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 1e8k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRSKVFFDI TIGGKASGRI VMELYDDVVP KTAGNFRALC TGENGIGKSG DATA SEQUENCE KPLHFKGSKF HRIIPNFMIQ GGDFTRGNGT GGESIYGEKF PDENFKEKHT DATA SEQUENCE GPGVLSMANA GPNTNGSQFF LCTVKTEWLD GKHVVFGRVV EGLDVVKAVE DATA SEQUENCE SNGSQSGKPV KDCMIADCGQ LK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 S N 0.301 116.021 115.700 0.033 0.000 2.516 2 S HA 0.187 4.658 4.470 0.000 0.000 0.285 2 S C -0.381 174.253 174.600 0.057 0.000 1.312 2 S CA 0.514 58.737 58.200 0.039 0.000 1.026 2 S CB 0.126 63.347 63.200 0.034 0.000 0.801 2 S HN 0.724 nan 8.310 nan 0.000 0.504 3 R N 1.673 122.207 120.500 0.057 0.000 2.515 3 R HA 0.350 4.690 4.340 0.000 0.000 0.291 3 R C -0.788 175.544 176.300 0.052 0.000 1.046 3 R CA -0.474 55.669 56.100 0.071 0.000 0.914 3 R CB 2.103 32.460 30.300 0.095 0.000 1.191 3 R HN 0.718 nan 8.270 nan 0.000 0.435 4 S N 2.170 117.902 115.700 0.054 0.000 2.585 4 S HA 0.209 4.679 4.470 0.000 0.000 0.273 4 S C -0.131 174.494 174.600 0.040 0.000 1.339 4 S CA -0.279 57.952 58.200 0.050 0.000 1.028 4 S CB 0.846 64.083 63.200 0.063 0.000 0.906 4 S HN 0.347 nan 8.310 nan 0.000 0.528 5 K N 1.584 122.013 120.400 0.049 0.000 2.345 5 K HA 0.613 4.933 4.320 0.000 0.000 0.255 5 K C -0.819 175.832 176.600 0.084 0.000 0.934 5 K CA -0.630 55.687 56.287 0.049 0.000 0.801 5 K CB 1.678 34.207 32.500 0.048 0.000 1.137 5 K HN 0.533 nan 8.250 nan 0.000 0.424 6 V N -0.014 119.942 119.914 0.071 0.000 3.102 6 V HA 0.789 4.909 4.120 0.000 0.000 0.312 6 V C -0.982 175.157 176.094 0.074 0.000 1.135 6 V CA -1.042 61.299 62.300 0.068 0.000 1.022 6 V CB 1.432 33.270 31.823 0.025 0.000 1.056 6 V HN 0.720 nan 8.190 nan 0.000 0.436 7 F N 0.064 119.978 119.950 -0.059 0.000 2.613 7 F HA 0.950 5.477 4.527 0.000 0.000 0.314 7 F C -1.948 173.886 175.800 0.056 0.000 1.075 7 F CA -1.452 56.510 58.000 -0.062 0.000 0.945 7 F CB 1.854 40.866 39.000 0.019 0.000 1.310 7 F HN 0.427 nan 8.300 nan 0.000 0.467 8 F N 1.281 121.354 119.950 0.205 0.000 2.507 8 F HA 0.417 4.944 4.527 0.000 0.000 0.325 8 F C -0.620 175.360 175.800 0.300 0.000 1.116 8 F CA -1.544 56.544 58.000 0.147 0.000 0.930 8 F CB 1.603 40.699 39.000 0.159 0.000 1.146 8 F HN 0.429 nan 8.300 nan 0.000 0.447 9 D N 4.099 124.782 120.400 0.471 0.000 2.232 9 D HA 0.351 4.992 4.640 0.000 0.000 0.242 9 D C -0.087 176.352 176.300 0.231 0.000 1.093 9 D CA -0.047 54.145 54.000 0.320 0.000 0.845 9 D CB 2.073 43.037 40.800 0.273 0.000 1.124 9 D HN 0.096 nan 8.370 nan 0.000 0.467 10 I N 1.866 122.558 120.570 0.203 0.000 2.392 10 I HA 0.217 4.387 4.170 0.000 0.000 0.295 10 I C 0.922 177.109 176.117 0.117 0.000 0.985 10 I CA -0.597 60.807 61.300 0.174 0.000 1.221 10 I CB 1.353 39.467 38.000 0.188 0.000 1.366 10 I HN 0.249 nan 8.210 nan 0.000 0.467 11 T N 4.219 118.832 114.554 0.099 0.000 2.888 11 T HA 0.821 5.172 4.350 0.000 0.000 0.284 11 T C -0.348 174.394 174.700 0.070 0.000 1.017 11 T CA -0.678 61.465 62.100 0.072 0.000 1.022 11 T CB 2.034 70.935 68.868 0.055 0.000 1.013 11 T HN 0.327 nan 8.240 nan 0.000 0.465 12 I N 1.600 122.202 120.570 0.053 0.000 2.447 12 I HA 0.517 4.687 4.170 0.000 0.000 0.287 12 I C 1.068 177.206 176.117 0.035 0.000 1.023 12 I CA -0.790 60.538 61.300 0.046 0.000 1.083 12 I CB 1.583 39.605 38.000 0.036 0.000 1.245 12 I HN 1.102 nan 8.210 nan 0.000 0.434 13 G N 4.335 113.156 108.800 0.034 0.000 2.379 13 G HA2 -0.147 3.814 3.960 0.000 0.000 0.297 13 G HA3 -0.147 3.814 3.960 0.000 0.000 0.297 13 G C 1.038 175.954 174.900 0.026 0.000 1.004 13 G CA 0.805 45.921 45.100 0.028 0.000 0.921 13 G HN 1.520 nan 8.290 nan 0.000 0.511 14 G N -1.654 107.164 108.800 0.030 0.000 2.205 14 G HA2 -0.300 3.660 3.960 0.000 0.000 0.261 14 G HA3 -0.300 3.660 3.960 0.000 0.000 0.261 14 G C 0.502 175.420 174.900 0.030 0.000 0.980 14 G CA 1.015 46.132 45.100 0.028 0.000 0.632 14 G HN 0.877 nan 8.290 nan 0.000 0.533 15 K N 1.270 121.689 120.400 0.031 0.000 2.227 15 K HA 0.664 4.984 4.320 0.000 0.000 0.280 15 K C 0.739 177.361 176.600 0.037 0.000 1.041 15 K CA 0.246 56.551 56.287 0.030 0.000 0.905 15 K CB 1.257 33.772 32.500 0.025 0.000 1.068 15 K HN 0.590 nan 8.250 nan 0.000 0.470 16 A N 2.491 125.333 122.820 0.037 0.000 2.546 16 A HA 0.083 4.404 4.320 0.000 0.000 0.243 16 A C 0.521 178.131 177.584 0.044 0.000 1.063 16 A CA 0.426 52.490 52.037 0.045 0.000 0.757 16 A CB 0.112 19.137 19.000 0.041 0.000 0.991 16 A HN 0.715 nan 8.150 nan 0.000 0.503 17 S N 0.725 116.458 115.700 0.055 0.000 2.733 17 S HA 0.526 4.996 4.470 0.000 0.000 0.247 17 S C 0.569 175.202 174.600 0.055 0.000 1.043 17 S CA 0.360 58.589 58.200 0.048 0.000 1.066 17 S CB 0.160 63.388 63.200 0.047 0.000 1.045 17 S HN 2.239 nan 8.310 nan 0.000 0.586 18 G N 1.945 110.785 108.800 0.067 0.000 2.408 18 G HA2 0.041 4.001 3.960 0.000 0.000 0.682 18 G HA3 0.041 4.001 3.960 0.000 0.000 0.682 18 G C -1.196 173.767 174.900 0.106 0.000 1.303 18 G CA -1.114 44.027 45.100 0.068 0.000 0.966 18 G HN 0.347 nan 8.290 nan 0.000 0.560 19 R N -0.428 120.130 120.500 0.097 0.000 2.445 19 R HA 0.721 5.061 4.340 0.000 0.000 0.308 19 R C -0.363 176.017 176.300 0.134 0.000 0.961 19 R CA -0.939 55.248 56.100 0.144 0.000 0.862 19 R CB 0.802 31.155 30.300 0.089 0.000 1.144 19 R HN 0.496 nan 8.270 nan 0.000 0.447 20 I N 4.756 125.440 120.570 0.190 0.000 2.321 20 I HA 0.249 4.419 4.170 0.000 0.000 0.291 20 I C -0.514 175.645 176.117 0.070 0.000 0.998 20 I CA -0.941 60.429 61.300 0.116 0.000 1.227 20 I CB 1.892 39.981 38.000 0.148 0.000 1.368 20 I HN 0.302 nan 8.210 nan 0.000 0.466 21 V N 7.593 127.524 119.914 0.028 0.000 2.398 21 V HA 0.470 4.590 4.120 0.000 0.000 0.286 21 V C 0.021 176.082 176.094 -0.056 0.000 1.026 21 V CA -0.433 61.877 62.300 0.016 0.000 0.868 21 V CB 1.599 33.438 31.823 0.026 0.000 0.982 21 V HN 0.661 nan 8.190 nan 0.000 0.443 22 M N 3.889 123.433 119.600 -0.094 0.000 2.393 22 M HA 0.493 4.973 4.480 0.000 0.000 0.316 22 M C -0.393 175.831 176.300 -0.127 0.000 1.087 22 M CA -0.305 54.899 55.300 -0.161 0.000 0.937 22 M CB 2.320 34.765 32.600 -0.258 0.000 1.668 22 M HN 0.682 nan 8.290 nan 0.000 0.438 23 E N 3.763 123.861 120.200 -0.170 0.000 2.174 23 E HA 0.531 4.881 4.350 0.000 0.000 0.282 23 E C -1.633 174.781 176.600 -0.310 0.000 0.992 23 E CA -0.483 55.827 56.400 -0.150 0.000 0.803 23 E CB 1.004 30.654 29.700 -0.084 0.000 1.090 23 E HN 0.634 nan 8.360 nan 0.000 0.396 24 L N 3.919 125.029 121.223 -0.188 0.000 2.360 24 L HA 0.271 4.612 4.340 0.000 0.000 0.271 24 L C -0.523 176.291 176.870 -0.093 0.000 1.057 24 L CA -1.099 53.612 54.840 -0.215 0.000 0.803 24 L CB 0.716 42.788 42.059 0.021 0.000 1.207 24 L HN 0.649 nan 8.230 nan 0.000 0.445 25 Y N 0.564 120.887 120.300 0.039 0.000 2.826 25 Y HA 0.093 4.644 4.550 0.000 0.000 0.371 25 Y C 0.807 176.738 175.900 0.050 0.000 1.252 25 Y CA -1.119 56.998 58.100 0.029 0.000 1.813 25 Y CB -1.004 37.464 38.460 0.013 0.000 1.913 25 Y HN 0.568 nan 8.280 nan 0.000 0.447 26 D N -0.147 120.361 120.400 0.180 0.000 2.218 26 D HA -0.196 4.444 4.640 0.000 0.000 0.204 26 D C 1.569 177.928 176.300 0.098 0.000 0.976 26 D CA 1.658 55.731 54.000 0.121 0.000 0.853 26 D CB 0.060 40.911 40.800 0.086 0.000 0.939 26 D HN 0.492 nan 8.370 nan 0.000 0.481 27 D N 0.072 120.532 120.400 0.100 0.000 2.269 27 D HA -0.082 4.558 4.640 0.000 0.000 0.208 27 D C 1.771 178.098 176.300 0.045 0.000 0.963 27 D CA 0.454 54.488 54.000 0.057 0.000 0.864 27 D CB -0.273 40.551 40.800 0.039 0.000 0.936 27 D HN 0.210 nan 8.370 nan 0.000 0.505 28 V N 0.207 120.164 119.914 0.071 0.000 2.788 28 V HA 0.031 4.151 4.120 0.000 0.000 0.241 28 V C 1.194 177.325 176.094 0.062 0.000 1.083 28 V CA 0.848 63.175 62.300 0.044 0.000 1.103 28 V CB 0.732 32.566 31.823 0.017 0.000 0.800 28 V HN 0.246 nan 8.190 nan 0.000 0.476 29 V N -1.547 118.433 119.914 0.109 0.000 2.384 29 V HA 0.411 4.531 4.120 0.000 0.000 0.257 29 V C -1.623 174.527 176.094 0.094 0.000 0.969 29 V CA -1.309 61.049 62.300 0.097 0.000 0.910 29 V CB 0.645 32.549 31.823 0.134 0.000 1.150 29 V HN 0.188 nan 8.190 nan 0.000 0.481 30 P HA -0.178 nan 4.420 nan 0.000 0.217 30 P C 1.436 178.761 177.300 0.042 0.000 1.150 30 P CA 1.452 64.584 63.100 0.052 0.000 0.832 30 P CB 0.624 32.342 31.700 0.030 0.000 0.787 31 K N -0.437 119.973 120.400 0.018 0.000 2.103 31 K HA -0.055 4.265 4.320 0.000 0.000 0.204 31 K C 1.943 178.562 176.600 0.033 0.000 1.052 31 K CA 1.549 57.824 56.287 -0.020 0.000 0.945 31 K CB -0.325 32.089 32.500 -0.142 0.000 0.722 31 K HN 0.001 nan 8.250 nan 0.000 0.443 32 T N 0.753 115.365 114.554 0.097 0.000 2.732 32 T HA -0.054 4.296 4.350 0.000 0.000 0.261 32 T C 1.907 176.555 174.700 -0.086 0.000 1.040 32 T CA 1.204 63.365 62.100 0.102 0.000 1.145 32 T CB -0.310 68.611 68.868 0.089 0.000 0.866 32 T HN 0.374 nan 8.240 nan 0.000 0.427 33 A N 1.560 124.388 122.820 0.013 0.000 1.883 33 A HA 0.027 4.347 4.320 0.000 0.000 0.217 33 A C 2.621 180.260 177.584 0.091 0.000 1.186 33 A CA 2.042 54.135 52.037 0.092 0.000 0.624 33 A CB -1.454 17.630 19.000 0.140 0.000 0.822 33 A HN 0.519 nan 8.150 nan 0.000 0.444 34 G N -0.216 108.619 108.800 0.059 0.000 2.422 34 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 34 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 34 G C 1.471 176.352 174.900 -0.032 0.000 1.146 34 G CA 1.341 46.462 45.100 0.034 0.000 0.769 34 G HN 0.637 nan 8.290 nan 0.000 0.547 35 N N 0.028 118.680 118.700 -0.081 0.000 2.069 35 N HA -0.150 4.591 4.740 0.000 0.000 0.191 35 N C 1.839 177.304 175.510 -0.075 0.000 1.031 35 N CA 1.405 54.318 53.050 -0.228 0.000 0.852 35 N CB -0.443 37.894 38.487 -0.250 0.000 1.018 35 N HN 0.261 nan 8.380 nan 0.000 0.423 36 F N 1.349 121.230 119.950 -0.115 0.000 2.134 36 F HA -0.002 4.525 4.527 0.000 0.000 0.299 36 F C 2.595 178.425 175.800 0.051 0.000 1.097 36 F CA 1.268 59.287 58.000 0.031 0.000 1.264 36 F CB -0.342 38.681 39.000 0.038 0.000 1.001 36 F HN 0.013 nan 8.300 nan 0.000 0.479 37 R N 0.335 120.940 120.500 0.174 0.000 2.094 37 R HA -0.225 4.115 4.340 0.000 0.000 0.239 37 R C 2.295 178.545 176.300 -0.084 0.000 1.137 37 R CA 1.636 57.770 56.100 0.057 0.000 0.943 37 R CB -0.780 29.560 30.300 0.066 0.000 0.850 37 R HN 0.372 nan 8.270 nan 0.000 0.433 38 A N 0.645 123.385 122.820 -0.133 0.000 2.015 38 A HA -0.084 4.236 4.320 0.000 0.000 0.219 38 A C 2.136 179.540 177.584 -0.299 0.000 1.163 38 A CA 1.034 52.949 52.037 -0.205 0.000 0.646 38 A CB -0.306 18.558 19.000 -0.227 0.000 0.806 38 A HN 0.349 nan 8.150 nan 0.000 0.448 39 L N -1.293 119.691 121.223 -0.398 0.000 2.313 39 L HA -0.114 4.226 4.340 0.000 0.000 0.214 39 L C 2.320 178.889 176.870 -0.502 0.000 1.119 39 L CA 0.336 54.771 54.840 -0.675 0.000 0.809 39 L CB -0.434 40.911 42.059 -1.190 0.000 0.933 39 L HN 0.441 nan 8.230 nan 0.000 0.449 40 C N -0.523 118.625 119.300 -0.252 0.000 2.466 40 C HA -0.105 4.355 4.460 0.000 0.000 0.278 40 C C 3.036 178.028 174.990 0.003 0.000 1.288 40 C CA 1.421 60.414 59.018 -0.042 0.000 1.722 40 C CB -0.780 26.908 27.740 -0.087 0.000 2.017 40 C HN 0.650 nan 8.230 nan 0.000 0.488 41 T N -2.470 112.020 114.554 -0.106 0.000 3.014 41 T HA 0.257 4.607 4.350 0.000 0.000 0.263 41 T C 1.641 176.079 174.700 -0.437 0.000 1.078 41 T CA 1.562 63.574 62.100 -0.148 0.000 1.135 41 T CB -0.267 68.519 68.868 -0.137 0.000 0.895 41 T HN 0.937 nan 8.240 nan 0.000 0.480 42 G N 2.161 110.607 108.800 -0.590 0.000 2.159 42 G HA2 -0.342 3.619 3.960 0.000 0.000 0.256 42 G HA3 -0.342 3.619 3.960 0.000 0.000 0.256 42 G C 0.702 175.297 174.900 -0.508 0.000 0.977 42 G CA 0.650 45.178 45.100 -0.953 0.000 0.652 42 G HN 0.792 nan 8.290 nan 0.000 0.531 43 E N -0.040 119.955 120.200 -0.343 0.000 2.268 43 E HA -0.078 4.272 4.350 0.000 0.000 0.195 43 E C 1.467 177.945 176.600 -0.204 0.000 0.995 43 E CA 1.158 57.417 56.400 -0.234 0.000 0.836 43 E CB -0.322 29.276 29.700 -0.169 0.000 0.763 43 E HN 0.553 nan 8.360 nan 0.000 0.491 44 N N 0.694 119.258 118.700 -0.227 0.000 2.313 44 N HA 0.160 4.900 4.740 0.000 0.000 0.207 44 N C 0.478 175.882 175.510 -0.178 0.000 1.141 44 N CA 0.316 53.255 53.050 -0.184 0.000 0.830 44 N CB 1.028 39.401 38.487 -0.190 0.000 1.008 44 N HN 0.399 nan 8.380 nan 0.000 0.481 45 G N 1.069 109.746 108.800 -0.205 0.000 2.547 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.271 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.271 45 G C -0.313 174.496 174.900 -0.152 0.000 1.209 45 G CA -0.552 44.449 45.100 -0.165 0.000 0.959 45 G HN 0.098 nan 8.290 nan 0.000 0.563 46 I N 2.972 123.480 120.570 -0.103 0.000 2.395 46 I HA 0.482 4.652 4.170 0.000 0.000 0.289 46 I C 1.501 177.584 176.117 -0.057 0.000 1.023 46 I CA 0.844 62.099 61.300 -0.075 0.000 1.350 46 I CB 0.076 38.046 38.000 -0.049 0.000 1.409 46 I HN 0.882 nan 8.210 nan 0.000 0.507 47 G N 4.727 113.506 108.800 -0.035 0.000 2.557 47 G HA2 0.307 4.267 3.960 0.000 0.000 0.302 47 G HA3 0.307 4.267 3.960 0.000 0.000 0.302 47 G C 0.693 175.600 174.900 0.012 0.000 1.311 47 G CA -0.379 44.717 45.100 -0.007 0.000 1.030 47 G HN 0.551 nan 8.290 nan 0.000 0.509 48 K N -0.304 120.108 120.400 0.021 0.000 2.160 48 K HA -0.146 4.174 4.320 0.000 0.000 0.206 48 K C 2.761 179.377 176.600 0.026 0.000 1.047 48 K CA 1.832 58.132 56.287 0.022 0.000 0.930 48 K CB -0.083 32.433 32.500 0.027 0.000 0.720 48 K HN 0.460 nan 8.250 nan 0.000 0.450 49 S N -1.034 114.691 115.700 0.042 0.000 2.507 49 S HA 0.000 4.470 4.470 0.000 0.000 0.235 49 S C 1.625 176.246 174.600 0.034 0.000 0.988 49 S CA 0.779 59.004 58.200 0.042 0.000 0.944 49 S CB -0.283 62.957 63.200 0.066 0.000 0.762 49 S HN 0.458 nan 8.310 nan 0.000 0.526 50 G N 0.870 109.685 108.800 0.025 0.000 2.179 50 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 50 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 50 G C 0.006 174.915 174.900 0.015 0.000 0.977 50 G CA 0.483 45.591 45.100 0.014 0.000 0.641 50 G HN 0.607 nan 8.290 nan 0.000 0.533 51 K N 0.644 121.066 120.400 0.037 0.000 2.118 51 K HA 0.493 4.813 4.320 0.000 0.000 0.254 51 K C -2.794 173.799 176.600 -0.013 0.000 0.961 51 K CA -2.127 54.183 56.287 0.037 0.000 0.876 51 K CB 1.509 34.074 32.500 0.108 0.000 1.077 51 K HN -0.064 nan 8.250 nan 0.000 0.440 52 P HA -0.004 nan 4.420 nan 0.000 0.262 52 P C -0.408 176.649 177.300 -0.405 0.000 1.182 52 P CA 0.235 63.227 63.100 -0.179 0.000 0.761 52 P CB 0.271 31.890 31.700 -0.135 0.000 0.795 53 L N 4.476 125.446 121.223 -0.422 0.000 2.384 53 L HA 0.202 4.542 4.340 0.000 0.000 0.258 53 L C 0.652 177.071 176.870 -0.752 0.000 1.266 53 L CA 0.405 54.852 54.840 -0.656 0.000 1.162 53 L CB -1.074 40.787 42.059 -0.330 0.000 1.375 53 L HN 0.518 nan 8.230 nan 0.000 0.420 54 H N 0.350 118.670 119.070 -1.250 0.000 3.099 54 H HA 0.136 4.692 4.556 0.000 0.000 0.342 54 H C -0.033 174.874 175.328 -0.702 0.000 1.054 54 H CA -0.753 54.808 56.048 -0.812 0.000 1.328 54 H CB 1.332 30.808 29.762 -0.476 0.000 1.876 54 H HN 0.214 nan 8.280 nan 0.000 0.495 55 F N 2.170 121.906 119.950 -0.357 0.000 2.604 55 F HA 0.008 4.535 4.527 0.000 0.000 0.298 55 F C 1.517 177.063 175.800 -0.424 0.000 1.131 55 F CA 0.431 58.268 58.000 -0.272 0.000 1.457 55 F CB -0.199 38.643 39.000 -0.263 0.000 1.095 55 F HN 0.256 nan 8.300 nan 0.000 0.574 56 K N 0.222 120.259 120.400 -0.606 0.000 2.451 56 K HA 0.282 4.602 4.320 0.000 0.000 0.280 56 K C 1.298 177.739 176.600 -0.264 0.000 1.020 56 K CA 0.955 56.937 56.287 -0.507 0.000 1.008 56 K CB 0.056 32.096 32.500 -0.768 0.000 0.917 56 K HN 0.375 nan 8.250 nan 0.000 0.478 57 G N 2.162 110.867 108.800 -0.157 0.000 2.225 57 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 57 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 57 G C 0.084 174.948 174.900 -0.060 0.000 0.988 57 G CA 0.427 45.475 45.100 -0.085 0.000 0.625 57 G HN 0.839 nan 8.290 nan 0.000 0.527 58 S N -0.292 115.366 115.700 -0.070 0.000 2.681 58 S HA 0.788 5.258 4.470 0.000 0.000 0.270 58 S C 0.036 174.557 174.600 -0.132 0.000 1.209 58 S CA 0.072 58.250 58.200 -0.037 0.000 0.988 58 S CB 1.942 65.186 63.200 0.072 0.000 1.006 58 S HN 0.566 nan 8.310 nan 0.000 0.558 59 K N -0.650 119.675 120.400 -0.125 0.000 2.395 59 K HA 0.453 4.773 4.320 0.000 0.000 0.245 59 K C -1.479 174.958 176.600 -0.273 0.000 1.017 59 K CA -0.652 55.551 56.287 -0.141 0.000 0.852 59 K CB 1.006 33.506 32.500 -0.000 0.000 1.311 59 K HN 0.532 nan 8.250 nan 0.000 0.452 60 F N 3.463 123.376 119.950 -0.062 0.000 2.423 60 F HA 0.087 4.614 4.527 0.000 0.000 0.356 60 F C 1.810 177.522 175.800 -0.147 0.000 1.170 60 F CA -0.204 57.701 58.000 -0.158 0.000 1.163 60 F CB 0.069 38.974 39.000 -0.157 0.000 1.318 60 F HN 0.609 nan 8.300 nan 0.000 0.569 61 H N 1.629 120.699 119.070 -0.001 0.000 2.529 61 H HA 0.139 4.695 4.556 0.000 0.000 0.277 61 H C 0.431 175.762 175.328 0.006 0.000 0.999 61 H CA 0.242 56.288 56.048 -0.004 0.000 1.256 61 H CB 0.340 30.081 29.762 -0.036 0.000 1.402 61 H HN 0.438 nan 8.280 nan 0.000 0.566 62 R N 0.839 121.028 120.500 -0.518 0.000 2.502 62 R HA 0.525 4.865 4.340 0.000 0.000 0.298 62 R C -1.676 174.492 176.300 -0.219 0.000 1.018 62 R CA -0.470 55.456 56.100 -0.291 0.000 0.899 62 R CB 1.190 31.300 30.300 -0.316 0.000 1.181 62 R HN 0.110 nan 8.270 nan 0.000 0.444 63 I N 6.185 126.683 120.570 -0.119 0.000 2.500 63 I HA 0.394 4.564 4.170 0.000 0.000 0.286 63 I C -0.576 175.504 176.117 -0.062 0.000 1.063 63 I CA -0.612 60.625 61.300 -0.106 0.000 1.062 63 I CB 2.197 40.148 38.000 -0.081 0.000 1.223 63 I HN 0.469 nan 8.210 nan 0.000 0.435 64 I N 7.721 128.258 120.570 -0.055 0.000 2.418 64 I HA 0.364 4.534 4.170 0.000 0.000 0.287 64 I C -2.324 173.843 176.117 0.083 0.000 1.008 64 I CA -2.132 59.193 61.300 0.041 0.000 1.104 64 I CB 2.228 40.309 38.000 0.135 0.000 1.264 64 I HN 0.177 nan 8.210 nan 0.000 0.438 65 P HA 0.013 nan 4.420 nan 0.000 0.265 65 P C -0.323 177.040 177.300 0.105 0.000 1.193 65 P CA 0.267 63.403 63.100 0.060 0.000 0.765 65 P CB 0.235 31.956 31.700 0.036 0.000 0.823 66 N N 0.312 119.073 118.700 0.101 0.000 2.725 66 N HA -0.239 4.501 4.740 0.000 0.000 0.249 66 N C -0.168 175.487 175.510 0.241 0.000 1.103 66 N CA 0.793 53.919 53.050 0.126 0.000 0.707 66 N CB -1.154 37.381 38.487 0.080 0.000 1.043 66 N HN 0.438 nan 8.380 nan 0.000 0.553 67 F N -0.269 119.709 119.950 0.047 0.000 1.837 67 F HA 0.418 4.945 4.527 0.000 0.000 0.229 67 F C -0.234 175.582 175.800 0.027 0.000 1.246 67 F CA 1.115 59.156 58.000 0.069 0.000 1.302 67 F CB 0.058 39.099 39.000 0.069 0.000 1.918 67 F HN 0.011 nan 8.300 nan 0.000 0.224 68 M N 1.365 120.927 119.600 -0.064 0.000 2.895 68 M HA 0.457 4.937 4.480 0.000 0.000 0.271 68 M C -1.780 174.406 176.300 -0.189 0.000 1.174 68 M CA -0.833 54.361 55.300 -0.176 0.000 0.816 68 M CB 1.863 34.242 32.600 -0.369 0.000 1.647 68 M HN 0.206 nan 8.290 nan 0.000 0.506 69 I N -0.798 119.693 120.570 -0.132 0.000 2.404 69 I HA 0.811 4.981 4.170 0.000 0.000 0.293 69 I C -1.214 174.871 176.117 -0.053 0.000 0.992 69 I CA -0.492 60.702 61.300 -0.176 0.000 1.149 69 I CB 1.924 39.692 38.000 -0.387 0.000 1.315 69 I HN 0.923 nan 8.210 nan 0.000 0.446 70 Q N 4.346 124.107 119.800 -0.065 0.000 2.337 70 Q HA 0.740 5.080 4.340 0.000 0.000 0.270 70 Q C -0.928 174.863 176.000 -0.348 0.000 1.043 70 Q CA -0.645 55.048 55.803 -0.183 0.000 0.794 70 Q CB 2.356 30.922 28.738 -0.288 0.000 1.281 70 Q HN 1.073 nan 8.270 nan 0.000 0.446 71 G N 0.087 108.489 108.800 -0.663 0.000 3.135 71 G HA2 0.653 4.613 3.960 0.000 0.000 0.278 71 G HA3 0.653 4.613 3.960 0.000 0.000 0.278 71 G C 0.211 174.856 174.900 -0.426 0.000 1.302 71 G CA -0.267 44.414 45.100 -0.698 0.000 0.880 71 G HN 1.104 nan 8.290 nan 0.000 0.574 72 G N -0.864 107.897 108.800 -0.064 0.000 2.179 72 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 72 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 72 G C 0.103 175.083 174.900 0.132 0.000 0.990 72 G CA 0.576 45.939 45.100 0.439 0.000 0.646 72 G HN 0.862 nan 8.290 nan 0.000 0.517 73 D N 1.050 121.430 120.400 -0.033 0.000 2.522 73 D HA 0.449 5.089 4.640 0.000 0.000 0.218 73 D C 1.388 177.590 176.300 -0.164 0.000 1.149 73 D CA -0.935 52.913 54.000 -0.254 0.000 0.981 73 D CB -0.752 39.811 40.800 -0.396 0.000 1.041 73 D HN 0.325 nan 8.370 nan 0.000 0.518 74 F N 0.550 120.520 119.950 0.033 0.000 2.765 74 F HA 0.181 4.709 4.527 0.000 0.000 0.302 74 F C 1.741 177.530 175.800 -0.017 0.000 1.111 74 F CA 0.107 58.109 58.000 0.003 0.000 1.359 74 F CB -0.572 38.432 39.000 0.006 0.000 1.097 74 F HN 0.139 nan 8.300 nan 0.000 0.577 75 T N -2.906 111.605 114.554 -0.072 0.000 3.038 75 T HA 0.216 4.566 4.350 0.000 0.000 0.244 75 T C 1.822 176.503 174.700 -0.032 0.000 1.016 75 T CA 0.264 62.368 62.100 0.008 0.000 1.098 75 T CB -0.041 68.811 68.868 -0.025 0.000 0.954 75 T HN 0.205 nan 8.240 nan 0.000 0.469 76 R N 0.349 120.793 120.500 -0.094 0.000 2.316 76 R HA 0.471 4.812 4.340 0.000 0.000 0.201 76 R C 1.661 177.905 176.300 -0.094 0.000 0.888 76 R CA 0.893 56.942 56.100 -0.084 0.000 1.041 76 R CB 0.159 30.399 30.300 -0.101 0.000 1.115 76 R HN 0.560 nan 8.270 nan 0.000 0.559 77 G N 1.141 109.863 108.800 -0.131 0.000 2.155 77 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 77 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 77 G C 0.041 174.833 174.900 -0.179 0.000 0.983 77 G CA 0.758 45.788 45.100 -0.117 0.000 0.676 77 G HN 0.530 nan 8.290 nan 0.000 0.528 78 N N -1.685 116.837 118.700 -0.296 0.000 2.081 78 N HA 0.420 5.160 4.740 0.000 0.000 0.230 78 N C 1.400 176.704 175.510 -0.343 0.000 1.351 78 N CA 1.030 53.935 53.050 -0.242 0.000 0.840 78 N CB 0.006 38.434 38.487 -0.099 0.000 1.189 78 N HN 1.521 nan 8.380 nan 0.000 0.503 79 G N 0.229 108.646 108.800 -0.639 0.000 2.232 79 G HA2 -0.354 3.606 3.960 0.000 0.000 0.226 79 G HA3 -0.354 3.606 3.960 0.000 0.000 0.226 79 G C 1.013 175.815 174.900 -0.163 0.000 0.996 79 G CA 0.816 45.697 45.100 -0.365 0.000 0.626 79 G HN 0.731 nan 8.290 nan 0.000 0.509 80 T N -1.001 113.462 114.554 -0.152 0.000 3.081 80 T HA 0.522 4.872 4.350 0.000 0.000 0.255 80 T C 1.558 176.198 174.700 -0.099 0.000 1.113 80 T CA 1.438 63.485 62.100 -0.089 0.000 1.082 80 T CB 0.498 69.329 68.868 -0.062 0.000 0.939 80 T HN 1.351 nan 8.240 nan 0.000 0.506 81 G N 0.003 108.711 108.800 -0.154 0.000 2.940 81 G HA2 0.621 4.581 3.960 0.000 0.000 0.164 81 G HA3 0.621 4.581 3.960 0.000 0.000 0.164 81 G C 0.274 175.048 174.900 -0.209 0.000 1.326 81 G CA -0.444 44.561 45.100 -0.159 0.000 1.020 81 G HN 1.171 nan 8.290 nan 0.000 0.586 82 G N -1.543 107.052 108.800 -0.341 0.000 2.675 82 G HA2 0.333 4.293 3.960 0.000 0.000 0.686 82 G HA3 0.333 4.293 3.960 0.000 0.000 0.686 82 G C -0.726 174.000 174.900 -0.290 0.000 1.215 82 G CA 0.243 45.032 45.100 -0.519 0.000 0.777 82 G HN 0.934 nan 8.290 nan 0.000 0.638 83 E N -0.274 119.774 120.200 -0.253 0.000 2.397 83 E HA 0.544 4.894 4.350 0.000 0.000 0.293 83 E C 0.389 177.077 176.600 0.147 0.000 0.930 83 E CA -0.106 56.311 56.400 0.028 0.000 0.793 83 E CB 1.261 31.021 29.700 0.101 0.000 1.259 83 E HN 1.329 nan 8.360 nan 0.000 0.406 84 S N 3.476 119.266 115.700 0.149 0.000 2.608 84 S HA 0.175 4.645 4.470 0.000 0.000 0.261 84 S C 1.611 176.161 174.600 -0.083 0.000 1.314 84 S CA -0.239 58.021 58.200 0.100 0.000 0.992 84 S CB 0.477 63.842 63.200 0.275 0.000 0.935 84 S HN 0.652 nan 8.310 nan 0.000 0.564 85 I N -1.915 118.433 120.570 -0.370 0.000 2.614 85 I HA -0.033 4.137 4.170 0.000 0.000 0.258 85 I C 1.168 177.041 176.117 -0.406 0.000 1.189 85 I CA 0.931 61.969 61.300 -0.436 0.000 1.462 85 I CB -0.615 37.039 38.000 -0.578 0.000 1.092 85 I HN 0.610 nan 8.210 nan 0.000 0.442 86 Y N 2.320 122.565 120.300 -0.093 0.000 2.583 86 Y HA 0.334 4.884 4.550 0.000 0.000 0.293 86 Y C 2.067 177.964 175.900 -0.006 0.000 1.157 86 Y CA 0.251 58.304 58.100 -0.080 0.000 1.315 86 Y CB -0.249 38.123 38.460 -0.147 0.000 1.021 86 Y HN 0.439 nan 8.280 nan 0.000 0.536 87 G N -1.502 107.360 108.800 0.103 0.000 2.367 87 G HA2 -0.174 3.786 3.960 0.000 0.000 0.181 87 G HA3 -0.174 3.786 3.960 0.000 0.000 0.181 87 G C 0.635 175.595 174.900 0.100 0.000 1.000 87 G CA 0.338 45.493 45.100 0.092 0.000 0.693 87 G HN 0.318 nan 8.290 nan 0.000 0.480 88 E N -1.876 118.408 120.200 0.140 0.000 1.672 88 E HA 0.012 4.363 4.350 0.000 0.000 0.245 88 E C -0.817 175.878 176.600 0.158 0.000 1.061 88 E CA 0.114 56.586 56.400 0.119 0.000 1.591 88 E CB -0.096 29.654 29.700 0.082 0.000 4.040 88 E HN 0.164 nan 8.360 nan 0.000 0.889 89 K N 0.646 121.158 120.400 0.187 0.000 2.498 89 K HA 0.452 4.773 4.320 0.000 0.000 0.254 89 K C -0.998 175.770 176.600 0.280 0.000 0.933 89 K CA -0.532 55.866 56.287 0.184 0.000 0.806 89 K CB 2.031 34.578 32.500 0.079 0.000 1.301 89 K HN 0.173 nan 8.250 nan 0.000 0.432 90 F N -0.720 119.284 119.950 0.090 0.000 2.599 90 F HA 0.690 5.217 4.527 0.000 0.000 0.311 90 F C -2.911 172.908 175.800 0.031 0.000 1.076 90 F CA -2.920 55.114 58.000 0.056 0.000 0.937 90 F CB 1.118 40.166 39.000 0.079 0.000 1.282 90 F HN 0.180 nan 8.300 nan 0.000 0.460 91 P HA 0.100 nan 4.420 nan 0.000 0.272 91 P C -0.990 176.237 177.300 -0.120 0.000 1.240 91 P CA -0.155 62.925 63.100 -0.033 0.000 0.791 91 P CB 0.540 32.253 31.700 0.022 0.000 0.978 92 D N 1.472 121.789 120.400 -0.137 0.000 2.412 92 D HA -0.056 4.584 4.640 0.000 0.000 0.257 92 D C 1.103 177.258 176.300 -0.241 0.000 1.217 92 D CA 0.455 54.310 54.000 -0.242 0.000 0.897 92 D CB 0.618 41.252 40.800 -0.277 0.000 1.132 92 D HN 0.519 nan 8.370 nan 0.000 0.493 93 E N 2.594 122.682 120.200 -0.188 0.000 2.016 93 E HA -0.179 4.171 4.350 0.000 0.000 0.190 93 E C 0.120 176.604 176.600 -0.193 0.000 0.985 93 E CA 0.906 57.246 56.400 -0.101 0.000 0.802 93 E CB 0.346 30.052 29.700 0.009 0.000 0.762 93 E HN 0.655 nan 8.360 nan 0.000 0.448 94 N N -2.930 115.584 118.700 -0.310 0.000 3.116 94 N HA 0.133 4.873 4.740 0.000 0.000 0.244 94 N C -1.347 173.882 175.510 -0.469 0.000 1.485 94 N CA -0.668 52.181 53.050 -0.336 0.000 0.884 94 N CB 0.151 38.574 38.487 -0.106 0.000 1.415 94 N HN -0.073 nan 8.380 nan 0.000 0.524 95 F N -0.430 119.550 119.950 0.050 0.000 2.850 95 F HA 0.477 5.004 4.527 0.000 0.000 0.329 95 F C 1.745 177.566 175.800 0.034 0.000 1.182 95 F CA -0.731 57.301 58.000 0.055 0.000 1.270 95 F CB 0.515 39.554 39.000 0.065 0.000 0.979 95 F HN 0.586 nan 8.300 nan 0.000 0.506 96 K N 0.630 121.099 120.400 0.114 0.000 2.097 96 K HA -0.072 4.248 4.320 0.000 0.000 0.205 96 K C 0.431 177.056 176.600 0.041 0.000 1.050 96 K CA 1.247 57.573 56.287 0.065 0.000 0.938 96 K CB 0.194 32.706 32.500 0.020 0.000 0.718 96 K HN 0.170 nan 8.250 nan 0.000 0.442 97 E N 1.636 121.857 120.200 0.035 0.000 2.313 97 E HA 0.144 4.494 4.350 0.000 0.000 0.272 97 E C -0.133 176.457 176.600 -0.016 0.000 1.038 97 E CA -0.165 56.227 56.400 -0.013 0.000 0.863 97 E CB 1.377 31.078 29.700 0.000 0.000 1.060 97 E HN 0.081 nan 8.360 nan 0.000 0.402 98 K N 1.137 121.511 120.400 -0.043 0.000 2.258 98 K HA 0.370 4.690 4.320 0.000 0.000 0.236 98 K C -0.461 176.070 176.600 -0.116 0.000 1.008 98 K CA -0.881 55.381 56.287 -0.042 0.000 0.869 98 K CB 0.713 33.233 32.500 0.032 0.000 1.171 98 K HN 0.440 nan 8.250 nan 0.000 0.447 99 H N 0.765 119.843 119.070 0.013 0.000 2.914 99 H HA 0.089 4.645 4.556 0.000 0.000 0.264 99 H C 0.612 175.921 175.328 -0.032 0.000 1.433 99 H CA -0.039 55.996 56.048 -0.022 0.000 1.342 99 H CB 0.010 29.739 29.762 -0.056 0.000 1.582 99 H HN 0.586 nan 8.280 nan 0.000 0.525 100 T N -0.593 113.995 114.554 0.057 0.000 3.069 100 T HA 0.433 4.783 4.350 0.000 0.000 0.252 100 T C 0.984 175.704 174.700 0.034 0.000 1.053 100 T CA 0.088 62.211 62.100 0.039 0.000 0.964 100 T CB 0.508 69.388 68.868 0.019 0.000 1.005 100 T HN 0.631 nan 8.240 nan 0.000 0.532 101 G N 1.632 110.454 108.800 0.036 0.000 2.321 101 G HA2 0.431 4.391 3.960 0.000 0.000 0.298 101 G HA3 0.431 4.391 3.960 0.000 0.000 0.298 101 G C -3.372 171.546 174.900 0.030 0.000 1.385 101 G CA -1.061 44.058 45.100 0.032 0.000 0.856 101 G HN 0.004 nan 8.290 nan 0.000 0.584 102 P HA 0.350 nan 4.420 nan 0.000 0.267 102 P C 1.095 178.395 177.300 -0.000 0.000 1.200 102 P CA 1.814 64.928 63.100 0.024 0.000 0.772 102 P CB 1.068 32.781 31.700 0.021 0.000 0.855 103 G N 0.512 109.302 108.800 -0.016 0.000 2.234 103 G HA2 -0.215 3.745 3.960 0.000 0.000 0.235 103 G HA3 -0.215 3.745 3.960 0.000 0.000 0.235 103 G C 0.042 174.883 174.900 -0.098 0.000 0.997 103 G CA -0.089 44.981 45.100 -0.049 0.000 0.623 103 G HN 0.562 nan 8.290 nan 0.000 0.514 104 V N 1.715 121.579 119.914 -0.083 0.000 2.655 104 V HA 0.479 4.599 4.120 0.000 0.000 0.300 104 V C 0.539 176.462 176.094 -0.285 0.000 1.044 104 V CA 0.292 62.498 62.300 -0.157 0.000 1.095 104 V CB 1.506 33.278 31.823 -0.086 0.000 0.952 104 V HN 0.542 nan 8.190 nan 0.000 0.485 105 L N 5.805 126.733 121.223 -0.492 0.000 2.298 105 L HA 0.698 5.038 4.340 0.000 0.000 0.284 105 L C -0.173 176.085 176.870 -1.021 0.000 1.013 105 L CA 0.856 55.235 54.840 -0.769 0.000 0.824 105 L CB 1.482 42.946 42.059 -0.992 0.000 1.221 105 L HN 0.681 nan 8.230 nan 0.000 0.418 106 S N 4.963 120.127 115.700 -0.893 0.000 2.595 106 S HA 0.723 5.193 4.470 0.000 0.000 0.281 106 S C -0.800 173.714 174.600 -0.144 0.000 1.117 106 S CA -0.835 57.008 58.200 -0.595 0.000 0.873 106 S CB 1.180 63.917 63.200 -0.770 0.000 1.108 106 S HN 0.562 nan 8.310 nan 0.000 0.477 107 M N 3.141 122.962 119.600 0.369 0.000 2.180 107 M HA 0.419 4.899 4.480 0.000 0.000 0.358 107 M C 0.470 177.173 176.300 0.671 0.000 1.233 107 M CA -0.368 55.240 55.300 0.512 0.000 1.114 107 M CB 0.565 33.381 32.600 0.360 0.000 1.594 107 M HN 0.799 nan 8.290 nan 0.000 0.467 108 A N 5.046 128.254 122.820 0.647 0.000 2.332 108 A HA 0.605 4.925 4.320 0.000 0.000 0.258 108 A C 0.208 178.051 177.584 0.430 0.000 1.087 108 A CA -0.382 52.008 52.037 0.588 0.000 0.802 108 A CB 0.433 19.663 19.000 0.383 0.000 1.042 108 A HN 1.036 nan 8.150 nan 0.000 0.489 109 N N -1.463 117.461 118.700 0.373 0.000 3.364 109 N HA 0.544 5.284 4.740 0.000 0.000 0.294 109 N C -0.768 174.831 175.510 0.147 0.000 1.562 109 N CA -0.231 52.935 53.050 0.193 0.000 0.862 109 N CB 1.476 40.024 38.487 0.101 0.000 1.691 109 N HN 0.706 nan 8.380 nan 0.000 0.572 110 A N -0.404 122.464 122.820 0.080 0.000 2.855 110 A HA 0.701 5.021 4.320 0.000 0.000 0.301 110 A C 0.601 178.209 177.584 0.040 0.000 1.076 110 A CA 0.202 52.277 52.037 0.063 0.000 1.004 110 A CB -0.789 18.239 19.000 0.047 0.000 1.152 110 A HN 1.418 nan 8.150 nan 0.000 0.531 111 G N -0.125 108.690 108.800 0.026 0.000 2.479 111 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 111 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 111 G C -3.418 171.482 174.900 -0.000 0.000 1.295 111 G CA -0.880 44.225 45.100 0.009 0.000 0.922 111 G HN 0.133 nan 8.290 nan 0.000 0.582 112 P HA 0.185 nan 4.420 nan 0.000 0.264 112 P C 0.197 177.511 177.300 0.023 0.000 1.183 112 P CA 0.554 63.677 63.100 0.039 0.000 0.763 112 P CB 0.180 31.908 31.700 0.047 0.000 0.807 113 N N 0.413 119.122 118.700 0.015 0.000 2.725 113 N HA -0.138 4.603 4.740 0.000 0.000 0.251 113 N C -0.198 175.284 175.510 -0.046 0.000 1.031 113 N CA 1.570 54.602 53.050 -0.029 0.000 0.720 113 N CB -1.933 36.555 38.487 0.002 0.000 0.930 113 N HN 0.569 nan 8.380 nan 0.000 0.543 114 T N -3.920 110.594 114.554 -0.066 0.000 3.442 114 T HA 0.153 4.503 4.350 0.000 0.000 0.295 114 T C 0.164 174.813 174.700 -0.085 0.000 1.007 114 T CA -0.676 61.396 62.100 -0.047 0.000 0.962 114 T CB 0.308 69.175 68.868 -0.000 0.000 1.187 114 T HN 0.072 nan 8.240 nan 0.000 0.490 115 N N 1.407 119.947 118.700 -0.267 0.000 2.458 115 N HA 0.359 5.099 4.740 0.000 0.000 0.258 115 N C 0.703 176.143 175.510 -0.117 0.000 1.219 115 N CA 0.494 53.334 53.050 -0.350 0.000 0.902 115 N CB 1.565 39.425 38.487 -1.044 0.000 1.076 115 N HN 0.586 nan 8.380 nan 0.000 0.455 116 G N 0.322 109.174 108.800 0.087 0.000 3.054 116 G HA2 0.094 4.054 3.960 0.000 0.000 0.201 116 G HA3 0.094 4.054 3.960 0.000 0.000 0.201 116 G C 0.535 175.600 174.900 0.275 0.000 1.694 116 G CA -0.020 45.192 45.100 0.187 0.000 0.742 116 G HN 0.521 nan 8.290 nan 0.000 0.790 117 S N -0.840 114.987 115.700 0.212 0.000 2.578 117 S HA 0.282 4.752 4.470 0.000 0.000 0.228 117 S C 0.578 175.514 174.600 0.559 0.000 1.022 117 S CA -0.158 58.260 58.200 0.364 0.000 0.967 117 S CB 0.237 63.552 63.200 0.191 0.000 0.914 117 S HN 0.406 nan 8.310 nan 0.000 0.515 118 Q N 1.338 121.357 119.800 0.365 0.000 2.314 118 Q HA 0.541 4.881 4.340 0.000 0.000 0.258 118 Q C -0.778 175.547 176.000 0.542 0.000 0.954 118 Q CA -0.282 55.754 55.803 0.387 0.000 0.890 118 Q CB 0.675 29.545 28.738 0.219 0.000 1.210 118 Q HN 0.649 nan 8.270 nan 0.000 0.410 119 F N 0.192 120.376 119.950 0.391 0.000 2.692 119 F HA 0.808 5.335 4.527 0.000 0.000 0.320 119 F C -1.346 174.684 175.800 0.383 0.000 1.123 119 F CA -1.777 56.466 58.000 0.405 0.000 0.961 119 F CB 1.067 40.371 39.000 0.506 0.000 1.383 119 F HN 0.407 nan 8.300 nan 0.000 0.483 120 F N -0.289 119.786 119.950 0.208 0.000 2.613 120 F HA 0.819 5.346 4.527 0.000 0.000 0.310 120 F C -2.200 173.675 175.800 0.125 0.000 1.085 120 F CA -1.792 56.213 58.000 0.008 0.000 0.945 120 F CB 1.596 40.506 39.000 -0.151 0.000 1.298 120 F HN 0.544 nan 8.300 nan 0.000 0.455 121 L N 2.991 124.334 121.223 0.199 0.000 2.305 121 L HA 0.503 4.843 4.340 0.000 0.000 0.284 121 L C -0.674 176.251 176.870 0.091 0.000 1.013 121 L CA -0.699 54.188 54.840 0.078 0.000 0.819 121 L CB 1.445 43.568 42.059 0.107 0.000 1.227 121 L HN 0.807 nan 8.230 nan 0.000 0.417 122 C N 1.275 120.625 119.300 0.084 0.000 2.601 122 C HA 0.280 4.740 4.460 0.000 0.000 0.409 122 C C 1.719 176.746 174.990 0.061 0.000 1.293 122 C CA -0.266 58.822 59.018 0.118 0.000 2.101 122 C CB 0.773 28.596 27.740 0.139 0.000 2.639 122 C HN 0.913 nan 8.230 nan 0.000 0.592 123 T N -1.464 113.137 114.554 0.079 0.000 3.044 123 T HA 0.355 4.705 4.350 0.000 0.000 0.260 123 T C 0.065 174.812 174.700 0.078 0.000 1.019 123 T CA 0.238 62.373 62.100 0.058 0.000 0.921 123 T CB -0.411 68.484 68.868 0.045 0.000 1.053 123 T HN 0.860 nan 8.240 nan 0.000 0.533 124 V N -2.487 117.492 119.914 0.108 0.000 3.226 124 V HA 0.626 4.746 4.120 0.000 0.000 0.304 124 V C -0.949 175.192 176.094 0.077 0.000 1.336 124 V CA -1.924 60.437 62.300 0.102 0.000 1.066 124 V CB 1.849 33.759 31.823 0.145 0.000 1.087 124 V HN 0.209 nan 8.190 nan 0.000 0.451 125 K N 1.382 121.819 120.400 0.061 0.000 2.383 125 K HA 0.428 4.748 4.320 0.000 0.000 0.286 125 K C 0.142 176.689 176.600 -0.088 0.000 1.051 125 K CA 0.656 56.957 56.287 0.023 0.000 0.974 125 K CB 0.676 33.203 32.500 0.046 0.000 0.968 125 K HN 1.130 nan 8.250 nan 0.000 0.475 126 T N 1.797 116.186 114.554 -0.274 0.000 3.444 126 T HA 0.084 4.434 4.350 0.000 0.000 0.265 126 T C 0.801 174.984 174.700 -0.863 0.000 1.537 126 T CA -0.773 60.712 62.100 -1.024 0.000 1.530 126 T CB 0.544 68.828 68.868 -0.974 0.000 0.958 126 T HN 0.752 nan 8.240 nan 0.000 0.684 127 E N 1.423 121.430 120.200 -0.323 0.000 2.265 127 E HA -0.195 4.155 4.350 0.000 0.000 0.196 127 E C 1.292 177.874 176.600 -0.029 0.000 0.996 127 E CA 0.904 57.270 56.400 -0.056 0.000 0.832 127 E CB -0.650 29.099 29.700 0.081 0.000 0.756 127 E HN 0.970 nan 8.360 nan 0.000 0.491 128 W N 1.012 122.300 121.300 -0.019 0.000 2.848 128 W HA 0.196 4.856 4.660 0.000 0.000 0.241 128 W C 1.368 177.870 176.519 -0.029 0.000 1.289 128 W CA 0.012 57.338 57.345 -0.032 0.000 1.396 128 W CB -0.449 28.971 29.460 -0.067 0.000 1.138 128 W HN -0.101 nan 8.180 nan 0.000 0.677 129 L N 0.757 121.726 121.223 -0.423 0.000 2.585 129 L HA 0.132 4.472 4.340 0.000 0.000 0.226 129 L C 0.338 177.214 176.870 0.010 0.000 1.113 129 L CA -0.222 54.446 54.840 -0.286 0.000 0.876 129 L CB -0.618 40.957 42.059 -0.807 0.000 1.072 129 L HN -0.255 nan 8.230 nan 0.000 0.468 130 D N 1.295 121.758 120.400 0.105 0.000 2.533 130 D HA 0.189 4.830 4.640 0.000 0.000 0.236 130 D C 1.304 177.605 176.300 0.002 0.000 1.137 130 D CA 1.466 55.603 54.000 0.227 0.000 0.867 130 D CB 0.921 41.816 40.800 0.158 0.000 1.170 130 D HN 0.296 nan 8.370 nan 0.000 0.474 131 G N 2.334 111.026 108.800 -0.179 0.000 2.184 131 G HA2 -0.386 3.575 3.960 0.000 0.000 0.264 131 G HA3 -0.386 3.575 3.960 0.000 0.000 0.264 131 G C 0.964 175.143 174.900 -1.203 0.000 0.975 131 G CA 0.787 45.407 45.100 -0.799 0.000 0.642 131 G HN 0.557 nan 8.290 nan 0.000 0.536 132 K N -0.843 119.230 120.400 -0.544 0.000 2.511 132 K HA 0.234 4.555 4.320 0.000 0.000 0.209 132 K C 0.378 176.883 176.600 -0.158 0.000 1.301 132 K CA -0.091 55.990 56.287 -0.343 0.000 0.967 132 K CB 0.731 33.164 32.500 -0.112 0.000 1.109 132 K HN 0.504 nan 8.250 nan 0.000 0.561 133 H N 0.567 119.869 119.070 0.386 0.000 2.600 133 H HA 0.269 4.825 4.556 0.000 0.000 0.357 133 H C -0.890 174.815 175.328 0.628 0.000 1.106 133 H CA -0.850 55.530 56.048 0.552 0.000 1.193 133 H CB 2.382 32.520 29.762 0.627 0.000 1.594 133 H HN -0.239 nan 8.280 nan 0.000 0.526 134 V N 4.185 124.417 119.914 0.530 0.000 2.427 134 V HA 0.007 4.127 4.120 0.000 0.000 0.268 134 V C 0.548 176.814 176.094 0.285 0.000 1.046 134 V CA -0.436 62.051 62.300 0.312 0.000 0.970 134 V CB 0.823 32.699 31.823 0.089 0.000 1.001 134 V HN 0.422 nan 8.190 nan 0.000 0.476 135 V N 7.309 127.297 119.914 0.122 0.000 2.508 135 V HA 0.195 4.315 4.120 0.000 0.000 0.281 135 V C 0.518 176.685 176.094 0.122 0.000 1.041 135 V CA 0.183 62.450 62.300 -0.056 0.000 1.016 135 V CB 0.525 32.217 31.823 -0.219 0.000 0.984 135 V HN 0.922 nan 8.190 nan 0.000 0.478 136 F N 2.101 121.984 119.950 -0.110 0.000 2.825 136 F HA 0.828 5.355 4.527 0.000 0.000 0.322 136 F C 0.505 176.039 175.800 -0.442 0.000 1.127 136 F CA -0.119 57.825 58.000 -0.094 0.000 1.164 136 F CB 0.220 39.161 39.000 -0.097 0.000 1.101 136 F HN 0.577 nan 8.300 nan 0.000 0.529 137 G N 1.108 109.298 108.800 -1.017 0.000 2.428 137 G HA2 0.599 4.559 3.960 0.000 0.000 0.304 137 G HA3 0.599 4.559 3.960 0.000 0.000 0.304 137 G C -1.901 172.446 174.900 -0.921 0.000 1.303 137 G CA -0.842 43.415 45.100 -1.404 0.000 0.825 137 G HN 0.511 nan 8.290 nan 0.000 0.484 138 R N -1.590 118.511 120.500 -0.665 0.000 2.663 138 R HA 0.679 5.020 4.340 0.000 0.000 0.267 138 R C -1.469 174.678 176.300 -0.255 0.000 1.038 138 R CA -0.906 54.990 56.100 -0.340 0.000 0.886 138 R CB 1.410 31.632 30.300 -0.130 0.000 1.249 138 R HN 0.501 nan 8.270 nan 0.000 0.463 139 V N 2.486 122.296 119.914 -0.174 0.000 2.572 139 V HA 0.081 4.201 4.120 0.000 0.000 0.291 139 V C 1.101 177.150 176.094 -0.075 0.000 1.039 139 V CA 0.314 62.544 62.300 -0.117 0.000 1.055 139 V CB 1.358 33.134 31.823 -0.078 0.000 0.969 139 V HN 0.737 nan 8.190 nan 0.000 0.482 140 V N 1.047 120.926 119.914 -0.058 0.000 3.548 140 V HA 0.490 4.611 4.120 0.000 0.000 0.279 140 V C 0.367 176.451 176.094 -0.018 0.000 1.446 140 V CA 0.178 62.459 62.300 -0.032 0.000 1.023 140 V CB -0.135 31.673 31.823 -0.024 0.000 0.820 140 V HN 0.834 nan 8.190 nan 0.000 0.438 141 E N 0.122 120.313 120.200 -0.016 0.000 2.383 141 E HA 0.614 4.964 4.350 0.000 0.000 0.275 141 E C 0.361 176.963 176.600 0.004 0.000 0.918 141 E CA -0.563 55.835 56.400 -0.005 0.000 0.764 141 E CB 1.855 31.554 29.700 -0.001 0.000 1.252 141 E HN 0.397 nan 8.360 nan 0.000 0.449 142 G N 1.106 109.911 108.800 0.009 0.000 2.136 142 G HA2 -0.274 3.687 3.960 0.000 0.000 0.242 142 G HA3 -0.274 3.687 3.960 0.000 0.000 0.242 142 G C 0.540 175.448 174.900 0.013 0.000 0.989 142 G CA 0.391 45.503 45.100 0.020 0.000 0.682 142 G HN 0.458 nan 8.290 nan 0.000 0.522 143 L N 1.410 122.633 121.223 0.001 0.000 2.191 143 L HA 0.036 4.376 4.340 0.000 0.000 0.212 143 L C 2.623 179.491 176.870 -0.004 0.000 1.103 143 L CA 2.846 57.683 54.840 -0.004 0.000 0.769 143 L CB -0.267 41.787 42.059 -0.007 0.000 0.908 143 L HN 0.512 nan 8.230 nan 0.000 0.438 144 D N -1.358 119.043 120.400 0.001 0.000 2.178 144 D HA -0.178 4.462 4.640 0.000 0.000 0.201 144 D C 1.916 178.216 176.300 0.001 0.000 0.980 144 D CA 1.554 55.554 54.000 0.001 0.000 0.842 144 D CB -0.651 40.152 40.800 0.005 0.000 0.948 144 D HN 0.331 nan 8.370 nan 0.000 0.472 145 V N 0.958 120.877 119.914 0.009 0.000 2.453 145 V HA -0.181 3.939 4.120 0.000 0.000 0.247 145 V C 2.933 179.017 176.094 -0.017 0.000 1.048 145 V CA 0.849 63.158 62.300 0.014 0.000 1.049 145 V CB -0.243 31.609 31.823 0.048 0.000 0.672 145 V HN 0.092 nan 8.190 nan 0.000 0.457 146 V N -0.075 119.823 119.914 -0.026 0.000 2.287 146 V HA -0.244 3.876 4.120 0.000 0.000 0.248 146 V C 2.656 178.703 176.094 -0.078 0.000 1.053 146 V CA 1.770 64.026 62.300 -0.073 0.000 1.027 146 V CB -0.717 31.076 31.823 -0.049 0.000 0.646 146 V HN 0.459 nan 8.190 nan 0.000 0.447 147 K N 0.532 120.907 120.400 -0.041 0.000 2.063 147 K HA -0.115 4.205 4.320 0.000 0.000 0.208 147 K C 2.280 178.860 176.600 -0.035 0.000 1.048 147 K CA 1.690 57.958 56.287 -0.031 0.000 0.928 147 K CB -0.973 31.519 32.500 -0.013 0.000 0.713 147 K HN 0.500 nan 8.250 nan 0.000 0.442 148 A N 1.003 123.805 122.820 -0.030 0.000 1.902 148 A HA -0.114 4.206 4.320 0.000 0.000 0.217 148 A C 2.548 180.107 177.584 -0.041 0.000 1.181 148 A CA 1.606 53.629 52.037 -0.023 0.000 0.623 148 A CB -0.622 18.373 19.000 -0.009 0.000 0.818 148 A HN 0.064 nan 8.150 nan 0.000 0.443 149 V N -0.030 119.837 119.914 -0.079 0.000 2.307 149 V HA -0.258 3.862 4.120 0.000 0.000 0.245 149 V C 2.495 178.521 176.094 -0.114 0.000 1.045 149 V CA 2.206 64.431 62.300 -0.124 0.000 1.024 149 V CB -0.721 30.932 31.823 -0.284 0.000 0.651 149 V HN 0.764 nan 8.190 nan 0.000 0.449 150 E N 0.757 120.891 120.200 -0.110 0.000 2.171 150 E HA -0.257 4.093 4.350 0.000 0.000 0.197 150 E C 2.207 178.783 176.600 -0.040 0.000 0.997 150 E CA 1.602 57.957 56.400 -0.075 0.000 0.810 150 E CB -0.130 29.539 29.700 -0.051 0.000 0.738 150 E HN 0.743 nan 8.360 nan 0.000 0.467 151 S N -0.107 115.574 115.700 -0.031 0.000 2.507 151 S HA -0.029 4.441 4.470 0.000 0.000 0.235 151 S C 1.325 175.917 174.600 -0.012 0.000 0.988 151 S CA 0.547 58.738 58.200 -0.015 0.000 0.944 151 S CB -0.034 63.160 63.200 -0.010 0.000 0.762 151 S HN 0.239 nan 8.310 nan 0.000 0.526 152 N N 1.498 120.187 118.700 -0.019 0.000 2.270 152 N HA 0.192 4.932 4.740 0.000 0.000 0.198 152 N C 0.720 176.224 175.510 -0.010 0.000 1.117 152 N CA 0.374 53.418 53.050 -0.010 0.000 0.845 152 N CB 0.586 39.069 38.487 -0.006 0.000 0.980 152 N HN 0.563 nan 8.380 nan 0.000 0.486 153 G N 0.224 109.013 108.800 -0.017 0.000 2.547 153 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 153 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 153 G C -0.190 174.709 174.900 -0.002 0.000 1.211 153 G CA -0.189 44.902 45.100 -0.015 0.000 0.950 153 G HN 0.153 nan 8.290 nan 0.000 0.504 154 S N -1.450 114.251 115.700 0.002 0.000 2.632 154 S HA 0.328 4.798 4.470 0.000 0.000 0.289 154 S C 0.695 175.304 174.600 0.015 0.000 1.115 154 S CA -0.679 57.526 58.200 0.008 0.000 0.889 154 S CB 2.101 65.306 63.200 0.008 0.000 1.116 154 S HN 0.567 nan 8.310 nan 0.000 0.486 155 Q N 0.965 120.774 119.800 0.015 0.000 2.135 155 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 155 Q C 2.085 178.098 176.000 0.022 0.000 0.981 155 Q CA 1.899 57.714 55.803 0.020 0.000 0.856 155 Q CB -0.345 28.398 28.738 0.009 0.000 0.902 155 Q HN 0.936 nan 8.270 nan 0.000 0.425 156 S N -1.534 114.175 115.700 0.015 0.000 2.555 156 S HA 0.054 4.524 4.470 0.000 0.000 0.230 156 S C 1.506 176.117 174.600 0.018 0.000 0.978 156 S CA 0.699 58.908 58.200 0.016 0.000 0.934 156 S CB 0.271 63.478 63.200 0.012 0.000 0.766 156 S HN 0.576 nan 8.310 nan 0.000 0.533 157 G N 0.577 109.385 108.800 0.014 0.000 2.284 157 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 157 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 157 G C -0.009 174.890 174.900 -0.001 0.000 1.021 157 G CA 0.020 45.121 45.100 0.001 0.000 0.619 157 G HN 0.587 nan 8.290 nan 0.000 0.510 158 K N 2.401 122.808 120.400 0.011 0.000 2.379 158 K HA 0.481 4.801 4.320 0.000 0.000 0.284 158 K C -2.289 174.318 176.600 0.012 0.000 1.044 158 K CA -1.233 55.064 56.287 0.017 0.000 0.974 158 K CB 0.911 33.423 32.500 0.020 0.000 0.962 158 K HN 0.186 nan 8.250 nan 0.000 0.474 159 P HA -0.061 nan 4.420 nan 0.000 0.275 159 P C 0.655 177.965 177.300 0.017 0.000 1.228 159 P CA -0.441 62.668 63.100 0.015 0.000 0.786 159 P CB 0.837 32.554 31.700 0.029 0.000 0.927 160 V N -0.017 119.904 119.914 0.013 0.000 2.951 160 V HA 0.049 4.169 4.120 0.000 0.000 0.255 160 V C 0.513 176.617 176.094 0.016 0.000 1.088 160 V CA 1.211 63.519 62.300 0.013 0.000 1.109 160 V CB -1.274 30.554 31.823 0.009 0.000 0.724 160 V HN 0.608 nan 8.190 nan 0.000 0.471 161 K N -0.863 119.549 120.400 0.020 0.000 2.533 161 K HA 0.461 4.781 4.320 0.000 0.000 0.272 161 K C -1.709 174.912 176.600 0.035 0.000 0.985 161 K CA -0.880 55.422 56.287 0.025 0.000 0.876 161 K CB 1.201 33.715 32.500 0.022 0.000 1.452 161 K HN -0.067 nan 8.250 nan 0.000 0.439 162 D N 1.328 121.751 120.400 0.038 0.000 2.412 162 D HA 0.070 4.710 4.640 0.000 0.000 0.257 162 D C -0.552 175.787 176.300 0.065 0.000 1.217 162 D CA 0.054 54.084 54.000 0.049 0.000 0.897 162 D CB 0.221 41.045 40.800 0.039 0.000 1.132 162 D HN 0.412 nan 8.370 nan 0.000 0.493 163 C N 4.473 123.833 119.300 0.100 0.000 2.223 163 C HA 0.454 4.915 4.460 0.000 0.000 0.324 163 C C 0.551 175.659 174.990 0.198 0.000 1.196 163 C CA -0.900 58.210 59.018 0.152 0.000 1.628 163 C CB -0.935 26.908 27.740 0.172 0.000 2.229 163 C HN 0.561 nan 8.230 nan 0.000 0.486 164 M N 3.870 123.546 119.600 0.126 0.000 2.436 164 M HA 0.599 5.080 4.480 0.000 0.000 0.331 164 M C -0.775 175.549 176.300 0.039 0.000 1.135 164 M CA -0.414 54.917 55.300 0.051 0.000 0.987 164 M CB 0.899 33.514 32.600 0.025 0.000 1.687 164 M HN 0.555 nan 8.290 nan 0.000 0.445 165 I N 4.975 125.490 120.570 -0.092 0.000 2.278 165 I HA 0.129 4.299 4.170 0.000 0.000 0.300 165 I C 1.061 177.135 176.117 -0.073 0.000 1.174 165 I CA -0.207 61.009 61.300 -0.141 0.000 1.347 165 I CB 0.386 38.115 38.000 -0.450 0.000 1.473 165 I HN 0.971 nan 8.210 nan 0.000 0.595 166 A N 4.050 126.878 122.820 0.014 0.000 1.968 166 A HA -0.072 4.248 4.320 0.000 0.000 0.217 166 A C 0.777 178.376 177.584 0.025 0.000 1.169 166 A CA 1.247 53.297 52.037 0.021 0.000 0.638 166 A CB -0.058 18.974 19.000 0.053 0.000 0.812 166 A HN 0.629 nan 8.150 nan 0.000 0.446 167 D N -3.034 117.407 120.400 0.068 0.000 2.599 167 D HA 0.549 5.189 4.640 0.000 0.000 0.252 167 D C -1.107 175.222 176.300 0.048 0.000 1.232 167 D CA 0.240 54.288 54.000 0.080 0.000 0.819 167 D CB 1.947 42.863 40.800 0.193 0.000 1.401 167 D HN 0.535 nan 8.370 nan 0.000 0.429 168 C N -0.150 119.067 119.300 -0.138 0.000 3.275 168 C HA 1.089 5.549 4.460 0.000 0.000 0.340 168 C C 0.014 174.548 174.990 -0.760 0.000 1.366 168 C CA 0.037 58.727 59.018 -0.547 0.000 1.227 168 C CB 1.109 28.803 27.740 -0.077 0.000 1.512 168 C HN 0.904 nan 8.230 nan 0.000 0.461 169 G N 0.115 108.249 108.800 -1.110 0.000 2.323 169 G HA2 0.494 4.455 3.960 0.000 0.000 0.291 169 G HA3 0.494 4.455 3.960 0.000 0.000 0.291 169 G C -2.347 172.406 174.900 -0.245 0.000 1.278 169 G CA -0.180 44.661 45.100 -0.432 0.000 0.860 169 G HN 1.172 nan 8.290 nan 0.000 0.504 170 Q N -0.646 119.186 119.800 0.053 0.000 2.274 170 Q HA 0.674 5.014 4.340 0.000 0.000 0.260 170 Q C 0.194 176.332 176.000 0.230 0.000 0.974 170 Q CA -0.775 55.101 55.803 0.122 0.000 0.876 170 Q CB 1.730 30.503 28.738 0.058 0.000 1.297 170 Q HN 0.444 nan 8.270 nan 0.000 0.446 171 L N 1.524 122.872 121.223 0.208 0.000 2.286 171 L HA 0.332 4.672 4.340 0.000 0.000 0.203 171 L C 0.762 177.682 176.870 0.083 0.000 1.068 171 L CA 0.534 55.463 54.840 0.148 0.000 0.811 171 L CB 0.215 42.342 42.059 0.114 0.000 0.989 171 L HN 0.510 nan 8.230 nan 0.000 0.467 172 K N 0.000 120.442 120.400 0.070 0.000 2.780 172 K HA 0.000 4.320 4.320 0.000 0.000 0.191 172 K CA 0.000 56.315 56.287 0.046 0.000 0.838 172 K CB 0.000 32.521 32.500 0.035 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543