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 2i0u_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXXGX cXXXXXNPKL AIYAYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNQ NTYNKNYKFL SSXSRcRQTS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.583 175.510 0.122 0.000 1.280 1 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 1 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 2 L N 1.920 123.259 121.223 0.194 0.000 2.127 2 L HA -0.099 4.241 4.340 -0.001 0.000 0.211 2 L C 2.074 179.113 176.870 0.283 0.000 1.089 2 L CA 1.376 56.382 54.840 0.278 0.000 0.757 2 L CB -0.305 41.885 42.059 0.218 0.000 0.899 2 L HN 0.565 nan 8.230 nan 0.000 0.434 3 F N 0.587 120.573 119.950 0.060 0.000 2.171 3 F HA -0.265 4.263 4.527 0.000 0.000 0.300 3 F C 2.665 178.490 175.800 0.042 0.000 1.090 3 F CA 1.245 59.267 58.000 0.035 0.000 1.293 3 F CB 0.118 39.134 39.000 0.028 0.000 1.013 3 F HN 0.104 nan 8.300 nan 0.000 0.486 4 Q N -0.597 119.222 119.800 0.032 0.000 2.119 4 Q HA -0.215 4.125 4.340 -0.001 0.000 0.201 4 Q C 2.065 178.043 176.000 -0.037 0.000 0.972 4 Q CA 1.607 57.349 55.803 -0.101 0.000 0.847 4 Q CB -0.432 28.143 28.738 -0.271 0.000 0.903 4 Q HN 0.481 nan 8.270 nan 0.000 0.433 5 F N 1.378 121.295 119.950 -0.056 0.000 2.134 5 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 5 F C 2.092 177.850 175.800 -0.071 0.000 1.097 5 F CA 1.279 59.260 58.000 -0.031 0.000 1.264 5 F CB -0.627 38.402 39.000 0.049 0.000 1.001 5 F HN -0.012 nan 8.300 nan 0.000 0.479 6 A N -0.303 122.424 122.820 -0.155 0.000 1.969 6 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 6 A C 2.182 179.628 177.584 -0.229 0.000 1.169 6 A CA 1.697 53.569 52.037 -0.275 0.000 0.635 6 A CB -0.671 18.237 19.000 -0.153 0.000 0.810 6 A HN 0.354 nan 8.150 nan 0.000 0.445 7 K N -0.418 119.854 120.400 -0.213 0.000 2.057 7 K HA 0.001 4.320 4.320 -0.001 0.000 0.206 7 K C 2.002 178.638 176.600 0.060 0.000 1.050 7 K CA 1.705 57.911 56.287 -0.135 0.000 0.935 7 K CB -0.331 32.120 32.500 -0.082 0.000 0.715 7 K HN 0.536 nan 8.250 nan 0.000 0.439 8 M N -0.212 119.424 119.600 0.059 0.000 2.067 8 M HA -0.144 4.336 4.480 -0.001 0.000 0.260 8 M C 2.067 178.465 176.300 0.164 0.000 1.069 8 M CA 1.649 57.073 55.300 0.207 0.000 1.117 8 M CB -0.447 32.157 32.600 0.006 0.000 1.334 8 M HN 0.089 nan 8.290 nan 0.000 0.407 9 I N 0.648 121.185 120.570 -0.055 0.000 2.127 9 I HA -0.332 3.837 4.170 -0.001 0.000 0.241 9 I C 1.976 178.080 176.117 -0.021 0.000 1.075 9 I CA 1.303 62.554 61.300 -0.082 0.000 1.334 9 I CB -0.784 37.051 38.000 -0.275 0.000 1.040 9 I HN 0.345 nan 8.210 nan 0.000 0.405 10 N N 1.149 119.810 118.700 -0.064 0.000 2.244 10 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 10 N C 1.852 177.312 175.510 -0.084 0.000 1.016 10 N CA 1.456 54.464 53.050 -0.070 0.000 0.866 10 N CB -0.715 37.695 38.487 -0.128 0.000 0.980 10 N HN 0.427 nan 8.380 nan 0.000 0.430 11 G N 0.379 109.123 108.800 -0.093 0.000 2.448 11 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.218 11 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.218 11 G C 1.685 176.488 174.900 -0.162 0.000 1.135 11 G CA 0.536 45.430 45.100 -0.343 0.000 0.784 11 G HN 0.149 nan 8.290 nan 0.000 0.543 12 K N -0.460 119.994 120.400 0.090 0.000 2.242 12 K HA 0.324 4.644 4.320 -0.001 0.000 0.200 12 K C 2.056 178.773 176.600 0.195 0.000 1.050 12 K CA 0.306 56.683 56.287 0.150 0.000 0.981 12 K CB 0.167 32.765 32.500 0.164 0.000 0.795 12 K HN 0.331 nan 8.250 nan 0.000 0.477 13 L N -1.004 120.296 121.223 0.130 0.000 2.781 13 L HA 0.230 4.570 4.340 -0.001 0.000 0.245 13 L C 0.663 177.563 176.870 0.050 0.000 1.118 13 L CA 0.063 54.971 54.840 0.113 0.000 0.918 13 L CB 0.937 43.057 42.059 0.103 0.000 1.246 13 L HN 0.213 nan 8.230 nan 0.000 0.526 17 F N 0.543 120.561 119.950 0.113 0.000 2.935 17 F HA -0.312 4.214 4.527 -0.001 0.000 0.317 17 F C 1.870 177.790 175.800 0.200 0.000 0.699 17 F CA 1.252 59.393 58.000 0.235 0.000 1.127 17 F CB -1.983 37.129 39.000 0.188 0.000 1.491 17 F HN 0.519 nan 8.300 nan 0.000 0.337 18 S N -0.104 115.711 115.700 0.191 0.000 2.400 18 S HA -0.193 4.276 4.470 -0.001 0.000 0.232 18 S C 2.100 176.761 174.600 0.103 0.000 1.025 18 S CA 1.077 59.342 58.200 0.108 0.000 0.993 18 S CB -0.333 62.911 63.200 0.073 0.000 0.808 18 S HN 0.487 nan 8.310 nan 0.000 0.478 19 V N 0.466 120.404 119.914 0.040 0.000 2.453 19 V HA -0.208 3.912 4.120 -0.001 0.000 0.252 19 V C 1.540 177.547 176.094 -0.144 0.000 1.068 19 V CA 1.750 63.984 62.300 -0.109 0.000 1.070 19 V CB -0.593 31.064 31.823 -0.276 0.000 0.664 19 V HN 0.731 nan 8.190 nan 0.000 0.461 20 W N 0.338 121.657 121.300 0.033 0.000 2.525 20 W HA -0.038 4.622 4.660 -0.000 0.000 0.259 20 W C 2.291 178.746 176.519 -0.107 0.000 1.253 20 W CA 1.265 58.624 57.345 0.023 0.000 1.262 20 W CB -0.601 28.916 29.460 0.095 0.000 1.122 20 W HN 0.325 nan 8.180 nan 0.000 0.607 21 N N -1.607 117.019 118.700 -0.124 0.000 2.494 21 N HA -0.090 4.650 4.740 -0.001 0.000 0.182 21 N C 0.321 175.385 175.510 -0.743 0.000 1.076 21 N CA 0.563 53.328 53.050 -0.474 0.000 0.908 21 N CB -0.108 37.814 38.487 -0.942 0.000 0.967 21 N HN 0.215 nan 8.380 nan 0.000 0.449 22 Y N -0.007 120.139 120.300 -0.257 0.000 2.531 22 Y HA 0.357 4.907 4.550 -0.000 0.000 0.249 22 Y C 0.065 175.844 175.900 -0.202 0.000 1.168 22 Y CA -0.304 57.591 58.100 -0.341 0.000 1.226 22 Y CB 0.630 38.645 38.460 -0.742 0.000 1.177 22 Y HN -0.073 nan 8.280 nan 0.000 0.527 23 I N 1.010 121.528 120.570 -0.087 0.000 2.287 23 I HA 0.128 4.298 4.170 -0.001 0.000 0.290 23 I C 0.214 176.333 176.117 0.004 0.000 1.069 23 I CA -0.323 60.940 61.300 -0.062 0.000 1.237 23 I CB 0.586 38.533 38.000 -0.087 0.000 1.418 23 I HN 0.108 nan 8.210 nan 0.000 0.481 24 S N 5.627 121.351 115.700 0.039 0.000 3.896 24 S HA -0.229 4.240 4.470 -0.001 0.000 0.589 24 S C -1.047 173.507 174.600 -0.078 0.000 0.691 24 S CA -0.016 58.211 58.200 0.045 0.000 1.396 24 S CB -0.920 62.373 63.200 0.156 0.000 0.831 24 S HN 0.623 nan 8.310 nan 0.000 0.800 25 Y N 3.359 123.599 120.300 -0.100 0.000 2.396 25 Y HA 0.551 5.101 4.550 -0.001 0.000 0.332 25 Y C 0.613 176.484 175.900 -0.048 0.000 1.034 25 Y CA 0.951 58.984 58.100 -0.112 0.000 1.057 25 Y CB 1.294 39.681 38.460 -0.122 0.000 1.220 25 Y HN 1.388 nan 8.280 nan 0.000 0.440 26 G N 2.614 111.054 108.800 -0.601 0.000 2.566 26 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.280 26 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.280 26 G C 0.576 175.366 174.900 -0.184 0.000 1.225 26 G CA 0.133 44.943 45.100 -0.484 0.000 0.966 26 G HN 0.952 nan 8.290 nan 0.000 0.560 27 c N -1.268 117.275 118.600 -0.096 0.000 2.912 27 c HA 0.492 5.061 4.570 -0.001 0.000 0.274 27 c C 1.735 175.675 174.090 -0.250 0.000 1.248 27 c CA 1.112 57.359 56.329 -0.136 0.000 1.694 27 c CB -0.885 41.545 42.510 -0.134 0.000 2.024 27 c HN 0.494 nan 8.230 nan 0.000 0.605 28 Y N -1.494 118.863 120.300 0.095 0.000 2.432 28 Y HA 0.261 4.811 4.550 0.001 0.000 0.252 28 Y C 1.263 177.259 175.900 0.160 0.000 1.097 28 Y CA -0.378 57.815 58.100 0.155 0.000 1.250 28 Y CB -0.099 38.501 38.460 0.233 0.000 1.245 28 Y HN 0.076 nan 8.280 nan 0.000 0.522 29 c N 2.427 121.205 118.600 0.296 0.000 2.383 29 c HA 0.655 5.225 4.570 -0.001 0.000 0.350 29 c C 1.148 175.319 174.090 0.134 0.000 1.173 29 c CA 0.516 57.000 56.329 0.258 0.000 1.645 29 c CB -1.419 41.295 42.510 0.340 0.000 2.221 29 c HN 0.801 nan 8.230 nan 0.000 0.528 30 G N 3.106 111.936 108.800 0.049 0.000 2.280 30 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.277 30 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.277 30 G C -1.315 173.518 174.900 -0.112 0.000 1.288 30 G CA -0.994 44.041 45.100 -0.107 0.000 1.075 30 G HN 0.585 nan 8.290 nan 0.000 0.480 31 W N 1.748 123.111 121.300 0.105 0.000 2.251 31 W HA 0.460 5.120 4.660 0.001 0.000 0.327 31 W C 1.166 177.726 176.519 0.068 0.000 1.361 31 W CA 1.642 59.042 57.345 0.092 0.000 1.234 31 W CB 0.056 29.569 29.460 0.089 0.000 1.212 31 W HN 2.044 nan 8.180 nan 0.000 0.557 32 G N 1.270 110.225 108.800 0.258 0.000 2.939 32 G HA2 0.333 4.293 3.960 -0.001 0.000 0.278 32 G HA3 0.333 4.293 3.960 -0.001 0.000 0.278 32 G C -0.182 174.755 174.900 0.062 0.000 1.487 32 G CA -0.463 44.727 45.100 0.151 0.000 0.935 32 G HN 1.500 nan 8.290 nan 0.000 0.553 33 G N -0.505 108.273 108.800 -0.036 0.000 2.717 33 G HA2 0.854 4.813 3.960 -0.001 0.000 0.300 33 G HA3 0.854 4.813 3.960 -0.001 0.000 0.300 33 G C -0.856 173.769 174.900 -0.457 0.000 1.424 33 G CA 0.726 45.607 45.100 -0.366 0.000 1.033 33 G HN 1.748 nan 8.290 nan 0.000 0.577 34 Q N 1.007 120.360 119.800 -0.746 0.000 2.648 34 Q HA 0.817 5.156 4.340 -0.001 0.000 0.300 34 Q C 0.518 176.390 176.000 -0.214 0.000 0.954 34 Q CA -0.401 55.238 55.803 -0.273 0.000 0.757 34 Q CB 1.500 30.185 28.738 -0.089 0.000 1.482 34 Q HN 2.439 nan 8.270 nan 0.000 0.437 35 G N 0.488 109.316 108.800 0.047 0.000 2.553 35 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.242 35 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.242 35 G C -0.395 174.615 174.900 0.183 0.000 1.277 35 G CA -0.121 45.020 45.100 0.068 0.000 0.910 35 G HN 1.524 nan 8.290 nan 0.000 0.576 36 T N -0.798 113.815 114.554 0.098 0.000 2.829 36 T HA 0.681 5.031 4.350 -0.001 0.000 0.280 36 T C -2.734 171.985 174.700 0.032 0.000 0.999 36 T CA -1.329 60.785 62.100 0.022 0.000 0.983 36 T CB 2.294 71.129 68.868 -0.056 0.000 0.968 36 T HN 0.516 nan 8.240 nan 0.000 0.446 37 P HA 0.084 nan 4.420 nan 0.000 0.263 37 P C 0.616 177.861 177.300 -0.091 0.000 1.175 37 P CA -0.220 62.859 63.100 -0.034 0.000 0.761 37 P CB 0.479 32.079 31.700 -0.167 0.000 0.794 38 K N 1.908 122.207 120.400 -0.168 0.000 2.400 38 K HA 0.047 4.366 4.320 -0.001 0.000 0.194 38 K C 0.416 176.873 176.600 -0.238 0.000 1.033 38 K CA 0.973 57.062 56.287 -0.331 0.000 1.021 38 K CB -0.183 31.831 32.500 -0.812 0.000 0.808 38 K HN 0.668 nan 8.250 nan 0.000 0.505 39 D N -3.206 117.134 120.400 -0.100 0.000 2.879 39 D HA 0.134 4.774 4.640 -0.001 0.000 0.346 39 D C 0.532 176.886 176.300 0.090 0.000 1.390 39 D CA -0.056 53.964 54.000 0.033 0.000 0.838 39 D CB -0.044 40.834 40.800 0.130 0.000 1.416 39 D HN -0.185 nan 8.370 nan 0.000 0.493 40 A N -0.089 122.803 122.820 0.121 0.000 1.865 40 A HA -0.128 4.191 4.320 -0.001 0.000 0.217 40 A C 1.994 179.689 177.584 0.186 0.000 1.191 40 A CA 3.078 55.191 52.037 0.127 0.000 0.623 40 A CB -1.553 17.521 19.000 0.122 0.000 0.826 40 A HN 0.635 nan 8.150 nan 0.000 0.444 41 T N -0.344 114.366 114.554 0.260 0.000 2.684 41 T HA -0.180 4.170 4.350 -0.001 0.000 0.267 41 T C 1.721 176.667 174.700 0.410 0.000 1.036 41 T CA 1.840 64.157 62.100 0.362 0.000 1.148 41 T CB -0.472 68.580 68.868 0.307 0.000 0.863 41 T HN 0.593 nan 8.240 nan 0.000 0.436 42 D N 0.445 121.073 120.400 0.381 0.000 2.178 42 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 42 D C 2.238 178.692 176.300 0.256 0.000 0.980 42 D CA 0.780 54.983 54.000 0.338 0.000 0.842 42 D CB -0.142 40.754 40.800 0.159 0.000 0.948 42 D HN 0.284 nan 8.370 nan 0.000 0.472 43 R N -0.669 119.933 120.500 0.169 0.000 2.115 43 R HA -0.043 4.296 4.340 -0.001 0.000 0.226 43 R C 2.111 178.503 176.300 0.153 0.000 1.100 43 R CA 1.133 57.304 56.100 0.118 0.000 0.980 43 R CB -0.407 29.925 30.300 0.053 0.000 0.875 43 R HN 0.215 nan 8.270 nan 0.000 0.445 44 c N -0.272 118.421 118.600 0.155 0.000 2.413 44 c HA -0.147 4.422 4.570 -0.001 0.000 0.276 44 c C 2.800 176.934 174.090 0.074 0.000 1.248 44 c CA 0.589 56.948 56.329 0.050 0.000 1.742 44 c CB -0.969 41.531 42.510 -0.018 0.000 2.017 44 c HN 0.681 nan 8.230 nan 0.000 0.481 45 c N -0.328 118.422 118.600 0.249 0.000 2.457 45 c HA -0.063 4.507 4.570 -0.001 0.000 0.278 45 c C 2.402 176.608 174.090 0.193 0.000 1.309 45 c CA 0.566 57.059 56.329 0.273 0.000 1.735 45 c CB -1.631 41.119 42.510 0.400 0.000 1.992 45 c HN 0.668 nan 8.230 nan 0.000 0.493 46 F N 1.898 121.834 119.950 -0.024 0.000 2.102 46 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 46 F C 2.236 177.935 175.800 -0.170 0.000 1.105 46 F CA 1.749 59.578 58.000 -0.285 0.000 1.239 46 F CB -0.591 38.084 39.000 -0.540 0.000 0.991 46 F HN 0.027 nan 8.300 nan 0.000 0.474 47 V N 0.519 120.383 119.914 -0.083 0.000 2.287 47 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 47 V C 2.620 178.579 176.094 -0.225 0.000 1.053 47 V CA 2.376 64.576 62.300 -0.168 0.000 1.027 47 V CB -1.108 30.684 31.823 -0.052 0.000 0.646 47 V HN 0.535 nan 8.190 nan 0.000 0.447 48 H N -0.115 118.796 119.070 -0.265 0.000 2.353 48 H HA -0.203 4.352 4.556 -0.002 0.000 0.300 48 H C 2.286 177.352 175.328 -0.437 0.000 1.090 48 H CA 2.130 57.952 56.048 -0.377 0.000 1.327 48 H CB -0.076 29.445 29.762 -0.401 0.000 1.383 48 H HN 0.488 nan 8.280 nan 0.000 0.508 49 D N 0.220 120.459 120.400 -0.267 0.000 2.117 49 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 49 D C 2.464 178.597 176.300 -0.278 0.000 0.987 49 D CA 1.295 55.149 54.000 -0.243 0.000 0.829 49 D CB -0.661 40.094 40.800 -0.074 0.000 0.961 49 D HN 0.369 nan 8.370 nan 0.000 0.460 50 c N -0.248 118.115 118.600 -0.396 0.000 2.446 50 c HA -0.097 4.473 4.570 -0.001 0.000 0.277 50 c C 3.149 177.104 174.090 -0.226 0.000 1.275 50 c CA 0.639 56.761 56.329 -0.345 0.000 1.727 50 c CB -1.269 40.955 42.510 -0.476 0.000 2.010 50 c HN 0.574 nan 8.230 nan 0.000 0.486 51 c N -0.211 118.235 118.600 -0.256 0.000 2.413 51 c HA -0.155 4.414 4.570 -0.001 0.000 0.277 51 c C 2.592 176.636 174.090 -0.078 0.000 1.265 51 c CA 1.074 57.289 56.329 -0.190 0.000 1.752 51 c CB -1.475 40.881 42.510 -0.257 0.000 1.998 51 c HN 0.653 nan 8.230 nan 0.000 0.489 52 Y N 1.084 121.172 120.300 -0.353 0.000 2.220 52 Y HA 0.100 4.649 4.550 -0.001 0.000 0.291 52 Y C 2.699 178.493 175.900 -0.177 0.000 1.129 52 Y CA 1.337 59.269 58.100 -0.280 0.000 1.161 52 Y CB -1.419 36.865 38.460 -0.293 0.000 0.997 52 Y HN 0.367 nan 8.280 nan 0.000 0.522 53 G N -0.379 108.426 108.800 0.007 0.000 2.485 53 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.221 53 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.221 53 G C 1.779 176.652 174.900 -0.046 0.000 1.115 53 G CA 0.600 45.684 45.100 -0.025 0.000 0.751 53 G HN 0.303 nan 8.290 nan 0.000 0.567 54 R N -0.577 119.885 120.500 -0.063 0.000 2.310 54 R HA 0.178 4.518 4.340 -0.001 0.000 0.202 54 R C 0.028 176.287 176.300 -0.069 0.000 0.933 54 R CA -0.267 55.794 56.100 -0.065 0.000 1.054 54 R CB 0.365 30.621 30.300 -0.073 0.000 0.985 54 R HN 0.209 nan 8.270 nan 0.000 0.489 55 V N 2.317 122.180 119.914 -0.084 0.000 2.530 55 V HA 0.180 4.299 4.120 -0.001 0.000 0.282 55 V C 0.494 176.537 176.094 -0.085 0.000 1.048 55 V CA 0.015 62.253 62.300 -0.102 0.000 0.997 55 V CB 1.173 32.898 31.823 -0.163 0.000 0.987 55 V HN 0.166 nan 8.190 nan 0.000 0.477 68 P HA -0.112 nan 4.420 nan 0.000 0.219 68 P C 0.540 177.593 177.300 -0.412 0.000 1.146 68 P CA 1.223 63.964 63.100 -0.599 0.000 0.808 68 P CB 0.560 31.461 31.700 -1.332 0.000 0.779 69 K N -1.529 118.763 120.400 -0.180 0.000 2.379 69 K HA 0.122 4.441 4.320 -0.001 0.000 0.194 69 K C 1.485 178.106 176.600 0.035 0.000 1.031 69 K CA 0.310 56.613 56.287 0.026 0.000 1.037 69 K CB 0.102 32.666 32.500 0.108 0.000 0.824 69 K HN 0.099 nan 8.250 nan 0.000 0.516 70 L N -0.021 121.199 121.223 -0.006 0.000 2.577 70 L HA 0.250 4.590 4.340 -0.001 0.000 0.225 70 L C 0.663 177.528 176.870 -0.010 0.000 1.053 70 L CA 0.163 55.007 54.840 0.006 0.000 0.866 70 L CB -0.242 41.821 42.059 0.007 0.000 1.132 70 L HN -0.102 nan 8.230 nan 0.000 0.486 71 A N 0.852 123.658 122.820 -0.025 0.000 2.511 71 A HA 0.331 4.651 4.320 -0.001 0.000 0.242 71 A C 0.049 177.612 177.584 -0.035 0.000 1.069 71 A CA 0.180 52.208 52.037 -0.016 0.000 0.763 71 A CB -0.473 18.521 19.000 -0.010 0.000 1.001 71 A HN 0.192 nan 8.150 nan 0.000 0.498 72 I N 3.041 123.587 120.570 -0.039 0.000 2.336 72 I HA 0.402 4.571 4.170 -0.001 0.000 0.292 72 I C -0.202 175.892 176.117 -0.038 0.000 0.991 72 I CA -0.455 60.777 61.300 -0.113 0.000 1.227 72 I CB 0.779 38.747 38.000 -0.053 0.000 1.366 72 I HN 0.794 nan 8.210 nan 0.000 0.466 73 Y N 4.886 125.229 120.300 0.071 0.000 2.730 73 Y HA 0.910 5.461 4.550 0.001 0.000 0.325 73 Y C -0.286 175.689 175.900 0.125 0.000 1.132 73 Y CA -1.835 56.306 58.100 0.069 0.000 1.206 73 Y CB 0.494 38.979 38.460 0.041 0.000 1.390 73 Y HN 0.462 nan 8.280 nan 0.000 0.555 74 A N 0.826 123.908 122.820 0.437 0.000 2.330 74 A HA 0.790 5.110 4.320 -0.001 0.000 0.327 74 A C -1.534 176.292 177.584 0.404 0.000 1.155 74 A CA -0.529 51.689 52.037 0.302 0.000 0.803 74 A CB 0.155 19.235 19.000 0.134 0.000 1.208 74 A HN 1.135 nan 8.150 nan 0.000 0.477 75 Y N -0.256 120.136 120.300 0.154 0.000 2.750 75 Y HA 0.743 5.292 4.550 -0.002 0.000 0.335 75 Y C -0.509 175.413 175.900 0.037 0.000 1.252 75 Y CA -0.346 57.801 58.100 0.077 0.000 1.064 75 Y CB 0.640 39.179 38.460 0.132 0.000 1.321 75 Y HN 1.447 nan 8.280 nan 0.000 0.451 76 S N 0.098 115.682 115.700 -0.193 0.000 2.636 76 S HA 0.684 5.153 4.470 -0.001 0.000 0.266 76 S C -2.153 172.395 174.600 -0.088 0.000 1.147 76 S CA -0.970 57.091 58.200 -0.231 0.000 0.815 76 S CB 1.342 64.463 63.200 -0.132 0.000 1.119 76 S HN 0.692 nan 8.310 nan 0.000 0.470 77 F N 1.232 121.174 119.950 -0.013 0.000 2.427 77 F HA 0.742 5.269 4.527 -0.001 0.000 0.346 77 F C 0.231 176.027 175.800 -0.007 0.000 1.120 77 F CA -0.329 57.684 58.000 0.021 0.000 1.033 77 F CB 2.021 41.034 39.000 0.022 0.000 1.126 77 F HN 0.627 nan 8.300 nan 0.000 0.462 78 K N 4.219 124.695 120.400 0.128 0.000 2.521 78 K HA 0.336 4.656 4.320 -0.001 0.000 0.248 78 K C -0.511 176.137 176.600 0.080 0.000 0.978 78 K CA -0.655 55.677 56.287 0.074 0.000 0.947 78 K CB 0.353 32.866 32.500 0.022 0.000 1.165 78 K HN 0.516 nan 8.250 nan 0.000 0.445 79 K N 3.326 123.774 120.400 0.081 0.000 3.244 79 K HA -0.229 4.091 4.320 -0.001 0.000 0.270 79 K C 0.480 177.130 176.600 0.082 0.000 1.016 79 K CA 0.685 57.009 56.287 0.061 0.000 0.754 79 K CB -1.903 30.619 32.500 0.036 0.000 1.326 79 K HN 1.129 nan 8.250 nan 0.000 0.465 80 G N -0.311 108.574 108.800 0.141 0.000 2.184 80 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.264 80 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.264 80 G C -0.218 174.835 174.900 0.255 0.000 0.975 80 G CA 0.592 45.797 45.100 0.176 0.000 0.642 80 G HN 0.585 nan 8.290 nan 0.000 0.536 81 N N -0.249 118.568 118.700 0.196 0.000 2.342 81 N HA 0.579 5.318 4.740 -0.001 0.000 0.293 81 N C 0.191 175.604 175.510 -0.160 0.000 1.026 81 N CA -0.956 52.114 53.050 0.033 0.000 0.857 81 N CB 1.528 40.004 38.487 -0.019 0.000 1.256 81 N HN 0.170 nan 8.380 nan 0.000 0.484 82 I N 1.811 122.149 120.570 -0.386 0.000 2.752 82 I HA 0.030 4.200 4.170 -0.001 0.000 0.287 82 I C -0.187 175.765 176.117 -0.275 0.000 1.188 82 I CA 0.069 61.008 61.300 -0.602 0.000 1.427 82 I CB 0.503 38.206 38.000 -0.494 0.000 1.365 82 I HN 0.153 nan 8.210 nan 0.000 0.585 83 V N 5.838 125.636 119.914 -0.193 0.000 2.498 83 V HA 0.131 4.250 4.120 -0.001 0.000 0.283 83 V C -0.338 175.742 176.094 -0.023 0.000 1.015 83 V CA -0.709 61.536 62.300 -0.091 0.000 0.867 83 V CB 1.310 33.093 31.823 -0.067 0.000 1.025 83 V HN 0.839 nan 8.190 nan 0.000 0.441 84 c N 4.679 123.251 118.600 -0.045 0.000 2.651 84 c HA 0.518 5.087 4.570 -0.001 0.000 0.410 84 c C 1.593 175.677 174.090 -0.010 0.000 1.372 84 c CA 0.541 56.853 56.329 -0.027 0.000 1.707 84 c CB -0.462 41.977 42.510 -0.119 0.000 2.501 84 c HN 1.052 nan 8.230 nan 0.000 0.598 85 G N 3.783 112.602 108.800 0.032 0.000 2.666 85 G HA2 0.452 4.412 3.960 -0.001 0.000 0.207 85 G HA3 0.452 4.412 3.960 -0.001 0.000 0.207 85 G C -0.033 174.874 174.900 0.010 0.000 1.481 85 G CA -0.450 44.659 45.100 0.015 0.000 1.071 85 G HN 0.745 nan 8.290 nan 0.000 0.572 89 N N 0.193 118.889 118.700 -0.008 0.000 2.225 89 N HA 0.652 5.392 4.740 -0.001 0.000 0.298 89 N C 0.761 176.259 175.510 -0.020 0.000 1.076 89 N CA 0.430 53.471 53.050 -0.016 0.000 0.792 89 N CB 2.267 40.748 38.487 -0.010 0.000 1.498 89 N HN 0.835 nan 8.380 nan 0.000 0.474 90 G N 0.591 109.374 108.800 -0.028 0.000 2.528 90 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.262 90 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.262 90 G C 1.384 176.257 174.900 -0.044 0.000 1.200 90 G CA 0.367 45.447 45.100 -0.033 0.000 0.951 90 G HN 0.880 nan 8.290 nan 0.000 0.566 91 c N 0.244 118.817 118.600 -0.045 0.000 2.413 91 c HA 0.097 4.666 4.570 -0.001 0.000 0.276 91 c C 2.951 177.004 174.090 -0.062 0.000 1.236 91 c CA 2.024 58.316 56.329 -0.061 0.000 1.735 91 c CB -1.853 40.620 42.510 -0.061 0.000 2.031 91 c HN 0.700 nan 8.230 nan 0.000 0.474 92 L N 0.787 121.993 121.223 -0.027 0.000 2.051 92 L HA -0.206 4.134 4.340 -0.001 0.000 0.214 92 L C 3.344 180.184 176.870 -0.050 0.000 1.076 92 L CA 2.125 56.972 54.840 0.011 0.000 0.758 92 L CB -0.864 41.227 42.059 0.054 0.000 0.890 92 L HN 0.451 nan 8.230 nan 0.000 0.433 93 R N 0.598 121.060 120.500 -0.063 0.000 2.073 93 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 93 R C 1.719 177.933 176.300 -0.143 0.000 1.134 93 R CA 2.150 58.191 56.100 -0.098 0.000 0.952 93 R CB -0.583 29.676 30.300 -0.069 0.000 0.850 93 R HN 0.366 nan 8.270 nan 0.000 0.433 94 D N 0.695 121.023 120.400 -0.120 0.000 2.097 94 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 94 D C 2.095 178.294 176.300 -0.169 0.000 0.989 94 D CA 1.421 55.342 54.000 -0.131 0.000 0.827 94 D CB -0.341 40.393 40.800 -0.110 0.000 0.966 94 D HN 0.314 nan 8.370 nan 0.000 0.456 95 I N 0.451 120.916 120.570 -0.176 0.000 2.127 95 I HA -0.303 3.867 4.170 -0.001 0.000 0.241 95 I C 2.739 178.662 176.117 -0.324 0.000 1.075 95 I CA 0.808 61.992 61.300 -0.193 0.000 1.334 95 I CB -0.384 37.553 38.000 -0.105 0.000 1.040 95 I HN 0.140 nan 8.210 nan 0.000 0.405 96 c N 1.069 119.296 118.600 -0.621 0.000 2.413 96 c HA -0.194 4.376 4.570 -0.001 0.000 0.277 96 c C 2.832 176.621 174.090 -0.502 0.000 1.265 96 c CA 1.606 57.306 56.329 -1.049 0.000 1.752 96 c CB -0.838 41.072 42.510 -1.000 0.000 1.998 96 c HN 0.494 nan 8.230 nan 0.000 0.489 97 E N -0.067 119.939 120.200 -0.323 0.000 2.110 97 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 97 E C 2.143 178.629 176.600 -0.190 0.000 0.988 97 E CA 1.800 58.070 56.400 -0.218 0.000 0.804 97 E CB -0.679 28.921 29.700 -0.167 0.000 0.745 97 E HN 0.746 nan 8.360 nan 0.000 0.458 98 c N 0.916 119.405 118.600 -0.185 0.000 2.432 98 c HA -0.116 4.454 4.570 -0.001 0.000 0.277 98 c C 2.130 176.132 174.090 -0.147 0.000 1.249 98 c CA 1.015 57.240 56.329 -0.174 0.000 1.725 98 c CB -0.869 41.559 42.510 -0.137 0.000 2.028 98 c HN 0.500 nan 8.230 nan 0.000 0.477 99 D N 0.081 120.385 120.400 -0.161 0.000 2.117 99 D HA -0.115 4.525 4.640 -0.001 0.000 0.198 99 D C 2.251 178.522 176.300 -0.048 0.000 0.982 99 D CA 0.910 54.801 54.000 -0.181 0.000 0.828 99 D CB -0.599 40.160 40.800 -0.067 0.000 0.967 99 D HN 0.510 nan 8.370 nan 0.000 0.464 100 R N 1.054 121.472 120.500 -0.136 0.000 2.096 100 R HA -0.138 4.202 4.340 -0.001 0.000 0.240 100 R C 2.088 178.312 176.300 -0.127 0.000 1.139 100 R CA 1.334 57.349 56.100 -0.142 0.000 0.952 100 R CB -0.371 29.820 30.300 -0.183 0.000 0.854 100 R HN 0.010 nan 8.270 nan 0.000 0.436 101 V N 1.169 121.002 119.914 -0.135 0.000 2.343 101 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 101 V C 2.566 178.548 176.094 -0.187 0.000 1.051 101 V CA 1.902 64.119 62.300 -0.138 0.000 1.036 101 V CB -0.752 30.994 31.823 -0.129 0.000 0.654 101 V HN 0.598 nan 8.190 nan 0.000 0.451 102 A N -0.022 122.674 122.820 -0.207 0.000 1.902 102 A HA -0.097 4.223 4.320 -0.001 0.000 0.217 102 A C 2.433 179.610 177.584 -0.679 0.000 1.181 102 A CA 2.047 53.824 52.037 -0.434 0.000 0.623 102 A CB -0.794 18.006 19.000 -0.333 0.000 0.818 102 A HN 0.559 nan 8.150 nan 0.000 0.443 103 A N 0.314 122.985 122.820 -0.249 0.000 1.902 103 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 103 A C 1.924 179.436 177.584 -0.120 0.000 1.181 103 A CA 1.784 53.727 52.037 -0.156 0.000 0.623 103 A CB -0.629 18.367 19.000 -0.007 0.000 0.818 103 A HN 0.548 nan 8.150 nan 0.000 0.443 104 N N -0.486 118.144 118.700 -0.117 0.000 2.244 104 N HA -0.136 4.603 4.740 -0.001 0.000 0.183 104 N C 1.746 177.243 175.510 -0.022 0.000 1.016 104 N CA 1.352 54.369 53.050 -0.055 0.000 0.866 104 N CB -0.919 37.522 38.487 -0.077 0.000 0.980 104 N HN 0.579 nan 8.380 nan 0.000 0.430 105 c N 0.426 118.940 118.600 -0.143 0.000 2.425 105 c HA -0.049 4.520 4.570 -0.001 0.000 0.277 105 c C 2.450 176.534 174.090 -0.009 0.000 1.280 105 c CA 0.299 56.558 56.329 -0.116 0.000 1.744 105 c CB -1.431 40.942 42.510 -0.228 0.000 1.989 105 c HN 0.225 nan 8.230 nan 0.000 0.491 106 F N 0.378 120.285 119.950 -0.071 0.000 2.075 106 F HA -0.064 4.464 4.527 0.001 0.000 0.297 106 F C 2.585 178.389 175.800 0.007 0.000 1.113 106 F CA 1.892 59.810 58.000 -0.136 0.000 1.218 106 F CB -1.705 36.957 39.000 -0.563 0.000 0.984 106 F HN 0.417 nan 8.300 nan 0.000 0.472 107 H N 0.745 119.896 119.070 0.135 0.000 2.352 107 H HA -0.213 4.342 4.556 -0.002 0.000 0.299 107 H C 2.212 177.590 175.328 0.084 0.000 1.097 107 H CA 2.117 58.221 56.048 0.094 0.000 1.311 107 H CB -0.366 29.433 29.762 0.062 0.000 1.377 107 H HN 0.421 nan 8.280 nan 0.000 0.504 108 Q N 0.094 120.026 119.800 0.220 0.000 2.170 108 Q HA -0.104 4.236 4.340 -0.001 0.000 0.203 108 Q C 0.864 176.915 176.000 0.084 0.000 0.976 108 Q CA 1.436 57.326 55.803 0.146 0.000 0.858 108 Q CB 0.124 28.932 28.738 0.116 0.000 0.907 108 Q HN 0.428 nan 8.270 nan 0.000 0.433 109 N N 0.548 119.317 118.700 0.115 0.000 2.238 109 N HA -0.023 4.716 4.740 -0.001 0.000 0.222 109 N C 1.035 176.633 175.510 0.147 0.000 1.133 109 N CA 0.273 53.402 53.050 0.131 0.000 0.854 109 N CB 0.462 39.052 38.487 0.172 0.000 1.041 109 N HN 0.495 nan 8.380 nan 0.000 0.510 110 Q N 1.283 121.134 119.800 0.085 0.000 2.096 110 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 110 Q C 1.054 177.102 176.000 0.080 0.000 0.982 110 Q CA 1.987 57.830 55.803 0.068 0.000 0.850 110 Q CB -0.767 27.932 28.738 -0.065 0.000 0.901 110 Q HN 0.292 nan 8.270 nan 0.000 0.422 111 N N 1.172 119.899 118.700 0.046 0.000 2.430 111 N HA -0.148 4.592 4.740 -0.001 0.000 0.186 111 N C 1.181 176.745 175.510 0.090 0.000 1.032 111 N CA 1.702 54.783 53.050 0.052 0.000 0.893 111 N CB -0.344 38.161 38.487 0.030 0.000 0.957 111 N HN 0.523 nan 8.380 nan 0.000 0.442 112 T N -5.421 109.211 114.554 0.130 0.000 3.132 112 T HA 0.093 4.443 4.350 -0.001 0.000 0.274 112 T C -0.052 174.768 174.700 0.201 0.000 1.011 112 T CA -0.832 61.354 62.100 0.143 0.000 0.899 112 T CB -0.824 68.123 68.868 0.132 0.000 1.089 112 T HN 0.242 nan 8.240 nan 0.000 0.543 113 Y N 3.206 123.558 120.300 0.086 0.000 2.721 113 Y HA 0.303 4.852 4.550 -0.002 0.000 0.329 113 Y C 0.164 176.146 175.900 0.137 0.000 1.211 113 Y CA -0.322 57.831 58.100 0.087 0.000 1.512 113 Y CB 0.314 38.739 38.460 -0.058 0.000 1.249 113 Y HN 0.166 nan 8.280 nan 0.000 0.549 114 N N 6.256 124.896 118.700 -0.101 0.000 2.558 114 N HA 0.122 4.861 4.740 -0.001 0.000 0.242 114 N C 0.256 175.630 175.510 -0.227 0.000 0.979 114 N CA -0.279 52.680 53.050 -0.151 0.000 0.931 114 N CB 0.910 39.169 38.487 -0.379 0.000 1.122 114 N HN 0.780 nan 8.380 nan 0.000 0.508 115 K N 1.654 122.032 120.400 -0.036 0.000 2.160 115 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 115 K C 0.816 177.384 176.600 -0.053 0.000 1.047 115 K CA 1.042 57.371 56.287 0.069 0.000 0.930 115 K CB 0.167 32.744 32.500 0.128 0.000 0.720 115 K HN 0.486 nan 8.250 nan 0.000 0.450 116 N N 0.172 118.755 118.700 -0.194 0.000 2.519 116 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 116 N C 1.003 176.372 175.510 -0.236 0.000 1.062 116 N CA 1.055 53.970 53.050 -0.225 0.000 0.910 116 N CB -0.044 38.254 38.487 -0.315 0.000 0.958 116 N HN 0.293 nan 8.380 nan 0.000 0.445 117 Y N 0.908 121.045 120.300 -0.272 0.000 2.523 117 Y HA 0.190 4.740 4.550 -0.001 0.000 0.279 117 Y C 0.616 176.225 175.900 -0.485 0.000 1.139 117 Y CA -0.326 57.464 58.100 -0.516 0.000 1.296 117 Y CB -0.062 37.755 38.460 -1.072 0.000 1.045 117 Y HN -0.159 nan 8.280 nan 0.000 0.538 118 K N 0.728 121.058 120.400 -0.117 0.000 2.451 118 K HA 0.023 4.342 4.320 -0.001 0.000 0.280 118 K C -0.541 176.007 176.600 -0.087 0.000 1.020 118 K CA 0.057 56.241 56.287 -0.171 0.000 1.008 118 K CB -0.156 32.277 32.500 -0.112 0.000 0.917 118 K HN 0.055 nan 8.250 nan 0.000 0.478 119 F N 0.249 120.251 119.950 0.087 0.000 3.027 119 F HA -0.222 4.305 4.527 0.000 0.000 0.276 119 F C 0.132 175.954 175.800 0.037 0.000 0.967 119 F CA -0.250 57.796 58.000 0.076 0.000 0.929 119 F CB -1.892 37.157 39.000 0.082 0.000 0.873 119 F HN 0.449 nan 8.300 nan 0.000 0.787 120 L N 0.735 122.017 121.223 0.100 0.000 2.514 120 L HA 0.242 4.581 4.340 -0.001 0.000 0.280 120 L C 0.991 177.902 176.870 0.069 0.000 1.223 120 L CA 0.466 55.342 54.840 0.059 0.000 0.864 120 L CB 0.785 42.830 42.059 -0.023 0.000 1.118 120 L HN 0.299 nan 8.230 nan 0.000 0.494 121 S N 3.035 118.770 115.700 0.058 0.000 2.558 121 S HA 0.066 4.535 4.470 -0.001 0.000 0.288 121 S C 0.568 175.185 174.600 0.027 0.000 1.318 121 S CA 0.163 58.390 58.200 0.045 0.000 1.056 121 S CB 0.287 63.507 63.200 0.034 0.000 0.853 121 S HN 0.923 nan 8.310 nan 0.000 0.505 125 R N 0.280 120.780 120.500 -0.001 0.000 2.334 125 R HA 0.369 4.708 4.340 -0.001 0.000 0.220 125 R C -0.122 176.163 176.300 -0.025 0.000 0.917 125 R CA 0.720 56.817 56.100 -0.006 0.000 1.073 125 R CB -0.006 30.296 30.300 0.003 0.000 1.056 125 R HN 0.479 nan 8.270 nan 0.000 0.506 126 c N 0.195 118.778 118.600 -0.028 0.000 2.969 126 c HA 0.325 4.895 4.570 -0.001 0.000 0.260 126 c C 1.502 175.577 174.090 -0.027 0.000 1.618 126 c CA -0.682 55.622 56.329 -0.043 0.000 1.774 126 c CB -0.159 42.304 42.510 -0.079 0.000 3.063 126 c HN 0.316 nan 8.230 nan 0.000 0.506 127 R N 0.601 121.093 120.500 -0.013 0.000 2.276 127 R HA 0.061 4.400 4.340 -0.001 0.000 0.203 127 R C 0.886 177.188 176.300 0.002 0.000 1.017 127 R CA 0.439 56.537 56.100 -0.004 0.000 1.010 127 R CB -0.071 30.229 30.300 -0.000 0.000 0.900 127 R HN 0.601 nan 8.270 nan 0.000 0.469 128 Q N 0.585 120.385 119.800 0.001 0.000 2.726 128 Q HA -0.025 4.314 4.340 -0.001 0.000 0.242 128 Q C 0.251 176.262 176.000 0.017 0.000 1.130 128 Q CA 0.547 56.353 55.803 0.006 0.000 1.031 128 Q CB 0.109 28.847 28.738 0.000 0.000 1.326 128 Q HN 0.223 nan 8.270 nan 0.000 0.572 129 T N -1.765 112.800 114.554 0.018 0.000 2.916 129 T HA 0.199 4.549 4.350 -0.001 0.000 0.303 129 T C -0.072 174.659 174.700 0.051 0.000 1.025 129 T CA -0.734 61.384 62.100 0.030 0.000 1.142 129 T CB 0.412 69.293 68.868 0.021 0.000 0.947 129 T HN 0.347 nan 8.240 nan 0.000 0.544 130 S N 3.049 118.799 115.700 0.083 0.000 2.437 130 S HA 0.078 4.548 4.470 -0.001 0.000 0.304 130 S C 0.517 175.203 174.600 0.143 0.000 1.167 130 S CA -0.518 57.775 58.200 0.155 0.000 1.106 130 S CB -0.287 63.020 63.200 0.177 0.000 1.099 130 S HN 0.859 nan 8.310 nan 0.000 0.524 131 E N 2.913 123.161 120.200 0.081 0.000 2.502 131 E HA -0.070 4.279 4.350 -0.001 0.000 0.261 131 E C 0.212 176.931 176.600 0.199 0.000 0.974 131 E CA -0.209 56.188 56.400 -0.006 0.000 0.936 131 E CB 0.440 29.933 29.700 -0.346 0.000 0.926 131 E HN 0.596 nan 8.360 nan 0.000 0.459 132 Q N 2.893 122.799 119.800 0.177 0.000 2.259 132 Q HA 0.313 4.652 4.340 -0.001 0.000 0.246 132 Q C -0.698 175.464 176.000 0.270 0.000 0.920 132 Q CA -0.695 55.231 55.803 0.206 0.000 0.895 132 Q CB 1.311 30.112 28.738 0.106 0.000 1.220 132 Q HN 0.483 nan 8.270 nan 0.000 0.439 133 c N 0.000 118.683 118.600 0.138 0.000 2.653 133 c HA 0.000 4.570 4.570 -0.001 0.000 0.325 133 c CA 0.000 56.326 56.329 -0.004 0.000 1.963 133 c CB 0.000 42.425 42.510 -0.142 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568