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 1q5v_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQRVTITLDD DLLETLDSLS QRRGYNNRSE AIRDILRSAL AQEATQQHGT DATA SEQUENCE QGFAVLSYVY EXXXXXXXXX XXXXXXXXHD LSVATLHVHI NHDDCLEIAV DATA SEQUENCE LKGDMGDVQH FADDVIAQRG VRHGHLQCLP KE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Q N 0.715 120.511 119.800 -0.006 0.000 2.240 2 Q HA 0.709 5.049 4.340 0.001 0.000 0.260 2 Q C -1.141 174.854 176.000 -0.008 0.000 1.018 2 Q CA -1.050 54.749 55.803 -0.006 0.000 0.898 2 Q CB 2.584 31.319 28.738 -0.006 0.000 1.301 2 Q HN 0.573 nan 8.270 nan 0.000 0.469 3 R N 0.466 120.962 120.500 -0.007 0.000 2.387 3 R HA 0.542 4.883 4.340 0.001 0.000 0.314 3 R C -1.347 174.948 176.300 -0.008 0.000 0.958 3 R CA -0.441 55.654 56.100 -0.008 0.000 0.846 3 R CB 1.430 31.726 30.300 -0.007 0.000 1.147 3 R HN 0.273 nan 8.270 nan 0.000 0.447 4 V N 2.416 122.325 119.914 -0.009 0.000 2.588 4 V HA 0.335 4.455 4.120 0.001 0.000 0.304 4 V C -0.154 175.935 176.094 -0.008 0.000 1.042 4 V CA -0.823 61.472 62.300 -0.008 0.000 0.877 4 V CB 2.211 34.029 31.823 -0.009 0.000 0.996 4 V HN 0.750 nan 8.190 nan 0.000 0.425 5 T N 6.622 121.172 114.554 -0.006 0.000 2.767 5 T HA 0.731 5.082 4.350 0.001 0.000 0.288 5 T C -0.187 174.510 174.700 -0.005 0.000 0.963 5 T CA -0.101 61.995 62.100 -0.005 0.000 1.019 5 T CB 0.661 69.527 68.868 -0.004 0.000 0.923 5 T HN 0.691 nan 8.240 nan 0.000 0.468 6 I N -0.760 119.807 120.570 -0.005 0.000 2.969 6 I HA 0.706 4.876 4.170 0.001 0.000 0.307 6 I C -0.801 175.315 176.117 -0.003 0.000 1.149 6 I CA -0.921 60.377 61.300 -0.004 0.000 1.008 6 I CB 2.572 40.569 38.000 -0.005 0.000 1.232 6 I HN 0.289 nan 8.210 nan 0.000 0.435 7 T N 5.707 120.260 114.554 -0.001 0.000 2.758 7 T HA 0.659 5.009 4.350 0.001 0.000 0.285 7 T C -0.401 174.299 174.700 0.001 0.000 0.981 7 T CA -0.384 61.716 62.100 0.000 0.000 0.965 7 T CB 0.793 69.661 68.868 0.001 0.000 0.927 7 T HN 0.361 nan 8.240 nan 0.000 0.448 8 L N 4.040 125.264 121.223 0.002 0.000 2.386 8 L HA 0.532 4.873 4.340 0.001 0.000 0.271 8 L C 0.494 177.366 176.870 0.005 0.000 0.993 8 L CA -1.297 53.544 54.840 0.003 0.000 0.819 8 L CB 1.772 43.833 42.059 0.003 0.000 1.294 8 L HN 0.665 nan 8.230 nan 0.000 0.414 9 D N 0.151 120.554 120.400 0.006 0.000 2.371 9 D HA -0.028 4.612 4.640 0.001 0.000 0.242 9 D C -0.122 176.182 176.300 0.007 0.000 1.218 9 D CA -0.378 53.626 54.000 0.006 0.000 0.945 9 D CB 1.493 42.297 40.800 0.007 0.000 1.137 9 D HN 0.494 nan 8.370 nan 0.000 0.464 10 D N -0.338 120.067 120.400 0.007 0.000 2.264 10 D HA -0.064 4.577 4.640 0.001 0.000 0.208 10 D C 1.808 178.113 176.300 0.009 0.000 0.966 10 D CA 1.756 55.761 54.000 0.008 0.000 0.864 10 D CB -0.288 40.516 40.800 0.007 0.000 0.933 10 D HN 0.665 nan 8.370 nan 0.000 0.499 11 D N 0.233 120.639 120.400 0.010 0.000 2.137 11 D HA 0.004 4.644 4.640 0.001 0.000 0.202 11 D C 1.999 178.307 176.300 0.013 0.000 0.970 11 D CA 0.672 54.678 54.000 0.011 0.000 0.837 11 D CB -0.599 40.208 40.800 0.011 0.000 0.981 11 D HN 0.207 nan 8.370 nan 0.000 0.475 12 L N -0.477 120.754 121.223 0.013 0.000 2.044 12 L HA 0.042 4.382 4.340 0.001 0.000 0.205 12 L C 2.686 179.566 176.870 0.017 0.000 1.075 12 L CA 0.786 55.635 54.840 0.015 0.000 0.747 12 L CB -0.201 41.866 42.059 0.013 0.000 0.903 12 L HN 0.249 nan 8.230 nan 0.000 0.435 13 L N 0.048 121.280 121.223 0.014 0.000 2.189 13 L HA -0.270 4.070 4.340 0.001 0.000 0.214 13 L C 2.524 179.406 176.870 0.019 0.000 1.097 13 L CA 1.703 56.552 54.840 0.016 0.000 0.764 13 L CB -0.504 41.562 42.059 0.012 0.000 0.900 13 L HN 0.498 nan 8.230 nan 0.000 0.436 14 E N -0.460 119.750 120.200 0.018 0.000 2.106 14 E HA -0.175 4.175 4.350 0.001 0.000 0.192 14 E C 1.883 178.496 176.600 0.022 0.000 0.984 14 E CA 1.608 58.019 56.400 0.018 0.000 0.806 14 E CB 0.182 29.890 29.700 0.014 0.000 0.750 14 E HN 0.370 nan 8.360 nan 0.000 0.458 15 T N 1.309 115.877 114.554 0.024 0.000 2.896 15 T HA -0.099 4.251 4.350 0.001 0.000 0.263 15 T C 1.712 176.436 174.700 0.040 0.000 1.050 15 T CA 0.772 62.889 62.100 0.028 0.000 1.140 15 T CB -0.179 68.706 68.868 0.027 0.000 0.877 15 T HN 0.102 nan 8.240 nan 0.000 0.457 16 L N 1.798 123.046 121.223 0.041 0.000 2.046 16 L HA -0.078 4.263 4.340 0.001 0.000 0.208 16 L C 1.787 178.701 176.870 0.073 0.000 1.077 16 L CA 1.886 56.761 54.840 0.058 0.000 0.747 16 L CB -0.683 41.400 42.059 0.039 0.000 0.896 16 L HN 0.069 nan 8.230 nan 0.000 0.432 17 D N -1.363 119.068 120.400 0.052 0.000 2.123 17 D HA -0.138 4.503 4.640 0.001 0.000 0.200 17 D C 2.318 178.646 176.300 0.046 0.000 0.976 17 D CA 1.313 55.344 54.000 0.052 0.000 0.831 17 D CB 0.016 40.837 40.800 0.035 0.000 0.974 17 D HN 0.332 nan 8.370 nan 0.000 0.469 18 S N 0.229 115.950 115.700 0.035 0.000 2.383 18 S HA -0.141 4.330 4.470 0.001 0.000 0.229 18 S C 1.766 176.379 174.600 0.021 0.000 1.030 18 S CA 0.564 58.778 58.200 0.022 0.000 1.002 18 S CB -0.154 63.056 63.200 0.018 0.000 0.829 18 S HN 0.142 nan 8.310 nan 0.000 0.467 19 L N 0.991 122.239 121.223 0.041 0.000 2.217 19 L HA 0.171 4.512 4.340 0.001 0.000 0.211 19 L C 2.153 179.044 176.870 0.034 0.000 1.107 19 L CA 1.585 56.449 54.840 0.040 0.000 0.783 19 L CB -0.863 41.246 42.059 0.084 0.000 0.919 19 L HN 0.141 nan 8.230 nan 0.000 0.442 20 S N -0.816 114.951 115.700 0.111 0.000 2.406 20 S HA -0.126 4.344 4.470 0.001 0.000 0.228 20 S C 1.836 176.438 174.600 0.004 0.000 1.020 20 S CA 0.743 59.035 58.200 0.154 0.000 0.965 20 S CB -0.167 63.172 63.200 0.231 0.000 0.798 20 S HN 0.522 nan 8.310 nan 0.000 0.488 21 Q N 1.058 120.860 119.800 0.003 0.000 2.050 21 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 21 Q C 2.343 178.308 176.000 -0.059 0.000 0.980 21 Q CA 1.291 57.083 55.803 -0.018 0.000 0.840 21 Q CB -0.230 28.503 28.738 -0.008 0.000 0.898 21 Q HN 0.501 nan 8.270 nan 0.000 0.424 22 R N 0.054 120.509 120.500 -0.075 0.000 2.070 22 R HA -0.069 4.271 4.340 0.001 0.000 0.233 22 R C 2.209 178.413 176.300 -0.159 0.000 1.137 22 R CA 1.233 57.275 56.100 -0.097 0.000 0.945 22 R CB -0.139 30.113 30.300 -0.080 0.000 0.845 22 R HN 0.122 nan 8.270 nan 0.000 0.430 23 R N -0.506 119.824 120.500 -0.283 0.000 2.299 23 R HA 0.075 4.415 4.340 0.001 0.000 0.197 23 R C 0.712 176.773 176.300 -0.398 0.000 0.971 23 R CA 0.554 56.398 56.100 -0.427 0.000 1.030 23 R CB 0.505 30.322 30.300 -0.805 0.000 0.932 23 R HN 0.444 nan 8.270 nan 0.000 0.477 24 G N 0.808 109.451 108.800 -0.262 0.000 2.182 24 G HA2 -0.314 3.646 3.960 0.001 0.000 0.248 24 G HA3 -0.314 3.646 3.960 0.001 0.000 0.248 24 G C -0.240 174.635 174.900 -0.043 0.000 1.042 24 G CA -0.327 44.698 45.100 -0.125 0.000 0.775 24 G HN 0.414 nan 8.290 nan 0.000 0.501 25 Y N 0.231 120.531 120.300 0.000 0.000 2.544 25 Y HA 0.085 4.636 4.550 0.001 0.000 0.330 25 Y C 1.940 177.840 175.900 0.001 0.000 1.136 25 Y CA 0.264 58.365 58.100 0.001 0.000 1.417 25 Y CB 0.344 38.806 38.460 0.002 0.000 1.229 25 Y HN 0.299 nan 8.280 nan 0.000 0.532 26 N N 2.275 121.082 118.700 0.178 0.000 2.058 26 N HA -0.183 4.557 4.740 0.001 0.000 0.191 26 N C -0.512 175.040 175.510 0.071 0.000 1.037 26 N CA 1.212 54.317 53.050 0.092 0.000 0.848 26 N CB 0.014 38.538 38.487 0.063 0.000 1.021 26 N HN 0.635 nan 8.380 nan 0.000 0.422 27 N N -1.116 117.616 118.700 0.053 0.000 2.284 27 N HA 0.295 5.035 4.740 0.001 0.000 0.289 27 N C -0.275 175.222 175.510 -0.022 0.000 1.179 27 N CA -0.777 52.284 53.050 0.018 0.000 0.774 27 N CB 1.253 39.741 38.487 0.002 0.000 1.548 27 N HN -0.205 nan 8.380 nan 0.000 0.473 28 R N -0.066 120.423 120.500 -0.019 0.000 2.140 28 R HA -0.230 4.111 4.340 0.001 0.000 0.250 28 R C 1.510 177.751 176.300 -0.097 0.000 1.150 28 R CA 2.038 58.111 56.100 -0.046 0.000 0.966 28 R CB -0.525 29.762 30.300 -0.022 0.000 0.869 28 R HN 0.715 nan 8.270 nan 0.000 0.445 29 S N -0.012 115.642 115.700 -0.076 0.000 2.353 29 S HA -0.242 4.228 4.470 0.001 0.000 0.222 29 S C 2.336 176.856 174.600 -0.133 0.000 1.035 29 S CA 1.950 60.100 58.200 -0.083 0.000 1.025 29 S CB -0.120 63.050 63.200 -0.050 0.000 0.902 29 S HN 0.616 nan 8.310 nan 0.000 0.440 30 E N 0.701 120.809 120.200 -0.152 0.000 2.150 30 E HA 0.135 4.485 4.350 0.001 0.000 0.193 30 E C 2.118 178.426 176.600 -0.488 0.000 0.985 30 E CA 1.444 57.721 56.400 -0.205 0.000 0.814 30 E CB -1.256 28.379 29.700 -0.108 0.000 0.752 30 E HN 0.748 nan 8.360 nan 0.000 0.466 31 A N 0.864 123.266 122.820 -0.696 0.000 1.828 31 A HA -0.034 4.287 4.320 0.001 0.000 0.215 31 A C 2.490 179.746 177.584 -0.547 0.000 1.203 31 A CA 1.655 52.962 52.037 -1.217 0.000 0.614 31 A CB -0.577 18.059 19.000 -0.606 0.000 0.844 31 A HN 0.492 nan 8.150 nan 0.000 0.445 32 I N -0.926 119.477 120.570 -0.278 0.000 2.248 32 I HA -0.297 3.874 4.170 0.001 0.000 0.248 32 I C 2.761 178.803 176.117 -0.125 0.000 1.107 32 I CA 1.878 63.092 61.300 -0.145 0.000 1.373 32 I CB -0.312 37.634 38.000 -0.091 0.000 1.055 32 I HN 0.401 nan 8.210 nan 0.000 0.418 33 R N 0.804 121.216 120.500 -0.145 0.000 2.081 33 R HA -0.232 4.108 4.340 0.001 0.000 0.235 33 R C 1.961 178.211 176.300 -0.082 0.000 1.131 33 R CA 2.169 58.211 56.100 -0.095 0.000 0.960 33 R CB -0.175 30.074 30.300 -0.086 0.000 0.856 33 R HN 0.298 nan 8.270 nan 0.000 0.436 34 D N -0.143 120.178 120.400 -0.130 0.000 2.103 34 D HA -0.087 4.553 4.640 0.001 0.000 0.199 34 D C 1.841 178.140 176.300 -0.002 0.000 0.978 34 D CA 1.230 55.202 54.000 -0.046 0.000 0.829 34 D CB 0.048 40.843 40.800 -0.008 0.000 0.981 34 D HN 0.260 nan 8.370 nan 0.000 0.464 35 I N -0.025 120.530 120.570 -0.024 0.000 2.264 35 I HA -0.225 3.945 4.170 0.001 0.000 0.248 35 I C 2.053 178.177 176.117 0.012 0.000 1.111 35 I CA 0.318 61.630 61.300 0.021 0.000 1.382 35 I CB -0.142 37.867 38.000 0.014 0.000 1.060 35 I HN 0.168 nan 8.210 nan 0.000 0.418 36 L N 0.654 121.870 121.223 -0.011 0.000 1.976 36 L HA -0.189 4.152 4.340 0.001 0.000 0.209 36 L C 2.649 179.522 176.870 0.006 0.000 1.071 36 L CA 1.809 56.647 54.840 -0.004 0.000 0.746 36 L CB -0.979 41.070 42.059 -0.017 0.000 0.890 36 L HN 0.090 nan 8.230 nan 0.000 0.432 37 R N -1.211 119.290 120.500 0.003 0.000 2.094 37 R HA -0.198 4.143 4.340 0.001 0.000 0.239 37 R C 2.621 178.935 176.300 0.023 0.000 1.137 37 R CA 1.878 57.984 56.100 0.011 0.000 0.943 37 R CB -0.555 29.750 30.300 0.010 0.000 0.850 37 R HN 0.389 nan 8.270 nan 0.000 0.433 38 S N -0.660 115.059 115.700 0.032 0.000 2.370 38 S HA -0.139 4.331 4.470 0.001 0.000 0.226 38 S C 1.895 176.522 174.600 0.045 0.000 1.033 38 S CA 1.299 59.526 58.200 0.045 0.000 1.011 38 S CB -0.253 62.983 63.200 0.060 0.000 0.852 38 S HN 0.525 nan 8.310 nan 0.000 0.457 39 A N 0.905 123.749 122.820 0.039 0.000 2.014 39 A HA 0.192 4.512 4.320 0.001 0.000 0.218 39 A C 2.051 179.653 177.584 0.030 0.000 1.163 39 A CA 0.913 52.973 52.037 0.039 0.000 0.652 39 A CB -0.544 18.476 19.000 0.034 0.000 0.808 39 A HN 0.584 nan 8.150 nan 0.000 0.449 40 L N -1.198 120.039 121.223 0.024 0.000 2.376 40 L HA -0.052 4.289 4.340 0.001 0.000 0.219 40 L C 2.701 179.583 176.870 0.021 0.000 1.133 40 L CA 0.684 55.536 54.840 0.019 0.000 0.816 40 L CB -0.262 41.805 42.059 0.014 0.000 0.933 40 L HN 0.436 nan 8.230 nan 0.000 0.449 41 A N -0.549 122.287 122.820 0.027 0.000 1.997 41 A HA -0.005 4.316 4.320 0.001 0.000 0.212 41 A C 2.388 179.988 177.584 0.028 0.000 1.178 41 A CA 1.085 53.139 52.037 0.028 0.000 0.698 41 A CB -0.345 18.676 19.000 0.035 0.000 0.842 41 A HN 0.363 nan 8.150 nan 0.000 0.458 42 Q N -1.149 118.670 119.800 0.031 0.000 2.187 42 Q HA 0.083 4.424 4.340 0.001 0.000 0.199 42 Q C 1.878 177.882 176.000 0.007 0.000 0.957 42 Q CA 2.044 57.860 55.803 0.022 0.000 0.857 42 Q CB -1.120 27.642 28.738 0.041 0.000 0.929 42 Q HN 0.899 nan 8.270 nan 0.000 0.453 43 E N 0.146 120.354 120.200 0.013 0.000 2.140 43 E HA 0.589 4.939 4.350 0.001 0.000 0.191 43 E C 1.581 178.185 176.600 0.007 0.000 0.973 43 E CA 0.469 56.874 56.400 0.008 0.000 0.829 43 E CB -0.599 29.108 29.700 0.012 0.000 0.781 43 E HN 1.111 nan 8.360 nan 0.000 0.466 44 A N 1.494 124.321 122.820 0.010 0.000 2.555 44 A HA 0.421 4.741 4.320 0.001 0.000 0.233 44 A C 1.063 178.653 177.584 0.010 0.000 1.060 44 A CA 0.521 52.564 52.037 0.010 0.000 0.759 44 A CB -0.349 18.659 19.000 0.012 0.000 0.995 44 A HN 0.698 nan 8.150 nan 0.000 0.506 45 T N 0.654 115.213 114.554 0.009 0.000 2.889 45 T HA 0.477 4.827 4.350 0.001 0.000 0.291 45 T C -0.117 174.591 174.700 0.013 0.000 0.995 45 T CA -0.487 61.620 62.100 0.011 0.000 1.092 45 T CB 0.858 69.731 68.868 0.008 0.000 0.954 45 T HN 0.547 nan 8.240 nan 0.000 0.506 46 Q N 2.717 122.527 119.800 0.017 0.000 2.307 46 Q HA 0.207 4.547 4.340 0.001 0.000 0.259 46 Q C -0.098 175.910 176.000 0.012 0.000 0.998 46 Q CA -0.190 55.623 55.803 0.018 0.000 0.923 46 Q CB 0.689 29.442 28.738 0.024 0.000 1.196 46 Q HN 0.530 nan 8.270 nan 0.000 0.416 47 Q N 1.444 121.248 119.800 0.008 0.000 2.263 47 Q HA -0.017 4.323 4.340 0.001 0.000 0.289 47 Q C 0.287 176.287 176.000 -0.000 0.000 1.061 47 Q CA 0.539 56.343 55.803 0.002 0.000 0.927 47 Q CB -0.076 28.662 28.738 0.001 0.000 1.154 47 Q HN 0.904 nan 8.270 nan 0.000 0.378 48 H N 1.186 120.253 119.070 -0.005 0.000 4.635 48 H HA 0.256 4.812 4.556 0.001 0.000 0.197 48 H C 1.259 176.581 175.328 -0.010 0.000 1.041 48 H CA 0.515 56.558 56.048 -0.008 0.000 1.280 48 H CB -0.543 29.210 29.762 -0.016 0.000 1.415 48 H HN 0.767 nan 8.280 nan 0.000 0.875 49 G N -1.013 107.782 108.800 -0.009 0.000 2.472 49 G HA2 0.066 4.026 3.960 0.001 0.000 0.212 49 G HA3 0.066 4.026 3.960 0.001 0.000 0.212 49 G C 0.920 175.813 174.900 -0.012 0.000 1.484 49 G CA 0.449 45.542 45.100 -0.011 0.000 0.542 49 G HN 0.822 nan 8.290 nan 0.000 1.118 50 T N 1.263 115.813 114.554 -0.007 0.000 2.930 50 T HA 0.539 4.889 4.350 0.001 0.000 0.306 50 T C -0.170 174.522 174.700 -0.014 0.000 1.045 50 T CA -0.139 61.957 62.100 -0.006 0.000 1.134 50 T CB 1.815 70.684 68.868 0.003 0.000 0.961 50 T HN 0.152 nan 8.240 nan 0.000 0.545 51 Q N 0.860 120.647 119.800 -0.021 0.000 2.204 51 Q HA 0.746 5.086 4.340 0.001 0.000 0.254 51 Q C 0.332 176.308 176.000 -0.040 0.000 0.981 51 Q CA -0.707 55.068 55.803 -0.047 0.000 0.897 51 Q CB 2.110 30.809 28.738 -0.064 0.000 1.273 51 Q HN 1.101 nan 8.270 nan 0.000 0.464 52 G N -0.141 108.600 108.800 -0.098 0.000 2.336 52 G HA2 0.387 4.347 3.960 0.001 0.000 0.286 52 G HA3 0.387 4.347 3.960 0.001 0.000 0.286 52 G C -1.897 172.894 174.900 -0.182 0.000 1.269 52 G CA -0.753 44.316 45.100 -0.052 0.000 0.873 52 G HN 0.334 nan 8.290 nan 0.000 0.494 53 F N 0.286 120.244 119.950 0.013 0.000 2.618 53 F HA 0.889 5.417 4.527 0.000 0.000 0.332 53 F C 0.631 176.446 175.800 0.026 0.000 1.061 53 F CA 0.093 58.102 58.000 0.015 0.000 0.974 53 F CB 2.603 41.611 39.000 0.014 0.000 1.310 53 F HN 0.938 nan 8.300 nan 0.000 0.491 54 A N 0.379 123.350 122.820 0.252 0.000 2.604 54 A HA 0.742 5.062 4.320 0.001 0.000 0.295 54 A C -2.146 175.533 177.584 0.158 0.000 1.067 54 A CA -0.689 51.446 52.037 0.165 0.000 0.683 54 A CB 1.349 20.421 19.000 0.120 0.000 1.281 54 A HN 0.454 nan 8.150 nan 0.000 0.407 55 V N 1.712 121.710 119.914 0.139 0.000 2.384 55 V HA 0.562 4.682 4.120 0.001 0.000 0.287 55 V C -0.804 175.387 176.094 0.161 0.000 1.020 55 V CA -0.416 61.965 62.300 0.135 0.000 0.850 55 V CB 1.160 33.051 31.823 0.114 0.000 0.987 55 V HN 0.843 nan 8.190 nan 0.000 0.436 56 L N 6.068 127.397 121.223 0.176 0.000 2.298 56 L HA 0.804 5.144 4.340 0.001 0.000 0.284 56 L C 0.107 177.130 176.870 0.255 0.000 1.013 56 L CA 0.212 55.189 54.840 0.228 0.000 0.824 56 L CB 1.604 43.824 42.059 0.268 0.000 1.221 56 L HN 0.749 nan 8.230 nan 0.000 0.418 57 S N 4.306 120.168 115.700 0.271 0.000 2.513 57 S HA 0.916 5.386 4.470 0.001 0.000 0.299 57 S C -0.936 173.856 174.600 0.319 0.000 1.087 57 S CA -0.506 57.799 58.200 0.175 0.000 1.012 57 S CB 1.520 64.774 63.200 0.091 0.000 1.044 57 S HN 0.776 nan 8.310 nan 0.000 0.485 58 Y N -1.428 118.943 120.300 0.118 0.000 2.677 58 Y HA 0.744 5.294 4.550 0.001 0.000 0.334 58 Y C -1.802 174.202 175.900 0.173 0.000 1.196 58 Y CA -1.552 56.636 58.100 0.148 0.000 1.059 58 Y CB 0.458 38.994 38.460 0.126 0.000 1.315 58 Y HN 0.517 nan 8.280 nan 0.000 0.455 59 V N 2.496 122.601 119.914 0.319 0.000 2.667 59 V HA 0.710 4.831 4.120 0.001 0.000 0.308 59 V C -1.076 175.222 176.094 0.340 0.000 1.048 59 V CA -0.815 61.606 62.300 0.202 0.000 0.928 59 V CB 1.375 33.322 31.823 0.206 0.000 1.004 59 V HN 0.939 nan 8.190 nan 0.000 0.444 60 Y N -0.185 120.203 120.300 0.147 0.000 2.624 60 Y HA 0.828 5.378 4.550 0.000 0.000 0.334 60 Y C -0.247 175.707 175.900 0.089 0.000 1.155 60 Y CA -0.684 57.496 58.100 0.133 0.000 1.046 60 Y CB 0.645 39.212 38.460 0.179 0.000 1.316 60 Y HN 0.676 nan 8.280 nan 0.000 0.457 80 D N 0.790 121.102 120.400 -0.146 0.000 2.213 80 D HA -0.012 4.628 4.640 0.001 0.000 0.205 80 D C 1.376 177.588 176.300 -0.146 0.000 0.961 80 D CA 0.713 54.644 54.000 -0.117 0.000 0.853 80 D CB 0.518 41.261 40.800 -0.096 0.000 0.967 80 D HN 0.421 nan 8.370 nan 0.000 0.496 81 L N 0.782 121.870 121.223 -0.224 0.000 2.627 81 L HA 0.095 4.435 4.340 0.001 0.000 0.233 81 L C 0.920 177.676 176.870 -0.190 0.000 1.144 81 L CA 0.379 55.083 54.840 -0.228 0.000 0.892 81 L CB -1.200 40.673 42.059 -0.310 0.000 1.039 81 L HN -0.207 nan 8.230 nan 0.000 0.442 82 S N -0.550 115.056 115.700 -0.155 0.000 2.410 82 S HA 0.345 4.816 4.470 0.001 0.000 0.304 82 S C 1.195 175.783 174.600 -0.020 0.000 1.095 82 S CA -0.451 57.703 58.200 -0.077 0.000 1.089 82 S CB 1.369 64.529 63.200 -0.065 0.000 0.968 82 S HN 0.014 nan 8.310 nan 0.000 0.480 83 V N 4.136 124.064 119.914 0.024 0.000 2.500 83 V HA 0.430 4.551 4.120 0.001 0.000 0.243 83 V C 0.926 177.050 176.094 0.050 0.000 1.039 83 V CA 1.270 63.605 62.300 0.059 0.000 1.053 83 V CB -0.532 31.376 31.823 0.141 0.000 0.695 83 V HN 0.965 nan 8.190 nan 0.000 0.463 84 A N -0.446 122.403 122.820 0.048 0.000 2.586 84 A HA 0.600 4.921 4.320 0.001 0.000 0.296 84 A C -0.442 177.155 177.584 0.021 0.000 1.040 84 A CA 0.160 52.218 52.037 0.035 0.000 0.701 84 A CB 1.043 20.061 19.000 0.031 0.000 1.277 84 A HN 0.285 nan 8.150 nan 0.000 0.413 85 T N -0.489 114.067 114.554 0.003 0.000 2.848 85 T HA 0.640 4.990 4.350 0.001 0.000 0.285 85 T C -0.956 173.660 174.700 -0.140 0.000 0.995 85 T CA -0.565 61.492 62.100 -0.072 0.000 0.970 85 T CB 1.256 70.080 68.868 -0.073 0.000 0.976 85 T HN 1.618 nan 8.240 nan 0.000 0.441 86 L N 3.864 124.970 121.223 -0.195 0.000 2.282 86 L HA 0.517 4.857 4.340 0.001 0.000 0.288 86 L C -0.715 175.974 176.870 -0.301 0.000 1.033 86 L CA -0.339 54.402 54.840 -0.165 0.000 0.807 86 L CB 0.567 42.566 42.059 -0.100 0.000 1.209 86 L HN 0.766 nan 8.230 nan 0.000 0.423 87 H N 4.665 123.684 119.070 -0.084 0.000 2.466 87 H HA 0.652 5.209 4.556 0.000 0.000 0.338 87 H C -1.110 174.090 175.328 -0.214 0.000 1.091 87 H CA -0.636 55.326 56.048 -0.144 0.000 1.207 87 H CB 2.092 31.775 29.762 -0.131 0.000 1.466 87 H HN 0.401 nan 8.280 nan 0.000 0.493 88 V N 3.932 123.756 119.914 -0.150 0.000 2.686 88 V HA 0.066 4.186 4.120 0.001 0.000 0.306 88 V C -0.233 175.721 176.094 -0.233 0.000 1.065 88 V CA -0.930 61.252 62.300 -0.198 0.000 0.894 88 V CB 1.990 33.748 31.823 -0.108 0.000 1.004 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 H N 5.526 124.574 119.070 -0.037 0.000 2.878 89 H HA 0.283 4.839 4.556 0.001 0.000 0.290 89 H C 0.917 176.218 175.328 -0.046 0.000 1.065 89 H CA 0.032 56.047 56.048 -0.055 0.000 1.477 89 H CB 1.103 30.846 29.762 -0.032 0.000 1.484 89 H HN 0.761 nan 8.280 nan 0.000 0.504 90 I N 0.293 120.892 120.570 0.049 0.000 3.861 90 I HA 0.134 4.304 4.170 0.001 0.000 0.329 90 I C -0.457 175.674 176.117 0.024 0.000 1.321 90 I CA -0.424 60.886 61.300 0.015 0.000 1.126 90 I CB -0.199 37.788 38.000 -0.023 0.000 1.018 90 I HN 0.453 nan 8.210 nan 0.000 0.407 91 N N -1.554 117.174 118.700 0.046 0.000 4.149 91 N HA -0.079 4.661 4.740 0.001 0.000 0.231 91 N C 0.230 175.769 175.510 0.049 0.000 1.279 91 N CA -0.475 52.603 53.050 0.047 0.000 0.757 91 N CB 0.033 38.541 38.487 0.035 0.000 1.534 91 N HN 0.006 nan 8.380 nan 0.000 0.414 92 H N -1.154 117.891 119.070 -0.040 0.000 2.491 92 H HA 0.133 4.689 4.556 0.000 0.000 0.290 92 H C 0.035 175.319 175.328 -0.073 0.000 1.050 92 H CA 2.144 58.147 56.048 -0.075 0.000 1.309 92 H CB 0.164 29.891 29.762 -0.058 0.000 1.392 92 H HN 0.520 nan 8.280 nan 0.000 0.554 93 D N -0.811 119.492 120.400 -0.161 0.000 2.525 93 D HA 0.008 4.649 4.640 0.001 0.000 0.248 93 D C -0.117 176.112 176.300 -0.117 0.000 1.000 93 D CA 0.166 54.052 54.000 -0.189 0.000 0.923 93 D CB 0.137 40.886 40.800 -0.085 0.000 1.101 93 D HN 0.297 nan 8.370 nan 0.000 0.493 94 D N 0.511 120.871 120.400 -0.066 0.000 2.302 94 D HA 0.225 4.866 4.640 0.001 0.000 0.248 94 D C -0.247 175.994 176.300 -0.098 0.000 1.094 94 D CA 0.005 53.961 54.000 -0.073 0.000 0.897 94 D CB 1.632 42.418 40.800 -0.023 0.000 1.200 94 D HN 0.004 nan 8.370 nan 0.000 0.429 95 C N 2.066 121.208 119.300 -0.264 0.000 2.396 95 C HA 0.430 4.890 4.460 0.001 0.000 0.321 95 C C -0.291 174.492 174.990 -0.345 0.000 1.233 95 C CA -0.900 57.921 59.018 -0.328 0.000 1.440 95 C CB 0.700 28.102 27.740 -0.562 0.000 2.110 95 C HN 0.500 nan 8.230 nan 0.000 0.473 96 L N 3.424 124.521 121.223 -0.211 0.000 2.276 96 L HA 0.601 4.941 4.340 0.001 0.000 0.286 96 L C 0.006 176.738 176.870 -0.229 0.000 1.061 96 L CA 0.558 55.287 54.840 -0.185 0.000 0.807 96 L CB 0.630 42.613 42.059 -0.128 0.000 1.177 96 L HN 0.809 nan 8.230 nan 0.000 0.429 97 E N 5.108 125.100 120.200 -0.347 0.000 2.234 97 E HA 0.539 4.890 4.350 0.001 0.000 0.266 97 E C -1.561 174.776 176.600 -0.439 0.000 0.877 97 E CA -0.573 55.556 56.400 -0.451 0.000 0.758 97 E CB 1.306 30.716 29.700 -0.482 0.000 1.170 97 E HN 0.700 nan 8.360 nan 0.000 0.415 98 I N 3.527 123.915 120.570 -0.303 0.000 2.411 98 I HA 0.474 4.644 4.170 0.001 0.000 0.284 98 I C -0.549 175.513 176.117 -0.092 0.000 1.012 98 I CA -0.709 60.503 61.300 -0.146 0.000 1.119 98 I CB 1.831 39.772 38.000 -0.099 0.000 1.261 98 I HN 0.515 nan 8.210 nan 0.000 0.448 99 A N 6.604 129.436 122.820 0.020 0.000 2.271 99 A HA 0.706 5.027 4.320 0.001 0.000 0.317 99 A C -0.491 177.152 177.584 0.099 0.000 1.245 99 A CA -0.503 51.580 52.037 0.076 0.000 0.857 99 A CB 0.988 20.102 19.000 0.190 0.000 1.175 99 A HN 0.449 nan 8.150 nan 0.000 0.512 100 V N 4.470 124.431 119.914 0.078 0.000 2.432 100 V HA 0.338 4.459 4.120 0.001 0.000 0.275 100 V C -0.047 176.119 176.094 0.120 0.000 1.043 100 V CA 0.080 62.445 62.300 0.109 0.000 0.925 100 V CB 0.755 32.636 31.823 0.097 0.000 0.985 100 V HN 0.747 nan 8.190 nan 0.000 0.466 101 L N 5.217 126.523 121.223 0.138 0.000 2.342 101 L HA 0.707 5.047 4.340 0.001 0.000 0.271 101 L C -0.298 176.593 176.870 0.035 0.000 1.008 101 L CA -0.625 54.253 54.840 0.064 0.000 0.818 101 L CB 1.944 44.032 42.059 0.048 0.000 1.296 101 L HN 0.530 nan 8.230 nan 0.000 0.427 102 K N 1.217 121.549 120.400 -0.114 0.000 2.468 102 K HA 0.808 5.128 4.320 0.001 0.000 0.252 102 K C -0.607 175.834 176.600 -0.264 0.000 0.932 102 K CA -0.163 55.914 56.287 -0.349 0.000 0.794 102 K CB 2.360 34.563 32.500 -0.495 0.000 1.241 102 K HN 0.801 nan 8.250 nan 0.000 0.428 103 G N 1.992 110.630 108.800 -0.270 0.000 2.334 103 G HA2 -0.067 3.894 3.960 0.001 0.000 0.249 103 G HA3 -0.067 3.894 3.960 0.001 0.000 0.249 103 G C -1.696 173.132 174.900 -0.119 0.000 1.327 103 G CA -0.754 44.242 45.100 -0.174 0.000 0.979 103 G HN 0.626 nan 8.290 nan 0.000 0.471 104 D N 1.277 121.631 120.400 -0.077 0.000 2.382 104 D HA 0.148 4.788 4.640 0.001 0.000 0.259 104 D C 1.822 178.108 176.300 -0.024 0.000 1.224 104 D CA -0.419 53.554 54.000 -0.044 0.000 0.894 104 D CB 0.625 41.407 40.800 -0.029 0.000 1.127 104 D HN 0.261 nan 8.370 nan 0.000 0.487 105 M N 3.435 123.025 119.600 -0.016 0.000 2.260 105 M HA -0.105 4.375 4.480 0.001 0.000 0.261 105 M C 1.988 178.304 176.300 0.025 0.000 1.066 105 M CA 0.973 56.277 55.300 0.007 0.000 1.082 105 M CB -1.145 31.462 32.600 0.012 0.000 1.388 105 M HN 0.555 nan 8.290 nan 0.000 0.419 106 G N 0.029 108.841 108.800 0.020 0.000 2.394 106 G HA2 -0.163 3.797 3.960 0.001 0.000 0.215 106 G HA3 -0.163 3.797 3.960 0.001 0.000 0.215 106 G C 1.232 176.175 174.900 0.071 0.000 1.165 106 G CA 0.506 45.627 45.100 0.034 0.000 0.784 106 G HN 0.383 nan 8.290 nan 0.000 0.535 107 D N 0.428 120.864 120.400 0.059 0.000 2.123 107 D HA -0.068 4.573 4.640 0.001 0.000 0.200 107 D C 2.790 179.166 176.300 0.127 0.000 0.976 107 D CA 0.561 54.620 54.000 0.099 0.000 0.831 107 D CB -0.302 40.521 40.800 0.037 0.000 0.974 107 D HN 0.151 nan 8.370 nan 0.000 0.469 108 V N 1.278 121.234 119.914 0.071 0.000 2.231 108 V HA -0.305 3.815 4.120 0.001 0.000 0.248 108 V C 2.705 178.890 176.094 0.153 0.000 1.054 108 V CA 2.041 64.393 62.300 0.085 0.000 1.015 108 V CB -0.592 31.256 31.823 0.041 0.000 0.638 108 V HN 0.207 nan 8.190 nan 0.000 0.444 109 Q N -0.944 118.923 119.800 0.113 0.000 2.084 109 Q HA -0.300 4.040 4.340 0.001 0.000 0.202 109 Q C 2.272 178.343 176.000 0.118 0.000 0.978 109 Q CA 2.333 58.193 55.803 0.096 0.000 0.844 109 Q CB -0.237 28.542 28.738 0.068 0.000 0.898 109 Q HN 0.855 nan 8.270 nan 0.000 0.426 110 H N -0.397 118.709 119.070 0.059 0.000 2.353 110 H HA -0.181 4.375 4.556 0.001 0.000 0.300 110 H C 1.592 176.960 175.328 0.066 0.000 1.090 110 H CA 2.054 58.130 56.048 0.045 0.000 1.327 110 H CB -0.586 29.203 29.762 0.045 0.000 1.383 110 H HN 0.403 nan 8.280 nan 0.000 0.508 111 F N 0.666 120.521 119.950 -0.158 0.000 2.171 111 F HA -0.086 4.442 4.527 0.001 0.000 0.300 111 F C 2.423 178.119 175.800 -0.173 0.000 1.090 111 F CA 1.538 59.414 58.000 -0.206 0.000 1.293 111 F CB -0.717 38.230 39.000 -0.088 0.000 1.013 111 F HN 0.279 nan 8.300 nan 0.000 0.486 112 A N 0.468 123.272 122.820 -0.027 0.000 1.845 112 A HA -0.206 4.114 4.320 0.001 0.000 0.215 112 A C 1.969 179.408 177.584 -0.242 0.000 1.195 112 A CA 2.001 53.962 52.037 -0.128 0.000 0.616 112 A CB -1.209 17.808 19.000 0.027 0.000 0.832 112 A HN 0.438 nan 8.150 nan 0.000 0.443 113 D N -0.099 120.206 120.400 -0.159 0.000 2.190 113 D HA -0.070 4.571 4.640 0.001 0.000 0.200 113 D C 1.777 177.943 176.300 -0.222 0.000 0.992 113 D CA 1.722 55.633 54.000 -0.147 0.000 0.854 113 D CB -0.720 40.043 40.800 -0.061 0.000 0.936 113 D HN 0.654 nan 8.370 nan 0.000 0.462 114 D N 0.057 120.254 120.400 -0.337 0.000 2.224 114 D HA -0.023 4.617 4.640 0.001 0.000 0.205 114 D C 2.290 178.352 176.300 -0.396 0.000 0.965 114 D CA 0.804 54.586 54.000 -0.363 0.000 0.852 114 D CB -0.341 40.178 40.800 -0.467 0.000 0.947 114 D HN 0.089 nan 8.370 nan 0.000 0.494 115 V N 0.523 120.127 119.914 -0.518 0.000 2.331 115 V HA -0.020 4.100 4.120 0.001 0.000 0.242 115 V C 2.662 178.488 176.094 -0.447 0.000 1.034 115 V CA 0.805 62.764 62.300 -0.569 0.000 1.027 115 V CB -0.272 31.091 31.823 -0.767 0.000 0.667 115 V HN 0.534 nan 8.190 nan 0.000 0.457 116 I N 0.577 120.933 120.570 -0.356 0.000 2.800 116 I HA -0.215 3.955 4.170 0.001 0.000 0.266 116 I C 1.975 177.992 176.117 -0.165 0.000 1.249 116 I CA 1.370 62.532 61.300 -0.229 0.000 1.458 116 I CB -0.285 37.629 38.000 -0.143 0.000 1.093 116 I HN 0.344 nan 8.210 nan 0.000 0.466 117 A N -0.461 122.253 122.820 -0.177 0.000 2.419 117 A HA 0.320 4.640 4.320 0.001 0.000 0.233 117 A C 1.368 178.877 177.584 -0.125 0.000 1.217 117 A CA 0.408 52.370 52.037 -0.125 0.000 0.944 117 A CB -0.300 18.638 19.000 -0.103 0.000 1.025 117 A HN 0.318 nan 8.150 nan 0.000 0.524 118 Q N 0.620 120.320 119.800 -0.166 0.000 3.055 118 Q HA 0.259 4.600 4.340 0.001 0.000 0.190 118 Q C 1.187 177.126 176.000 -0.102 0.000 1.173 118 Q CA 0.993 56.708 55.803 -0.145 0.000 1.266 118 Q CB -0.373 28.250 28.738 -0.191 0.000 1.338 118 Q HN 0.695 nan 8.270 nan 0.000 0.707 119 R N -0.878 119.571 120.500 -0.086 0.000 2.319 119 R HA -0.105 4.236 4.340 0.001 0.000 0.143 119 R C 1.702 177.983 176.300 -0.032 0.000 0.601 119 R CA 1.383 57.452 56.100 -0.052 0.000 1.367 119 R CB -0.969 29.304 30.300 -0.045 0.000 0.505 119 R HN 0.806 nan 8.270 nan 0.000 0.616 120 G N 0.970 109.767 108.800 -0.004 0.000 3.741 120 G HA2 0.352 4.312 3.960 0.001 0.000 0.263 120 G HA3 0.352 4.312 3.960 0.001 0.000 0.263 120 G C -0.563 174.380 174.900 0.071 0.000 1.175 120 G CA -0.374 44.745 45.100 0.032 0.000 1.642 120 G HN 0.040 nan 8.290 nan 0.000 0.644 121 V N 1.323 121.251 119.914 0.023 0.000 2.334 121 V HA 0.375 4.495 4.120 0.001 0.000 0.267 121 V C 0.334 176.451 176.094 0.038 0.000 1.040 121 V CA -0.645 61.690 62.300 0.058 0.000 0.866 121 V CB 0.534 32.305 31.823 -0.087 0.000 1.019 121 V HN 0.502 nan 8.190 nan 0.000 0.468 122 R N 2.695 123.244 120.500 0.082 0.000 2.674 122 R HA 0.572 4.912 4.340 0.001 0.000 0.266 122 R C 0.579 176.891 176.300 0.020 0.000 1.016 122 R CA -0.859 55.194 56.100 -0.079 0.000 1.062 122 R CB 0.368 30.550 30.300 -0.197 0.000 1.142 122 R HN 0.746 nan 8.270 nan 0.000 0.517 123 H N -1.452 117.678 119.070 0.099 0.000 2.684 123 H HA -0.167 4.389 4.556 0.001 0.000 0.309 123 H C 0.341 175.761 175.328 0.154 0.000 1.102 123 H CA 0.784 56.896 56.048 0.106 0.000 1.147 123 H CB -1.791 28.022 29.762 0.086 0.000 1.391 123 H HN 0.851 nan 8.280 nan 0.000 0.398 124 G N -0.043 108.876 108.800 0.198 0.000 2.414 124 G HA2 0.242 4.202 3.960 0.001 0.000 0.236 124 G HA3 0.242 4.202 3.960 0.001 0.000 0.236 124 G C -0.253 174.780 174.900 0.222 0.000 1.293 124 G CA 0.289 45.512 45.100 0.205 0.000 0.869 124 G HN 0.614 nan 8.290 nan 0.000 0.556 125 H N 0.582 119.731 119.070 0.131 0.000 3.046 125 H HA 0.566 5.123 4.556 0.000 0.000 0.363 125 H C -1.654 173.731 175.328 0.095 0.000 1.203 125 H CA -0.890 55.215 56.048 0.096 0.000 1.169 125 H CB 1.908 31.724 29.762 0.091 0.000 1.851 125 H HN 0.528 nan 8.280 nan 0.000 0.546 126 L N 3.569 124.474 121.223 -0.531 0.000 2.381 126 L HA 0.422 4.763 4.340 0.001 0.000 0.274 126 L C -1.307 175.420 176.870 -0.238 0.000 0.988 126 L CA -0.257 54.463 54.840 -0.201 0.000 0.824 126 L CB 1.837 43.828 42.059 -0.113 0.000 1.263 126 L HN 0.771 nan 8.230 nan 0.000 0.410 127 Q N 4.829 124.664 119.800 0.059 0.000 2.341 127 Q HA 0.452 4.793 4.340 0.001 0.000 0.268 127 Q C -1.640 174.416 176.000 0.094 0.000 1.013 127 Q CA -0.572 55.306 55.803 0.124 0.000 0.798 127 Q CB 1.437 30.308 28.738 0.221 0.000 1.253 127 Q HN 0.806 nan 8.270 nan 0.000 0.457 128 C N 4.535 123.878 119.300 0.072 0.000 2.350 128 C HA 0.509 4.970 4.460 0.001 0.000 0.348 128 C C 0.152 175.194 174.990 0.087 0.000 1.260 128 C CA -0.511 58.553 59.018 0.077 0.000 1.966 128 C CB -0.008 27.764 27.740 0.053 0.000 2.380 128 C HN 0.795 nan 8.230 nan 0.000 0.535 129 L N 5.324 126.614 121.223 0.111 0.000 2.594 129 L HA 0.278 4.619 4.340 0.001 0.000 0.245 129 L C -2.088 174.862 176.870 0.133 0.000 1.460 129 L CA -1.113 53.796 54.840 0.115 0.000 0.865 129 L CB 0.439 42.573 42.059 0.125 0.000 1.131 129 L HN 0.498 nan 8.230 nan 0.000 0.506 130 P HA 0.072 nan 4.420 nan 0.000 0.269 130 P C 0.145 177.493 177.300 0.080 0.000 1.209 130 P CA -0.093 63.051 63.100 0.073 0.000 0.776 130 P CB 0.574 32.303 31.700 0.048 0.000 0.876 131 K N 3.325 123.770 120.400 0.074 0.000 2.569 131 K HA -0.065 4.256 4.320 0.001 0.000 0.280 131 K C 0.792 177.426 176.600 0.055 0.000 0.984 131 K CA 0.390 56.722 56.287 0.075 0.000 1.064 131 K CB -0.672 31.859 32.500 0.051 0.000 0.866 131 K HN 0.519 nan 8.250 nan 0.000 0.492 132 E N 0.000 120.233 120.200 0.055 0.000 2.725 132 E HA 0.000 4.350 4.350 0.001 0.000 0.291 132 E CA 0.000 56.424 56.400 0.040 0.000 0.976 132 E CB 0.000 29.722 29.700 0.036 0.000 0.812 132 E HN 0.000 nan 8.360 nan 0.000 0.440