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 1gko_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVT 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.026 174.990 0.061 0.000 1.270 10 C CA 0.000 59.050 59.018 0.053 0.000 1.963 10 C CB 0.000 27.787 27.740 0.079 0.000 2.134 11 P HA 0.117 nan 4.420 nan 0.000 0.231 11 P C -0.024 177.317 177.300 0.067 0.000 1.168 11 P CA 0.499 63.695 63.100 0.159 0.000 0.779 11 P CB 0.499 32.409 31.700 0.350 0.000 0.844 12 L N 0.087 121.218 121.223 -0.154 0.000 2.439 12 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 12 L C -1.078 175.689 176.870 -0.172 0.000 0.972 12 L CA -0.718 53.978 54.840 -0.240 0.000 0.836 12 L CB 2.038 43.703 42.059 -0.656 0.000 1.255 12 L HN -0.235 nan 8.230 nan 0.000 0.404 13 M N 5.600 125.117 119.600 -0.139 0.000 2.395 13 M HA 0.611 5.091 4.480 -0.000 0.000 0.307 13 M C -1.919 174.268 176.300 -0.189 0.000 1.091 13 M CA -0.582 54.587 55.300 -0.217 0.000 0.919 13 M CB 2.136 34.572 32.600 -0.274 0.000 1.662 13 M HN 0.395 nan 8.290 nan 0.000 0.440 14 V N 4.680 124.470 119.914 -0.205 0.000 2.495 14 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 14 V C -0.528 175.470 176.094 -0.161 0.000 1.031 14 V CA -0.791 61.419 62.300 -0.150 0.000 0.871 14 V CB 2.043 33.799 31.823 -0.113 0.000 0.988 14 V HN 0.838 nan 8.190 nan 0.000 0.432 15 K N 3.245 123.570 120.400 -0.126 0.000 2.324 15 K HA 0.821 5.141 4.320 -0.000 0.000 0.253 15 K C -1.749 174.791 176.600 -0.101 0.000 0.932 15 K CA -0.505 55.714 56.287 -0.113 0.000 0.799 15 K CB 2.192 34.637 32.500 -0.091 0.000 1.154 15 K HN 0.480 nan 8.250 nan 0.000 0.425 16 V N 5.464 125.303 119.914 -0.125 0.000 2.588 16 V HA 0.474 4.594 4.120 -0.000 0.000 0.304 16 V C -0.579 175.414 176.094 -0.168 0.000 1.042 16 V CA -0.884 61.322 62.300 -0.158 0.000 0.877 16 V CB 1.504 33.187 31.823 -0.235 0.000 0.996 16 V HN 0.691 nan 8.190 nan 0.000 0.425 17 L N 2.880 124.026 121.223 -0.130 0.000 2.333 17 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 17 L C -0.684 176.133 176.870 -0.090 0.000 1.010 17 L CA -0.646 54.139 54.840 -0.092 0.000 0.818 17 L CB 2.218 44.263 42.059 -0.024 0.000 1.306 17 L HN 0.547 nan 8.230 nan 0.000 0.430 18 D N 1.002 121.384 120.400 -0.029 0.000 2.412 18 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 18 D C 0.482 176.887 176.300 0.175 0.000 1.093 18 D CA -0.287 53.769 54.000 0.094 0.000 0.850 18 D CB 2.167 43.065 40.800 0.163 0.000 1.046 18 D HN 0.621 nan 8.370 nan 0.000 0.507 19 A N 3.348 126.309 122.820 0.235 0.000 2.119 19 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 19 A C 1.931 179.621 177.584 0.176 0.000 1.153 19 A CA 0.720 52.866 52.037 0.182 0.000 0.692 19 A CB 0.118 19.220 19.000 0.170 0.000 0.799 19 A HN 0.488 nan 8.150 nan 0.000 0.458 20 V N -0.551 119.517 119.914 0.257 0.000 2.426 20 V HA -0.079 4.041 4.120 -0.000 0.000 0.242 20 V C 2.370 178.558 176.094 0.156 0.000 1.036 20 V CA 1.679 64.091 62.300 0.187 0.000 1.044 20 V CB -0.548 31.397 31.823 0.204 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N -0.014 120.602 120.500 0.193 0.000 2.280 21 R HA 0.257 4.597 4.340 -0.000 0.000 0.195 21 R C 1.519 177.881 176.300 0.104 0.000 0.935 21 R CA 0.671 56.854 56.100 0.139 0.000 1.033 21 R CB 0.258 30.651 30.300 0.155 0.000 0.964 21 R HN 0.551 nan 8.270 nan 0.000 0.489 22 G N 1.914 110.778 108.800 0.106 0.000 2.198 22 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 22 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 22 G C -0.008 174.928 174.900 0.060 0.000 1.042 22 G CA 0.550 45.694 45.100 0.073 0.000 0.791 22 G HN 0.465 nan 8.290 nan 0.000 0.502 23 S N -1.631 114.110 115.700 0.068 0.000 2.740 23 S HA 0.906 5.376 4.470 -0.000 0.000 0.300 23 S C -3.138 171.477 174.600 0.026 0.000 1.147 23 S CA -1.738 56.491 58.200 0.049 0.000 0.871 23 S CB 2.893 66.130 63.200 0.062 0.000 1.173 23 S HN 0.054 nan 8.310 nan 0.000 0.510 24 P HA 0.417 nan 4.420 nan 0.000 0.275 24 P C -1.192 176.074 177.300 -0.055 0.000 1.228 24 P CA -0.281 62.800 63.100 -0.032 0.000 0.786 24 P CB 0.469 32.157 31.700 -0.021 0.000 0.927 25 A N 4.359 127.067 122.820 -0.187 0.000 2.343 25 A HA 0.382 4.702 4.320 -0.000 0.000 0.305 25 A C 0.069 177.525 177.584 -0.213 0.000 1.308 25 A CA -0.266 51.529 52.037 -0.403 0.000 0.949 25 A CB -0.781 17.657 19.000 -0.936 0.000 1.148 25 A HN 0.339 nan 8.150 nan 0.000 0.545 26 I N 1.857 122.420 120.570 -0.012 0.000 2.499 26 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 26 I C 0.995 177.126 176.117 0.024 0.000 0.992 26 I CA -0.504 60.798 61.300 0.004 0.000 1.297 26 I CB 0.296 38.316 38.000 0.034 0.000 1.410 26 I HN 0.844 nan 8.210 nan 0.000 0.507 27 N N 2.451 121.147 118.700 -0.007 0.000 2.740 27 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 27 N C -1.112 174.395 175.510 -0.004 0.000 1.062 27 N CA 0.325 53.373 53.050 -0.003 0.000 0.704 27 N CB -0.781 37.716 38.487 0.017 0.000 0.968 27 N HN 0.366 nan 8.380 nan 0.000 0.547 28 V N 0.473 120.354 119.914 -0.055 0.000 2.439 28 V HA 0.723 4.843 4.120 -0.000 0.000 0.282 28 V C 0.950 177.001 176.094 -0.072 0.000 1.039 28 V CA -0.420 61.834 62.300 -0.077 0.000 0.913 28 V CB 1.351 33.054 31.823 -0.200 0.000 0.983 28 V HN 0.451 nan 8.190 nan 0.000 0.460 29 A N 5.184 127.980 122.820 -0.040 0.000 2.409 29 A HA 0.663 4.982 4.320 -0.000 0.000 0.262 29 A C -0.470 177.089 177.584 -0.041 0.000 1.113 29 A CA -0.213 51.794 52.037 -0.050 0.000 0.790 29 A CB 0.477 19.490 19.000 0.021 0.000 1.046 29 A HN 0.711 nan 8.150 nan 0.000 0.496 30 V N 3.968 123.809 119.914 -0.121 0.000 2.577 30 V HA 0.375 4.495 4.120 -0.000 0.000 0.303 30 V C -0.950 175.025 176.094 -0.198 0.000 1.042 30 V CA -0.533 61.718 62.300 -0.082 0.000 0.872 30 V CB 1.661 33.427 31.823 -0.094 0.000 0.998 30 V HN 1.016 nan 8.190 nan 0.000 0.423 31 H N 1.994 121.002 119.070 -0.104 0.000 2.524 31 H HA 0.808 5.364 4.556 -0.000 0.000 0.353 31 H C -0.694 174.465 175.328 -0.281 0.000 1.136 31 H CA -0.574 55.331 56.048 -0.239 0.000 1.193 31 H CB 2.152 31.759 29.762 -0.258 0.000 1.558 31 H HN 0.443 nan 8.280 nan 0.000 0.515 32 V N 3.892 123.630 119.914 -0.294 0.000 2.588 32 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 32 V C -0.945 174.985 176.094 -0.273 0.000 1.042 32 V CA -0.762 61.471 62.300 -0.113 0.000 0.877 32 V CB 0.995 32.893 31.823 0.124 0.000 0.996 32 V HN 0.540 nan 8.190 nan 0.000 0.425 33 F N 2.439 122.504 119.950 0.191 0.000 2.593 33 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 33 F C 0.118 176.057 175.800 0.233 0.000 1.060 33 F CA -0.848 57.297 58.000 0.243 0.000 0.940 33 F CB 1.969 41.063 39.000 0.157 0.000 1.268 33 F HN 0.327 nan 8.300 nan 0.000 0.475 34 R N 1.677 122.396 120.500 0.365 0.000 2.561 34 R HA 0.424 4.764 4.340 -0.000 0.000 0.297 34 R C -1.152 175.131 176.300 -0.028 0.000 0.969 34 R CA -0.928 55.094 56.100 -0.129 0.000 0.879 34 R CB 1.641 31.684 30.300 -0.429 0.000 1.178 34 R HN 0.718 nan 8.270 nan 0.000 0.445 35 K N 2.613 122.828 120.400 -0.308 0.000 2.339 35 K HA 0.289 4.609 4.320 -0.000 0.000 0.286 35 K C -0.510 175.863 176.600 -0.378 0.000 1.050 35 K CA -0.027 55.891 56.287 -0.615 0.000 0.956 35 K CB 1.136 33.082 32.500 -0.923 0.000 0.990 35 K HN 0.660 nan 8.250 nan 0.000 0.475 36 A N 3.317 125.955 122.820 -0.304 0.000 2.272 36 A HA 0.462 4.782 4.320 -0.000 0.000 0.275 36 A C 1.142 178.608 177.584 -0.197 0.000 1.096 36 A CA 0.316 52.239 52.037 -0.190 0.000 0.822 36 A CB 0.442 19.368 19.000 -0.122 0.000 1.088 36 A HN 0.940 nan 8.150 nan 0.000 0.495 37 A N 0.172 122.910 122.820 -0.137 0.000 1.940 37 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 37 A C 1.287 178.796 177.584 -0.125 0.000 1.176 37 A CA 2.101 54.066 52.037 -0.120 0.000 0.631 37 A CB -0.729 18.222 19.000 -0.082 0.000 0.814 37 A HN 0.892 nan 8.150 nan 0.000 0.446 38 D N -1.931 118.396 120.400 -0.121 0.000 2.323 38 D HA 0.121 4.761 4.640 -0.000 0.000 0.239 38 D C 0.092 176.299 176.300 -0.154 0.000 1.129 38 D CA 0.607 54.539 54.000 -0.114 0.000 0.865 38 D CB -0.465 40.284 40.800 -0.085 0.000 0.913 38 D HN 0.383 nan 8.370 nan 0.000 0.517 39 D N -1.238 119.032 120.400 -0.217 0.000 3.028 39 D HA -0.172 4.468 4.640 -0.000 0.000 0.207 39 D C -0.433 175.627 176.300 -0.400 0.000 1.100 39 D CA 1.623 55.443 54.000 -0.301 0.000 0.995 39 D CB -1.291 39.382 40.800 -0.212 0.000 1.108 39 D HN 0.563 nan 8.370 nan 0.000 0.421 40 T N -3.314 111.041 114.554 -0.332 0.000 2.934 40 T HA 0.548 4.898 4.350 -0.000 0.000 0.283 40 T C 0.071 174.536 174.700 -0.393 0.000 1.005 40 T CA -0.701 61.216 62.100 -0.305 0.000 1.041 40 T CB 0.942 69.739 68.868 -0.118 0.000 1.042 40 T HN 0.213 nan 8.240 nan 0.000 0.505 41 W N 1.197 122.454 121.300 -0.071 0.000 2.358 41 W HA 0.479 5.139 4.660 0.000 0.000 0.307 41 W C 0.420 176.978 176.519 0.066 0.000 1.203 41 W CA -0.543 56.771 57.345 -0.051 0.000 1.279 41 W CB 0.738 30.066 29.460 -0.220 0.000 1.264 41 W HN 0.727 nan 8.180 nan 0.000 0.474 42 E N 5.452 125.861 120.200 0.349 0.000 2.174 42 E HA 0.361 4.711 4.350 -0.000 0.000 0.282 42 E C -2.381 174.487 176.600 0.447 0.000 0.992 42 E CA -2.549 54.033 56.400 0.305 0.000 0.803 42 E CB 1.038 30.846 29.700 0.180 0.000 1.090 42 E HN -0.002 nan 8.360 nan 0.000 0.396 43 P HA 0.011 nan 4.420 nan 0.000 0.265 43 P C -0.835 176.602 177.300 0.228 0.000 1.193 43 P CA 0.290 63.544 63.100 0.256 0.000 0.765 43 P CB 0.375 32.174 31.700 0.166 0.000 0.823 44 F N 3.327 123.255 119.950 -0.036 0.000 2.532 44 F HA 0.588 5.115 4.527 -0.000 0.000 0.278 44 F C 0.280 176.063 175.800 -0.029 0.000 0.975 44 F CA 0.755 58.776 58.000 0.036 0.000 1.292 44 F CB 0.205 39.296 39.000 0.151 0.000 1.112 44 F HN 0.379 nan 8.300 nan 0.000 0.703 45 A N -0.534 122.250 122.820 -0.060 0.000 2.586 45 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 45 A C -1.164 176.316 177.584 -0.174 0.000 1.062 45 A CA 0.048 51.981 52.037 -0.173 0.000 0.666 45 A CB 0.504 19.373 19.000 -0.218 0.000 1.281 45 A HN 0.516 nan 8.150 nan 0.000 0.421 46 S N -0.776 114.799 115.700 -0.208 0.000 2.625 46 S HA 0.997 5.467 4.470 -0.000 0.000 0.271 46 S C -0.149 174.308 174.600 -0.239 0.000 1.161 46 S CA -0.021 58.001 58.200 -0.295 0.000 0.820 46 S CB 1.241 64.150 63.200 -0.486 0.000 1.137 46 S HN 2.712 nan 8.310 nan 0.000 0.470 47 G N 0.242 108.888 108.800 -0.255 0.000 2.340 47 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 47 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 47 G C -2.364 172.443 174.900 -0.156 0.000 1.291 47 G CA -0.914 44.081 45.100 -0.174 0.000 0.841 47 G HN 0.717 nan 8.290 nan 0.000 0.500 48 K N 0.461 120.797 120.400 -0.107 0.000 2.371 48 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 48 K C 0.030 176.587 176.600 -0.072 0.000 0.934 48 K CA -0.650 55.585 56.287 -0.086 0.000 0.798 48 K CB 2.117 34.579 32.500 -0.063 0.000 1.204 48 K HN 0.821 nan 8.250 nan 0.000 0.427 49 T N -0.834 113.673 114.554 -0.078 0.000 2.903 49 T HA 0.076 4.426 4.350 -0.000 0.000 0.314 49 T C 0.809 175.484 174.700 -0.042 0.000 1.078 49 T CA -0.621 61.436 62.100 -0.072 0.000 1.114 49 T CB 0.804 69.611 68.868 -0.102 0.000 0.987 49 T HN 0.585 nan 8.240 nan 0.000 0.548 50 S N 1.327 117.015 115.700 -0.020 0.000 2.666 50 S HA 0.288 4.758 4.470 -0.000 0.000 0.279 50 S C 1.092 175.689 174.600 -0.005 0.000 1.149 50 S CA -0.869 57.329 58.200 -0.004 0.000 1.020 50 S CB 0.421 63.633 63.200 0.020 0.000 1.127 50 S HN 0.779 nan 8.310 nan 0.000 0.537 51 E N 0.654 120.855 120.200 0.001 0.000 2.267 51 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 51 E C 1.853 178.455 176.600 0.003 0.000 0.998 51 E CA 1.302 57.704 56.400 0.003 0.000 0.830 51 E CB -0.237 29.465 29.700 0.004 0.000 0.751 51 E HN 0.744 nan 8.360 nan 0.000 0.491 52 S N -1.060 114.644 115.700 0.007 0.000 2.593 52 S HA 0.159 4.629 4.470 -0.000 0.000 0.217 52 S C 1.551 176.147 174.600 -0.007 0.000 0.966 52 S CA 0.315 58.520 58.200 0.009 0.000 0.914 52 S CB 0.559 63.777 63.200 0.030 0.000 0.776 52 S HN 0.343 nan 8.310 nan 0.000 0.523 53 G N 0.602 109.386 108.800 -0.025 0.000 2.157 53 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.248 53 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.248 53 G C -0.333 174.523 174.900 -0.074 0.000 0.979 53 G CA 0.155 45.216 45.100 -0.064 0.000 0.650 53 G HN 0.629 nan 8.290 nan 0.000 0.529 54 E N -0.773 119.401 120.200 -0.043 0.000 2.207 54 E HA 0.673 5.023 4.350 -0.000 0.000 0.270 54 E C -0.936 175.612 176.600 -0.086 0.000 0.927 54 E CA -1.135 55.212 56.400 -0.087 0.000 0.799 54 E CB 2.368 32.038 29.700 -0.050 0.000 1.172 54 E HN 0.183 nan 8.360 nan 0.000 0.404 55 L N 2.806 123.913 121.223 -0.193 0.000 2.345 55 L HA 0.352 4.692 4.340 -0.000 0.000 0.274 55 L C -1.394 175.335 176.870 -0.235 0.000 0.999 55 L CA -0.269 54.485 54.840 -0.144 0.000 0.849 55 L CB 0.259 42.239 42.059 -0.131 0.000 1.220 55 L HN 0.539 nan 8.230 nan 0.000 0.422 56 H N 2.541 121.574 119.070 -0.061 0.000 2.570 56 H HA 0.702 5.258 4.556 -0.000 0.000 0.342 56 H C 1.008 176.297 175.328 -0.066 0.000 1.245 56 H CA 0.099 56.112 56.048 -0.059 0.000 1.318 56 H CB 1.526 31.260 29.762 -0.046 0.000 1.694 56 H HN 0.734 nan 8.280 nan 0.000 0.592 57 G N 0.158 109.005 108.800 0.078 0.000 2.166 57 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 57 G C 0.966 175.836 174.900 -0.048 0.000 0.986 57 G CA 0.707 45.811 45.100 0.006 0.000 0.683 57 G HN 0.523 nan 8.290 nan 0.000 0.527 58 L N -1.025 120.152 121.223 -0.077 0.000 2.131 58 L HA 0.130 4.470 4.340 -0.000 0.000 0.210 58 L C 1.738 178.527 176.870 -0.136 0.000 1.092 58 L CA 1.952 56.726 54.840 -0.111 0.000 0.759 58 L CB -0.156 41.834 42.059 -0.115 0.000 0.903 58 L HN 0.495 nan 8.230 nan 0.000 0.435 59 T N -2.421 112.064 114.554 -0.116 0.000 2.671 59 T HA 0.401 4.751 4.350 -0.000 0.000 0.300 59 T C -0.798 173.886 174.700 -0.027 0.000 1.238 59 T CA -0.124 61.917 62.100 -0.100 0.000 1.020 59 T CB 1.644 70.486 68.868 -0.044 0.000 1.503 59 T HN 0.158 nan 8.240 nan 0.000 0.497 60 T N -1.017 113.561 114.554 0.041 0.000 2.926 60 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 60 T C 0.823 175.627 174.700 0.173 0.000 1.054 60 T CA -0.556 61.592 62.100 0.080 0.000 1.015 60 T CB 1.595 70.497 68.868 0.056 0.000 1.167 60 T HN 0.633 nan 8.240 nan 0.000 0.526 61 E N 0.273 120.565 120.200 0.153 0.000 2.110 61 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 61 E C 1.832 178.540 176.600 0.181 0.000 0.988 61 E CA 1.315 57.828 56.400 0.188 0.000 0.804 61 E CB -0.040 29.737 29.700 0.129 0.000 0.745 61 E HN 0.744 nan 8.360 nan 0.000 0.458 62 E N 0.656 120.938 120.200 0.137 0.000 2.072 62 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 62 E C 1.978 178.674 176.600 0.160 0.000 0.985 62 E CA 0.801 57.273 56.400 0.120 0.000 0.801 62 E CB 0.076 29.826 29.700 0.082 0.000 0.750 62 E HN 0.071 nan 8.360 nan 0.000 0.452 63 E N -0.182 120.134 120.200 0.194 0.000 2.112 63 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 63 E C 0.051 176.956 176.600 0.507 0.000 0.979 63 E CA 0.240 56.798 56.400 0.263 0.000 0.814 63 E CB -0.022 29.768 29.700 0.150 0.000 0.762 63 E HN 0.144 nan 8.360 nan 0.000 0.460 64 F N 3.036 123.161 119.950 0.291 0.000 2.678 64 F HA 0.084 4.611 4.527 -0.000 0.000 0.358 64 F C 0.346 176.257 175.800 0.185 0.000 1.256 64 F CA -1.022 57.142 58.000 0.274 0.000 1.278 64 F CB -0.769 38.323 39.000 0.152 0.000 1.681 64 F HN -0.323 nan 8.300 nan 0.000 0.661 65 V N 0.935 120.954 119.914 0.176 0.000 3.441 65 V HA 0.301 4.420 4.120 -0.000 0.000 0.300 65 V C 0.569 176.614 176.094 -0.082 0.000 1.062 65 V CA -1.124 61.193 62.300 0.028 0.000 1.064 65 V CB 0.556 32.426 31.823 0.079 0.000 1.197 65 V HN 0.508 nan 8.190 nan 0.000 0.451 66 E N 0.197 120.355 120.200 -0.070 0.000 2.413 66 E HA 0.471 4.821 4.350 -0.000 0.000 0.263 66 E C 0.106 176.663 176.600 -0.072 0.000 1.015 66 E CA 0.732 57.087 56.400 -0.074 0.000 0.916 66 E CB 0.246 29.918 29.700 -0.047 0.000 0.947 66 E HN 1.296 nan 8.360 nan 0.000 0.440 67 G N 2.712 111.467 108.800 -0.076 0.000 2.324 67 G HA2 0.211 4.171 3.960 -0.000 0.000 0.293 67 G HA3 0.211 4.171 3.960 -0.000 0.000 0.293 67 G C -1.407 173.324 174.900 -0.282 0.000 1.297 67 G CA -0.929 44.019 45.100 -0.255 0.000 0.853 67 G HN 0.522 nan 8.290 nan 0.000 0.535 68 I N 0.876 121.195 120.570 -0.418 0.000 2.321 68 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 68 I C -0.936 174.939 176.117 -0.403 0.000 0.998 68 I CA -0.616 60.517 61.300 -0.278 0.000 1.227 68 I CB 1.188 39.092 38.000 -0.160 0.000 1.368 68 I HN 0.384 nan 8.210 nan 0.000 0.466 69 Y N 5.064 125.123 120.300 -0.401 0.000 2.468 69 Y HA 0.497 5.047 4.550 -0.000 0.000 0.342 69 Y C -0.041 175.674 175.900 -0.309 0.000 1.021 69 Y CA -0.906 56.967 58.100 -0.379 0.000 1.079 69 Y CB 1.799 39.828 38.460 -0.719 0.000 1.226 69 Y HN 0.380 nan 8.280 nan 0.000 0.460 70 K N 1.930 122.347 120.400 0.028 0.000 2.292 70 K HA 0.739 5.059 4.320 -0.000 0.000 0.257 70 K C -1.923 174.749 176.600 0.121 0.000 0.940 70 K CA -0.610 55.619 56.287 -0.097 0.000 0.811 70 K CB 1.264 33.342 32.500 -0.704 0.000 1.120 70 K HN 0.539 nan 8.250 nan 0.000 0.428 71 V N 4.423 124.429 119.914 0.154 0.000 2.384 71 V HA 0.262 4.382 4.120 -0.000 0.000 0.287 71 V C -0.572 175.577 176.094 0.091 0.000 1.020 71 V CA -0.673 61.719 62.300 0.155 0.000 0.850 71 V CB 1.283 33.216 31.823 0.184 0.000 0.987 71 V HN 0.853 nan 8.190 nan 0.000 0.436 72 E N 5.568 125.831 120.200 0.104 0.000 2.165 72 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 72 E C -1.587 175.045 176.600 0.052 0.000 0.889 72 E CA -0.744 55.678 56.400 0.037 0.000 0.756 72 E CB 1.643 31.361 29.700 0.030 0.000 1.131 72 E HN 0.535 nan 8.360 nan 0.000 0.411 73 I N 3.463 124.039 120.570 0.009 0.000 2.377 73 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 73 I C 0.037 176.176 176.117 0.035 0.000 0.987 73 I CA -0.631 60.672 61.300 0.005 0.000 1.185 73 I CB 1.494 39.462 38.000 -0.052 0.000 1.341 73 I HN 0.487 nan 8.210 nan 0.000 0.455 74 D N 3.820 124.248 120.400 0.047 0.000 2.619 74 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 74 D C 1.399 177.730 176.300 0.051 0.000 1.133 74 D CA -0.005 54.037 54.000 0.069 0.000 1.017 74 D CB 0.363 41.212 40.800 0.082 0.000 1.077 74 D HN 0.705 nan 8.370 nan 0.000 0.503 75 T N -0.551 114.038 114.554 0.059 0.000 2.867 75 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 75 T C 1.805 176.576 174.700 0.119 0.000 1.057 75 T CA 0.812 62.926 62.100 0.022 0.000 1.136 75 T CB -0.012 68.919 68.868 0.106 0.000 0.874 75 T HN 0.229 nan 8.240 nan 0.000 0.466 76 K N 0.979 121.497 120.400 0.197 0.000 2.026 76 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 76 K C 2.623 179.327 176.600 0.173 0.000 1.048 76 K CA 1.523 57.951 56.287 0.235 0.000 0.929 76 K CB -0.315 32.287 32.500 0.170 0.000 0.713 76 K HN 0.332 nan 8.250 nan 0.000 0.439 77 S N -0.108 115.660 115.700 0.113 0.000 2.419 77 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 77 S C 1.505 176.137 174.600 0.054 0.000 1.016 77 S CA 1.088 59.335 58.200 0.078 0.000 0.974 77 S CB -0.361 62.877 63.200 0.064 0.000 0.786 77 S HN 0.422 nan 8.310 nan 0.000 0.492 78 Y N 0.670 120.908 120.300 -0.103 0.000 2.114 78 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 78 Y C 1.929 177.726 175.900 -0.171 0.000 1.143 78 Y CA 1.533 59.495 58.100 -0.229 0.000 1.135 78 Y CB -0.374 37.807 38.460 -0.464 0.000 0.980 78 Y HN 0.268 nan 8.280 nan 0.000 0.499 79 W N 0.547 121.791 121.300 -0.093 0.000 2.381 79 W HA -0.139 4.521 4.660 -0.000 0.000 0.301 79 W C 2.355 178.788 176.519 -0.144 0.000 1.205 79 W CA 0.773 58.020 57.345 -0.163 0.000 1.285 79 W CB -0.232 29.218 29.460 -0.017 0.000 1.133 79 W HN -0.082 nan 8.180 nan 0.000 0.521 80 K N 0.760 121.250 120.400 0.150 0.000 2.044 80 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 80 K C 2.108 178.716 176.600 0.012 0.000 1.049 80 K CA 1.947 58.278 56.287 0.073 0.000 0.927 80 K CB -0.963 31.572 32.500 0.060 0.000 0.713 80 K HN 0.078 nan 8.250 nan 0.000 0.443 81 A N -0.116 122.680 122.820 -0.040 0.000 2.121 81 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 81 A C 1.582 179.114 177.584 -0.088 0.000 1.154 81 A CA 1.008 53.005 52.037 -0.066 0.000 0.679 81 A CB -0.389 18.559 19.000 -0.086 0.000 0.795 81 A HN 0.247 nan 8.150 nan 0.000 0.458 82 L N -1.338 119.824 121.223 -0.103 0.000 2.653 82 L HA 0.245 4.585 4.340 -0.000 0.000 0.231 82 L C 1.458 178.332 176.870 0.006 0.000 1.153 82 L CA 0.432 55.233 54.840 -0.065 0.000 0.933 82 L CB -0.115 41.894 42.059 -0.083 0.000 1.175 82 L HN 0.533 nan 8.230 nan 0.000 0.473 83 G N 1.227 110.034 108.800 0.011 0.000 2.143 83 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 83 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 83 G C 0.021 174.935 174.900 0.023 0.000 0.991 83 G CA 0.015 45.124 45.100 0.016 0.000 0.689 83 G HN 0.327 nan 8.290 nan 0.000 0.522 84 I N 0.345 120.945 120.570 0.050 0.000 2.530 84 I HA 0.559 4.729 4.170 -0.000 0.000 0.297 84 I C 0.195 176.324 176.117 0.021 0.000 1.011 84 I CA -0.849 60.460 61.300 0.016 0.000 1.107 84 I CB 2.256 40.248 38.000 -0.012 0.000 1.285 84 I HN 0.076 nan 8.210 nan 0.000 0.436 85 S N 7.180 122.858 115.700 -0.036 0.000 2.532 85 S HA 0.487 4.957 4.470 -0.000 0.000 0.318 85 S C -2.054 172.473 174.600 -0.121 0.000 1.083 85 S CA -1.328 56.852 58.200 -0.034 0.000 1.131 85 S CB 0.366 63.552 63.200 -0.024 0.000 0.973 85 S HN 0.405 nan 8.310 nan 0.000 0.468 86 P HA 0.164 nan 4.420 nan 0.000 0.276 86 P C 0.630 177.770 177.300 -0.267 0.000 1.261 86 P CA -0.639 62.281 63.100 -0.301 0.000 0.800 86 P CB 0.736 32.306 31.700 -0.216 0.000 1.066 87 M N -0.109 119.221 119.600 -0.449 0.000 2.552 87 M HA 0.040 4.520 4.480 -0.000 0.000 0.264 87 M C 0.687 176.938 176.300 -0.082 0.000 1.159 87 M CA 0.780 55.869 55.300 -0.352 0.000 1.176 87 M CB -0.409 31.744 32.600 -0.744 0.000 1.327 87 M HN 0.395 nan 8.290 nan 0.000 0.481 88 H N 1.408 120.352 119.070 -0.210 0.000 2.732 88 H HA 0.013 4.569 4.556 0.000 0.000 0.351 88 H C 0.473 175.759 175.328 -0.069 0.000 1.090 88 H CA -0.338 55.653 56.048 -0.096 0.000 1.431 88 H CB 1.180 30.940 29.762 -0.002 0.000 1.447 88 H HN 0.222 nan 8.280 nan 0.000 0.582 89 E N 2.064 122.226 120.200 -0.064 0.000 2.230 89 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 89 E C 0.653 177.267 176.600 0.022 0.000 0.987 89 E CA 0.955 57.326 56.400 -0.048 0.000 0.841 89 E CB 0.452 30.093 29.700 -0.098 0.000 0.783 89 E HN 0.736 nan 8.360 nan 0.000 0.481 90 H N -2.703 116.389 119.070 0.036 0.000 2.886 90 H HA 0.614 5.170 4.556 -0.000 0.000 0.259 90 H C -1.447 173.819 175.328 -0.102 0.000 1.492 90 H CA -0.703 55.342 56.048 -0.004 0.000 1.163 90 H CB 0.710 30.450 29.762 -0.037 0.000 1.872 90 H HN -0.076 nan 8.280 nan 0.000 0.631 91 A N 0.700 123.562 122.820 0.069 0.000 2.427 91 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 91 A C -1.106 176.425 177.584 -0.087 0.000 1.036 91 A CA -0.619 51.215 52.037 -0.339 0.000 0.701 91 A CB 2.042 20.702 19.000 -0.567 0.000 1.250 91 A HN 0.573 nan 8.150 nan 0.000 0.412 92 E N 0.834 120.977 120.200 -0.095 0.000 2.272 92 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 92 E C -1.563 175.087 176.600 0.084 0.000 0.877 92 E CA -0.786 55.623 56.400 0.015 0.000 0.755 92 E CB 2.693 32.417 29.700 0.040 0.000 1.192 92 E HN 0.362 nan 8.360 nan 0.000 0.422 93 V N 3.059 123.043 119.914 0.117 0.000 2.482 93 V HA 0.274 4.394 4.120 -0.000 0.000 0.295 93 V C -0.580 175.672 176.094 0.263 0.000 1.026 93 V CA -0.778 61.651 62.300 0.214 0.000 0.856 93 V CB 1.757 33.711 31.823 0.217 0.000 1.001 93 V HN 0.408 nan 8.190 nan 0.000 0.424 94 V N 6.648 126.709 119.914 0.244 0.000 2.417 94 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 94 V C -0.467 175.824 176.094 0.330 0.000 1.024 94 V CA -0.463 61.967 62.300 0.217 0.000 0.861 94 V CB 1.257 33.167 31.823 0.146 0.000 0.985 94 V HN 0.803 nan 8.190 nan 0.000 0.436 95 F N 1.296 121.331 119.950 0.142 0.000 2.645 95 F HA 0.763 5.290 4.527 -0.000 0.000 0.310 95 F C -0.384 175.491 175.800 0.124 0.000 1.102 95 F CA -0.918 57.153 58.000 0.118 0.000 0.952 95 F CB 1.472 40.525 39.000 0.087 0.000 1.326 95 F HN 0.229 nan 8.300 nan 0.000 0.456 96 T N 2.152 116.830 114.554 0.207 0.000 2.806 96 T HA 0.734 5.084 4.350 -0.000 0.000 0.290 96 T C -0.349 174.454 174.700 0.173 0.000 0.966 96 T CA -0.138 62.019 62.100 0.095 0.000 1.060 96 T CB 0.969 69.892 68.868 0.092 0.000 0.927 96 T HN 0.926 nan 8.240 nan 0.000 0.485 97 A N 3.511 126.354 122.820 0.038 0.000 2.365 97 A HA 0.679 4.999 4.320 -0.000 0.000 0.318 97 A C 0.602 178.150 177.584 -0.059 0.000 1.091 97 A CA -0.836 51.146 52.037 -0.091 0.000 0.763 97 A CB 0.515 19.219 19.000 -0.493 0.000 1.248 97 A HN 0.834 nan 8.150 nan 0.000 0.442 98 N N 0.909 119.682 118.700 0.122 0.000 2.713 98 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 98 N C 0.400 175.934 175.510 0.041 0.000 1.117 98 N CA 1.352 54.443 53.050 0.068 0.000 0.770 98 N CB -0.882 37.541 38.487 -0.107 0.000 1.137 98 N HN 0.943 nan 8.380 nan 0.000 0.566 99 D N -0.957 119.480 120.400 0.062 0.000 2.392 99 D HA -0.017 4.623 4.640 -0.000 0.000 0.228 99 D C 0.213 176.536 176.300 0.037 0.000 1.003 99 D CA 0.565 54.587 54.000 0.037 0.000 0.917 99 D CB -0.015 40.810 40.800 0.042 0.000 0.890 99 D HN 0.159 nan 8.370 nan 0.000 0.532 100 S N -0.493 115.236 115.700 0.048 0.000 3.021 100 S HA 0.540 5.010 4.470 -0.000 0.000 0.252 100 S C 0.324 174.942 174.600 0.030 0.000 0.996 100 S CA -0.139 58.083 58.200 0.035 0.000 1.084 100 S CB 1.202 64.424 63.200 0.037 0.000 1.021 100 S HN 0.749 nan 8.310 nan 0.000 0.566 101 G N 2.376 111.194 108.800 0.030 0.000 2.515 101 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 101 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 101 G C -3.573 171.350 174.900 0.039 0.000 1.274 101 G CA -1.320 43.797 45.100 0.027 0.000 0.874 101 G HN 0.057 nan 8.290 nan 0.000 0.631 102 P HA 0.437 nan 4.420 nan 0.000 0.268 102 P C -0.195 177.145 177.300 0.066 0.000 1.204 102 P CA 0.063 63.203 63.100 0.067 0.000 0.768 102 P CB 0.566 32.307 31.700 0.069 0.000 0.842 103 R N 2.285 122.853 120.500 0.113 0.000 2.774 103 R HA 0.443 4.782 4.340 -0.000 0.000 0.272 103 R C -0.209 176.112 176.300 0.035 0.000 1.000 103 R CA -0.881 55.197 56.100 -0.037 0.000 0.906 103 R CB 1.916 32.037 30.300 -0.298 0.000 1.227 103 R HN 0.463 nan 8.270 nan 0.000 0.468 104 R N 1.607 122.058 120.500 -0.082 0.000 2.312 104 R HA 0.410 4.750 4.340 -0.000 0.000 0.311 104 R C -0.737 175.495 176.300 -0.112 0.000 1.004 104 R CA -0.457 55.666 56.100 0.038 0.000 0.902 104 R CB 0.893 31.206 30.300 0.020 0.000 1.073 104 R HN 0.437 nan 8.270 nan 0.000 0.457 105 Y N 0.228 120.572 120.300 0.074 0.000 2.364 105 Y HA 0.266 4.816 4.550 -0.000 0.000 0.340 105 Y C 0.294 176.146 175.900 -0.079 0.000 0.975 105 Y CA -0.610 57.489 58.100 -0.001 0.000 1.089 105 Y CB 2.474 40.950 38.460 0.026 0.000 1.192 105 Y HN 0.393 nan 8.280 nan 0.000 0.454 106 T N 5.374 119.951 114.554 0.038 0.000 2.809 106 T HA 0.452 4.802 4.350 -0.000 0.000 0.296 106 T C -0.550 174.113 174.700 -0.062 0.000 1.015 106 T CA -0.480 61.600 62.100 -0.034 0.000 0.954 106 T CB 0.107 68.950 68.868 -0.042 0.000 0.950 106 T HN 0.266 nan 8.240 nan 0.000 0.450 107 I N 3.674 124.181 120.570 -0.104 0.000 2.307 107 I HA 0.541 4.710 4.170 -0.000 0.000 0.289 107 I C 0.491 176.559 176.117 -0.082 0.000 1.021 107 I CA -0.820 60.400 61.300 -0.132 0.000 1.224 107 I CB 0.420 38.307 38.000 -0.188 0.000 1.376 107 I HN 0.605 nan 8.210 nan 0.000 0.470 108 A N 5.711 128.500 122.820 -0.051 0.000 2.337 108 A HA 0.916 5.236 4.320 -0.000 0.000 0.329 108 A C -0.347 177.242 177.584 0.009 0.000 1.146 108 A CA -0.534 51.484 52.037 -0.031 0.000 0.800 108 A CB 1.450 20.435 19.000 -0.025 0.000 1.220 108 A HN 0.777 nan 8.150 nan 0.000 0.472 109 A N 2.169 124.996 122.820 0.011 0.000 2.343 109 A HA 0.693 5.013 4.320 -0.000 0.000 0.308 109 A C -0.584 177.031 177.584 0.052 0.000 1.092 109 A CA -0.340 51.739 52.037 0.070 0.000 0.751 109 A CB 0.949 19.975 19.000 0.043 0.000 1.203 109 A HN 1.150 nan 8.150 nan 0.000 0.452 110 M N 3.925 123.590 119.600 0.110 0.000 2.205 110 M HA 0.663 5.143 4.480 -0.000 0.000 0.344 110 M C -1.822 174.581 176.300 0.172 0.000 1.085 110 M CA -0.488 54.870 55.300 0.096 0.000 1.001 110 M CB 0.681 33.332 32.600 0.085 0.000 1.626 110 M HN 0.628 nan 8.290 nan 0.000 0.442 111 L N 3.409 124.735 121.223 0.171 0.000 2.334 111 L HA 0.815 5.155 4.340 -0.000 0.000 0.273 111 L C -0.274 176.910 176.870 0.524 0.000 1.013 111 L CA -0.671 54.367 54.840 0.330 0.000 0.816 111 L CB 1.927 44.128 42.059 0.238 0.000 1.278 111 L HN 0.830 nan 8.230 nan 0.000 0.431 112 S N 0.845 116.846 115.700 0.502 0.000 2.579 112 S HA 0.523 4.993 4.470 -0.000 0.000 0.272 112 S C -2.541 171.992 174.600 -0.111 0.000 1.141 112 S CA -1.095 57.234 58.200 0.216 0.000 0.843 112 S CB 2.201 65.452 63.200 0.085 0.000 1.122 112 S HN 0.321 nan 8.310 nan 0.000 0.468 113 P HA 0.063 nan 4.420 nan 0.000 0.225 113 P C -0.208 176.730 177.300 -0.604 0.000 1.148 113 P CA 1.131 63.774 63.100 -0.761 0.000 0.779 113 P CB -0.117 31.128 31.700 -0.759 0.000 0.780 114 Y N -2.141 117.915 120.300 -0.408 0.000 2.641 114 Y HA 0.450 5.000 4.550 -0.000 0.000 0.248 114 Y C 0.710 176.251 175.900 -0.597 0.000 1.170 114 Y CA -0.150 57.705 58.100 -0.409 0.000 1.201 114 Y CB 0.666 39.022 38.460 -0.173 0.000 1.232 114 Y HN -0.190 nan 8.280 nan 0.000 0.537 115 S N 0.016 115.351 115.700 -0.607 0.000 2.597 115 S HA 0.581 5.051 4.470 -0.000 0.000 0.274 115 S C -2.027 172.648 174.600 0.125 0.000 1.132 115 S CA -0.593 57.495 58.200 -0.186 0.000 0.835 115 S CB 0.633 63.836 63.200 0.005 0.000 1.092 115 S HN 0.215 nan 8.310 nan 0.000 0.457 116 Y N 0.094 120.488 120.300 0.156 0.000 2.571 116 Y HA 0.841 5.391 4.550 -0.000 0.000 0.341 116 Y C -0.788 175.185 175.900 0.120 0.000 1.076 116 Y CA -0.635 57.556 58.100 0.153 0.000 1.029 116 Y CB 1.280 39.861 38.460 0.202 0.000 1.308 116 Y HN 0.709 nan 8.280 nan 0.000 0.461 117 S N 1.745 117.511 115.700 0.110 0.000 2.548 117 S HA 0.777 5.247 4.470 -0.000 0.000 0.286 117 S C -1.380 173.294 174.600 0.123 0.000 1.098 117 S CA -0.213 57.983 58.200 -0.008 0.000 0.930 117 S CB 2.004 65.216 63.200 0.019 0.000 1.070 117 S HN 1.069 nan 8.310 nan 0.000 0.480 118 T N 1.614 116.216 114.554 0.079 0.000 2.909 118 T HA 0.699 5.049 4.350 -0.000 0.000 0.299 118 T C -1.142 173.588 174.700 0.050 0.000 1.073 118 T CA -0.298 61.872 62.100 0.117 0.000 0.999 118 T CB 1.850 70.843 68.868 0.209 0.000 1.098 118 T HN 0.769 nan 8.240 nan 0.000 0.477 119 T N 1.421 115.992 114.554 0.028 0.000 2.903 119 T HA 0.787 5.137 4.350 -0.000 0.000 0.299 119 T C -1.637 173.049 174.700 -0.023 0.000 1.093 119 T CA -0.391 61.712 62.100 0.004 0.000 1.002 119 T CB 1.278 70.147 68.868 0.002 0.000 1.127 119 T HN 0.926 nan 8.240 nan 0.000 0.488 120 A N 3.132 125.938 122.820 -0.024 0.000 2.353 120 A HA 0.729 5.049 4.320 -0.000 0.000 0.299 120 A C -1.045 176.526 177.584 -0.022 0.000 1.089 120 A CA -0.552 51.461 52.037 -0.041 0.000 0.736 120 A CB 1.385 20.354 19.000 -0.051 0.000 1.195 120 A HN 0.751 nan 8.150 nan 0.000 0.447 121 V N 3.276 123.170 119.914 -0.033 0.000 2.370 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.283 121 V C -0.334 175.702 176.094 -0.097 0.000 1.023 121 V CA -0.455 61.815 62.300 -0.049 0.000 0.857 121 V CB 1.441 33.240 31.823 -0.041 0.000 0.985 121 V HN 0.643 nan 8.190 nan 0.000 0.443 122 V N 4.711 124.538 119.914 -0.144 0.000 2.448 122 V HA 0.750 4.870 4.120 -0.000 0.000 0.295 122 V C 0.287 176.254 176.094 -0.212 0.000 1.025 122 V CA -0.268 61.849 62.300 -0.304 0.000 0.859 122 V CB 1.714 33.335 31.823 -0.337 0.000 0.988 122 V HN 1.034 nan 8.190 nan 0.000 0.431 123 T N 0.000 114.424 114.554 -0.216 0.000 3.816 123 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 123 T CA 0.000 62.026 62.100 -0.123 0.000 1.349 123 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 123 T HN 0.000 nan 8.240 nan 0.000 0.658