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_H 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 1.692 110.481 108.800 -0.019 0.000 2.225 34 G HA2 0.466 4.428 3.960 0.003 0.000 0.245 34 G HA3 0.466 4.428 3.960 0.003 0.000 0.245 34 G C -0.534 174.351 174.900 -0.026 0.000 1.249 34 G CA 0.179 45.266 45.100 -0.022 0.000 0.919 34 G HN 0.612 nan 8.290 nan 0.000 0.486 35 I N 1.492 122.044 120.570 -0.030 0.000 2.571 35 I HA 0.210 4.382 4.170 0.003 0.000 0.286 35 I C -0.307 175.787 176.117 -0.038 0.000 1.134 35 I CA -0.186 61.093 61.300 -0.035 0.000 1.052 35 I CB 2.241 40.217 38.000 -0.039 0.000 1.237 35 I HN 0.418 nan 8.210 nan 0.000 0.435 36 Q N 6.355 126.130 119.800 -0.041 0.000 2.339 36 Q HA 0.597 4.939 4.340 0.003 0.000 0.268 36 Q C -0.948 175.020 176.000 -0.054 0.000 1.027 36 Q CA -0.805 54.972 55.803 -0.044 0.000 0.759 36 Q CB 2.495 31.208 28.738 -0.041 0.000 1.244 36 Q HN 0.420 nan 8.270 nan 0.000 0.464 37 I N 1.493 122.030 120.570 -0.056 0.000 2.566 37 I HA 0.578 4.750 4.170 0.003 0.000 0.303 37 I C 0.387 176.463 176.117 -0.069 0.000 0.983 37 I CA -0.502 60.758 61.300 -0.066 0.000 1.235 37 I CB 1.287 39.249 38.000 -0.064 0.000 1.386 37 I HN 0.654 nan 8.210 nan 0.000 0.494 38 S N 2.155 117.801 115.700 -0.090 0.000 2.608 38 S HA 0.780 5.252 4.470 0.003 0.000 0.285 38 S C -0.724 173.780 174.600 -0.160 0.000 1.108 38 S CA 0.051 58.193 58.200 -0.097 0.000 0.858 38 S CB 1.383 64.528 63.200 -0.093 0.000 1.077 38 S HN 1.676 nan 8.310 nan 0.000 0.450 39 G N 1.858 110.586 108.800 -0.120 0.000 2.350 39 G HA2 0.463 4.425 3.960 0.003 0.000 0.276 39 G HA3 0.463 4.425 3.960 0.003 0.000 0.276 39 G C -1.825 173.158 174.900 0.138 0.000 1.313 39 G CA -0.162 44.843 45.100 -0.158 0.000 0.903 39 G HN 1.379 nan 8.290 nan 0.000 0.490 40 K N -1.037 119.610 120.400 0.411 0.000 2.443 40 K HA 0.817 5.139 4.320 0.003 0.000 0.251 40 K C 0.240 176.962 176.600 0.202 0.000 0.972 40 K CA -0.099 56.346 56.287 0.265 0.000 0.833 40 K CB 2.152 34.789 32.500 0.229 0.000 1.317 40 K HN 2.595 nan 8.250 nan 0.000 0.441 41 G N 0.810 109.694 108.800 0.140 0.000 2.699 41 G HA2 -0.169 3.792 3.960 0.003 0.000 0.686 41 G HA3 -0.169 3.792 3.960 0.003 0.000 0.686 41 G C -1.240 173.772 174.900 0.187 0.000 1.301 41 G CA -0.503 44.686 45.100 0.148 0.000 0.816 41 G HN 0.728 nan 8.290 nan 0.000 0.595 42 F N 2.060 122.050 119.950 0.066 0.000 2.472 42 F HA 0.730 5.258 4.527 0.003 0.000 0.364 42 F C 0.769 176.629 175.800 0.099 0.000 1.090 42 F CA -0.143 57.903 58.000 0.076 0.000 1.188 42 F CB 0.604 39.650 39.000 0.078 0.000 1.105 42 F HN 0.553 nan 8.300 nan 0.000 0.536 43 M N 9.428 128.741 119.600 -0.479 0.000 2.483 43 M HA 0.258 4.740 4.480 0.003 0.000 0.251 43 M C -2.788 173.280 176.300 -0.387 0.000 1.157 43 M CA -1.566 53.517 55.300 -0.361 0.000 0.837 43 M CB 0.807 33.355 32.600 -0.086 0.000 2.535 43 M HN 0.262 nan 8.290 nan 0.000 0.374 44 P HA 0.072 nan 4.420 nan 0.000 0.258 44 P C -0.682 176.417 177.300 -0.335 0.000 1.187 44 P CA 0.197 63.021 63.100 -0.460 0.000 0.767 44 P CB 0.123 31.461 31.700 -0.603 0.000 0.770 45 I N 2.549 122.968 120.570 -0.252 0.000 2.918 45 I HA 0.465 4.637 4.170 0.003 0.000 0.316 45 I C 0.471 176.471 176.117 -0.194 0.000 1.001 45 I CA -0.222 60.971 61.300 -0.179 0.000 1.142 45 I CB 1.373 39.299 38.000 -0.123 0.000 1.356 45 I HN 0.134 nan 8.210 nan 0.000 0.524 46 S N 3.431 119.047 115.700 -0.141 0.000 2.592 46 S HA 0.617 5.089 4.470 0.003 0.000 0.275 46 S C -1.068 173.480 174.600 -0.088 0.000 1.169 46 S CA -0.477 57.647 58.200 -0.126 0.000 0.958 46 S CB 0.865 63.983 63.200 -0.138 0.000 1.095 46 S HN 0.300 nan 8.310 nan 0.000 0.471 47 I N 4.876 125.397 120.570 -0.082 0.000 2.382 47 I HA 0.485 4.657 4.170 0.003 0.000 0.286 47 I C -0.631 175.441 176.117 -0.075 0.000 1.002 47 I CA -0.612 60.644 61.300 -0.074 0.000 1.135 47 I CB 1.260 39.219 38.000 -0.068 0.000 1.288 47 I HN 0.429 nan 8.210 nan 0.000 0.448 48 I N 5.475 125.993 120.570 -0.087 0.000 2.377 48 I HA 0.348 4.520 4.170 0.003 0.000 0.293 48 I C -0.068 175.969 176.117 -0.133 0.000 0.987 48 I CA -0.452 60.791 61.300 -0.095 0.000 1.185 48 I CB 1.918 39.861 38.000 -0.095 0.000 1.341 48 I HN 0.666 nan 8.210 nan 0.000 0.455 49 E N 4.360 124.501 120.200 -0.099 0.000 2.176 49 E HA 0.647 4.999 4.350 0.003 0.000 0.267 49 E C -0.578 175.991 176.600 -0.052 0.000 0.893 49 E CA -0.553 55.791 56.400 -0.094 0.000 0.761 49 E CB 1.904 31.575 29.700 -0.049 0.000 1.133 49 E HN 0.799 nan 8.360 nan 0.000 0.409 50 G N 2.439 111.221 108.800 -0.031 0.000 2.887 50 G HA2 0.127 4.088 3.960 0.003 0.000 0.277 50 G HA3 0.127 4.088 3.960 0.003 0.000 0.277 50 G C 0.003 175.002 174.900 0.166 0.000 1.346 50 G CA -0.393 44.810 45.100 0.172 0.000 1.058 50 G HN 0.616 nan 8.290 nan 0.000 0.535 51 D N -0.766 119.723 120.400 0.149 0.000 2.149 51 D HA -0.019 4.623 4.640 0.003 0.000 0.201 51 D C 1.904 178.254 176.300 0.085 0.000 0.972 51 D CA 1.139 55.188 54.000 0.081 0.000 0.835 51 D CB 0.372 41.196 40.800 0.040 0.000 0.966 51 D HN 0.428 nan 8.370 nan 0.000 0.476 52 Q N -0.481 119.384 119.800 0.110 0.000 2.159 52 Q HA 0.080 4.422 4.340 0.003 0.000 0.217 52 Q C -0.326 175.772 176.000 0.163 0.000 0.818 52 Q CA -0.136 55.709 55.803 0.070 0.000 1.008 52 Q CB 0.997 29.719 28.738 -0.026 0.000 1.148 52 Q HN 0.416 nan 8.270 nan 0.000 0.491 53 H N -2.147 116.922 119.070 -0.001 0.000 2.902 53 H HA 0.509 5.066 4.556 0.002 0.000 0.297 53 H C -1.505 173.822 175.328 -0.001 0.000 1.406 53 H CA -1.336 54.712 56.048 -0.000 0.000 1.134 53 H CB 0.595 30.358 29.762 0.002 0.000 1.833 53 H HN -0.056 nan 8.280 nan 0.000 0.527 54 I N 0.731 121.192 120.570 -0.181 0.000 2.569 54 I HA 0.318 4.490 4.170 0.003 0.000 0.290 54 I C -0.560 175.411 176.117 -0.244 0.000 1.088 54 I CA -0.611 60.544 61.300 -0.242 0.000 1.047 54 I CB 2.458 40.399 38.000 -0.099 0.000 1.237 54 I HN 0.349 nan 8.210 nan 0.000 0.421 55 K N 4.804 125.046 120.400 -0.263 0.000 2.164 55 K HA 0.772 5.094 4.320 0.003 0.000 0.258 55 K C -1.488 175.059 176.600 -0.090 0.000 0.951 55 K CA -0.605 55.591 56.287 -0.153 0.000 0.844 55 K CB 2.155 34.566 32.500 -0.148 0.000 1.099 55 K HN 0.333 nan 8.250 nan 0.000 0.435 56 V N 5.388 125.274 119.914 -0.046 0.000 2.525 56 V HA 0.395 4.517 4.120 0.003 0.000 0.299 56 V C -0.721 175.370 176.094 -0.004 0.000 1.034 56 V CA -0.853 61.427 62.300 -0.034 0.000 0.863 56 V CB 1.565 33.371 31.823 -0.028 0.000 0.999 56 V HN 0.646 nan 8.190 nan 0.000 0.423 57 I N 4.057 124.620 120.570 -0.010 0.000 2.441 57 I HA 0.827 4.998 4.170 0.003 0.000 0.295 57 I C 0.289 176.421 176.117 0.025 0.000 0.994 57 I CA -0.052 61.267 61.300 0.031 0.000 1.144 57 I CB 1.953 39.970 38.000 0.029 0.000 1.314 57 I HN 0.720 nan 8.210 nan 0.000 0.445 58 A N 5.131 128.019 122.820 0.114 0.000 2.414 58 A HA 0.680 5.002 4.320 0.003 0.000 0.306 58 A C -1.923 175.864 177.584 0.338 0.000 1.054 58 A CA -0.471 51.640 52.037 0.124 0.000 0.724 58 A CB 0.837 19.890 19.000 0.089 0.000 1.267 58 A HN 0.575 nan 8.150 nan 0.000 0.418 59 W N 2.532 123.829 121.300 -0.004 0.000 2.311 59 W HA 0.534 5.194 4.660 0.001 0.000 0.317 59 W C -0.387 176.181 176.519 0.082 0.000 1.065 59 W CA -0.715 56.655 57.345 0.041 0.000 1.364 59 W CB 0.885 30.348 29.460 0.006 0.000 1.233 59 W HN 0.446 nan 8.180 nan 0.000 0.409 60 L N 7.087 128.513 121.223 0.338 0.000 2.892 60 L HA 0.231 4.573 4.340 0.003 0.000 0.251 60 L C -1.878 175.157 176.870 0.275 0.000 1.339 60 L CA -1.577 53.432 54.840 0.282 0.000 0.900 60 L CB 0.147 42.344 42.059 0.229 0.000 1.246 60 L HN -0.010 nan 8.230 nan 0.000 0.524 61 P HA 0.046 nan 4.420 nan 0.000 0.268 61 P C 1.007 178.383 177.300 0.126 0.000 1.205 61 P CA 1.054 64.214 63.100 0.100 0.000 0.771 61 P CB 1.390 33.107 31.700 0.028 0.000 0.858 62 G N 1.174 110.036 108.800 0.103 0.000 2.234 62 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 62 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 62 G C 0.141 175.106 174.900 0.108 0.000 0.987 62 G CA 0.099 45.252 45.100 0.088 0.000 0.625 62 G HN 0.618 nan 8.290 nan 0.000 0.532 63 V N 1.505 121.511 119.914 0.152 0.000 2.649 63 V HA 0.430 4.552 4.120 0.003 0.000 0.292 63 V C 0.379 176.536 176.094 0.106 0.000 1.055 63 V CA -0.807 61.547 62.300 0.090 0.000 1.023 63 V CB 1.514 33.356 31.823 0.032 0.000 0.992 63 V HN 0.371 nan 8.190 nan 0.000 0.480 64 N N 3.372 122.087 118.700 0.024 0.000 2.444 64 N HA 0.137 4.879 4.740 0.003 0.000 0.271 64 N C 0.915 176.380 175.510 -0.076 0.000 1.069 64 N CA -0.181 52.893 53.050 0.040 0.000 0.965 64 N CB 1.553 40.056 38.487 0.026 0.000 1.092 64 N HN 0.698 nan 8.380 nan 0.000 0.476 65 K N 2.771 123.174 120.400 0.005 0.000 2.127 65 K HA -0.249 4.072 4.320 0.003 0.000 0.212 65 K C 0.442 176.968 176.600 -0.123 0.000 1.050 65 K CA 2.013 58.232 56.287 -0.114 0.000 0.929 65 K CB 0.136 32.742 32.500 0.177 0.000 0.715 65 K HN 0.512 nan 8.250 nan 0.000 0.457 66 E N 0.144 120.315 120.200 -0.047 0.000 2.476 66 E HA 0.002 4.354 4.350 0.003 0.000 0.191 66 E C 0.261 176.828 176.600 -0.054 0.000 1.064 66 E CA 0.543 56.919 56.400 -0.040 0.000 0.866 66 E CB 0.362 30.056 29.700 -0.010 0.000 0.952 66 E HN 0.369 nan 8.360 nan 0.000 0.492 67 D N -0.014 120.336 120.400 -0.083 0.000 2.398 67 D HA 0.155 4.797 4.640 0.003 0.000 0.210 67 D C 0.108 176.352 176.300 -0.094 0.000 1.094 67 D CA -0.027 53.930 54.000 -0.071 0.000 0.839 67 D CB 0.608 41.373 40.800 -0.058 0.000 0.963 67 D HN 0.224 nan 8.370 nan 0.000 0.506 68 I N 1.418 121.903 120.570 -0.141 0.000 2.396 68 I HA 0.265 4.437 4.170 0.003 0.000 0.292 68 I C 0.079 176.145 176.117 -0.085 0.000 0.999 68 I CA -0.435 60.777 61.300 -0.147 0.000 1.310 68 I CB 1.562 39.403 38.000 -0.266 0.000 1.404 68 I HN -0.354 nan 8.210 nan 0.000 0.496 69 I N 7.089 127.630 120.570 -0.049 0.000 2.418 69 I HA 0.391 4.563 4.170 0.003 0.000 0.287 69 I C -0.718 175.392 176.117 -0.011 0.000 1.008 69 I CA -0.403 60.884 61.300 -0.022 0.000 1.104 69 I CB 1.721 39.719 38.000 -0.003 0.000 1.264 69 I HN 0.356 nan 8.210 nan 0.000 0.438 70 L N 7.955 129.171 121.223 -0.012 0.000 2.356 70 L HA 0.602 4.944 4.340 0.003 0.000 0.277 70 L C -1.127 175.743 176.870 -0.000 0.000 0.996 70 L CA -0.357 54.480 54.840 -0.005 0.000 0.822 70 L CB 1.435 43.490 42.059 -0.007 0.000 1.256 70 L HN 0.775 nan 8.230 nan 0.000 0.413 71 N N 3.573 122.274 118.700 0.001 0.000 2.598 71 N HA 0.798 5.540 4.740 0.003 0.000 0.263 71 N C -1.612 173.896 175.510 -0.003 0.000 1.254 71 N CA -0.790 52.260 53.050 0.001 0.000 0.863 71 N CB 2.614 41.103 38.487 0.003 0.000 1.586 71 N HN 0.498 nan 8.380 nan 0.000 0.491 72 A N 0.255 123.073 122.820 -0.003 0.000 2.602 72 A HA 0.852 5.174 4.320 0.003 0.000 0.290 72 A C -1.629 175.952 177.584 -0.005 0.000 1.114 72 A CA -0.742 51.291 52.037 -0.007 0.000 0.683 72 A CB 1.999 20.995 19.000 -0.007 0.000 1.281 72 A HN 0.700 nan 8.150 nan 0.000 0.416 73 V N -0.147 119.763 119.914 -0.007 0.000 3.036 73 V HA 0.599 4.721 4.120 0.003 0.000 0.288 73 V C 0.787 176.876 176.094 -0.007 0.000 1.407 73 V CA 0.983 63.279 62.300 -0.005 0.000 0.983 73 V CB 1.477 33.297 31.823 -0.005 0.000 1.128 73 V HN 2.983 nan 8.190 nan 0.000 0.439 74 G N 5.093 113.890 108.800 -0.005 0.000 2.677 74 G HA2 -0.298 3.664 3.960 0.003 0.000 0.321 74 G HA3 -0.298 3.664 3.960 0.003 0.000 0.321 74 G C 0.410 175.305 174.900 -0.008 0.000 1.181 74 G CA 1.239 46.336 45.100 -0.006 0.000 0.965 74 G HN 1.801 nan 8.290 nan 0.000 0.548 75 D N 1.051 121.444 120.400 -0.012 0.000 2.535 75 D HA 0.306 4.948 4.640 0.003 0.000 0.229 75 D C 0.696 176.984 176.300 -0.021 0.000 1.238 75 D CA 1.154 55.145 54.000 -0.015 0.000 0.824 75 D CB -0.258 40.533 40.800 -0.015 0.000 1.045 75 D HN 1.030 nan 8.370 nan 0.000 0.500 76 T N -1.054 113.487 114.554 -0.021 0.000 2.886 76 T HA 0.581 4.933 4.350 0.003 0.000 0.292 76 T C -0.636 174.047 174.700 -0.027 0.000 1.012 76 T CA -0.978 61.104 62.100 -0.029 0.000 0.982 76 T CB 2.308 71.156 68.868 -0.033 0.000 1.018 76 T HN 0.103 nan 8.240 nan 0.000 0.451 77 L N 1.291 122.494 121.223 -0.032 0.000 2.334 77 L HA 0.822 5.164 4.340 0.003 0.000 0.273 77 L C -0.454 176.393 176.870 -0.038 0.000 1.013 77 L CA -0.605 54.218 54.840 -0.028 0.000 0.816 77 L CB 1.785 43.830 42.059 -0.024 0.000 1.278 77 L HN 0.977 nan 8.230 nan 0.000 0.431 78 E N 4.835 125.018 120.200 -0.029 0.000 2.241 78 E HA 0.515 4.867 4.350 0.003 0.000 0.263 78 E C -1.761 174.833 176.600 -0.009 0.000 0.882 78 E CA -0.589 55.790 56.400 -0.036 0.000 0.769 78 E CB 1.407 31.086 29.700 -0.034 0.000 1.185 78 E HN 0.722 nan 8.360 nan 0.000 0.415 79 I N 4.962 125.530 120.570 -0.003 0.000 2.382 79 I HA 0.429 4.601 4.170 0.003 0.000 0.286 79 I C -0.561 175.603 176.117 0.079 0.000 1.002 79 I CA -0.759 60.554 61.300 0.022 0.000 1.135 79 I CB 1.290 39.299 38.000 0.014 0.000 1.288 79 I HN 0.513 nan 8.210 nan 0.000 0.448 80 R N 5.377 125.927 120.500 0.083 0.000 2.575 80 R HA 0.969 5.310 4.340 0.003 0.000 0.293 80 R C -1.321 175.002 176.300 0.037 0.000 0.983 80 R CA -0.742 55.441 56.100 0.137 0.000 0.887 80 R CB 2.116 32.538 30.300 0.203 0.000 1.184 80 R HN 0.571 nan 8.270 nan 0.000 0.445 81 A N 2.458 125.287 122.820 0.016 0.000 2.593 81 A HA 0.741 5.063 4.320 0.003 0.000 0.290 81 A C -1.559 176.005 177.584 -0.033 0.000 1.126 81 A CA -1.174 50.846 52.037 -0.030 0.000 0.695 81 A CB 1.768 20.734 19.000 -0.058 0.000 1.290 81 A HN 0.710 nan 8.150 nan 0.000 0.414 82 K N 0.762 121.140 120.400 -0.038 0.000 2.471 82 K HA 0.573 4.895 4.320 0.003 0.000 0.252 82 K C -1.131 175.461 176.600 -0.013 0.000 0.938 82 K CA -0.628 55.641 56.287 -0.030 0.000 0.796 82 K CB 2.506 34.983 32.500 -0.039 0.000 1.161 82 K HN 0.867 nan 8.250 nan 0.000 0.425 83 R N -0.035 120.469 120.500 0.006 0.000 2.343 83 R HA 0.307 4.648 4.340 0.003 0.000 0.320 83 R C -0.107 176.201 176.300 0.013 0.000 0.956 83 R CA -0.550 55.562 56.100 0.021 0.000 0.836 83 R CB 1.516 31.845 30.300 0.049 0.000 1.151 83 R HN 0.658 nan 8.270 nan 0.000 0.450 84 S N 3.870 119.576 115.700 0.011 0.000 2.576 84 S HA 0.307 4.779 4.470 0.003 0.000 0.272 84 S C -1.675 172.930 174.600 0.008 0.000 1.352 84 S CA -0.849 57.354 58.200 0.006 0.000 1.021 84 S CB 0.317 63.521 63.200 0.006 0.000 0.887 84 S HN 0.696 nan 8.310 nan 0.000 0.542 85 P HA 0.385 nan 4.420 nan 0.000 0.282 85 P C -1.038 176.264 177.300 0.003 0.000 1.259 85 P CA -0.947 62.155 63.100 0.002 0.000 0.826 85 P CB 0.194 31.893 31.700 -0.002 0.000 1.064 86 L N 0.889 122.113 121.223 0.002 0.000 2.660 86 L HA 0.122 4.464 4.340 0.003 0.000 0.272 86 L C 0.927 177.799 176.870 0.002 0.000 1.194 86 L CA 0.392 55.234 54.840 0.003 0.000 0.945 86 L CB -1.037 41.023 42.059 0.002 0.000 1.212 86 L HN 0.354 nan 8.230 nan 0.000 0.490 87 M N 7.066 126.668 119.600 0.003 0.000 2.146 87 M HA 0.562 5.044 4.480 0.003 0.000 0.357 87 M C -0.542 175.759 176.300 0.002 0.000 1.261 87 M CA -0.546 54.755 55.300 0.002 0.000 1.106 87 M CB 0.580 33.181 32.600 0.002 0.000 1.612 87 M HN 0.534 nan 8.290 nan 0.000 0.470 88 I N 2.743 123.314 120.570 0.002 0.000 2.436 88 I HA 0.594 4.766 4.170 0.003 0.000 0.289 88 I C 0.045 176.163 176.117 0.002 0.000 1.010 88 I CA -0.753 60.549 61.300 0.003 0.000 1.098 88 I CB 1.789 39.791 38.000 0.003 0.000 1.266 88 I HN 0.832 nan 8.210 nan 0.000 0.434 89 T N 1.422 115.977 114.554 0.002 0.000 2.906 89 T HA 0.005 4.356 4.350 0.003 0.000 0.320 89 T C 1.173 175.873 174.700 0.002 0.000 1.088 89 T CA 0.749 62.850 62.100 0.002 0.000 1.120 89 T CB 1.002 69.871 68.868 0.002 0.000 1.000 89 T HN 0.961 nan 8.240 nan 0.000 0.550 90 E N 1.988 122.189 120.200 0.001 0.000 2.130 90 E HA -0.172 4.180 4.350 0.003 0.000 0.196 90 E C 2.186 178.787 176.600 0.002 0.000 0.998 90 E CA 2.071 58.472 56.400 0.001 0.000 0.806 90 E CB -0.892 28.808 29.700 0.001 0.000 0.738 90 E HN 0.656 nan 8.360 nan 0.000 0.459 91 S N 0.181 115.882 115.700 0.002 0.000 2.383 91 S HA -0.186 4.286 4.470 0.003 0.000 0.229 91 S C 0.492 175.094 174.600 0.003 0.000 1.030 91 S CA 0.894 59.095 58.200 0.002 0.000 1.002 91 S CB -0.451 62.750 63.200 0.002 0.000 0.829 91 S HN 0.521 nan 8.310 nan 0.000 0.467 92 E N 0.600 120.802 120.200 0.004 0.000 2.349 92 E HA 0.507 4.859 4.350 0.003 0.000 0.262 92 E C -0.497 176.107 176.600 0.006 0.000 1.088 92 E CA -0.444 55.959 56.400 0.005 0.000 0.899 92 E CB 0.573 30.277 29.700 0.006 0.000 1.044 92 E HN 0.354 nan 8.360 nan 0.000 0.420 93 R N 0.754 121.260 120.500 0.009 0.000 2.673 93 R HA 0.422 4.764 4.340 0.003 0.000 0.281 93 R C -0.736 175.574 176.300 0.017 0.000 0.991 93 R CA -0.644 55.462 56.100 0.011 0.000 0.896 93 R CB 1.245 31.552 30.300 0.011 0.000 1.201 93 R HN 0.434 nan 8.270 nan 0.000 0.457 94 I N 3.503 124.083 120.570 0.016 0.000 2.293 94 I HA 0.021 4.193 4.170 0.003 0.000 0.299 94 I C 1.351 177.493 176.117 0.042 0.000 1.153 94 I CA 0.187 61.503 61.300 0.026 0.000 1.302 94 I CB 0.259 38.266 38.000 0.012 0.000 1.460 94 I HN 0.675 nan 8.210 nan 0.000 0.552 95 I N 5.808 126.415 120.570 0.061 0.000 2.423 95 I HA -0.228 3.944 4.170 0.003 0.000 0.254 95 I C 0.179 176.396 176.117 0.166 0.000 1.151 95 I CA 1.369 62.719 61.300 0.084 0.000 1.421 95 I CB 0.061 38.101 38.000 0.068 0.000 1.079 95 I HN 0.547 nan 8.210 nan 0.000 0.431 96 Y N -0.941 119.353 120.300 -0.010 0.000 2.583 96 Y HA 0.408 4.960 4.550 0.003 0.000 0.330 96 Y C -1.106 174.785 175.900 -0.015 0.000 1.185 96 Y CA -1.209 56.884 58.100 -0.012 0.000 1.107 96 Y CB 1.161 39.615 38.460 -0.011 0.000 1.344 96 Y HN -0.231 nan 8.280 nan 0.000 0.463 97 S N 3.536 118.985 115.700 -0.419 0.000 2.582 97 S HA 0.390 4.862 4.470 0.003 0.000 0.287 97 S C -1.093 173.311 174.600 -0.327 0.000 1.146 97 S CA -0.447 57.628 58.200 -0.209 0.000 0.941 97 S CB 1.169 64.315 63.200 -0.090 0.000 1.115 97 S HN 0.818 nan 8.310 nan 0.000 0.458 98 E N 2.925 123.030 120.200 -0.158 0.000 2.498 98 E HA 0.256 4.608 4.350 0.003 0.000 0.203 98 E C -0.495 176.031 176.600 -0.124 0.000 1.013 98 E CA -0.018 56.300 56.400 -0.137 0.000 0.927 98 E CB 0.466 30.143 29.700 -0.040 0.000 1.012 98 E HN 0.540 nan 8.360 nan 0.000 0.482 99 I N 3.691 124.202 120.570 -0.099 0.000 2.325 99 I HA 0.110 4.282 4.170 0.003 0.000 0.291 99 I C -2.025 174.031 176.117 -0.102 0.000 1.019 99 I CA -2.384 58.853 61.300 -0.106 0.000 1.302 99 I CB 0.574 38.539 38.000 -0.057 0.000 1.401 99 I HN -0.146 nan 8.210 nan 0.000 0.485 100 P HA 0.058 nan 4.420 nan 0.000 0.268 100 P C -0.109 177.170 177.300 -0.035 0.000 1.204 100 P CA -0.061 62.993 63.100 -0.077 0.000 0.768 100 P CB 0.847 32.502 31.700 -0.075 0.000 0.842 101 E N 1.373 121.558 120.200 -0.025 0.000 2.170 101 E HA -0.057 4.295 4.350 0.003 0.000 0.191 101 E C 0.769 177.367 176.600 -0.002 0.000 0.981 101 E CA 0.286 56.678 56.400 -0.014 0.000 0.830 101 E CB -0.094 29.594 29.700 -0.019 0.000 0.775 101 E HN 0.651 nan 8.360 nan 0.000 0.470 102 E N 2.468 122.671 120.200 0.004 0.000 2.760 102 E HA -0.182 4.170 4.350 0.003 0.000 0.268 102 E C -0.020 176.585 176.600 0.008 0.000 0.935 102 E CA 0.797 57.202 56.400 0.007 0.000 0.960 102 E CB 0.683 30.396 29.700 0.021 0.000 0.931 102 E HN 0.186 nan 8.360 nan 0.000 0.483 103 E N 2.219 122.414 120.200 -0.008 0.000 2.132 103 E HA -0.024 4.328 4.350 0.003 0.000 0.193 103 E C 0.295 176.880 176.600 -0.025 0.000 0.951 103 E CA 0.176 56.570 56.400 -0.011 0.000 0.843 103 E CB 0.249 29.938 29.700 -0.018 0.000 0.807 103 E HN 0.677 nan 8.360 nan 0.000 0.467 104 E N 2.073 122.239 120.200 -0.057 0.000 2.167 104 E HA 0.257 4.609 4.350 0.003 0.000 0.284 104 E C -0.757 175.765 176.600 -0.130 0.000 1.016 104 E CA -0.208 56.127 56.400 -0.109 0.000 0.817 104 E CB 0.578 30.185 29.700 -0.155 0.000 1.080 104 E HN 0.194 nan 8.360 nan 0.000 0.397 105 I N 2.312 122.820 120.570 -0.103 0.000 2.865 105 I HA 0.644 4.816 4.170 0.003 0.000 0.302 105 I C -1.656 174.499 176.117 0.064 0.000 1.140 105 I CA -0.961 60.325 61.300 -0.023 0.000 1.021 105 I CB 2.166 40.210 38.000 0.074 0.000 1.233 105 I HN 0.500 nan 8.210 nan 0.000 0.427 106 Y N 1.069 121.373 120.300 0.007 0.000 2.774 106 Y HA 0.703 5.254 4.550 0.003 0.000 0.346 106 Y C -1.987 173.907 175.900 -0.011 0.000 1.222 106 Y CA -2.279 55.817 58.100 -0.006 0.000 1.088 106 Y CB 0.953 39.408 38.460 -0.008 0.000 1.354 106 Y HN 0.819 nan 8.280 nan 0.000 0.455 107 R N 0.983 121.479 120.500 -0.008 0.000 2.566 107 R HA 0.594 4.935 4.340 0.003 0.000 0.271 107 R C -1.420 174.769 176.300 -0.186 0.000 1.071 107 R CA -0.480 55.530 56.100 -0.150 0.000 0.915 107 R CB 2.531 32.792 30.300 -0.064 0.000 1.228 107 R HN 0.977 nan 8.270 nan 0.000 0.449 108 T N 0.183 114.600 114.554 -0.229 0.000 2.797 108 T HA 0.690 5.041 4.350 0.003 0.000 0.279 108 T C 0.238 174.869 174.700 -0.115 0.000 0.991 108 T CA -0.647 61.354 62.100 -0.165 0.000 0.979 108 T CB 1.137 69.894 68.868 -0.186 0.000 0.943 108 T HN 0.359 nan 8.240 nan 0.000 0.444 109 I N 2.099 122.620 120.570 -0.081 0.000 2.530 109 I HA 0.429 4.601 4.170 0.003 0.000 0.297 109 I C 0.174 176.258 176.117 -0.054 0.000 1.011 109 I CA -0.993 60.267 61.300 -0.066 0.000 1.107 109 I CB 2.210 40.175 38.000 -0.058 0.000 1.285 109 I HN 0.401 nan 8.210 nan 0.000 0.436 110 K N 6.528 126.898 120.400 -0.050 0.000 2.281 110 K HA 0.514 4.836 4.320 0.003 0.000 0.272 110 K C -0.827 175.750 176.600 -0.037 0.000 1.048 110 K CA -0.508 55.755 56.287 -0.041 0.000 0.898 110 K CB 1.069 33.547 32.500 -0.038 0.000 1.128 110 K HN 0.501 nan 8.250 nan 0.000 0.460 111 L N 4.788 125.991 121.223 -0.033 0.000 2.439 111 L HA 0.240 4.581 4.340 0.003 0.000 0.261 111 L C -1.150 175.704 176.870 -0.027 0.000 1.153 111 L CA -1.633 53.187 54.840 -0.032 0.000 0.808 111 L CB 0.546 42.588 42.059 -0.029 0.000 1.126 111 L HN 0.410 nan 8.230 nan 0.000 0.460 112 P HA 0.130 nan 4.420 nan 0.000 0.255 112 P C -0.551 176.740 177.300 -0.015 0.000 1.357 112 P CA 0.345 63.432 63.100 -0.021 0.000 0.839 112 P CB 0.431 32.117 31.700 -0.023 0.000 1.356 113 A N -0.899 121.913 122.820 -0.013 0.000 2.599 113 A HA 0.567 4.889 4.320 0.003 0.000 0.294 113 A C -0.371 177.210 177.584 -0.006 0.000 1.055 113 A CA -0.459 51.574 52.037 -0.007 0.000 0.683 113 A CB 0.434 19.434 19.000 -0.001 0.000 1.278 113 A HN 0.005 nan 8.150 nan 0.000 0.412 114 T N 0.288 114.841 114.554 -0.002 0.000 2.899 114 T HA 0.594 4.946 4.350 0.003 0.000 0.295 114 T C 0.511 175.213 174.700 0.004 0.000 1.033 114 T CA 0.129 62.229 62.100 -0.001 0.000 1.084 114 T CB 1.025 69.892 68.868 -0.001 0.000 0.979 114 T HN 2.001 nan 8.240 nan 0.000 0.532 115 V N -1.402 118.515 119.914 0.004 0.000 3.160 115 V HA 0.643 4.765 4.120 0.003 0.000 0.310 115 V C -1.070 175.030 176.094 0.010 0.000 1.181 115 V CA -1.506 60.800 62.300 0.011 0.000 1.047 115 V CB 2.003 33.833 31.823 0.011 0.000 1.068 115 V HN 0.805 nan 8.190 nan 0.000 0.441 116 K N 1.389 121.798 120.400 0.015 0.000 2.244 116 K HA 0.298 4.620 4.320 0.003 0.000 0.263 116 K C 0.416 177.024 176.600 0.013 0.000 1.103 116 K CA -0.179 56.116 56.287 0.013 0.000 0.966 116 K CB 1.229 33.738 32.500 0.015 0.000 1.429 116 K HN 0.799 nan 8.250 nan 0.000 0.434 117 E N 1.818 122.024 120.200 0.009 0.000 2.114 117 E HA -0.284 4.067 4.350 0.003 0.000 0.199 117 E C 1.067 177.674 176.600 0.011 0.000 1.008 117 E CA 1.827 58.232 56.400 0.009 0.000 0.810 117 E CB -0.191 29.512 29.700 0.005 0.000 0.739 117 E HN 0.580 nan 8.360 nan 0.000 0.456 118 E N 0.811 121.017 120.200 0.010 0.000 2.147 118 E HA -0.191 4.161 4.350 0.003 0.000 0.199 118 E C 0.811 177.419 176.600 0.012 0.000 1.005 118 E CA 1.494 57.900 56.400 0.010 0.000 0.810 118 E CB -0.249 29.456 29.700 0.008 0.000 0.736 118 E HN 0.274 nan 8.360 nan 0.000 0.460 119 N N 0.114 118.823 118.700 0.015 0.000 2.238 119 N HA 0.250 4.992 4.740 0.003 0.000 0.222 119 N C -0.679 174.846 175.510 0.025 0.000 1.133 119 N CA 0.295 53.356 53.050 0.018 0.000 0.854 119 N CB 0.740 39.238 38.487 0.018 0.000 1.041 119 N HN 0.165 nan 8.380 nan 0.000 0.510 120 A N 0.566 123.400 122.820 0.024 0.000 2.425 120 A HA 0.559 4.881 4.320 0.003 0.000 0.249 120 A C 0.535 178.137 177.584 0.031 0.000 1.084 120 A CA -0.170 51.884 52.037 0.029 0.000 0.781 120 A CB 0.309 19.322 19.000 0.023 0.000 1.019 120 A HN 0.228 nan 8.150 nan 0.000 0.490 121 S N 0.029 115.752 115.700 0.038 0.000 2.726 121 S HA 0.931 5.402 4.470 0.003 0.000 0.308 121 S C -0.317 174.310 174.600 0.045 0.000 1.115 121 S CA -0.176 58.048 58.200 0.040 0.000 0.965 121 S CB 1.897 65.123 63.200 0.044 0.000 1.145 121 S HN 2.071 nan 8.310 nan 0.000 0.532 122 A N 0.715 123.566 122.820 0.051 0.000 2.565 122 A HA 0.689 5.010 4.320 0.003 0.000 0.298 122 A C -1.317 176.316 177.584 0.083 0.000 1.062 122 A CA -0.763 51.312 52.037 0.065 0.000 0.723 122 A CB 1.202 20.236 19.000 0.057 0.000 1.282 122 A HN 0.615 nan 8.150 nan 0.000 0.400 123 K N 0.824 121.287 120.400 0.105 0.000 2.371 123 K HA 0.680 5.001 4.320 0.003 0.000 0.251 123 K C -2.059 174.662 176.600 0.201 0.000 0.934 123 K CA -0.565 55.793 56.287 0.118 0.000 0.798 123 K CB 2.068 34.613 32.500 0.075 0.000 1.204 123 K HN 0.622 nan 8.250 nan 0.000 0.427 124 F N 3.961 123.925 119.950 0.023 0.000 2.610 124 F HA 0.243 4.772 4.527 0.004 0.000 0.355 124 F C -1.262 174.547 175.800 0.015 0.000 1.140 124 F CA -0.480 57.534 58.000 0.023 0.000 1.037 124 F CB 0.897 39.910 39.000 0.022 0.000 1.287 124 F HN 0.468 nan 8.300 nan 0.000 0.457 125 E N 3.830 123.724 120.200 -0.509 0.000 2.275 125 E HA 0.384 4.736 4.350 0.003 0.000 0.270 125 E C -0.746 175.564 176.600 -0.484 0.000 0.882 125 E CA -1.077 55.040 56.400 -0.472 0.000 0.758 125 E CB 1.355 30.937 29.700 -0.198 0.000 1.195 125 E HN 0.424 nan 8.360 nan 0.000 0.419 126 N N 1.574 120.003 118.700 -0.452 0.000 2.758 126 N HA -0.182 4.560 4.740 0.003 0.000 0.248 126 N C 0.725 176.008 175.510 -0.377 0.000 1.076 126 N CA 1.536 54.390 53.050 -0.327 0.000 0.696 126 N CB -1.367 36.987 38.487 -0.222 0.000 0.979 126 N HN 1.187 nan 8.380 nan 0.000 0.550 127 G N -2.561 105.913 108.800 -0.545 0.000 2.166 127 G HA2 -0.313 3.649 3.960 0.003 0.000 0.260 127 G HA3 -0.313 3.649 3.960 0.003 0.000 0.260 127 G C -0.030 174.821 174.900 -0.082 0.000 0.986 127 G CA 0.542 45.492 45.100 -0.249 0.000 0.683 127 G HN 0.686 nan 8.290 nan 0.000 0.527 128 V N 0.964 120.716 119.914 -0.269 0.000 2.350 128 V HA 0.653 4.775 4.120 0.003 0.000 0.285 128 V C 0.231 176.458 176.094 0.221 0.000 1.014 128 V CA -0.926 61.417 62.300 0.072 0.000 0.831 128 V CB 1.569 33.424 31.823 0.053 0.000 1.000 128 V HN 0.420 nan 8.190 nan 0.000 0.433 129 L N 5.236 126.728 121.223 0.448 0.000 2.326 129 L HA 0.697 5.039 4.340 0.003 0.000 0.278 129 L C 0.240 177.238 176.870 0.213 0.000 1.092 129 L CA 0.797 55.882 54.840 0.408 0.000 0.810 129 L CB 1.636 43.868 42.059 0.289 0.000 1.153 129 L HN 0.731 nan 8.230 nan 0.000 0.439 130 S N 4.204 119.999 115.700 0.159 0.000 2.733 130 S HA 0.642 5.113 4.470 0.003 0.000 0.294 130 S C -0.830 173.816 174.600 0.077 0.000 1.149 130 S CA -0.753 57.507 58.200 0.100 0.000 1.034 130 S CB 1.364 64.615 63.200 0.085 0.000 1.015 130 S HN 0.384 nan 8.310 nan 0.000 0.486 131 V N 4.343 124.288 119.914 0.052 0.000 2.435 131 V HA 0.480 4.602 4.120 0.003 0.000 0.290 131 V C -0.340 175.769 176.094 0.024 0.000 1.030 131 V CA -0.736 61.587 62.300 0.038 0.000 0.881 131 V CB 1.379 33.218 31.823 0.026 0.000 0.983 131 V HN 0.800 nan 8.190 nan 0.000 0.445 132 I N 6.108 126.701 120.570 0.038 0.000 2.339 132 I HA 0.435 4.606 4.170 0.003 0.000 0.290 132 I C -0.693 175.455 176.117 0.051 0.000 0.994 132 I CA -0.316 61.015 61.300 0.052 0.000 1.191 132 I CB 1.525 39.582 38.000 0.094 0.000 1.343 132 I HN 0.413 nan 8.210 nan 0.000 0.458 133 L N 8.627 129.873 121.223 0.039 0.000 2.316 133 L HA 0.439 4.781 4.340 0.003 0.000 0.280 133 L C -2.415 174.504 176.870 0.081 0.000 1.006 133 L CA -1.531 53.334 54.840 0.041 0.000 0.836 133 L CB 1.576 43.641 42.059 0.010 0.000 1.221 133 L HN 0.312 nan 8.230 nan 0.000 0.418 134 P HA 0.114 nan 4.420 nan 0.000 0.271 134 P C -0.636 176.705 177.300 0.067 0.000 1.216 134 P CA -0.440 62.716 63.100 0.094 0.000 0.771 134 P CB 0.593 32.325 31.700 0.053 0.000 0.864 135 K N 2.099 122.547 120.400 0.079 0.000 2.382 135 K HA 0.390 4.712 4.320 0.003 0.000 0.275 135 K C 0.416 177.035 176.600 0.031 0.000 1.009 135 K CA -0.184 56.133 56.287 0.049 0.000 0.970 135 K CB 0.244 32.776 32.500 0.055 0.000 0.934 135 K HN 0.501 nan 8.250 nan 0.000 0.479 136 A N 2.546 125.378 122.820 0.020 0.000 2.386 136 A HA 0.044 4.366 4.320 0.003 0.000 0.248 136 A C 0.913 178.504 177.584 0.012 0.000 1.082 136 A CA -0.290 51.755 52.037 0.013 0.000 0.789 136 A CB 0.360 19.365 19.000 0.009 0.000 1.025 136 A HN 0.869 nan 8.150 nan 0.000 0.490 137 E N 1.083 121.288 120.200 0.008 0.000 2.085 137 E HA -0.174 4.178 4.350 0.003 0.000 0.194 137 E C 2.350 178.954 176.600 0.005 0.000 0.994 137 E CA 1.888 58.292 56.400 0.006 0.000 0.801 137 E CB -0.374 29.328 29.700 0.004 0.000 0.743 137 E HN 0.859 nan 8.360 nan 0.000 0.453 138 S N -0.682 115.021 115.700 0.004 0.000 2.500 138 S HA -0.005 4.467 4.470 0.003 0.000 0.239 138 S C 1.785 176.387 174.600 0.003 0.000 0.989 138 S CA 0.961 59.163 58.200 0.003 0.000 0.951 138 S CB 0.074 63.275 63.200 0.002 0.000 0.759 138 S HN -0.060 nan 8.310 nan 0.000 0.523 139 S N 0.539 116.242 115.700 0.006 0.000 2.593 139 S HA 0.462 4.934 4.470 0.003 0.000 0.236 139 S C 0.173 174.779 174.600 0.009 0.000 0.991 139 S CA -0.573 57.631 58.200 0.006 0.000 0.963 139 S CB 0.001 63.205 63.200 0.006 0.000 0.865 139 S HN 0.484 nan 8.310 nan 0.000 0.488 140 I N 3.403 123.979 120.570 0.010 0.000 2.301 140 I HA 0.175 4.347 4.170 0.003 0.000 0.292 140 I C 0.096 176.218 176.117 0.008 0.000 1.046 140 I CA -0.283 61.025 61.300 0.012 0.000 1.282 140 I CB 0.649 38.655 38.000 0.011 0.000 1.409 140 I HN -0.056 nan 8.210 nan 0.000 0.484 141 K N 6.153 126.558 120.400 0.009 0.000 2.489 141 K HA 0.123 4.445 4.320 0.003 0.000 0.278 141 K C -0.296 176.307 176.600 0.005 0.000 1.000 141 K CA 0.075 56.365 56.287 0.006 0.000 1.012 141 K CB 0.633 33.137 32.500 0.006 0.000 0.903 141 K HN 0.425 nan 8.250 nan 0.000 0.485 142 K N 0.653 121.055 120.400 0.003 0.000 2.156 142 K HA 0.286 4.608 4.320 0.003 0.000 0.254 142 K C 0.184 176.785 176.600 0.002 0.000 0.950 142 K CA -0.585 55.704 56.287 0.003 0.000 0.849 142 K CB 1.792 34.293 32.500 0.002 0.000 1.100 142 K HN 0.705 nan 8.250 nan 0.000 0.434 143 G N 1.572 110.373 108.800 0.002 0.000 2.636 143 G HA2 0.383 4.345 3.960 0.003 0.000 0.246 143 G HA3 0.383 4.345 3.960 0.003 0.000 0.246 143 G C -0.454 174.446 174.900 0.001 0.000 1.216 143 G CA -0.363 44.737 45.100 0.001 0.000 0.854 143 G HN 0.493 nan 8.290 nan 0.000 0.572 144 I N 1.050 121.621 120.570 0.001 0.000 2.534 144 I HA 0.222 4.394 4.170 0.003 0.000 0.288 144 I C -0.693 175.424 176.117 0.000 0.000 1.077 144 I CA -0.915 60.385 61.300 0.000 0.000 1.051 144 I CB 2.092 40.092 38.000 0.000 0.000 1.234 144 I HN 0.416 nan 8.210 nan 0.000 0.425 145 N N 6.856 125.557 118.700 0.000 0.000 2.509 145 N HA 0.623 5.365 4.740 0.003 0.000 0.287 145 N C -0.727 174.783 175.510 -0.000 0.000 1.121 145 N CA -0.483 52.567 53.050 0.000 0.000 0.977 145 N CB 2.313 40.800 38.487 -0.000 0.000 1.167 145 N HN 0.380 nan 8.380 nan 0.000 0.476 146 I N 0.230 120.800 120.570 -0.000 0.000 2.707 146 I HA 0.331 4.503 4.170 0.003 0.000 0.309 146 I C 0.204 176.321 176.117 -0.000 0.000 1.001 146 I CA -0.727 60.573 61.300 -0.000 0.000 1.129 146 I CB 1.478 39.478 38.000 -0.000 0.000 1.308 146 I HN 0.613 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 4.352 4.350 0.003 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