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 1z34_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE XXXXXERQNS FQNMMKIALE AAIKL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.082 52.037 0.076 0.000 0.836 1 A CB 0.000 19.061 19.000 0.101 0.000 0.831 2 T N -2.926 111.701 114.554 0.122 0.000 2.907 2 T HA 0.639 4.988 4.350 -0.001 0.000 0.290 2 T C -2.577 172.137 174.700 0.023 0.000 1.066 2 T CA -1.152 61.001 62.100 0.089 0.000 1.012 2 T CB 1.782 70.756 68.868 0.177 0.000 1.184 2 T HN -0.112 nan 8.240 nan 0.000 0.522 3 P HA 0.040 nan 4.420 nan 0.000 0.225 3 P C 0.217 177.216 177.300 -0.502 0.000 1.148 3 P CA 1.081 63.983 63.100 -0.330 0.000 0.779 3 P CB -0.087 31.324 31.700 -0.481 0.000 0.780 4 H N -3.565 115.520 119.070 0.025 0.000 2.923 4 H HA 0.338 4.893 4.556 -0.002 0.000 0.268 4 H C -0.038 175.375 175.328 0.142 0.000 1.148 4 H CA -0.356 55.724 56.048 0.053 0.000 1.146 4 H CB -0.010 29.704 29.762 -0.079 0.000 1.607 4 H HN 0.034 nan 8.280 nan 0.000 0.566 5 N N 0.112 118.940 118.700 0.213 0.000 2.519 5 N HA 0.095 4.834 4.740 -0.001 0.000 0.291 5 N C 0.207 175.840 175.510 0.205 0.000 1.107 5 N CA -0.048 53.131 53.050 0.215 0.000 0.904 5 N CB 1.150 39.776 38.487 0.233 0.000 1.500 5 N HN 0.114 nan 8.380 nan 0.000 0.510 6 S N 1.434 117.219 115.700 0.142 0.000 2.558 6 S HA 0.236 4.705 4.470 -0.001 0.000 0.217 6 S C 0.915 175.600 174.600 0.142 0.000 0.975 6 S CA -0.284 57.983 58.200 0.113 0.000 0.912 6 S CB 0.188 63.420 63.200 0.053 0.000 0.776 6 S HN 0.584 nan 8.310 nan 0.000 0.526 7 A N 2.032 124.961 122.820 0.183 0.000 2.346 7 A HA 0.508 4.827 4.320 -0.001 0.000 0.252 7 A C 0.373 178.220 177.584 0.438 0.000 1.089 7 A CA -0.630 51.524 52.037 0.194 0.000 0.797 7 A CB 0.192 19.231 19.000 0.064 0.000 1.047 7 A HN 0.678 nan 8.150 nan 0.000 0.494 8 Q N -0.148 119.863 119.800 0.352 0.000 2.359 8 Q HA 0.628 4.967 4.340 -0.001 0.000 0.275 8 Q C -1.010 175.208 176.000 0.363 0.000 1.082 8 Q CA -1.109 54.877 55.803 0.305 0.000 0.849 8 Q CB 1.155 29.972 28.738 0.132 0.000 1.377 8 Q HN 0.379 nan 8.270 nan 0.000 0.452 9 V N 1.394 121.404 119.914 0.161 0.000 2.625 9 V HA 0.171 4.290 4.120 -0.001 0.000 0.305 9 V C 1.349 177.551 176.094 0.180 0.000 1.055 9 V CA 1.746 64.140 62.300 0.156 0.000 1.209 9 V CB -0.501 31.329 31.823 0.012 0.000 0.877 9 V HN 1.150 nan 8.190 nan 0.000 0.489 10 G N 3.561 112.498 108.800 0.228 0.000 2.278 10 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.210 10 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.210 10 G C 0.476 175.443 174.900 0.113 0.000 1.000 10 G CA 0.225 45.412 45.100 0.145 0.000 0.635 10 G HN 0.648 nan 8.290 nan 0.000 0.495 11 D N 0.035 120.505 120.400 0.116 0.000 2.269 11 D HA 0.189 4.828 4.640 -0.001 0.000 0.208 11 D C 0.619 176.775 176.300 -0.241 0.000 0.963 11 D CA 0.588 54.540 54.000 -0.080 0.000 0.864 11 D CB -0.017 40.687 40.800 -0.160 0.000 0.936 11 D HN 0.381 nan 8.370 nan 0.000 0.505 12 F N 0.339 120.301 119.950 0.019 0.000 2.422 12 F HA 0.524 5.051 4.527 -0.001 0.000 0.333 12 F C 0.837 176.654 175.800 0.028 0.000 1.095 12 F CA -1.256 56.734 58.000 -0.017 0.000 1.038 12 F CB 1.106 40.056 39.000 -0.083 0.000 1.156 12 F HN -0.248 nan 8.300 nan 0.000 0.483 13 A N 2.002 124.941 122.820 0.198 0.000 2.327 13 A HA 0.201 4.521 4.320 -0.001 0.000 0.255 13 A C 1.201 178.876 177.584 0.151 0.000 1.099 13 A CA -0.144 51.976 52.037 0.139 0.000 0.801 13 A CB 0.066 19.130 19.000 0.106 0.000 1.062 13 A HN 0.934 nan 8.150 nan 0.000 0.496 14 E N -0.635 119.635 120.200 0.117 0.000 2.427 14 E HA 0.008 4.357 4.350 -0.001 0.000 0.196 14 E C -0.213 176.446 176.600 0.099 0.000 1.028 14 E CA 1.059 57.526 56.400 0.111 0.000 0.864 14 E CB -0.119 29.639 29.700 0.097 0.000 0.813 14 E HN 0.354 nan 8.360 nan 0.000 0.514 15 T N 1.204 115.811 114.554 0.087 0.000 2.812 15 T HA 0.462 4.811 4.350 -0.001 0.000 0.282 15 T C -1.046 173.690 174.700 0.060 0.000 0.990 15 T CA -0.677 61.463 62.100 0.066 0.000 0.960 15 T CB 1.999 70.898 68.868 0.052 0.000 0.948 15 T HN -0.057 nan 8.240 nan 0.000 0.438 16 V N 4.822 124.756 119.914 0.033 0.000 2.531 16 V HA 0.471 4.590 4.120 -0.001 0.000 0.301 16 V C -0.377 175.717 176.094 -0.000 0.000 1.034 16 V CA -0.926 61.389 62.300 0.024 0.000 0.865 16 V CB 1.768 33.576 31.823 -0.025 0.000 0.995 16 V HN 0.749 nan 8.190 nan 0.000 0.424 17 L N 5.626 126.848 121.223 -0.002 0.000 2.292 17 L HA 0.630 4.969 4.340 -0.001 0.000 0.284 17 L C -0.240 176.625 176.870 -0.008 0.000 1.065 17 L CA -0.069 54.757 54.840 -0.025 0.000 0.806 17 L CB 1.272 43.291 42.059 -0.067 0.000 1.175 17 L HN 0.521 nan 8.230 nan 0.000 0.431 18 M N 3.767 123.376 119.600 0.016 0.000 2.530 18 M HA 0.568 5.047 4.480 -0.001 0.000 0.307 18 M C -0.825 175.506 176.300 0.051 0.000 1.161 18 M CA -0.585 54.745 55.300 0.049 0.000 0.903 18 M CB 2.481 35.176 32.600 0.158 0.000 1.711 18 M HN 0.742 nan 8.290 nan 0.000 0.451 19 C N -1.059 118.133 119.300 -0.179 0.000 3.090 19 C HA 0.844 5.304 4.460 -0.001 0.000 0.305 19 C C 1.195 175.657 174.990 -0.880 0.000 1.292 19 C CA -0.434 58.400 59.018 -0.306 0.000 1.482 19 C CB 0.799 28.485 27.740 -0.090 0.000 1.897 19 C HN 1.057 nan 8.230 nan 0.000 0.469 20 G N -0.242 108.136 108.800 -0.704 0.000 2.404 20 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.215 20 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.215 20 G C 0.388 175.121 174.900 -0.279 0.000 1.174 20 G CA 1.184 45.963 45.100 -0.536 0.000 0.780 20 G HN 0.915 nan 8.290 nan 0.000 0.537 21 D N 0.844 121.144 120.400 -0.167 0.000 2.346 21 D HA 0.212 4.851 4.640 -0.001 0.000 0.260 21 D C -1.330 174.910 176.300 -0.099 0.000 1.252 21 D CA -2.132 51.807 54.000 -0.103 0.000 0.895 21 D CB 1.641 42.401 40.800 -0.066 0.000 1.097 21 D HN 0.012 nan 8.370 nan 0.000 0.489 22 P HA -0.087 nan 4.420 nan 0.000 0.218 22 P C 1.584 178.876 177.300 -0.014 0.000 1.148 22 P CA 0.784 63.851 63.100 -0.055 0.000 0.822 22 P CB 0.266 31.940 31.700 -0.043 0.000 0.784 23 L N -1.484 119.725 121.223 -0.024 0.000 2.291 23 L HA -0.057 4.282 4.340 -0.001 0.000 0.214 23 L C 2.599 179.450 176.870 -0.032 0.000 1.120 23 L CA 0.934 55.762 54.840 -0.019 0.000 0.799 23 L CB -0.437 41.604 42.059 -0.030 0.000 0.925 23 L HN -0.098 nan 8.230 nan 0.000 0.446 24 R N 0.872 121.348 120.500 -0.040 0.000 2.093 24 R HA -0.007 4.332 4.340 -0.001 0.000 0.224 24 R C 2.229 178.533 176.300 0.007 0.000 1.101 24 R CA 1.374 57.452 56.100 -0.035 0.000 0.979 24 R CB -0.397 29.887 30.300 -0.027 0.000 0.877 24 R HN 0.227 nan 8.270 nan 0.000 0.441 25 A N 0.786 123.607 122.820 0.002 0.000 1.933 25 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 25 A C 2.075 179.665 177.584 0.010 0.000 1.175 25 A CA 1.640 53.692 52.037 0.024 0.000 0.628 25 A CB -0.503 18.514 19.000 0.028 0.000 0.814 25 A HN 0.399 nan 8.150 nan 0.000 0.444 26 K N -0.704 119.697 120.400 0.001 0.000 2.025 26 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 26 K C 1.910 178.398 176.600 -0.186 0.000 1.049 26 K CA 1.432 57.643 56.287 -0.127 0.000 0.933 26 K CB -0.291 32.213 32.500 0.006 0.000 0.714 26 K HN 0.316 nan 8.250 nan 0.000 0.438 27 L N 1.651 122.825 121.223 -0.081 0.000 2.083 27 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 27 L C 1.937 178.811 176.870 0.007 0.000 1.083 27 L CA 1.490 56.297 54.840 -0.056 0.000 0.752 27 L CB -0.212 41.820 42.059 -0.045 0.000 0.899 27 L HN 0.257 nan 8.230 nan 0.000 0.433 28 I N -0.723 119.890 120.570 0.071 0.000 2.315 28 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 28 I C 2.534 178.736 176.117 0.142 0.000 1.117 28 I CA 1.077 62.508 61.300 0.219 0.000 1.404 28 I CB -0.546 37.533 38.000 0.133 0.000 1.071 28 I HN 0.357 nan 8.210 nan 0.000 0.419 29 A N 0.419 123.201 122.820 -0.064 0.000 1.898 29 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 29 A C 2.213 179.707 177.584 -0.150 0.000 1.181 29 A CA 1.985 53.924 52.037 -0.164 0.000 0.620 29 A CB -0.484 18.196 19.000 -0.534 0.000 0.819 29 A HN 0.402 nan 8.150 nan 0.000 0.442 30 E N -0.408 119.676 120.200 -0.194 0.000 2.152 30 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 30 E C 1.840 178.374 176.600 -0.110 0.000 0.983 30 E CA 1.906 58.217 56.400 -0.148 0.000 0.818 30 E CB -0.363 29.246 29.700 -0.152 0.000 0.758 30 E HN 0.494 nan 8.360 nan 0.000 0.467 31 T N -1.015 113.470 114.554 -0.115 0.000 2.976 31 T HA 0.003 4.352 4.350 -0.001 0.000 0.257 31 T C 0.797 175.274 174.700 -0.372 0.000 1.051 31 T CA 1.127 63.064 62.100 -0.272 0.000 1.141 31 T CB -0.208 68.422 68.868 -0.396 0.000 0.881 31 T HN 0.237 nan 8.240 nan 0.000 0.461 32 Y N 0.199 120.509 120.300 0.017 0.000 2.483 32 Y HA 0.472 5.022 4.550 -0.001 0.000 0.258 32 Y C 0.735 176.712 175.900 0.129 0.000 1.083 32 Y CA -0.505 57.641 58.100 0.075 0.000 1.283 32 Y CB 0.264 38.740 38.460 0.027 0.000 1.178 32 Y HN 0.029 nan 8.280 nan 0.000 0.515 33 L N 1.076 122.415 121.223 0.194 0.000 2.360 33 L HA 0.366 4.705 4.340 -0.001 0.000 0.271 33 L C -0.116 176.803 176.870 0.082 0.000 1.057 33 L CA -0.848 54.084 54.840 0.152 0.000 0.803 33 L CB 1.014 43.130 42.059 0.095 0.000 1.207 33 L HN -0.034 nan 8.230 nan 0.000 0.445 34 E N 1.561 121.806 120.200 0.076 0.000 2.191 34 E HA 0.203 4.553 4.350 -0.001 0.000 0.278 34 E C -0.419 176.199 176.600 0.029 0.000 0.972 34 E CA -0.423 55.998 56.400 0.035 0.000 0.804 34 E CB 1.256 30.968 29.700 0.021 0.000 1.110 34 E HN 0.554 nan 8.360 nan 0.000 0.394 35 N N 1.323 120.033 118.700 0.016 0.000 2.740 35 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 35 N C -2.363 173.165 175.510 0.031 0.000 1.062 35 N CA -0.132 52.929 53.050 0.018 0.000 0.704 35 N CB -0.880 37.617 38.487 0.016 0.000 0.968 35 N HN 0.317 nan 8.380 nan 0.000 0.547 36 P HA 0.038 nan 4.420 nan 0.000 0.267 36 P C -0.636 176.743 177.300 0.133 0.000 1.205 36 P CA 0.678 63.818 63.100 0.066 0.000 0.765 36 P CB 1.052 32.741 31.700 -0.019 0.000 0.828 37 K N 3.434 123.927 120.400 0.154 0.000 2.345 37 K HA 0.319 4.638 4.320 -0.001 0.000 0.255 37 K C -0.684 175.943 176.600 0.045 0.000 0.934 37 K CA -1.142 55.208 56.287 0.104 0.000 0.801 37 K CB 1.154 33.659 32.500 0.009 0.000 1.137 37 K HN 0.263 nan 8.250 nan 0.000 0.424 38 L N 6.431 127.607 121.223 -0.078 0.000 2.530 38 L HA 0.043 4.382 4.340 -0.001 0.000 0.273 38 L C 0.473 177.134 176.870 -0.348 0.000 1.141 38 L CA 0.489 55.025 54.840 -0.507 0.000 0.905 38 L CB 0.913 42.699 42.059 -0.456 0.000 1.202 38 L HN 0.594 nan 8.230 nan 0.000 0.473 39 V N 1.445 121.108 119.914 -0.418 0.000 3.644 39 V HA 0.441 4.561 4.120 -0.001 0.000 0.267 39 V C 0.361 176.275 176.094 -0.301 0.000 1.277 39 V CA 0.371 62.441 62.300 -0.385 0.000 1.096 39 V CB -0.525 30.921 31.823 -0.628 0.000 0.828 39 V HN 0.879 nan 8.190 nan 0.000 0.446 40 N N 0.570 119.112 118.700 -0.263 0.000 2.554 40 N HA 0.275 5.014 4.740 -0.001 0.000 0.271 40 N C -1.035 174.402 175.510 -0.121 0.000 1.081 40 N CA -0.150 52.837 53.050 -0.105 0.000 0.994 40 N CB 1.347 39.869 38.487 0.059 0.000 1.641 40 N HN 0.141 nan 8.380 nan 0.000 0.511 41 N N 2.648 121.303 118.700 -0.075 0.000 2.307 41 N HA 0.135 4.874 4.740 -0.001 0.000 0.248 41 N C -0.958 174.549 175.510 -0.006 0.000 1.322 41 N CA -0.168 52.843 53.050 -0.065 0.000 0.861 41 N CB 0.852 39.285 38.487 -0.090 0.000 1.303 41 N HN 0.192 nan 8.380 nan 0.000 0.498 42 V N 1.884 121.817 119.914 0.032 0.000 2.599 42 V HA 0.018 4.137 4.120 -0.001 0.000 0.300 42 V C 1.086 177.232 176.094 0.087 0.000 1.034 42 V CA 0.607 62.944 62.300 0.061 0.000 1.115 42 V CB 0.500 32.379 31.823 0.093 0.000 0.934 42 V HN 0.519 nan 8.190 nan 0.000 0.485 43 R N 2.784 123.326 120.500 0.071 0.000 3.875 43 R HA -0.200 4.139 4.340 -0.001 0.000 0.321 43 R C 1.189 177.521 176.300 0.053 0.000 1.196 43 R CA 0.640 56.788 56.100 0.080 0.000 0.868 43 R CB -1.903 28.485 30.300 0.147 0.000 1.333 43 R HN 1.538 nan 8.270 nan 0.000 0.522 44 G N 0.508 109.325 108.800 0.028 0.000 2.283 44 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.280 44 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.280 44 G C 0.589 175.485 174.900 -0.006 0.000 1.029 44 G CA 0.347 45.451 45.100 0.007 0.000 0.840 44 G HN 0.397 nan 8.290 nan 0.000 0.505 45 I N -0.310 120.251 120.570 -0.015 0.000 2.916 45 I HA 0.040 4.209 4.170 -0.001 0.000 0.267 45 I C 1.372 177.441 176.117 -0.080 0.000 1.263 45 I CA 0.943 62.195 61.300 -0.079 0.000 1.471 45 I CB -0.185 37.730 38.000 -0.141 0.000 1.089 45 I HN 0.457 nan 8.210 nan 0.000 0.468 46 Q N 0.737 120.505 119.800 -0.054 0.000 2.457 46 Q HA -0.152 4.187 4.340 -0.001 0.000 0.333 46 Q C 0.313 176.287 176.000 -0.043 0.000 1.448 46 Q CA 0.953 56.739 55.803 -0.030 0.000 0.891 46 Q CB -2.380 26.449 28.738 0.152 0.000 1.142 46 Q HN 0.590 nan 8.270 nan 0.000 0.375 47 G N 1.143 109.841 108.800 -0.171 0.000 2.350 47 G HA2 0.452 4.412 3.960 -0.001 0.000 0.306 47 G HA3 0.452 4.412 3.960 -0.001 0.000 0.306 47 G C -0.686 174.039 174.900 -0.292 0.000 1.094 47 G CA -0.242 44.821 45.100 -0.061 0.000 0.953 47 G HN 0.187 nan 8.290 nan 0.000 0.420 48 Y N 0.593 120.861 120.300 -0.052 0.000 2.549 48 Y HA 0.662 5.212 4.550 -0.001 0.000 0.339 48 Y C 0.653 176.480 175.900 -0.121 0.000 1.053 48 Y CA -0.620 57.422 58.100 -0.097 0.000 1.105 48 Y CB 2.904 41.338 38.460 -0.043 0.000 1.258 48 Y HN 0.391 nan 8.280 nan 0.000 0.478 49 T N 1.203 115.777 114.554 0.033 0.000 2.928 49 T HA 0.665 5.014 4.350 -0.001 0.000 0.296 49 T C -0.171 174.549 174.700 0.033 0.000 1.000 49 T CA -0.678 61.411 62.100 -0.017 0.000 0.989 49 T CB 1.374 70.151 68.868 -0.152 0.000 1.005 49 T HN 0.973 nan 8.240 nan 0.000 0.442 50 G N 1.548 110.381 108.800 0.054 0.000 3.003 50 G HA2 0.821 4.780 3.960 -0.001 0.000 0.243 50 G HA3 0.821 4.780 3.960 -0.001 0.000 0.243 50 G C -0.883 174.058 174.900 0.069 0.000 1.176 50 G CA -0.402 44.732 45.100 0.058 0.000 0.812 50 G HN 0.880 nan 8.290 nan 0.000 0.584 51 T N -2.989 111.615 114.554 0.083 0.000 2.903 51 T HA 0.646 4.995 4.350 -0.001 0.000 0.299 51 T C -1.807 172.990 174.700 0.162 0.000 1.093 51 T CA -0.585 61.575 62.100 0.100 0.000 1.002 51 T CB 2.212 71.114 68.868 0.057 0.000 1.127 51 T HN 0.877 nan 8.240 nan 0.000 0.488 52 Y N 1.445 121.762 120.300 0.029 0.000 2.329 52 Y HA 0.455 5.004 4.550 -0.001 0.000 0.328 52 Y C 0.272 176.187 175.900 0.025 0.000 0.992 52 Y CA -0.736 57.384 58.100 0.033 0.000 1.151 52 Y CB 1.128 39.609 38.460 0.035 0.000 1.150 52 Y HN 0.963 nan 8.280 nan 0.000 0.450 53 K N 4.711 124.865 120.400 -0.410 0.000 3.071 53 K HA -0.252 4.067 4.320 -0.001 0.000 0.265 53 K C 0.919 177.457 176.600 -0.103 0.000 1.060 53 K CA 0.997 57.106 56.287 -0.296 0.000 0.767 53 K CB -1.619 30.673 32.500 -0.347 0.000 1.241 53 K HN 1.336 nan 8.250 nan 0.000 0.486 54 G N -0.572 108.194 108.800 -0.056 0.000 2.234 54 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.260 54 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.260 54 G C 0.018 174.930 174.900 0.020 0.000 0.987 54 G CA 0.695 45.787 45.100 -0.013 0.000 0.625 54 G HN 0.173 nan 8.290 nan 0.000 0.532 55 K N 1.284 121.710 120.400 0.044 0.000 2.156 55 K HA 0.480 4.799 4.320 -0.001 0.000 0.271 55 K C -2.549 174.102 176.600 0.084 0.000 0.995 55 K CA -2.148 54.178 56.287 0.066 0.000 0.890 55 K CB 1.431 33.979 32.500 0.080 0.000 1.073 55 K HN 0.042 nan 8.250 nan 0.000 0.454 56 P HA 0.169 nan 4.420 nan 0.000 0.267 56 P C -0.483 176.866 177.300 0.082 0.000 1.205 56 P CA 0.150 63.291 63.100 0.069 0.000 0.765 56 P CB 0.456 32.191 31.700 0.059 0.000 0.828 57 I N 1.316 121.936 120.570 0.083 0.000 2.722 57 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 57 I C -1.158 175.008 176.117 0.081 0.000 1.267 57 I CA -0.372 60.977 61.300 0.080 0.000 1.036 57 I CB 1.844 39.890 38.000 0.076 0.000 1.281 57 I HN 0.166 nan 8.210 nan 0.000 0.423 58 S N 5.092 120.851 115.700 0.098 0.000 2.568 58 S HA 0.763 5.233 4.470 -0.001 0.000 0.302 58 S C -1.201 173.468 174.600 0.115 0.000 1.082 58 S CA -0.584 57.695 58.200 0.131 0.000 1.009 58 S CB 2.305 65.666 63.200 0.268 0.000 1.069 58 S HN 0.491 nan 8.310 nan 0.000 0.500 59 V N 3.640 123.635 119.914 0.136 0.000 2.760 59 V HA 0.842 4.961 4.120 -0.001 0.000 0.309 59 V C -1.216 174.958 176.094 0.134 0.000 1.077 59 V CA -0.534 61.825 62.300 0.098 0.000 0.910 59 V CB 1.760 33.623 31.823 0.067 0.000 1.008 59 V HN 0.981 nan 8.190 nan 0.000 0.424 60 M N 4.707 124.340 119.600 0.055 0.000 2.562 60 M HA 0.705 5.184 4.480 -0.001 0.000 0.281 60 M C -0.162 176.065 176.300 -0.122 0.000 1.195 60 M CA -0.106 55.195 55.300 0.002 0.000 0.888 60 M CB 2.089 34.693 32.600 0.007 0.000 1.731 60 M HN 0.882 nan 8.290 nan 0.000 0.493 61 G N 0.326 109.012 108.800 -0.190 0.000 2.572 61 G HA2 0.405 4.364 3.960 -0.001 0.000 0.261 61 G HA3 0.405 4.364 3.960 -0.001 0.000 0.261 61 G C -0.391 174.249 174.900 -0.434 0.000 1.197 61 G CA 0.129 45.045 45.100 -0.307 0.000 0.870 61 G HN 1.038 nan 8.290 nan 0.000 0.548 62 H N -2.007 116.889 119.070 -0.289 0.000 3.367 62 H HA 0.442 4.998 4.556 -0.001 0.000 0.257 62 H C 0.916 176.223 175.328 -0.036 0.000 1.201 62 H CA -0.097 55.770 56.048 -0.301 0.000 1.102 62 H CB -0.378 29.309 29.762 -0.125 0.000 1.656 62 H HN 1.414 nan 8.280 nan 0.000 0.662 63 G N 0.942 109.791 108.800 0.082 0.000 2.750 63 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.228 63 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.228 63 G C -0.476 174.561 174.900 0.229 0.000 1.367 63 G CA -0.187 45.006 45.100 0.156 0.000 0.871 63 G HN 0.404 nan 8.290 nan 0.000 0.560 64 M N 0.904 120.583 119.600 0.132 0.000 2.364 64 M HA 0.598 5.077 4.480 -0.001 0.000 0.334 64 M C 0.559 176.899 176.300 0.068 0.000 1.107 64 M CA 0.507 55.870 55.300 0.105 0.000 0.988 64 M CB 1.602 34.228 32.600 0.043 0.000 1.673 64 M HN 2.557 nan 8.290 nan 0.000 0.441 65 G N 1.274 110.098 108.800 0.040 0.000 2.650 65 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.686 65 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.686 65 G C -0.342 174.529 174.900 -0.048 0.000 1.205 65 G CA -1.076 44.020 45.100 -0.006 0.000 0.781 65 G HN 0.632 nan 8.290 nan 0.000 0.648 66 L N 1.582 122.757 121.223 -0.081 0.000 2.046 66 L HA 0.060 4.399 4.340 -0.001 0.000 0.208 66 L C 0.450 177.267 176.870 -0.089 0.000 1.077 66 L CA 2.943 57.717 54.840 -0.110 0.000 0.747 66 L CB -1.028 40.957 42.059 -0.124 0.000 0.896 66 L HN 0.532 nan 8.230 nan 0.000 0.432 67 P HA -0.150 nan 4.420 nan 0.000 0.216 67 P C 2.006 179.254 177.300 -0.087 0.000 1.150 67 P CA 1.493 64.551 63.100 -0.070 0.000 0.837 67 P CB 0.076 31.746 31.700 -0.050 0.000 0.786 68 S N -1.032 114.640 115.700 -0.047 0.000 2.345 68 S HA -0.110 4.359 4.470 -0.001 0.000 0.220 68 S C 1.860 176.477 174.600 0.027 0.000 1.031 68 S CA 0.782 58.975 58.200 -0.011 0.000 0.996 68 S CB -0.970 62.294 63.200 0.106 0.000 0.882 68 S HN -0.009 nan 8.310 nan 0.000 0.445 69 I N 0.817 121.395 120.570 0.012 0.000 2.493 69 I HA -0.160 4.009 4.170 -0.001 0.000 0.254 69 I C 2.043 178.126 176.117 -0.057 0.000 1.160 69 I CA 0.984 62.270 61.300 -0.023 0.000 1.445 69 I CB -0.240 37.594 38.000 -0.277 0.000 1.086 69 I HN 0.425 nan 8.210 nan 0.000 0.433 70 C N 0.660 119.905 119.300 -0.092 0.000 2.425 70 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 70 C C 2.557 177.474 174.990 -0.121 0.000 1.280 70 C CA 0.696 59.663 59.018 -0.085 0.000 1.744 70 C CB -0.871 26.820 27.740 -0.082 0.000 1.989 70 C HN 0.504 nan 8.230 nan 0.000 0.491 71 I N -0.492 119.940 120.570 -0.230 0.000 2.113 71 I HA -0.231 3.939 4.170 -0.001 0.000 0.238 71 I C 2.378 178.269 176.117 -0.376 0.000 1.070 71 I CA 1.888 62.949 61.300 -0.398 0.000 1.332 71 I CB -0.530 37.013 38.000 -0.762 0.000 1.044 71 I HN 0.282 nan 8.210 nan 0.000 0.402 72 Y N 0.737 120.919 120.300 -0.198 0.000 2.145 72 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 72 Y C 2.626 178.387 175.900 -0.231 0.000 1.145 72 Y CA 1.342 59.329 58.100 -0.188 0.000 1.148 72 Y CB -1.066 37.307 38.460 -0.144 0.000 0.981 72 Y HN 0.138 nan 8.280 nan 0.000 0.507 73 A N -0.094 122.683 122.820 -0.071 0.000 1.902 73 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 73 A C 2.178 179.622 177.584 -0.232 0.000 1.181 73 A CA 1.860 53.760 52.037 -0.229 0.000 0.623 73 A CB -0.787 18.157 19.000 -0.093 0.000 0.818 73 A HN 0.519 nan 8.150 nan 0.000 0.443 74 E N 0.068 120.220 120.200 -0.081 0.000 2.077 74 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 74 E C 1.847 178.337 176.600 -0.183 0.000 0.989 74 E CA 1.485 57.840 56.400 -0.076 0.000 0.800 74 E CB -0.172 29.545 29.700 0.028 0.000 0.746 74 E HN 0.733 nan 8.360 nan 0.000 0.452 75 E N 0.275 120.406 120.200 -0.114 0.000 2.106 75 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 75 E C 2.259 178.855 176.600 -0.007 0.000 0.984 75 E CA 0.945 57.322 56.400 -0.037 0.000 0.806 75 E CB -0.049 29.686 29.700 0.058 0.000 0.750 75 E HN 0.355 nan 8.360 nan 0.000 0.458 76 L N -0.036 121.108 121.223 -0.132 0.000 2.056 76 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 76 L C 2.324 179.090 176.870 -0.172 0.000 1.078 76 L CA 1.129 55.851 54.840 -0.197 0.000 0.749 76 L CB -0.390 41.383 42.059 -0.477 0.000 0.901 76 L HN 0.163 nan 8.230 nan 0.000 0.433 77 Y N -1.025 119.141 120.300 -0.223 0.000 2.184 77 Y HA -0.174 4.375 4.550 -0.002 0.000 0.290 77 Y C 3.038 178.714 175.900 -0.374 0.000 1.129 77 Y CA 1.283 59.201 58.100 -0.303 0.000 1.144 77 Y CB -0.815 37.360 38.460 -0.475 0.000 0.995 77 Y HN 0.087 nan 8.280 nan 0.000 0.513 78 S N -1.047 114.411 115.700 -0.403 0.000 2.345 78 S HA -0.135 4.334 4.470 -0.001 0.000 0.219 78 S C 2.056 176.594 174.600 -0.104 0.000 1.031 78 S CA 2.004 60.052 58.200 -0.253 0.000 0.984 78 S CB -0.502 62.561 63.200 -0.228 0.000 0.874 78 S HN 0.469 nan 8.310 nan 0.000 0.451 79 T N 0.020 114.480 114.554 -0.157 0.000 2.939 79 T HA 0.131 4.480 4.350 -0.001 0.000 0.254 79 T C 0.930 175.383 174.700 -0.412 0.000 1.041 79 T CA 0.860 62.774 62.100 -0.310 0.000 1.142 79 T CB -0.320 68.253 68.868 -0.492 0.000 0.874 79 T HN 0.510 nan 8.240 nan 0.000 0.452 80 Y N 1.350 121.632 120.300 -0.030 0.000 2.461 80 Y HA 0.267 4.816 4.550 -0.001 0.000 0.277 80 Y C 0.682 176.603 175.900 0.034 0.000 1.182 80 Y CA -0.483 57.628 58.100 0.018 0.000 1.276 80 Y CB 0.008 38.465 38.460 -0.004 0.000 1.087 80 Y HN -0.093 nan 8.280 nan 0.000 0.519 81 K N -0.991 119.468 120.400 0.097 0.000 3.020 81 K HA -0.182 4.137 4.320 -0.001 0.000 0.266 81 K C -0.201 176.484 176.600 0.142 0.000 1.067 81 K CA 0.378 56.731 56.287 0.109 0.000 0.780 81 K CB -2.466 30.090 32.500 0.093 0.000 1.220 81 K HN 0.179 nan 8.250 nan 0.000 0.483 82 V N 1.351 121.349 119.914 0.140 0.000 2.872 82 V HA -0.043 4.076 4.120 -0.001 0.000 0.307 82 V C 1.758 177.999 176.094 0.244 0.000 1.072 82 V CA 0.442 62.819 62.300 0.130 0.000 1.148 82 V CB 1.029 32.835 31.823 -0.028 0.000 0.954 82 V HN 0.185 nan 8.190 nan 0.000 0.490 83 K N 1.410 121.934 120.400 0.205 0.000 2.329 83 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 83 K C 0.423 177.172 176.600 0.247 0.000 1.085 83 K CA 0.581 56.992 56.287 0.207 0.000 0.961 83 K CB 0.597 33.172 32.500 0.124 0.000 0.971 83 K HN 0.693 nan 8.250 nan 0.000 0.502 84 T N 1.660 116.339 114.554 0.209 0.000 2.881 84 T HA 0.555 4.905 4.350 -0.001 0.000 0.290 84 T C -0.410 174.376 174.700 0.143 0.000 1.000 84 T CA -0.477 61.734 62.100 0.185 0.000 0.978 84 T CB 1.833 70.760 68.868 0.097 0.000 0.997 84 T HN -0.094 nan 8.240 nan 0.000 0.443 85 I N 3.757 124.431 120.570 0.173 0.000 2.418 85 I HA 0.496 4.665 4.170 -0.001 0.000 0.287 85 I C -0.701 175.474 176.117 0.096 0.000 1.008 85 I CA -0.833 60.513 61.300 0.076 0.000 1.104 85 I CB 1.644 39.650 38.000 0.010 0.000 1.264 85 I HN 0.476 nan 8.210 nan 0.000 0.438 86 I N 6.307 126.905 120.570 0.047 0.000 2.382 86 I HA 0.374 4.543 4.170 -0.001 0.000 0.286 86 I C 0.150 176.285 176.117 0.029 0.000 1.002 86 I CA -0.623 60.699 61.300 0.038 0.000 1.135 86 I CB 1.554 39.544 38.000 -0.015 0.000 1.288 86 I HN 0.528 nan 8.210 nan 0.000 0.448 87 R N 6.114 126.650 120.500 0.060 0.000 2.298 87 R HA 0.562 4.901 4.340 -0.001 0.000 0.310 87 R C -1.394 174.900 176.300 -0.010 0.000 1.068 87 R CA -0.205 55.930 56.100 0.058 0.000 0.957 87 R CB 0.930 31.267 30.300 0.062 0.000 1.003 87 R HN 0.454 nan 8.270 nan 0.000 0.454 88 V N 4.026 123.925 119.914 -0.025 0.000 2.680 88 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 88 V C 0.579 176.633 176.094 -0.067 0.000 1.052 88 V CA 0.103 62.333 62.300 -0.116 0.000 0.908 88 V CB 1.721 33.435 31.823 -0.181 0.000 1.001 88 V HN 1.106 nan 8.190 nan 0.000 0.431 89 G N 2.681 111.414 108.800 -0.111 0.000 2.455 89 G HA2 0.456 4.415 3.960 -0.001 0.000 0.223 89 G HA3 0.456 4.415 3.960 -0.001 0.000 0.223 89 G C -0.494 174.431 174.900 0.042 0.000 1.226 89 G CA 0.209 45.325 45.100 0.027 0.000 0.948 89 G HN 0.977 nan 8.290 nan 0.000 0.478 90 T N -2.408 112.211 114.554 0.108 0.000 2.940 90 T HA 0.793 5.142 4.350 -0.001 0.000 0.288 90 T C 0.181 174.940 174.700 0.098 0.000 1.045 90 T CA 0.087 62.253 62.100 0.109 0.000 1.018 90 T CB 1.274 70.230 68.868 0.147 0.000 1.151 90 T HN 2.318 nan 8.240 nan 0.000 0.529 91 C N -1.187 118.173 119.300 0.100 0.000 3.321 91 C HA 0.949 5.409 4.460 -0.001 0.000 0.329 91 C C 0.224 175.267 174.990 0.088 0.000 1.394 91 C CA -0.710 58.380 59.018 0.121 0.000 1.291 91 C CB 0.896 28.734 27.740 0.163 0.000 1.606 91 C HN 1.360 nan 8.230 nan 0.000 0.463 92 G N 0.692 109.529 108.800 0.062 0.000 2.368 92 G HA2 0.737 4.696 3.960 -0.001 0.000 0.320 92 G HA3 0.737 4.696 3.960 -0.001 0.000 0.320 92 G C 0.073 174.917 174.900 -0.093 0.000 1.158 92 G CA 0.231 45.319 45.100 -0.021 0.000 0.912 92 G HN 1.670 nan 8.290 nan 0.000 0.456 93 A N 2.238 124.929 122.820 -0.216 0.000 2.462 93 A HA 0.560 4.879 4.320 -0.001 0.000 0.243 93 A C 0.807 178.006 177.584 -0.641 0.000 1.076 93 A CA -0.143 51.657 52.037 -0.395 0.000 0.773 93 A CB 0.368 19.071 19.000 -0.495 0.000 1.010 93 A HN 0.669 nan 8.150 nan 0.000 0.493 94 I N 0.113 120.471 120.570 -0.353 0.000 3.393 94 I HA 0.063 4.232 4.170 -0.001 0.000 0.250 94 I C 0.783 176.887 176.117 -0.022 0.000 1.122 94 I CA -0.124 61.062 61.300 -0.190 0.000 1.484 94 I CB -0.226 37.755 38.000 -0.032 0.000 1.468 94 I HN 0.659 nan 8.210 nan 0.000 0.461 95 D N 2.373 122.809 120.400 0.059 0.000 2.525 95 D HA -0.067 4.572 4.640 -0.001 0.000 0.235 95 D C 1.072 177.513 176.300 0.234 0.000 1.137 95 D CA 0.226 54.318 54.000 0.153 0.000 0.868 95 D CB 1.041 41.939 40.800 0.162 0.000 1.180 95 D HN 0.078 nan 8.370 nan 0.000 0.465 96 M N 2.524 122.250 119.600 0.210 0.000 2.358 96 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 96 M C 0.886 177.217 176.300 0.051 0.000 1.064 96 M CA 1.208 56.611 55.300 0.171 0.000 1.093 96 M CB -0.408 32.269 32.600 0.127 0.000 1.401 96 M HN 0.393 nan 8.290 nan 0.000 0.440 97 D N -0.166 120.252 120.400 0.030 0.000 2.339 97 D HA 0.141 4.780 4.640 -0.001 0.000 0.217 97 D C 0.412 176.587 176.300 -0.208 0.000 1.050 97 D CA 0.249 54.223 54.000 -0.043 0.000 0.856 97 D CB 0.883 41.710 40.800 0.044 0.000 0.922 97 D HN 0.188 nan 8.370 nan 0.000 0.518 98 I N 1.451 121.894 120.570 -0.211 0.000 2.392 98 I HA 0.182 4.352 4.170 -0.001 0.000 0.295 98 I C 0.472 176.401 176.117 -0.313 0.000 0.985 98 I CA -0.333 60.869 61.300 -0.163 0.000 1.221 98 I CB 1.165 39.149 38.000 -0.027 0.000 1.366 98 I HN -0.086 nan 8.210 nan 0.000 0.467 99 H N 3.042 122.211 119.070 0.165 0.000 2.834 99 H HA 0.335 4.890 4.556 -0.001 0.000 0.369 99 H C -0.257 175.143 175.328 0.120 0.000 1.174 99 H CA -0.622 55.533 56.048 0.179 0.000 1.165 99 H CB 1.694 31.537 29.762 0.134 0.000 1.820 99 H HN 0.396 nan 8.280 nan 0.000 0.558 100 T N 1.791 116.494 114.554 0.249 0.000 2.933 100 T HA 0.018 4.368 4.350 -0.001 0.000 0.306 100 T C 0.884 175.660 174.700 0.127 0.000 1.045 100 T CA 0.480 62.669 62.100 0.148 0.000 1.143 100 T CB 0.248 69.184 68.868 0.113 0.000 1.003 100 T HN 0.627 nan 8.240 nan 0.000 0.540 101 R N -0.469 120.091 120.500 0.100 0.000 3.426 101 R HA -0.121 4.218 4.340 -0.001 0.000 0.478 101 R C -0.480 175.864 176.300 0.074 0.000 0.673 101 R CA 0.831 56.982 56.100 0.086 0.000 1.455 101 R CB -1.327 29.020 30.300 0.079 0.000 2.122 101 R HN 0.563 nan 8.270 nan 0.000 0.418 102 D N 0.887 121.338 120.400 0.086 0.000 2.368 102 D HA 0.276 4.915 4.640 -0.001 0.000 0.240 102 D C 0.321 176.639 176.300 0.031 0.000 1.169 102 D CA 0.351 54.392 54.000 0.068 0.000 0.906 102 D CB 0.524 41.375 40.800 0.085 0.000 1.187 102 D HN 0.122 nan 8.370 nan 0.000 0.435 103 I N 1.204 121.779 120.570 0.009 0.000 2.378 103 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 103 I C -0.525 175.571 176.117 -0.036 0.000 0.992 103 I CA -0.786 60.493 61.300 -0.035 0.000 1.154 103 I CB 1.617 39.584 38.000 -0.054 0.000 1.315 103 I HN -0.107 nan 8.210 nan 0.000 0.448 104 V N 7.435 127.304 119.914 -0.075 0.000 2.495 104 V HA 0.474 4.593 4.120 -0.001 0.000 0.298 104 V C -0.101 175.883 176.094 -0.183 0.000 1.031 104 V CA -0.539 61.725 62.300 -0.060 0.000 0.871 104 V CB 2.174 34.020 31.823 0.038 0.000 0.988 104 V HN 0.468 nan 8.190 nan 0.000 0.432 105 I N 4.816 125.346 120.570 -0.068 0.000 2.355 105 I HA 0.412 4.581 4.170 -0.001 0.000 0.288 105 I C -0.827 175.369 176.117 0.133 0.000 0.999 105 I CA -0.363 60.893 61.300 -0.073 0.000 1.163 105 I CB 1.234 39.210 38.000 -0.040 0.000 1.316 105 I HN 0.377 nan 8.210 nan 0.000 0.454 106 F N 4.095 124.090 119.950 0.076 0.000 2.438 106 F HA 0.147 4.673 4.527 -0.001 0.000 0.356 106 F C 1.800 177.647 175.800 0.078 0.000 1.099 106 F CA -1.011 57.061 58.000 0.121 0.000 1.185 106 F CB 0.767 39.911 39.000 0.241 0.000 1.115 106 F HN 0.518 nan 8.300 nan 0.000 0.526 107 T N -1.746 112.959 114.554 0.251 0.000 3.014 107 T HA 0.186 4.535 4.350 -0.001 0.000 0.263 107 T C 0.529 175.288 174.700 0.099 0.000 1.078 107 T CA 0.796 62.964 62.100 0.113 0.000 1.135 107 T CB -0.118 68.797 68.868 0.078 0.000 0.895 107 T HN 0.545 nan 8.240 nan 0.000 0.480 108 S N -0.415 115.398 115.700 0.189 0.000 2.655 108 S HA 0.725 5.194 4.470 -0.001 0.000 0.266 108 S C -1.809 172.908 174.600 0.195 0.000 1.149 108 S CA -0.805 57.548 58.200 0.255 0.000 0.818 108 S CB 1.254 64.530 63.200 0.127 0.000 1.130 108 S HN 1.034 nan 8.310 nan 0.000 0.476 109 A N -0.006 122.929 122.820 0.191 0.000 2.459 109 A HA 0.891 5.210 4.320 -0.001 0.000 0.296 109 A C 0.132 177.748 177.584 0.054 0.000 1.039 109 A CA -0.263 51.772 52.037 -0.004 0.000 0.698 109 A CB 1.077 19.971 19.000 -0.178 0.000 1.261 109 A HN 1.690 nan 8.150 nan 0.000 0.405 110 G N -0.194 108.711 108.800 0.176 0.000 2.557 110 G HA2 0.656 4.615 3.960 -0.001 0.000 0.292 110 G HA3 0.656 4.615 3.960 -0.001 0.000 0.292 110 G C -0.167 174.583 174.900 -0.250 0.000 1.237 110 G CA 0.197 45.422 45.100 0.208 0.000 0.978 110 G HN 1.267 nan 8.290 nan 0.000 0.498 111 T N -2.235 112.163 114.554 -0.260 0.000 2.830 111 T HA 0.282 4.631 4.350 -0.001 0.000 0.322 111 T C -0.017 174.565 174.700 -0.197 0.000 1.501 111 T CA -0.316 61.406 62.100 -0.630 0.000 1.036 111 T CB 0.873 69.510 68.868 -0.386 0.000 1.379 111 T HN 0.714 nan 8.240 nan 0.000 0.493 112 N N 1.046 119.638 118.700 -0.180 0.000 2.214 112 N HA 0.227 4.966 4.740 -0.001 0.000 0.214 112 N C 0.436 175.931 175.510 -0.024 0.000 1.132 112 N CA -0.666 52.408 53.050 0.040 0.000 0.856 112 N CB 0.745 39.336 38.487 0.173 0.000 1.020 112 N HN 0.316 nan 8.380 nan 0.000 0.509 113 S N 0.731 116.379 115.700 -0.087 0.000 2.632 113 S HA 0.170 4.639 4.470 -0.001 0.000 0.267 113 S C 0.844 175.420 174.600 -0.039 0.000 1.276 113 S CA -0.432 57.727 58.200 -0.068 0.000 0.998 113 S CB 1.741 64.878 63.200 -0.106 0.000 0.953 113 S HN 0.241 nan 8.310 nan 0.000 0.547 114 K N 1.721 122.103 120.400 -0.030 0.000 2.353 114 K HA 0.321 4.640 4.320 -0.001 0.000 0.195 114 K C 1.613 178.201 176.600 -0.020 0.000 1.031 114 K CA 0.022 56.300 56.287 -0.015 0.000 1.079 114 K CB -0.080 32.414 32.500 -0.010 0.000 0.857 114 K HN 0.658 nan 8.250 nan 0.000 0.535 115 I N 1.518 122.064 120.570 -0.040 0.000 2.151 115 I HA -0.401 3.769 4.170 -0.001 0.000 0.243 115 I C 1.448 177.535 176.117 -0.050 0.000 1.080 115 I CA 1.724 62.994 61.300 -0.050 0.000 1.339 115 I CB -0.306 37.650 38.000 -0.074 0.000 1.039 115 I HN 0.307 nan 8.210 nan 0.000 0.409 116 N N 0.032 118.699 118.700 -0.055 0.000 2.244 116 N HA -0.118 4.621 4.740 -0.001 0.000 0.183 116 N C 1.889 177.444 175.510 0.075 0.000 1.016 116 N CA 0.564 53.581 53.050 -0.054 0.000 0.866 116 N CB -0.013 38.438 38.487 -0.060 0.000 0.980 116 N HN 0.310 nan 8.380 nan 0.000 0.430 117 R N 0.678 121.222 120.500 0.073 0.000 2.090 117 R HA 0.039 4.378 4.340 -0.001 0.000 0.228 117 R C 2.021 178.351 176.300 0.049 0.000 1.110 117 R CA 0.761 56.915 56.100 0.089 0.000 0.973 117 R CB -0.187 30.140 30.300 0.046 0.000 0.869 117 R HN 0.273 nan 8.270 nan 0.000 0.440 118 I N 1.238 121.821 120.570 0.021 0.000 2.252 118 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 118 I C 2.232 178.363 176.117 0.022 0.000 1.102 118 I CA 1.373 62.676 61.300 0.005 0.000 1.385 118 I CB -0.181 37.815 38.000 -0.008 0.000 1.064 118 I HN 0.202 nan 8.210 nan 0.000 0.414 119 R N 0.041 120.564 120.500 0.038 0.000 2.275 119 R HA -0.011 4.328 4.340 -0.001 0.000 0.199 119 R C 1.194 177.616 176.300 0.203 0.000 0.989 119 R CA 0.646 56.782 56.100 0.059 0.000 1.016 119 R CB -0.299 29.990 30.300 -0.019 0.000 0.918 119 R HN 0.267 nan 8.270 nan 0.000 0.473 120 F N 2.044 122.004 119.950 0.016 0.000 2.879 120 F HA 0.375 4.901 4.527 -0.001 0.000 0.354 120 F C -0.164 175.640 175.800 0.006 0.000 1.291 120 F CA -0.941 57.114 58.000 0.092 0.000 1.238 120 F CB 0.394 39.539 39.000 0.243 0.000 1.005 120 F HN -0.122 nan 8.300 nan 0.000 0.508 121 M N 1.364 120.894 119.600 -0.116 0.000 2.253 121 M HA -0.331 4.148 4.480 -0.001 0.000 0.199 121 M C 0.359 176.332 176.300 -0.544 0.000 0.342 121 M CA 1.287 56.398 55.300 -0.316 0.000 0.417 121 M CB -1.487 30.896 32.600 -0.363 0.000 1.338 121 M HN 0.474 nan 8.290 nan 0.000 0.920 122 D N -1.065 119.168 120.400 -0.278 0.000 3.012 122 D HA -0.180 4.459 4.640 -0.001 0.000 0.222 122 D C -0.150 176.017 176.300 -0.221 0.000 1.167 122 D CA 1.551 55.421 54.000 -0.217 0.000 0.854 122 D CB -0.192 40.483 40.800 -0.208 0.000 1.107 122 D HN 0.735 nan 8.370 nan 0.000 0.421 123 H N -0.228 118.822 119.070 -0.034 0.000 2.669 123 H HA 0.475 5.029 4.556 -0.002 0.000 0.318 123 H C -0.031 175.435 175.328 0.230 0.000 1.429 123 H CA -0.374 55.668 56.048 -0.010 0.000 1.460 123 H CB 0.281 29.883 29.762 -0.266 0.000 1.784 123 H HN -0.059 nan 8.280 nan 0.000 0.750 124 D N 0.704 121.347 120.400 0.406 0.000 2.365 124 D HA 0.082 4.721 4.640 -0.001 0.000 0.237 124 D C -0.567 175.999 176.300 0.443 0.000 1.190 124 D CA 0.043 54.251 54.000 0.346 0.000 0.867 124 D CB -0.272 40.644 40.800 0.194 0.000 1.050 124 D HN 0.284 nan 8.370 nan 0.000 0.491 125 Y N 4.245 124.694 120.300 0.247 0.000 2.327 125 Y HA 0.343 4.892 4.550 -0.003 0.000 0.336 125 Y C -1.920 173.953 175.900 -0.046 0.000 1.035 125 Y CA -2.148 55.895 58.100 -0.095 0.000 1.165 125 Y CB 1.268 39.563 38.460 -0.275 0.000 1.181 125 Y HN 0.255 nan 8.280 nan 0.000 0.494 126 P HA 0.214 nan 4.420 nan 0.000 0.274 126 P C -1.107 176.309 177.300 0.192 0.000 1.504 126 P CA -0.214 62.900 63.100 0.023 0.000 1.011 126 P CB 0.642 32.288 31.700 -0.091 0.000 1.366 127 A N 3.888 126.899 122.820 0.318 0.000 2.535 127 A HA 0.286 4.605 4.320 -0.001 0.000 0.290 127 A C 0.457 178.300 177.584 0.431 0.000 1.270 127 A CA 0.393 52.663 52.037 0.388 0.000 0.937 127 A CB -0.786 18.351 19.000 0.229 0.000 1.096 127 A HN 0.468 nan 8.150 nan 0.000 0.534 128 T N 2.305 117.037 114.554 0.297 0.000 2.797 128 T HA 0.585 4.934 4.350 -0.001 0.000 0.279 128 T C 0.516 174.980 174.700 -0.394 0.000 0.991 128 T CA 0.165 62.291 62.100 0.044 0.000 0.979 128 T CB 1.582 70.446 68.868 -0.006 0.000 0.943 128 T HN 0.935 nan 8.240 nan 0.000 0.444 129 A N 2.771 125.122 122.820 -0.782 0.000 2.445 129 A HA 0.491 4.810 4.320 -0.001 0.000 0.242 129 A C 0.696 178.013 177.584 -0.444 0.000 1.075 129 A CA -0.488 50.842 52.037 -1.178 0.000 0.777 129 A CB -0.012 18.531 19.000 -0.762 0.000 1.013 129 A HN 0.767 nan 8.150 nan 0.000 0.493 130 S N 1.220 116.723 115.700 -0.328 0.000 2.525 130 S HA 0.057 4.526 4.470 -0.001 0.000 0.285 130 S C 0.764 175.333 174.600 -0.052 0.000 1.283 130 S CA -0.118 58.013 58.200 -0.115 0.000 1.072 130 S CB -0.118 63.039 63.200 -0.071 0.000 0.867 130 S HN 0.656 nan 8.310 nan 0.000 0.492 131 F N 3.228 123.115 119.950 -0.105 0.000 2.154 131 F HA -0.208 4.318 4.527 -0.002 0.000 0.301 131 F C 1.693 177.459 175.800 -0.057 0.000 1.087 131 F CA 1.771 59.725 58.000 -0.077 0.000 1.274 131 F CB -0.151 38.814 39.000 -0.059 0.000 1.009 131 F HN 0.552 nan 8.300 nan 0.000 0.485 132 D N -0.177 120.172 120.400 -0.084 0.000 2.117 132 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 132 D C 2.524 178.711 176.300 -0.188 0.000 0.987 132 D CA 1.653 55.565 54.000 -0.147 0.000 0.829 132 D CB -0.489 40.293 40.800 -0.029 0.000 0.961 132 D HN 0.247 nan 8.370 nan 0.000 0.460 133 V N 0.672 120.502 119.914 -0.139 0.000 2.427 133 V HA -0.173 3.947 4.120 -0.001 0.000 0.248 133 V C 2.655 178.652 176.094 -0.163 0.000 1.051 133 V CA 0.852 63.080 62.300 -0.121 0.000 1.048 133 V CB -0.377 31.397 31.823 -0.081 0.000 0.666 133 V HN 0.041 nan 8.190 nan 0.000 0.456 134 V N -0.973 118.811 119.914 -0.217 0.000 2.295 134 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 134 V C 2.557 178.489 176.094 -0.270 0.000 1.049 134 V CA 2.267 64.439 62.300 -0.212 0.000 1.024 134 V CB -0.751 30.952 31.823 -0.200 0.000 0.648 134 V HN 0.628 nan 8.190 nan 0.000 0.447 135 C N 0.208 119.241 119.300 -0.445 0.000 2.432 135 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 135 C C 3.120 177.980 174.990 -0.216 0.000 1.249 135 C CA 0.846 59.627 59.018 -0.396 0.000 1.725 135 C CB -1.340 26.069 27.740 -0.552 0.000 2.028 135 C HN 0.639 nan 8.230 nan 0.000 0.477 136 A N 0.196 122.907 122.820 -0.181 0.000 1.908 136 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 136 A C 2.102 179.626 177.584 -0.099 0.000 1.181 136 A CA 1.555 53.525 52.037 -0.113 0.000 0.627 136 A CB -0.602 18.345 19.000 -0.089 0.000 0.818 136 A HN 0.627 nan 8.150 nan 0.000 0.445 137 L N -0.681 120.475 121.223 -0.111 0.000 2.056 137 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 137 L C 2.522 179.339 176.870 -0.087 0.000 1.078 137 L CA 1.016 55.797 54.840 -0.098 0.000 0.749 137 L CB -0.506 41.492 42.059 -0.100 0.000 0.901 137 L HN 0.251 nan 8.230 nan 0.000 0.433 138 V N -0.433 119.424 119.914 -0.094 0.000 2.358 138 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 138 V C 2.109 178.166 176.094 -0.061 0.000 1.047 138 V CA 1.766 64.022 62.300 -0.073 0.000 1.035 138 V CB -0.517 31.259 31.823 -0.078 0.000 0.658 138 V HN 0.422 nan 8.190 nan 0.000 0.452 139 D N 0.630 120.988 120.400 -0.069 0.000 2.117 139 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 139 D C 2.259 178.536 176.300 -0.038 0.000 0.987 139 D CA 1.710 55.680 54.000 -0.049 0.000 0.829 139 D CB -0.304 40.465 40.800 -0.052 0.000 0.961 139 D HN 0.436 nan 8.370 nan 0.000 0.460 140 A N 1.284 124.077 122.820 -0.045 0.000 1.908 140 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 140 A C 2.358 179.922 177.584 -0.034 0.000 1.181 140 A CA 2.396 54.412 52.037 -0.036 0.000 0.627 140 A CB -0.735 18.236 19.000 -0.048 0.000 0.818 140 A HN 0.248 nan 8.150 nan 0.000 0.445 141 A N -0.377 122.418 122.820 -0.043 0.000 1.902 141 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 141 A C 2.131 179.701 177.584 -0.023 0.000 1.181 141 A CA 1.877 53.892 52.037 -0.036 0.000 0.623 141 A CB -0.404 18.571 19.000 -0.042 0.000 0.818 141 A HN 0.559 nan 8.150 nan 0.000 0.443 142 K N -0.633 119.754 120.400 -0.022 0.000 2.062 142 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 142 K C 1.956 178.551 176.600 -0.009 0.000 1.051 142 K CA 1.224 57.503 56.287 -0.014 0.000 0.941 142 K CB -0.096 32.395 32.500 -0.015 0.000 0.719 142 K HN 0.358 nan 8.250 nan 0.000 0.440 143 E N 0.943 121.137 120.200 -0.010 0.000 2.106 143 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 143 E C 1.925 178.525 176.600 0.001 0.000 0.984 143 E CA 1.005 57.403 56.400 -0.003 0.000 0.806 143 E CB -0.048 29.651 29.700 -0.002 0.000 0.750 143 E HN 0.309 nan 8.360 nan 0.000 0.458 144 L N 0.488 121.710 121.223 -0.001 0.000 2.554 144 L HA 0.028 4.367 4.340 -0.001 0.000 0.226 144 L C 0.430 177.302 176.870 0.002 0.000 1.137 144 L CA -0.053 54.789 54.840 0.004 0.000 0.863 144 L CB -0.417 41.642 42.059 0.001 0.000 0.985 144 L HN 0.108 nan 8.230 nan 0.000 0.451 145 N N 0.992 119.691 118.700 -0.001 0.000 2.738 145 N HA -0.227 4.512 4.740 -0.001 0.000 0.249 145 N C -0.606 174.904 175.510 0.001 0.000 1.047 145 N CA 0.431 53.481 53.050 0.000 0.000 0.707 145 N CB -1.168 37.321 38.487 0.004 0.000 0.937 145 N HN 0.316 nan 8.380 nan 0.000 0.545 146 I N 0.734 121.301 120.570 -0.005 0.000 2.339 146 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 146 I C -1.810 174.303 176.117 -0.006 0.000 0.994 146 I CA -2.072 59.225 61.300 -0.005 0.000 1.191 146 I CB 1.370 39.362 38.000 -0.014 0.000 1.343 146 I HN 0.026 nan 8.210 nan 0.000 0.458 147 P HA 0.171 nan 4.420 nan 0.000 0.263 147 P C -0.941 176.361 177.300 0.003 0.000 1.195 147 P CA 0.026 63.130 63.100 0.007 0.000 0.762 147 P CB 0.650 32.360 31.700 0.017 0.000 0.799 148 A N 2.958 125.778 122.820 0.000 0.000 2.488 148 A HA 0.613 4.932 4.320 -0.001 0.000 0.298 148 A C -1.035 176.553 177.584 0.007 0.000 1.044 148 A CA -0.779 51.255 52.037 -0.005 0.000 0.693 148 A CB 1.233 20.217 19.000 -0.027 0.000 1.272 148 A HN 0.261 nan 8.150 nan 0.000 0.402 149 K N 0.676 121.087 120.400 0.019 0.000 2.201 149 K HA 0.596 4.915 4.320 -0.001 0.000 0.278 149 K C -0.671 175.957 176.600 0.048 0.000 1.027 149 K CA -0.252 56.056 56.287 0.035 0.000 0.909 149 K CB 1.610 34.140 32.500 0.051 0.000 1.062 149 K HN 0.381 nan 8.250 nan 0.000 0.465 150 V N 2.285 122.228 119.914 0.048 0.000 2.417 150 V HA 0.883 5.002 4.120 -0.001 0.000 0.291 150 V C 0.464 176.607 176.094 0.081 0.000 1.024 150 V CA -0.339 62.000 62.300 0.065 0.000 0.861 150 V CB 1.150 32.995 31.823 0.036 0.000 0.985 150 V HN 0.902 nan 8.190 nan 0.000 0.436 151 G N 3.932 112.811 108.800 0.131 0.000 2.321 151 G HA2 0.279 4.238 3.960 -0.001 0.000 0.296 151 G HA3 0.279 4.238 3.960 -0.001 0.000 0.296 151 G C -1.438 173.520 174.900 0.096 0.000 1.287 151 G CA -1.079 44.073 45.100 0.087 0.000 0.846 151 G HN 0.519 nan 8.290 nan 0.000 0.508 152 K N -0.183 120.186 120.400 -0.051 0.000 2.382 152 K HA 0.487 4.807 4.320 -0.001 0.000 0.275 152 K C 0.566 177.037 176.600 -0.216 0.000 1.009 152 K CA 0.435 56.618 56.287 -0.174 0.000 0.970 152 K CB 1.147 33.359 32.500 -0.480 0.000 0.934 152 K HN 0.710 nan 8.250 nan 0.000 0.479 153 G N 1.234 109.738 108.800 -0.493 0.000 2.735 153 G HA2 0.651 4.610 3.960 -0.001 0.000 0.301 153 G HA3 0.651 4.610 3.960 -0.001 0.000 0.301 153 G C -1.759 173.085 174.900 -0.093 0.000 1.279 153 G CA -0.513 44.050 45.100 -0.895 0.000 1.019 153 G HN 0.457 nan 8.290 nan 0.000 0.497 154 F N 0.282 120.095 119.950 -0.229 0.000 2.573 154 F HA 0.577 5.103 4.527 -0.001 0.000 0.316 154 F C -0.383 175.339 175.800 -0.129 0.000 1.148 154 F CA -0.852 57.072 58.000 -0.127 0.000 0.940 154 F CB 2.310 41.184 39.000 -0.211 0.000 1.214 154 F HN 0.305 nan 8.300 nan 0.000 0.448 155 S N 4.059 119.302 115.700 -0.762 0.000 2.423 155 S HA 0.321 4.790 4.470 -0.001 0.000 0.317 155 S C -0.128 174.018 174.600 -0.756 0.000 1.065 155 S CA -0.482 57.396 58.200 -0.536 0.000 1.111 155 S CB 1.077 64.041 63.200 -0.393 0.000 0.968 155 S HN 0.714 nan 8.310 nan 0.000 0.474 156 T N 1.361 115.677 114.554 -0.396 0.000 2.909 156 T HA 0.224 4.573 4.350 -0.001 0.000 0.286 156 T C 0.473 175.117 174.700 -0.094 0.000 1.002 156 T CA -0.544 61.441 62.100 -0.192 0.000 1.074 156 T CB 0.770 69.713 68.868 0.125 0.000 0.984 156 T HN 0.377 nan 8.240 nan 0.000 0.495 157 D N 1.867 122.235 120.400 -0.053 0.000 2.333 157 D HA 0.162 4.801 4.640 -0.001 0.000 0.208 157 D C -0.277 176.045 176.300 0.038 0.000 0.984 157 D CA 0.438 54.427 54.000 -0.017 0.000 0.873 157 D CB 0.185 40.974 40.800 -0.018 0.000 0.935 157 D HN 0.183 nan 8.370 nan 0.000 0.521 158 L N 1.172 122.429 121.223 0.058 0.000 2.366 158 L HA 0.208 4.547 4.340 -0.001 0.000 0.266 158 L C 0.608 177.523 176.870 0.074 0.000 1.010 158 L CA -0.652 54.242 54.840 0.090 0.000 0.879 158 L CB 0.544 42.654 42.059 0.086 0.000 1.228 158 L HN -0.114 nan 8.230 nan 0.000 0.439 159 F N 3.458 123.357 119.950 -0.085 0.000 2.091 159 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 159 F C 0.522 176.114 175.800 -0.347 0.000 1.103 159 F CA 1.504 59.353 58.000 -0.251 0.000 1.228 159 F CB 0.076 38.836 39.000 -0.401 0.000 0.984 159 F HN 0.350 nan 8.300 nan 0.000 0.477 160 Y N 1.351 121.775 120.300 0.207 0.000 2.676 160 Y HA 0.202 4.751 4.550 -0.002 0.000 0.338 160 Y C 0.054 175.979 175.900 0.042 0.000 1.057 160 Y CA -1.046 57.113 58.100 0.098 0.000 1.314 160 Y CB -0.414 38.140 38.460 0.156 0.000 1.164 160 Y HN -0.089 nan 8.280 nan 0.000 0.509 161 N N 4.285 123.026 118.700 0.069 0.000 2.411 161 N HA 0.144 4.883 4.740 -0.001 0.000 0.259 161 N C -1.772 173.767 175.510 0.048 0.000 1.103 161 N CA -1.851 51.226 53.050 0.045 0.000 0.954 161 N CB 1.472 39.953 38.487 -0.011 0.000 1.085 161 N HN 0.290 nan 8.380 nan 0.000 0.485 162 P HA -0.048 nan 4.420 nan 0.000 0.220 162 P C -0.348 176.962 177.300 0.016 0.000 1.148 162 P CA 1.031 64.154 63.100 0.038 0.000 0.803 162 P CB 0.282 32.004 31.700 0.037 0.000 0.782 163 Q N 0.038 119.841 119.800 0.005 0.000 2.837 163 Q HA 0.074 4.413 4.340 -0.001 0.000 0.235 163 Q C 0.966 176.947 176.000 -0.030 0.000 1.348 163 Q CA 0.153 55.948 55.803 -0.014 0.000 0.990 163 Q CB -0.143 28.581 28.738 -0.024 0.000 1.570 163 Q HN 0.299 nan 8.270 nan 0.000 0.575 164 T N -1.759 112.784 114.554 -0.018 0.000 2.897 164 T HA -0.184 4.165 4.350 -0.001 0.000 0.271 164 T C 1.202 175.881 174.700 -0.035 0.000 1.084 164 T CA 1.144 63.231 62.100 -0.022 0.000 1.123 164 T CB 0.113 68.978 68.868 -0.006 0.000 0.865 164 T HN 0.480 nan 8.240 nan 0.000 0.496 165 E N 0.191 120.368 120.200 -0.038 0.000 2.285 165 E HA 0.106 4.455 4.350 -0.001 0.000 0.194 165 E C 1.902 178.458 176.600 -0.073 0.000 0.997 165 E CA 0.209 56.584 56.400 -0.042 0.000 0.845 165 E CB -0.175 29.508 29.700 -0.029 0.000 0.782 165 E HN 0.317 nan 8.360 nan 0.000 0.491 166 L N 1.341 122.499 121.223 -0.108 0.000 2.043 166 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 166 L C 2.217 178.949 176.870 -0.229 0.000 1.075 166 L CA 2.076 56.801 54.840 -0.192 0.000 0.752 166 L CB -0.712 41.199 42.059 -0.246 0.000 0.891 166 L HN 0.045 nan 8.230 nan 0.000 0.432 167 A N -1.294 121.417 122.820 -0.182 0.000 1.873 167 A HA -0.284 4.035 4.320 -0.001 0.000 0.218 167 A C 2.230 179.754 177.584 -0.101 0.000 1.193 167 A CA 1.970 53.913 52.037 -0.158 0.000 0.629 167 A CB -0.700 18.242 19.000 -0.097 0.000 0.826 167 A HN 0.604 nan 8.150 nan 0.000 0.447 168 Q N -0.764 118.999 119.800 -0.062 0.000 2.167 168 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 168 Q C 2.166 178.147 176.000 -0.032 0.000 0.970 168 Q CA 0.908 56.692 55.803 -0.032 0.000 0.855 168 Q CB -0.373 28.354 28.738 -0.020 0.000 0.911 168 Q HN 0.727 nan 8.270 nan 0.000 0.438 169 L N -0.079 121.121 121.223 -0.040 0.000 2.046 169 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 169 L C 2.312 179.239 176.870 0.095 0.000 1.077 169 L CA 1.080 55.938 54.840 0.029 0.000 0.747 169 L CB -0.203 41.858 42.059 0.002 0.000 0.896 169 L HN 0.308 nan 8.230 nan 0.000 0.432 170 M N -0.815 118.744 119.600 -0.067 0.000 2.213 170 M HA -0.223 4.256 4.480 -0.001 0.000 0.263 170 M C 1.851 178.249 176.300 0.163 0.000 1.062 170 M CA 1.727 57.004 55.300 -0.038 0.000 1.105 170 M CB -0.640 31.687 32.600 -0.455 0.000 1.385 170 M HN 0.308 nan 8.290 nan 0.000 0.417 171 N N 1.022 119.742 118.700 0.035 0.000 2.188 171 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 171 N C 1.385 176.803 175.510 -0.153 0.000 1.018 171 N CA 1.421 54.477 53.050 0.010 0.000 0.858 171 N CB 0.022 38.520 38.487 0.020 0.000 0.989 171 N HN 0.254 nan 8.380 nan 0.000 0.426 172 K N -1.131 119.174 120.400 -0.158 0.000 2.148 172 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 172 K C 0.837 177.091 176.600 -0.577 0.000 1.050 172 K CA 0.948 57.016 56.287 -0.365 0.000 0.942 172 K CB -0.150 32.172 32.500 -0.296 0.000 0.724 172 K HN 0.231 nan 8.250 nan 0.000 0.446 173 F N 0.318 120.179 119.950 -0.147 0.000 2.765 173 F HA 0.087 4.614 4.527 -0.001 0.000 0.302 173 F C 0.029 175.815 175.800 -0.022 0.000 1.111 173 F CA 0.214 58.197 58.000 -0.029 0.000 1.359 173 F CB -0.035 39.084 39.000 0.198 0.000 1.097 173 F HN 0.121 nan 8.300 nan 0.000 0.577 174 H N -1.643 117.545 119.070 0.196 0.000 2.839 174 H HA -0.195 4.360 4.556 -0.002 0.000 0.298 174 H C -0.102 175.268 175.328 0.069 0.000 1.224 174 H CA 0.090 56.200 56.048 0.103 0.000 1.144 174 H CB -2.380 27.399 29.762 0.028 0.000 1.372 174 H HN 0.110 nan 8.280 nan 0.000 0.408 175 F N 0.169 120.182 119.950 0.106 0.000 2.529 175 F HA -0.008 4.518 4.527 -0.002 0.000 0.365 175 F C 1.718 177.551 175.800 0.056 0.000 1.102 175 F CA -0.313 57.722 58.000 0.058 0.000 1.271 175 F CB 0.540 39.536 39.000 -0.005 0.000 1.120 175 F HN -0.036 nan 8.300 nan 0.000 0.579 176 L N 2.590 123.924 121.223 0.185 0.000 2.068 176 L HA 0.220 4.560 4.340 -0.001 0.000 0.204 176 L C 0.951 177.914 176.870 0.154 0.000 1.076 176 L CA 1.114 56.053 54.840 0.166 0.000 0.753 176 L CB -0.949 41.228 42.059 0.196 0.000 0.910 176 L HN 0.692 nan 8.230 nan 0.000 0.439 177 A N -2.193 120.750 122.820 0.205 0.000 2.599 177 A HA 0.684 5.003 4.320 -0.001 0.000 0.290 177 A C -1.600 176.097 177.584 0.188 0.000 1.101 177 A CA -0.495 51.652 52.037 0.185 0.000 0.674 177 A CB 1.101 20.270 19.000 0.283 0.000 1.277 177 A HN -0.250 nan 8.150 nan 0.000 0.419 178 V N 1.244 121.251 119.914 0.154 0.000 2.555 178 V HA 0.711 4.830 4.120 -0.001 0.000 0.302 178 V C -0.214 175.980 176.094 0.166 0.000 1.038 178 V CA -0.193 62.202 62.300 0.158 0.000 0.887 178 V CB 1.488 33.373 31.823 0.103 0.000 0.991 178 V HN 1.209 nan 8.190 nan 0.000 0.434 179 E N 3.874 124.163 120.200 0.150 0.000 2.350 179 E HA 0.637 4.986 4.350 -0.001 0.000 0.243 179 E C -0.723 175.908 176.600 0.051 0.000 0.959 179 E CA -0.847 55.638 56.400 0.142 0.000 0.883 179 E CB 1.356 31.185 29.700 0.216 0.000 1.820 179 E HN 0.347 nan 8.360 nan 0.000 0.441 180 M N -0.282 119.341 119.600 0.037 0.000 2.848 180 M HA 0.380 4.860 4.480 -0.001 0.000 0.420 180 M C -0.611 175.637 176.300 -0.085 0.000 1.304 180 M CA 0.162 55.444 55.300 -0.029 0.000 0.844 180 M CB 0.731 33.350 32.600 0.030 0.000 1.451 180 M HN 0.493 nan 8.290 nan 0.000 0.511 181 E N -0.991 119.132 120.200 -0.129 0.000 2.661 181 E HA 0.186 4.535 4.350 -0.001 0.000 0.202 181 E C 1.577 177.992 176.600 -0.309 0.000 0.911 181 E CA 0.290 56.556 56.400 -0.224 0.000 1.581 181 E CB 0.316 29.817 29.700 -0.330 0.000 1.667 181 E HN 0.082 nan 8.360 nan 0.000 0.911 182 S N 1.374 116.876 115.700 -0.329 0.000 2.372 182 S HA -0.296 4.173 4.470 -0.001 0.000 0.227 182 S C 2.130 176.217 174.600 -0.854 0.000 1.044 182 S CA 1.614 59.402 58.200 -0.687 0.000 1.050 182 S CB -0.499 62.421 63.200 -0.466 0.000 0.901 182 S HN 0.422 nan 8.310 nan 0.000 0.447 183 A N 0.982 123.510 122.820 -0.487 0.000 2.024 183 A HA 0.024 4.343 4.320 -0.001 0.000 0.220 183 A C 2.225 179.651 177.584 -0.263 0.000 1.164 183 A CA 1.814 53.656 52.037 -0.325 0.000 0.643 183 A CB -1.108 17.735 19.000 -0.263 0.000 0.806 183 A HN 0.555 nan 8.150 nan 0.000 0.451 184 G N -0.928 107.709 108.800 -0.271 0.000 2.411 184 G HA2 0.004 3.964 3.960 -0.001 0.000 0.213 184 G HA3 0.004 3.964 3.960 -0.001 0.000 0.213 184 G C 1.518 176.332 174.900 -0.144 0.000 1.166 184 G CA 0.601 45.588 45.100 -0.189 0.000 0.802 184 G HN 0.381 nan 8.290 nan 0.000 0.533 185 L N -0.156 120.952 121.223 -0.193 0.000 1.994 185 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 185 L C 2.780 179.756 176.870 0.178 0.000 1.071 185 L CA 1.492 56.310 54.840 -0.037 0.000 0.745 185 L CB -0.420 41.584 42.059 -0.092 0.000 0.892 185 L HN 0.297 nan 8.230 nan 0.000 0.431 186 F N 0.290 120.262 119.950 0.036 0.000 2.065 186 F HA -0.229 4.297 4.527 -0.002 0.000 0.298 186 F C -0.069 175.743 175.800 0.020 0.000 1.112 186 F CA 0.751 58.782 58.000 0.050 0.000 1.212 186 F CB -1.862 37.177 39.000 0.067 0.000 0.975 186 F HN 0.243 nan 8.300 nan 0.000 0.476 187 P HA -0.131 nan 4.420 nan 0.000 0.220 187 P C 1.501 178.774 177.300 -0.046 0.000 1.148 187 P CA 1.333 64.358 63.100 -0.126 0.000 0.803 187 P CB -0.085 31.258 31.700 -0.596 0.000 0.782 188 I N -0.753 119.844 120.570 0.044 0.000 2.315 188 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 188 I C 2.274 178.472 176.117 0.136 0.000 1.117 188 I CA 1.263 62.652 61.300 0.149 0.000 1.404 188 I CB -0.762 37.378 38.000 0.234 0.000 1.071 188 I HN -0.073 nan 8.210 nan 0.000 0.419 189 A N 0.767 123.623 122.820 0.060 0.000 1.902 189 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 189 A C 1.931 179.419 177.584 -0.160 0.000 1.181 189 A CA 2.060 53.935 52.037 -0.270 0.000 0.623 189 A CB -0.577 18.393 19.000 -0.050 0.000 0.818 189 A HN 0.332 nan 8.150 nan 0.000 0.443 190 D N -0.342 120.045 120.400 -0.023 0.000 2.092 190 D HA -0.154 4.485 4.640 -0.001 0.000 0.193 190 D C 1.833 178.108 176.300 -0.043 0.000 0.994 190 D CA 1.402 55.399 54.000 -0.005 0.000 0.828 190 D CB -0.597 40.256 40.800 0.088 0.000 0.963 190 D HN 0.324 nan 8.370 nan 0.000 0.450 191 L N -0.204 120.984 121.223 -0.058 0.000 2.081 191 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 191 L C 1.482 178.161 176.870 -0.317 0.000 1.080 191 L CA 1.652 56.390 54.840 -0.170 0.000 0.754 191 L CB -0.562 41.373 42.059 -0.207 0.000 0.893 191 L HN 0.083 nan 8.230 nan 0.000 0.433 192 Y N -0.155 120.067 120.300 -0.131 0.000 2.470 192 Y HA 0.360 4.910 4.550 0.000 0.000 0.284 192 Y C 1.728 177.539 175.900 -0.148 0.000 1.188 192 Y CA 0.181 58.199 58.100 -0.138 0.000 1.269 192 Y CB -0.313 38.034 38.460 -0.188 0.000 1.094 192 Y HN 0.255 nan 8.280 nan 0.000 0.518 193 G N 0.420 109.187 108.800 -0.055 0.000 2.258 193 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.274 193 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.274 193 G C 0.420 175.285 174.900 -0.058 0.000 1.021 193 G CA 0.329 45.402 45.100 -0.043 0.000 0.798 193 G HN 0.638 nan 8.290 nan 0.000 0.507 194 A N -0.937 121.790 122.820 -0.156 0.000 2.624 194 A HA 0.991 5.310 4.320 -0.001 0.000 0.267 194 A C 0.558 178.057 177.584 -0.141 0.000 1.282 194 A CA -0.551 51.370 52.037 -0.194 0.000 0.934 194 A CB 0.997 19.693 19.000 -0.507 0.000 1.510 194 A HN 0.489 nan 8.150 nan 0.000 0.477 195 R N -1.719 118.754 120.500 -0.044 0.000 2.807 195 R HA 0.723 5.062 4.340 -0.001 0.000 0.276 195 R C -1.006 175.377 176.300 0.138 0.000 0.979 195 R CA -0.370 55.746 56.100 0.028 0.000 0.928 195 R CB 2.335 32.657 30.300 0.036 0.000 1.191 195 R HN 0.983 nan 8.270 nan 0.000 0.471 196 A N 0.528 123.407 122.820 0.099 0.000 2.594 196 A HA 0.856 5.175 4.320 -0.001 0.000 0.295 196 A C -1.134 176.479 177.584 0.048 0.000 1.071 196 A CA -0.503 51.647 52.037 0.189 0.000 0.685 196 A CB 2.273 21.507 19.000 0.390 0.000 1.285 196 A HN 0.789 nan 8.150 nan 0.000 0.405 197 G N -1.324 107.576 108.800 0.167 0.000 2.649 197 G HA2 0.638 4.597 3.960 -0.001 0.000 0.290 197 G HA3 0.638 4.597 3.960 -0.001 0.000 0.290 197 G C -1.494 173.572 174.900 0.277 0.000 1.426 197 G CA 0.108 45.270 45.100 0.103 0.000 0.794 197 G HN 1.943 nan 8.290 nan 0.000 0.483 198 C N 0.349 119.786 119.300 0.227 0.000 2.782 198 C HA 0.844 5.303 4.460 -0.001 0.000 0.328 198 C C -1.086 173.806 174.990 -0.162 0.000 1.145 198 C CA -0.596 58.481 59.018 0.098 0.000 1.358 198 C CB 0.183 28.081 27.740 0.263 0.000 1.841 198 C HN 0.908 nan 8.230 nan 0.000 0.477 199 I N 5.576 126.000 120.570 -0.243 0.000 2.607 199 I HA 0.742 4.911 4.170 -0.001 0.000 0.290 199 I C -0.812 175.108 176.117 -0.328 0.000 1.129 199 I CA 0.063 61.177 61.300 -0.311 0.000 1.042 199 I CB 1.412 39.284 38.000 -0.213 0.000 1.242 199 I HN 0.841 nan 8.210 nan 0.000 0.421 200 C N 3.598 122.681 119.300 -0.363 0.000 3.080 200 C HA 0.670 5.129 4.460 -0.001 0.000 0.307 200 C C -0.088 174.806 174.990 -0.159 0.000 1.311 200 C CA -0.527 58.342 59.018 -0.247 0.000 1.533 200 C CB 2.096 29.698 27.740 -0.229 0.000 1.970 200 C HN 0.733 nan 8.230 nan 0.000 0.467 201 T N 1.012 115.514 114.554 -0.087 0.000 2.779 201 T HA 0.511 4.860 4.350 -0.001 0.000 0.280 201 T C -0.629 174.095 174.700 0.040 0.000 0.987 201 T CA -0.181 61.907 62.100 -0.020 0.000 0.966 201 T CB 0.518 69.391 68.868 0.009 0.000 0.933 201 T HN 0.498 nan 8.240 nan 0.000 0.442 202 V N 6.253 126.194 119.914 0.046 0.000 2.450 202 V HA 0.114 4.234 4.120 -0.001 0.000 0.281 202 V C 1.636 177.781 176.094 0.085 0.000 1.019 202 V CA 0.628 62.964 62.300 0.061 0.000 1.062 202 V CB 0.596 32.452 31.823 0.053 0.000 0.979 202 V HN 1.093 nan 8.190 nan 0.000 0.477 203 S N 2.007 117.765 115.700 0.095 0.000 2.524 203 S HA 0.166 4.636 4.470 -0.001 0.000 0.216 203 S C 0.248 174.918 174.600 0.118 0.000 0.987 203 S CA 0.201 58.467 58.200 0.111 0.000 0.909 203 S CB 0.157 63.429 63.200 0.122 0.000 0.781 203 S HN 0.824 nan 8.310 nan 0.000 0.521 204 D N -1.008 119.454 120.400 0.104 0.000 2.742 204 D HA 0.250 4.890 4.640 -0.001 0.000 0.262 204 D C -2.046 174.298 176.300 0.073 0.000 1.240 204 D CA -0.488 53.587 54.000 0.126 0.000 0.752 204 D CB 0.728 41.641 40.800 0.188 0.000 1.290 204 D HN 0.092 nan 8.370 nan 0.000 0.420 205 H N 1.746 120.814 119.070 -0.004 0.000 2.466 205 H HA 0.362 4.917 4.556 -0.001 0.000 0.338 205 H C 0.944 176.205 175.328 -0.112 0.000 1.091 205 H CA -0.468 55.506 56.048 -0.123 0.000 1.207 205 H CB 1.364 30.921 29.762 -0.342 0.000 1.466 205 H HN 0.541 nan 8.280 nan 0.000 0.493 206 I N 2.021 122.577 120.570 -0.023 0.000 3.059 206 I HA -0.012 4.157 4.170 -0.001 0.000 0.270 206 I C 0.572 176.749 176.117 0.100 0.000 1.238 206 I CA 0.677 61.985 61.300 0.014 0.000 1.478 206 I CB 0.191 38.132 38.000 -0.099 0.000 1.097 206 I HN 0.351 nan 8.210 nan 0.000 0.455 207 L N 1.050 122.430 121.223 0.262 0.000 2.585 207 L HA 0.209 4.548 4.340 -0.001 0.000 0.226 207 L C -0.374 176.550 176.870 0.090 0.000 1.113 207 L CA -0.018 54.898 54.840 0.126 0.000 0.876 207 L CB -0.286 41.869 42.059 0.160 0.000 1.072 207 L HN 0.594 nan 8.230 nan 0.000 0.468 208 H N -4.429 114.696 119.070 0.092 0.000 3.143 208 H HA 0.220 4.775 4.556 -0.001 0.000 0.303 208 H C -0.851 174.545 175.328 0.114 0.000 1.109 208 H CA -1.072 55.001 56.048 0.042 0.000 1.494 208 H CB -0.400 29.322 29.762 -0.067 0.000 2.132 208 H HN 0.002 nan 8.280 nan 0.000 0.433 209 H N 2.065 121.234 119.070 0.166 0.000 2.886 209 H HA 0.311 4.866 4.556 -0.001 0.000 0.329 209 H C -0.192 175.250 175.328 0.190 0.000 1.044 209 H CA 0.611 56.747 56.048 0.147 0.000 1.456 209 H CB 0.758 30.585 29.762 0.109 0.000 1.464 209 H HN 0.779 nan 8.280 nan 0.000 0.573 217 R N 1.033 121.569 120.500 0.060 0.000 2.193 217 R HA 0.172 4.511 4.340 -0.001 0.000 0.213 217 R C 1.970 178.337 176.300 0.112 0.000 1.055 217 R CA 0.865 57.014 56.100 0.082 0.000 0.995 217 R CB -0.115 30.224 30.300 0.066 0.000 0.893 217 R HN -0.028 nan 8.270 nan 0.000 0.459 218 Q N 1.471 121.322 119.800 0.085 0.000 2.049 218 Q HA -0.028 4.312 4.340 -0.001 0.000 0.198 218 Q C 1.563 177.655 176.000 0.154 0.000 0.971 218 Q CA 1.532 57.399 55.803 0.107 0.000 0.833 218 Q CB -0.349 28.421 28.738 0.054 0.000 0.896 218 Q HN 0.584 nan 8.270 nan 0.000 0.434 219 N N 0.170 118.933 118.700 0.105 0.000 2.061 219 N HA -0.172 4.567 4.740 -0.001 0.000 0.193 219 N C 1.903 177.473 175.510 0.100 0.000 1.030 219 N CA 1.322 54.428 53.050 0.094 0.000 0.856 219 N CB -0.115 38.410 38.487 0.064 0.000 1.023 219 N HN 0.067 nan 8.380 nan 0.000 0.424 220 S N 0.295 116.056 115.700 0.102 0.000 2.368 220 S HA -0.138 4.331 4.470 -0.001 0.000 0.225 220 S C 1.688 176.337 174.600 0.082 0.000 1.030 220 S CA 0.881 59.129 58.200 0.080 0.000 0.999 220 S CB -0.366 62.884 63.200 0.084 0.000 0.844 220 S HN 0.344 nan 8.310 nan 0.000 0.459 221 F N 2.017 121.975 119.950 0.014 0.000 2.146 221 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 221 F C 2.436 178.241 175.800 0.008 0.000 1.096 221 F CA 1.738 59.741 58.000 0.005 0.000 1.275 221 F CB -0.400 38.610 39.000 0.017 0.000 1.008 221 F HN 0.301 nan 8.300 nan 0.000 0.480 222 Q N -0.235 119.721 119.800 0.260 0.000 2.167 222 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 222 Q C 1.876 177.908 176.000 0.053 0.000 0.970 222 Q CA 1.680 57.614 55.803 0.219 0.000 0.855 222 Q CB -0.463 28.421 28.738 0.243 0.000 0.911 222 Q HN 0.592 nan 8.270 nan 0.000 0.438 223 N N 0.516 119.227 118.700 0.018 0.000 2.188 223 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 223 N C 1.861 177.309 175.510 -0.104 0.000 1.018 223 N CA 0.822 53.859 53.050 -0.022 0.000 0.858 223 N CB -0.047 38.437 38.487 -0.006 0.000 0.989 223 N HN 0.221 nan 8.380 nan 0.000 0.426 224 M N 0.282 119.775 119.600 -0.178 0.000 2.132 224 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 224 M C 1.607 177.704 176.300 -0.338 0.000 1.065 224 M CA 1.359 56.497 55.300 -0.269 0.000 1.122 224 M CB 0.061 32.434 32.600 -0.378 0.000 1.365 224 M HN 0.113 nan 8.290 nan 0.000 0.411 225 M N 0.656 120.001 119.600 -0.424 0.000 2.159 225 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 225 M C 1.897 177.948 176.300 -0.415 0.000 1.063 225 M CA 1.703 56.690 55.300 -0.522 0.000 1.110 225 M CB -1.183 30.981 32.600 -0.726 0.000 1.374 225 M HN 0.303 nan 8.290 nan 0.000 0.411 226 K N 0.156 120.414 120.400 -0.236 0.000 2.026 226 K HA -0.091 4.228 4.320 -0.001 0.000 0.208 226 K C 2.001 178.517 176.600 -0.140 0.000 1.048 226 K CA 1.214 57.425 56.287 -0.127 0.000 0.929 226 K CB -0.246 32.243 32.500 -0.019 0.000 0.713 226 K HN 0.272 nan 8.250 nan 0.000 0.439 227 I N 1.039 121.525 120.570 -0.141 0.000 2.127 227 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 227 I C 2.560 178.585 176.117 -0.153 0.000 1.075 227 I CA 1.272 62.498 61.300 -0.124 0.000 1.334 227 I CB -0.457 37.470 38.000 -0.121 0.000 1.040 227 I HN 0.175 nan 8.210 nan 0.000 0.405 228 A N 0.920 123.615 122.820 -0.207 0.000 1.883 228 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 228 A C 2.312 179.760 177.584 -0.228 0.000 1.186 228 A CA 1.555 53.466 52.037 -0.210 0.000 0.624 228 A CB -0.923 17.926 19.000 -0.251 0.000 0.822 228 A HN 0.376 nan 8.150 nan 0.000 0.444 229 L N -0.686 120.339 121.223 -0.329 0.000 2.017 229 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 229 L C 2.695 179.412 176.870 -0.255 0.000 1.073 229 L CA 1.354 55.912 54.840 -0.471 0.000 0.745 229 L CB -0.515 41.018 42.059 -0.876 0.000 0.894 229 L HN 0.339 nan 8.230 nan 0.000 0.432 230 E N 0.109 120.240 120.200 -0.114 0.000 2.106 230 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 230 E C 2.266 178.863 176.600 -0.006 0.000 0.984 230 E CA 1.302 57.717 56.400 0.025 0.000 0.806 230 E CB -0.234 29.485 29.700 0.031 0.000 0.750 230 E HN 0.473 nan 8.360 nan 0.000 0.458 231 A N 1.569 124.355 122.820 -0.056 0.000 1.902 231 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 231 A C 2.446 180.006 177.584 -0.039 0.000 1.181 231 A CA 1.933 53.938 52.037 -0.054 0.000 0.623 231 A CB -0.579 18.374 19.000 -0.079 0.000 0.818 231 A HN 0.261 nan 8.150 nan 0.000 0.443 232 A N -0.021 122.767 122.820 -0.053 0.000 1.940 232 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 232 A C 2.010 179.605 177.584 0.017 0.000 1.176 232 A CA 1.706 53.727 52.037 -0.027 0.000 0.631 232 A CB -0.484 18.481 19.000 -0.058 0.000 0.814 232 A HN 0.418 nan 8.150 nan 0.000 0.446 233 I N -0.146 120.452 120.570 0.046 0.000 2.252 233 I HA -0.190 3.979 4.170 -0.001 0.000 0.245 233 I C 2.217 178.360 176.117 0.044 0.000 1.102 233 I CA 1.546 62.894 61.300 0.080 0.000 1.385 233 I CB -1.200 36.879 38.000 0.133 0.000 1.064 233 I HN 0.372 nan 8.210 nan 0.000 0.414 234 K N 0.377 120.792 120.400 0.025 0.000 2.152 234 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 234 K C 1.067 177.670 176.600 0.005 0.000 1.048 234 K CA 0.745 57.037 56.287 0.009 0.000 0.933 234 K CB -0.122 32.373 32.500 -0.009 0.000 0.721 234 K HN 0.221 nan 8.250 nan 0.000 0.447 235 L N 0.000 121.226 121.223 0.004 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.844 54.840 0.007 0.000 0.813 235 L CB 0.000 42.061 42.059 0.003 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502