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 1esf_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEKSEEINEK DLRKKSELQG TALGNLKQIY YYNEKAKTEN KESHDQFLQH DATA SEQUENCE TILFKGFFTX XXXYNDLLVD FDSKDIVDKY KGKKVDLYGA YYGYQcAGGT DATA SEQUENCE PNKTAcMYGG VTLHDNNRLT EEKKVPINLW LDGKQNTVPL ETVKTNKKNV DATA SEQUENCE TVQELDLQAR RYLQEKYNLY NSDVFDGKVQ RGLIVFHTST EPSVNYDLFG DATA SEQUENCE AQGQYSNTLL RIYRDNKTIN SENMHIDIYL YTS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.411 58.200 0.351 0.000 1.107 1 S CB 0.000 63.467 63.200 0.446 0.000 0.593 2 E N 1.777 121.994 120.200 0.028 0.000 2.267 2 E HA 0.403 4.805 4.350 0.086 0.000 0.258 2 E C -0.285 176.142 176.600 -0.288 0.000 1.074 2 E CA -0.871 55.438 56.400 -0.151 0.000 0.915 2 E CB 0.757 30.294 29.700 -0.271 0.000 1.186 2 E HN 0.372 nan 8.360 nan 0.000 0.439 3 K N 0.928 121.172 120.400 -0.260 0.000 2.339 3 K HA 0.087 4.458 4.320 0.086 0.000 0.286 3 K C 0.986 177.390 176.600 -0.327 0.000 1.050 3 K CA 0.007 56.139 56.287 -0.257 0.000 0.956 3 K CB 0.958 33.363 32.500 -0.158 0.000 0.990 3 K HN 0.349 nan 8.250 nan 0.000 0.475 4 S N 2.927 118.414 115.700 -0.353 0.000 2.440 4 S HA -0.137 4.385 4.470 0.086 0.000 0.238 4 S C 1.369 175.928 174.600 -0.069 0.000 1.010 4 S CA 1.433 59.504 58.200 -0.215 0.000 0.972 4 S CB 0.074 63.198 63.200 -0.127 0.000 0.774 4 S HN 0.559 nan 8.310 nan 0.000 0.501 5 E N 1.067 121.207 120.200 -0.099 0.000 2.208 5 E HA -0.082 4.319 4.350 0.086 0.000 0.193 5 E C 1.683 178.210 176.600 -0.122 0.000 0.988 5 E CA 0.799 57.150 56.400 -0.081 0.000 0.828 5 E CB -0.524 29.138 29.700 -0.063 0.000 0.763 5 E HN 0.688 nan 8.360 nan 0.000 0.478 6 E N 0.488 120.594 120.200 -0.156 0.000 2.086 6 E HA -0.011 4.391 4.350 0.086 0.000 0.190 6 E C 2.119 178.605 176.600 -0.191 0.000 0.975 6 E CA 0.254 56.559 56.400 -0.159 0.000 0.813 6 E CB 0.075 29.680 29.700 -0.159 0.000 0.768 6 E HN 0.140 nan 8.360 nan 0.000 0.457 7 I N 2.135 122.544 120.570 -0.268 0.000 2.286 7 I HA -0.227 3.994 4.170 0.086 0.000 0.248 7 I C 2.194 178.197 176.117 -0.189 0.000 1.115 7 I CA 1.138 62.264 61.300 -0.290 0.000 1.392 7 I CB -1.162 36.492 38.000 -0.578 0.000 1.065 7 I HN 0.122 nan 8.210 nan 0.000 0.418 8 N N 1.542 120.116 118.700 -0.210 0.000 2.430 8 N HA -0.218 4.574 4.740 0.086 0.000 0.186 8 N C 1.557 176.896 175.510 -0.285 0.000 1.032 8 N CA 1.209 54.004 53.050 -0.425 0.000 0.893 8 N CB -0.018 38.184 38.487 -0.475 0.000 0.957 8 N HN 0.439 nan 8.380 nan 0.000 0.442 9 E N -0.419 119.668 120.200 -0.189 0.000 2.371 9 E HA -0.009 4.393 4.350 0.086 0.000 0.194 9 E C 0.102 176.636 176.600 -0.109 0.000 1.012 9 E CA 0.229 56.546 56.400 -0.138 0.000 0.860 9 E CB 0.173 29.805 29.700 -0.112 0.000 0.811 9 E HN 0.427 nan 8.360 nan 0.000 0.502 10 K N 2.373 122.711 120.400 -0.103 0.000 2.276 10 K HA -0.004 4.368 4.320 0.086 0.000 0.259 10 K C 0.092 176.660 176.600 -0.053 0.000 1.001 10 K CA 0.016 56.264 56.287 -0.065 0.000 0.927 10 K CB 0.259 32.730 32.500 -0.048 0.000 0.969 10 K HN 0.015 nan 8.250 nan 0.000 0.490 11 D N 2.765 123.148 120.400 -0.029 0.000 2.468 11 D HA 0.111 4.803 4.640 0.086 0.000 0.218 11 D C -0.349 175.955 176.300 0.007 0.000 1.155 11 D CA -0.209 53.779 54.000 -0.021 0.000 0.924 11 D CB 0.004 40.794 40.800 -0.016 0.000 1.029 11 D HN 0.245 nan 8.370 nan 0.000 0.515 12 L N 2.010 123.240 121.223 0.011 0.000 2.326 12 L HA 0.312 4.704 4.340 0.086 0.000 0.278 12 L C 1.190 178.095 176.870 0.059 0.000 1.092 12 L CA -0.971 53.908 54.840 0.064 0.000 0.810 12 L CB 0.832 42.946 42.059 0.091 0.000 1.153 12 L HN 0.023 nan 8.230 nan 0.000 0.439 13 R N 2.658 123.215 120.500 0.096 0.000 2.643 13 R HA 0.222 4.614 4.340 0.086 0.000 0.270 13 R C -0.302 176.021 176.300 0.038 0.000 1.061 13 R CA -0.142 56.003 56.100 0.075 0.000 1.107 13 R CB 0.338 30.708 30.300 0.117 0.000 0.999 13 R HN 0.522 nan 8.270 nan 0.000 0.460 14 K N 1.433 121.804 120.400 -0.048 0.000 2.095 14 K HA 0.153 4.525 4.320 0.086 0.000 0.252 14 K C 1.083 177.503 176.600 -0.300 0.000 0.977 14 K CA -0.581 55.600 56.287 -0.177 0.000 0.900 14 K CB 1.442 33.865 32.500 -0.127 0.000 1.060 14 K HN 0.366 nan 8.250 nan 0.000 0.449 15 K N 0.844 120.882 120.400 -0.603 0.000 2.097 15 K HA -0.147 4.225 4.320 0.086 0.000 0.206 15 K C 1.523 178.013 176.600 -0.184 0.000 1.049 15 K CA 1.932 57.884 56.287 -0.559 0.000 0.933 15 K CB -0.000 32.117 32.500 -0.637 0.000 0.717 15 K HN 0.637 nan 8.250 nan 0.000 0.442 16 S N 0.373 115.984 115.700 -0.148 0.000 2.500 16 S HA -0.099 4.423 4.470 0.086 0.000 0.239 16 S C 1.037 175.611 174.600 -0.042 0.000 0.989 16 S CA 0.906 59.063 58.200 -0.071 0.000 0.951 16 S CB -0.134 63.029 63.200 -0.062 0.000 0.759 16 S HN 0.381 nan 8.310 nan 0.000 0.523 17 E N 0.573 120.747 120.200 -0.043 0.000 2.465 17 E HA 0.247 4.649 4.350 0.086 0.000 0.191 17 E C -0.453 176.151 176.600 0.007 0.000 1.053 17 E CA -0.164 56.227 56.400 -0.014 0.000 0.869 17 E CB 0.044 29.738 29.700 -0.010 0.000 0.977 17 E HN 0.537 nan 8.360 nan 0.000 0.483 18 L N 2.654 123.888 121.223 0.018 0.000 2.283 18 L HA 0.128 4.519 4.340 0.086 0.000 0.287 18 L C 0.171 177.049 176.870 0.012 0.000 1.073 18 L CA -0.652 54.207 54.840 0.032 0.000 0.822 18 L CB 0.569 42.671 42.059 0.071 0.000 1.186 18 L HN 0.062 nan 8.230 nan 0.000 0.436 19 Q N 4.191 123.991 119.800 -0.000 0.000 2.323 19 Q HA 0.536 4.928 4.340 0.086 0.000 0.257 19 Q C 0.495 176.480 176.000 -0.026 0.000 1.022 19 Q CA 0.499 56.297 55.803 -0.009 0.000 0.919 19 Q CB 1.327 30.061 28.738 -0.007 0.000 1.220 19 Q HN 0.784 nan 8.270 nan 0.000 0.427 20 G N 2.749 111.538 108.800 -0.018 0.000 2.509 20 G HA2 -0.376 3.636 3.960 0.086 0.000 0.256 20 G HA3 -0.376 3.636 3.960 0.086 0.000 0.256 20 G C 0.596 175.472 174.900 -0.041 0.000 1.152 20 G CA 0.263 45.344 45.100 -0.031 0.000 0.951 20 G HN 1.336 nan 8.290 nan 0.000 0.559 21 T N -0.688 113.811 114.554 -0.091 0.000 3.169 21 T HA 0.565 4.967 4.350 0.086 0.000 0.250 21 T C 2.284 176.901 174.700 -0.138 0.000 1.111 21 T CA 1.460 63.495 62.100 -0.108 0.000 1.010 21 T CB 0.216 68.992 68.868 -0.153 0.000 0.984 21 T HN 1.846 nan 8.240 nan 0.000 0.537 22 A N 1.659 124.399 122.820 -0.133 0.000 1.908 22 A HA 0.075 4.447 4.320 0.086 0.000 0.218 22 A C 2.158 179.690 177.584 -0.087 0.000 1.181 22 A CA 1.366 53.325 52.037 -0.129 0.000 0.627 22 A CB -0.826 18.119 19.000 -0.092 0.000 0.818 22 A HN 0.492 nan 8.150 nan 0.000 0.445 23 L N -0.044 121.167 121.223 -0.019 0.000 2.017 23 L HA -0.020 4.372 4.340 0.086 0.000 0.208 23 L C 2.453 179.344 176.870 0.034 0.000 1.073 23 L CA 2.292 57.155 54.840 0.039 0.000 0.745 23 L CB -0.971 41.167 42.059 0.131 0.000 0.894 23 L HN 0.311 nan 8.230 nan 0.000 0.432 24 G N -1.072 107.748 108.800 0.033 0.000 2.408 24 G HA2 -0.267 3.745 3.960 0.086 0.000 0.217 24 G HA3 -0.267 3.745 3.960 0.086 0.000 0.217 24 G C 1.387 176.310 174.900 0.039 0.000 1.150 24 G CA 0.721 45.854 45.100 0.056 0.000 0.776 24 G HN 0.435 nan 8.290 nan 0.000 0.542 25 N N 0.202 118.886 118.700 -0.026 0.000 2.409 25 N HA 0.063 4.855 4.740 0.086 0.000 0.179 25 N C 2.148 177.623 175.510 -0.058 0.000 1.032 25 N CA 0.283 53.312 53.050 -0.036 0.000 0.898 25 N CB -0.036 38.399 38.487 -0.086 0.000 0.971 25 N HN 0.292 nan 8.380 nan 0.000 0.441 26 L N 0.785 121.920 121.223 -0.146 0.000 2.072 26 L HA -0.052 4.339 4.340 0.086 0.000 0.205 26 L C 2.420 179.241 176.870 -0.082 0.000 1.079 26 L CA 0.935 55.598 54.840 -0.295 0.000 0.752 26 L CB -0.216 41.279 42.059 -0.941 0.000 0.906 26 L HN 0.110 nan 8.230 nan 0.000 0.436 27 K N -0.090 120.338 120.400 0.046 0.000 2.097 27 K HA -0.258 4.114 4.320 0.086 0.000 0.206 27 K C 2.163 178.893 176.600 0.218 0.000 1.049 27 K CA 1.397 57.828 56.287 0.240 0.000 0.933 27 K CB 0.106 32.744 32.500 0.231 0.000 0.717 27 K HN 0.081 nan 8.250 nan 0.000 0.442 28 Q N 1.014 120.941 119.800 0.212 0.000 2.020 28 Q HA -0.086 4.306 4.340 0.086 0.000 0.202 28 Q C 1.899 177.975 176.000 0.127 0.000 0.982 28 Q CA 1.861 57.823 55.803 0.264 0.000 0.838 28 Q CB -0.117 28.726 28.738 0.175 0.000 0.899 28 Q HN 0.390 nan 8.270 nan 0.000 0.423 29 I N -0.912 119.665 120.570 0.012 0.000 2.142 29 I HA -0.283 3.938 4.170 0.086 0.000 0.240 29 I C 1.288 177.272 176.117 -0.222 0.000 1.078 29 I CA 1.293 62.496 61.300 -0.162 0.000 1.343 29 I CB -0.174 37.619 38.000 -0.345 0.000 1.046 29 I HN 0.258 nan 8.210 nan 0.000 0.405 30 Y N -2.132 118.249 120.300 0.135 0.000 2.490 30 Y HA -0.075 4.532 4.550 0.095 0.000 0.281 30 Y C 1.619 177.643 175.900 0.207 0.000 1.174 30 Y CA 0.513 58.725 58.100 0.186 0.000 1.295 30 Y CB 0.012 38.631 38.460 0.265 0.000 1.062 30 Y HN 0.174 nan 8.280 nan 0.000 0.522 31 Y N -3.054 117.250 120.300 0.007 0.000 2.731 31 Y HA 0.072 4.674 4.550 0.086 0.000 0.269 31 Y C 1.004 176.720 175.900 -0.308 0.000 1.156 31 Y CA 0.086 58.069 58.100 -0.194 0.000 1.191 31 Y CB -0.161 38.074 38.460 -0.376 0.000 1.382 31 Y HN -0.048 nan 8.280 nan 0.000 0.477 32 Y N -0.195 120.150 120.300 0.076 0.000 2.503 32 Y HA 0.218 4.821 4.550 0.088 0.000 0.277 32 Y C 0.809 176.672 175.900 -0.062 0.000 1.102 32 Y CA -0.280 57.797 58.100 -0.040 0.000 1.261 32 Y CB -0.657 37.813 38.460 0.017 0.000 1.096 32 Y HN -0.076 nan 8.280 nan 0.000 0.546 33 N N 1.679 120.422 118.700 0.072 0.000 2.395 33 N HA -0.046 4.746 4.740 0.086 0.000 0.246 33 N C -0.384 175.063 175.510 -0.105 0.000 1.246 33 N CA 0.368 53.392 53.050 -0.043 0.000 0.879 33 N CB 0.301 38.730 38.487 -0.097 0.000 1.098 33 N HN 0.228 nan 8.380 nan 0.000 0.444 34 E N 0.975 121.053 120.200 -0.203 0.000 2.277 34 E HA 0.286 4.688 4.350 0.086 0.000 0.274 34 E C -0.443 175.963 176.600 -0.324 0.000 1.022 34 E CA -0.444 55.845 56.400 -0.185 0.000 0.853 34 E CB 0.926 30.564 29.700 -0.104 0.000 1.086 34 E HN 0.359 nan 8.360 nan 0.000 0.397 35 K N 0.719 121.055 120.400 -0.107 0.000 2.281 35 K HA 0.680 5.052 4.320 0.086 0.000 0.242 35 K C -1.136 175.568 176.600 0.173 0.000 0.971 35 K CA -1.137 55.117 56.287 -0.056 0.000 0.834 35 K CB 1.937 34.334 32.500 -0.173 0.000 1.181 35 K HN 0.416 nan 8.250 nan 0.000 0.435 36 A N 1.899 124.843 122.820 0.207 0.000 2.252 36 A HA 0.290 4.662 4.320 0.086 0.000 0.309 36 A C -0.496 177.047 177.584 -0.069 0.000 1.285 36 A CA -0.284 51.851 52.037 0.164 0.000 0.900 36 A CB 0.076 19.052 19.000 -0.041 0.000 1.157 36 A HN 0.686 nan 8.150 nan 0.000 0.536 37 K N 2.900 123.265 120.400 -0.058 0.000 2.756 37 K HA 0.445 4.817 4.320 0.086 0.000 0.218 37 K C -1.333 175.252 176.600 -0.026 0.000 1.057 37 K CA -0.093 56.096 56.287 -0.163 0.000 1.056 37 K CB 0.921 33.217 32.500 -0.340 0.000 1.235 37 K HN 0.725 nan 8.250 nan 0.000 0.547 38 T N 1.272 115.840 114.554 0.024 0.000 2.900 38 T HA 0.384 4.786 4.350 0.086 0.000 0.303 38 T C -1.222 173.503 174.700 0.043 0.000 1.142 38 T CA -1.110 60.999 62.100 0.014 0.000 1.007 38 T CB 1.893 70.735 68.868 -0.044 0.000 1.156 38 T HN 0.292 nan 8.240 nan 0.000 0.490 39 E N 1.210 121.438 120.200 0.048 0.000 2.235 39 E HA 0.461 4.862 4.350 0.086 0.000 0.265 39 E C -0.406 176.223 176.600 0.048 0.000 0.940 39 E CA -1.093 55.375 56.400 0.113 0.000 0.819 39 E CB 1.214 31.016 29.700 0.171 0.000 1.206 39 E HN 0.741 nan 8.360 nan 0.000 0.409 40 N N 1.228 119.946 118.700 0.030 0.000 2.681 40 N HA -0.154 4.638 4.740 0.086 0.000 0.259 40 N C -1.396 174.071 175.510 -0.072 0.000 1.066 40 N CA 0.664 53.586 53.050 -0.213 0.000 0.717 40 N CB -0.476 37.821 38.487 -0.317 0.000 0.885 40 N HN 0.361 nan 8.380 nan 0.000 0.547 41 K N 1.078 121.494 120.400 0.027 0.000 2.395 41 K HA 0.575 4.946 4.320 0.086 0.000 0.247 41 K C -0.199 176.539 176.600 0.230 0.000 0.973 41 K CA -0.694 55.667 56.287 0.122 0.000 0.828 41 K CB 2.028 34.607 32.500 0.132 0.000 1.272 41 K HN 0.504 nan 8.250 nan 0.000 0.439 42 E N -0.498 119.870 120.200 0.280 0.000 2.372 42 E HA 0.493 4.895 4.350 0.086 0.000 0.279 42 E C -1.562 175.061 176.600 0.038 0.000 0.946 42 E CA -0.785 55.734 56.400 0.198 0.000 0.769 42 E CB 2.155 31.913 29.700 0.097 0.000 1.230 42 E HN 0.352 nan 8.360 nan 0.000 0.442 43 S N 0.702 116.295 115.700 -0.178 0.000 2.535 43 S HA 0.263 4.785 4.470 0.086 0.000 0.272 43 S C -0.749 173.683 174.600 -0.279 0.000 1.149 43 S CA -0.575 57.364 58.200 -0.436 0.000 0.888 43 S CB 0.903 63.508 63.200 -0.993 0.000 1.110 43 S HN 0.717 nan 8.310 nan 0.000 0.463 44 H N 1.621 120.589 119.070 -0.169 0.000 2.662 44 H HA 0.389 4.996 4.556 0.086 0.000 0.268 44 H C -0.862 174.401 175.328 -0.108 0.000 1.152 44 H CA -0.573 55.405 56.048 -0.116 0.000 1.072 44 H CB -0.000 29.721 29.762 -0.068 0.000 1.660 44 H HN 0.435 nan 8.280 nan 0.000 0.584 45 D N 1.824 122.118 120.400 -0.178 0.000 2.329 45 D HA 0.289 4.981 4.640 0.086 0.000 0.246 45 D C 0.067 176.325 176.300 -0.070 0.000 1.111 45 D CA 0.039 53.975 54.000 -0.106 0.000 0.941 45 D CB 2.172 42.884 40.800 -0.148 0.000 1.169 45 D HN 0.398 nan 8.370 nan 0.000 0.441 46 Q N -0.250 119.545 119.800 -0.008 0.000 2.626 46 Q HA 0.336 4.727 4.340 0.086 0.000 0.300 46 Q C -0.725 175.337 176.000 0.104 0.000 0.988 46 Q CA -0.752 55.068 55.803 0.028 0.000 0.761 46 Q CB 2.217 30.962 28.738 0.012 0.000 1.494 46 Q HN 0.419 nan 8.270 nan 0.000 0.439 47 F N 0.082 120.007 119.950 -0.041 0.000 2.053 47 F HA 0.462 5.040 4.527 0.085 0.000 0.213 47 F C -0.681 175.117 175.800 -0.003 0.000 1.216 47 F CA -0.125 57.859 58.000 -0.026 0.000 1.287 47 F CB 0.062 39.037 39.000 -0.042 0.000 1.781 47 F HN 0.380 nan 8.300 nan 0.000 0.297 48 L N 2.189 123.062 121.223 -0.583 0.000 2.456 48 L HA 0.186 4.578 4.340 0.086 0.000 0.257 48 L C 1.602 178.422 176.870 -0.084 0.000 1.162 48 L CA 0.074 54.691 54.840 -0.371 0.000 0.808 48 L CB 1.251 43.207 42.059 -0.171 0.000 1.136 48 L HN 0.582 nan 8.230 nan 0.000 0.466 49 Q N 0.683 120.502 119.800 0.031 0.000 2.297 49 Q HA -0.195 4.197 4.340 0.086 0.000 0.208 49 Q C 1.055 177.128 176.000 0.122 0.000 0.981 49 Q CA 1.551 57.393 55.803 0.064 0.000 0.876 49 Q CB -0.244 28.528 28.738 0.057 0.000 0.921 49 Q HN 0.751 nan 8.270 nan 0.000 0.446 50 H N 0.152 119.269 119.070 0.078 0.000 2.519 50 H HA 0.265 4.872 4.556 0.085 0.000 0.289 50 H C -0.182 175.321 175.328 0.292 0.000 1.040 50 H CA 0.489 56.636 56.048 0.164 0.000 1.165 50 H CB -0.206 29.656 29.762 0.166 0.000 1.462 50 H HN 0.259 nan 8.280 nan 0.000 0.555 51 T N -1.412 113.050 114.554 -0.154 0.000 2.916 51 T HA 0.669 5.071 4.350 0.086 0.000 0.292 51 T C -0.332 174.442 174.700 0.124 0.000 1.064 51 T CA -0.906 61.184 62.100 -0.018 0.000 1.011 51 T CB 2.373 71.162 68.868 -0.132 0.000 1.152 51 T HN 0.157 nan 8.240 nan 0.000 0.510 52 I N 1.540 122.221 120.570 0.186 0.000 2.533 52 I HA 0.456 4.678 4.170 0.086 0.000 0.290 52 I C -1.358 174.748 176.117 -0.018 0.000 1.056 52 I CA -1.188 60.152 61.300 0.067 0.000 1.057 52 I CB 2.164 40.232 38.000 0.115 0.000 1.240 52 I HN 0.563 nan 8.210 nan 0.000 0.423 53 L N 6.949 128.091 121.223 -0.135 0.000 2.280 53 L HA 0.531 4.923 4.340 0.086 0.000 0.287 53 L C -1.445 175.267 176.870 -0.263 0.000 1.023 53 L CA 0.178 54.952 54.840 -0.110 0.000 0.819 53 L CB 0.651 42.685 42.059 -0.043 0.000 1.212 53 L HN 0.274 nan 8.230 nan 0.000 0.420 54 F N 4.598 124.495 119.950 -0.089 0.000 2.334 54 F HA 0.393 4.971 4.527 0.086 0.000 0.365 54 F C 0.617 176.401 175.800 -0.028 0.000 1.124 54 F CA -0.501 57.463 58.000 -0.061 0.000 1.166 54 F CB 0.401 39.344 39.000 -0.095 0.000 1.355 54 F HN 0.360 nan 8.300 nan 0.000 0.532 55 K N 1.744 122.172 120.400 0.047 0.000 2.412 55 K HA 0.343 4.715 4.320 0.086 0.000 0.284 55 K C 1.046 177.691 176.600 0.075 0.000 1.046 55 K CA 0.490 56.802 56.287 0.042 0.000 0.999 55 K CB 0.461 32.953 32.500 -0.014 0.000 0.941 55 K HN 0.883 nan 8.250 nan 0.000 0.474 56 G N 3.148 112.002 108.800 0.091 0.000 2.198 56 G HA2 -0.315 3.697 3.960 0.086 0.000 0.260 56 G HA3 -0.315 3.697 3.960 0.086 0.000 0.260 56 G C 0.440 175.374 174.900 0.057 0.000 1.025 56 G CA 0.295 45.442 45.100 0.078 0.000 0.769 56 G HN 0.734 nan 8.290 nan 0.000 0.507 57 F N 0.226 120.115 119.950 -0.102 0.000 2.161 57 F HA 0.246 4.826 4.527 0.087 0.000 0.300 57 F C 1.207 176.768 175.800 -0.397 0.000 1.089 57 F CA 0.969 58.781 58.000 -0.315 0.000 1.282 57 F CB -0.055 38.597 39.000 -0.580 0.000 1.010 57 F HN 0.120 nan 8.300 nan 0.000 0.485 58 F N 0.532 120.501 119.950 0.032 0.000 2.404 58 F HA 0.415 4.993 4.527 0.085 0.000 0.345 58 F C 0.685 176.444 175.800 -0.068 0.000 1.110 58 F CA -0.217 57.760 58.000 -0.040 0.000 1.130 58 F CB 1.057 40.109 39.000 0.087 0.000 1.129 58 F HN -0.288 nan 8.300 nan 0.000 0.500 65 N N -1.448 117.423 118.700 0.284 0.000 2.239 65 N HA 0.173 4.965 4.740 0.086 0.000 0.208 65 N C -0.757 174.992 175.510 0.399 0.000 1.200 65 N CA 0.067 53.319 53.050 0.337 0.000 0.895 65 N CB 0.846 39.434 38.487 0.167 0.000 1.085 65 N HN 0.332 nan 8.380 nan 0.000 0.500 66 D N 0.547 121.148 120.400 0.334 0.000 2.252 66 D HA 0.390 5.082 4.640 0.086 0.000 0.245 66 D C -1.093 175.310 176.300 0.172 0.000 1.009 66 D CA -0.395 53.728 54.000 0.205 0.000 0.870 66 D CB 2.459 43.302 40.800 0.071 0.000 1.251 66 D HN 0.038 nan 8.370 nan 0.000 0.460 67 L N 2.020 123.237 121.223 -0.011 0.000 2.349 67 L HA 0.464 4.855 4.340 0.086 0.000 0.278 67 L C -1.676 175.096 176.870 -0.163 0.000 0.996 67 L CA -0.780 53.914 54.840 -0.243 0.000 0.825 67 L CB 1.407 42.938 42.059 -0.881 0.000 1.243 67 L HN 0.253 nan 8.230 nan 0.000 0.412 68 L N 6.421 127.511 121.223 -0.221 0.000 2.265 68 L HA 0.646 5.038 4.340 0.086 0.000 0.289 68 L C -1.041 175.700 176.870 -0.215 0.000 1.033 68 L CA -0.183 54.555 54.840 -0.170 0.000 0.814 68 L CB 1.536 43.467 42.059 -0.213 0.000 1.203 68 L HN 0.417 nan 8.230 nan 0.000 0.423 69 V N 4.487 124.332 119.914 -0.116 0.000 2.427 69 V HA 0.430 4.602 4.120 0.086 0.000 0.286 69 V C -0.335 175.609 176.094 -0.249 0.000 1.034 69 V CA -0.680 61.484 62.300 -0.228 0.000 0.893 69 V CB 1.496 33.212 31.823 -0.177 0.000 0.982 69 V HN 0.695 nan 8.190 nan 0.000 0.452 70 D N 3.031 123.215 120.400 -0.360 0.000 2.278 70 D HA 0.526 5.218 4.640 0.086 0.000 0.245 70 D C -1.209 174.962 176.300 -0.215 0.000 1.052 70 D CA -0.132 53.773 54.000 -0.159 0.000 0.834 70 D CB 1.639 42.443 40.800 0.006 0.000 1.194 70 D HN 0.256 nan 8.370 nan 0.000 0.481 71 F N 0.850 120.939 119.950 0.232 0.000 2.613 71 F HA 0.220 4.798 4.527 0.086 0.000 0.342 71 F C 1.623 177.604 175.800 0.302 0.000 1.066 71 F CA -0.848 57.304 58.000 0.254 0.000 1.002 71 F CB 0.790 39.916 39.000 0.210 0.000 1.319 71 F HN 0.168 nan 8.300 nan 0.000 0.495 72 D N -0.291 120.366 120.400 0.430 0.000 2.219 72 D HA 0.015 4.707 4.640 0.086 0.000 0.205 72 D C 0.279 176.722 176.300 0.239 0.000 0.970 72 D CA 1.275 55.436 54.000 0.268 0.000 0.851 72 D CB 0.173 41.094 40.800 0.202 0.000 0.943 72 D HN 0.428 nan 8.370 nan 0.000 0.488 73 S N -2.400 113.475 115.700 0.292 0.000 2.636 73 S HA 0.226 4.748 4.470 0.086 0.000 0.266 73 S C 0.382 175.092 174.600 0.184 0.000 1.147 73 S CA -0.879 57.447 58.200 0.211 0.000 0.815 73 S CB 1.740 65.010 63.200 0.117 0.000 1.119 73 S HN -0.123 nan 8.310 nan 0.000 0.470 74 K N 0.169 120.644 120.400 0.126 0.000 2.148 74 K HA -0.108 4.264 4.320 0.086 0.000 0.204 74 K C 0.822 177.423 176.600 0.002 0.000 1.050 74 K CA 1.954 58.279 56.287 0.064 0.000 0.942 74 K CB -0.511 32.018 32.500 0.048 0.000 0.724 74 K HN 0.585 nan 8.250 nan 0.000 0.446 75 D N 0.758 121.163 120.400 0.010 0.000 2.149 75 D HA -0.159 4.532 4.640 0.086 0.000 0.198 75 D C 1.753 178.018 176.300 -0.059 0.000 0.990 75 D CA 1.130 55.118 54.000 -0.021 0.000 0.839 75 D CB -0.018 40.783 40.800 0.001 0.000 0.948 75 D HN 0.315 nan 8.370 nan 0.000 0.460 76 I N -0.161 120.387 120.570 -0.036 0.000 2.277 76 I HA -0.171 4.051 4.170 0.086 0.000 0.243 76 I C 2.339 178.272 176.117 -0.307 0.000 1.094 76 I CA 0.348 61.593 61.300 -0.093 0.000 1.393 76 I CB -0.209 37.835 38.000 0.074 0.000 1.078 76 I HN -0.126 nan 8.210 nan 0.000 0.417 77 V N 1.157 120.871 119.914 -0.334 0.000 2.317 77 V HA -0.349 3.823 4.120 0.086 0.000 0.251 77 V C 2.093 178.045 176.094 -0.238 0.000 1.065 77 V CA 2.090 64.156 62.300 -0.391 0.000 1.049 77 V CB -0.689 31.042 31.823 -0.154 0.000 0.651 77 V HN 0.441 nan 8.190 nan 0.000 0.450 78 D N -0.220 120.073 120.400 -0.179 0.000 2.221 78 D HA -0.156 4.536 4.640 0.086 0.000 0.204 78 D C 2.156 178.325 176.300 -0.217 0.000 0.982 78 D CA 1.058 54.968 54.000 -0.151 0.000 0.857 78 D CB -0.154 40.580 40.800 -0.109 0.000 0.934 78 D HN 0.494 nan 8.370 nan 0.000 0.475 79 K N -0.359 119.812 120.400 -0.380 0.000 2.365 79 K HA -0.092 4.279 4.320 0.086 0.000 0.199 79 K C 1.052 177.246 176.600 -0.676 0.000 1.045 79 K CA 0.669 56.612 56.287 -0.574 0.000 0.962 79 K CB 0.191 32.186 32.500 -0.840 0.000 0.759 79 K HN 0.319 nan 8.250 nan 0.000 0.469 80 Y N 0.299 120.544 120.300 -0.091 0.000 2.430 80 Y HA 0.212 4.814 4.550 0.085 0.000 0.254 80 Y C 0.430 176.324 175.900 -0.011 0.000 1.088 80 Y CA -0.640 57.443 58.100 -0.029 0.000 1.267 80 Y CB 0.340 38.791 38.460 -0.015 0.000 1.204 80 Y HN -0.242 nan 8.280 nan 0.000 0.515 81 K N 1.118 121.545 120.400 0.044 0.000 2.436 81 K HA 0.266 4.638 4.320 0.086 0.000 0.282 81 K C 1.025 177.654 176.600 0.050 0.000 1.044 81 K CA 1.115 57.424 56.287 0.036 0.000 1.028 81 K CB -0.135 32.361 32.500 -0.007 0.000 0.919 81 K HN 0.546 nan 8.250 nan 0.000 0.474 82 G N 2.912 111.768 108.800 0.094 0.000 2.179 82 G HA2 -0.214 3.798 3.960 0.086 0.000 0.260 82 G HA3 -0.214 3.798 3.960 0.086 0.000 0.260 82 G C -0.055 174.903 174.900 0.097 0.000 0.977 82 G CA 0.075 45.247 45.100 0.120 0.000 0.641 82 G HN 0.485 nan 8.290 nan 0.000 0.533 83 K N -0.227 120.238 120.400 0.108 0.000 2.177 83 K HA 0.640 5.012 4.320 0.086 0.000 0.238 83 K C 0.088 176.775 176.600 0.146 0.000 1.015 83 K CA -1.034 55.323 56.287 0.117 0.000 0.922 83 K CB 0.879 33.459 32.500 0.134 0.000 1.127 83 K HN 0.068 nan 8.250 nan 0.000 0.469 84 K N 1.056 121.537 120.400 0.135 0.000 2.258 84 K HA 0.257 4.628 4.320 0.086 0.000 0.284 84 K C -0.723 176.000 176.600 0.206 0.000 1.051 84 K CA -0.390 55.971 56.287 0.123 0.000 0.923 84 K CB 0.455 32.988 32.500 0.055 0.000 1.046 84 K HN 0.466 nan 8.250 nan 0.000 0.474 85 V N -0.473 119.566 119.914 0.208 0.000 3.040 85 V HA 0.659 4.831 4.120 0.086 0.000 0.312 85 V C -0.944 175.254 176.094 0.174 0.000 1.115 85 V CA -1.004 61.427 62.300 0.218 0.000 0.998 85 V CB 2.277 34.235 31.823 0.225 0.000 1.042 85 V HN 0.576 nan 8.190 nan 0.000 0.433 86 D N 1.720 122.204 120.400 0.141 0.000 2.269 86 D HA 0.797 5.489 4.640 0.086 0.000 0.244 86 D C -0.987 175.331 176.300 0.030 0.000 0.992 86 D CA -0.055 54.012 54.000 0.112 0.000 0.894 86 D CB 2.222 43.096 40.800 0.124 0.000 1.248 86 D HN 0.526 nan 8.370 nan 0.000 0.468 87 L N 1.710 122.939 121.223 0.010 0.000 2.385 87 L HA 0.413 4.805 4.340 0.086 0.000 0.273 87 L C -1.273 175.627 176.870 0.050 0.000 0.990 87 L CA -0.791 54.022 54.840 -0.045 0.000 0.821 87 L CB 1.698 43.631 42.059 -0.209 0.000 1.279 87 L HN 0.266 nan 8.230 nan 0.000 0.412 88 Y N 2.172 122.422 120.300 -0.084 0.000 2.294 88 Y HA 0.722 5.325 4.550 0.088 0.000 0.329 88 Y C -0.242 175.606 175.900 -0.087 0.000 1.135 88 Y CA -0.705 57.362 58.100 -0.056 0.000 1.213 88 Y CB 1.617 40.053 38.460 -0.040 0.000 1.141 88 Y HN 0.613 nan 8.280 nan 0.000 0.446 89 G N 1.919 110.774 108.800 0.092 0.000 2.550 89 G HA2 0.655 4.666 3.960 0.086 0.000 0.293 89 G HA3 0.655 4.666 3.960 0.086 0.000 0.293 89 G C -1.918 172.995 174.900 0.021 0.000 1.402 89 G CA -0.360 44.772 45.100 0.054 0.000 0.784 89 G HN 0.820 nan 8.290 nan 0.000 0.482 90 A N -0.523 122.309 122.820 0.021 0.000 2.305 90 A HA 0.824 5.195 4.320 0.086 0.000 0.322 90 A C -0.572 177.063 177.584 0.085 0.000 1.187 90 A CA -0.551 51.483 52.037 -0.004 0.000 0.825 90 A CB 0.346 19.322 19.000 -0.039 0.000 1.164 90 A HN 1.637 nan 8.150 nan 0.000 0.498 91 Y N 0.133 120.441 120.300 0.012 0.000 2.621 91 Y HA 0.825 5.427 4.550 0.087 0.000 0.334 91 Y C -0.576 175.354 175.900 0.050 0.000 1.074 91 Y CA -1.608 56.462 58.100 -0.051 0.000 1.149 91 Y CB 0.857 39.229 38.460 -0.147 0.000 1.302 91 Y HN 0.811 nan 8.280 nan 0.000 0.501 92 Y N -1.973 118.389 120.300 0.103 0.000 2.644 92 Y HA 0.811 5.413 4.550 0.087 0.000 0.338 92 Y C 0.128 176.022 175.900 -0.009 0.000 1.119 92 Y CA -1.200 56.936 58.100 0.061 0.000 1.060 92 Y CB 1.671 40.169 38.460 0.063 0.000 1.294 92 Y HN 0.820 nan 8.280 nan 0.000 0.472 93 G N -0.660 108.310 108.800 0.284 0.000 2.728 93 G HA2 -0.032 3.980 3.960 0.086 0.000 0.203 93 G HA3 -0.032 3.980 3.960 0.086 0.000 0.203 93 G C -0.855 174.216 174.900 0.284 0.000 1.073 93 G CA -0.036 45.176 45.100 0.186 0.000 0.778 93 G HN 0.587 nan 8.290 nan 0.000 0.553 94 Y N 2.609 123.059 120.300 0.251 0.000 2.569 94 Y HA 0.266 4.867 4.550 0.085 0.000 0.332 94 Y C 1.079 177.078 175.900 0.166 0.000 1.120 94 Y CA -0.161 58.016 58.100 0.128 0.000 1.416 94 Y CB 0.402 38.878 38.460 0.026 0.000 1.210 94 Y HN 0.337 nan 8.280 nan 0.000 0.528 95 Q N 1.638 121.187 119.800 -0.419 0.000 2.393 95 Q HA -0.272 4.120 4.340 0.086 0.000 0.211 95 Q C 0.000 175.963 176.000 -0.062 0.000 0.653 95 Q CA 0.929 56.513 55.803 -0.366 0.000 1.331 95 Q CB -2.126 26.354 28.738 -0.430 0.000 1.349 95 Q HN 0.651 nan 8.270 nan 0.000 0.824 96 c N 0.881 119.470 118.600 -0.018 0.000 2.452 96 c HA 0.750 5.371 4.570 0.086 0.000 0.379 96 c C 0.585 174.584 174.090 -0.152 0.000 1.275 96 c CA 0.590 56.855 56.329 -0.107 0.000 2.056 96 c CB 0.357 42.716 42.510 -0.250 0.000 2.506 96 c HN 0.479 nan 8.230 nan 0.000 0.560 97 A N 3.799 126.490 122.820 -0.215 0.000 2.515 97 A HA 0.852 5.224 4.320 0.086 0.000 0.298 97 A C 0.392 177.577 177.584 -0.665 0.000 1.059 97 A CA 0.294 52.141 52.037 -0.316 0.000 0.698 97 A CB 1.238 20.112 19.000 -0.210 0.000 1.289 97 A HN 2.082 nan 8.150 nan 0.000 0.404 98 G N -0.041 108.261 108.800 -0.830 0.000 3.382 98 G HA2 0.377 4.389 3.960 0.086 0.000 0.214 98 G HA3 0.377 4.389 3.960 0.086 0.000 0.214 98 G C 0.653 175.219 174.900 -0.557 0.000 1.025 98 G CA 0.773 45.072 45.100 -1.335 0.000 0.869 98 G HN 1.835 nan 8.290 nan 0.000 0.458 99 G N -0.182 108.433 108.800 -0.308 0.000 3.247 99 G HA2 0.478 4.489 3.960 0.086 0.000 0.163 99 G HA3 0.478 4.489 3.960 0.086 0.000 0.163 99 G C -0.249 174.599 174.900 -0.087 0.000 1.206 99 G CA 0.557 45.575 45.100 -0.137 0.000 0.918 99 G HN 0.475 nan 8.290 nan 0.000 0.625 100 T N 3.800 118.332 114.554 -0.038 0.000 2.751 100 T HA 0.264 4.666 4.350 0.086 0.000 0.279 100 T C -2.116 172.569 174.700 -0.025 0.000 0.941 100 T CA -0.326 61.766 62.100 -0.015 0.000 1.192 100 T CB 0.441 69.317 68.868 0.014 0.000 0.883 100 T HN 0.225 nan 8.240 nan 0.000 0.534 101 P HA -0.053 nan 4.420 nan 0.000 0.261 101 P C 0.385 177.677 177.300 -0.013 0.000 1.165 101 P CA 0.343 63.422 63.100 -0.034 0.000 0.759 101 P CB 0.268 31.953 31.700 -0.024 0.000 0.772 102 N N 0.856 119.551 118.700 -0.008 0.000 2.972 102 N HA -0.188 4.604 4.740 0.086 0.000 0.225 102 N C -0.089 175.448 175.510 0.046 0.000 0.883 102 N CA 1.711 54.770 53.050 0.015 0.000 1.010 102 N CB -1.118 37.373 38.487 0.006 0.000 1.052 102 N HN 0.558 nan 8.380 nan 0.000 0.598 103 K N -0.248 120.181 120.400 0.049 0.000 2.972 103 K HA 0.271 4.643 4.320 0.086 0.000 0.209 103 K C -1.028 175.644 176.600 0.121 0.000 1.128 103 K CA 0.012 56.362 56.287 0.105 0.000 1.024 103 K CB 1.271 33.810 32.500 0.066 0.000 0.754 103 K HN 0.017 nan 8.250 nan 0.000 0.454 104 T N 0.865 115.443 114.554 0.039 0.000 2.829 104 T HA 0.590 4.992 4.350 0.086 0.000 0.280 104 T C -0.680 173.801 174.700 -0.365 0.000 0.999 104 T CA -0.654 61.382 62.100 -0.108 0.000 0.983 104 T CB 1.823 70.592 68.868 -0.165 0.000 0.968 104 T HN 0.217 nan 8.240 nan 0.000 0.446 105 A N 1.477 123.951 122.820 -0.576 0.000 2.340 105 A HA 0.746 5.118 4.320 0.086 0.000 0.331 105 A C -0.324 176.895 177.584 -0.609 0.000 1.140 105 A CA -0.599 50.887 52.037 -0.919 0.000 0.801 105 A CB 0.714 18.943 19.000 -1.284 0.000 1.234 105 A HN 0.940 nan 8.150 nan 0.000 0.469 106 c N 1.359 119.488 118.600 -0.785 0.000 2.493 106 c HA 0.860 5.482 4.570 0.086 0.000 0.326 106 c C -0.044 173.552 174.090 -0.823 0.000 1.200 106 c CA -0.340 55.462 56.329 -0.879 0.000 1.739 106 c CB 0.836 42.648 42.510 -1.163 0.000 2.300 106 c HN 0.964 nan 8.230 nan 0.000 0.500 107 M N 2.086 121.341 119.600 -0.574 0.000 2.520 107 M HA 0.558 5.090 4.480 0.086 0.000 0.283 107 M C -2.089 173.971 176.300 -0.401 0.000 1.237 107 M CA -0.343 54.752 55.300 -0.343 0.000 0.885 107 M CB 1.715 34.176 32.600 -0.231 0.000 1.727 107 M HN 0.697 nan 8.290 nan 0.000 0.468 108 Y N 2.485 122.785 120.300 0.000 0.000 2.331 108 Y HA 0.641 5.246 4.550 0.091 0.000 0.338 108 Y C 0.951 176.786 175.900 -0.108 0.000 0.976 108 Y CA 0.667 58.745 58.100 -0.037 0.000 1.137 108 Y CB 1.270 39.793 38.460 0.104 0.000 1.172 108 Y HN 1.005 nan 8.280 nan 0.000 0.478 109 G N 2.233 110.914 108.800 -0.200 0.000 2.582 109 G HA2 0.000 4.012 3.960 0.086 0.000 0.288 109 G HA3 0.000 4.012 3.960 0.086 0.000 0.288 109 G C 0.928 175.728 174.900 -0.166 0.000 1.247 109 G CA 0.348 45.309 45.100 -0.233 0.000 0.972 109 G HN 1.877 nan 8.290 nan 0.000 0.557 110 G N -3.131 105.630 108.800 -0.066 0.000 2.136 110 G HA2 0.130 4.142 3.960 0.086 0.000 0.242 110 G HA3 0.130 4.142 3.960 0.086 0.000 0.242 110 G C 0.219 175.072 174.900 -0.078 0.000 0.989 110 G CA 0.949 46.011 45.100 -0.063 0.000 0.682 110 G HN 1.874 nan 8.290 nan 0.000 0.522 111 V N 1.337 121.181 119.914 -0.115 0.000 2.459 111 V HA 0.837 5.009 4.120 0.086 0.000 0.295 111 V C 0.476 176.391 176.094 -0.299 0.000 1.029 111 V CA 0.157 62.334 62.300 -0.205 0.000 0.874 111 V CB 1.754 33.435 31.823 -0.238 0.000 0.985 111 V HN 0.793 nan 8.190 nan 0.000 0.438 112 T N 2.155 116.626 114.554 -0.138 0.000 2.906 112 T HA 0.714 5.116 4.350 0.086 0.000 0.295 112 T C -0.581 174.185 174.700 0.110 0.000 1.061 112 T CA -0.800 61.297 62.100 -0.006 0.000 1.000 112 T CB 1.472 70.359 68.868 0.031 0.000 1.103 112 T HN 0.317 nan 8.240 nan 0.000 0.486 113 L N 2.173 123.540 121.223 0.241 0.000 2.453 113 L HA 0.205 4.597 4.340 0.086 0.000 0.272 113 L C 1.824 178.798 176.870 0.172 0.000 1.182 113 L CA -0.359 54.632 54.840 0.252 0.000 0.858 113 L CB 0.433 42.634 42.059 0.236 0.000 1.120 113 L HN 0.933 nan 8.230 nan 0.000 0.474 114 H N 1.199 120.332 119.070 0.105 0.000 2.403 114 H HA -0.009 4.599 4.556 0.086 0.000 0.298 114 H C 0.091 175.456 175.328 0.061 0.000 1.059 114 H CA 0.477 56.571 56.048 0.075 0.000 1.363 114 H CB 0.411 30.216 29.762 0.072 0.000 1.410 114 H HN 0.553 nan 8.280 nan 0.000 0.528 115 D N 1.530 122.029 120.400 0.166 0.000 2.390 115 D HA -0.007 4.684 4.640 0.086 0.000 0.249 115 D C 0.115 176.422 176.300 0.011 0.000 1.144 115 D CA 0.251 54.314 54.000 0.106 0.000 0.880 115 D CB 0.492 41.377 40.800 0.142 0.000 1.182 115 D HN 0.416 nan 8.370 nan 0.000 0.451 116 N N 1.804 120.491 118.700 -0.022 0.000 2.747 116 N HA -0.233 4.559 4.740 0.086 0.000 0.249 116 N C 0.084 175.572 175.510 -0.037 0.000 1.107 116 N CA 0.399 53.436 53.050 -0.021 0.000 0.707 116 N CB -1.219 37.271 38.487 0.006 0.000 1.054 116 N HN 0.427 nan 8.380 nan 0.000 0.555 117 N N -0.054 118.595 118.700 -0.086 0.000 2.187 117 N HA 0.111 4.902 4.740 0.086 0.000 0.212 117 N C -0.444 175.020 175.510 -0.076 0.000 1.152 117 N CA -0.028 52.981 53.050 -0.067 0.000 0.872 117 N CB 0.460 38.914 38.487 -0.055 0.000 1.025 117 N HN 0.114 nan 8.380 nan 0.000 0.514 118 R N 0.803 121.248 120.500 -0.092 0.000 2.357 118 R HA 0.270 4.662 4.340 0.086 0.000 0.296 118 R C -0.232 176.047 176.300 -0.034 0.000 1.052 118 R CA -0.457 55.603 56.100 -0.067 0.000 0.988 118 R CB 1.004 31.262 30.300 -0.071 0.000 1.025 118 R HN 0.190 nan 8.270 nan 0.000 0.469 119 L N 1.778 122.988 121.223 -0.022 0.000 2.395 119 L HA 0.085 4.477 4.340 0.086 0.000 0.269 119 L C 2.109 178.974 176.870 -0.007 0.000 1.133 119 L CA -0.142 54.691 54.840 -0.012 0.000 0.812 119 L CB 1.261 43.315 42.059 -0.009 0.000 1.125 119 L HN 0.801 nan 8.230 nan 0.000 0.452 120 T N -0.316 114.235 114.554 -0.005 0.000 2.685 120 T HA -0.201 4.201 4.350 0.086 0.000 0.268 120 T C 0.373 175.072 174.700 -0.001 0.000 1.034 120 T CA 1.492 63.590 62.100 -0.002 0.000 1.149 120 T CB -0.255 68.612 68.868 -0.001 0.000 0.860 120 T HN 0.771 nan 8.240 nan 0.000 0.449 121 E N -0.083 120.117 120.200 -0.001 0.000 2.390 121 E HA 0.431 4.833 4.350 0.086 0.000 0.280 121 E C -1.136 175.464 176.600 -0.000 0.000 0.992 121 E CA -1.139 55.261 56.400 0.000 0.000 0.790 121 E CB 1.123 30.823 29.700 0.000 0.000 1.248 121 E HN 0.339 nan 8.360 nan 0.000 0.447 122 E N 1.644 121.846 120.200 0.002 0.000 2.529 122 E HA -0.065 4.336 4.350 0.086 0.000 0.259 122 E C -0.727 175.872 176.600 -0.000 0.000 0.966 122 E CA -0.144 56.257 56.400 0.003 0.000 0.937 122 E CB 0.631 30.335 29.700 0.007 0.000 0.923 122 E HN 0.313 nan 8.360 nan 0.000 0.468 123 K N 3.882 124.281 120.400 -0.002 0.000 2.258 123 K HA 0.170 4.542 4.320 0.086 0.000 0.284 123 K C -1.078 175.519 176.600 -0.005 0.000 1.051 123 K CA -0.199 56.086 56.287 -0.003 0.000 0.923 123 K CB 0.810 33.308 32.500 -0.003 0.000 1.046 123 K HN 0.314 nan 8.250 nan 0.000 0.474 124 K N 3.239 123.634 120.400 -0.007 0.000 2.253 124 K HA 0.272 4.644 4.320 0.086 0.000 0.277 124 K C -0.803 175.789 176.600 -0.012 0.000 1.053 124 K CA -0.853 55.426 56.287 -0.014 0.000 0.892 124 K CB 1.444 33.932 32.500 -0.021 0.000 1.102 124 K HN 0.273 nan 8.250 nan 0.000 0.469 125 V N 5.980 125.888 119.914 -0.010 0.000 2.427 125 V HA 0.116 4.288 4.120 0.086 0.000 0.268 125 V C -2.065 174.020 176.094 -0.014 0.000 1.046 125 V CA -1.869 60.434 62.300 0.004 0.000 0.970 125 V CB 0.324 32.161 31.823 0.023 0.000 1.001 125 V HN 0.622 nan 8.190 nan 0.000 0.476 126 P HA 0.318 nan 4.420 nan 0.000 0.268 126 P C -0.571 176.707 177.300 -0.037 0.000 1.205 126 P CA 0.088 63.165 63.100 -0.038 0.000 0.771 126 P CB 0.572 32.250 31.700 -0.038 0.000 0.858 127 I N 2.893 123.398 120.570 -0.108 0.000 2.466 127 I HA 0.297 4.519 4.170 0.086 0.000 0.289 127 I C -0.112 175.876 176.117 -0.216 0.000 1.026 127 I CA -0.735 60.483 61.300 -0.137 0.000 1.078 127 I CB 1.764 39.656 38.000 -0.181 0.000 1.249 127 I HN 0.162 nan 8.210 nan 0.000 0.429 128 N N 6.978 125.530 118.700 -0.247 0.000 2.425 128 N HA 0.535 5.326 4.740 0.086 0.000 0.268 128 N C -1.147 173.974 175.510 -0.648 0.000 0.991 128 N CA -0.311 52.438 53.050 -0.502 0.000 0.931 128 N CB 2.356 40.571 38.487 -0.454 0.000 1.130 128 N HN 0.486 nan 8.380 nan 0.000 0.493 129 L N 2.200 122.966 121.223 -0.762 0.000 2.362 129 L HA 0.599 4.991 4.340 0.086 0.000 0.275 129 L C -1.338 175.097 176.870 -0.724 0.000 0.998 129 L CA -0.699 53.796 54.840 -0.575 0.000 0.820 129 L CB 1.607 43.483 42.059 -0.305 0.000 1.270 129 L HN 0.387 nan 8.230 nan 0.000 0.415 130 W N 6.204 127.354 121.300 -0.251 0.000 2.656 130 W HA 0.426 5.135 4.660 0.081 0.000 0.327 130 W C -1.211 175.165 176.519 -0.239 0.000 1.041 130 W CA -0.875 56.365 57.345 -0.174 0.000 1.229 130 W CB 2.142 31.552 29.460 -0.084 0.000 1.397 130 W HN 0.234 nan 8.180 nan 0.000 0.479 131 L N 5.121 126.350 121.223 0.010 0.000 2.316 131 L HA 0.334 4.726 4.340 0.086 0.000 0.280 131 L C 0.306 177.177 176.870 0.002 0.000 1.006 131 L CA 0.033 54.822 54.840 -0.085 0.000 0.836 131 L CB 0.665 42.674 42.059 -0.084 0.000 1.221 131 L HN 0.471 nan 8.230 nan 0.000 0.418 132 D N 4.498 124.874 120.400 -0.040 0.000 2.811 132 D HA -0.218 4.474 4.640 0.086 0.000 0.231 132 D C 1.111 177.497 176.300 0.143 0.000 1.157 132 D CA 1.551 55.616 54.000 0.108 0.000 0.716 132 D CB -1.015 39.852 40.800 0.112 0.000 1.077 132 D HN 1.238 nan 8.370 nan 0.000 0.428 133 G N -0.852 108.045 108.800 0.161 0.000 2.176 133 G HA2 -0.367 3.645 3.960 0.086 0.000 0.253 133 G HA3 -0.367 3.645 3.960 0.086 0.000 0.253 133 G C 0.307 175.394 174.900 0.311 0.000 0.979 133 G CA 0.642 45.871 45.100 0.215 0.000 0.641 133 G HN 0.463 nan 8.290 nan 0.000 0.530 134 K N 0.507 121.055 120.400 0.247 0.000 2.185 134 K HA 0.531 4.902 4.320 0.086 0.000 0.269 134 K C 0.342 177.013 176.600 0.118 0.000 0.987 134 K CA -0.474 55.923 56.287 0.183 0.000 0.865 134 K CB 1.189 33.746 32.500 0.095 0.000 1.090 134 K HN 0.288 nan 8.250 nan 0.000 0.450 135 Q N 2.661 122.478 119.800 0.028 0.000 2.304 135 Q HA 0.105 4.497 4.340 0.086 0.000 0.260 135 Q C -0.878 174.996 176.000 -0.210 0.000 0.965 135 Q CA 0.022 55.636 55.803 -0.315 0.000 0.898 135 Q CB 0.618 29.143 28.738 -0.355 0.000 1.196 135 Q HN 0.529 nan 8.270 nan 0.000 0.402 136 N N 2.143 120.691 118.700 -0.253 0.000 2.362 136 N HA 0.270 5.061 4.740 0.086 0.000 0.298 136 N C -1.237 174.192 175.510 -0.135 0.000 1.048 136 N CA -0.498 52.489 53.050 -0.105 0.000 0.858 136 N CB 1.785 40.287 38.487 0.025 0.000 1.218 136 N HN 0.503 nan 8.380 nan 0.000 0.488 137 T N 1.376 115.885 114.554 -0.075 0.000 2.832 137 T HA 0.220 4.622 4.350 0.086 0.000 0.296 137 T C 0.078 174.752 174.700 -0.042 0.000 0.968 137 T CA -0.206 61.843 62.100 -0.085 0.000 1.107 137 T CB 0.771 69.600 68.868 -0.065 0.000 0.916 137 T HN 0.076 nan 8.240 nan 0.000 0.517 138 V N 7.070 126.924 119.914 -0.101 0.000 2.409 138 V HA 0.349 4.521 4.120 0.086 0.000 0.291 138 V C -1.950 174.042 176.094 -0.171 0.000 1.020 138 V CA -2.032 60.180 62.300 -0.147 0.000 0.848 138 V CB 1.348 33.013 31.823 -0.264 0.000 0.990 138 V HN 0.759 nan 8.190 nan 0.000 0.430 139 P HA 0.106 nan 4.420 nan 0.000 0.264 139 P C 1.069 178.286 177.300 -0.138 0.000 1.183 139 P CA 0.023 63.055 63.100 -0.112 0.000 0.763 139 P CB 1.070 32.733 31.700 -0.062 0.000 0.807 140 L N 1.877 123.042 121.223 -0.096 0.000 2.187 140 L HA -0.216 4.175 4.340 0.086 0.000 0.213 140 L C 1.752 178.578 176.870 -0.072 0.000 1.100 140 L CA 1.661 56.451 54.840 -0.084 0.000 0.765 140 L CB -0.361 41.663 42.059 -0.058 0.000 0.904 140 L HN 0.376 nan 8.230 nan 0.000 0.437 141 E N -1.020 119.143 120.200 -0.061 0.000 2.478 141 E HA -0.110 4.292 4.350 0.086 0.000 0.198 141 E C 1.865 178.438 176.600 -0.046 0.000 1.046 141 E CA 0.740 57.117 56.400 -0.039 0.000 0.870 141 E CB -0.248 29.442 29.700 -0.018 0.000 0.818 141 E HN 0.369 nan 8.360 nan 0.000 0.527 142 T N -0.109 114.382 114.554 -0.104 0.000 2.635 142 T HA -0.094 4.307 4.350 0.086 0.000 0.267 142 T C 0.792 175.461 174.700 -0.052 0.000 1.040 142 T CA 1.026 63.048 62.100 -0.130 0.000 1.156 142 T CB 0.017 68.667 68.868 -0.362 0.000 0.863 142 T HN -0.034 nan 8.240 nan 0.000 0.430 143 V N 3.018 122.901 119.914 -0.053 0.000 2.444 143 V HA 0.493 4.665 4.120 0.086 0.000 0.294 143 V C -0.516 175.572 176.094 -0.010 0.000 1.022 143 V CA -1.016 61.278 62.300 -0.010 0.000 0.850 143 V CB 1.531 33.355 31.823 0.001 0.000 0.992 143 V HN 0.450 nan 8.190 nan 0.000 0.426 144 K N 1.851 122.250 120.400 -0.001 0.000 2.508 144 K HA 0.895 5.267 4.320 0.086 0.000 0.260 144 K C -1.016 175.577 176.600 -0.012 0.000 0.949 144 K CA -0.750 55.535 56.287 -0.003 0.000 0.834 144 K CB 2.663 35.167 32.500 0.007 0.000 1.365 144 K HN 0.478 nan 8.250 nan 0.000 0.437 145 T N -0.004 114.541 114.554 -0.014 0.000 2.868 145 T HA 0.348 4.749 4.350 0.086 0.000 0.306 145 T C -1.023 173.671 174.700 -0.010 0.000 1.224 145 T CA -0.677 61.407 62.100 -0.026 0.000 1.012 145 T CB 1.426 70.260 68.868 -0.056 0.000 1.221 145 T HN 0.778 nan 8.240 nan 0.000 0.499 146 N N 0.853 119.550 118.700 -0.006 0.000 2.187 146 N HA 0.269 5.061 4.740 0.086 0.000 0.212 146 N C -0.504 174.997 175.510 -0.015 0.000 1.152 146 N CA -0.190 52.858 53.050 -0.004 0.000 0.872 146 N CB 0.665 39.157 38.487 0.008 0.000 1.025 146 N HN 0.308 nan 8.380 nan 0.000 0.514 147 K N 0.379 120.766 120.400 -0.021 0.000 2.123 147 K HA 0.260 4.632 4.320 0.086 0.000 0.259 147 K C 0.658 177.246 176.600 -0.019 0.000 0.960 147 K CA -0.671 55.601 56.287 -0.025 0.000 0.872 147 K CB 2.139 34.624 32.500 -0.026 0.000 1.079 147 K HN -0.128 nan 8.250 nan 0.000 0.440 148 K N 1.265 121.655 120.400 -0.016 0.000 2.098 148 K HA 0.010 4.382 4.320 0.086 0.000 0.203 148 K C -0.272 176.327 176.600 -0.001 0.000 1.051 148 K CA 0.982 57.264 56.287 -0.008 0.000 0.957 148 K CB 0.340 32.836 32.500 -0.006 0.000 0.738 148 K HN 0.511 nan 8.250 nan 0.000 0.447 149 N N 1.256 119.957 118.700 0.003 0.000 2.479 149 N HA 0.124 4.916 4.740 0.086 0.000 0.261 149 N C -1.457 174.054 175.510 0.003 0.000 0.979 149 N CA -0.197 52.860 53.050 0.013 0.000 0.930 149 N CB 2.295 40.803 38.487 0.034 0.000 1.172 149 N HN -0.095 nan 8.380 nan 0.000 0.499 150 V N 1.828 121.732 119.914 -0.016 0.000 2.815 150 V HA 0.510 4.681 4.120 0.086 0.000 0.314 150 V C 0.252 176.309 176.094 -0.061 0.000 1.064 150 V CA -0.500 61.771 62.300 -0.048 0.000 0.952 150 V CB 1.992 33.772 31.823 -0.072 0.000 1.020 150 V HN 0.764 nan 8.190 nan 0.000 0.439 151 T N 2.745 117.249 114.554 -0.084 0.000 2.907 151 T HA 0.270 4.672 4.350 0.086 0.000 0.298 151 T C 1.144 175.746 174.700 -0.163 0.000 1.017 151 T CA 0.009 62.057 62.100 -0.087 0.000 1.118 151 T CB 1.341 70.164 68.868 -0.076 0.000 0.948 151 T HN 0.519 nan 8.240 nan 0.000 0.531 152 V N 2.413 122.217 119.914 -0.185 0.000 2.332 152 V HA -0.234 3.938 4.120 0.086 0.000 0.248 152 V C 3.019 178.943 176.094 -0.283 0.000 1.055 152 V CA 2.335 64.402 62.300 -0.389 0.000 1.038 152 V CB -1.071 30.516 31.823 -0.393 0.000 0.651 152 V HN 1.077 nan 8.190 nan 0.000 0.450 153 Q N 0.267 119.942 119.800 -0.207 0.000 2.096 153 Q HA -0.340 4.051 4.340 0.086 0.000 0.208 153 Q C 2.293 178.111 176.000 -0.303 0.000 0.993 153 Q CA 2.605 58.111 55.803 -0.495 0.000 0.862 153 Q CB -0.288 28.012 28.738 -0.730 0.000 0.915 153 Q HN 0.796 nan 8.270 nan 0.000 0.416 154 E N -0.121 119.898 120.200 -0.302 0.000 2.085 154 E HA -0.217 4.185 4.350 0.086 0.000 0.194 154 E C 2.009 178.392 176.600 -0.361 0.000 0.994 154 E CA 1.499 57.561 56.400 -0.563 0.000 0.801 154 E CB -0.160 29.080 29.700 -0.767 0.000 0.743 154 E HN 0.521 nan 8.360 nan 0.000 0.453 155 L N 0.321 121.437 121.223 -0.178 0.000 2.095 155 L HA -0.091 4.301 4.340 0.086 0.000 0.204 155 L C 2.421 179.415 176.870 0.208 0.000 1.080 155 L CA 1.098 55.952 54.840 0.023 0.000 0.759 155 L CB -0.432 41.702 42.059 0.124 0.000 0.914 155 L HN 0.170 nan 8.230 nan 0.000 0.439 156 D N 0.597 121.150 120.400 0.255 0.000 2.117 156 D HA -0.159 4.533 4.640 0.086 0.000 0.197 156 D C 2.355 178.878 176.300 0.371 0.000 0.987 156 D CA 1.200 55.466 54.000 0.443 0.000 0.829 156 D CB -0.001 41.123 40.800 0.540 0.000 0.961 156 D HN 0.148 nan 8.370 nan 0.000 0.460 157 L N -0.018 121.390 121.223 0.307 0.000 2.079 157 L HA -0.204 4.188 4.340 0.086 0.000 0.210 157 L C 2.591 179.655 176.870 0.324 0.000 1.081 157 L CA 1.202 56.271 54.840 0.381 0.000 0.752 157 L CB -0.390 41.834 42.059 0.276 0.000 0.896 157 L HN 0.161 nan 8.230 nan 0.000 0.433 158 Q N -0.590 119.348 119.800 0.230 0.000 2.083 158 Q HA -0.133 4.259 4.340 0.086 0.000 0.198 158 Q C 2.468 178.586 176.000 0.198 0.000 0.969 158 Q CA 1.375 57.295 55.803 0.195 0.000 0.838 158 Q CB -0.205 28.607 28.738 0.122 0.000 0.900 158 Q HN 0.544 nan 8.270 nan 0.000 0.436 159 A N 1.576 124.507 122.820 0.186 0.000 1.877 159 A HA -0.199 4.173 4.320 0.086 0.000 0.216 159 A C 2.021 179.712 177.584 0.179 0.000 1.186 159 A CA 1.363 53.493 52.037 0.155 0.000 0.620 159 A CB -0.419 18.654 19.000 0.122 0.000 0.822 159 A HN 0.200 nan 8.150 nan 0.000 0.443 160 R N -1.110 119.485 120.500 0.157 0.000 2.148 160 R HA -0.059 4.333 4.340 0.086 0.000 0.227 160 R C 2.418 178.822 176.300 0.173 0.000 1.103 160 R CA 1.192 57.328 56.100 0.061 0.000 0.983 160 R CB -0.269 29.905 30.300 -0.210 0.000 0.874 160 R HN 0.592 nan 8.270 nan 0.000 0.451 161 R N 0.207 120.878 120.500 0.284 0.000 2.096 161 R HA -0.196 4.196 4.340 0.086 0.000 0.235 161 R C 2.040 178.500 176.300 0.267 0.000 1.127 161 R CA 1.441 57.733 56.100 0.320 0.000 0.968 161 R CB -0.297 30.181 30.300 0.297 0.000 0.861 161 R HN 0.240 nan 8.270 nan 0.000 0.440 162 Y N 0.859 121.230 120.300 0.119 0.000 2.200 162 Y HA -0.109 4.490 4.550 0.082 0.000 0.290 162 Y C 1.718 177.657 175.900 0.065 0.000 1.137 162 Y CA 1.520 59.671 58.100 0.084 0.000 1.163 162 Y CB -0.122 38.379 38.460 0.068 0.000 0.988 162 Y HN 0.022 nan 8.280 nan 0.000 0.518 163 L N 0.132 121.411 121.223 0.093 0.000 2.131 163 L HA -0.216 4.176 4.340 0.086 0.000 0.210 163 L C 2.489 179.282 176.870 -0.129 0.000 1.092 163 L CA 1.587 56.429 54.840 0.003 0.000 0.759 163 L CB -0.570 41.461 42.059 -0.047 0.000 0.903 163 L HN 0.276 nan 8.230 nan 0.000 0.435 164 Q N 0.542 120.242 119.800 -0.167 0.000 2.020 164 Q HA -0.199 4.193 4.340 0.086 0.000 0.198 164 Q C 2.030 177.808 176.000 -0.370 0.000 0.974 164 Q CA 1.657 57.280 55.803 -0.299 0.000 0.829 164 Q CB -0.061 28.465 28.738 -0.354 0.000 0.894 164 Q HN 0.371 nan 8.270 nan 0.000 0.433 165 E N -0.437 119.593 120.200 -0.283 0.000 2.038 165 E HA -0.195 4.207 4.350 0.086 0.000 0.195 165 E C 1.850 178.264 176.600 -0.309 0.000 1.000 165 E CA 1.077 57.351 56.400 -0.210 0.000 0.803 165 E CB 0.048 29.727 29.700 -0.034 0.000 0.750 165 E HN 0.106 nan 8.360 nan 0.000 0.448 166 K N -0.279 119.812 120.400 -0.515 0.000 2.137 166 K HA -0.047 4.325 4.320 0.086 0.000 0.202 166 K C 1.123 177.304 176.600 -0.698 0.000 1.052 166 K CA 0.931 56.802 56.287 -0.693 0.000 0.961 166 K CB 0.240 32.069 32.500 -1.120 0.000 0.741 166 K HN 0.195 nan 8.250 nan 0.000 0.452 167 Y N 0.821 120.948 120.300 -0.288 0.000 2.531 167 Y HA 0.237 4.845 4.550 0.096 0.000 0.249 167 Y C -0.056 175.747 175.900 -0.161 0.000 1.168 167 Y CA -0.644 57.342 58.100 -0.190 0.000 1.226 167 Y CB 0.182 38.544 38.460 -0.165 0.000 1.177 167 Y HN 0.042 nan 8.280 nan 0.000 0.527 168 N N 0.775 119.416 118.700 -0.097 0.000 2.716 168 N HA -0.234 4.557 4.740 0.086 0.000 0.250 168 N C 1.123 176.592 175.510 -0.067 0.000 1.033 168 N CA 0.778 53.773 53.050 -0.091 0.000 0.727 168 N CB -1.165 37.307 38.487 -0.025 0.000 0.950 168 N HN 0.413 nan 8.380 nan 0.000 0.541 169 L N -0.102 121.022 121.223 -0.165 0.000 1.997 169 L HA -0.204 4.188 4.340 0.086 0.000 0.216 169 L C 1.340 178.064 176.870 -0.243 0.000 1.074 169 L CA 2.104 56.765 54.840 -0.299 0.000 0.763 169 L CB -0.384 41.268 42.059 -0.678 0.000 0.890 169 L HN 0.354 nan 8.230 nan 0.000 0.434 170 Y N -0.866 119.458 120.300 0.040 0.000 2.625 170 Y HA 0.307 4.903 4.550 0.076 0.000 0.285 170 Y C 0.580 176.537 175.900 0.095 0.000 1.168 170 Y CA -1.187 56.971 58.100 0.095 0.000 1.250 170 Y CB -0.921 37.575 38.460 0.060 0.000 1.130 170 Y HN 0.197 nan 8.280 nan 0.000 0.526 171 N N 0.134 118.942 118.700 0.180 0.000 2.493 171 N HA 0.182 4.974 4.740 0.086 0.000 0.275 171 N C 0.092 175.725 175.510 0.204 0.000 1.186 171 N CA -0.227 52.929 53.050 0.177 0.000 0.978 171 N CB 0.815 39.388 38.487 0.144 0.000 1.184 171 N HN 0.148 nan 8.380 nan 0.000 0.487 172 S N -0.177 115.668 115.700 0.241 0.000 2.600 172 S HA 0.135 4.657 4.470 0.086 0.000 0.265 172 S C 0.496 175.171 174.600 0.126 0.000 1.325 172 S CA -0.490 57.827 58.200 0.194 0.000 1.002 172 S CB 0.692 64.038 63.200 0.243 0.000 0.921 172 S HN 0.405 nan 8.310 nan 0.000 0.554 173 D N 0.838 121.271 120.400 0.056 0.000 2.149 173 D HA -0.097 4.595 4.640 0.086 0.000 0.198 173 D C 1.929 178.203 176.300 -0.044 0.000 0.990 173 D CA 1.039 55.044 54.000 0.010 0.000 0.839 173 D CB -0.515 40.279 40.800 -0.011 0.000 0.948 173 D HN 0.396 nan 8.370 nan 0.000 0.460 174 V N 0.183 120.028 119.914 -0.114 0.000 2.759 174 V HA -0.160 4.011 4.120 0.086 0.000 0.256 174 V C 1.181 176.991 176.094 -0.473 0.000 1.080 174 V CA 0.940 63.060 62.300 -0.301 0.000 1.101 174 V CB -0.495 31.099 31.823 -0.381 0.000 0.698 174 V HN 0.054 nan 8.190 nan 0.000 0.477 175 F N 0.287 120.250 119.950 0.022 0.000 2.819 175 F HA 0.331 4.909 4.527 0.085 0.000 0.294 175 F C 0.698 176.506 175.800 0.013 0.000 1.166 175 F CA -0.869 57.143 58.000 0.020 0.000 1.374 175 F CB -0.672 38.346 39.000 0.030 0.000 0.956 175 F HN 0.137 nan 8.300 nan 0.000 0.509 176 D N -0.294 120.153 120.400 0.078 0.000 2.870 176 D HA -0.155 4.536 4.640 0.086 0.000 0.228 176 D C 0.711 177.049 176.300 0.062 0.000 1.147 176 D CA 0.933 54.966 54.000 0.054 0.000 0.757 176 D CB -1.194 39.634 40.800 0.046 0.000 1.091 176 D HN 0.480 nan 8.370 nan 0.000 0.429 177 G N 0.389 109.236 108.800 0.079 0.000 2.457 177 G HA2 0.312 4.324 3.960 0.086 0.000 0.316 177 G HA3 0.312 4.324 3.960 0.086 0.000 0.316 177 G C 0.977 175.914 174.900 0.061 0.000 1.030 177 G CA -0.505 44.642 45.100 0.079 0.000 1.073 177 G HN 0.060 nan 8.290 nan 0.000 0.430 178 K N 1.512 121.946 120.400 0.057 0.000 2.356 178 K HA 0.083 4.454 4.320 0.086 0.000 0.195 178 K C 0.827 177.456 176.600 0.048 0.000 1.037 178 K CA -0.013 56.301 56.287 0.046 0.000 1.014 178 K CB 0.634 33.164 32.500 0.049 0.000 0.815 178 K HN 0.377 nan 8.250 nan 0.000 0.507 179 V N 2.682 122.638 119.914 0.071 0.000 2.508 179 V HA -0.015 4.157 4.120 0.086 0.000 0.281 179 V C 0.824 176.942 176.094 0.040 0.000 1.041 179 V CA 0.223 62.577 62.300 0.089 0.000 1.016 179 V CB 1.328 33.222 31.823 0.118 0.000 0.984 179 V HN 0.246 nan 8.190 nan 0.000 0.478 180 Q N 3.765 123.549 119.800 -0.027 0.000 2.402 180 Q HA 0.311 4.703 4.340 0.086 0.000 0.231 180 Q C 0.520 176.315 176.000 -0.341 0.000 0.888 180 Q CA 0.478 56.134 55.803 -0.245 0.000 0.938 180 Q CB 1.028 29.689 28.738 -0.128 0.000 1.086 180 Q HN 0.650 nan 8.270 nan 0.000 0.543 181 R N -0.831 119.705 120.500 0.061 0.000 2.771 181 R HA 0.728 5.120 4.340 0.086 0.000 0.274 181 R C -0.683 175.904 176.300 0.480 0.000 0.987 181 R CA -0.437 55.828 56.100 0.275 0.000 0.908 181 R CB 2.241 32.675 30.300 0.224 0.000 1.213 181 R HN 0.105 nan 8.270 nan 0.000 0.468 182 G N 1.073 110.162 108.800 0.483 0.000 2.632 182 G HA2 0.518 4.530 3.960 0.086 0.000 0.292 182 G HA3 0.518 4.530 3.960 0.086 0.000 0.292 182 G C -2.424 172.628 174.900 0.253 0.000 1.465 182 G CA -0.499 44.785 45.100 0.308 0.000 0.824 182 G HN 0.343 nan 8.290 nan 0.000 0.509 183 L N 0.801 122.157 121.223 0.222 0.000 2.455 183 L HA 0.828 5.220 4.340 0.086 0.000 0.264 183 L C -1.222 175.738 176.870 0.149 0.000 0.968 183 L CA -0.862 54.107 54.840 0.214 0.000 0.827 183 L CB 1.936 44.160 42.059 0.276 0.000 1.317 183 L HN 0.666 nan 8.230 nan 0.000 0.407 184 I N 5.005 125.623 120.570 0.079 0.000 2.404 184 I HA 0.681 4.902 4.170 0.086 0.000 0.293 184 I C -1.324 174.694 176.117 -0.166 0.000 0.992 184 I CA -0.638 60.611 61.300 -0.085 0.000 1.149 184 I CB 1.604 39.538 38.000 -0.110 0.000 1.315 184 I HN 0.415 nan 8.210 nan 0.000 0.446 185 V N 7.777 127.524 119.914 -0.278 0.000 2.487 185 V HA 0.365 4.537 4.120 0.086 0.000 0.298 185 V C -0.752 175.065 176.094 -0.462 0.000 1.028 185 V CA -0.476 61.681 62.300 -0.239 0.000 0.860 185 V CB 1.497 33.306 31.823 -0.022 0.000 0.991 185 V HN 0.462 nan 8.190 nan 0.000 0.427 186 F N 3.329 123.248 119.950 -0.052 0.000 2.377 186 F HA 0.334 4.905 4.527 0.073 0.000 0.360 186 F C 0.816 176.605 175.800 -0.020 0.000 1.147 186 F CA -0.236 57.738 58.000 -0.043 0.000 1.170 186 F CB 0.016 38.977 39.000 -0.065 0.000 1.339 186 F HN 0.548 nan 8.300 nan 0.000 0.552 187 H N 3.072 122.039 119.070 -0.172 0.000 3.109 187 H HA 0.185 4.803 4.556 0.104 0.000 0.266 187 H C 0.093 175.277 175.328 -0.240 0.000 1.334 187 H CA -0.686 55.212 56.048 -0.250 0.000 1.456 187 H CB 0.252 29.749 29.762 -0.441 0.000 1.587 187 H HN 0.625 nan 8.280 nan 0.000 0.500 188 T N 0.944 115.563 114.554 0.107 0.000 2.913 188 T HA 0.118 4.519 4.350 0.086 0.000 0.287 188 T C 1.358 176.070 174.700 0.020 0.000 1.008 188 T CA -0.458 61.657 62.100 0.026 0.000 1.067 188 T CB 1.844 70.745 68.868 0.055 0.000 0.996 188 T HN 0.542 nan 8.240 nan 0.000 0.513 189 S N 0.595 116.282 115.700 -0.021 0.000 2.427 189 S HA -0.020 4.502 4.470 0.086 0.000 0.224 189 S C 1.986 176.599 174.600 0.022 0.000 1.047 189 S CA 0.520 58.713 58.200 -0.012 0.000 0.953 189 S CB -0.836 62.347 63.200 -0.029 0.000 0.824 189 S HN 0.945 nan 8.310 nan 0.000 0.502 190 T N 0.543 115.109 114.554 0.020 0.000 3.060 190 T HA 0.235 4.636 4.350 0.086 0.000 0.249 190 T C 0.286 175.003 174.700 0.028 0.000 1.079 190 T CA -0.171 61.943 62.100 0.023 0.000 1.013 190 T CB -0.317 68.561 68.868 0.017 0.000 0.975 190 T HN 0.694 nan 8.240 nan 0.000 0.518 191 E N 0.520 120.741 120.200 0.035 0.000 2.429 191 E HA 0.487 4.889 4.350 0.086 0.000 0.276 191 E C -3.338 173.289 176.600 0.045 0.000 0.953 191 E CA -2.697 53.725 56.400 0.036 0.000 0.787 191 E CB 0.798 30.517 29.700 0.032 0.000 1.307 191 E HN -0.078 nan 8.360 nan 0.000 0.458 192 P HA 0.020 nan 4.420 nan 0.000 0.265 192 P C -0.619 176.708 177.300 0.045 0.000 1.187 192 P CA 0.136 63.259 63.100 0.039 0.000 0.766 192 P CB 0.479 32.198 31.700 0.031 0.000 0.820 193 S N 1.182 116.909 115.700 0.045 0.000 2.548 193 S HA 0.259 4.781 4.470 0.086 0.000 0.277 193 S C 0.155 174.771 174.600 0.027 0.000 1.315 193 S CA -0.594 57.636 58.200 0.050 0.000 1.050 193 S CB 0.393 63.598 63.200 0.008 0.000 0.918 193 S HN 0.146 nan 8.310 nan 0.000 0.497 194 V N 3.861 123.804 119.914 0.050 0.000 2.539 194 V HA 0.479 4.651 4.120 0.086 0.000 0.292 194 V C -0.102 175.984 176.094 -0.014 0.000 1.045 194 V CA -0.876 61.406 62.300 -0.030 0.000 0.945 194 V CB 1.282 33.024 31.823 -0.135 0.000 0.993 194 V HN 1.026 nan 8.190 nan 0.000 0.464 195 N N 2.110 120.736 118.700 -0.122 0.000 2.310 195 N HA 0.601 5.392 4.740 0.086 0.000 0.292 195 N C -1.848 173.649 175.510 -0.022 0.000 1.049 195 N CA -0.763 52.248 53.050 -0.064 0.000 0.849 195 N CB 1.765 40.257 38.487 0.008 0.000 1.532 195 N HN 0.364 nan 8.380 nan 0.000 0.479 196 Y N -0.139 120.270 120.300 0.182 0.000 2.446 196 Y HA 0.368 4.956 4.550 0.064 0.000 0.345 196 Y C -0.551 175.410 175.900 0.101 0.000 0.984 196 Y CA -1.261 56.923 58.100 0.140 0.000 1.058 196 Y CB 1.600 40.166 38.460 0.178 0.000 1.220 196 Y HN 0.606 nan 8.280 nan 0.000 0.455 197 D N 2.765 123.320 120.400 0.259 0.000 2.325 197 D HA 0.125 4.817 4.640 0.086 0.000 0.251 197 D C 0.745 177.126 176.300 0.136 0.000 1.196 197 D CA 0.185 54.298 54.000 0.187 0.000 0.866 197 D CB 1.031 41.931 40.800 0.166 0.000 1.101 197 D HN 0.658 nan 8.370 nan 0.000 0.476 198 L N 3.008 124.274 121.223 0.071 0.000 2.353 198 L HA -0.096 4.296 4.340 0.086 0.000 0.220 198 L C 0.980 177.666 176.870 -0.307 0.000 1.133 198 L CA 0.694 55.445 54.840 -0.148 0.000 0.798 198 L CB -0.256 41.609 42.059 -0.323 0.000 0.922 198 L HN 0.397 nan 8.230 nan 0.000 0.445 199 F N -1.408 118.637 119.950 0.159 0.000 2.735 199 F HA 0.300 4.871 4.527 0.072 0.000 0.304 199 F C 1.598 177.442 175.800 0.073 0.000 1.119 199 F CA -0.299 57.786 58.000 0.141 0.000 1.280 199 F CB 0.376 39.455 39.000 0.131 0.000 0.994 199 F HN -0.152 nan 8.300 nan 0.000 0.520 200 G N 0.048 108.944 108.800 0.160 0.000 3.434 200 G HA2 0.465 4.477 3.960 0.086 0.000 0.258 200 G HA3 0.465 4.477 3.960 0.086 0.000 0.258 200 G C 0.561 175.475 174.900 0.024 0.000 1.128 200 G CA 0.179 45.338 45.100 0.098 0.000 0.792 200 G HN 0.304 nan 8.290 nan 0.000 0.539 201 A N -0.206 122.610 122.820 -0.006 0.000 2.313 201 A HA 0.688 5.060 4.320 0.086 0.000 0.261 201 A C 0.090 177.651 177.584 -0.039 0.000 1.090 201 A CA -0.179 51.822 52.037 -0.061 0.000 0.807 201 A CB 0.661 19.606 19.000 -0.092 0.000 1.055 201 A HN 0.220 nan 8.150 nan 0.000 0.492 202 Q N -0.407 119.357 119.800 -0.059 0.000 2.306 202 Q HA 0.573 4.965 4.340 0.086 0.000 0.265 202 Q C 0.373 176.347 176.000 -0.044 0.000 1.022 202 Q CA 0.521 56.299 55.803 -0.041 0.000 0.853 202 Q CB 1.665 30.379 28.738 -0.040 0.000 1.327 202 Q HN 1.863 nan 8.270 nan 0.000 0.449 203 G N 1.387 110.169 108.800 -0.029 0.000 2.725 203 G HA2 -0.268 3.744 3.960 0.086 0.000 0.220 203 G HA3 -0.268 3.744 3.960 0.086 0.000 0.220 203 G C -0.157 174.694 174.900 -0.082 0.000 1.357 203 G CA 0.128 45.213 45.100 -0.024 0.000 0.866 203 G HN 0.595 nan 8.290 nan 0.000 0.548 204 Q N -1.293 118.413 119.800 -0.157 0.000 2.179 204 Q HA 0.348 4.740 4.340 0.086 0.000 0.244 204 Q C -0.180 175.511 176.000 -0.515 0.000 0.808 204 Q CA 0.130 55.727 55.803 -0.342 0.000 0.955 204 Q CB 1.338 29.789 28.738 -0.478 0.000 1.141 204 Q HN 0.517 nan 8.270 nan 0.000 0.485 205 Y N -0.238 120.064 120.300 0.004 0.000 2.567 205 Y HA 0.285 4.888 4.550 0.088 0.000 0.333 205 Y C 1.491 177.356 175.900 -0.058 0.000 1.106 205 Y CA -0.917 57.190 58.100 0.012 0.000 1.157 205 Y CB 1.410 39.957 38.460 0.146 0.000 1.277 205 Y HN -0.149 nan 8.280 nan 0.000 0.490 206 S N 0.761 116.509 115.700 0.079 0.000 2.387 206 S HA -0.229 4.293 4.470 0.086 0.000 0.230 206 S C 1.727 176.066 174.600 -0.436 0.000 1.035 206 S CA 1.601 59.707 58.200 -0.156 0.000 1.014 206 S CB -0.440 62.671 63.200 -0.148 0.000 0.836 206 S HN 0.841 nan 8.310 nan 0.000 0.466 207 N N 1.615 120.001 118.700 -0.524 0.000 2.364 207 N HA -0.142 4.649 4.740 0.086 0.000 0.183 207 N C 1.373 176.868 175.510 -0.026 0.000 1.022 207 N CA 1.840 54.605 53.050 -0.476 0.000 0.883 207 N CB -0.632 37.717 38.487 -0.229 0.000 0.965 207 N HN 0.642 nan 8.380 nan 0.000 0.438 208 T N -2.591 111.947 114.554 -0.027 0.000 2.969 208 T HA 0.287 4.689 4.350 0.086 0.000 0.250 208 T C 2.050 176.696 174.700 -0.091 0.000 1.021 208 T CA -0.349 61.731 62.100 -0.032 0.000 1.003 208 T CB -0.317 68.550 68.868 -0.002 0.000 1.040 208 T HN 0.019 nan 8.240 nan 0.000 0.492 209 L N 0.554 121.729 121.223 -0.079 0.000 2.141 209 L HA 0.249 4.641 4.340 0.086 0.000 0.209 209 L C 2.164 178.951 176.870 -0.138 0.000 1.094 209 L CA 1.000 55.779 54.840 -0.101 0.000 0.763 209 L CB -0.366 41.645 42.059 -0.080 0.000 0.908 209 L HN 0.251 nan 8.230 nan 0.000 0.437 210 L N -1.006 120.174 121.223 -0.071 0.000 2.591 210 L HA 0.030 4.422 4.340 0.086 0.000 0.228 210 L C 2.292 178.987 176.870 -0.292 0.000 1.133 210 L CA 0.053 54.894 54.840 0.002 0.000 0.880 210 L CB -0.307 41.977 42.059 0.375 0.000 1.033 210 L HN 0.162 nan 8.230 nan 0.000 0.450 211 R N 0.863 121.011 120.500 -0.588 0.000 2.237 211 R HA -0.102 4.289 4.340 0.086 0.000 0.219 211 R C 2.224 178.196 176.300 -0.547 0.000 1.080 211 R CA 1.189 56.735 56.100 -0.923 0.000 0.995 211 R CB -0.377 29.551 30.300 -0.620 0.000 0.875 211 R HN 0.511 nan 8.270 nan 0.000 0.462 212 I N -2.514 117.740 120.570 -0.527 0.000 2.657 212 I HA -0.235 3.987 4.170 0.086 0.000 0.261 212 I C 0.809 176.650 176.117 -0.459 0.000 1.212 212 I CA 1.513 62.484 61.300 -0.548 0.000 1.453 212 I CB -0.269 37.251 38.000 -0.800 0.000 1.092 212 I HN -0.031 nan 8.210 nan 0.000 0.452 213 Y N 0.672 120.902 120.300 -0.117 0.000 2.458 213 Y HA 0.290 4.892 4.550 0.086 0.000 0.256 213 Y C 2.394 178.313 175.900 0.032 0.000 1.159 213 Y CA -0.418 57.681 58.100 -0.000 0.000 1.261 213 Y CB -0.579 37.915 38.460 0.057 0.000 1.119 213 Y HN 0.099 nan 8.280 nan 0.000 0.524 214 R N 1.271 121.802 120.500 0.052 0.000 2.159 214 R HA -0.173 4.219 4.340 0.086 0.000 0.237 214 R C 1.241 177.641 176.300 0.166 0.000 1.131 214 R CA 1.835 57.999 56.100 0.106 0.000 0.982 214 R CB -0.179 30.112 30.300 -0.016 0.000 0.868 214 R HN 0.422 nan 8.270 nan 0.000 0.453 215 D N -0.769 119.724 120.400 0.155 0.000 2.378 215 D HA -0.156 4.536 4.640 0.086 0.000 0.227 215 D C 0.148 176.590 176.300 0.237 0.000 1.012 215 D CA 0.456 54.570 54.000 0.190 0.000 0.905 215 D CB -0.639 40.251 40.800 0.149 0.000 0.895 215 D HN 0.167 nan 8.370 nan 0.000 0.532 216 N N -0.084 118.759 118.700 0.239 0.000 2.696 216 N HA -0.258 4.534 4.740 0.086 0.000 0.249 216 N C -0.698 174.925 175.510 0.188 0.000 1.090 216 N CA 0.753 53.943 53.050 0.233 0.000 0.716 216 N CB -1.250 37.469 38.487 0.388 0.000 1.020 216 N HN 0.439 nan 8.380 nan 0.000 0.548 217 K N 0.121 120.617 120.400 0.161 0.000 2.484 217 K HA 0.101 4.473 4.320 0.086 0.000 0.280 217 K C -0.571 176.067 176.600 0.063 0.000 1.013 217 K CA 0.716 57.071 56.287 0.113 0.000 1.029 217 K CB 0.352 32.911 32.500 0.098 0.000 0.902 217 K HN 0.152 nan 8.250 nan 0.000 0.481 218 T N 5.116 119.706 114.554 0.060 0.000 2.861 218 T HA 0.528 4.930 4.350 0.086 0.000 0.287 218 T C -0.572 174.141 174.700 0.022 0.000 1.003 218 T CA -0.768 61.354 62.100 0.037 0.000 0.977 218 T CB 0.629 69.546 68.868 0.083 0.000 0.996 218 T HN 0.613 nan 8.240 nan 0.000 0.448 219 I N 0.047 120.616 120.570 -0.001 0.000 2.934 219 I HA 0.621 4.843 4.170 0.086 0.000 0.306 219 I C -0.481 175.641 176.117 0.008 0.000 1.110 219 I CA -1.127 60.176 61.300 0.005 0.000 1.019 219 I CB 2.148 40.147 38.000 -0.002 0.000 1.227 219 I HN 0.386 nan 8.210 nan 0.000 0.434 220 N N 2.220 120.928 118.700 0.014 0.000 2.430 220 N HA 0.061 4.852 4.740 0.086 0.000 0.265 220 N C 0.958 176.474 175.510 0.010 0.000 1.100 220 N CA 0.278 53.335 53.050 0.012 0.000 0.961 220 N CB 1.430 39.925 38.487 0.013 0.000 1.075 220 N HN 0.862 nan 8.380 nan 0.000 0.478 221 S N 2.199 117.902 115.700 0.006 0.000 2.453 221 S HA -0.046 4.476 4.470 0.086 0.000 0.231 221 S C 0.639 175.246 174.600 0.011 0.000 1.005 221 S CA 0.514 58.719 58.200 0.008 0.000 0.949 221 S CB 0.094 63.293 63.200 -0.002 0.000 0.774 221 S HN 0.648 nan 8.310 nan 0.000 0.510 222 E N 1.604 121.808 120.200 0.008 0.000 2.313 222 E HA 0.233 4.635 4.350 0.086 0.000 0.276 222 E C -0.118 176.487 176.600 0.009 0.000 1.031 222 E CA -0.306 56.099 56.400 0.008 0.000 0.857 222 E CB 0.271 29.974 29.700 0.005 0.000 1.040 222 E HN 0.266 nan 8.360 nan 0.000 0.408 223 N N 1.965 120.672 118.700 0.012 0.000 2.869 223 N HA -0.172 4.619 4.740 0.086 0.000 0.249 223 N C -1.248 174.264 175.510 0.002 0.000 1.104 223 N CA 1.289 54.345 53.050 0.010 0.000 0.760 223 N CB -0.961 37.527 38.487 0.002 0.000 1.108 223 N HN 0.549 nan 8.380 nan 0.000 0.555 224 M N -0.867 118.740 119.600 0.011 0.000 2.631 224 M HA 0.680 5.212 4.480 0.086 0.000 0.288 224 M C -0.342 175.981 176.300 0.038 0.000 1.260 224 M CA -0.428 54.849 55.300 -0.038 0.000 0.842 224 M CB 2.331 34.916 32.600 -0.025 0.000 1.743 224 M HN 0.147 nan 8.290 nan 0.000 0.461 225 H N -0.516 118.553 119.070 -0.002 0.000 2.966 225 H HA 0.723 5.331 4.556 0.087 0.000 0.330 225 H C -1.758 173.573 175.328 0.004 0.000 1.292 225 H CA -1.033 55.009 56.048 -0.010 0.000 1.127 225 H CB 1.181 30.921 29.762 -0.036 0.000 1.863 225 H HN 0.827 nan 8.280 nan 0.000 0.543 226 I N 1.552 122.172 120.570 0.084 0.000 2.404 226 I HA 0.171 4.393 4.170 0.086 0.000 0.293 226 I C -0.752 175.360 176.117 -0.008 0.000 0.992 226 I CA -0.615 60.629 61.300 -0.094 0.000 1.149 226 I CB 1.726 39.619 38.000 -0.178 0.000 1.315 226 I HN 0.413 nan 8.210 nan 0.000 0.446 227 D N 7.712 128.075 120.400 -0.062 0.000 2.308 227 D HA 0.534 5.225 4.640 0.086 0.000 0.242 227 D C -0.475 175.637 176.300 -0.313 0.000 1.059 227 D CA -0.101 53.852 54.000 -0.079 0.000 0.830 227 D CB 2.571 43.411 40.800 0.067 0.000 1.161 227 D HN 0.257 nan 8.370 nan 0.000 0.494 228 I N 2.309 122.651 120.570 -0.381 0.000 2.436 228 I HA 0.247 4.468 4.170 0.086 0.000 0.289 228 I C -1.051 174.826 176.117 -0.400 0.000 1.010 228 I CA -0.909 60.188 61.300 -0.338 0.000 1.098 228 I CB 1.222 39.085 38.000 -0.229 0.000 1.266 228 I HN 0.164 nan 8.210 nan 0.000 0.434 229 Y N 6.597 126.908 120.300 0.020 0.000 2.345 229 Y HA 0.608 5.193 4.550 0.059 0.000 0.331 229 Y C -0.351 175.364 175.900 -0.309 0.000 0.959 229 Y CA -0.661 57.385 58.100 -0.090 0.000 1.204 229 Y CB 1.156 39.597 38.460 -0.031 0.000 1.135 229 Y HN 0.280 nan 8.280 nan 0.000 0.477 230 L N 4.287 125.281 121.223 -0.381 0.000 2.346 230 L HA 0.633 5.025 4.340 0.086 0.000 0.274 230 L C -1.279 175.213 176.870 -0.630 0.000 1.007 230 L CA -1.144 53.470 54.840 -0.376 0.000 0.818 230 L CB 1.809 43.686 42.059 -0.304 0.000 1.284 230 L HN 0.491 nan 8.230 nan 0.000 0.424 231 Y N -1.188 119.149 120.300 0.062 0.000 2.477 231 Y HA 0.273 4.857 4.550 0.058 0.000 0.347 231 Y C 0.896 176.810 175.900 0.023 0.000 0.981 231 Y CA -0.984 57.142 58.100 0.043 0.000 1.033 231 Y CB 2.136 40.618 38.460 0.036 0.000 1.245 231 Y HN 0.594 nan 8.280 nan 0.000 0.455 232 T N -2.752 111.903 114.554 0.167 0.000 3.188 232 T HA 0.316 4.718 4.350 0.086 0.000 0.250 232 T C 0.217 174.955 174.700 0.064 0.000 1.077 232 T CA 0.336 62.490 62.100 0.089 0.000 0.967 232 T CB -0.486 68.422 68.868 0.067 0.000 1.006 232 T HN 0.544 nan 8.240 nan 0.000 0.552 233 S N 0.000 115.748 115.700 0.081 0.000 2.498 233 S HA 0.000 4.522 4.470 0.086 0.000 0.327 233 S CA 0.000 58.213 58.200 0.022 0.000 1.107 233 S CB 0.000 63.208 63.200 0.013 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517