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 1yox_1_F DATA FIRST_RESID 4 DATA SEQUENCE HELDYRILGE SXQTVEIELD PGETVIAEAG AXNYXTGDIR FTARXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXTHFTNEGQ GKQHVAFAAP YPGSVVAVDL DATA SEQUENCE DDVGGRLFCQ KDSFLCAAYG TRVGIAXXXX XXXXXXXXXX FILQKLEGDG DATA SEQUENCE LVFVHAGGTL IRRQLNGETL RVDTGCLVAF TDGIDYDVQL AXXXXXXXXX DATA SEQUENCE XXXLLLTTLK GSGTVWLQSL PFSRLAGRIY DATFRAREE 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.379 175.328 0.085 0.000 0.993 4 H CA 0.000 56.108 56.048 0.101 0.000 1.023 4 H CB 0.000 29.845 29.762 0.138 0.000 1.292 5 E N 2.055 122.370 120.200 0.193 0.000 2.261 5 E HA 0.284 4.634 4.350 -0.000 0.000 0.239 5 E C -0.400 176.291 176.600 0.152 0.000 0.991 5 E CA -0.320 56.162 56.400 0.137 0.000 0.847 5 E CB 0.699 30.450 29.700 0.084 0.000 1.223 5 E HN 0.229 nan 8.360 nan 0.000 0.446 6 L N 2.325 123.658 121.223 0.184 0.000 2.410 6 L HA 0.180 4.520 4.340 -0.000 0.000 0.273 6 L C 0.104 177.105 176.870 0.219 0.000 1.152 6 L CA -0.241 54.719 54.840 0.200 0.000 0.855 6 L CB 0.254 42.456 42.059 0.237 0.000 1.129 6 L HN 0.273 nan 8.230 nan 0.000 0.463 7 D N 2.146 122.640 120.400 0.157 0.000 2.225 7 D HA 0.443 5.083 4.640 -0.000 0.000 0.248 7 D C -0.600 175.801 176.300 0.167 0.000 1.096 7 D CA 0.152 54.215 54.000 0.106 0.000 0.863 7 D CB 1.198 42.024 40.800 0.042 0.000 1.156 7 D HN 0.336 nan 8.370 nan 0.000 0.450 8 Y N -0.584 119.776 120.300 0.101 0.000 2.669 8 Y HA 0.710 5.260 4.550 -0.000 0.000 0.335 8 Y C -1.097 174.843 175.900 0.066 0.000 1.116 8 Y CA -1.424 56.718 58.100 0.070 0.000 1.081 8 Y CB 1.704 40.228 38.460 0.107 0.000 1.297 8 Y HN 0.207 nan 8.280 nan 0.000 0.484 9 R N 2.636 123.330 120.500 0.324 0.000 2.549 9 R HA 0.409 4.749 4.340 -0.000 0.000 0.291 9 R C -1.942 174.496 176.300 0.230 0.000 1.164 9 R CA -0.639 55.578 56.100 0.195 0.000 0.973 9 R CB 1.151 31.495 30.300 0.073 0.000 1.210 9 R HN 0.761 nan 8.270 nan 0.000 0.422 10 I N 6.315 127.053 120.570 0.281 0.000 2.452 10 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 10 I C 0.333 176.502 176.117 0.087 0.000 1.079 10 I CA -0.184 61.209 61.300 0.155 0.000 1.387 10 I CB 0.383 38.487 38.000 0.174 0.000 1.404 10 I HN 0.466 nan 8.210 nan 0.000 0.522 11 L N 5.553 126.803 121.223 0.046 0.000 2.322 11 L HA 0.825 5.165 4.340 -0.000 0.000 0.279 11 L C 0.710 177.596 176.870 0.027 0.000 1.036 11 L CA -0.413 54.447 54.840 0.033 0.000 0.807 11 L CB 1.452 43.527 42.059 0.026 0.000 1.226 11 L HN 0.876 nan 8.230 nan 0.000 0.433 12 G N 1.877 110.692 108.800 0.026 0.000 2.712 12 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.683 12 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.683 12 G C -0.053 174.864 174.900 0.029 0.000 1.320 12 G CA -0.411 44.704 45.100 0.024 0.000 0.847 12 G HN 0.587 nan 8.290 nan 0.000 0.553 13 E N -0.249 119.968 120.200 0.027 0.000 2.110 13 E HA 0.216 4.566 4.350 -0.000 0.000 0.194 13 E C 1.474 178.092 176.600 0.030 0.000 0.944 13 E CA 1.086 57.504 56.400 0.029 0.000 0.899 13 E CB -0.186 29.529 29.700 0.025 0.000 0.907 13 E HN 0.491 nan 8.360 nan 0.000 0.473 17 T N 0.779 115.317 114.554 -0.026 0.000 2.971 17 T HA 0.431 4.781 4.350 -0.000 0.000 0.304 17 T C -1.453 173.194 174.700 -0.088 0.000 1.038 17 T CA -0.664 61.392 62.100 -0.073 0.000 1.007 17 T CB 1.958 70.782 68.868 -0.073 0.000 1.055 17 T HN 0.489 nan 8.240 nan 0.000 0.451 18 V N 3.321 123.141 119.914 -0.156 0.000 2.364 18 V HA 0.427 4.547 4.120 -0.000 0.000 0.272 18 V C 0.118 176.080 176.094 -0.219 0.000 1.036 18 V CA -0.509 61.665 62.300 -0.210 0.000 0.880 18 V CB 0.876 32.408 31.823 -0.485 0.000 0.991 18 V HN 0.925 nan 8.190 nan 0.000 0.460 19 E N 7.049 127.171 120.200 -0.129 0.000 2.152 19 E HA 0.265 4.615 4.350 -0.000 0.000 0.285 19 E C -0.708 175.873 176.600 -0.032 0.000 1.043 19 E CA -0.755 55.566 56.400 -0.130 0.000 0.839 19 E CB 0.822 30.512 29.700 -0.017 0.000 1.069 19 E HN 0.609 nan 8.360 nan 0.000 0.399 20 I N 4.360 124.888 120.570 -0.071 0.000 2.352 20 I HA 0.103 4.273 4.170 -0.000 0.000 0.290 20 I C 0.497 176.641 176.117 0.045 0.000 1.036 20 I CA -0.037 61.273 61.300 0.017 0.000 1.336 20 I CB 0.943 38.971 38.000 0.047 0.000 1.407 20 I HN 0.666 nan 8.210 nan 0.000 0.497 21 E N 7.127 127.366 120.200 0.065 0.000 2.194 21 E HA 0.380 4.730 4.350 -0.000 0.000 0.284 21 E C -1.256 175.302 176.600 -0.069 0.000 1.035 21 E CA -0.513 55.838 56.400 -0.081 0.000 0.836 21 E CB 0.807 30.481 29.700 -0.043 0.000 1.070 21 E HN 0.471 nan 8.360 nan 0.000 0.401 22 L N 5.172 126.322 121.223 -0.121 0.000 2.294 22 L HA 0.317 4.657 4.340 -0.000 0.000 0.283 22 L C -0.072 176.768 176.870 -0.049 0.000 1.015 22 L CA -0.890 53.928 54.840 -0.038 0.000 0.831 22 L CB 1.228 43.290 42.059 0.005 0.000 1.217 22 L HN 0.486 nan 8.230 nan 0.000 0.420 23 D N 4.525 124.920 120.400 -0.007 0.000 2.382 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 23 D C -2.233 174.083 176.300 0.027 0.000 1.146 23 D CA -0.978 53.025 54.000 0.005 0.000 0.897 23 D CB 0.982 41.798 40.800 0.026 0.000 1.197 23 D HN 0.172 nan 8.370 nan 0.000 0.432 24 P HA 0.033 nan 4.420 nan 0.000 0.262 24 P C 0.798 178.130 177.300 0.053 0.000 1.182 24 P CA 0.767 63.886 63.100 0.030 0.000 0.761 24 P CB 0.473 32.187 31.700 0.022 0.000 0.795 25 G N 1.880 110.716 108.800 0.060 0.000 2.234 25 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.235 25 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.235 25 G C -0.002 174.987 174.900 0.148 0.000 0.997 25 G CA -0.363 44.791 45.100 0.090 0.000 0.623 25 G HN 0.556 nan 8.290 nan 0.000 0.514 26 E N 0.805 121.088 120.200 0.139 0.000 2.343 26 E HA 0.545 4.895 4.350 -0.000 0.000 0.269 26 E C -0.614 175.965 176.600 -0.036 0.000 1.047 26 E CA 0.144 56.645 56.400 0.169 0.000 0.874 26 E CB 1.204 31.010 29.700 0.177 0.000 1.033 26 E HN 0.121 nan 8.360 nan 0.000 0.409 27 T N 1.412 115.776 114.554 -0.317 0.000 2.879 27 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 27 T C -1.048 173.548 174.700 -0.174 0.000 0.993 27 T CA -0.533 61.388 62.100 -0.298 0.000 0.975 27 T CB 1.661 70.217 68.868 -0.520 0.000 0.981 27 T HN 0.209 nan 8.240 nan 0.000 0.439 28 V N 5.673 125.585 119.914 -0.003 0.000 2.628 28 V HA 0.707 4.827 4.120 -0.000 0.000 0.306 28 V C -0.688 175.411 176.094 0.009 0.000 1.045 28 V CA -1.079 61.234 62.300 0.022 0.000 0.905 28 V CB 1.129 32.983 31.823 0.053 0.000 0.997 28 V HN 0.804 nan 8.190 nan 0.000 0.436 29 I N 3.957 124.477 120.570 -0.083 0.000 2.607 29 I HA 0.983 5.153 4.170 -0.000 0.000 0.305 29 I C -0.213 175.814 176.117 -0.150 0.000 0.995 29 I CA -0.697 60.514 61.300 -0.148 0.000 1.148 29 I CB 1.629 39.482 38.000 -0.246 0.000 1.323 29 I HN 0.780 nan 8.210 nan 0.000 0.461 30 A N 3.088 125.867 122.820 -0.070 0.000 2.594 30 A HA 0.508 4.828 4.320 -0.000 0.000 0.296 30 A C -0.969 176.657 177.584 0.070 0.000 1.056 30 A CA -0.602 51.355 52.037 -0.133 0.000 0.693 30 A CB 1.469 20.062 19.000 -0.678 0.000 1.278 30 A HN 0.750 nan 8.150 nan 0.000 0.408 31 E N 0.845 121.105 120.200 0.100 0.000 2.408 31 E HA 0.524 4.874 4.350 -0.000 0.000 0.259 31 E C 0.621 177.274 176.600 0.088 0.000 1.110 31 E CA 0.815 57.271 56.400 0.093 0.000 0.929 31 E CB 0.906 30.659 29.700 0.087 0.000 0.971 31 E HN 1.130 nan 8.360 nan 0.000 0.438 32 A N 1.813 124.683 122.820 0.083 0.000 2.407 32 A HA 0.486 4.806 4.320 -0.000 0.000 0.248 32 A C 1.204 178.815 177.584 0.044 0.000 1.082 32 A CA 0.425 52.511 52.037 0.082 0.000 0.785 32 A CB -0.238 18.798 19.000 0.061 0.000 1.020 32 A HN 0.985 nan 8.150 nan 0.000 0.489 33 G N -0.008 108.814 108.800 0.036 0.000 2.241 33 G HA2 0.117 4.077 3.960 -0.000 0.000 0.244 33 G HA3 0.117 4.077 3.960 -0.000 0.000 0.244 33 G C 0.776 175.668 174.900 -0.013 0.000 0.998 33 G CA 0.634 45.734 45.100 0.000 0.000 0.621 33 G HN 2.114 nan 8.290 nan 0.000 0.519 40 G N 2.235 111.076 108.800 0.069 0.000 2.596 40 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.304 40 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.304 40 G C -0.240 174.694 174.900 0.056 0.000 1.189 40 G CA 1.120 46.253 45.100 0.055 0.000 0.986 40 G HN 2.020 nan 8.290 nan 0.000 0.548 41 D N 0.278 120.709 120.400 0.053 0.000 2.613 41 D HA 0.394 5.034 4.640 -0.000 0.000 0.312 41 D C 0.313 176.652 176.300 0.065 0.000 1.202 41 D CA -0.670 53.363 54.000 0.054 0.000 0.825 41 D CB -0.110 40.710 40.800 0.034 0.000 1.113 41 D HN 0.449 nan 8.370 nan 0.000 0.502 42 I N 0.900 121.529 120.570 0.099 0.000 2.634 42 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 42 I C 0.683 176.894 176.117 0.157 0.000 1.124 42 I CA -0.016 61.370 61.300 0.142 0.000 1.417 42 I CB 0.415 38.535 38.000 0.200 0.000 1.396 42 I HN 0.104 nan 8.210 nan 0.000 0.571 43 R N 4.883 125.460 120.500 0.128 0.000 2.686 43 R HA 0.610 4.949 4.340 -0.000 0.000 0.286 43 R C -0.863 175.449 176.300 0.021 0.000 0.969 43 R CA -0.507 55.619 56.100 0.044 0.000 0.898 43 R CB 2.121 32.385 30.300 -0.061 0.000 1.183 43 R HN 0.478 nan 8.270 nan 0.000 0.456 44 F N -1.298 118.520 119.950 -0.220 0.000 2.561 44 F HA 0.720 5.247 4.527 -0.000 0.000 0.321 44 F C 0.330 175.952 175.800 -0.297 0.000 1.065 44 F CA -0.748 56.959 58.000 -0.488 0.000 0.934 44 F CB 2.398 40.818 39.000 -0.967 0.000 1.215 44 F HN 0.511 nan 8.300 nan 0.000 0.471 45 T N -0.935 113.493 114.554 -0.210 0.000 3.502 45 T HA 0.539 4.889 4.350 -0.000 0.000 0.310 45 T C 0.148 174.782 174.700 -0.110 0.000 0.902 45 T CA -0.002 61.963 62.100 -0.226 0.000 0.964 45 T CB -0.583 68.149 68.868 -0.226 0.000 1.200 45 T HN 2.116 nan 8.240 nan 0.000 0.599 46 A N 2.422 125.242 122.820 0.001 0.000 1.786 46 A HA 0.119 4.439 4.320 -0.000 0.000 0.237 46 A C 0.683 178.251 177.584 -0.026 0.000 1.309 46 A CA 1.058 53.119 52.037 0.039 0.000 0.713 46 A CB -1.685 17.348 19.000 0.055 0.000 1.194 46 A HN 1.280 nan 8.150 nan 0.000 0.252 77 H N 1.368 120.386 119.070 -0.087 0.000 2.473 77 H HA 0.672 5.228 4.556 -0.000 0.000 0.327 77 H C -0.836 174.384 175.328 -0.180 0.000 1.105 77 H CA -0.686 55.324 56.048 -0.063 0.000 1.280 77 H CB 0.478 30.147 29.762 -0.154 0.000 1.450 77 H HN 0.447 nan 8.280 nan 0.000 0.492 78 F N 1.497 121.523 119.950 0.126 0.000 2.427 78 F HA 0.368 4.895 4.527 -0.000 0.000 0.348 78 F C 0.286 176.113 175.800 0.045 0.000 1.125 78 F CA -0.705 57.380 58.000 0.141 0.000 0.989 78 F CB 1.665 40.789 39.000 0.208 0.000 1.165 78 F HN 0.465 nan 8.300 nan 0.000 0.442 79 T N 0.347 114.987 114.554 0.143 0.000 2.893 79 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 79 T C -0.758 173.982 174.700 0.068 0.000 1.028 79 T CA -0.994 61.139 62.100 0.054 0.000 0.995 79 T CB 1.602 70.455 68.868 -0.025 0.000 1.051 79 T HN 0.613 nan 8.240 nan 0.000 0.470 80 N N 1.847 120.577 118.700 0.050 0.000 2.415 80 N HA 0.114 4.854 4.740 -0.000 0.000 0.246 80 N C 0.713 176.241 175.510 0.030 0.000 1.078 80 N CA -0.560 52.515 53.050 0.042 0.000 0.942 80 N CB 0.509 39.014 38.487 0.030 0.000 1.140 80 N HN 0.578 nan 8.380 nan 0.000 0.501 81 E N 2.256 122.470 120.200 0.024 0.000 2.474 81 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 81 E C 0.881 177.489 176.600 0.013 0.000 1.039 81 E CA -0.109 56.298 56.400 0.012 0.000 0.881 81 E CB 0.937 30.636 29.700 -0.001 0.000 0.970 81 E HN 0.674 nan 8.360 nan 0.000 0.486 82 G N 1.376 110.187 108.800 0.018 0.000 3.039 82 G HA2 0.304 4.264 3.960 -0.000 0.000 0.159 82 G HA3 0.304 4.264 3.960 -0.000 0.000 0.159 82 G C -0.503 174.406 174.900 0.015 0.000 1.284 82 G CA -0.323 44.786 45.100 0.016 0.000 0.996 82 G HN -0.008 nan 8.290 nan 0.000 0.592 83 Q N -0.433 119.375 119.800 0.014 0.000 2.365 83 Q HA 0.603 4.943 4.340 -0.000 0.000 0.269 83 Q C 0.066 176.073 176.000 0.010 0.000 1.061 83 Q CA -0.299 55.511 55.803 0.012 0.000 0.816 83 Q CB 1.147 29.892 28.738 0.011 0.000 1.325 83 Q HN 2.145 nan 8.270 nan 0.000 0.446 84 G N 1.996 110.800 108.800 0.007 0.000 2.728 84 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.294 84 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.294 84 G C -1.168 173.723 174.900 -0.015 0.000 1.342 84 G CA -0.609 44.494 45.100 0.004 0.000 0.866 84 G HN 0.702 nan 8.290 nan 0.000 0.534 85 K N 1.125 121.510 120.400 -0.025 0.000 2.416 85 K HA 0.325 4.645 4.320 -0.000 0.000 0.283 85 K C 0.078 176.594 176.600 -0.141 0.000 1.037 85 K CA 0.146 56.371 56.287 -0.103 0.000 0.995 85 K CB 0.564 33.017 32.500 -0.078 0.000 0.938 85 K HN 0.423 nan 8.250 nan 0.000 0.475 86 Q N 2.201 121.860 119.800 -0.235 0.000 2.394 86 Q HA 0.362 4.702 4.340 -0.000 0.000 0.273 86 Q C -0.612 175.184 176.000 -0.340 0.000 1.089 86 Q CA -0.582 55.127 55.803 -0.158 0.000 0.812 86 Q CB 2.242 30.965 28.738 -0.025 0.000 1.353 86 Q HN 0.598 nan 8.270 nan 0.000 0.438 87 H N -0.034 119.056 119.070 0.033 0.000 2.572 87 H HA 0.634 5.190 4.556 -0.000 0.000 0.359 87 H C -0.651 174.636 175.328 -0.068 0.000 1.134 87 H CA -0.740 55.312 56.048 0.007 0.000 1.187 87 H CB 2.089 31.887 29.762 0.059 0.000 1.597 87 H HN 0.202 nan 8.280 nan 0.000 0.524 88 V N 1.340 121.173 119.914 -0.136 0.000 2.588 88 V HA 0.590 4.710 4.120 -0.000 0.000 0.304 88 V C 0.099 175.660 176.094 -0.888 0.000 1.042 88 V CA -0.924 61.058 62.300 -0.530 0.000 0.877 88 V CB 1.433 32.857 31.823 -0.666 0.000 0.996 88 V HN 0.926 nan 8.190 nan 0.000 0.425 89 A N 4.222 126.263 122.820 -1.297 0.000 2.325 89 A HA 0.980 5.300 4.320 -0.000 0.000 0.333 89 A C -1.177 175.611 177.584 -1.326 0.000 1.155 89 A CA -0.376 50.921 52.037 -1.233 0.000 0.814 89 A CB 0.883 19.012 19.000 -1.451 0.000 1.206 89 A HN 0.661 nan 8.150 nan 0.000 0.482 90 F N 0.330 119.978 119.950 -0.504 0.000 2.576 90 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 90 F C 0.423 176.019 175.800 -0.340 0.000 1.078 90 F CA -0.341 57.404 58.000 -0.425 0.000 0.921 90 F CB 2.591 41.327 39.000 -0.441 0.000 1.232 90 F HN 0.779 nan 8.300 nan 0.000 0.459 91 A N 1.145 123.899 122.820 -0.110 0.000 2.515 91 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 91 A C -0.960 176.480 177.584 -0.239 0.000 1.059 91 A CA -0.709 51.228 52.037 -0.167 0.000 0.698 91 A CB 1.080 19.990 19.000 -0.150 0.000 1.289 91 A HN 1.080 nan 8.150 nan 0.000 0.404 92 A N 1.506 124.073 122.820 -0.423 0.000 2.406 92 A HA 0.584 4.904 4.320 -0.000 0.000 0.243 92 A C -1.693 175.595 177.584 -0.493 0.000 1.082 92 A CA -0.835 50.802 52.037 -0.667 0.000 0.786 92 A CB -0.455 17.560 19.000 -1.641 0.000 1.029 92 A HN 0.545 nan 8.150 nan 0.000 0.495 93 P HA 0.179 nan 4.420 nan 0.000 0.255 93 P C -0.937 176.457 177.300 0.156 0.000 1.301 93 P CA 0.703 63.759 63.100 -0.073 0.000 0.817 93 P CB -0.464 31.204 31.700 -0.054 0.000 1.259 94 Y N -3.146 117.132 120.300 -0.037 0.000 2.597 94 Y HA 0.745 5.295 4.550 -0.000 0.000 0.340 94 Y C -2.980 173.019 175.900 0.166 0.000 1.097 94 Y CA -3.593 54.593 58.100 0.143 0.000 1.037 94 Y CB -0.100 38.562 38.460 0.336 0.000 1.305 94 Y HN -0.354 nan 8.280 nan 0.000 0.463 95 P HA 0.481 nan 4.420 nan 0.000 0.271 95 P C 0.106 177.556 177.300 0.249 0.000 1.216 95 P CA 0.705 63.927 63.100 0.205 0.000 0.776 95 P CB 1.347 33.147 31.700 0.167 0.000 0.881 96 G N 0.608 109.507 108.800 0.166 0.000 2.398 96 G HA2 0.284 4.244 3.960 -0.000 0.000 0.251 96 G HA3 0.284 4.244 3.960 -0.000 0.000 0.251 96 G C -1.453 173.410 174.900 -0.062 0.000 1.277 96 G CA -0.448 44.652 45.100 0.000 0.000 0.927 96 G HN 0.492 nan 8.290 nan 0.000 0.477 97 S N -1.452 114.102 115.700 -0.243 0.000 2.566 97 S HA 0.753 5.223 4.470 -0.000 0.000 0.298 97 S C -0.405 174.108 174.600 -0.144 0.000 1.083 97 S CA -0.471 57.658 58.200 -0.118 0.000 0.978 97 S CB 1.871 65.039 63.200 -0.054 0.000 1.073 97 S HN 0.916 nan 8.310 nan 0.000 0.491 98 V N 2.468 122.369 119.914 -0.022 0.000 2.435 98 V HA 0.565 4.685 4.120 -0.000 0.000 0.290 98 V C -0.452 175.632 176.094 -0.017 0.000 1.030 98 V CA -0.553 61.745 62.300 -0.003 0.000 0.881 98 V CB 1.654 33.489 31.823 0.020 0.000 0.983 98 V HN 0.604 nan 8.190 nan 0.000 0.445 99 V N 4.087 123.954 119.914 -0.079 0.000 2.487 99 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 99 V C 0.349 176.267 176.094 -0.294 0.000 1.028 99 V CA -0.550 61.662 62.300 -0.147 0.000 0.860 99 V CB 1.941 33.661 31.823 -0.172 0.000 0.991 99 V HN 1.025 nan 8.190 nan 0.000 0.427 100 A N 5.690 128.320 122.820 -0.317 0.000 2.362 100 A HA 0.667 4.987 4.320 -0.000 0.000 0.276 100 A C -0.553 176.717 177.584 -0.522 0.000 1.153 100 A CA -0.197 51.428 52.037 -0.686 0.000 0.813 100 A CB 0.559 19.169 19.000 -0.650 0.000 1.081 100 A HN 0.761 nan 8.150 nan 0.000 0.507 101 V N 4.115 123.663 119.914 -0.611 0.000 2.380 101 V HA 0.166 4.286 4.120 -0.000 0.000 0.286 101 V C -0.372 175.536 176.094 -0.310 0.000 1.015 101 V CA -0.797 61.269 62.300 -0.391 0.000 0.834 101 V CB 1.471 33.026 31.823 -0.446 0.000 1.009 101 V HN 0.948 nan 8.190 nan 0.000 0.428 102 D N 3.912 124.207 120.400 -0.174 0.000 2.382 102 D HA 0.078 4.718 4.640 -0.000 0.000 0.259 102 D C 0.876 177.132 176.300 -0.073 0.000 1.224 102 D CA -0.229 53.708 54.000 -0.105 0.000 0.894 102 D CB 1.564 42.345 40.800 -0.031 0.000 1.127 102 D HN 0.236 nan 8.370 nan 0.000 0.487 103 L N 3.952 125.127 121.223 -0.081 0.000 2.265 103 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 103 L C 1.764 178.618 176.870 -0.027 0.000 1.117 103 L CA 1.127 55.931 54.840 -0.061 0.000 0.782 103 L CB -0.688 41.328 42.059 -0.071 0.000 0.914 103 L HN 0.420 nan 8.230 nan 0.000 0.441 104 D N 0.170 120.560 120.400 -0.016 0.000 2.075 104 D HA -0.151 4.488 4.640 -0.000 0.000 0.196 104 D C 1.262 177.570 176.300 0.012 0.000 0.985 104 D CA 1.200 55.200 54.000 -0.001 0.000 0.834 104 D CB -0.160 40.642 40.800 0.004 0.000 0.987 104 D HN 0.274 nan 8.370 nan 0.000 0.452 105 D N -0.563 119.849 120.400 0.020 0.000 2.429 105 D HA -0.069 4.571 4.640 -0.000 0.000 0.230 105 D C 0.925 177.255 176.300 0.050 0.000 1.005 105 D CA 0.307 54.328 54.000 0.036 0.000 0.963 105 D CB 0.240 41.066 40.800 0.043 0.000 0.872 105 D HN 0.081 nan 8.370 nan 0.000 0.524 106 V N -1.628 118.310 119.914 0.040 0.000 3.382 106 V HA 0.308 4.428 4.120 -0.000 0.000 0.296 106 V C 1.510 177.629 176.094 0.040 0.000 1.529 106 V CA 0.292 62.626 62.300 0.056 0.000 1.048 106 V CB 0.722 32.578 31.823 0.055 0.000 0.878 106 V HN 0.239 nan 8.190 nan 0.000 0.442 107 G N 0.864 109.679 108.800 0.025 0.000 2.143 107 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.248 107 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.248 107 G C 1.076 175.974 174.900 -0.002 0.000 0.991 107 G CA 0.404 45.516 45.100 0.019 0.000 0.689 107 G HN 1.845 nan 8.290 nan 0.000 0.522 108 G N -1.385 107.403 108.800 -0.019 0.000 2.147 108 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.244 108 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.244 108 G C 0.044 174.896 174.900 -0.081 0.000 1.005 108 G CA 1.108 46.181 45.100 -0.045 0.000 0.713 108 G HN 1.522 nan 8.290 nan 0.000 0.515 109 R N -1.199 119.246 120.500 -0.091 0.000 2.535 109 R HA 0.713 5.053 4.340 -0.000 0.000 0.274 109 R C -1.884 174.301 176.300 -0.191 0.000 1.090 109 R CA -0.846 55.147 56.100 -0.178 0.000 0.930 109 R CB 1.257 31.462 30.300 -0.157 0.000 1.223 109 R HN 0.432 nan 8.270 nan 0.000 0.441 110 L N 4.268 125.295 121.223 -0.327 0.000 2.493 110 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 110 L C -1.708 174.863 176.870 -0.498 0.000 0.954 110 L CA -0.244 54.425 54.840 -0.285 0.000 0.844 110 L CB 1.742 43.691 42.059 -0.184 0.000 1.302 110 L HN 0.536 nan 8.230 nan 0.000 0.405 111 F N 4.012 123.722 119.950 -0.400 0.000 2.404 111 F HA 0.616 5.143 4.527 -0.000 0.000 0.345 111 F C 0.459 176.001 175.800 -0.431 0.000 1.110 111 F CA -0.256 57.435 58.000 -0.514 0.000 1.130 111 F CB 1.253 39.685 39.000 -0.947 0.000 1.129 111 F HN 0.651 nan 8.300 nan 0.000 0.500 112 C N 2.831 122.087 119.300 -0.073 0.000 2.880 112 C HA 0.560 5.020 4.460 -0.000 0.000 0.320 112 C C -0.497 174.537 174.990 0.075 0.000 1.176 112 C CA -1.027 58.000 59.018 0.015 0.000 1.390 112 C CB 0.962 28.704 27.740 0.004 0.000 1.846 112 C HN 0.944 nan 8.230 nan 0.000 0.478 113 Q N 2.220 122.121 119.800 0.168 0.000 2.432 113 Q HA 0.119 4.459 4.340 -0.000 0.000 0.264 113 Q C 1.249 177.318 176.000 0.116 0.000 1.035 113 Q CA 0.320 56.228 55.803 0.175 0.000 0.908 113 Q CB 0.808 29.731 28.738 0.309 0.000 1.280 113 Q HN 0.913 nan 8.270 nan 0.000 0.455 114 K N 2.217 122.654 120.400 0.062 0.000 2.025 114 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 114 K C 0.899 177.563 176.600 0.107 0.000 1.049 114 K CA 1.888 58.204 56.287 0.048 0.000 0.933 114 K CB 0.102 32.598 32.500 -0.007 0.000 0.714 114 K HN 0.676 nan 8.250 nan 0.000 0.438 115 D N 0.140 120.611 120.400 0.118 0.000 2.354 115 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 115 D C 1.424 177.864 176.300 0.234 0.000 0.970 115 D CA 0.825 54.908 54.000 0.139 0.000 0.905 115 D CB 0.076 40.951 40.800 0.125 0.000 0.903 115 D HN 0.139 nan 8.370 nan 0.000 0.508 116 S N -0.488 115.349 115.700 0.229 0.000 2.503 116 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 116 S C 0.533 175.223 174.600 0.149 0.000 0.999 116 S CA -0.531 57.809 58.200 0.234 0.000 0.914 116 S CB 0.182 63.505 63.200 0.204 0.000 0.782 116 S HN 0.244 nan 8.310 nan 0.000 0.520 117 F N 2.393 122.345 119.950 0.004 0.000 2.472 117 F HA 0.294 4.821 4.527 -0.000 0.000 0.364 117 F C 0.742 176.496 175.800 -0.076 0.000 1.090 117 F CA -0.269 57.700 58.000 -0.052 0.000 1.188 117 F CB 0.337 39.293 39.000 -0.073 0.000 1.105 117 F HN -0.035 nan 8.300 nan 0.000 0.536 118 L N 5.570 126.317 121.223 -0.793 0.000 2.276 118 L HA 0.198 4.538 4.340 -0.000 0.000 0.194 118 L C 0.117 176.416 176.870 -0.952 0.000 1.099 118 L CA 0.720 55.176 54.840 -0.640 0.000 0.800 118 L CB 0.504 42.315 42.059 -0.413 0.000 0.994 118 L HN 0.815 nan 8.230 nan 0.000 0.475 119 C N -1.958 116.650 119.300 -1.153 0.000 3.321 119 C HA 0.867 5.327 4.460 -0.000 0.000 0.329 119 C C -0.659 174.058 174.990 -0.454 0.000 1.394 119 C CA -0.563 57.931 59.018 -0.873 0.000 1.291 119 C CB 0.882 28.026 27.740 -0.993 0.000 1.606 119 C HN 0.468 nan 8.230 nan 0.000 0.463 120 A N 0.543 123.320 122.820 -0.071 0.000 2.594 120 A HA 0.941 5.261 4.320 -0.000 0.000 0.295 120 A C -0.263 177.380 177.584 0.098 0.000 1.071 120 A CA 0.149 52.263 52.037 0.129 0.000 0.685 120 A CB 0.866 20.069 19.000 0.338 0.000 1.285 120 A HN 2.713 nan 8.150 nan 0.000 0.405 121 A N 0.594 123.484 122.820 0.117 0.000 2.520 121 A HA 0.437 4.757 4.320 -0.000 0.000 0.245 121 A C -0.120 177.547 177.584 0.137 0.000 1.072 121 A CA 0.098 52.211 52.037 0.128 0.000 0.761 121 A CB -0.397 18.685 19.000 0.137 0.000 1.004 121 A HN 1.399 nan 8.150 nan 0.000 0.499 122 Y N 1.923 122.213 120.300 -0.018 0.000 2.721 122 Y HA 0.309 4.859 4.550 -0.000 0.000 0.329 122 Y C 1.438 177.431 175.900 0.154 0.000 1.211 122 Y CA 1.429 59.533 58.100 0.008 0.000 1.512 122 Y CB 0.282 38.663 38.460 -0.131 0.000 1.249 122 Y HN 1.314 nan 8.280 nan 0.000 0.549 123 G N 2.709 111.291 108.800 -0.364 0.000 2.316 123 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.203 123 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.203 123 G C 0.267 175.074 174.900 -0.155 0.000 0.999 123 G CA -0.137 44.812 45.100 -0.252 0.000 0.649 123 G HN 0.747 nan 8.290 nan 0.000 0.489 124 T N 2.907 117.403 114.554 -0.096 0.000 2.902 124 T HA 0.391 4.741 4.350 -0.000 0.000 0.301 124 T C 0.565 175.195 174.700 -0.116 0.000 1.012 124 T CA 0.245 62.297 62.100 -0.080 0.000 1.151 124 T CB 0.644 69.495 68.868 -0.029 0.000 0.946 124 T HN 0.321 nan 8.240 nan 0.000 0.542 125 R N 2.589 123.015 120.500 -0.122 0.000 2.205 125 R HA 0.354 4.694 4.340 -0.000 0.000 0.342 125 R C -0.882 175.321 176.300 -0.162 0.000 1.058 125 R CA -0.438 55.585 56.100 -0.129 0.000 0.904 125 R CB 0.692 30.924 30.300 -0.112 0.000 1.089 125 R HN 0.358 nan 8.270 nan 0.000 0.471 126 V N 3.060 122.864 119.914 -0.184 0.000 2.304 126 V HA 0.491 4.611 4.120 -0.000 0.000 0.269 126 V C 0.603 176.578 176.094 -0.198 0.000 1.036 126 V CA -0.586 61.560 62.300 -0.257 0.000 0.840 126 V CB 1.236 32.821 31.823 -0.397 0.000 1.036 126 V HN 0.923 nan 8.190 nan 0.000 0.466 127 G N 3.753 112.447 108.800 -0.176 0.000 2.642 127 G HA2 0.757 4.717 3.960 -0.000 0.000 0.293 127 G HA3 0.757 4.717 3.960 -0.000 0.000 0.293 127 G C -0.776 174.056 174.900 -0.113 0.000 1.341 127 G CA -0.974 44.050 45.100 -0.126 0.000 0.916 127 G HN 0.528 nan 8.290 nan 0.000 0.474 128 I N 0.555 121.077 120.570 -0.080 0.000 2.938 128 I HA 0.421 4.591 4.170 -0.000 0.000 0.285 128 I C 0.960 177.071 176.117 -0.010 0.000 1.182 128 I CA 0.147 61.414 61.300 -0.056 0.000 1.388 128 I CB 1.108 39.079 38.000 -0.049 0.000 1.390 128 I HN 0.622 nan 8.210 nan 0.000 0.600 145 I N 7.027 127.287 120.570 -0.516 0.000 2.439 145 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 145 I C -1.149 174.607 176.117 -0.602 0.000 1.021 145 I CA -0.959 60.025 61.300 -0.527 0.000 1.091 145 I CB 1.694 39.569 38.000 -0.209 0.000 1.242 145 I HN 0.512 nan 8.210 nan 0.000 0.439 146 L N 7.701 128.516 121.223 -0.680 0.000 2.305 146 L HA 0.388 4.728 4.340 -0.000 0.000 0.281 146 L C -0.071 176.736 176.870 -0.105 0.000 1.085 146 L CA 0.432 55.082 54.840 -0.316 0.000 0.813 146 L CB 0.867 42.832 42.059 -0.157 0.000 1.157 146 L HN 0.693 nan 8.230 nan 0.000 0.436 147 Q N 4.143 123.909 119.800 -0.056 0.000 2.433 147 Q HA 0.625 4.965 4.340 -0.000 0.000 0.279 147 Q C -1.632 174.304 176.000 -0.106 0.000 1.105 147 Q CA -1.066 54.694 55.803 -0.073 0.000 0.815 147 Q CB 2.151 30.812 28.738 -0.128 0.000 1.403 147 Q HN 0.606 nan 8.270 nan 0.000 0.435 148 K N 1.655 121.943 120.400 -0.186 0.000 2.259 148 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 148 K C -1.026 175.380 176.600 -0.322 0.000 0.936 148 K CA -0.889 55.172 56.287 -0.378 0.000 0.810 148 K CB 1.570 33.805 32.500 -0.442 0.000 1.143 148 K HN 0.602 nan 8.250 nan 0.000 0.427 149 L N 2.979 123.993 121.223 -0.349 0.000 2.366 149 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 149 L C -0.547 176.191 176.870 -0.220 0.000 1.010 149 L CA -0.682 54.011 54.840 -0.245 0.000 0.879 149 L CB 1.237 43.191 42.059 -0.176 0.000 1.228 149 L HN 0.627 nan 8.230 nan 0.000 0.439 150 E N 2.725 122.813 120.200 -0.187 0.000 2.174 150 E HA 0.733 5.083 4.350 -0.000 0.000 0.282 150 E C 0.183 176.716 176.600 -0.111 0.000 0.992 150 E CA -0.188 56.123 56.400 -0.148 0.000 0.803 150 E CB 2.818 32.438 29.700 -0.133 0.000 1.090 150 E HN 0.779 nan 8.360 nan 0.000 0.396 151 G N 2.360 111.106 108.800 -0.090 0.000 2.344 151 G HA2 0.059 4.019 3.960 -0.000 0.000 0.282 151 G HA3 0.059 4.019 3.960 -0.000 0.000 0.282 151 G C -1.104 173.765 174.900 -0.051 0.000 1.281 151 G CA -0.215 44.844 45.100 -0.068 0.000 0.877 151 G HN 0.501 nan 8.290 nan 0.000 0.494 152 D N -1.285 119.093 120.400 -0.036 0.000 2.539 152 D HA 0.440 5.080 4.640 -0.000 0.000 0.232 152 D C 1.002 177.295 176.300 -0.012 0.000 1.256 152 D CA 0.818 54.804 54.000 -0.023 0.000 0.810 152 D CB 0.690 41.481 40.800 -0.015 0.000 1.090 152 D HN 0.758 nan 8.370 nan 0.000 0.519 153 G N 0.040 108.833 108.800 -0.011 0.000 2.568 153 G HA2 0.597 4.557 3.960 -0.000 0.000 0.293 153 G HA3 0.597 4.557 3.960 -0.000 0.000 0.293 153 G C -0.643 174.235 174.900 -0.036 0.000 1.347 153 G CA -0.999 44.106 45.100 0.008 0.000 1.039 153 G HN 0.154 nan 8.290 nan 0.000 0.523 154 L N 0.390 121.594 121.223 -0.031 0.000 2.331 154 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 154 L C 0.500 177.234 176.870 -0.226 0.000 1.106 154 L CA -0.578 54.152 54.840 -0.183 0.000 0.824 154 L CB 1.304 43.272 42.059 -0.152 0.000 1.142 154 L HN 0.369 nan 8.230 nan 0.000 0.443 155 V N 0.004 119.676 119.914 -0.404 0.000 2.881 155 V HA 0.623 4.743 4.120 -0.000 0.000 0.316 155 V C -0.830 174.801 176.094 -0.772 0.000 1.070 155 V CA -0.760 61.336 62.300 -0.341 0.000 0.976 155 V CB 1.952 33.695 31.823 -0.135 0.000 1.038 155 V HN 0.425 nan 8.190 nan 0.000 0.446 156 F N 2.152 121.848 119.950 -0.424 0.000 2.507 156 F HA 0.759 5.286 4.527 -0.000 0.000 0.328 156 F C 0.032 175.548 175.800 -0.474 0.000 1.136 156 F CA -0.743 56.987 58.000 -0.450 0.000 0.930 156 F CB 2.157 40.884 39.000 -0.454 0.000 1.166 156 F HN 0.675 nan 8.300 nan 0.000 0.436 157 V N -0.264 119.506 119.914 -0.239 0.000 2.815 157 V HA 0.677 4.797 4.120 -0.000 0.000 0.314 157 V C -1.264 174.778 176.094 -0.087 0.000 1.064 157 V CA -0.780 61.410 62.300 -0.183 0.000 0.952 157 V CB 1.839 33.533 31.823 -0.216 0.000 1.020 157 V HN 0.869 nan 8.190 nan 0.000 0.439 158 H N 2.347 121.343 119.070 -0.124 0.000 2.469 158 H HA 0.823 5.379 4.556 -0.000 0.000 0.342 158 H C -0.268 175.056 175.328 -0.008 0.000 1.115 158 H CA 0.149 56.133 56.048 -0.108 0.000 1.204 158 H CB 1.729 31.369 29.762 -0.204 0.000 1.492 158 H HN 1.241 nan 8.280 nan 0.000 0.499 159 A N 3.963 126.455 122.820 -0.547 0.000 2.271 159 A HA 0.536 4.856 4.320 -0.000 0.000 0.317 159 A C 0.493 177.831 177.584 -0.409 0.000 1.245 159 A CA -0.299 51.565 52.037 -0.289 0.000 0.857 159 A CB 0.281 19.235 19.000 -0.076 0.000 1.175 159 A HN 0.983 nan 8.150 nan 0.000 0.512 160 G N 1.488 110.333 108.800 0.074 0.000 2.340 160 G HA2 0.527 4.487 3.960 -0.000 0.000 0.245 160 G HA3 0.527 4.487 3.960 -0.000 0.000 0.245 160 G C 1.029 176.022 174.900 0.155 0.000 1.294 160 G CA 0.771 46.074 45.100 0.338 0.000 0.896 160 G HN 2.205 nan 8.290 nan 0.000 0.522 161 G N 2.181 111.065 108.800 0.140 0.000 2.543 161 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.286 161 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.286 161 G C 0.538 175.466 174.900 0.047 0.000 1.153 161 G CA 0.485 45.640 45.100 0.091 0.000 0.968 161 G HN 1.364 nan 8.290 nan 0.000 0.544 162 T N 2.732 117.313 114.554 0.045 0.000 2.832 162 T HA 0.497 4.847 4.350 -0.000 0.000 0.296 162 T C 0.530 175.252 174.700 0.037 0.000 0.968 162 T CA -0.310 61.811 62.100 0.035 0.000 1.107 162 T CB 1.485 70.374 68.868 0.033 0.000 0.916 162 T HN 0.681 nan 8.240 nan 0.000 0.517 163 L N 5.109 126.352 121.223 0.034 0.000 2.369 163 L HA 0.420 4.760 4.340 -0.000 0.000 0.279 163 L C -0.977 175.936 176.870 0.072 0.000 1.108 163 L CA -0.181 54.697 54.840 0.063 0.000 0.852 163 L CB -0.091 42.011 42.059 0.071 0.000 1.169 163 L HN 0.657 nan 8.230 nan 0.000 0.452 164 I N 6.204 126.823 120.570 0.080 0.000 2.382 164 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 164 I C 0.028 176.163 176.117 0.030 0.000 1.002 164 I CA -0.337 60.990 61.300 0.045 0.000 1.135 164 I CB 1.488 39.504 38.000 0.027 0.000 1.288 164 I HN 0.512 nan 8.210 nan 0.000 0.448 165 R N 6.495 126.974 120.500 -0.035 0.000 2.393 165 R HA 0.602 4.942 4.340 -0.000 0.000 0.310 165 R C -1.053 175.126 176.300 -0.202 0.000 0.968 165 R CA -0.707 55.276 56.100 -0.194 0.000 0.867 165 R CB 1.254 31.361 30.300 -0.322 0.000 1.124 165 R HN 0.546 nan 8.270 nan 0.000 0.450 166 R N 2.953 123.309 120.500 -0.240 0.000 2.686 166 R HA 0.270 4.610 4.340 -0.000 0.000 0.283 166 R C -0.999 175.181 176.300 -0.200 0.000 0.978 166 R CA -1.072 54.923 56.100 -0.174 0.000 0.897 166 R CB 2.097 32.333 30.300 -0.107 0.000 1.192 166 R HN 0.568 nan 8.270 nan 0.000 0.457 167 Q N 1.753 121.465 119.800 -0.146 0.000 2.340 167 Q HA 0.434 4.774 4.340 -0.000 0.000 0.259 167 Q C -0.370 175.588 176.000 -0.069 0.000 0.964 167 Q CA -0.192 55.544 55.803 -0.110 0.000 0.900 167 Q CB 1.548 30.230 28.738 -0.092 0.000 1.228 167 Q HN 0.342 nan 8.270 nan 0.000 0.449 168 L N 3.077 124.268 121.223 -0.053 0.000 2.367 168 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 168 L C -0.137 176.719 176.870 -0.023 0.000 1.129 168 L CA -0.389 54.429 54.840 -0.037 0.000 0.839 168 L CB 0.469 42.508 42.059 -0.033 0.000 1.133 168 L HN 0.625 nan 8.230 nan 0.000 0.453 169 N N 3.584 122.271 118.700 -0.022 0.000 3.012 169 N HA 0.239 4.979 4.740 -0.000 0.000 0.270 169 N C 0.924 176.426 175.510 -0.013 0.000 1.469 169 N CA 0.287 53.328 53.050 -0.014 0.000 0.928 169 N CB 1.430 39.908 38.487 -0.015 0.000 1.219 169 N HN 0.898 nan 8.380 nan 0.000 0.492 170 G N 0.892 109.686 108.800 -0.011 0.000 2.480 170 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.246 170 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.246 170 G C 0.256 175.145 174.900 -0.018 0.000 1.073 170 G CA 0.860 45.953 45.100 -0.012 0.000 0.643 170 G HN 0.670 nan 8.290 nan 0.000 0.525 171 E N 1.098 121.285 120.200 -0.020 0.000 2.409 171 E HA 0.426 4.776 4.350 -0.000 0.000 0.257 171 E C -0.462 176.120 176.600 -0.030 0.000 1.150 171 E CA 0.553 56.939 56.400 -0.024 0.000 0.942 171 E CB 0.547 30.233 29.700 -0.024 0.000 0.979 171 E HN 0.118 nan 8.360 nan 0.000 0.447 172 T N 1.377 115.912 114.554 -0.032 0.000 2.929 172 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 172 T C -0.946 173.729 174.700 -0.041 0.000 1.014 172 T CA -0.659 61.418 62.100 -0.037 0.000 1.051 172 T CB 0.646 69.494 68.868 -0.034 0.000 1.028 172 T HN 0.443 nan 8.240 nan 0.000 0.485 173 L N 2.845 124.038 121.223 -0.049 0.000 2.614 173 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 173 L C -1.049 175.786 176.870 -0.060 0.000 0.940 173 L CA -0.419 54.391 54.840 -0.052 0.000 0.903 173 L CB 1.552 43.577 42.059 -0.056 0.000 1.306 173 L HN 0.517 nan 8.230 nan 0.000 0.410 174 R N 3.044 123.512 120.500 -0.052 0.000 2.540 174 R HA 0.926 5.266 4.340 -0.000 0.000 0.287 174 R C -1.119 175.146 176.300 -0.058 0.000 0.980 174 R CA -0.647 55.418 56.100 -0.057 0.000 0.966 174 R CB 2.130 32.401 30.300 -0.047 0.000 1.106 174 R HN 0.557 nan 8.270 nan 0.000 0.480 175 V N -1.786 118.085 119.914 -0.072 0.000 2.971 175 V HA 0.318 4.438 4.120 -0.000 0.000 0.309 175 V C -0.593 175.452 176.094 -0.081 0.000 1.130 175 V CA -1.196 61.062 62.300 -0.070 0.000 0.964 175 V CB 2.058 33.834 31.823 -0.078 0.000 1.029 175 V HN 0.733 nan 8.190 nan 0.000 0.427 176 D N 2.832 123.193 120.400 -0.063 0.000 2.450 176 D HA 0.010 4.650 4.640 -0.000 0.000 0.247 176 D C 1.520 177.756 176.300 -0.106 0.000 1.162 176 D CA 0.992 54.952 54.000 -0.068 0.000 0.879 176 D CB 2.096 42.872 40.800 -0.040 0.000 1.163 176 D HN 1.080 nan 8.370 nan 0.000 0.472 177 T N 1.222 115.682 114.554 -0.156 0.000 2.720 177 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 177 T C 1.976 176.525 174.700 -0.252 0.000 1.037 177 T CA 1.506 63.418 62.100 -0.312 0.000 1.144 177 T CB -0.541 68.040 68.868 -0.478 0.000 0.864 177 T HN 0.454 nan 8.240 nan 0.000 0.444 178 G N 0.002 108.743 108.800 -0.099 0.000 2.532 178 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 178 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 178 G C 1.684 176.603 174.900 0.032 0.000 1.102 178 G CA 1.033 46.137 45.100 0.006 0.000 0.742 178 G HN 0.665 nan 8.290 nan 0.000 0.577 179 C N -0.189 119.110 119.300 -0.002 0.000 2.618 179 C HA 0.387 4.847 4.460 -0.000 0.000 0.264 179 C C 1.222 176.248 174.990 0.061 0.000 1.334 179 C CA -1.018 58.020 59.018 0.033 0.000 1.731 179 C CB -1.110 26.638 27.740 0.014 0.000 1.852 179 C HN 0.324 nan 8.230 nan 0.000 0.566 180 L N 1.239 122.485 121.223 0.038 0.000 2.369 180 L HA 0.122 4.462 4.340 -0.000 0.000 0.279 180 L C 0.924 177.921 176.870 0.212 0.000 1.108 180 L CA 0.039 54.942 54.840 0.105 0.000 0.852 180 L CB 0.983 43.056 42.059 0.023 0.000 1.169 180 L HN 0.096 nan 8.230 nan 0.000 0.452 181 V N 4.776 124.839 119.914 0.248 0.000 2.403 181 V HA 0.288 4.408 4.120 -0.000 0.000 0.239 181 V C 0.680 176.919 176.094 0.242 0.000 1.041 181 V CA 1.114 63.559 62.300 0.240 0.000 1.051 181 V CB 0.301 32.252 31.823 0.212 0.000 0.704 181 V HN 0.840 nan 8.190 nan 0.000 0.472 182 A N -0.144 122.879 122.820 0.339 0.000 2.610 182 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 182 A C -1.642 176.325 177.584 0.639 0.000 1.086 182 A CA -0.448 51.756 52.037 0.279 0.000 0.677 182 A CB 1.552 20.522 19.000 -0.050 0.000 1.278 182 A HN 0.536 nan 8.150 nan 0.000 0.414 183 F N -1.298 118.891 119.950 0.398 0.000 2.665 183 F HA 0.702 5.229 4.527 -0.000 0.000 0.308 183 F C 0.062 176.086 175.800 0.372 0.000 1.112 183 F CA -0.329 57.896 58.000 0.375 0.000 0.972 183 F CB 0.916 40.034 39.000 0.196 0.000 1.295 183 F HN 0.737 nan 8.300 nan 0.000 0.440 184 T N -0.942 113.886 114.554 0.456 0.000 2.899 184 T HA 0.203 4.553 4.350 -0.000 0.000 0.295 184 T C -0.166 174.767 174.700 0.389 0.000 1.033 184 T CA -0.578 61.721 62.100 0.333 0.000 1.084 184 T CB 0.798 69.822 68.868 0.259 0.000 0.979 184 T HN 0.677 nan 8.240 nan 0.000 0.532 185 D N 1.074 121.673 120.400 0.332 0.000 2.601 185 D HA 0.273 4.913 4.640 -0.000 0.000 0.229 185 D C 1.432 177.887 176.300 0.258 0.000 1.140 185 D CA 2.083 56.287 54.000 0.340 0.000 0.862 185 D CB 0.054 40.995 40.800 0.235 0.000 1.192 185 D HN 1.167 nan 8.370 nan 0.000 0.480 186 G N 2.140 111.082 108.800 0.236 0.000 2.203 186 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.231 186 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.231 186 G C 0.085 175.071 174.900 0.143 0.000 1.058 186 G CA -0.165 45.027 45.100 0.154 0.000 0.781 186 G HN 0.478 nan 8.290 nan 0.000 0.496 187 I N 0.734 121.419 120.570 0.190 0.000 2.499 187 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 187 I C -0.636 175.539 176.117 0.097 0.000 1.048 187 I CA -0.909 60.456 61.300 0.108 0.000 1.062 187 I CB 1.698 39.748 38.000 0.083 0.000 1.238 187 I HN -0.001 nan 8.210 nan 0.000 0.426 188 D N 5.873 126.277 120.400 0.006 0.000 2.253 188 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 188 D C -1.265 175.006 176.300 -0.048 0.000 1.049 188 D CA 0.094 54.053 54.000 -0.069 0.000 0.929 188 D CB 2.078 42.819 40.800 -0.098 0.000 1.176 188 D HN 0.390 nan 8.370 nan 0.000 0.437 189 Y N -1.587 118.624 120.300 -0.149 0.000 2.544 189 Y HA 0.450 5.000 4.550 -0.000 0.000 0.342 189 Y C -1.530 174.320 175.900 -0.084 0.000 1.062 189 Y CA -1.172 56.828 58.100 -0.166 0.000 1.023 189 Y CB 1.669 39.975 38.460 -0.257 0.000 1.308 189 Y HN 0.107 nan 8.280 nan 0.000 0.457 190 D N 1.453 121.888 120.400 0.059 0.000 2.934 190 D HA 0.477 5.117 4.640 -0.000 0.000 0.230 190 D C -1.463 174.868 176.300 0.052 0.000 1.204 190 D CA -0.587 53.438 54.000 0.040 0.000 0.873 190 D CB 2.594 43.382 40.800 -0.021 0.000 1.645 190 D HN 0.497 nan 8.370 nan 0.000 0.502 191 V N 1.255 121.217 119.914 0.080 0.000 2.459 191 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 191 V C 0.011 176.128 176.094 0.039 0.000 1.029 191 V CA -0.418 61.911 62.300 0.048 0.000 0.874 191 V CB 1.401 33.281 31.823 0.095 0.000 0.985 191 V HN 0.515 nan 8.190 nan 0.000 0.438 192 Q N 1.676 121.485 119.800 0.014 0.000 2.630 192 Q HA 0.440 4.780 4.340 -0.000 0.000 0.295 192 Q C -1.067 174.935 176.000 0.004 0.000 0.944 192 Q CA -0.982 54.829 55.803 0.013 0.000 0.766 192 Q CB 2.867 31.609 28.738 0.008 0.000 1.471 192 Q HN 0.714 nan 8.270 nan 0.000 0.416 193 L N 1.153 122.380 121.223 0.006 0.000 2.529 193 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 193 L C -0.291 176.576 176.870 -0.005 0.000 1.241 193 L CA 0.630 55.470 54.840 0.001 0.000 0.857 193 L CB 0.411 42.472 42.059 0.004 0.000 1.113 193 L HN 0.730 nan 8.230 nan 0.000 0.504 208 L N 3.504 124.718 121.223 -0.015 0.000 2.380 208 L HA 0.417 4.757 4.340 -0.000 0.000 0.273 208 L C -0.627 176.214 176.870 -0.050 0.000 1.138 208 L CA -0.341 54.485 54.840 -0.024 0.000 0.832 208 L CB 1.290 43.339 42.059 -0.018 0.000 1.124 208 L HN 0.369 nan 8.230 nan 0.000 0.454 209 L N 2.594 123.788 121.223 -0.049 0.000 2.362 209 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 209 L C -0.242 176.582 176.870 -0.076 0.000 0.998 209 L CA 0.137 54.940 54.840 -0.062 0.000 0.820 209 L CB 2.120 44.153 42.059 -0.043 0.000 1.270 209 L HN 0.435 nan 8.230 nan 0.000 0.415 210 T N 2.720 117.209 114.554 -0.108 0.000 2.770 210 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 210 T C -0.324 174.322 174.700 -0.090 0.000 0.988 210 T CA -0.314 61.717 62.100 -0.115 0.000 0.957 210 T CB 0.838 69.581 68.868 -0.209 0.000 0.930 210 T HN 0.599 nan 8.240 nan 0.000 0.443 211 T N 4.800 119.317 114.554 -0.061 0.000 2.799 211 T HA 0.612 4.962 4.350 -0.000 0.000 0.286 211 T C -0.354 174.305 174.700 -0.068 0.000 0.973 211 T CA -0.521 61.543 62.100 -0.060 0.000 1.035 211 T CB 0.360 69.202 68.868 -0.044 0.000 0.932 211 T HN 0.320 nan 8.240 nan 0.000 0.469 212 L N 4.160 125.330 121.223 -0.087 0.000 2.409 212 L HA 0.682 5.022 4.340 -0.000 0.000 0.272 212 L C -0.727 176.094 176.870 -0.083 0.000 0.980 212 L CA -1.088 53.685 54.840 -0.113 0.000 0.826 212 L CB 1.582 43.534 42.059 -0.179 0.000 1.268 212 L HN 0.578 nan 8.230 nan 0.000 0.407 213 K N 1.446 121.804 120.400 -0.069 0.000 2.542 213 K HA 0.988 5.308 4.320 -0.000 0.000 0.259 213 K C -0.439 176.141 176.600 -0.033 0.000 0.932 213 K CA -0.543 55.716 56.287 -0.048 0.000 0.820 213 K CB 2.192 34.667 32.500 -0.042 0.000 1.345 213 K HN 0.691 nan 8.250 nan 0.000 0.432 214 G N 0.036 108.824 108.800 -0.020 0.000 2.332 214 G HA2 0.334 4.294 3.960 -0.000 0.000 0.265 214 G HA3 0.334 4.294 3.960 -0.000 0.000 0.265 214 G C -1.479 173.424 174.900 0.005 0.000 1.329 214 G CA -0.561 44.540 45.100 0.000 0.000 0.949 214 G HN 0.711 nan 8.290 nan 0.000 0.476 215 S N -0.940 114.775 115.700 0.024 0.000 2.595 215 S HA 0.982 5.452 4.470 -0.000 0.000 0.281 215 S C 0.475 175.101 174.600 0.044 0.000 1.117 215 S CA 0.870 59.084 58.200 0.022 0.000 0.873 215 S CB 1.421 64.632 63.200 0.019 0.000 1.108 215 S HN 2.671 nan 8.310 nan 0.000 0.477 216 G N 0.931 109.748 108.800 0.029 0.000 2.378 216 G HA2 0.015 3.975 3.960 -0.000 0.000 0.198 216 G HA3 0.015 3.975 3.960 -0.000 0.000 0.198 216 G C -0.991 173.913 174.900 0.007 0.000 1.223 216 G CA -0.461 44.664 45.100 0.042 0.000 1.088 216 G HN 0.864 nan 8.290 nan 0.000 0.530 217 T N 0.056 114.625 114.554 0.025 0.000 2.829 217 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 217 T C -0.455 174.197 174.700 -0.080 0.000 0.999 217 T CA -0.357 61.671 62.100 -0.120 0.000 0.983 217 T CB 2.037 70.762 68.868 -0.238 0.000 0.968 217 T HN 1.021 nan 8.240 nan 0.000 0.446 218 V N 3.140 122.919 119.914 -0.225 0.000 2.487 218 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 218 V C -1.367 174.604 176.094 -0.205 0.000 1.028 218 V CA -0.981 61.285 62.300 -0.056 0.000 0.860 218 V CB 1.539 33.348 31.823 -0.023 0.000 0.991 218 V HN 0.885 nan 8.190 nan 0.000 0.427 219 W N 5.889 127.261 121.300 0.121 0.000 2.376 219 W HA 0.780 5.440 4.660 -0.000 0.000 0.312 219 W C -0.505 176.061 176.519 0.077 0.000 1.060 219 W CA -0.509 56.884 57.345 0.079 0.000 1.221 219 W CB 0.797 30.298 29.460 0.068 0.000 1.281 219 W HN 0.278 nan 8.180 nan 0.000 0.456 220 L N 3.253 124.604 121.223 0.214 0.000 2.319 220 L HA 0.625 4.965 4.340 -0.000 0.000 0.267 220 L C -0.016 176.930 176.870 0.127 0.000 1.011 220 L CA -1.359 53.567 54.840 0.142 0.000 0.818 220 L CB 1.846 43.948 42.059 0.071 0.000 1.316 220 L HN 0.443 nan 8.230 nan 0.000 0.432 221 Q N -0.643 119.221 119.800 0.107 0.000 2.375 221 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 221 Q C -0.126 175.919 176.000 0.075 0.000 1.074 221 Q CA -0.679 55.180 55.803 0.093 0.000 0.808 221 Q CB 2.028 30.840 28.738 0.123 0.000 1.327 221 Q HN 0.651 nan 8.270 nan 0.000 0.441 222 S N 2.250 117.989 115.700 0.065 0.000 2.496 222 S HA 0.034 4.504 4.470 -0.000 0.000 0.224 222 S C 0.515 175.149 174.600 0.057 0.000 0.996 222 S CA 0.140 58.370 58.200 0.051 0.000 0.927 222 S CB 0.075 63.299 63.200 0.042 0.000 0.774 222 S HN 0.582 nan 8.310 nan 0.000 0.524 223 L N 2.272 123.546 121.223 0.086 0.000 2.481 223 L HA 0.594 4.933 4.340 -0.000 0.000 0.255 223 L C -3.139 173.799 176.870 0.114 0.000 1.192 223 L CA -2.265 52.629 54.840 0.090 0.000 0.924 223 L CB 1.364 43.486 42.059 0.105 0.000 1.179 223 L HN -0.161 nan 8.230 nan 0.000 0.491 224 P HA 0.074 nan 4.420 nan 0.000 0.268 224 P C 0.734 177.980 177.300 -0.090 0.000 1.205 224 P CA -0.037 63.084 63.100 0.036 0.000 0.771 224 P CB 0.415 32.137 31.700 0.037 0.000 0.858 225 F N 3.041 122.678 119.950 -0.523 0.000 2.154 225 F HA -0.294 4.233 4.527 -0.000 0.000 0.301 225 F C 1.972 177.620 175.800 -0.253 0.000 1.087 225 F CA 2.536 60.152 58.000 -0.640 0.000 1.274 225 F CB -0.668 37.738 39.000 -0.990 0.000 1.009 225 F HN 0.284 nan 8.300 nan 0.000 0.485 226 S N -0.028 115.589 115.700 -0.137 0.000 2.402 226 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 226 S C 2.131 176.625 174.600 -0.176 0.000 1.021 226 S CA 1.000 59.109 58.200 -0.152 0.000 0.974 226 S CB -0.633 62.575 63.200 0.012 0.000 0.800 226 S HN 0.520 nan 8.310 nan 0.000 0.484 227 R N 0.771 121.193 120.500 -0.130 0.000 2.062 227 R HA 0.150 4.490 4.340 -0.000 0.000 0.229 227 R C 2.412 178.638 176.300 -0.122 0.000 1.128 227 R CA 0.904 56.948 56.100 -0.092 0.000 0.960 227 R CB -0.415 29.858 30.300 -0.045 0.000 0.855 227 R HN 0.405 nan 8.270 nan 0.000 0.432 228 L N 0.516 121.638 121.223 -0.167 0.000 1.971 228 L HA -0.218 4.121 4.340 -0.000 0.000 0.215 228 L C 2.377 179.111 176.870 -0.226 0.000 1.072 228 L CA 2.058 56.798 54.840 -0.167 0.000 0.758 228 L CB -0.689 41.268 42.059 -0.170 0.000 0.889 228 L HN 0.336 nan 8.230 nan 0.000 0.433 229 A N -0.292 122.258 122.820 -0.449 0.000 1.883 229 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 229 A C 2.278 179.765 177.584 -0.162 0.000 1.186 229 A CA 1.852 53.642 52.037 -0.411 0.000 0.624 229 A CB -1.367 17.194 19.000 -0.731 0.000 0.822 229 A HN 0.578 nan 8.150 nan 0.000 0.444 230 G N -1.043 107.672 108.800 -0.142 0.000 2.418 230 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 230 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 230 G C 1.695 176.617 174.900 0.037 0.000 1.158 230 G CA 0.698 45.778 45.100 -0.032 0.000 0.771 230 G HN 0.393 nan 8.290 nan 0.000 0.545 231 R N -0.002 120.494 120.500 -0.006 0.000 2.115 231 R HA 0.120 4.460 4.340 -0.000 0.000 0.226 231 R C 2.492 178.807 176.300 0.025 0.000 1.100 231 R CA 0.185 56.292 56.100 0.013 0.000 0.980 231 R CB -0.558 29.737 30.300 -0.008 0.000 0.875 231 R HN 0.310 nan 8.270 nan 0.000 0.445 232 I N 0.197 120.775 120.570 0.013 0.000 2.163 232 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 232 I C 2.250 178.403 176.117 0.061 0.000 1.085 232 I CA 1.280 62.595 61.300 0.026 0.000 1.347 232 I CB -1.085 36.923 38.000 0.013 0.000 1.044 232 I HN 0.089 nan 8.210 nan 0.000 0.408 233 Y N 2.475 122.762 120.300 -0.021 0.000 2.053 233 Y HA -0.324 4.226 4.550 -0.000 0.000 0.277 233 Y C 2.406 178.331 175.900 0.041 0.000 1.159 233 Y CA 2.132 60.236 58.100 0.006 0.000 1.125 233 Y CB -0.424 38.034 38.460 -0.003 0.000 0.969 233 Y HN 0.264 nan 8.280 nan 0.000 0.492 234 D N 0.063 120.528 120.400 0.109 0.000 2.158 234 D HA -0.243 4.397 4.640 -0.000 0.000 0.197 234 D C 2.220 178.520 176.300 0.001 0.000 0.995 234 D CA 1.558 55.585 54.000 0.045 0.000 0.846 234 D CB -0.725 40.110 40.800 0.059 0.000 0.941 234 D HN 0.509 nan 8.370 nan 0.000 0.456 235 A N 0.521 123.338 122.820 -0.005 0.000 2.019 235 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 235 A C 2.110 179.691 177.584 -0.006 0.000 1.164 235 A CA 1.955 53.992 52.037 0.000 0.000 0.644 235 A CB -0.698 18.303 19.000 0.001 0.000 0.805 235 A HN 0.367 nan 8.150 nan 0.000 0.449 236 T N -3.906 110.606 114.554 -0.069 0.000 3.219 236 T HA 0.110 4.460 4.350 -0.000 0.000 0.249 236 T C 1.192 175.824 174.700 -0.113 0.000 1.099 236 T CA 0.411 62.452 62.100 -0.100 0.000 0.988 236 T CB -0.642 68.136 68.868 -0.150 0.000 0.999 236 T HN 0.312 nan 8.240 nan 0.000 0.550 237 F N 2.637 122.475 119.950 -0.187 0.000 2.069 237 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 237 F C 2.556 178.291 175.800 -0.107 0.000 1.113 237 F CA 1.584 59.484 58.000 -0.166 0.000 1.214 237 F CB -0.183 38.747 39.000 -0.115 0.000 0.978 237 F HN 0.093 nan 8.300 nan 0.000 0.474 238 R N 0.559 121.084 120.500 0.041 0.000 2.080 238 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 238 R C 2.327 178.527 176.300 -0.166 0.000 1.137 238 R CA 1.710 57.783 56.100 -0.046 0.000 0.943 238 R CB -0.906 29.431 30.300 0.061 0.000 0.846 238 R HN 0.409 nan 8.270 nan 0.000 0.431 239 A N 1.772 124.520 122.820 -0.121 0.000 1.933 239 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 239 A C 2.165 179.660 177.584 -0.149 0.000 1.175 239 A CA 1.662 53.634 52.037 -0.109 0.000 0.628 239 A CB -0.489 18.468 19.000 -0.073 0.000 0.814 239 A HN 0.632 nan 8.150 nan 0.000 0.444 240 R N -0.901 119.469 120.500 -0.217 0.000 2.161 240 R HA 0.118 4.458 4.340 -0.000 0.000 0.213 240 R C 1.339 177.477 176.300 -0.270 0.000 1.055 240 R CA 1.011 56.982 56.100 -0.215 0.000 0.996 240 R CB -0.334 29.834 30.300 -0.220 0.000 0.901 240 R HN 0.373 nan 8.270 nan 0.000 0.456 241 E N 1.452 121.388 120.200 -0.440 0.000 2.461 241 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 241 E C -0.784 175.671 176.600 -0.241 0.000 1.129 241 E CA 0.120 56.250 56.400 -0.451 0.000 0.902 241 E CB 0.016 29.207 29.700 -0.850 0.000 0.963 241 E HN 0.243 nan 8.360 nan 0.000 0.503 242 E N 0.000 120.095 120.200 -0.175 0.000 2.725 242 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 242 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 242 E CB 0.000 29.652 29.700 -0.079 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440