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_B 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 0.000 174.689 174.700 -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 1.688 110.477 108.800 -0.019 0.000 2.178 34 G HA2 0.463 4.423 3.960 0.000 0.000 0.244 34 G HA3 0.463 4.423 3.960 0.000 0.000 0.244 34 G C -0.537 174.347 174.900 -0.026 0.000 1.213 34 G CA 0.183 45.270 45.100 -0.021 0.000 0.912 34 G HN 0.610 nan 8.290 nan 0.000 0.474 35 I N 1.464 122.017 120.570 -0.030 0.000 2.571 35 I HA 0.214 4.384 4.170 0.000 0.000 0.286 35 I C -0.297 175.798 176.117 -0.038 0.000 1.134 35 I CA -0.185 61.094 61.300 -0.035 0.000 1.052 35 I CB 2.248 40.224 38.000 -0.039 0.000 1.237 35 I HN 0.419 nan 8.210 nan 0.000 0.435 36 Q N 6.341 126.116 119.800 -0.041 0.000 2.327 36 Q HA 0.609 4.949 4.340 0.000 0.000 0.270 36 Q C -0.990 174.977 176.000 -0.054 0.000 1.022 36 Q CA -0.797 54.980 55.803 -0.044 0.000 0.773 36 Q CB 2.552 31.265 28.738 -0.041 0.000 1.251 36 Q HN 0.421 nan 8.270 nan 0.000 0.457 37 I N 1.507 122.043 120.570 -0.056 0.000 2.577 37 I HA 0.589 4.759 4.170 0.000 0.000 0.305 37 I C 0.316 176.391 176.117 -0.070 0.000 0.986 37 I CA -0.554 60.706 61.300 -0.067 0.000 1.189 37 I CB 1.327 39.288 38.000 -0.065 0.000 1.355 37 I HN 0.653 nan 8.210 nan 0.000 0.476 38 S N 2.319 117.964 115.700 -0.091 0.000 2.606 38 S HA 0.793 5.263 4.470 0.000 0.000 0.290 38 S C -0.734 173.769 174.600 -0.163 0.000 1.103 38 S CA 0.040 58.181 58.200 -0.098 0.000 0.870 38 S CB 1.436 64.579 63.200 -0.094 0.000 1.077 38 S HN 1.645 nan 8.310 nan 0.000 0.448 39 G N 1.864 110.591 108.800 -0.123 0.000 2.345 39 G HA2 0.474 4.434 3.960 0.000 0.000 0.285 39 G HA3 0.474 4.434 3.960 0.000 0.000 0.285 39 G C -1.864 173.114 174.900 0.128 0.000 1.297 39 G CA -0.189 44.811 45.100 -0.167 0.000 0.875 39 G HN 1.332 nan 8.290 nan 0.000 0.506 40 K N -1.063 119.580 120.400 0.405 0.000 2.395 40 K HA 0.824 5.144 4.320 0.000 0.000 0.247 40 K C 0.260 176.982 176.600 0.203 0.000 0.973 40 K CA -0.132 56.313 56.287 0.264 0.000 0.828 40 K CB 2.149 34.788 32.500 0.231 0.000 1.272 40 K HN 2.578 nan 8.250 nan 0.000 0.439 41 G N 0.771 109.655 108.800 0.140 0.000 2.730 41 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 41 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 41 G C -1.209 173.802 174.900 0.185 0.000 1.343 41 G CA -0.492 44.696 45.100 0.148 0.000 0.826 41 G HN 0.728 nan 8.290 nan 0.000 0.582 42 F N 2.104 122.094 119.950 0.066 0.000 2.471 42 F HA 0.722 5.249 4.527 0.000 0.000 0.365 42 F C 0.771 176.631 175.800 0.100 0.000 1.095 42 F CA -0.090 57.956 58.000 0.076 0.000 1.174 42 F CB 0.577 39.623 39.000 0.077 0.000 1.105 42 F HN 0.559 nan 8.300 nan 0.000 0.535 43 M N 9.437 128.725 119.600 -0.519 0.000 2.483 43 M HA 0.260 4.740 4.480 0.000 0.000 0.251 43 M C -2.799 173.262 176.300 -0.399 0.000 1.157 43 M CA -1.562 53.507 55.300 -0.386 0.000 0.837 43 M CB 0.783 33.327 32.600 -0.095 0.000 2.535 43 M HN 0.260 nan 8.290 nan 0.000 0.374 44 P HA 0.079 nan 4.420 nan 0.000 0.258 44 P C -0.724 176.376 177.300 -0.333 0.000 1.187 44 P CA 0.179 63.003 63.100 -0.459 0.000 0.767 44 P CB 0.170 31.517 31.700 -0.589 0.000 0.770 45 I N 2.534 122.952 120.570 -0.253 0.000 2.924 45 I HA 0.476 4.646 4.170 0.000 0.000 0.316 45 I C 0.412 176.412 176.117 -0.195 0.000 1.014 45 I CA -0.274 60.918 61.300 -0.179 0.000 1.106 45 I CB 1.475 39.401 38.000 -0.123 0.000 1.311 45 I HN 0.134 nan 8.210 nan 0.000 0.502 46 S N 3.586 119.201 115.700 -0.141 0.000 2.592 46 S HA 0.624 5.094 4.470 0.000 0.000 0.275 46 S C -1.063 173.484 174.600 -0.088 0.000 1.169 46 S CA -0.466 57.658 58.200 -0.126 0.000 0.958 46 S CB 0.890 64.006 63.200 -0.140 0.000 1.095 46 S HN 0.301 nan 8.310 nan 0.000 0.471 47 I N 4.879 125.400 120.570 -0.082 0.000 2.382 47 I HA 0.478 4.648 4.170 0.000 0.000 0.286 47 I C -0.625 175.447 176.117 -0.075 0.000 1.002 47 I CA -0.597 60.658 61.300 -0.074 0.000 1.135 47 I CB 1.228 39.188 38.000 -0.068 0.000 1.288 47 I HN 0.425 nan 8.210 nan 0.000 0.448 48 I N 5.448 125.966 120.570 -0.087 0.000 2.377 48 I HA 0.339 4.510 4.170 0.000 0.000 0.293 48 I C -0.035 176.003 176.117 -0.132 0.000 0.987 48 I CA -0.436 60.807 61.300 -0.094 0.000 1.185 48 I CB 1.883 39.827 38.000 -0.095 0.000 1.341 48 I HN 0.667 nan 8.210 nan 0.000 0.455 49 E N 4.428 124.568 120.200 -0.099 0.000 2.165 49 E HA 0.629 4.980 4.350 0.000 0.000 0.266 49 E C -0.534 176.035 176.600 -0.051 0.000 0.889 49 E CA -0.549 55.795 56.400 -0.094 0.000 0.756 49 E CB 1.795 31.466 29.700 -0.048 0.000 1.131 49 E HN 0.800 nan 8.360 nan 0.000 0.411 50 G N 2.501 111.280 108.800 -0.036 0.000 2.753 50 G HA2 0.117 4.077 3.960 0.000 0.000 0.285 50 G HA3 0.117 4.077 3.960 0.000 0.000 0.285 50 G C 0.051 175.053 174.900 0.169 0.000 1.344 50 G CA -0.396 44.808 45.100 0.173 0.000 1.050 50 G HN 0.616 nan 8.290 nan 0.000 0.532 51 D N -0.795 119.696 120.400 0.151 0.000 2.149 51 D HA -0.022 4.618 4.640 0.000 0.000 0.201 51 D C 1.930 178.281 176.300 0.085 0.000 0.972 51 D CA 1.135 55.184 54.000 0.082 0.000 0.835 51 D CB 0.371 41.195 40.800 0.041 0.000 0.966 51 D HN 0.429 nan 8.370 nan 0.000 0.476 52 Q N -0.516 119.350 119.800 0.110 0.000 2.171 52 Q HA 0.076 4.417 4.340 0.000 0.000 0.218 52 Q C -0.311 175.786 176.000 0.162 0.000 0.822 52 Q CA -0.126 55.718 55.803 0.069 0.000 0.987 52 Q CB 1.003 29.724 28.738 -0.029 0.000 1.144 52 Q HN 0.417 nan 8.270 nan 0.000 0.494 53 H N -2.149 116.921 119.070 -0.001 0.000 2.902 53 H HA 0.516 5.072 4.556 0.000 0.000 0.297 53 H C -1.482 173.845 175.328 -0.001 0.000 1.406 53 H CA -1.337 54.711 56.048 -0.000 0.000 1.134 53 H CB 0.611 30.375 29.762 0.002 0.000 1.833 53 H HN -0.062 nan 8.280 nan 0.000 0.527 54 I N 0.649 121.117 120.570 -0.170 0.000 2.569 54 I HA 0.324 4.494 4.170 0.000 0.000 0.290 54 I C -0.596 175.378 176.117 -0.239 0.000 1.088 54 I CA -0.631 60.529 61.300 -0.234 0.000 1.047 54 I CB 2.505 40.447 38.000 -0.096 0.000 1.237 54 I HN 0.352 nan 8.210 nan 0.000 0.421 55 K N 4.795 125.042 120.400 -0.256 0.000 2.164 55 K HA 0.772 5.092 4.320 0.000 0.000 0.258 55 K C -1.527 175.020 176.600 -0.088 0.000 0.951 55 K CA -0.603 55.594 56.287 -0.149 0.000 0.844 55 K CB 2.186 34.598 32.500 -0.148 0.000 1.099 55 K HN 0.334 nan 8.250 nan 0.000 0.435 56 V N 5.442 125.329 119.914 -0.045 0.000 2.525 56 V HA 0.406 4.526 4.120 0.000 0.000 0.299 56 V C -0.719 175.373 176.094 -0.003 0.000 1.034 56 V CA -0.854 61.427 62.300 -0.033 0.000 0.863 56 V CB 1.567 33.374 31.823 -0.027 0.000 0.999 56 V HN 0.647 nan 8.190 nan 0.000 0.423 57 I N 4.038 124.602 120.570 -0.009 0.000 2.404 57 I HA 0.824 4.995 4.170 0.000 0.000 0.293 57 I C 0.271 176.405 176.117 0.027 0.000 0.992 57 I CA -0.094 61.226 61.300 0.033 0.000 1.149 57 I CB 1.967 39.985 38.000 0.031 0.000 1.315 57 I HN 0.716 nan 8.210 nan 0.000 0.446 58 A N 5.207 128.097 122.820 0.117 0.000 2.393 58 A HA 0.668 4.988 4.320 0.000 0.000 0.306 58 A C -1.886 175.904 177.584 0.342 0.000 1.050 58 A CA -0.467 51.647 52.037 0.129 0.000 0.724 58 A CB 0.795 19.848 19.000 0.088 0.000 1.248 58 A HN 0.578 nan 8.150 nan 0.000 0.424 59 W N 2.621 123.918 121.300 -0.005 0.000 2.357 59 W HA 0.525 5.185 4.660 0.000 0.000 0.317 59 W C -0.363 176.206 176.519 0.084 0.000 1.101 59 W CA -0.680 56.690 57.345 0.042 0.000 1.380 59 W CB 0.832 30.295 29.460 0.005 0.000 1.266 59 W HN 0.446 nan 8.180 nan 0.000 0.419 60 L N 7.162 128.585 121.223 0.333 0.000 2.892 60 L HA 0.232 4.572 4.340 0.000 0.000 0.251 60 L C -1.892 175.143 176.870 0.275 0.000 1.339 60 L CA -1.598 53.409 54.840 0.279 0.000 0.900 60 L CB 0.180 42.376 42.059 0.227 0.000 1.246 60 L HN -0.005 nan 8.230 nan 0.000 0.524 61 P HA 0.050 nan 4.420 nan 0.000 0.268 61 P C 1.009 178.383 177.300 0.125 0.000 1.205 61 P CA 1.056 64.216 63.100 0.100 0.000 0.771 61 P CB 1.408 33.125 31.700 0.029 0.000 0.858 62 G N 1.292 110.154 108.800 0.103 0.000 2.234 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 62 G C 0.134 175.100 174.900 0.110 0.000 0.987 62 G CA 0.082 45.235 45.100 0.088 0.000 0.625 62 G HN 0.619 nan 8.290 nan 0.000 0.532 63 V N 1.570 121.578 119.914 0.157 0.000 2.649 63 V HA 0.421 4.541 4.120 0.000 0.000 0.292 63 V C 0.382 176.549 176.094 0.122 0.000 1.055 63 V CA -0.792 61.567 62.300 0.098 0.000 1.023 63 V CB 1.487 33.333 31.823 0.039 0.000 0.992 63 V HN 0.373 nan 8.190 nan 0.000 0.480 64 N N 3.547 122.268 118.700 0.036 0.000 2.444 64 N HA 0.127 4.868 4.740 0.000 0.000 0.271 64 N C 0.932 176.407 175.510 -0.058 0.000 1.069 64 N CA -0.156 52.927 53.050 0.055 0.000 0.965 64 N CB 1.526 40.033 38.487 0.033 0.000 1.092 64 N HN 0.705 nan 8.380 nan 0.000 0.476 65 K N 2.860 123.283 120.400 0.037 0.000 2.148 65 K HA -0.255 4.065 4.320 0.000 0.000 0.213 65 K C 0.439 176.967 176.600 -0.120 0.000 1.050 65 K CA 2.034 58.263 56.287 -0.097 0.000 0.932 65 K CB 0.121 32.742 32.500 0.201 0.000 0.717 65 K HN 0.514 nan 8.250 nan 0.000 0.462 66 E N 0.158 120.333 120.200 -0.042 0.000 2.463 66 E HA 0.003 4.354 4.350 0.000 0.000 0.191 66 E C 0.216 176.784 176.600 -0.053 0.000 1.083 66 E CA 0.541 56.918 56.400 -0.038 0.000 0.872 66 E CB 0.356 30.051 29.700 -0.008 0.000 0.966 66 E HN 0.369 nan 8.360 nan 0.000 0.491 67 D N -0.032 120.319 120.400 -0.083 0.000 2.398 67 D HA 0.163 4.804 4.640 0.000 0.000 0.210 67 D C 0.083 176.325 176.300 -0.096 0.000 1.094 67 D CA -0.046 53.911 54.000 -0.071 0.000 0.839 67 D CB 0.613 41.378 40.800 -0.057 0.000 0.963 67 D HN 0.223 nan 8.370 nan 0.000 0.506 68 I N 1.352 121.835 120.570 -0.145 0.000 2.396 68 I HA 0.275 4.445 4.170 0.000 0.000 0.292 68 I C 0.068 176.132 176.117 -0.089 0.000 0.999 68 I CA -0.454 60.754 61.300 -0.153 0.000 1.310 68 I CB 1.629 39.463 38.000 -0.277 0.000 1.404 68 I HN -0.354 nan 8.210 nan 0.000 0.496 69 I N 7.021 127.560 120.570 -0.053 0.000 2.418 69 I HA 0.387 4.557 4.170 0.000 0.000 0.287 69 I C -0.745 175.363 176.117 -0.014 0.000 1.008 69 I CA -0.409 60.876 61.300 -0.025 0.000 1.104 69 I CB 1.750 39.747 38.000 -0.005 0.000 1.264 69 I HN 0.349 nan 8.210 nan 0.000 0.438 70 L N 7.952 129.166 121.223 -0.015 0.000 2.356 70 L HA 0.602 4.942 4.340 0.000 0.000 0.277 70 L C -1.108 175.762 176.870 -0.002 0.000 0.996 70 L CA -0.358 54.477 54.840 -0.007 0.000 0.822 70 L CB 1.398 43.451 42.059 -0.009 0.000 1.256 70 L HN 0.770 nan 8.230 nan 0.000 0.413 71 N N 3.553 122.253 118.700 -0.000 0.000 2.598 71 N HA 0.799 5.539 4.740 0.000 0.000 0.263 71 N C -1.603 173.905 175.510 -0.004 0.000 1.254 71 N CA -0.794 52.256 53.050 0.000 0.000 0.863 71 N CB 2.593 41.081 38.487 0.002 0.000 1.586 71 N HN 0.497 nan 8.380 nan 0.000 0.491 72 A N 0.217 123.035 122.820 -0.003 0.000 2.602 72 A HA 0.858 5.178 4.320 0.000 0.000 0.290 72 A C -1.620 175.961 177.584 -0.005 0.000 1.114 72 A CA -0.744 51.288 52.037 -0.007 0.000 0.683 72 A CB 1.981 20.977 19.000 -0.007 0.000 1.281 72 A HN 0.712 nan 8.150 nan 0.000 0.416 73 V N -0.279 119.631 119.914 -0.007 0.000 3.036 73 V HA 0.597 4.717 4.120 0.000 0.000 0.288 73 V C 0.781 176.871 176.094 -0.007 0.000 1.407 73 V CA 0.971 63.267 62.300 -0.005 0.000 0.983 73 V CB 1.467 33.288 31.823 -0.005 0.000 1.128 73 V HN 2.985 nan 8.190 nan 0.000 0.439 74 G N 5.060 113.857 108.800 -0.005 0.000 2.620 74 G HA2 -0.299 3.662 3.960 0.000 0.000 0.315 74 G HA3 -0.299 3.662 3.960 0.000 0.000 0.315 74 G C 0.409 175.305 174.900 -0.008 0.000 1.179 74 G CA 1.260 46.356 45.100 -0.006 0.000 0.971 74 G HN 1.825 nan 8.290 nan 0.000 0.544 75 D N 1.036 121.429 120.400 -0.012 0.000 2.535 75 D HA 0.307 4.947 4.640 0.000 0.000 0.229 75 D C 0.705 176.993 176.300 -0.021 0.000 1.238 75 D CA 1.155 55.147 54.000 -0.015 0.000 0.824 75 D CB -0.268 40.523 40.800 -0.015 0.000 1.045 75 D HN 1.022 nan 8.370 nan 0.000 0.500 76 T N -1.074 113.467 114.554 -0.021 0.000 2.886 76 T HA 0.588 4.938 4.350 0.000 0.000 0.292 76 T C -0.641 174.043 174.700 -0.027 0.000 1.012 76 T CA -0.979 61.103 62.100 -0.029 0.000 0.982 76 T CB 2.335 71.183 68.868 -0.033 0.000 1.018 76 T HN 0.103 nan 8.240 nan 0.000 0.451 77 L N 1.195 122.398 121.223 -0.033 0.000 2.342 77 L HA 0.828 5.168 4.340 0.000 0.000 0.271 77 L C -0.500 176.347 176.870 -0.038 0.000 1.008 77 L CA -0.622 54.202 54.840 -0.028 0.000 0.818 77 L CB 1.838 43.883 42.059 -0.025 0.000 1.296 77 L HN 0.982 nan 8.230 nan 0.000 0.427 78 E N 4.775 124.957 120.200 -0.029 0.000 2.241 78 E HA 0.523 4.873 4.350 0.000 0.000 0.263 78 E C -1.772 174.822 176.600 -0.009 0.000 0.882 78 E CA -0.587 55.792 56.400 -0.035 0.000 0.769 78 E CB 1.430 31.111 29.700 -0.032 0.000 1.185 78 E HN 0.720 nan 8.360 nan 0.000 0.415 79 I N 4.968 125.536 120.570 -0.003 0.000 2.382 79 I HA 0.434 4.604 4.170 0.000 0.000 0.286 79 I C -0.572 175.591 176.117 0.076 0.000 1.002 79 I CA -0.774 60.538 61.300 0.021 0.000 1.135 79 I CB 1.321 39.329 38.000 0.012 0.000 1.288 79 I HN 0.517 nan 8.210 nan 0.000 0.448 80 R N 5.372 125.921 120.500 0.081 0.000 2.575 80 R HA 0.970 5.310 4.340 0.000 0.000 0.293 80 R C -1.324 174.996 176.300 0.033 0.000 0.983 80 R CA -0.748 55.432 56.100 0.134 0.000 0.887 80 R CB 2.151 32.571 30.300 0.199 0.000 1.184 80 R HN 0.574 nan 8.270 nan 0.000 0.445 81 A N 2.412 125.240 122.820 0.012 0.000 2.602 81 A HA 0.732 5.052 4.320 0.000 0.000 0.290 81 A C -1.579 175.984 177.584 -0.036 0.000 1.114 81 A CA -1.178 50.840 52.037 -0.033 0.000 0.683 81 A CB 1.772 20.734 19.000 -0.062 0.000 1.281 81 A HN 0.709 nan 8.150 nan 0.000 0.416 82 K N 0.801 121.177 120.400 -0.039 0.000 2.471 82 K HA 0.568 4.889 4.320 0.000 0.000 0.252 82 K C -1.137 175.455 176.600 -0.013 0.000 0.938 82 K CA -0.615 55.654 56.287 -0.030 0.000 0.796 82 K CB 2.480 34.956 32.500 -0.039 0.000 1.161 82 K HN 0.867 nan 8.250 nan 0.000 0.425 83 R N -0.002 120.501 120.500 0.006 0.000 2.393 83 R HA 0.311 4.651 4.340 0.000 0.000 0.315 83 R C -0.097 176.212 176.300 0.014 0.000 0.952 83 R CA -0.556 55.557 56.100 0.022 0.000 0.842 83 R CB 1.523 31.852 30.300 0.050 0.000 1.163 83 R HN 0.652 nan 8.270 nan 0.000 0.450 84 S N 3.822 119.529 115.700 0.012 0.000 2.576 84 S HA 0.310 4.780 4.470 0.000 0.000 0.272 84 S C -1.692 172.913 174.600 0.009 0.000 1.352 84 S CA -0.835 57.369 58.200 0.006 0.000 1.021 84 S CB 0.316 63.520 63.200 0.006 0.000 0.887 84 S HN 0.696 nan 8.310 nan 0.000 0.542 85 P HA 0.390 nan 4.420 nan 0.000 0.282 85 P C -1.069 176.233 177.300 0.003 0.000 1.259 85 P CA -0.958 62.144 63.100 0.003 0.000 0.826 85 P CB 0.197 31.895 31.700 -0.002 0.000 1.064 86 L N 0.840 122.064 121.223 0.002 0.000 2.660 86 L HA 0.123 4.463 4.340 0.000 0.000 0.272 86 L C 0.930 177.802 176.870 0.002 0.000 1.194 86 L CA 0.382 55.224 54.840 0.003 0.000 0.945 86 L CB -1.087 40.974 42.059 0.002 0.000 1.212 86 L HN 0.352 nan 8.230 nan 0.000 0.490 87 M N 7.098 126.700 119.600 0.003 0.000 2.146 87 M HA 0.555 5.035 4.480 0.000 0.000 0.357 87 M C -0.525 175.777 176.300 0.003 0.000 1.261 87 M CA -0.497 54.805 55.300 0.002 0.000 1.106 87 M CB 0.526 33.127 32.600 0.003 0.000 1.612 87 M HN 0.537 nan 8.290 nan 0.000 0.470 88 I N 2.763 123.334 120.570 0.002 0.000 2.436 88 I HA 0.594 4.764 4.170 0.000 0.000 0.289 88 I C 0.030 176.149 176.117 0.002 0.000 1.010 88 I CA -0.754 60.548 61.300 0.003 0.000 1.098 88 I CB 1.803 39.805 38.000 0.004 0.000 1.266 88 I HN 0.830 nan 8.210 nan 0.000 0.434 89 T N 1.409 115.964 114.554 0.002 0.000 2.906 89 T HA 0.010 4.360 4.350 0.000 0.000 0.320 89 T C 1.171 175.872 174.700 0.002 0.000 1.088 89 T CA 0.744 62.845 62.100 0.002 0.000 1.120 89 T CB 1.018 69.887 68.868 0.002 0.000 1.000 89 T HN 0.959 nan 8.240 nan 0.000 0.550 90 E N 1.957 122.157 120.200 0.001 0.000 2.130 90 E HA -0.171 4.179 4.350 0.000 0.000 0.196 90 E C 2.184 178.785 176.600 0.002 0.000 0.998 90 E CA 2.072 58.473 56.400 0.001 0.000 0.806 90 E CB -0.898 28.802 29.700 0.001 0.000 0.738 90 E HN 0.652 nan 8.360 nan 0.000 0.459 91 S N 0.149 115.850 115.700 0.002 0.000 2.383 91 S HA -0.177 4.293 4.470 0.000 0.000 0.229 91 S C 0.476 175.078 174.600 0.003 0.000 1.030 91 S CA 0.837 59.039 58.200 0.002 0.000 1.002 91 S CB -0.438 62.763 63.200 0.002 0.000 0.829 91 S HN 0.517 nan 8.310 nan 0.000 0.467 92 E N 0.585 120.787 120.200 0.004 0.000 2.349 92 E HA 0.507 4.857 4.350 0.000 0.000 0.262 92 E C -0.511 176.093 176.600 0.007 0.000 1.088 92 E CA -0.470 55.934 56.400 0.006 0.000 0.899 92 E CB 0.583 30.287 29.700 0.006 0.000 1.044 92 E HN 0.348 nan 8.360 nan 0.000 0.420 93 R N 0.745 121.251 120.500 0.010 0.000 2.673 93 R HA 0.421 4.761 4.340 0.000 0.000 0.281 93 R C -0.735 175.576 176.300 0.018 0.000 0.991 93 R CA -0.640 55.467 56.100 0.011 0.000 0.896 93 R CB 1.237 31.544 30.300 0.011 0.000 1.201 93 R HN 0.433 nan 8.270 nan 0.000 0.457 94 I N 3.559 124.139 120.570 0.017 0.000 2.293 94 I HA 0.020 4.190 4.170 0.000 0.000 0.299 94 I C 1.355 177.498 176.117 0.044 0.000 1.153 94 I CA 0.187 61.504 61.300 0.028 0.000 1.302 94 I CB 0.258 38.266 38.000 0.014 0.000 1.460 94 I HN 0.678 nan 8.210 nan 0.000 0.552 95 I N 5.823 126.430 120.570 0.062 0.000 2.423 95 I HA -0.226 3.944 4.170 0.000 0.000 0.254 95 I C 0.170 176.389 176.117 0.169 0.000 1.151 95 I CA 1.348 62.699 61.300 0.085 0.000 1.421 95 I CB 0.049 38.090 38.000 0.067 0.000 1.079 95 I HN 0.552 nan 8.210 nan 0.000 0.431 96 Y N -0.937 119.357 120.300 -0.010 0.000 2.583 96 Y HA 0.400 4.950 4.550 -0.000 0.000 0.330 96 Y C -1.115 174.776 175.900 -0.015 0.000 1.185 96 Y CA -1.200 56.893 58.100 -0.012 0.000 1.107 96 Y CB 1.099 39.553 38.460 -0.011 0.000 1.344 96 Y HN -0.229 nan 8.280 nan 0.000 0.463 97 S N 3.544 118.994 115.700 -0.417 0.000 2.570 97 S HA 0.400 4.870 4.470 0.000 0.000 0.286 97 S C -1.125 173.269 174.600 -0.344 0.000 1.143 97 S CA -0.432 57.637 58.200 -0.218 0.000 0.921 97 S CB 1.209 64.352 63.200 -0.094 0.000 1.108 97 S HN 0.814 nan 8.310 nan 0.000 0.456 98 E N 2.894 122.986 120.200 -0.179 0.000 2.526 98 E HA 0.262 4.612 4.350 0.000 0.000 0.208 98 E C -0.525 175.996 176.600 -0.132 0.000 0.997 98 E CA -0.046 56.261 56.400 -0.155 0.000 0.961 98 E CB 0.478 30.141 29.700 -0.062 0.000 1.030 98 E HN 0.540 nan 8.360 nan 0.000 0.483 99 I N 3.794 124.302 120.570 -0.104 0.000 2.352 99 I HA 0.106 4.276 4.170 0.000 0.000 0.290 99 I C -2.013 174.044 176.117 -0.101 0.000 1.036 99 I CA -2.357 58.879 61.300 -0.106 0.000 1.336 99 I CB 0.519 38.485 38.000 -0.058 0.000 1.407 99 I HN -0.141 nan 8.210 nan 0.000 0.497 100 P HA 0.054 nan 4.420 nan 0.000 0.268 100 P C -0.094 177.186 177.300 -0.033 0.000 1.204 100 P CA -0.056 63.000 63.100 -0.074 0.000 0.768 100 P CB 0.842 32.500 31.700 -0.070 0.000 0.842 101 E N 1.329 121.515 120.200 -0.024 0.000 2.170 101 E HA -0.056 4.294 4.350 0.000 0.000 0.191 101 E C 0.767 177.366 176.600 -0.001 0.000 0.981 101 E CA 0.277 56.669 56.400 -0.014 0.000 0.830 101 E CB -0.081 29.608 29.700 -0.019 0.000 0.775 101 E HN 0.650 nan 8.360 nan 0.000 0.470 102 E N 2.490 122.693 120.200 0.005 0.000 2.760 102 E HA -0.178 4.172 4.350 0.000 0.000 0.268 102 E C -0.028 176.578 176.600 0.009 0.000 0.935 102 E CA 0.780 57.185 56.400 0.008 0.000 0.960 102 E CB 0.700 30.413 29.700 0.022 0.000 0.931 102 E HN 0.185 nan 8.360 nan 0.000 0.483 103 E N 2.296 122.492 120.200 -0.007 0.000 2.132 103 E HA -0.027 4.323 4.350 0.000 0.000 0.193 103 E C 0.311 176.896 176.600 -0.025 0.000 0.951 103 E CA 0.189 56.583 56.400 -0.010 0.000 0.843 103 E CB 0.233 29.922 29.700 -0.017 0.000 0.807 103 E HN 0.681 nan 8.360 nan 0.000 0.467 104 E N 2.059 122.225 120.200 -0.056 0.000 2.194 104 E HA 0.257 4.607 4.350 0.000 0.000 0.284 104 E C -0.741 175.781 176.600 -0.129 0.000 1.035 104 E CA -0.197 56.138 56.400 -0.108 0.000 0.836 104 E CB 0.575 30.182 29.700 -0.155 0.000 1.070 104 E HN 0.195 nan 8.360 nan 0.000 0.401 105 I N 2.276 122.783 120.570 -0.106 0.000 2.969 105 I HA 0.641 4.811 4.170 0.000 0.000 0.307 105 I C -1.660 174.492 176.117 0.058 0.000 1.149 105 I CA -0.957 60.326 61.300 -0.028 0.000 1.008 105 I CB 2.167 40.210 38.000 0.072 0.000 1.232 105 I HN 0.512 nan 8.210 nan 0.000 0.435 106 Y N 1.013 121.316 120.300 0.005 0.000 2.814 106 Y HA 0.711 5.261 4.550 0.000 0.000 0.348 106 Y C -1.976 173.916 175.900 -0.013 0.000 1.245 106 Y CA -2.275 55.820 58.100 -0.008 0.000 1.086 106 Y CB 0.946 39.400 38.460 -0.010 0.000 1.373 106 Y HN 0.830 nan 8.280 nan 0.000 0.451 107 R N 0.880 121.377 120.500 -0.004 0.000 2.566 107 R HA 0.592 4.932 4.340 0.000 0.000 0.271 107 R C -1.472 174.717 176.300 -0.185 0.000 1.071 107 R CA -0.458 55.551 56.100 -0.152 0.000 0.915 107 R CB 2.514 32.775 30.300 -0.064 0.000 1.228 107 R HN 0.981 nan 8.270 nan 0.000 0.449 108 T N 0.127 114.546 114.554 -0.226 0.000 2.797 108 T HA 0.695 5.045 4.350 0.000 0.000 0.279 108 T C 0.215 174.846 174.700 -0.114 0.000 0.991 108 T CA -0.655 61.347 62.100 -0.162 0.000 0.979 108 T CB 1.163 69.921 68.868 -0.183 0.000 0.943 108 T HN 0.360 nan 8.240 nan 0.000 0.444 109 I N 2.104 122.626 120.570 -0.081 0.000 2.569 109 I HA 0.424 4.594 4.170 0.000 0.000 0.296 109 I C 0.170 176.255 176.117 -0.054 0.000 1.028 109 I CA -0.997 60.263 61.300 -0.067 0.000 1.082 109 I CB 2.211 40.175 38.000 -0.059 0.000 1.264 109 I HN 0.395 nan 8.210 nan 0.000 0.429 110 K N 6.586 126.956 120.400 -0.050 0.000 2.281 110 K HA 0.506 4.826 4.320 0.000 0.000 0.272 110 K C -0.782 175.795 176.600 -0.037 0.000 1.048 110 K CA -0.482 55.781 56.287 -0.041 0.000 0.898 110 K CB 0.983 33.460 32.500 -0.038 0.000 1.128 110 K HN 0.504 nan 8.250 nan 0.000 0.460 111 L N 4.783 125.986 121.223 -0.033 0.000 2.439 111 L HA 0.237 4.577 4.340 0.000 0.000 0.261 111 L C -1.134 175.720 176.870 -0.027 0.000 1.153 111 L CA -1.624 53.196 54.840 -0.032 0.000 0.808 111 L CB 0.496 42.538 42.059 -0.029 0.000 1.126 111 L HN 0.407 nan 8.230 nan 0.000 0.460 112 P HA 0.136 nan 4.420 nan 0.000 0.255 112 P C -0.543 176.748 177.300 -0.015 0.000 1.357 112 P CA 0.347 63.435 63.100 -0.021 0.000 0.839 112 P CB 0.455 32.142 31.700 -0.023 0.000 1.356 113 A N -0.894 121.918 122.820 -0.013 0.000 2.605 113 A HA 0.575 4.895 4.320 0.000 0.000 0.294 113 A C -0.390 177.191 177.584 -0.005 0.000 1.062 113 A CA -0.456 51.577 52.037 -0.006 0.000 0.682 113 A CB 0.444 19.444 19.000 -0.001 0.000 1.278 113 A HN 0.004 nan 8.150 nan 0.000 0.410 114 T N 0.228 114.781 114.554 -0.002 0.000 2.899 114 T HA 0.595 4.945 4.350 0.000 0.000 0.295 114 T C 0.494 175.196 174.700 0.004 0.000 1.033 114 T CA 0.128 62.228 62.100 -0.001 0.000 1.084 114 T CB 1.020 69.887 68.868 -0.001 0.000 0.979 114 T HN 2.010 nan 8.240 nan 0.000 0.532 115 V N -1.404 118.512 119.914 0.004 0.000 3.160 115 V HA 0.639 4.759 4.120 0.000 0.000 0.310 115 V C -1.061 175.039 176.094 0.010 0.000 1.181 115 V CA -1.498 60.808 62.300 0.011 0.000 1.047 115 V CB 2.023 33.852 31.823 0.011 0.000 1.068 115 V HN 0.806 nan 8.190 nan 0.000 0.441 116 K N 1.406 121.815 120.400 0.015 0.000 2.231 116 K HA 0.289 4.609 4.320 0.000 0.000 0.255 116 K C 0.439 177.047 176.600 0.013 0.000 1.108 116 K CA -0.158 56.137 56.287 0.013 0.000 0.997 116 K CB 1.143 33.652 32.500 0.015 0.000 1.549 116 K HN 0.804 nan 8.250 nan 0.000 0.419 117 E N 1.719 121.925 120.200 0.009 0.000 2.147 117 E HA -0.284 4.066 4.350 0.000 0.000 0.199 117 E C 1.044 177.650 176.600 0.011 0.000 1.005 117 E CA 1.809 58.214 56.400 0.009 0.000 0.810 117 E CB -0.188 29.515 29.700 0.005 0.000 0.736 117 E HN 0.575 nan 8.360 nan 0.000 0.460 118 E N 0.789 120.995 120.200 0.010 0.000 2.130 118 E HA -0.179 4.171 4.350 0.000 0.000 0.196 118 E C 0.818 177.425 176.600 0.012 0.000 0.998 118 E CA 1.463 57.869 56.400 0.010 0.000 0.806 118 E CB -0.221 29.484 29.700 0.008 0.000 0.738 118 E HN 0.270 nan 8.360 nan 0.000 0.459 119 N N 0.131 118.840 118.700 0.015 0.000 2.238 119 N HA 0.250 4.990 4.740 0.000 0.000 0.222 119 N C -0.699 174.826 175.510 0.025 0.000 1.133 119 N CA 0.271 53.332 53.050 0.018 0.000 0.854 119 N CB 0.743 39.240 38.487 0.018 0.000 1.041 119 N HN 0.158 nan 8.380 nan 0.000 0.510 120 A N 0.552 123.386 122.820 0.024 0.000 2.425 120 A HA 0.564 4.884 4.320 0.000 0.000 0.249 120 A C 0.516 178.118 177.584 0.031 0.000 1.084 120 A CA -0.176 51.879 52.037 0.029 0.000 0.781 120 A CB 0.313 19.326 19.000 0.023 0.000 1.019 120 A HN 0.225 nan 8.150 nan 0.000 0.490 121 S N 0.012 115.735 115.700 0.038 0.000 2.689 121 S HA 0.926 5.397 4.470 0.000 0.000 0.306 121 S C -0.335 174.292 174.600 0.045 0.000 1.104 121 S CA -0.173 58.051 58.200 0.040 0.000 0.973 121 S CB 1.914 65.141 63.200 0.044 0.000 1.121 121 S HN 2.049 nan 8.310 nan 0.000 0.523 122 A N 0.802 123.652 122.820 0.051 0.000 2.547 122 A HA 0.693 5.013 4.320 0.000 0.000 0.298 122 A C -1.295 176.339 177.584 0.083 0.000 1.062 122 A CA -0.771 51.304 52.037 0.064 0.000 0.748 122 A CB 1.226 20.259 19.000 0.055 0.000 1.288 122 A HN 0.620 nan 8.150 nan 0.000 0.396 123 K N 0.819 121.282 120.400 0.106 0.000 2.316 123 K HA 0.679 4.999 4.320 0.000 0.000 0.251 123 K C -2.049 174.675 176.600 0.206 0.000 0.934 123 K CA -0.558 55.801 56.287 0.120 0.000 0.802 123 K CB 2.106 34.652 32.500 0.077 0.000 1.171 123 K HN 0.617 nan 8.250 nan 0.000 0.426 124 F N 3.859 123.823 119.950 0.022 0.000 2.577 124 F HA 0.244 4.771 4.527 0.000 0.000 0.344 124 F C -1.296 174.513 175.800 0.015 0.000 1.145 124 F CA -0.480 57.534 58.000 0.023 0.000 0.996 124 F CB 0.944 39.957 39.000 0.022 0.000 1.248 124 F HN 0.479 nan 8.300 nan 0.000 0.447 125 E N 3.943 123.838 120.200 -0.508 0.000 2.290 125 E HA 0.378 4.728 4.350 0.000 0.000 0.274 125 E C -0.787 175.523 176.600 -0.484 0.000 0.889 125 E CA -1.068 55.048 56.400 -0.473 0.000 0.760 125 E CB 1.361 30.942 29.700 -0.198 0.000 1.206 125 E HN 0.437 nan 8.360 nan 0.000 0.419 126 N N 1.592 120.017 118.700 -0.459 0.000 2.758 126 N HA -0.178 4.562 4.740 0.000 0.000 0.248 126 N C 0.718 175.999 175.510 -0.381 0.000 1.076 126 N CA 1.551 54.402 53.050 -0.332 0.000 0.696 126 N CB -1.365 36.988 38.487 -0.224 0.000 0.979 126 N HN 1.200 nan 8.380 nan 0.000 0.550 127 G N -2.541 105.926 108.800 -0.554 0.000 2.155 127 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 127 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 127 G C -0.043 174.807 174.900 -0.084 0.000 0.983 127 G CA 0.542 45.489 45.100 -0.254 0.000 0.676 127 G HN 0.700 nan 8.290 nan 0.000 0.528 128 V N 0.841 120.592 119.914 -0.270 0.000 2.407 128 V HA 0.667 4.787 4.120 0.000 0.000 0.291 128 V C 0.171 176.406 176.094 0.235 0.000 1.018 128 V CA -0.943 61.402 62.300 0.075 0.000 0.842 128 V CB 1.614 33.470 31.823 0.054 0.000 0.996 128 V HN 0.424 nan 8.190 nan 0.000 0.426 129 L N 5.201 126.702 121.223 0.463 0.000 2.312 129 L HA 0.737 5.077 4.340 0.000 0.000 0.281 129 L C 0.201 177.202 176.870 0.218 0.000 1.070 129 L CA 0.731 55.822 54.840 0.418 0.000 0.805 129 L CB 1.693 43.924 42.059 0.287 0.000 1.174 129 L HN 0.738 nan 8.230 nan 0.000 0.434 130 S N 4.206 120.004 115.700 0.162 0.000 2.733 130 S HA 0.675 5.146 4.470 0.000 0.000 0.294 130 S C -0.840 173.807 174.600 0.078 0.000 1.149 130 S CA -0.758 57.504 58.200 0.102 0.000 1.034 130 S CB 1.407 64.659 63.200 0.087 0.000 1.015 130 S HN 0.389 nan 8.310 nan 0.000 0.486 131 V N 4.262 124.208 119.914 0.052 0.000 2.459 131 V HA 0.494 4.614 4.120 0.000 0.000 0.295 131 V C -0.404 175.705 176.094 0.024 0.000 1.029 131 V CA -0.752 61.571 62.300 0.038 0.000 0.874 131 V CB 1.455 33.294 31.823 0.026 0.000 0.985 131 V HN 0.807 nan 8.190 nan 0.000 0.438 132 I N 6.023 126.616 120.570 0.039 0.000 2.339 132 I HA 0.444 4.615 4.170 0.000 0.000 0.290 132 I C -0.725 175.423 176.117 0.052 0.000 0.994 132 I CA -0.326 61.005 61.300 0.053 0.000 1.191 132 I CB 1.535 39.592 38.000 0.095 0.000 1.343 132 I HN 0.411 nan 8.210 nan 0.000 0.458 133 L N 8.551 129.799 121.223 0.041 0.000 2.342 133 L HA 0.435 4.775 4.340 0.000 0.000 0.276 133 L C -2.413 174.505 176.870 0.080 0.000 0.997 133 L CA -1.535 53.330 54.840 0.042 0.000 0.838 133 L CB 1.601 43.667 42.059 0.011 0.000 1.224 133 L HN 0.308 nan 8.230 nan 0.000 0.416 134 P HA 0.096 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 -0.382 62.773 63.100 0.092 0.000 0.768 134 P CB 0.571 32.302 31.700 0.051 0.000 0.848 135 K N 2.138 122.587 120.400 0.081 0.000 2.382 135 K HA 0.390 4.711 4.320 0.000 0.000 0.275 135 K C 0.408 177.027 176.600 0.031 0.000 1.009 135 K CA -0.207 56.111 56.287 0.050 0.000 0.970 135 K CB 0.262 32.795 32.500 0.056 0.000 0.934 135 K HN 0.498 nan 8.250 nan 0.000 0.479 136 A N 2.522 125.354 122.820 0.020 0.000 2.407 136 A HA 0.044 4.364 4.320 0.000 0.000 0.248 136 A C 0.905 178.496 177.584 0.012 0.000 1.082 136 A CA -0.290 51.755 52.037 0.013 0.000 0.785 136 A CB 0.369 19.374 19.000 0.009 0.000 1.020 136 A HN 0.870 nan 8.150 nan 0.000 0.489 137 E N 1.134 121.339 120.200 0.008 0.000 2.085 137 E HA -0.175 4.175 4.350 0.000 0.000 0.194 137 E C 2.349 178.952 176.600 0.005 0.000 0.994 137 E CA 1.882 58.286 56.400 0.006 0.000 0.801 137 E CB -0.348 29.354 29.700 0.004 0.000 0.743 137 E HN 0.863 nan 8.360 nan 0.000 0.453 138 S N -0.695 115.008 115.700 0.004 0.000 2.507 138 S HA -0.003 4.468 4.470 0.000 0.000 0.235 138 S C 1.797 176.399 174.600 0.004 0.000 0.988 138 S CA 0.936 59.138 58.200 0.003 0.000 0.944 138 S CB 0.082 63.283 63.200 0.002 0.000 0.762 138 S HN -0.062 nan 8.310 nan 0.000 0.526 139 S N 0.628 116.331 115.700 0.006 0.000 2.593 139 S HA 0.461 4.931 4.470 0.000 0.000 0.236 139 S C 0.167 174.773 174.600 0.009 0.000 0.991 139 S CA -0.569 57.635 58.200 0.006 0.000 0.963 139 S CB -0.023 63.180 63.200 0.006 0.000 0.865 139 S HN 0.485 nan 8.310 nan 0.000 0.488 140 I N 3.379 123.955 120.570 0.010 0.000 2.291 140 I HA 0.176 4.346 4.170 0.000 0.000 0.292 140 I C 0.111 176.233 176.117 0.008 0.000 1.064 140 I CA -0.292 61.016 61.300 0.012 0.000 1.269 140 I CB 0.581 38.588 38.000 0.011 0.000 1.418 140 I HN -0.057 nan 8.210 nan 0.000 0.485 141 K N 6.144 126.549 120.400 0.009 0.000 2.489 141 K HA 0.108 4.429 4.320 0.000 0.000 0.278 141 K C -0.281 176.322 176.600 0.005 0.000 1.000 141 K CA 0.145 56.436 56.287 0.006 0.000 1.012 141 K CB 0.612 33.116 32.500 0.006 0.000 0.903 141 K HN 0.432 nan 8.250 nan 0.000 0.485 142 K N 0.651 121.053 120.400 0.003 0.000 2.203 142 K HA 0.290 4.610 4.320 0.000 0.000 0.251 142 K C 0.165 176.766 176.600 0.002 0.000 0.944 142 K CA -0.609 55.680 56.287 0.003 0.000 0.829 142 K CB 1.822 34.323 32.500 0.002 0.000 1.125 142 K HN 0.703 nan 8.250 nan 0.000 0.430 143 G N 1.571 110.372 108.800 0.002 0.000 2.636 143 G HA2 0.382 4.342 3.960 0.000 0.000 0.246 143 G HA3 0.382 4.342 3.960 0.000 0.000 0.246 143 G C -0.448 174.452 174.900 0.001 0.000 1.216 143 G CA -0.352 44.749 45.100 0.001 0.000 0.854 143 G HN 0.493 nan 8.290 nan 0.000 0.572 144 I N 1.111 121.681 120.570 0.001 0.000 2.534 144 I HA 0.216 4.386 4.170 0.000 0.000 0.288 144 I C -0.715 175.402 176.117 0.000 0.000 1.077 144 I CA -0.921 60.379 61.300 0.000 0.000 1.051 144 I CB 2.070 40.070 38.000 0.000 0.000 1.234 144 I HN 0.410 nan 8.210 nan 0.000 0.425 145 N N 6.878 125.578 118.700 0.000 0.000 2.509 145 N HA 0.614 5.354 4.740 0.000 0.000 0.287 145 N C -0.699 174.811 175.510 -0.000 0.000 1.121 145 N CA -0.464 52.586 53.050 0.000 0.000 0.977 145 N CB 2.281 40.768 38.487 -0.000 0.000 1.167 145 N HN 0.387 nan 8.380 nan 0.000 0.476 146 I N 0.284 120.854 120.570 -0.000 0.000 2.707 146 I HA 0.319 4.489 4.170 0.000 0.000 0.309 146 I C 0.235 176.352 176.117 -0.000 0.000 1.001 146 I CA -0.711 60.589 61.300 -0.000 0.000 1.129 146 I CB 1.435 39.435 38.000 -0.000 0.000 1.308 146 I HN 0.608 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