000 1.554 68 A HN 0.306 nan 8.150 nan 0.000 0.340 69 R N 0.922 121.393 120.500 -0.048 0.000 2.175 69 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 69 R C 0.202 176.448 176.300 -0.090 0.000 1.018 69 R CA 1.518 57.591 56.100 -0.046 0.000 1.029 69 R CB -0.394 29.901 30.300 -0.008 0.000 0.959 69 R HN 0.595 nan 8.270 nan 0.000 0.480 70 T N -0.335 114.132 114.554 -0.145 0.000 2.821 70 T HA 0.435 4.785 4.350 -0.000 0.000 0.307 70 T C -0.001 174.402 174.700 -0.494 0.000 1.034 70 T CA -0.745 61.235 62.100 -0.200 0.000 0.953 70 T CB 1.308 70.119 68.868 -0.096 0.000 0.968 70 T HN -0.071 nan 8.240 nan 0.000 0.462 71 R N 3.711 123.922 120.500 -0.481 0.000 2.608 71 R HA 0.439 4.779 4.340 -0.000 0.000 0.277 71 R C -0.944 175.088 176.300 -0.447 0.000 1.341 71 R CA -0.459 55.201 56.100 -0.734 0.000 1.199 71 R CB -0.370 29.720 30.300 -0.351 0.000 1.156 71 R HN 0.886 nan 8.270 nan 0.000 0.558 72 D N -0.831 119.293 120.400 -0.461 0.000 2.687 72 D HA -0.067 4.573 4.640 -0.000 0.000 0.213 72 D C -0.331 176.185 176.300 0.360 0.000 1.218 72 D CA -0.758 53.287 54.000 0.076 0.000 0.768 72 D CB 0.326 41.135 40.800 0.016 0.000 1.855 72 D HN 0.008 nan 8.370 nan 0.000 0.508 73 N N 0.678 119.602 118.700 0.374 0.000 2.415 73 N HA -0.068 4.672 4.740 -0.000 0.000 0.176 73 N C 0.702 176.297 175.510 0.142 0.000 1.042 73 N CA 0.843 54.043 53.050 0.250 0.000 0.902 73 N CB 0.447 39.000 38.487 0.110 0.000 0.986 73 N HN 0.454 nan 8.380 nan 0.000 0.447 74 E N 0.726 120.998 120.200 0.121 0.000 2.015 74 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 74 E C 1.297 177.950 176.600 0.088 0.000 0.991 74 E CA 1.181 57.632 56.400 0.085 0.000 0.802 74 E CB -0.320 29.423 29.700 0.072 0.000 0.759 74 E HN 0.558 nan 8.360 nan 0.000 0.447 75 I N -1.506 119.121 120.570 0.094 0.000 3.832 75 I HA 0.187 4.357 4.170 -0.000 0.000 0.324 75 I C 0.860 177.050 176.117 0.122 0.000 1.447 75 I CA 0.124 61.480 61.300 0.092 0.000 1.242 75 I CB 0.799 38.844 38.000 0.075 0.000 1.212 75 I HN -0.082 nan 8.210 nan 0.000 0.415 76 V N 0.056 120.064 119.914 0.157 0.000 3.497 76 V HA 0.479 4.599 4.120 -0.000 0.000 0.272 76 V C 2.027 178.247 176.094 0.209 0.000 1.474 76 V CA 1.053 63.479 62.300 0.210 0.000 1.025 76 V CB 0.934 32.905 31.823 0.247 0.000 0.820 76 V HN 0.487 nan 8.190 nan 0.000 0.437 77 A N -0.374 122.533 122.820 0.144 0.000 2.014 77 A HA 0.209 4.529 4.320 -0.000 0.000 0.210 77 A C 1.709 179.397 177.584 0.173 0.000 1.188 77 A CA 0.457 52.555 52.037 0.101 0.000 0.731 77 A CB -0.069 18.958 19.000 0.044 0.000 0.858 77 A HN 0.314 nan 8.150 nan 0.000 0.464 78 K N -0.109 120.379 120.400 0.146 0.000 2.505 78 K HA 0.164 4.484 4.320 -0.000 0.000 0.192 78 K C 0.999 177.677 176.600 0.130 0.000 1.025 78 K CA 0.155 56.513 56.287 0.117 0.000 1.086 78 K CB 0.075 32.617 32.500 0.069 0.000 0.840 78 K HN 0.411 nan 8.250 nan 0.000 0.514 79 L N -0.384 120.972 121.223 0.222 0.000 2.416 79 L HA 0.256 4.596 4.340 -0.000 0.000 0.216 79 L C -0.095 176.786 176.870 0.019 0.000 1.098 79 L CA 0.853 55.769 54.840 0.126 0.000 0.840 79 L CB 0.175 42.349 42.059 0.191 0.000 0.981 79 L HN -0.173 nan 8.230 nan 0.000 0.462 80 F N -0.864 119.102 119.950 0.027 0.000 2.541 80 F HA 0.331 4.858 4.527 -0.000 0.000 0.331 80 F C 1.399 177.215 175.800 0.027 0.000 1.057 80 F CA -1.083 56.935 58.000 0.029 0.000 0.975 80 F CB 0.394 39.411 39.000 0.028 0.000 1.246 80 F HN -0.042 nan 8.300 nan 0.000 0.484 81 N N 0.650 119.478 118.700 0.212 0.000 2.678 81 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 81 N C -1.110 174.453 175.510 0.089 0.000 1.136 81 N CA 1.514 54.639 53.050 0.126 0.000 0.757 81 N CB -0.564 37.992 38.487 0.114 0.000 1.135 81 N HN 0.623 nan 8.380 nan 0.000 0.565 82 E N -1.859 118.389 120.200 0.080 0.000 2.650 82 E HA 0.205 4.555 4.350 -0.000 0.000 0.297 82 E C 0.030 176.648 176.600 0.030 0.000 1.131 82 E CA -0.250 56.182 56.400 0.053 0.000 0.913 82 E CB 0.021 29.752 29.700 0.052 0.000 1.181 82 E HN 0.080 nan 8.360 nan 0.000 0.440 83 L N 0.494 121.730 121.223 0.021 0.000 4.179 83 L HA -0.208 4.132 4.340 -0.000 0.000 0.418 83 L C 0.486 177.337 176.870 -0.031 0.000 1.168 83 L CA 1.898 56.733 54.840 -0.009 0.000 0.972 83 L CB -1.749 40.288 42.059 -0.036 0.000 2.005 83 L HN 0.816 nan 8.230 nan 0.000 0.935 84 G N -1.640 107.161 108.800 0.002 0.000 2.308 84 G HA2 0.275 4.235 3.960 -0.000 0.000 0.182 84 G HA3 0.275 4.235 3.960 -0.000 0.000 0.182 84 G C -2.904 171.992 174.900 -0.008 0.000 1.488 84 G CA -0.435 44.652 45.100 -0.022 0.000 1.144 84 G HN -0.001 nan 8.290 nan 0.000 0.608 85 P HA 0.301 nan 4.420 nan 0.000 0.269 85 P C 0.351 177.686 177.300 0.059 0.000 1.252 85 P CA -0.042 63.086 63.100 0.047 0.000 0.780 85 P CB 1.098 32.824 31.700 0.043 0.000 0.829 86 R N 1.802 122.357 120.500 0.091 0.000 2.170 86 R HA 0.106 4.446 4.340 -0.000 0.000 0.153 86 R C -0.022 176.401 176.300 0.205 0.000 0.724 86 R CA -0.077 56.089 56.100 0.111 0.000 1.379 86 R CB 0.099 30.456 30.300 0.094 0.000 1.439 86 R HN 0.286 nan 8.270 nan 0.000 0.456 87 F N 1.418 121.359 119.950 -0.015 0.000 2.835 87 F HA 0.439 4.966 4.527 0.000 0.000 0.342 87 F C 1.348 177.141 175.800 -0.012 0.000 1.202 87 F CA -0.328 57.666 58.000 -0.010 0.000 1.240 87 F CB 0.346 39.341 39.000 -0.008 0.000 1.005 87 F HN 0.019 nan 8.300 nan 0.000 0.507 88 A N -0.035 122.798 122.820 0.022 0.000 1.912 88 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 88 A C 1.825 179.365 177.584 -0.073 0.000 1.309 88 A CA 2.257 54.284 52.037 -0.015 0.000 0.726 88 A CB -1.190 17.800 19.000 -0.016 0.000 0.840 88 A HN 0.261 nan 8.150 nan 0.000 0.473 89 S N 0.496 116.126 115.700 -0.117 0.000 3.149 89 S HA 0.368 4.838 4.470 -0.000 0.000 0.228 89 S C -0.341 174.123 174.600 -0.227 0.000 1.393 89 S CA -0.270 57.852 58.200 -0.129 0.000 1.224 89 S CB -0.296 62.850 63.200 -0.091 0.000 1.112 89 S HN 0.379 nan 8.310 nan 0.000 0.502 90 R N 1.851 122.135 120.500 -0.361 0.000 2.500 90 R HA 0.490 4.830 4.340 -0.000 0.000 0.299 90 R C -0.799 175.289 176.300 -0.353 0.000 1.038 90 R CA -0.444 55.313 56.100 -0.572 0.000 0.903 90 R CB 1.154 30.648 30.300 -1.342 0.000 1.177 90 R HN 0.291 nan 8.270 nan 0.000 0.455 91 A N 1.703 124.453 122.820 -0.116 0.000 2.289 91 A HA 0.695 5.015 4.320 -0.000 0.000 0.298 91 A C 0.765 178.443 177.584 0.156 0.000 1.208 91 A CA 0.420 52.487 52.037 0.049 0.000 0.845 91 A CB 0.477 19.491 19.000 0.023 0.000 1.125 91 A HN 0.897 nan 8.150 nan 0.000 0.517 92 G N 1.532 110.511 108.800 0.298 0.000 2.806 92 G HA2 0.291 4.251 3.960 -0.000 0.000 0.236 92 G HA3 0.291 4.251 3.960 -0.000 0.000 0.236 92 G C 1.332 176.535 174.900 0.504 0.000 1.387 92 G CA 0.701 46.022 45.100 0.368 0.000 0.884 92 G HN 2.732 nan 8.290 nan 0.000 0.560 93 G N -1.983 107.049 108.800 0.387 0.000 2.189 93 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.267 93 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.267 93 G C 1.341 176.312 174.900 0.118 0.000 0.975 93 G CA 1.888 47.109 45.100 0.201 0.000 0.644 93 G HN 2.496 nan 8.290 nan 0.000 0.537 94 Y N 0.231 120.537 120.300 0.010 0.000 1.967 94 Y HA -0.103 4.447 4.550 -0.000 0.000 0.255 94 Y C 1.702 177.380 175.900 -0.371 0.000 1.197 94 Y CA 2.429 60.177 58.100 -0.587 0.000 1.088 94 Y CB -1.438 36.775 38.460 -0.411 0.000 0.917 94 Y HN 1.018 nan 8.280 nan 0.000 0.497 95 T N -0.708 113.197 114.554 -1.082 0.000 3.223 95 T HA 0.505 4.855 4.350 -0.000 0.000 0.334 95 T C -0.449 173.826 174.700 -0.708 0.000 0.940 95 T CA -1.095 60.627 62.100 -0.630 0.000 1.272 95 T CB 1.161 69.863 68.868 -0.277 0.000 0.982 95 T HN 0.800 nan 8.240 nan 0.000 0.512 96 R N 2.663 122.851 120.500 -0.520 0.000 2.602 96 R HA 0.825 5.165 4.340 -0.000 0.000 0.237 96 R C -0.824 175.311 176.300 -0.276 0.000 1.219 96 R CA -0.961 54.918 56.100 -0.368 0.000 1.121 96 R CB 0.591 30.730 30.300 -0.269 0.000 1.408 96 R HN 0.516 nan 8.270 nan 0.000 0.559 97 I N 0.282 120.713 120.570 -0.232 0.000 2.763 97 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 97 I C -1.835 174.157 176.117 -0.208 0.000 1.610 97 I CA -0.924 60.207 61.300 -0.281 0.000 1.002 97 I CB 2.154 39.962 38.000 -0.320 0.000 1.416 97 I HN 0.480 nan 8.210 nan 0.000 0.479 98 L N 4.797 125.885 121.223 -0.225 0.000 2.334 98 L HA 0.498 4.838 4.340 -0.000 0.000 0.275 98 L C 0.305 177.143 176.870 -0.054 0.000 1.036 98 L CA -0.485 54.289 54.840 -0.110 0.000 0.807 98 L CB 0.899 42.914 42.059 -0.073 0.000 1.231 98 L HN 0.525 nan 8.230 nan 0.000 0.438 99 K N 1.079 121.472 120.400 -0.011 0.000 2.393 99 K HA 0.164 4.484 4.320 -0.000 0.000 0.264 99 K C -0.516 176.125 176.600 0.069 0.000 0.979 99 K CA 0.437 56.740 56.287 0.027 0.000 0.893 99 K CB 0.273 32.785 32.500 0.021 0.000 0.967 99 K HN 0.720 nan 8.250 nan 0.000 0.521 100 C N 1.689 121.029 119.300 0.067 0.000 3.082 100 C HA 0.696 5.156 4.460 -0.000 0.000 0.324 100 C C 0.234 175.213 174.990 -0.019 0.000 1.210 100 C CA -0.191 58.858 59.018 0.051 0.000 1.366 100 C CB 0.486 28.294 27.740 0.112 0.000 1.756 100 C HN 0.996 nan 8.230 nan 0.000 0.485 101 G N 3.443 112.179 108.800 -0.107 0.000 2.368 101 G HA2 0.372 4.332 3.960 -0.000 0.000 0.233 101 G HA3 0.372 4.332 3.960 -0.000 0.000 0.233 101 G C -0.131 174.637 174.900 -0.220 0.000 1.267 101 G CA 0.126 45.059 45.100 -0.278 0.000 0.873 101 G HN 1.100 nan 8.290 nan 0.000 0.539 102 F N 0.941 120.894 119.950 0.005 0.000 2.563 102 F HA 0.429 4.956 4.527 0.000 0.000 0.363 102 F C 0.920 176.719 175.800 -0.002 0.000 1.123 102 F CA -1.128 56.873 58.000 0.003 0.000 1.307 102 F CB 0.322 39.323 39.000 0.001 0.000 1.115 102 F HN 0.390 nan 8.300 nan 0.000 0.592 103 R N 1.671 122.316 120.500 0.242 0.000 2.531 103 R HA 0.714 5.054 4.340 -0.000 0.000 0.260 103 R C 0.469 176.874 176.300 0.175 0.000 1.144 103 R CA -0.588 55.602 56.100 0.150 0.000 1.171 103 R CB 0.371 30.715 30.300 0.075 0.000 1.199 103 R HN 0.898 nan 8.270 nan 0.000 0.594 104 A N 0.094 122.975 122.820 0.103 0.000 2.251 104 A HA 0.433 4.753 4.320 -0.000 0.000 0.277 104 A C 1.101 178.713 177.584 0.048 0.000 1.313 104 A CA 0.508 52.591 52.037 0.076 0.000 0.813 104 A CB -1.051 17.977 19.000 0.047 0.000 1.210 104 A HN 0.826 nan 8.150 nan 0.000 0.509 105 G N -0.728 108.087 108.800 0.025 0.000 2.634 105 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.318 105 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.318 105 G C 0.272 175.170 174.900 -0.003 0.000 1.207 105 G CA 0.720 45.826 45.100 0.010 0.000 0.987 105 G HN 1.192 nan 8.290 nan 0.000 0.547 106 D N 2.301 122.699 120.400 -0.002 0.000 2.344 106 D HA 0.210 4.850 4.640 -0.000 0.000 0.253 106 D C 0.280 176.565 176.300 -0.026 0.000 1.255 106 D CA -0.243 53.747 54.000 -0.018 0.000 0.894 106 D CB -0.370 40.425 40.800 -0.009 0.000 1.067 106 D HN 0.256 nan 8.370 nan 0.000 0.492 107 N N 2.521 121.171 118.700 -0.083 0.000 2.396 107 N HA 0.222 4.962 4.740 -0.000 0.000 0.287 107 N C -0.863 174.582 175.510 -0.108 0.000 1.316 107 N CA 0.264 53.209 53.050 -0.174 0.000 0.972 107 N CB 0.374 38.655 38.487 -0.343 0.000 1.341 107 N HN 0.383 nan 8.380 nan 0.000 0.487 108 A N 3.622 126.448 122.820 0.011 0.000 2.547 108 A HA 0.394 4.714 4.320 -0.000 0.000 0.279 108 A C -2.611 175.058 177.584 0.142 0.000 1.088 108 A CA -1.293 50.776 52.037 0.052 0.000 0.796 108 A CB 1.166 20.183 19.000 0.029 0.000 1.308 108 A HN 0.289 nan 8.150 nan 0.000 0.415 109 P HA 0.302 nan 4.420 nan 0.000 0.266 109 P C -0.631 176.734 177.300 0.109 0.000 1.193 109 P CA 0.213 63.431 63.100 0.198 0.000 0.770 109 P CB 0.774 32.588 31.700 0.189 0.000 0.836 110 M N 2.207 121.861 119.600 0.090 0.000 2.322 110 M HA 0.553 5.033 4.480 -0.000 0.000 0.285 110 M C -0.922 175.440 176.300 0.102 0.000 1.119 110 M CA -0.778 54.568 55.300 0.076 0.000 0.953 110 M CB 1.535 34.175 32.600 0.067 0.000 1.701 110 M HN 0.468 nan 8.290 nan 0.000 0.479 111 A N 3.281 126.167 122.820 0.110 0.000 3.155 111 A HA 0.749 5.069 4.320 -0.000 0.000 0.170 111 A C -0.970 176.826 177.584 0.354 0.000 2.084 111 A CA 0.747 52.904 52.037 0.200 0.000 1.019 111 A CB 0.083 19.094 19.000 0.018 0.000 1.912 111 A HN 1.522 nan 8.150 nan 0.000 0.816 112 Y N -2.940 117.346 120.300 -0.024 0.000 2.713 112 Y HA 0.421 4.971 4.550 -0.000 0.000 0.276 112 Y C 0.279 176.162 175.900 -0.028 0.000 1.047 112 Y CA -1.201 56.886 58.100 -0.022 0.000 1.215 112 Y CB -1.753 36.697 38.460 -0.018 0.000 1.134 112 Y HN 0.460 nan 8.280 nan 0.000 0.577 113 I N 1.095 121.620 120.570 -0.075 0.000 3.917 113 I HA -0.581 3.589 4.170 -0.000 0.000 0.149 113 I C 1.379 177.398 176.117 -0.162 0.000 0.698 113 I CA 2.640 63.871 61.300 -0.115 0.000 0.967 113 I CB -0.672 37.301 38.000 -0.045 0.000 0.796 113 I HN 0.882 nan 8.210 nan 0.000 0.265 114 E N -0.231 119.922 120.200 -0.078 0.000 9.118 114 E HA -0.223 4.127 4.350 -0.000 0.000 0.465 114 E C -1.108 175.435 176.600 -0.096 0.000 1.357 114 E CA 0.511 56.873 56.400 -0.063 0.000 2.356 114 E CB -0.606 29.031 29.700 -0.104 0.000 1.026 114 E HN 0.322 nan 8.360 nan 0.000 0.393 115 L N 1.733 122.914 121.223 -0.071 0.000 2.492 115 L HA 0.443 4.783 4.340 -0.000 0.000 0.258 115 L C 0.038 176.867 176.870 -0.068 0.000 1.028 115 L CA -0.452 54.331 54.840 -0.096 0.000 0.900 115 L CB 1.164 43.180 42.059 -0.072 0.000 1.191 115 L HN 0.551 nan 8.230 nan 0.000 0.459 116 V N 0.000 119.870 119.914 -0.074 0.000 2.409 116 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 116 V CA 0.000 62.302 62.300 0.003 0.000 1.235 116 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556