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 1shs_1_E DATA FIRST_RESID 33 DATA SEQUENCE TGIQISGKGF MPISIIEGDQ HIKVIAWLPG VNKEDIILNA VGDTLEIRAK DATA SEQUENCE RSPLMITESE RIIYSEIPEE EEIYRTIKLP ATVKEENASA KFENGVLSVI DATA SEQUENCE LPKAESSIKK GINIE 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.688 174.700 -0.019 0.000 1.109 33 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 33 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 34 G N 1.691 110.480 108.800 -0.019 0.000 2.178 34 G HA2 0.462 4.422 3.960 0.000 0.000 0.244 34 G HA3 0.462 4.422 3.960 0.000 0.000 0.244 34 G C -0.537 174.348 174.900 -0.026 0.000 1.213 34 G CA 0.186 45.273 45.100 -0.021 0.000 0.912 34 G HN 0.611 nan 8.290 nan 0.000 0.474 35 I N 1.478 122.031 120.570 -0.029 0.000 2.571 35 I HA 0.210 4.380 4.170 0.000 0.000 0.286 35 I C -0.303 175.792 176.117 -0.038 0.000 1.134 35 I CA -0.179 61.100 61.300 -0.035 0.000 1.052 35 I CB 2.232 40.209 38.000 -0.039 0.000 1.237 35 I HN 0.421 nan 8.210 nan 0.000 0.435 36 Q N 6.369 126.144 119.800 -0.041 0.000 2.339 36 Q HA 0.603 4.943 4.340 0.000 0.000 0.268 36 Q C -0.951 175.016 176.000 -0.054 0.000 1.027 36 Q CA -0.796 54.981 55.803 -0.044 0.000 0.759 36 Q CB 2.513 31.226 28.738 -0.041 0.000 1.244 36 Q HN 0.422 nan 8.270 nan 0.000 0.464 37 I N 1.483 122.019 120.570 -0.056 0.000 2.577 37 I HA 0.582 4.752 4.170 0.000 0.000 0.305 37 I C 0.353 176.428 176.117 -0.070 0.000 0.986 37 I CA -0.534 60.726 61.300 -0.067 0.000 1.189 37 I CB 1.323 39.284 38.000 -0.065 0.000 1.355 37 I HN 0.654 nan 8.210 nan 0.000 0.476 38 S N 2.200 117.845 115.700 -0.090 0.000 2.606 38 S HA 0.767 5.237 4.470 0.000 0.000 0.290 38 S C -0.739 173.764 174.600 -0.163 0.000 1.103 38 S CA 0.041 58.182 58.200 -0.098 0.000 0.870 38 S CB 1.328 64.471 63.200 -0.094 0.000 1.077 38 S HN 1.651 nan 8.310 nan 0.000 0.448 39 G N 1.987 110.713 108.800 -0.123 0.000 2.351 39 G HA2 0.480 4.440 3.960 0.000 0.000 0.279 39 G HA3 0.480 4.440 3.960 0.000 0.000 0.279 39 G C -1.844 173.130 174.900 0.125 0.000 1.297 39 G CA -0.164 44.833 45.100 -0.172 0.000 0.886 39 G HN 1.369 nan 8.290 nan 0.000 0.493 40 K N -1.056 119.583 120.400 0.399 0.000 2.443 40 K HA 0.809 5.129 4.320 0.000 0.000 0.251 40 K C 0.242 176.967 176.600 0.208 0.000 0.972 40 K CA -0.078 56.370 56.287 0.267 0.000 0.833 40 K CB 2.139 34.784 32.500 0.241 0.000 1.317 40 K HN 2.582 nan 8.250 nan 0.000 0.441 41 G N 0.825 109.711 108.800 0.143 0.000 2.730 41 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 41 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 41 G C -1.209 173.806 174.900 0.191 0.000 1.343 41 G CA -0.479 44.712 45.100 0.152 0.000 0.826 41 G HN 0.738 nan 8.290 nan 0.000 0.582 42 F N 1.942 121.932 119.950 0.067 0.000 2.471 42 F HA 0.719 5.246 4.527 0.000 0.000 0.365 42 F C 0.794 176.655 175.800 0.101 0.000 1.095 42 F CA -0.088 57.958 58.000 0.077 0.000 1.174 42 F CB 0.541 39.588 39.000 0.078 0.000 1.105 42 F HN 0.545 nan 8.300 nan 0.000 0.535 43 M N 9.445 128.761 119.600 -0.474 0.000 3.044 43 M HA 0.263 4.743 4.480 0.000 0.000 0.344 43 M C -2.766 173.302 176.300 -0.388 0.000 1.524 43 M CA -1.607 53.480 55.300 -0.356 0.000 0.682 43 M CB 0.758 33.309 32.600 -0.081 0.000 2.220 43 M HN 0.255 nan 8.290 nan 0.000 0.421 44 P HA 0.056 nan 4.420 nan 0.000 0.256 44 P C -0.696 176.402 177.300 -0.337 0.000 1.173 44 P CA 0.231 63.049 63.100 -0.470 0.000 0.768 44 P CB 0.149 31.480 31.700 -0.615 0.000 0.758 45 I N 2.536 122.953 120.570 -0.255 0.000 2.924 45 I HA 0.480 4.650 4.170 0.000 0.000 0.316 45 I C 0.454 176.454 176.117 -0.195 0.000 1.014 45 I CA -0.304 60.889 61.300 -0.179 0.000 1.106 45 I CB 1.423 39.349 38.000 -0.123 0.000 1.311 45 I HN 0.136 nan 8.210 nan 0.000 0.502 46 S N 3.211 118.827 115.700 -0.139 0.000 2.592 46 S HA 0.626 5.096 4.470 0.000 0.000 0.275 46 S C -1.093 173.455 174.600 -0.087 0.000 1.169 46 S CA -0.474 57.651 58.200 -0.125 0.000 0.958 46 S CB 0.881 63.999 63.200 -0.136 0.000 1.095 46 S HN 0.300 nan 8.310 nan 0.000 0.471 47 I N 4.825 125.346 120.570 -0.081 0.000 2.389 47 I HA 0.494 4.664 4.170 0.000 0.000 0.288 47 I C -0.634 175.438 176.117 -0.075 0.000 0.999 47 I CA -0.634 60.621 61.300 -0.074 0.000 1.129 47 I CB 1.320 39.279 38.000 -0.068 0.000 1.288 47 I HN 0.430 nan 8.210 nan 0.000 0.444 48 I N 5.370 125.888 120.570 -0.088 0.000 2.377 48 I HA 0.349 4.519 4.170 0.000 0.000 0.293 48 I C -0.099 175.938 176.117 -0.134 0.000 0.987 48 I CA -0.459 60.784 61.300 -0.095 0.000 1.185 48 I CB 1.925 39.867 38.000 -0.096 0.000 1.341 48 I HN 0.666 nan 8.210 nan 0.000 0.455 49 E N 4.362 124.503 120.200 -0.099 0.000 2.176 49 E HA 0.631 4.981 4.350 0.000 0.000 0.267 49 E C -0.538 176.032 176.600 -0.050 0.000 0.893 49 E CA -0.540 55.803 56.400 -0.094 0.000 0.761 49 E CB 1.814 31.485 29.700 -0.048 0.000 1.133 49 E HN 0.801 nan 8.360 nan 0.000 0.409 50 G N 2.483 111.265 108.800 -0.030 0.000 2.705 50 G HA2 0.118 4.078 3.960 0.000 0.000 0.299 50 G HA3 0.118 4.078 3.960 0.000 0.000 0.299 50 G C 0.047 175.050 174.900 0.171 0.000 1.315 50 G CA -0.398 44.811 45.100 0.181 0.000 1.045 50 G HN 0.617 nan 8.290 nan 0.000 0.517 51 D N -0.811 119.679 120.400 0.149 0.000 2.149 51 D HA -0.019 4.621 4.640 0.000 0.000 0.201 51 D C 1.902 178.252 176.300 0.084 0.000 0.972 51 D CA 1.124 55.173 54.000 0.081 0.000 0.835 51 D CB 0.385 41.208 40.800 0.040 0.000 0.966 51 D HN 0.428 nan 8.370 nan 0.000 0.476 52 Q N -0.496 119.369 119.800 0.107 0.000 2.171 52 Q HA 0.077 4.417 4.340 0.000 0.000 0.218 52 Q C -0.333 175.762 176.000 0.158 0.000 0.822 52 Q CA -0.132 55.711 55.803 0.066 0.000 0.987 52 Q CB 1.016 29.735 28.738 -0.031 0.000 1.144 52 Q HN 0.413 nan 8.270 nan 0.000 0.494 53 H N -2.167 116.903 119.070 -0.000 0.000 2.902 53 H HA 0.502 5.058 4.556 0.000 0.000 0.297 53 H C -1.510 173.817 175.328 -0.001 0.000 1.406 53 H CA -1.310 54.738 56.048 0.000 0.000 1.134 53 H CB 0.574 30.337 29.762 0.003 0.000 1.833 53 H HN -0.059 nan 8.280 nan 0.000 0.527 54 I N 0.741 121.209 120.570 -0.171 0.000 2.569 54 I HA 0.323 4.493 4.170 0.000 0.000 0.290 54 I C -0.525 175.445 176.117 -0.246 0.000 1.088 54 I CA -0.632 60.523 61.300 -0.242 0.000 1.047 54 I CB 2.456 40.398 38.000 -0.097 0.000 1.237 54 I HN 0.350 nan 8.210 nan 0.000 0.421 55 K N 4.759 125.000 120.400 -0.266 0.000 2.164 55 K HA 0.770 5.090 4.320 0.000 0.000 0.258 55 K C -1.492 175.055 176.600 -0.089 0.000 0.951 55 K CA -0.601 55.595 56.287 -0.152 0.000 0.844 55 K CB 2.146 34.557 32.500 -0.148 0.000 1.099 55 K HN 0.334 nan 8.250 nan 0.000 0.435 56 V N 5.368 125.255 119.914 -0.044 0.000 2.525 56 V HA 0.398 4.518 4.120 0.000 0.000 0.299 56 V C -0.729 175.364 176.094 -0.002 0.000 1.034 56 V CA -0.850 61.431 62.300 -0.032 0.000 0.863 56 V CB 1.575 33.382 31.823 -0.026 0.000 0.999 56 V HN 0.646 nan 8.190 nan 0.000 0.423 57 I N 4.006 124.572 120.570 -0.006 0.000 2.441 57 I HA 0.830 5.000 4.170 0.000 0.000 0.295 57 I C 0.272 176.409 176.117 0.034 0.000 0.994 57 I CA -0.096 61.227 61.300 0.038 0.000 1.144 57 I CB 1.980 40.003 38.000 0.038 0.000 1.314 57 I HN 0.715 nan 8.210 nan 0.000 0.445 58 A N 5.125 128.020 122.820 0.124 0.000 2.393 58 A HA 0.668 4.988 4.320 0.000 0.000 0.306 58 A C -1.911 175.881 177.584 0.346 0.000 1.050 58 A CA -0.467 51.652 52.037 0.136 0.000 0.724 58 A CB 0.791 19.848 19.000 0.096 0.000 1.248 58 A HN 0.573 nan 8.150 nan 0.000 0.424 59 W N 2.623 123.922 121.300 -0.003 0.000 2.357 59 W HA 0.533 5.193 4.660 0.000 0.000 0.317 59 W C -0.366 176.206 176.519 0.088 0.000 1.101 59 W CA -0.708 56.664 57.345 0.044 0.000 1.380 59 W CB 0.862 30.327 29.460 0.007 0.000 1.266 59 W HN 0.449 nan 8.180 nan 0.000 0.419 60 L N 7.104 128.526 121.223 0.332 0.000 2.892 60 L HA 0.232 4.572 4.340 0.000 0.000 0.251 60 L C -1.912 175.122 176.870 0.274 0.000 1.339 60 L CA -1.607 53.402 54.840 0.282 0.000 0.900 60 L CB 0.216 42.416 42.059 0.235 0.000 1.246 60 L HN -0.006 nan 8.230 nan 0.000 0.524 61 P HA 0.042 nan 4.420 nan 0.000 0.266 61 P C 1.023 178.398 177.300 0.126 0.000 1.195 61 P CA 1.062 64.222 63.100 0.100 0.000 0.768 61 P CB 1.355 33.075 31.700 0.033 0.000 0.838 62 G N 1.237 110.099 108.800 0.104 0.000 2.245 62 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 62 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 62 G C 0.166 175.133 174.900 0.111 0.000 0.985 62 G CA 0.106 45.259 45.100 0.089 0.000 0.625 62 G HN 0.619 nan 8.290 nan 0.000 0.536 63 V N 1.393 121.401 119.914 0.157 0.000 2.732 63 V HA 0.420 4.540 4.120 0.000 0.000 0.297 63 V C 0.421 176.580 176.094 0.108 0.000 1.060 63 V CA -0.771 61.586 62.300 0.093 0.000 1.038 63 V CB 1.492 33.337 31.823 0.035 0.000 1.003 63 V HN 0.372 nan 8.190 nan 0.000 0.481 64 N N 3.329 122.043 118.700 0.023 0.000 2.444 64 N HA 0.140 4.880 4.740 0.000 0.000 0.271 64 N C 0.902 176.364 175.510 -0.080 0.000 1.069 64 N CA -0.180 52.893 53.050 0.037 0.000 0.965 64 N CB 1.547 40.049 38.487 0.024 0.000 1.092 64 N HN 0.701 nan 8.380 nan 0.000 0.476 65 K N 2.774 123.172 120.400 -0.003 0.000 2.127 65 K HA -0.248 4.072 4.320 0.000 0.000 0.212 65 K C 0.431 176.953 176.600 -0.130 0.000 1.050 65 K CA 2.013 58.223 56.287 -0.129 0.000 0.929 65 K CB 0.150 32.754 32.500 0.173 0.000 0.715 65 K HN 0.509 nan 8.250 nan 0.000 0.457 66 E N 0.118 120.287 120.200 -0.051 0.000 2.476 66 E HA 0.007 4.357 4.350 0.000 0.000 0.191 66 E C 0.295 176.861 176.600 -0.056 0.000 1.064 66 E CA 0.519 56.894 56.400 -0.043 0.000 0.866 66 E CB 0.378 30.071 29.700 -0.012 0.000 0.952 66 E HN 0.365 nan 8.360 nan 0.000 0.492 67 D N 0.006 120.355 120.400 -0.086 0.000 2.398 67 D HA 0.150 4.790 4.640 0.000 0.000 0.210 67 D C 0.151 176.394 176.300 -0.096 0.000 1.094 67 D CA -0.017 53.940 54.000 -0.073 0.000 0.839 67 D CB 0.601 41.365 40.800 -0.059 0.000 0.963 67 D HN 0.228 nan 8.370 nan 0.000 0.506 68 I N 1.412 121.895 120.570 -0.146 0.000 2.396 68 I HA 0.252 4.422 4.170 0.000 0.000 0.292 68 I C 0.106 176.171 176.117 -0.086 0.000 0.999 68 I CA -0.382 60.828 61.300 -0.150 0.000 1.310 68 I CB 1.487 39.324 38.000 -0.272 0.000 1.404 68 I HN -0.351 nan 8.210 nan 0.000 0.496 69 I N 7.041 127.581 120.570 -0.050 0.000 2.418 69 I HA 0.391 4.561 4.170 0.000 0.000 0.287 69 I C -0.733 175.377 176.117 -0.012 0.000 1.008 69 I CA -0.405 60.882 61.300 -0.023 0.000 1.104 69 I CB 1.791 39.789 38.000 -0.004 0.000 1.264 69 I HN 0.360 nan 8.210 nan 0.000 0.438 70 L N 7.932 129.147 121.223 -0.012 0.000 2.356 70 L HA 0.605 4.945 4.340 0.000 0.000 0.277 70 L C -1.138 175.732 176.870 0.000 0.000 0.996 70 L CA -0.351 54.486 54.840 -0.005 0.000 0.822 70 L CB 1.413 43.468 42.059 -0.006 0.000 1.256 70 L HN 0.775 nan 8.230 nan 0.000 0.413 71 N N 3.602 122.303 118.700 0.002 0.000 2.598 71 N HA 0.808 5.548 4.740 0.000 0.000 0.263 71 N C -1.612 173.897 175.510 -0.002 0.000 1.254 71 N CA -0.792 52.259 53.050 0.001 0.000 0.863 71 N CB 2.625 41.114 38.487 0.003 0.000 1.586 71 N HN 0.504 nan 8.380 nan 0.000 0.491 72 A N 0.180 122.998 122.820 -0.002 0.000 2.599 72 A HA 0.842 5.162 4.320 0.000 0.000 0.290 72 A C -1.669 175.913 177.584 -0.004 0.000 1.101 72 A CA -0.723 51.311 52.037 -0.006 0.000 0.674 72 A CB 1.929 20.925 19.000 -0.006 0.000 1.277 72 A HN 0.721 nan 8.150 nan 0.000 0.419 73 V N -0.161 119.749 119.914 -0.007 0.000 3.036 73 V HA 0.604 4.724 4.120 0.000 0.000 0.288 73 V C 0.786 176.876 176.094 -0.007 0.000 1.407 73 V CA 0.981 63.278 62.300 -0.005 0.000 0.983 73 V CB 1.478 33.298 31.823 -0.004 0.000 1.128 73 V HN 3.001 nan 8.190 nan 0.000 0.439 74 G N 5.093 113.890 108.800 -0.004 0.000 2.620 74 G HA2 -0.297 3.663 3.960 0.000 0.000 0.315 74 G HA3 -0.297 3.663 3.960 0.000 0.000 0.315 74 G C 0.409 175.305 174.900 -0.007 0.000 1.179 74 G CA 1.256 46.353 45.100 -0.006 0.000 0.971 74 G HN 1.811 nan 8.290 nan 0.000 0.544 75 D N 1.019 121.412 120.400 -0.011 0.000 2.535 75 D HA 0.298 4.938 4.640 0.000 0.000 0.229 75 D C 0.740 177.028 176.300 -0.020 0.000 1.238 75 D CA 1.171 55.162 54.000 -0.014 0.000 0.824 75 D CB -0.257 40.535 40.800 -0.014 0.000 1.045 75 D HN 1.029 nan 8.370 nan 0.000 0.500 76 T N -0.997 113.545 114.554 -0.021 0.000 2.848 76 T HA 0.580 4.930 4.350 0.000 0.000 0.285 76 T C -0.608 174.076 174.700 -0.026 0.000 0.995 76 T CA -0.983 61.100 62.100 -0.028 0.000 0.970 76 T CB 2.289 71.138 68.868 -0.032 0.000 0.976 76 T HN 0.101 nan 8.240 nan 0.000 0.441 77 L N 1.352 122.557 121.223 -0.031 0.000 2.334 77 L HA 0.816 5.156 4.340 0.000 0.000 0.273 77 L C -0.418 176.431 176.870 -0.036 0.000 1.013 77 L CA -0.595 54.229 54.840 -0.026 0.000 0.816 77 L CB 1.745 43.790 42.059 -0.023 0.000 1.278 77 L HN 0.973 nan 8.230 nan 0.000 0.431 78 E N 4.829 125.012 120.200 -0.027 0.000 2.241 78 E HA 0.515 4.865 4.350 0.000 0.000 0.263 78 E C -1.760 174.836 176.600 -0.007 0.000 0.882 78 E CA -0.582 55.799 56.400 -0.032 0.000 0.769 78 E CB 1.387 31.069 29.700 -0.030 0.000 1.185 78 E HN 0.721 nan 8.360 nan 0.000 0.415 79 I N 4.986 125.557 120.570 0.001 0.000 2.382 79 I HA 0.433 4.603 4.170 0.000 0.000 0.286 79 I C -0.558 175.606 176.117 0.079 0.000 1.002 79 I CA -0.768 60.546 61.300 0.024 0.000 1.135 79 I CB 1.314 39.324 38.000 0.017 0.000 1.288 79 I HN 0.515 nan 8.210 nan 0.000 0.448 80 R N 5.378 125.928 120.500 0.083 0.000 2.575 80 R HA 0.971 5.311 4.340 0.000 0.000 0.293 80 R C -1.306 175.017 176.300 0.037 0.000 0.983 80 R CA -0.757 55.425 56.100 0.137 0.000 0.887 80 R CB 2.143 32.564 30.300 0.202 0.000 1.184 80 R HN 0.573 nan 8.270 nan 0.000 0.445 81 A N 2.389 125.219 122.820 0.016 0.000 2.583 81 A HA 0.742 5.062 4.320 0.000 0.000 0.289 81 A C -1.568 175.997 177.584 -0.033 0.000 1.151 81 A CA -1.170 50.849 52.037 -0.030 0.000 0.695 81 A CB 1.773 20.739 19.000 -0.056 0.000 1.290 81 A HN 0.711 nan 8.150 nan 0.000 0.419 82 K N 0.732 121.110 120.400 -0.038 0.000 2.443 82 K HA 0.578 4.898 4.320 0.000 0.000 0.252 82 K C -1.146 175.447 176.600 -0.012 0.000 0.933 82 K CA -0.631 55.639 56.287 -0.030 0.000 0.792 82 K CB 2.523 34.999 32.500 -0.040 0.000 1.185 82 K HN 0.873 nan 8.250 nan 0.000 0.425 83 R N -0.083 120.420 120.500 0.006 0.000 2.437 83 R HA 0.320 4.660 4.340 0.000 0.000 0.310 83 R C -0.126 176.182 176.300 0.013 0.000 0.955 83 R CA -0.563 55.550 56.100 0.021 0.000 0.851 83 R CB 1.555 31.884 30.300 0.049 0.000 1.161 83 R HN 0.655 nan 8.270 nan 0.000 0.446 84 S N 3.781 119.487 115.700 0.010 0.000 2.584 84 S HA 0.322 4.792 4.470 0.000 0.000 0.270 84 S C -1.678 172.927 174.600 0.008 0.000 1.346 84 S CA -0.858 57.346 58.200 0.005 0.000 1.018 84 S CB 0.322 63.525 63.200 0.005 0.000 0.899 84 S HN 0.694 nan 8.310 nan 0.000 0.542 85 P HA 0.382 nan 4.420 nan 0.000 0.282 85 P C -1.049 176.252 177.300 0.002 0.000 1.259 85 P CA -0.934 62.167 63.100 0.002 0.000 0.826 85 P CB 0.176 31.875 31.700 -0.003 0.000 1.064 86 L N 0.862 122.086 121.223 0.002 0.000 2.615 86 L HA 0.131 4.471 4.340 0.000 0.000 0.271 86 L C 0.916 177.787 176.870 0.002 0.000 1.183 86 L CA 0.357 55.198 54.840 0.003 0.000 0.933 86 L CB -1.041 41.019 42.059 0.002 0.000 1.199 86 L HN 0.352 nan 8.230 nan 0.000 0.487 87 M N 7.062 126.663 119.600 0.003 0.000 2.146 87 M HA 0.567 5.047 4.480 0.000 0.000 0.357 87 M C -0.543 175.759 176.300 0.002 0.000 1.261 87 M CA -0.539 54.762 55.300 0.002 0.000 1.106 87 M CB 0.576 33.178 32.600 0.002 0.000 1.612 87 M HN 0.536 nan 8.290 nan 0.000 0.470 88 I N 2.671 123.243 120.570 0.002 0.000 2.436 88 I HA 0.598 4.768 4.170 0.000 0.000 0.289 88 I C 0.027 176.146 176.117 0.002 0.000 1.010 88 I CA -0.757 60.545 61.300 0.003 0.000 1.098 88 I CB 1.811 39.813 38.000 0.003 0.000 1.266 88 I HN 0.832 nan 8.210 nan 0.000 0.434 89 T N 1.390 115.945 114.554 0.002 0.000 2.906 89 T HA 0.013 4.363 4.350 0.000 0.000 0.320 89 T C 1.179 175.880 174.700 0.002 0.000 1.088 89 T CA 0.728 62.829 62.100 0.002 0.000 1.120 89 T CB 1.021 69.890 68.868 0.002 0.000 1.000 89 T HN 0.961 nan 8.240 nan 0.000 0.550 90 E N 2.070 122.271 120.200 0.001 0.000 2.130 90 E HA -0.182 4.168 4.350 0.000 0.000 0.196 90 E C 2.172 178.773 176.600 0.002 0.000 0.998 90 E CA 2.125 58.525 56.400 0.001 0.000 0.806 90 E CB -0.914 28.786 29.700 0.001 0.000 0.738 90 E HN 0.657 nan 8.360 nan 0.000 0.459 91 S N 0.146 115.847 115.700 0.002 0.000 2.383 91 S HA -0.178 4.292 4.470 0.000 0.000 0.229 91 S C 0.464 175.066 174.600 0.003 0.000 1.030 91 S CA 0.852 59.053 58.200 0.002 0.000 1.002 91 S CB -0.433 62.768 63.200 0.002 0.000 0.829 91 S HN 0.522 nan 8.310 nan 0.000 0.467 92 E N 0.569 120.771 120.200 0.004 0.000 2.349 92 E HA 0.519 4.869 4.350 0.000 0.000 0.262 92 E C -0.524 176.080 176.600 0.007 0.000 1.088 92 E CA -0.502 55.901 56.400 0.005 0.000 0.899 92 E CB 0.616 30.320 29.700 0.006 0.000 1.044 92 E HN 0.342 nan 8.360 nan 0.000 0.420 93 R N 0.786 121.292 120.500 0.010 0.000 2.673 93 R HA 0.421 4.762 4.340 0.000 0.000 0.281 93 R C -0.718 175.593 176.300 0.017 0.000 0.991 93 R CA -0.645 55.462 56.100 0.011 0.000 0.896 93 R CB 1.267 31.574 30.300 0.011 0.000 1.201 93 R HN 0.438 nan 8.270 nan 0.000 0.457 94 I N 3.561 124.141 120.570 0.017 0.000 2.357 94 I HA 0.012 4.182 4.170 0.000 0.000 0.300 94 I C 1.358 177.501 176.117 0.043 0.000 1.159 94 I CA 0.206 61.522 61.300 0.027 0.000 1.339 94 I CB 0.248 38.256 38.000 0.013 0.000 1.458 94 I HN 0.678 nan 8.210 nan 0.000 0.577 95 I N 5.855 126.462 120.570 0.062 0.000 2.423 95 I HA -0.226 3.944 4.170 0.000 0.000 0.254 95 I C 0.178 176.396 176.117 0.168 0.000 1.151 95 I CA 1.350 62.701 61.300 0.085 0.000 1.421 95 I CB 0.063 38.104 38.000 0.067 0.000 1.079 95 I HN 0.548 nan 8.210 nan 0.000 0.431 96 Y N -0.893 119.401 120.300 -0.010 0.000 2.583 96 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 96 Y C -1.095 174.796 175.900 -0.015 0.000 1.185 96 Y CA -1.211 56.882 58.100 -0.012 0.000 1.107 96 Y CB 1.139 39.593 38.460 -0.011 0.000 1.344 96 Y HN -0.222 nan 8.280 nan 0.000 0.463 97 S N 3.547 119.002 115.700 -0.409 0.000 2.563 97 S HA 0.403 4.873 4.470 0.000 0.000 0.279 97 S C -1.128 173.276 174.600 -0.327 0.000 1.155 97 S CA -0.434 57.643 58.200 -0.205 0.000 0.928 97 S CB 1.228 64.375 63.200 -0.089 0.000 1.107 97 S HN 0.814 nan 8.310 nan 0.000 0.462 98 E N 2.886 122.989 120.200 -0.162 0.000 2.526 98 E HA 0.266 4.616 4.350 0.000 0.000 0.208 98 E C -0.511 176.012 176.600 -0.127 0.000 0.997 98 E CA -0.042 56.271 56.400 -0.145 0.000 0.961 98 E CB 0.460 30.130 29.700 -0.051 0.000 1.030 98 E HN 0.549 nan 8.360 nan 0.000 0.483 99 I N 3.758 124.267 120.570 -0.101 0.000 2.352 99 I HA 0.108 4.278 4.170 0.000 0.000 0.290 99 I C -2.013 174.042 176.117 -0.103 0.000 1.036 99 I CA -2.357 58.879 61.300 -0.108 0.000 1.336 99 I CB 0.500 38.464 38.000 -0.060 0.000 1.407 99 I HN -0.141 nan 8.210 nan 0.000 0.497 100 P HA 0.059 nan 4.420 nan 0.000 0.268 100 P C -0.106 177.171 177.300 -0.037 0.000 1.204 100 P CA -0.065 62.988 63.100 -0.079 0.000 0.768 100 P CB 0.856 32.510 31.700 -0.077 0.000 0.842 101 E N 1.291 121.476 120.200 -0.026 0.000 2.170 101 E HA -0.054 4.296 4.350 0.000 0.000 0.191 101 E C 0.762 177.360 176.600 -0.003 0.000 0.981 101 E CA 0.266 56.657 56.400 -0.015 0.000 0.830 101 E CB -0.096 29.592 29.700 -0.020 0.000 0.775 101 E HN 0.649 nan 8.360 nan 0.000 0.470 102 E N 2.462 122.665 120.200 0.004 0.000 2.760 102 E HA -0.182 4.168 4.350 0.000 0.000 0.268 102 E C -0.014 176.591 176.600 0.008 0.000 0.935 102 E CA 0.805 57.209 56.400 0.007 0.000 0.960 102 E CB 0.691 30.404 29.700 0.021 0.000 0.931 102 E HN 0.184 nan 8.360 nan 0.000 0.483 103 E N 2.126 122.322 120.200 -0.008 0.000 2.132 103 E HA -0.022 4.328 4.350 0.000 0.000 0.193 103 E C 0.286 176.871 176.600 -0.025 0.000 0.951 103 E CA 0.156 56.549 56.400 -0.011 0.000 0.843 103 E CB 0.251 29.940 29.700 -0.018 0.000 0.807 103 E HN 0.677 nan 8.360 nan 0.000 0.467 104 E N 2.096 122.262 120.200 -0.056 0.000 2.167 104 E HA 0.252 4.602 4.350 0.000 0.000 0.284 104 E C -0.743 175.779 176.600 -0.129 0.000 1.016 104 E CA -0.199 56.135 56.400 -0.110 0.000 0.817 104 E CB 0.563 30.169 29.700 -0.156 0.000 1.080 104 E HN 0.196 nan 8.360 nan 0.000 0.397 105 I N 2.306 122.814 120.570 -0.103 0.000 2.969 105 I HA 0.645 4.815 4.170 0.000 0.000 0.307 105 I C -1.659 174.497 176.117 0.065 0.000 1.149 105 I CA -0.963 60.325 61.300 -0.020 0.000 1.008 105 I CB 2.173 40.220 38.000 0.078 0.000 1.232 105 I HN 0.505 nan 8.210 nan 0.000 0.435 106 Y N 1.016 121.321 120.300 0.008 0.000 2.774 106 Y HA 0.701 5.251 4.550 0.000 0.000 0.346 106 Y C -1.995 173.899 175.900 -0.010 0.000 1.222 106 Y CA -2.274 55.824 58.100 -0.004 0.000 1.088 106 Y CB 0.938 39.394 38.460 -0.007 0.000 1.354 106 Y HN 0.824 nan 8.280 nan 0.000 0.455 107 R N 0.999 121.494 120.500 -0.008 0.000 2.566 107 R HA 0.586 4.926 4.340 0.000 0.000 0.271 107 R C -1.429 174.763 176.300 -0.181 0.000 1.071 107 R CA -0.459 55.551 56.100 -0.149 0.000 0.915 107 R CB 2.512 32.775 30.300 -0.062 0.000 1.228 107 R HN 0.979 nan 8.270 nan 0.000 0.449 108 T N 0.207 114.627 114.554 -0.223 0.000 2.797 108 T HA 0.687 5.037 4.350 0.000 0.000 0.279 108 T C 0.246 174.879 174.700 -0.112 0.000 0.991 108 T CA -0.644 61.360 62.100 -0.159 0.000 0.979 108 T CB 1.109 69.870 68.868 -0.178 0.000 0.943 108 T HN 0.360 nan 8.240 nan 0.000 0.444 109 I N 2.179 122.701 120.570 -0.079 0.000 2.530 109 I HA 0.426 4.596 4.170 0.000 0.000 0.297 109 I C 0.196 176.282 176.117 -0.053 0.000 1.011 109 I CA -0.983 60.278 61.300 -0.065 0.000 1.107 109 I CB 2.176 40.142 38.000 -0.057 0.000 1.285 109 I HN 0.403 nan 8.210 nan 0.000 0.436 110 K N 6.581 126.951 120.400 -0.049 0.000 2.281 110 K HA 0.517 4.837 4.320 0.000 0.000 0.272 110 K C -0.830 175.747 176.600 -0.037 0.000 1.048 110 K CA -0.513 55.750 56.287 -0.040 0.000 0.898 110 K CB 1.099 33.576 32.500 -0.038 0.000 1.128 110 K HN 0.504 nan 8.250 nan 0.000 0.460 111 L N 4.879 126.082 121.223 -0.033 0.000 2.439 111 L HA 0.249 4.589 4.340 0.000 0.000 0.261 111 L C -1.140 175.714 176.870 -0.026 0.000 1.153 111 L CA -1.666 53.155 54.840 -0.031 0.000 0.808 111 L CB 0.618 42.660 42.059 -0.029 0.000 1.126 111 L HN 0.414 nan 8.230 nan 0.000 0.460 112 P HA 0.116 nan 4.420 nan 0.000 0.255 112 P C -0.502 176.790 177.300 -0.014 0.000 1.357 112 P CA 0.360 63.447 63.100 -0.021 0.000 0.839 112 P CB 0.442 32.129 31.700 -0.022 0.000 1.356 113 A N -0.885 121.927 122.820 -0.013 0.000 2.605 113 A HA 0.578 4.898 4.320 0.000 0.000 0.294 113 A C -0.352 177.229 177.584 -0.005 0.000 1.062 113 A CA -0.451 51.583 52.037 -0.006 0.000 0.682 113 A CB 0.500 19.500 19.000 -0.000 0.000 1.278 113 A HN 0.004 nan 8.150 nan 0.000 0.410 114 T N 0.197 114.751 114.554 -0.001 0.000 2.899 114 T HA 0.603 4.953 4.350 0.000 0.000 0.295 114 T C 0.492 175.195 174.700 0.005 0.000 1.033 114 T CA 0.120 62.219 62.100 -0.001 0.000 1.084 114 T CB 1.048 69.916 68.868 -0.000 0.000 0.979 114 T HN 2.004 nan 8.240 nan 0.000 0.532 115 V N -1.530 118.387 119.914 0.005 0.000 3.160 115 V HA 0.638 4.758 4.120 0.000 0.000 0.310 115 V C -1.093 175.008 176.094 0.011 0.000 1.181 115 V CA -1.503 60.804 62.300 0.011 0.000 1.047 115 V CB 2.021 33.851 31.823 0.011 0.000 1.068 115 V HN 0.810 nan 8.190 nan 0.000 0.441 116 K N 1.409 121.819 120.400 0.016 0.000 2.184 116 K HA 0.291 4.611 4.320 0.000 0.000 0.259 116 K C 0.433 177.041 176.600 0.014 0.000 1.119 116 K CA -0.169 56.126 56.287 0.014 0.000 0.991 116 K CB 1.159 33.668 32.500 0.015 0.000 1.522 116 K HN 0.803 nan 8.250 nan 0.000 0.405 117 E N 1.775 121.981 120.200 0.010 0.000 2.114 117 E HA -0.286 4.064 4.350 0.000 0.000 0.199 117 E C 1.056 177.663 176.600 0.011 0.000 1.008 117 E CA 1.831 58.236 56.400 0.009 0.000 0.810 117 E CB -0.207 29.496 29.700 0.006 0.000 0.739 117 E HN 0.584 nan 8.360 nan 0.000 0.456 118 E N 0.795 121.001 120.200 0.010 0.000 2.130 118 E HA -0.185 4.165 4.350 0.000 0.000 0.196 118 E C 0.803 177.411 176.600 0.013 0.000 0.998 118 E CA 1.481 57.888 56.400 0.010 0.000 0.806 118 E CB -0.239 29.466 29.700 0.008 0.000 0.738 118 E HN 0.275 nan 8.360 nan 0.000 0.459 119 N N 0.121 118.830 118.700 0.015 0.000 2.238 119 N HA 0.252 4.992 4.740 0.000 0.000 0.222 119 N C -0.682 174.843 175.510 0.025 0.000 1.133 119 N CA 0.283 53.344 53.050 0.018 0.000 0.854 119 N CB 0.749 39.246 38.487 0.018 0.000 1.041 119 N HN 0.165 nan 8.380 nan 0.000 0.510 120 A N 0.550 123.385 122.820 0.025 0.000 2.425 120 A HA 0.566 4.886 4.320 0.000 0.000 0.249 120 A C 0.500 178.103 177.584 0.031 0.000 1.084 120 A CA -0.153 51.902 52.037 0.030 0.000 0.781 120 A CB 0.313 19.327 19.000 0.023 0.000 1.019 120 A HN 0.221 nan 8.150 nan 0.000 0.490 121 S N -0.042 115.681 115.700 0.039 0.000 2.689 121 S HA 0.924 5.394 4.470 0.000 0.000 0.306 121 S C -0.338 174.289 174.600 0.045 0.000 1.104 121 S CA -0.164 58.060 58.200 0.040 0.000 0.973 121 S CB 1.923 65.149 63.200 0.044 0.000 1.121 121 S HN 2.025 nan 8.310 nan 0.000 0.523 122 A N 0.831 123.681 122.820 0.051 0.000 2.555 122 A HA 0.708 5.028 4.320 0.000 0.000 0.297 122 A C -1.298 176.335 177.584 0.083 0.000 1.060 122 A CA -0.770 51.306 52.037 0.065 0.000 0.710 122 A CB 1.273 20.307 19.000 0.057 0.000 1.282 122 A HN 0.621 nan 8.150 nan 0.000 0.399 123 K N 0.747 121.210 120.400 0.105 0.000 2.375 123 K HA 0.680 5.000 4.320 0.000 0.000 0.249 123 K C -2.077 174.643 176.600 0.200 0.000 0.942 123 K CA -0.563 55.795 56.287 0.118 0.000 0.806 123 K CB 2.132 34.677 32.500 0.075 0.000 1.227 123 K HN 0.620 nan 8.250 nan 0.000 0.430 124 F N 3.813 123.776 119.950 0.022 0.000 2.716 124 F HA 0.243 4.770 4.527 0.000 0.000 0.354 124 F C -1.310 174.498 175.800 0.014 0.000 1.168 124 F CA -0.466 57.547 58.000 0.022 0.000 1.045 124 F CB 0.919 39.931 39.000 0.021 0.000 1.311 124 F HN 0.470 nan 8.300 nan 0.000 0.477 125 E N 3.867 123.760 120.200 -0.512 0.000 2.290 125 E HA 0.385 4.735 4.350 0.000 0.000 0.274 125 E C -0.772 175.538 176.600 -0.483 0.000 0.889 125 E CA -1.080 55.039 56.400 -0.468 0.000 0.760 125 E CB 1.363 30.945 29.700 -0.197 0.000 1.206 125 E HN 0.425 nan 8.360 nan 0.000 0.419 126 N N 1.589 120.019 118.700 -0.451 0.000 2.758 126 N HA -0.178 4.562 4.740 0.000 0.000 0.248 126 N C 0.719 176.000 175.510 -0.382 0.000 1.076 126 N CA 1.510 54.363 53.050 -0.328 0.000 0.696 126 N CB -1.369 36.983 38.487 -0.225 0.000 0.979 126 N HN 1.192 nan 8.380 nan 0.000 0.550 127 G N -2.464 106.009 108.800 -0.546 0.000 2.166 127 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 127 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 127 G C -0.031 174.808 174.900 -0.102 0.000 0.986 127 G CA 0.564 45.508 45.100 -0.260 0.000 0.683 127 G HN 0.697 nan 8.290 nan 0.000 0.527 128 V N 0.902 120.647 119.914 -0.282 0.000 2.376 128 V HA 0.639 4.759 4.120 0.000 0.000 0.287 128 V C 0.225 176.447 176.094 0.213 0.000 1.015 128 V CA -0.944 61.391 62.300 0.057 0.000 0.834 128 V CB 1.566 33.411 31.823 0.036 0.000 1.001 128 V HN 0.414 nan 8.190 nan 0.000 0.428 129 L N 5.266 126.756 121.223 0.445 0.000 2.326 129 L HA 0.689 5.029 4.340 0.000 0.000 0.278 129 L C 0.256 177.254 176.870 0.214 0.000 1.092 129 L CA 0.818 55.903 54.840 0.408 0.000 0.810 129 L CB 1.571 43.805 42.059 0.292 0.000 1.153 129 L HN 0.740 nan 8.230 nan 0.000 0.439 130 S N 4.204 120.000 115.700 0.160 0.000 2.733 130 S HA 0.664 5.134 4.470 0.000 0.000 0.294 130 S C -0.828 173.819 174.600 0.078 0.000 1.149 130 S CA -0.768 57.492 58.200 0.101 0.000 1.034 130 S CB 1.391 64.642 63.200 0.085 0.000 1.015 130 S HN 0.386 nan 8.310 nan 0.000 0.486 131 V N 4.276 124.222 119.914 0.053 0.000 2.459 131 V HA 0.496 4.616 4.120 0.000 0.000 0.295 131 V C -0.394 175.716 176.094 0.027 0.000 1.029 131 V CA -0.750 61.574 62.300 0.040 0.000 0.874 131 V CB 1.450 33.289 31.823 0.028 0.000 0.985 131 V HN 0.807 nan 8.190 nan 0.000 0.438 132 I N 6.006 126.601 120.570 0.041 0.000 2.339 132 I HA 0.445 4.615 4.170 0.000 0.000 0.290 132 I C -0.733 175.416 176.117 0.054 0.000 0.994 132 I CA -0.338 60.995 61.300 0.055 0.000 1.191 132 I CB 1.549 39.607 38.000 0.096 0.000 1.343 132 I HN 0.408 nan 8.210 nan 0.000 0.458 133 L N 8.538 129.787 121.223 0.043 0.000 2.316 133 L HA 0.439 4.779 4.340 0.000 0.000 0.280 133 L C -2.413 174.507 176.870 0.083 0.000 1.006 133 L CA -1.536 53.330 54.840 0.044 0.000 0.836 133 L CB 1.589 43.655 42.059 0.013 0.000 1.221 133 L HN 0.309 nan 8.230 nan 0.000 0.418 134 P HA 0.110 nan 4.420 nan 0.000 0.271 134 P C -0.604 176.737 177.300 0.068 0.000 1.220 134 P CA -0.418 62.737 63.100 0.092 0.000 0.768 134 P CB 0.586 32.317 31.700 0.051 0.000 0.848 135 K N 2.081 122.529 120.400 0.080 0.000 2.355 135 K HA 0.386 4.706 4.320 0.000 0.000 0.270 135 K C 0.446 177.064 176.600 0.031 0.000 1.003 135 K CA -0.180 56.137 56.287 0.050 0.000 0.957 135 K CB 0.246 32.779 32.500 0.056 0.000 0.939 135 K HN 0.501 nan 8.250 nan 0.000 0.482 136 A N 2.386 125.218 122.820 0.020 0.000 2.351 136 A HA 0.055 4.375 4.320 0.000 0.000 0.257 136 A C 0.897 178.488 177.584 0.012 0.000 1.087 136 A CA -0.310 51.735 52.037 0.014 0.000 0.798 136 A CB 0.385 19.391 19.000 0.009 0.000 1.033 136 A HN 0.865 nan 8.150 nan 0.000 0.488 137 E N 1.034 121.239 120.200 0.008 0.000 2.085 137 E HA -0.172 4.178 4.350 0.000 0.000 0.194 137 E C 2.361 178.964 176.600 0.006 0.000 0.994 137 E CA 1.901 58.305 56.400 0.006 0.000 0.801 137 E CB -0.405 29.298 29.700 0.004 0.000 0.743 137 E HN 0.858 nan 8.360 nan 0.000 0.453 138 S N -0.610 115.093 115.700 0.005 0.000 2.500 138 S HA -0.018 4.452 4.470 0.000 0.000 0.239 138 S C 1.766 176.369 174.600 0.004 0.000 0.989 138 S CA 1.011 59.213 58.200 0.003 0.000 0.951 138 S CB 0.049 63.250 63.200 0.002 0.000 0.759 138 S HN -0.059 nan 8.310 nan 0.000 0.523 139 S N 0.561 116.265 115.700 0.006 0.000 2.593 139 S HA 0.462 4.932 4.470 0.000 0.000 0.236 139 S C 0.147 174.753 174.600 0.010 0.000 0.991 139 S CA -0.583 57.621 58.200 0.006 0.000 0.963 139 S CB 0.010 63.214 63.200 0.007 0.000 0.865 139 S HN 0.484 nan 8.310 nan 0.000 0.488 140 I N 3.376 123.952 120.570 0.010 0.000 2.291 140 I HA 0.183 4.353 4.170 0.000 0.000 0.292 140 I C 0.093 176.215 176.117 0.008 0.000 1.064 140 I CA -0.301 61.006 61.300 0.012 0.000 1.269 140 I CB 0.624 38.630 38.000 0.011 0.000 1.418 140 I HN -0.059 nan 8.210 nan 0.000 0.485 141 K N 6.135 126.541 120.400 0.009 0.000 2.489 141 K HA 0.131 4.451 4.320 0.000 0.000 0.278 141 K C -0.300 176.303 176.600 0.005 0.000 1.000 141 K CA 0.071 56.362 56.287 0.006 0.000 1.012 141 K CB 0.641 33.145 32.500 0.006 0.000 0.903 141 K HN 0.427 nan 8.250 nan 0.000 0.485 142 K N 0.624 121.026 120.400 0.003 0.000 2.156 142 K HA 0.292 4.612 4.320 0.000 0.000 0.254 142 K C 0.148 176.749 176.600 0.002 0.000 0.950 142 K CA -0.597 55.691 56.287 0.003 0.000 0.849 142 K CB 1.820 34.321 32.500 0.002 0.000 1.100 142 K HN 0.705 nan 8.250 nan 0.000 0.434 143 G N 1.582 110.383 108.800 0.002 0.000 2.594 143 G HA2 0.395 4.355 3.960 0.000 0.000 0.243 143 G HA3 0.395 4.355 3.960 0.000 0.000 0.243 143 G C -0.459 174.441 174.900 0.001 0.000 1.229 143 G CA -0.363 44.738 45.100 0.001 0.000 0.843 143 G HN 0.491 nan 8.290 nan 0.000 0.578 144 I N 1.128 121.698 120.570 0.001 0.000 2.534 144 I HA 0.220 4.390 4.170 0.000 0.000 0.288 144 I C -0.712 175.406 176.117 0.000 0.000 1.077 144 I CA -0.933 60.367 61.300 0.000 0.000 1.051 144 I CB 2.089 40.089 38.000 0.000 0.000 1.234 144 I HN 0.411 nan 8.210 nan 0.000 0.425 145 N N 6.847 125.547 118.700 0.000 0.000 2.509 145 N HA 0.619 5.359 4.740 0.000 0.000 0.287 145 N C -0.714 174.796 175.510 -0.000 0.000 1.121 145 N CA -0.469 52.581 53.050 0.000 0.000 0.977 145 N CB 2.286 40.773 38.487 -0.000 0.000 1.167 145 N HN 0.385 nan 8.380 nan 0.000 0.476 146 I N 0.227 120.797 120.570 -0.000 0.000 2.707 146 I HA 0.330 4.500 4.170 0.000 0.000 0.309 146 I C 0.217 176.334 176.117 -0.000 0.000 1.001 146 I CA -0.727 60.573 61.300 -0.000 0.000 1.129 146 I CB 1.463 39.463 38.000 -0.000 0.000 1.308 146 I HN 0.604 nan 8.210 nan 0.000 0.466 147 E N 0.000 120.200 120.200 -0.000 0.000 2.725 147 E HA 0.000 4.350 4.350 0.000 0.000 0.291 147 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 147 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 147 E HN 0.000 nan 8.360 nan 0.000 0.440