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 3ah4_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQTNANDLRN NEVFFISPSN NTNKVLDKIS QSEVKLWNKL SGANQKWRLI DATA SEQUENCE YDTNKQAYKI KVMDNTSLIL TWNAPLSSVS VKTDTNGDNQ YWYLLQNYIS DATA SEQUENCE RNVIIRNYMN PNLVLQYNID DTLMVSTQTS SSNQFFKFSN CIYEALNNRN DATA SEQUENCE CKLQTQLNSD RFLSKNLNSQ IIVLWQWFDS SRQKWIIEYN ETKSAYTLKC DATA SEQUENCE QENNRYLTWI QNSNNYVETY QSTDSLIQYW NINYLDNDAS KYILYNLQDT DATA SEQUENCE NRVLDVYNSQ IANGTHVIVD SYHGNTNQQW IINLI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.228 58.200 0.047 0.000 1.107 2 S CB 0.000 63.219 63.200 0.031 0.000 0.593 3 Q N 1.496 121.313 119.800 0.029 0.000 2.230 3 Q HA 0.591 4.931 4.340 0.000 0.000 0.253 3 Q C -1.263 174.747 176.000 0.016 0.000 0.919 3 Q CA 0.080 55.884 55.803 0.003 0.000 0.908 3 Q CB 1.768 30.504 28.738 -0.004 0.000 1.245 3 Q HN 0.450 nan 8.270 nan 0.000 0.437 4 T N 1.087 115.623 114.554 -0.030 0.000 2.889 4 T HA 0.242 4.592 4.350 0.000 0.000 0.315 4 T C -0.262 174.385 174.700 -0.088 0.000 1.291 4 T CA -0.624 61.438 62.100 -0.063 0.000 1.028 4 T CB 0.723 69.460 68.868 -0.217 0.000 1.235 4 T HN 0.789 nan 8.240 nan 0.000 0.491 5 N N 2.043 120.725 118.700 -0.030 0.000 2.322 5 N HA 0.255 4.995 4.740 0.000 0.000 0.194 5 N C 1.581 177.037 175.510 -0.091 0.000 1.126 5 N CA 0.604 53.650 53.050 -0.006 0.000 0.845 5 N CB 0.109 38.641 38.487 0.075 0.000 0.976 5 N HN 0.547 nan 8.380 nan 0.000 0.475 6 A N 0.727 123.288 122.820 -0.432 0.000 2.067 6 A HA -0.059 4.261 4.320 0.000 0.000 0.219 6 A C 1.512 178.864 177.584 -0.388 0.000 1.158 6 A CA 0.859 52.406 52.037 -0.817 0.000 0.661 6 A CB -0.309 17.473 19.000 -2.030 0.000 0.801 6 A HN 0.362 nan 8.150 nan 0.000 0.452 7 N N 0.783 119.359 118.700 -0.208 0.000 2.270 7 N HA 0.039 4.779 4.740 0.000 0.000 0.198 7 N C -0.874 174.762 175.510 0.210 0.000 1.117 7 N CA -0.010 53.101 53.050 0.101 0.000 0.845 7 N CB 0.092 38.638 38.487 0.099 0.000 0.980 7 N HN 0.358 nan 8.380 nan 0.000 0.486 8 D N 0.645 121.109 120.400 0.106 0.000 2.423 8 D HA 0.016 4.656 4.640 0.000 0.000 0.238 8 D C 0.932 177.317 176.300 0.141 0.000 1.142 8 D CA 0.137 54.186 54.000 0.082 0.000 0.884 8 D CB 1.251 42.090 40.800 0.065 0.000 1.199 8 D HN 0.055 nan 8.370 nan 0.000 0.438 9 L N 2.434 123.638 121.223 -0.032 0.000 2.650 9 L HA 0.109 4.449 4.340 0.000 0.000 0.239 9 L C 0.964 177.883 176.870 0.081 0.000 1.412 9 L CA -0.012 54.733 54.840 -0.158 0.000 1.219 9 L CB -0.620 41.187 42.059 -0.420 0.000 1.534 9 L HN 0.001 nan 8.230 nan 0.000 0.430 10 R N 0.654 121.287 120.500 0.222 0.000 2.543 10 R HA 0.057 4.397 4.340 0.000 0.000 0.277 10 R C 0.381 176.839 176.300 0.263 0.000 1.074 10 R CA -0.621 55.594 56.100 0.193 0.000 1.076 10 R CB 0.434 30.835 30.300 0.168 0.000 0.993 10 R HN 0.215 nan 8.270 nan 0.000 0.459 11 N N 1.602 120.415 118.700 0.187 0.000 2.412 11 N HA -0.124 4.616 4.740 0.000 0.000 0.254 11 N C -0.289 175.337 175.510 0.192 0.000 1.232 11 N CA 0.992 54.178 53.050 0.228 0.000 0.880 11 N CB 0.171 38.743 38.487 0.141 0.000 1.076 11 N HN 0.730 nan 8.380 nan 0.000 0.458 12 N N -1.163 117.672 118.700 0.225 0.000 2.936 12 N HA -0.210 4.530 4.740 0.000 0.000 0.236 12 N C -1.135 174.465 175.510 0.149 0.000 0.930 12 N CA 0.789 53.935 53.050 0.161 0.000 0.966 12 N CB -0.521 38.009 38.487 0.071 0.000 1.090 12 N HN 0.619 nan 8.380 nan 0.000 0.592 13 E N 0.682 120.995 120.200 0.188 0.000 2.374 13 E HA 0.337 4.687 4.350 0.000 0.000 0.260 13 E C 0.017 176.623 176.600 0.011 0.000 1.101 13 E CA -0.084 56.343 56.400 0.044 0.000 0.907 13 E CB 1.335 31.014 29.700 -0.034 0.000 1.014 13 E HN 0.010 nan 8.360 nan 0.000 0.427 14 V N 2.805 122.552 119.914 -0.279 0.000 2.555 14 V HA 0.465 4.585 4.120 0.000 0.000 0.302 14 V C -0.622 175.203 176.094 -0.449 0.000 1.038 14 V CA -0.578 61.653 62.300 -0.116 0.000 0.887 14 V CB 0.719 32.618 31.823 0.127 0.000 0.991 14 V HN 0.443 nan 8.190 nan 0.000 0.434 15 F N 2.640 122.631 119.950 0.067 0.000 2.599 15 F HA 0.660 5.188 4.527 0.000 0.000 0.311 15 F C -0.451 175.315 175.800 -0.056 0.000 1.076 15 F CA -0.767 57.248 58.000 0.026 0.000 0.937 15 F CB 1.750 40.861 39.000 0.187 0.000 1.282 15 F HN 0.269 nan 8.300 nan 0.000 0.460 16 F N 2.855 122.998 119.950 0.322 0.000 2.427 16 F HA 0.469 4.996 4.527 -0.000 0.000 0.352 16 F C 0.190 176.007 175.800 0.028 0.000 1.100 16 F CA -0.678 57.448 58.000 0.210 0.000 1.191 16 F CB 0.528 39.621 39.000 0.154 0.000 1.128 16 F HN 0.108 nan 8.300 nan 0.000 0.533 17 I N 3.242 123.844 120.570 0.054 0.000 2.355 17 I HA 0.337 4.507 4.170 0.000 0.000 0.288 17 I C -0.355 175.698 176.117 -0.106 0.000 0.999 17 I CA -0.323 60.751 61.300 -0.377 0.000 1.163 17 I CB 1.150 38.652 38.000 -0.831 0.000 1.316 17 I HN 0.619 nan 8.210 nan 0.000 0.454 18 S N 6.134 121.828 115.700 -0.011 0.000 2.599 18 S HA 0.716 5.186 4.470 0.000 0.000 0.294 18 S C -2.918 171.684 174.600 0.003 0.000 1.094 18 S CA -1.927 56.281 58.200 0.014 0.000 0.931 18 S CB 2.036 65.231 63.200 -0.007 0.000 1.093 18 S HN 0.158 nan 8.310 nan 0.000 0.488 19 P HA 0.115 nan 4.420 nan 0.000 0.267 19 P C 1.061 178.227 177.300 -0.223 0.000 1.200 19 P CA -0.116 62.622 63.100 -0.603 0.000 0.772 19 P CB 0.429 31.442 31.700 -1.144 0.000 0.855 20 S N 1.999 117.644 115.700 -0.092 0.000 2.400 20 S HA -0.229 4.241 4.470 0.000 0.000 0.232 20 S C 1.221 175.824 174.600 0.005 0.000 1.025 20 S CA 1.660 59.874 58.200 0.023 0.000 0.993 20 S CB -1.125 62.145 63.200 0.115 0.000 0.808 20 S HN 0.609 nan 8.310 nan 0.000 0.478 21 N N 1.058 119.755 118.700 -0.006 0.000 2.280 21 N HA 0.130 4.870 4.740 0.000 0.000 0.192 21 N C -0.291 175.197 175.510 -0.037 0.000 1.109 21 N CA -0.055 52.995 53.050 -0.001 0.000 0.855 21 N CB -0.355 38.155 38.487 0.038 0.000 0.974 21 N HN 0.397 nan 8.380 nan 0.000 0.482 22 N N -0.306 118.342 118.700 -0.085 0.000 2.607 22 N HA 0.092 4.833 4.740 0.000 0.000 0.271 22 N C -0.139 175.318 175.510 -0.087 0.000 1.142 22 N CA -0.137 52.860 53.050 -0.088 0.000 0.810 22 N CB 1.255 39.674 38.487 -0.112 0.000 1.306 22 N HN -0.017 nan 8.380 nan 0.000 0.536 23 T N 1.478 116.001 114.554 -0.051 0.000 3.007 23 T HA -0.089 4.261 4.350 0.000 0.000 0.270 23 T C 1.236 175.894 174.700 -0.069 0.000 1.107 23 T CA 1.492 63.569 62.100 -0.038 0.000 1.118 23 T CB -0.065 68.799 68.868 -0.007 0.000 0.889 23 T HN 0.510 nan 8.240 nan 0.000 0.506 24 N N 0.247 118.902 118.700 -0.075 0.000 2.467 24 N HA 0.015 4.755 4.740 0.000 0.000 0.184 24 N C -0.230 175.230 175.510 -0.083 0.000 1.106 24 N CA 0.435 53.433 53.050 -0.086 0.000 0.892 24 N CB 0.178 38.622 38.487 -0.071 0.000 0.969 24 N HN 0.109 nan 8.380 nan 0.000 0.454 25 K N 0.763 121.112 120.400 -0.085 0.000 2.206 25 K HA 0.348 4.668 4.320 0.000 0.000 0.264 25 K C -0.820 175.759 176.600 -0.035 0.000 0.967 25 K CA -0.785 55.462 56.287 -0.067 0.000 0.844 25 K CB 1.851 34.283 32.500 -0.114 0.000 1.099 25 K HN -0.020 nan 8.250 nan 0.000 0.441 26 V N -0.049 119.892 119.914 0.045 0.000 2.962 26 V HA 0.464 4.584 4.120 0.000 0.000 0.313 26 V C -0.362 175.829 176.094 0.161 0.000 1.099 26 V CA -1.445 60.916 62.300 0.102 0.000 0.971 26 V CB 1.874 33.787 31.823 0.151 0.000 1.028 26 V HN 0.567 nan 8.190 nan 0.000 0.430 27 L N 3.094 124.388 121.223 0.120 0.000 2.559 27 L HA 0.462 4.802 4.340 0.000 0.000 0.274 27 L C -0.192 176.925 176.870 0.412 0.000 1.205 27 L CA 1.329 56.228 54.840 0.097 0.000 0.907 27 L CB -0.140 41.715 42.059 -0.340 0.000 1.153 27 L HN 1.044 nan 8.230 nan 0.000 0.490 28 D N 4.405 125.022 120.400 0.362 0.000 2.936 28 D HA 0.144 4.784 4.640 0.000 0.000 0.238 28 D C -1.044 175.408 176.300 0.254 0.000 1.248 28 D CA -0.618 53.567 54.000 0.309 0.000 0.903 28 D CB 1.353 42.270 40.800 0.195 0.000 1.544 28 D HN 0.526 nan 8.370 nan 0.000 0.543 29 K N 4.498 125.022 120.400 0.207 0.000 2.315 29 K HA 0.173 4.493 4.320 0.000 0.000 0.291 29 K C 1.338 177.914 176.600 -0.040 0.000 1.074 29 K CA -0.211 56.139 56.287 0.104 0.000 0.936 29 K CB 0.100 32.602 32.500 0.002 0.000 1.049 29 K HN 0.555 nan 8.250 nan 0.000 0.471 30 I N 0.395 120.941 120.570 -0.040 0.000 3.860 30 I HA 0.096 4.266 4.170 0.000 0.000 0.319 30 I C 0.261 176.317 176.117 -0.102 0.000 1.279 30 I CA -0.354 60.855 61.300 -0.150 0.000 1.220 30 I CB 0.308 38.221 38.000 -0.145 0.000 1.027 30 I HN 0.423 nan 8.210 nan 0.000 0.428 31 S N -0.636 115.037 115.700 -0.044 0.000 2.757 31 S HA 0.324 4.794 4.470 0.000 0.000 0.285 31 S C 0.320 174.910 174.600 -0.016 0.000 1.196 31 S CA -0.671 57.511 58.200 -0.030 0.000 0.856 31 S CB 1.196 64.394 63.200 -0.004 0.000 1.212 31 S HN 0.215 nan 8.310 nan 0.000 0.516 32 Q N 0.442 120.236 119.800 -0.010 0.000 2.234 32 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 32 Q C 1.569 177.579 176.000 0.016 0.000 0.980 32 Q CA 1.734 57.535 55.803 -0.004 0.000 0.869 32 Q CB -0.168 28.567 28.738 -0.004 0.000 0.912 32 Q HN 0.829 nan 8.270 nan 0.000 0.436 33 S N -2.094 113.623 115.700 0.029 0.000 2.648 33 S HA 0.158 4.628 4.470 0.000 0.000 0.270 33 S C 0.052 174.696 174.600 0.072 0.000 1.080 33 S CA -0.544 57.686 58.200 0.050 0.000 1.159 33 S CB 0.609 63.835 63.200 0.043 0.000 1.091 33 S HN 0.077 nan 8.310 nan 0.000 0.605 34 E N 1.808 122.048 120.200 0.067 0.000 2.204 34 E HA 0.573 4.923 4.350 0.000 0.000 0.276 34 E C -0.862 175.801 176.600 0.105 0.000 0.974 34 E CA -0.904 55.546 56.400 0.084 0.000 0.815 34 E CB 2.343 32.087 29.700 0.073 0.000 1.119 34 E HN 0.368 nan 8.360 nan 0.000 0.393 35 V N -0.472 119.515 119.914 0.121 0.000 2.604 35 V HA 0.649 4.769 4.120 0.000 0.000 0.305 35 V C -0.537 175.635 176.094 0.131 0.000 1.043 35 V CA -0.761 61.623 62.300 0.140 0.000 0.888 35 V CB 1.529 33.423 31.823 0.117 0.000 0.995 35 V HN 0.561 nan 8.190 nan 0.000 0.429 36 K N 3.391 123.891 120.400 0.167 0.000 2.466 36 K HA 0.668 4.988 4.320 0.000 0.000 0.260 36 K C -1.196 175.535 176.600 0.218 0.000 1.011 36 K CA -1.046 55.358 56.287 0.194 0.000 0.871 36 K CB 2.682 35.339 32.500 0.261 0.000 1.404 36 K HN 0.684 nan 8.250 nan 0.000 0.450 37 L N 1.359 122.694 121.223 0.186 0.000 2.439 37 L HA 0.258 4.598 4.340 0.000 0.000 0.269 37 L C -0.342 176.689 176.870 0.268 0.000 1.179 37 L CA 0.060 54.999 54.840 0.167 0.000 0.828 37 L CB 0.332 42.425 42.059 0.057 0.000 1.106 37 L HN 0.487 nan 8.230 nan 0.000 0.467 38 W N 2.657 123.968 121.300 0.017 0.000 3.167 38 W HA 0.258 4.918 4.660 0.000 0.000 0.324 38 W C -0.814 175.698 176.519 -0.011 0.000 1.230 38 W CA -0.957 56.395 57.345 0.012 0.000 1.184 38 W CB 1.731 31.211 29.460 0.033 0.000 1.414 38 W HN 0.522 nan 8.180 nan 0.000 0.551 39 N N 3.235 121.866 118.700 -0.114 0.000 2.293 39 N HA -0.118 4.622 4.740 0.000 0.000 0.253 39 N C -0.040 175.561 175.510 0.150 0.000 1.248 39 N CA 0.766 53.810 53.050 -0.010 0.000 0.845 39 N CB 0.603 39.043 38.487 -0.077 0.000 1.073 39 N HN 0.106 nan 8.380 nan 0.000 0.464 40 K N 2.695 123.107 120.400 0.020 0.000 2.447 40 K HA 0.004 4.324 4.320 0.000 0.000 0.281 40 K C 0.051 176.648 176.600 -0.007 0.000 1.031 40 K CA 0.335 56.591 56.287 -0.051 0.000 1.019 40 K CB 0.307 32.680 32.500 -0.212 0.000 0.918 40 K HN 0.558 nan 8.250 nan 0.000 0.476 41 L N 2.698 123.936 121.223 0.025 0.000 3.217 41 L HA 0.068 4.408 4.340 0.000 0.000 0.288 41 L C 0.175 177.076 176.870 0.052 0.000 1.202 41 L CA -0.222 54.647 54.840 0.048 0.000 1.027 41 L CB 0.562 42.674 42.059 0.087 0.000 1.427 41 L HN 0.771 nan 8.230 nan 0.000 0.600 42 S N 0.601 116.341 115.700 0.067 0.000 3.419 42 S HA -0.193 4.277 4.470 0.000 0.000 0.350 42 S C 0.957 175.663 174.600 0.177 0.000 1.128 42 S CA 0.609 58.965 58.200 0.260 0.000 0.999 42 S CB -1.774 61.584 63.200 0.264 0.000 0.923 42 S HN 0.642 nan 8.310 nan 0.000 0.522 43 G N -0.131 108.724 108.800 0.092 0.000 2.572 43 G HA2 0.575 4.535 3.960 0.000 0.000 0.261 43 G HA3 0.575 4.535 3.960 0.000 0.000 0.261 43 G C 0.942 175.808 174.900 -0.057 0.000 1.197 43 G CA -0.201 44.896 45.100 -0.004 0.000 0.870 43 G HN 0.630 nan 8.290 nan 0.000 0.548 44 A N 0.877 123.606 122.820 -0.152 0.000 2.067 44 A HA -0.092 4.228 4.320 0.000 0.000 0.219 44 A C 2.081 179.483 177.584 -0.304 0.000 1.158 44 A CA 1.580 53.462 52.037 -0.258 0.000 0.661 44 A CB -0.370 18.457 19.000 -0.289 0.000 0.801 44 A HN 0.725 nan 8.150 nan 0.000 0.452 45 N N -0.087 118.467 118.700 -0.243 0.000 2.571 45 N HA -0.123 4.617 4.740 0.000 0.000 0.189 45 N C 0.863 176.227 175.510 -0.244 0.000 1.154 45 N CA 0.796 53.676 53.050 -0.284 0.000 0.907 45 N CB -0.345 38.020 38.487 -0.203 0.000 0.977 45 N HN 0.685 nan 8.380 nan 0.000 0.449 46 Q N -0.346 119.376 119.800 -0.130 0.000 2.194 46 Q HA 0.242 4.582 4.340 0.000 0.000 0.214 46 Q C -0.448 175.597 176.000 0.075 0.000 0.838 46 Q CA 0.008 55.889 55.803 0.129 0.000 0.972 46 Q CB 0.764 29.678 28.738 0.293 0.000 1.131 46 Q HN 0.288 nan 8.270 nan 0.000 0.498 47 K N 0.345 120.507 120.400 -0.397 0.000 2.292 47 K HA 0.385 4.705 4.320 0.000 0.000 0.257 47 K C -1.511 174.719 176.600 -0.616 0.000 0.940 47 K CA -0.418 55.638 56.287 -0.386 0.000 0.811 47 K CB 1.357 33.622 32.500 -0.393 0.000 1.120 47 K HN -0.062 nan 8.250 nan 0.000 0.428 48 W N 2.390 123.676 121.300 -0.023 0.000 2.619 48 W HA 0.381 5.042 4.660 0.001 0.000 0.327 48 W C -0.101 176.502 176.519 0.141 0.000 1.027 48 W CA -0.750 56.619 57.345 0.041 0.000 1.233 48 W CB 1.289 30.759 29.460 0.016 0.000 1.370 48 W HN 0.344 nan 8.180 nan 0.000 0.453 49 R N 3.461 124.133 120.500 0.287 0.000 2.308 49 R HA 0.533 4.873 4.340 0.000 0.000 0.305 49 R C -0.547 175.958 176.300 0.342 0.000 1.053 49 R CA -0.466 55.806 56.100 0.286 0.000 0.957 49 R CB 0.634 31.042 30.300 0.181 0.000 1.022 49 R HN 0.620 nan 8.270 nan 0.000 0.461 50 L N 5.878 127.340 121.223 0.398 0.000 2.290 50 L HA 0.333 4.673 4.340 0.000 0.000 0.284 50 L C -0.201 176.915 176.870 0.410 0.000 1.078 50 L CA -0.529 54.553 54.840 0.403 0.000 0.815 50 L CB 1.104 43.387 42.059 0.372 0.000 1.162 50 L HN 0.522 nan 8.230 nan 0.000 0.435 51 I N 4.042 124.856 120.570 0.406 0.000 2.437 51 I HA 0.178 4.348 4.170 0.000 0.000 0.279 51 I C -0.366 175.939 176.117 0.312 0.000 1.028 51 I CA -0.551 60.926 61.300 0.296 0.000 1.142 51 I CB 0.976 39.082 38.000 0.177 0.000 1.266 51 I HN 0.460 nan 8.210 nan 0.000 0.461 52 Y N 5.542 125.895 120.300 0.089 0.000 2.309 52 Y HA 0.226 4.776 4.550 -0.000 0.000 0.327 52 Y C 0.336 176.191 175.900 -0.075 0.000 1.172 52 Y CA 0.065 58.054 58.100 -0.184 0.000 1.280 52 Y CB 0.697 38.962 38.460 -0.324 0.000 1.234 52 Y HN 0.488 nan 8.280 nan 0.000 0.512 53 D N 3.727 123.720 120.400 -0.677 0.000 2.381 53 D HA 0.088 4.728 4.640 0.000 0.000 0.235 53 D C 0.713 176.473 176.300 -0.900 0.000 1.068 53 D CA 0.032 53.703 54.000 -0.548 0.000 0.832 53 D CB 1.607 42.178 40.800 -0.382 0.000 1.101 53 D HN 0.830 nan 8.370 nan 0.000 0.515 54 T N 1.350 115.602 114.554 -0.504 0.000 2.867 54 T HA -0.139 4.211 4.350 0.000 0.000 0.268 54 T C 1.346 175.909 174.700 -0.229 0.000 1.057 54 T CA 1.050 62.971 62.100 -0.298 0.000 1.136 54 T CB -0.175 68.675 68.868 -0.031 0.000 0.874 54 T HN 0.387 nan 8.240 nan 0.000 0.466 55 N N 1.275 119.837 118.700 -0.230 0.000 2.135 55 N HA 0.027 4.767 4.740 0.000 0.000 0.186 55 N C 1.981 177.383 175.510 -0.180 0.000 1.027 55 N CA 0.953 53.905 53.050 -0.164 0.000 0.849 55 N CB -0.094 38.303 38.487 -0.150 0.000 1.002 55 N HN 0.407 nan 8.380 nan 0.000 0.425 56 K N 0.718 120.915 120.400 -0.338 0.000 2.296 56 K HA 0.031 4.351 4.320 0.000 0.000 0.200 56 K C -0.112 176.388 176.600 -0.168 0.000 1.048 56 K CA 0.400 56.476 56.287 -0.352 0.000 0.966 56 K CB 0.156 32.086 32.500 -0.950 0.000 0.754 56 K HN 0.180 nan 8.250 nan 0.000 0.466 57 Q N -0.991 118.631 119.800 -0.295 0.000 2.475 57 Q HA -0.217 4.124 4.340 0.000 0.000 0.280 57 Q C -0.636 175.381 176.000 0.029 0.000 1.234 57 Q CA 0.386 56.118 55.803 -0.118 0.000 0.873 57 Q CB -1.763 27.082 28.738 0.178 0.000 1.256 57 Q HN 0.419 nan 8.270 nan 0.000 0.475 58 A N -0.369 122.248 122.820 -0.338 0.000 2.532 58 A HA 0.871 5.191 4.320 0.000 0.000 0.290 58 A C -1.501 176.070 177.584 -0.021 0.000 1.143 58 A CA -0.641 51.344 52.037 -0.087 0.000 0.728 58 A CB 1.276 20.059 19.000 -0.361 0.000 1.317 58 A HN 0.218 nan 8.150 nan 0.000 0.414 59 Y N 0.351 120.814 120.300 0.272 0.000 2.485 59 Y HA 0.506 5.056 4.550 -0.000 0.000 0.345 59 Y C 0.342 176.362 175.900 0.200 0.000 0.998 59 Y CA -0.704 57.570 58.100 0.290 0.000 1.059 59 Y CB 2.124 40.759 38.460 0.290 0.000 1.234 59 Y HN 0.585 nan 8.280 nan 0.000 0.461 60 K N 2.594 123.106 120.400 0.187 0.000 2.118 60 K HA 0.585 4.905 4.320 0.000 0.000 0.264 60 K C -1.104 175.639 176.600 0.238 0.000 1.000 60 K CA -0.433 55.893 56.287 0.064 0.000 0.929 60 K CB 1.110 33.525 32.500 -0.142 0.000 1.021 60 K HN 0.514 nan 8.250 nan 0.000 0.463 61 I N 2.470 123.177 120.570 0.229 0.000 2.437 61 I HA 0.196 4.366 4.170 0.000 0.000 0.279 61 I C -0.502 175.827 176.117 0.354 0.000 1.028 61 I CA -0.540 60.901 61.300 0.235 0.000 1.142 61 I CB 1.330 39.336 38.000 0.010 0.000 1.266 61 I HN 0.382 nan 8.210 nan 0.000 0.461 62 K N 6.040 126.645 120.400 0.343 0.000 2.240 62 K HA 0.458 4.778 4.320 0.000 0.000 0.271 62 K C -0.577 176.097 176.600 0.123 0.000 1.018 62 K CA -0.528 55.902 56.287 0.240 0.000 0.874 62 K CB 2.060 34.639 32.500 0.132 0.000 1.098 62 K HN 0.360 nan 8.250 nan 0.000 0.458 63 V N 5.245 125.096 119.914 -0.105 0.000 2.999 63 V HA -0.002 4.118 4.120 0.000 0.000 0.307 63 V C 0.649 176.498 176.094 -0.408 0.000 1.084 63 V CA 0.395 62.271 62.300 -0.708 0.000 1.155 63 V CB 0.855 32.185 31.823 -0.822 0.000 0.975 63 V HN 0.890 nan 8.190 nan 0.000 0.490 64 M N 4.168 123.475 119.600 -0.489 0.000 2.576 64 M HA 0.214 4.694 4.480 0.000 0.000 0.322 64 M C 0.738 176.850 176.300 -0.314 0.000 1.184 64 M CA -0.057 55.042 55.300 -0.335 0.000 0.967 64 M CB -0.419 31.969 32.600 -0.353 0.000 1.372 64 M HN 0.882 nan 8.290 nan 0.000 0.509 65 D N 0.080 120.301 120.400 -0.299 0.000 2.319 65 D HA -0.012 4.628 4.640 0.000 0.000 0.230 65 D C 0.645 176.843 176.300 -0.171 0.000 1.094 65 D CA 0.346 54.204 54.000 -0.236 0.000 0.856 65 D CB -0.243 40.419 40.800 -0.230 0.000 0.915 65 D HN 0.432 nan 8.370 nan 0.000 0.517 66 N N -0.890 117.719 118.700 -0.152 0.000 2.994 66 N HA -0.257 4.483 4.740 0.000 0.000 0.221 66 N C 0.798 176.260 175.510 -0.081 0.000 0.900 66 N CA 2.093 55.080 53.050 -0.105 0.000 1.008 66 N CB -2.849 35.582 38.487 -0.094 0.000 1.053 66 N HN 0.291 nan 8.380 nan 0.000 0.580 67 T N -4.293 110.207 114.554 -0.090 0.000 3.067 67 T HA 0.267 4.617 4.350 0.000 0.000 0.261 67 T C 1.071 175.745 174.700 -0.044 0.000 1.110 67 T CA 1.097 63.159 62.100 -0.063 0.000 1.113 67 T CB -0.368 68.463 68.868 -0.063 0.000 0.917 67 T HN 0.801 nan 8.240 nan 0.000 0.499 68 S N 0.378 116.047 115.700 -0.052 0.000 3.270 68 S HA -0.130 4.340 4.470 0.000 0.000 0.293 68 S C 0.322 174.924 174.600 0.003 0.000 1.278 68 S CA 0.518 58.705 58.200 -0.022 0.000 1.038 68 S CB -2.248 60.947 63.200 -0.007 0.000 1.218 68 S HN 0.695 nan 8.310 nan 0.000 0.659 69 L N 1.623 122.848 121.223 0.002 0.000 2.464 69 L HA 0.517 4.857 4.340 0.000 0.000 0.264 69 L C 0.741 177.674 176.870 0.106 0.000 1.199 69 L CA -0.076 54.792 54.840 0.047 0.000 0.818 69 L CB 0.278 42.367 42.059 0.049 0.000 1.102 69 L HN 0.440 nan 8.230 nan 0.000 0.473 70 I N -0.154 120.501 120.570 0.142 0.000 2.785 70 I HA 0.397 4.567 4.170 0.000 0.000 0.302 70 I C -0.598 175.669 176.117 0.250 0.000 1.069 70 I CA -1.200 60.223 61.300 0.206 0.000 1.045 70 I CB 2.040 40.118 38.000 0.131 0.000 1.236 70 I HN 0.316 nan 8.210 nan 0.000 0.429 71 L N 4.034 125.423 121.223 0.277 0.000 2.534 71 L HA 0.319 4.659 4.340 0.000 0.000 0.271 71 L C -0.350 176.793 176.870 0.455 0.000 1.178 71 L CA 1.460 56.426 54.840 0.210 0.000 0.907 71 L CB 0.300 42.264 42.059 -0.159 0.000 1.164 71 L HN 0.798 nan 8.230 nan 0.000 0.482 72 T N 4.878 119.673 114.554 0.402 0.000 2.881 72 T HA 0.190 4.540 4.350 0.000 0.000 0.290 72 T C -1.294 173.685 174.700 0.464 0.000 1.000 72 T CA -0.285 62.046 62.100 0.385 0.000 0.978 72 T CB 0.632 69.618 68.868 0.196 0.000 0.997 72 T HN 0.579 nan 8.240 nan 0.000 0.443 73 W N 3.908 125.342 121.300 0.222 0.000 2.356 73 W HA 0.286 4.947 4.660 0.001 0.000 0.311 73 W C -0.065 176.497 176.519 0.071 0.000 1.328 73 W CA -1.253 56.179 57.345 0.145 0.000 1.251 73 W CB -0.436 29.015 29.460 -0.014 0.000 1.280 73 W HN 0.656 nan 8.180 nan 0.000 0.524 74 N N 5.439 124.142 118.700 0.005 0.000 2.878 74 N HA 0.259 5.000 4.740 0.000 0.000 0.282 74 N C 0.230 175.436 175.510 -0.506 0.000 1.284 74 N CA -0.327 52.610 53.050 -0.188 0.000 1.053 74 N CB 0.023 38.510 38.487 -0.001 0.000 1.382 74 N HN 0.507 nan 8.380 nan 0.000 0.529 75 A N 1.899 123.977 122.820 -1.237 0.000 2.587 75 A HA 0.007 4.328 4.320 0.000 0.000 0.235 75 A C -0.693 176.582 177.584 -0.515 0.000 1.044 75 A CA -0.622 50.646 52.037 -1.283 0.000 0.754 75 A CB 0.161 18.077 19.000 -1.808 0.000 0.968 75 A HN 0.327 nan 8.150 nan 0.000 0.509 76 P HA 0.156 nan 4.420 nan 0.000 0.255 76 P C 0.058 177.378 177.300 0.034 0.000 1.248 76 P CA 0.067 63.080 63.100 -0.145 0.000 0.807 76 P CB -0.013 31.655 31.700 -0.053 0.000 1.150 77 L N 0.695 121.921 121.223 0.006 0.000 2.476 77 L HA 0.073 4.413 4.340 0.000 0.000 0.264 77 L C 2.002 179.071 176.870 0.331 0.000 1.224 77 L CA 0.115 55.029 54.840 0.123 0.000 0.821 77 L CB 0.126 42.230 42.059 0.075 0.000 1.101 77 L HN -0.054 nan 8.230 nan 0.000 0.488 78 S N -1.562 114.309 115.700 0.285 0.000 2.562 78 S HA -0.000 4.470 4.470 0.000 0.000 0.221 78 S C 0.756 175.540 174.600 0.308 0.000 0.975 78 S CA -0.059 58.329 58.200 0.314 0.000 0.918 78 S CB -0.263 63.038 63.200 0.168 0.000 0.772 78 S HN 0.698 nan 8.310 nan 0.000 0.531 79 S N 1.589 117.452 115.700 0.271 0.000 2.614 79 S HA 0.620 5.090 4.470 0.000 0.000 0.265 79 S C 0.081 174.866 174.600 0.308 0.000 1.303 79 S CA -0.277 58.058 58.200 0.226 0.000 1.000 79 S CB 1.066 64.357 63.200 0.152 0.000 0.935 79 S HN 0.935 nan 8.310 nan 0.000 0.551 80 V N -1.350 118.710 119.914 0.243 0.000 2.960 80 V HA 0.986 5.106 4.120 0.000 0.000 0.315 80 V C -0.225 175.976 176.094 0.177 0.000 1.087 80 V CA -0.430 62.027 62.300 0.262 0.000 0.982 80 V CB 1.208 33.173 31.823 0.237 0.000 1.039 80 V HN 1.376 nan 8.190 nan 0.000 0.437 81 S N 0.885 116.692 115.700 0.179 0.000 2.656 81 S HA 0.844 5.314 4.470 0.000 0.000 0.273 81 S C -0.655 174.040 174.600 0.158 0.000 1.168 81 S CA -0.266 58.018 58.200 0.141 0.000 0.817 81 S CB 1.340 64.608 63.200 0.114 0.000 1.146 81 S HN 2.178 nan 8.310 nan 0.000 0.475 82 V N -0.682 119.324 119.914 0.153 0.000 2.427 82 V HA 0.803 4.923 4.120 0.000 0.000 0.286 82 V C -0.560 175.602 176.094 0.114 0.000 1.034 82 V CA -0.501 61.900 62.300 0.169 0.000 0.893 82 V CB 0.407 32.352 31.823 0.202 0.000 0.982 82 V HN 0.969 nan 8.190 nan 0.000 0.452 83 K N 1.900 122.364 120.400 0.107 0.000 2.466 83 K HA 0.572 4.892 4.320 0.000 0.000 0.260 83 K C -0.379 176.255 176.600 0.056 0.000 1.011 83 K CA -0.914 55.414 56.287 0.069 0.000 0.871 83 K CB 2.264 34.799 32.500 0.059 0.000 1.404 83 K HN 0.735 nan 8.250 nan 0.000 0.450 84 T N 1.479 116.054 114.554 0.035 0.000 2.946 84 T HA -0.083 4.267 4.350 0.000 0.000 0.311 84 T C -0.129 174.586 174.700 0.025 0.000 1.063 84 T CA 0.301 62.417 62.100 0.026 0.000 1.139 84 T CB 0.130 69.007 68.868 0.016 0.000 0.994 84 T HN 0.421 nan 8.240 nan 0.000 0.547 85 D N 2.364 122.776 120.400 0.020 0.000 2.342 85 D HA 0.055 4.696 4.640 0.000 0.000 0.260 85 D C 1.052 177.357 176.300 0.009 0.000 1.278 85 D CA -0.129 53.876 54.000 0.009 0.000 0.910 85 D CB 0.318 41.121 40.800 0.004 0.000 1.079 85 D HN 0.614 nan 8.370 nan 0.000 0.496 86 T N 0.497 115.056 114.554 0.009 0.000 3.182 86 T HA 0.146 4.496 4.350 0.000 0.000 0.277 86 T C 0.822 175.538 174.700 0.027 0.000 1.013 86 T CA -0.575 61.534 62.100 0.015 0.000 0.900 86 T CB -0.632 68.242 68.868 0.011 0.000 1.098 86 T HN 0.619 nan 8.240 nan 0.000 0.543 87 N N 0.695 119.412 118.700 0.029 0.000 2.735 87 N HA -0.134 4.606 4.740 0.000 0.000 0.248 87 N C 0.433 176.020 175.510 0.128 0.000 1.083 87 N CA 0.268 53.371 53.050 0.089 0.000 0.703 87 N CB -1.124 37.421 38.487 0.097 0.000 1.005 87 N HN 0.768 nan 8.380 nan 0.000 0.550 88 G N 0.141 108.989 108.800 0.079 0.000 2.467 88 G HA2 0.137 4.097 3.960 0.000 0.000 0.257 88 G HA3 0.137 4.097 3.960 0.000 0.000 0.257 88 G C 0.769 175.770 174.900 0.168 0.000 1.227 88 G CA -0.167 44.984 45.100 0.084 0.000 0.835 88 G HN 0.243 nan 8.290 nan 0.000 0.556 89 D N 0.712 121.216 120.400 0.174 0.000 2.182 89 D HA -0.167 4.473 4.640 0.000 0.000 0.201 89 D C 2.283 178.711 176.300 0.214 0.000 0.986 89 D CA 1.359 55.533 54.000 0.290 0.000 0.847 89 D CB 0.097 41.051 40.800 0.256 0.000 0.942 89 D HN 0.608 nan 8.370 nan 0.000 0.467 90 N N 0.626 119.378 118.700 0.086 0.000 2.550 90 N HA -0.159 4.581 4.740 0.000 0.000 0.186 90 N C 0.933 176.389 175.510 -0.089 0.000 1.110 90 N CA 0.525 53.597 53.050 0.036 0.000 0.912 90 N CB -0.282 38.166 38.487 -0.066 0.000 0.968 90 N HN 0.326 nan 8.380 nan 0.000 0.448 91 Q N -1.018 118.743 119.800 -0.065 0.000 2.282 91 Q HA 0.179 4.519 4.340 0.000 0.000 0.206 91 Q C -0.613 175.227 176.000 -0.267 0.000 0.878 91 Q CA -0.076 55.672 55.803 -0.092 0.000 0.944 91 Q CB 0.350 29.049 28.738 -0.065 0.000 1.100 91 Q HN 0.370 nan 8.270 nan 0.000 0.509 92 Y N -0.673 119.437 120.300 -0.317 0.000 2.446 92 Y HA 0.370 4.920 4.550 0.000 0.000 0.338 92 Y C -0.852 174.753 175.900 -0.491 0.000 1.055 92 Y CA -0.807 57.121 58.100 -0.286 0.000 1.101 92 Y CB 1.242 39.438 38.460 -0.440 0.000 1.221 92 Y HN -0.026 nan 8.280 nan 0.000 0.460 93 W N 1.919 123.314 121.300 0.157 0.000 3.097 93 W HA 0.440 5.099 4.660 -0.000 0.000 0.335 93 W C -1.726 174.885 176.519 0.154 0.000 1.114 93 W CA -1.042 56.372 57.345 0.115 0.000 1.231 93 W CB 0.673 30.193 29.460 0.100 0.000 1.388 93 W HN 0.298 nan 8.180 nan 0.000 0.485 94 Y N 3.228 123.807 120.300 0.466 0.000 2.402 94 Y HA 0.374 4.924 4.550 0.001 0.000 0.333 94 Y C 0.497 176.584 175.900 0.313 0.000 1.076 94 Y CA -0.350 57.982 58.100 0.386 0.000 1.299 94 Y CB 0.431 39.055 38.460 0.273 0.000 1.197 94 Y HN 0.101 nan 8.280 nan 0.000 0.517 95 L N 6.174 127.652 121.223 0.426 0.000 2.301 95 L HA 0.440 4.780 4.340 0.000 0.000 0.278 95 L C -0.961 175.960 176.870 0.085 0.000 1.022 95 L CA -0.318 54.566 54.840 0.073 0.000 0.854 95 L CB 0.483 42.301 42.059 -0.402 0.000 1.226 95 L HN 0.466 nan 8.230 nan 0.000 0.429 96 L N 3.819 125.096 121.223 0.091 0.000 2.305 96 L HA 0.498 4.839 4.340 0.000 0.000 0.284 96 L C -0.239 176.654 176.870 0.039 0.000 1.013 96 L CA -0.288 54.602 54.840 0.084 0.000 0.819 96 L CB 1.868 43.992 42.059 0.109 0.000 1.227 96 L HN 0.585 nan 8.230 nan 0.000 0.417 97 Q N 2.847 122.653 119.800 0.011 0.000 2.282 97 Q HA 0.249 4.589 4.340 0.000 0.000 0.260 97 Q C -0.565 175.447 176.000 0.021 0.000 0.964 97 Q CA -0.722 55.075 55.803 -0.010 0.000 0.880 97 Q CB 1.745 30.456 28.738 -0.046 0.000 1.286 97 Q HN 0.520 nan 8.270 nan 0.000 0.445 98 N N 3.087 121.781 118.700 -0.010 0.000 2.411 98 N HA -0.054 4.686 4.740 0.000 0.000 0.259 98 N C 0.031 175.545 175.510 0.007 0.000 1.103 98 N CA 0.275 53.317 53.050 -0.013 0.000 0.954 98 N CB 0.568 38.989 38.487 -0.110 0.000 1.085 98 N HN 0.762 nan 8.380 nan 0.000 0.485 99 Y N 5.482 125.755 120.300 -0.046 0.000 2.224 99 Y HA -0.148 4.402 4.550 -0.000 0.000 0.289 99 Y C 1.520 177.397 175.900 -0.039 0.000 1.146 99 Y CA 1.524 59.602 58.100 -0.038 0.000 1.182 99 Y CB 0.202 38.645 38.460 -0.027 0.000 0.983 99 Y HN 0.551 nan 8.280 nan 0.000 0.524 100 I N -0.429 120.083 120.570 -0.095 0.000 2.296 100 I HA -0.166 4.005 4.170 0.000 0.000 0.242 100 I C 2.613 178.630 176.117 -0.166 0.000 1.087 100 I CA 1.663 62.873 61.300 -0.151 0.000 1.393 100 I CB -1.771 36.219 38.000 -0.018 0.000 1.093 100 I HN 0.362 nan 8.210 nan 0.000 0.421 101 S N 0.729 116.343 115.700 -0.142 0.000 2.453 101 S HA -0.108 4.363 4.470 0.000 0.000 0.231 101 S C 1.210 175.722 174.600 -0.146 0.000 1.005 101 S CA 0.185 58.293 58.200 -0.154 0.000 0.949 101 S CB 0.020 63.090 63.200 -0.218 0.000 0.774 101 S HN 0.346 nan 8.310 nan 0.000 0.510 102 R N -0.185 120.223 120.500 -0.152 0.000 3.922 102 R HA -0.103 4.237 4.340 0.000 0.000 0.447 102 R C -1.013 175.248 176.300 -0.065 0.000 1.035 102 R CA 1.036 57.069 56.100 -0.112 0.000 1.289 102 R CB -3.074 27.175 30.300 -0.084 0.000 1.906 102 R HN 0.521 nan 8.270 nan 0.000 0.540 103 N N 1.067 119.695 118.700 -0.120 0.000 2.508 103 N HA 0.264 5.004 4.740 0.000 0.000 0.264 103 N C -0.071 175.439 175.510 -0.000 0.000 1.216 103 N CA 0.078 53.075 53.050 -0.088 0.000 0.943 103 N CB 0.984 39.244 38.487 -0.379 0.000 1.113 103 N HN -0.080 nan 8.380 nan 0.000 0.447 104 V N 2.831 122.853 119.914 0.180 0.000 2.540 104 V HA 0.398 4.518 4.120 0.000 0.000 0.302 104 V C 0.218 176.541 176.094 0.382 0.000 1.035 104 V CA -0.840 61.573 62.300 0.189 0.000 0.873 104 V CB 1.982 33.840 31.823 0.058 0.000 0.992 104 V HN 0.445 nan 8.190 nan 0.000 0.428 105 I N 5.159 125.917 120.570 0.312 0.000 2.353 105 I HA 0.412 4.582 4.170 0.000 0.000 0.293 105 I C -0.151 176.117 176.117 0.252 0.000 0.992 105 I CA -0.136 61.368 61.300 0.340 0.000 1.268 105 I CB 1.665 39.835 38.000 0.283 0.000 1.387 105 I HN 0.496 nan 8.210 nan 0.000 0.478 106 I N 6.789 127.501 120.570 0.235 0.000 2.347 106 I HA 0.314 4.484 4.170 0.000 0.000 0.283 106 I C 0.393 176.699 176.117 0.315 0.000 1.058 106 I CA -0.431 60.962 61.300 0.155 0.000 1.202 106 I CB 0.509 38.392 38.000 -0.195 0.000 1.386 106 I HN 0.474 nan 8.210 nan 0.000 0.475 107 R N 5.476 126.223 120.500 0.412 0.000 2.346 107 R HA 0.278 4.618 4.340 0.000 0.000 0.311 107 R C -0.074 176.487 176.300 0.436 0.000 0.983 107 R CA -0.581 55.752 56.100 0.389 0.000 0.880 107 R CB 1.031 31.541 30.300 0.350 0.000 1.100 107 R HN 0.557 nan 8.270 nan 0.000 0.453 108 N N 3.155 121.965 118.700 0.183 0.000 2.513 108 N HA -0.114 4.626 4.740 0.000 0.000 0.268 108 N C 0.344 175.810 175.510 -0.074 0.000 1.180 108 N CA 0.245 53.172 53.050 -0.205 0.000 0.948 108 N CB 0.637 38.819 38.487 -0.508 0.000 1.083 108 N HN 0.649 nan 8.380 nan 0.000 0.455 109 Y N 4.304 124.405 120.300 -0.332 0.000 2.263 109 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 109 Y C 2.509 178.356 175.900 -0.088 0.000 1.130 109 Y CA 1.593 59.503 58.100 -0.317 0.000 1.179 109 Y CB 0.024 38.233 38.460 -0.420 0.000 0.998 109 Y HN 0.697 nan 8.280 nan 0.000 0.532 110 M N 0.085 119.678 119.600 -0.012 0.000 2.175 110 M HA -0.143 4.337 4.480 0.000 0.000 0.264 110 M C -0.171 176.152 176.300 0.038 0.000 1.063 110 M CA 1.760 57.084 55.300 0.039 0.000 1.119 110 M CB 0.084 32.827 32.600 0.239 0.000 1.377 110 M HN 0.220 nan 8.290 nan 0.000 0.415 111 N N 0.133 118.852 118.700 0.032 0.000 2.648 111 N HA 0.289 5.029 4.740 0.000 0.000 0.261 111 N C -2.501 172.956 175.510 -0.089 0.000 1.138 111 N CA -1.925 51.107 53.050 -0.030 0.000 0.804 111 N CB 1.351 39.831 38.487 -0.013 0.000 1.237 111 N HN 0.034 nan 8.380 nan 0.000 0.532 112 P HA 0.040 nan 4.420 nan 0.000 0.242 112 P C 0.204 177.505 177.300 0.002 0.000 1.197 112 P CA 0.399 63.531 63.100 0.054 0.000 0.765 112 P CB 0.375 32.144 31.700 0.114 0.000 0.936 113 N N -0.045 118.633 118.700 -0.037 0.000 2.494 113 N HA 0.026 4.766 4.740 0.000 0.000 0.182 113 N C 0.619 176.087 175.510 -0.070 0.000 1.076 113 N CA 0.610 53.635 53.050 -0.043 0.000 0.908 113 N CB 0.207 38.671 38.487 -0.039 0.000 0.967 113 N HN 0.318 nan 8.380 nan 0.000 0.449 114 L N 1.236 122.385 121.223 -0.123 0.000 2.322 114 L HA 0.476 4.816 4.340 0.000 0.000 0.281 114 L C -0.062 176.757 176.870 -0.086 0.000 1.014 114 L CA -0.965 53.767 54.840 -0.179 0.000 0.815 114 L CB 2.046 43.850 42.059 -0.425 0.000 1.247 114 L HN -0.229 nan 8.230 nan 0.000 0.421 115 V N 0.868 120.768 119.914 -0.024 0.000 2.864 115 V HA 0.543 4.663 4.120 0.000 0.000 0.314 115 V C -0.389 175.764 176.094 0.099 0.000 1.073 115 V CA -1.094 61.257 62.300 0.086 0.000 0.956 115 V CB 2.129 34.008 31.823 0.094 0.000 1.023 115 V HN 0.576 nan 8.190 nan 0.000 0.435 116 L N 2.653 123.969 121.223 0.155 0.000 2.456 116 L HA 0.446 4.786 4.340 0.000 0.000 0.272 116 L C 0.052 177.085 176.870 0.271 0.000 1.189 116 L CA 1.060 55.962 54.840 0.103 0.000 0.846 116 L CB 0.664 42.588 42.059 -0.225 0.000 1.111 116 L HN 1.068 nan 8.230 nan 0.000 0.475 117 Q N 3.141 123.081 119.800 0.234 0.000 2.315 117 Q HA 0.348 4.688 4.340 0.000 0.000 0.273 117 Q C -1.885 174.230 176.000 0.191 0.000 1.053 117 Q CA -0.880 55.006 55.803 0.137 0.000 0.817 117 Q CB 1.798 30.519 28.738 -0.028 0.000 1.326 117 Q HN 0.603 nan 8.270 nan 0.000 0.423 118 Y N 0.932 121.295 120.300 0.104 0.000 2.361 118 Y HA 0.612 5.163 4.550 0.000 0.000 0.332 118 Y C -0.834 175.071 175.900 0.008 0.000 1.101 118 Y CA -0.698 57.443 58.100 0.068 0.000 1.137 118 Y CB 0.838 39.323 38.460 0.042 0.000 1.207 118 Y HN 0.550 nan 8.280 nan 0.000 0.463 119 N N 2.519 121.309 118.700 0.150 0.000 2.485 119 N HA 0.392 5.132 4.740 0.000 0.000 0.280 119 N C 0.546 176.123 175.510 0.112 0.000 1.205 119 N CA -0.943 52.145 53.050 0.065 0.000 0.959 119 N CB 1.745 40.263 38.487 0.053 0.000 1.206 119 N HN 0.711 nan 8.380 nan 0.000 0.545 120 I N 0.332 120.936 120.570 0.058 0.000 2.454 120 I HA -0.232 3.938 4.170 0.000 0.000 0.254 120 I C 0.990 177.135 176.117 0.047 0.000 1.156 120 I CA 1.217 62.549 61.300 0.054 0.000 1.433 120 I CB -0.318 37.696 38.000 0.023 0.000 1.082 120 I HN 0.635 nan 8.210 nan 0.000 0.432 121 D N -1.055 119.374 120.400 0.048 0.000 2.319 121 D HA -0.084 4.556 4.640 0.000 0.000 0.230 121 D C 0.400 176.732 176.300 0.053 0.000 1.094 121 D CA 0.159 54.183 54.000 0.040 0.000 0.856 121 D CB -0.226 40.598 40.800 0.040 0.000 0.915 121 D HN 0.167 nan 8.370 nan 0.000 0.517 122 D N -0.637 119.808 120.400 0.074 0.000 2.911 122 D HA -0.158 4.482 4.640 0.000 0.000 0.199 122 D C 0.113 176.488 176.300 0.125 0.000 1.041 122 D CA 1.496 55.550 54.000 0.089 0.000 1.013 122 D CB -1.958 38.870 40.800 0.047 0.000 1.093 122 D HN 0.578 nan 8.370 nan 0.000 0.431 123 T N -1.532 113.093 114.554 0.119 0.000 2.849 123 T HA 0.601 4.951 4.350 0.000 0.000 0.284 123 T C 0.510 175.294 174.700 0.140 0.000 1.004 123 T CA -0.685 61.488 62.100 0.122 0.000 1.021 123 T CB 1.778 70.707 68.868 0.102 0.000 1.013 123 T HN 0.074 nan 8.240 nan 0.000 0.527 124 L N 1.257 122.557 121.223 0.129 0.000 2.303 124 L HA 0.819 5.160 4.340 0.000 0.000 0.266 124 L C 0.076 177.017 176.870 0.118 0.000 1.011 124 L CA -0.976 53.946 54.840 0.137 0.000 0.818 124 L CB 1.976 44.098 42.059 0.105 0.000 1.326 124 L HN 0.990 nan 8.230 nan 0.000 0.435 125 M N 0.066 119.734 119.600 0.114 0.000 2.880 125 M HA 0.758 5.238 4.480 0.000 0.000 0.269 125 M C -1.449 174.903 176.300 0.087 0.000 1.248 125 M CA -1.029 54.338 55.300 0.113 0.000 0.821 125 M CB 2.115 34.768 32.600 0.088 0.000 1.650 125 M HN 0.234 nan 8.290 nan 0.000 0.479 126 V N -0.932 119.011 119.914 0.049 0.000 2.612 126 V HA 0.957 5.078 4.120 0.000 0.000 0.301 126 V C -0.420 175.630 176.094 -0.073 0.000 1.046 126 V CA -0.117 62.145 62.300 -0.064 0.000 0.946 126 V CB 1.359 32.981 31.823 -0.335 0.000 1.003 126 V HN 0.975 nan 8.190 nan 0.000 0.459 127 S N 1.427 117.081 115.700 -0.077 0.000 2.565 127 S HA 0.648 5.118 4.470 0.000 0.000 0.269 127 S C -0.236 174.324 174.600 -0.068 0.000 1.153 127 S CA -0.060 58.104 58.200 -0.061 0.000 0.835 127 S CB 1.937 65.111 63.200 -0.044 0.000 1.122 127 S HN 1.564 nan 8.310 nan 0.000 0.462 128 T N 0.941 115.461 114.554 -0.057 0.000 2.932 128 T HA 0.247 4.597 4.350 0.000 0.000 0.312 128 T C 0.195 174.863 174.700 -0.053 0.000 1.071 128 T CA -0.178 61.892 62.100 -0.051 0.000 1.128 128 T CB 0.247 69.092 68.868 -0.038 0.000 0.984 128 T HN 0.646 nan 8.240 nan 0.000 0.549 129 Q N 1.374 121.147 119.800 -0.046 0.000 2.313 129 Q HA 0.367 4.707 4.340 0.000 0.000 0.266 129 Q C 0.419 176.379 176.000 -0.065 0.000 0.989 129 Q CA -0.359 55.412 55.803 -0.053 0.000 0.890 129 Q CB 0.486 29.206 28.738 -0.028 0.000 1.200 129 Q HN 0.981 nan 8.270 nan 0.000 0.396 130 T N -1.192 113.301 114.554 -0.102 0.000 2.718 130 T HA 0.381 4.731 4.350 0.000 0.000 0.267 130 T C 0.642 175.265 174.700 -0.128 0.000 0.957 130 T CA -0.081 61.957 62.100 -0.103 0.000 1.025 130 T CB 0.870 69.668 68.868 -0.117 0.000 1.355 130 T HN 0.545 nan 8.240 nan 0.000 0.572 131 S N -0.621 115.012 115.700 -0.112 0.000 2.557 131 S HA 0.290 4.760 4.470 0.000 0.000 0.223 131 S C 0.845 175.346 174.600 -0.164 0.000 0.969 131 S CA -0.197 57.947 58.200 -0.093 0.000 0.927 131 S CB -0.416 62.774 63.200 -0.017 0.000 0.806 131 S HN 0.829 nan 8.310 nan 0.000 0.489 132 S N 1.837 117.389 115.700 -0.247 0.000 2.601 132 S HA 0.332 4.802 4.470 0.000 0.000 0.271 132 S C 1.341 175.691 174.600 -0.417 0.000 1.305 132 S CA 0.031 58.084 58.200 -0.245 0.000 1.022 132 S CB 1.084 64.157 63.200 -0.212 0.000 0.940 132 S HN 0.525 nan 8.310 nan 0.000 0.525 133 S N 2.657 118.229 115.700 -0.214 0.000 2.515 133 S HA -0.109 4.361 4.470 0.000 0.000 0.231 133 S C 1.336 175.795 174.600 -0.236 0.000 0.987 133 S CA 0.772 58.916 58.200 -0.094 0.000 0.936 133 S CB -0.702 62.579 63.200 0.134 0.000 0.766 133 S HN 0.883 nan 8.310 nan 0.000 0.528 134 N N 1.536 119.960 118.700 -0.461 0.000 2.571 134 N HA -0.082 4.658 4.740 0.000 0.000 0.189 134 N C 0.990 176.022 175.510 -0.796 0.000 1.154 134 N CA 0.531 52.986 53.050 -0.991 0.000 0.907 134 N CB -0.527 37.426 38.487 -0.889 0.000 0.977 134 N HN 0.666 nan 8.380 nan 0.000 0.449 135 Q N -1.025 118.460 119.800 -0.525 0.000 2.189 135 Q HA 0.233 4.573 4.340 0.000 0.000 0.223 135 Q C -0.863 175.045 176.000 -0.153 0.000 0.828 135 Q CA -0.255 55.373 55.803 -0.293 0.000 0.967 135 Q CB 0.483 29.048 28.738 -0.287 0.000 1.139 135 Q HN 0.163 nan 8.270 nan 0.000 0.497 136 F N 0.440 120.302 119.950 -0.147 0.000 2.415 136 F HA 0.430 4.957 4.527 -0.001 0.000 0.348 136 F C -0.182 175.476 175.800 -0.237 0.000 1.119 136 F CA -1.288 56.683 58.000 -0.048 0.000 1.069 136 F CB 0.507 39.498 39.000 -0.014 0.000 1.124 136 F HN -0.150 nan 8.300 nan 0.000 0.472 137 F N 1.825 121.980 119.950 0.342 0.000 2.546 137 F HA 0.553 5.080 4.527 0.000 0.000 0.320 137 F C -0.023 175.896 175.800 0.199 0.000 1.076 137 F CA -1.048 57.072 58.000 0.202 0.000 0.928 137 F CB 1.952 41.033 39.000 0.135 0.000 1.189 137 F HN 0.191 nan 8.300 nan 0.000 0.465 138 K N 1.869 122.439 120.400 0.282 0.000 2.164 138 K HA 0.550 4.870 4.320 0.000 0.000 0.258 138 K C -1.587 175.153 176.600 0.233 0.000 0.951 138 K CA -0.625 55.816 56.287 0.257 0.000 0.844 138 K CB 1.742 34.328 32.500 0.142 0.000 1.099 138 K HN 0.450 nan 8.250 nan 0.000 0.435 139 F N 0.882 120.867 119.950 0.058 0.000 2.402 139 F HA 0.235 4.762 4.527 0.000 0.000 0.355 139 F C 0.029 175.996 175.800 0.279 0.000 1.123 139 F CA -0.624 57.416 58.000 0.065 0.000 1.021 139 F CB 1.927 40.728 39.000 -0.331 0.000 1.160 139 F HN 0.303 nan 8.300 nan 0.000 0.451 140 S N 3.465 119.489 115.700 0.540 0.000 2.530 140 S HA 0.156 4.626 4.470 0.000 0.000 0.322 140 S C -0.415 174.461 174.600 0.459 0.000 1.085 140 S CA -0.912 57.579 58.200 0.485 0.000 1.096 140 S CB 0.773 64.238 63.200 0.443 0.000 0.988 140 S HN 0.587 nan 8.310 nan 0.000 0.466 141 N N 1.924 120.792 118.700 0.280 0.000 2.440 141 N HA -0.020 4.721 4.740 0.000 0.000 0.265 141 N C 0.873 176.379 175.510 -0.007 0.000 1.239 141 N CA -0.027 52.927 53.050 -0.159 0.000 0.909 141 N CB 0.532 38.907 38.487 -0.187 0.000 1.066 141 N HN 0.607 nan 8.380 nan 0.000 0.474 142 C N 3.927 123.119 119.300 -0.181 0.000 2.429 142 C HA -0.056 4.404 4.460 0.000 0.000 0.277 142 C C 2.682 177.722 174.990 0.083 0.000 1.262 142 C CA 0.142 59.081 59.018 -0.132 0.000 1.733 142 C CB -0.887 26.662 27.740 -0.319 0.000 2.010 142 C HN 0.776 nan 8.230 nan 0.000 0.483 143 I N -0.525 120.048 120.570 0.004 0.000 2.315 143 I HA -0.204 3.966 4.170 0.000 0.000 0.248 143 I C 2.500 178.687 176.117 0.117 0.000 1.117 143 I CA 1.600 62.913 61.300 0.020 0.000 1.404 143 I CB -0.492 37.439 38.000 -0.115 0.000 1.071 143 I HN 0.344 nan 8.210 nan 0.000 0.419 144 Y N 1.686 122.028 120.300 0.070 0.000 2.145 144 Y HA -0.309 4.241 4.550 0.000 0.000 0.286 144 Y C 2.567 178.529 175.900 0.104 0.000 1.145 144 Y CA 2.108 60.274 58.100 0.109 0.000 1.148 144 Y CB -0.222 38.213 38.460 -0.041 0.000 0.981 144 Y HN 0.163 nan 8.280 nan 0.000 0.507 145 E N -0.246 120.066 120.200 0.186 0.000 2.051 145 E HA -0.226 4.125 4.350 0.000 0.000 0.192 145 E C 2.225 178.868 176.600 0.072 0.000 0.991 145 E CA 1.227 57.712 56.400 0.141 0.000 0.799 145 E CB -0.317 29.565 29.700 0.303 0.000 0.748 145 E HN 0.552 nan 8.360 nan 0.000 0.449 146 A N 0.396 123.285 122.820 0.115 0.000 1.897 146 A HA -0.035 4.285 4.320 0.000 0.000 0.215 146 A C 2.034 179.631 177.584 0.022 0.000 1.181 146 A CA 0.979 53.075 52.037 0.099 0.000 0.620 146 A CB -0.207 18.891 19.000 0.164 0.000 0.821 146 A HN 0.299 nan 8.150 nan 0.000 0.443 147 L N -1.192 120.017 121.223 -0.024 0.000 2.609 147 L HA 0.143 4.483 4.340 0.000 0.000 0.230 147 L C 0.563 177.399 176.870 -0.058 0.000 1.087 147 L CA -0.281 54.516 54.840 -0.072 0.000 0.874 147 L CB -0.376 41.573 42.059 -0.183 0.000 1.114 147 L HN 0.261 nan 8.230 nan 0.000 0.488 148 N N 1.589 120.229 118.700 -0.100 0.000 2.454 148 N HA -0.063 4.677 4.740 0.000 0.000 0.260 148 N C 0.216 175.703 175.510 -0.037 0.000 1.218 148 N CA 0.638 53.643 53.050 -0.075 0.000 0.904 148 N CB -0.087 38.117 38.487 -0.471 0.000 1.065 148 N HN 0.146 nan 8.380 nan 0.000 0.462 149 N N -0.072 118.663 118.700 0.059 0.000 2.741 149 N HA -0.230 4.510 4.740 0.000 0.000 0.251 149 N C -1.048 174.484 175.510 0.037 0.000 1.112 149 N CA 0.469 53.555 53.050 0.060 0.000 0.750 149 N CB -0.362 38.150 38.487 0.041 0.000 1.119 149 N HN 0.461 nan 8.380 nan 0.000 0.561 150 R N 0.835 121.353 120.500 0.030 0.000 2.532 150 R HA 0.308 4.648 4.340 0.000 0.000 0.295 150 R C -0.093 176.226 176.300 0.032 0.000 0.968 150 R CA -0.774 55.337 56.100 0.019 0.000 0.916 150 R CB 0.697 30.998 30.300 0.003 0.000 1.124 150 R HN 0.101 nan 8.270 nan 0.000 0.463 151 N N 1.190 119.907 118.700 0.028 0.000 2.420 151 N HA 0.104 4.844 4.740 0.000 0.000 0.262 151 N C -1.075 174.465 175.510 0.049 0.000 1.144 151 N CA 0.063 53.133 53.050 0.035 0.000 0.952 151 N CB 0.338 38.834 38.487 0.015 0.000 1.081 151 N HN 0.401 nan 8.380 nan 0.000 0.480 152 C N 2.645 121.996 119.300 0.085 0.000 2.848 152 C HA 0.622 5.082 4.460 0.000 0.000 0.317 152 C C -0.274 174.835 174.990 0.198 0.000 1.260 152 C CA -1.031 58.042 59.018 0.093 0.000 1.656 152 C CB 1.756 29.514 27.740 0.030 0.000 2.174 152 C HN 0.713 nan 8.230 nan 0.000 0.479 153 K N 0.745 121.250 120.400 0.176 0.000 2.259 153 K HA 0.887 5.207 4.320 0.000 0.000 0.249 153 K C -1.929 174.838 176.600 0.279 0.000 0.942 153 K CA -0.536 55.942 56.287 0.319 0.000 0.816 153 K CB 1.219 33.799 32.500 0.133 0.000 1.155 153 K HN 0.416 nan 8.250 nan 0.000 0.428 154 L N 2.539 123.976 121.223 0.357 0.000 2.372 154 L HA 0.280 4.620 4.340 0.000 0.000 0.274 154 L C -0.676 176.364 176.870 0.284 0.000 0.988 154 L CA -0.234 54.707 54.840 0.168 0.000 0.833 154 L CB 1.949 43.894 42.059 -0.190 0.000 1.236 154 L HN 0.773 nan 8.230 nan 0.000 0.410 155 Q N 0.734 120.601 119.800 0.112 0.000 2.387 155 Q HA 0.610 4.951 4.340 0.000 0.000 0.273 155 Q C -0.501 175.442 176.000 -0.095 0.000 1.089 155 Q CA -0.790 54.875 55.803 -0.231 0.000 0.824 155 Q CB 2.132 30.246 28.738 -1.040 0.000 1.367 155 Q HN 0.410 nan 8.270 nan 0.000 0.443 156 T N 0.485 114.849 114.554 -0.316 0.000 2.907 156 T HA -0.032 4.318 4.350 0.000 0.000 0.298 156 T C 0.827 175.276 174.700 -0.417 0.000 1.017 156 T CA -0.005 61.708 62.100 -0.645 0.000 1.118 156 T CB 1.026 69.495 68.868 -0.666 0.000 0.948 156 T HN 0.790 nan 8.240 nan 0.000 0.531 157 Q N 3.210 122.761 119.800 -0.415 0.000 2.437 157 Q HA 0.062 4.402 4.340 0.000 0.000 0.210 157 Q C 1.812 177.676 176.000 -0.227 0.000 0.972 157 Q CA 1.323 56.970 55.803 -0.260 0.000 0.903 157 Q CB -0.551 28.055 28.738 -0.221 0.000 0.967 157 Q HN 0.862 nan 8.270 nan 0.000 0.486 158 L N -0.328 120.737 121.223 -0.264 0.000 2.131 158 L HA -0.057 4.283 4.340 0.000 0.000 0.210 158 L C 0.934 177.715 176.870 -0.150 0.000 1.092 158 L CA 0.863 55.586 54.840 -0.194 0.000 0.759 158 L CB -0.117 41.825 42.059 -0.196 0.000 0.903 158 L HN 0.247 nan 8.230 nan 0.000 0.435 159 N N -1.826 116.778 118.700 -0.160 0.000 2.516 159 N HA -0.007 4.733 4.740 0.000 0.000 0.268 159 N C 0.390 175.824 175.510 -0.127 0.000 1.096 159 N CA 0.440 53.420 53.050 -0.117 0.000 0.954 159 N CB 1.611 40.042 38.487 -0.094 0.000 1.676 159 N HN -0.118 nan 8.380 nan 0.000 0.490 160 S N 0.698 116.349 115.700 -0.082 0.000 2.507 160 S HA -0.073 4.397 4.470 0.000 0.000 0.235 160 S C 0.497 175.082 174.600 -0.025 0.000 0.988 160 S CA 0.901 59.059 58.200 -0.070 0.000 0.944 160 S CB 0.029 63.214 63.200 -0.025 0.000 0.762 160 S HN 0.580 nan 8.310 nan 0.000 0.526 161 D N 0.939 121.353 120.400 0.022 0.000 2.938 161 D HA 0.274 4.914 4.640 0.000 0.000 0.369 161 D C -0.819 175.605 176.300 0.205 0.000 1.301 161 D CA -0.373 53.757 54.000 0.216 0.000 0.805 161 D CB 0.204 41.146 40.800 0.237 0.000 1.161 161 D HN -0.011 nan 8.370 nan 0.000 0.474 162 R N 1.253 121.742 120.500 -0.019 0.000 2.483 162 R HA 0.399 4.739 4.340 0.000 0.000 0.303 162 R C -1.181 175.089 176.300 -0.051 0.000 0.987 162 R CA -0.518 55.619 56.100 0.062 0.000 0.881 162 R CB 0.509 30.795 30.300 -0.024 0.000 1.177 162 R HN 0.065 nan 8.270 nan 0.000 0.451 163 F N 1.279 121.418 119.950 0.315 0.000 2.522 163 F HA 0.381 4.908 4.527 0.000 0.000 0.324 163 F C 0.569 176.608 175.800 0.398 0.000 1.077 163 F CA -1.284 56.946 58.000 0.384 0.000 0.944 163 F CB 1.239 40.546 39.000 0.511 0.000 1.175 163 F HN 0.207 nan 8.300 nan 0.000 0.468 164 L N 2.685 124.221 121.223 0.522 0.000 2.654 164 L HA 0.200 4.540 4.340 0.000 0.000 0.271 164 L C -0.437 176.781 176.870 0.580 0.000 1.169 164 L CA 0.893 55.930 54.840 0.329 0.000 0.947 164 L CB -0.695 41.259 42.059 -0.176 0.000 1.232 164 L HN 0.527 nan 8.230 nan 0.000 0.486 165 S N 4.886 120.883 115.700 0.495 0.000 2.614 165 S HA 0.340 4.810 4.470 0.000 0.000 0.288 165 S C -0.720 174.077 174.600 0.330 0.000 1.137 165 S CA -0.939 57.521 58.200 0.433 0.000 0.992 165 S CB 1.539 64.987 63.200 0.414 0.000 1.026 165 S HN 0.561 nan 8.310 nan 0.000 0.486 166 K N 2.698 123.246 120.400 0.246 0.000 2.401 166 K HA 0.110 4.430 4.320 0.000 0.000 0.278 166 K C -0.027 176.592 176.600 0.032 0.000 1.018 166 K CA -0.333 56.035 56.287 0.135 0.000 0.981 166 K CB 0.318 32.832 32.500 0.022 0.000 0.933 166 K HN 0.518 nan 8.250 nan 0.000 0.477 167 N N 2.513 121.224 118.700 0.019 0.000 2.374 167 N HA -0.093 4.647 4.740 0.000 0.000 0.241 167 N C -0.212 175.240 175.510 -0.097 0.000 1.262 167 N CA -0.071 52.940 53.050 -0.065 0.000 0.880 167 N CB 0.244 38.711 38.487 -0.033 0.000 1.105 167 N HN 0.411 nan 8.380 nan 0.000 0.438 168 L N 2.647 123.773 121.223 -0.161 0.000 2.462 168 L HA 0.022 4.362 4.340 0.000 0.000 0.272 168 L C 0.374 177.194 176.870 -0.084 0.000 1.166 168 L CA 0.381 55.142 54.840 -0.132 0.000 0.880 168 L CB -0.897 41.059 42.059 -0.172 0.000 1.142 168 L HN 0.694 nan 8.230 nan 0.000 0.473 169 N N 1.728 120.390 118.700 -0.064 0.000 2.714 169 N HA -0.232 4.508 4.740 0.000 0.000 0.250 169 N C -0.493 175.006 175.510 -0.017 0.000 1.117 169 N CA 0.910 53.936 53.050 -0.040 0.000 0.719 169 N CB -0.912 37.552 38.487 -0.038 0.000 1.081 169 N HN 0.802 nan 8.380 nan 0.000 0.557 170 S N -1.256 114.439 115.700 -0.009 0.000 2.570 170 S HA 0.326 4.796 4.470 0.000 0.000 0.270 170 S C 0.009 174.635 174.600 0.043 0.000 1.149 170 S CA -0.750 57.464 58.200 0.023 0.000 0.837 170 S CB 1.805 65.020 63.200 0.025 0.000 1.124 170 S HN 0.077 nan 8.310 nan 0.000 0.465 171 Q N 1.357 121.206 119.800 0.081 0.000 2.424 171 Q HA 0.293 4.633 4.340 0.000 0.000 0.204 171 Q C 0.219 176.308 176.000 0.149 0.000 0.933 171 Q CA 0.403 56.276 55.803 0.117 0.000 0.929 171 Q CB -0.161 28.667 28.738 0.150 0.000 1.037 171 Q HN 0.708 nan 8.270 nan 0.000 0.511 172 I N 1.562 122.211 120.570 0.132 0.000 2.588 172 I HA 0.031 4.202 4.170 0.000 0.000 0.283 172 I C 0.241 176.430 176.117 0.121 0.000 1.119 172 I CA -0.015 61.370 61.300 0.141 0.000 1.419 172 I CB 0.539 38.608 38.000 0.116 0.000 1.394 172 I HN -0.091 nan 8.210 nan 0.000 0.562 173 I N 7.004 127.663 120.570 0.148 0.000 2.377 173 I HA 0.419 4.589 4.170 0.000 0.000 0.293 173 I C -0.080 176.107 176.117 0.116 0.000 0.987 173 I CA -0.530 60.868 61.300 0.164 0.000 1.185 173 I CB 1.517 39.626 38.000 0.180 0.000 1.341 173 I HN 0.360 nan 8.210 nan 0.000 0.455 174 V N 4.215 124.217 119.914 0.146 0.000 3.156 174 V HA 0.577 4.697 4.120 0.000 0.000 0.310 174 V C -0.611 175.636 176.094 0.255 0.000 1.234 174 V CA -1.121 61.258 62.300 0.131 0.000 1.065 174 V CB 1.950 33.818 31.823 0.075 0.000 1.088 174 V HN 0.482 nan 8.190 nan 0.000 0.451 175 L N 1.910 123.273 121.223 0.234 0.000 2.349 175 L HA 0.442 4.782 4.340 0.000 0.000 0.275 175 L C -0.546 176.544 176.870 0.366 0.000 1.115 175 L CA 0.069 55.074 54.840 0.274 0.000 0.820 175 L CB 0.997 43.142 42.059 0.143 0.000 1.135 175 L HN 0.711 nan 8.230 nan 0.000 0.445 176 W N 2.820 124.269 121.300 0.248 0.000 3.217 176 W HA 0.271 4.931 4.660 0.000 0.000 0.323 176 W C -0.755 175.986 176.519 0.370 0.000 1.216 176 W CA -0.731 56.763 57.345 0.248 0.000 1.194 176 W CB 1.957 31.570 29.460 0.255 0.000 1.397 176 W HN 0.520 nan 8.180 nan 0.000 0.537 177 Q N 2.438 122.415 119.800 0.296 0.000 2.369 177 Q HA -0.133 4.207 4.340 0.000 0.000 0.295 177 Q C 0.260 176.686 176.000 0.711 0.000 1.075 177 Q CA 0.683 56.760 55.803 0.457 0.000 0.941 177 Q CB 1.053 29.933 28.738 0.237 0.000 1.260 177 Q HN 0.374 nan 8.270 nan 0.000 0.417 178 W N 4.662 126.200 121.300 0.396 0.000 2.308 178 W HA 0.095 4.755 4.660 0.000 0.000 0.324 178 W C -0.658 176.027 176.519 0.277 0.000 1.387 178 W CA -0.229 57.172 57.345 0.092 0.000 1.250 178 W CB 0.188 29.479 29.460 -0.282 0.000 1.257 178 W HN 0.779 nan 8.180 nan 0.000 0.554 179 F N 3.016 122.574 119.950 -0.652 0.000 2.811 179 F HA 0.193 4.720 4.527 0.000 0.000 0.342 179 F C 0.168 175.479 175.800 -0.815 0.000 1.203 179 F CA -0.534 57.145 58.000 -0.535 0.000 1.173 179 F CB -0.547 38.319 39.000 -0.223 0.000 1.094 179 F HN 0.368 nan 8.300 nan 0.000 0.510 180 D N 1.580 120.846 120.400 -1.890 0.000 2.772 180 D HA -0.240 4.400 4.640 0.000 0.000 0.233 180 D C 0.022 175.693 176.300 -1.050 0.000 1.143 180 D CA 1.072 54.267 54.000 -1.343 0.000 0.700 180 D CB -0.904 39.632 40.800 -0.439 0.000 1.076 180 D HN 0.474 nan 8.370 nan 0.000 0.430 181 S N -1.218 113.615 115.700 -1.445 0.000 2.565 181 S HA 0.417 4.887 4.470 0.000 0.000 0.274 181 S C 1.676 175.840 174.600 -0.727 0.000 1.309 181 S CA 0.206 57.726 58.200 -1.133 0.000 1.043 181 S CB 1.253 63.427 63.200 -1.711 0.000 0.939 181 S HN 0.425 nan 8.310 nan 0.000 0.504 182 S N 4.640 120.041 115.700 -0.498 0.000 2.440 182 S HA -0.125 4.345 4.470 0.000 0.000 0.240 182 S C 1.455 175.778 174.600 -0.463 0.000 1.014 182 S CA 0.788 58.746 58.200 -0.403 0.000 0.980 182 S CB -0.378 62.641 63.200 -0.301 0.000 0.775 182 S HN 0.814 nan 8.310 nan 0.000 0.499 183 R N 0.754 120.977 120.500 -0.461 0.000 2.307 183 R HA 0.146 4.486 4.340 0.000 0.000 0.199 183 R C 1.378 177.442 176.300 -0.394 0.000 1.000 183 R CA 0.819 56.677 56.100 -0.402 0.000 1.023 183 R CB -0.121 30.026 30.300 -0.255 0.000 0.908 183 R HN 0.650 nan 8.270 nan 0.000 0.473 184 Q N -0.122 119.422 119.800 -0.426 0.000 2.139 184 Q HA 0.169 4.509 4.340 0.000 0.000 0.219 184 Q C -0.563 175.394 176.000 -0.071 0.000 0.805 184 Q CA 0.064 55.796 55.803 -0.120 0.000 1.024 184 Q CB 1.171 29.790 28.738 -0.200 0.000 1.163 184 Q HN 0.038 nan 8.270 nan 0.000 0.485 185 K N 0.414 120.537 120.400 -0.462 0.000 2.292 185 K HA 0.438 4.758 4.320 0.000 0.000 0.257 185 K C -1.552 174.705 176.600 -0.571 0.000 0.940 185 K CA -0.375 55.748 56.287 -0.273 0.000 0.811 185 K CB 1.391 33.784 32.500 -0.179 0.000 1.120 185 K HN -0.048 nan 8.250 nan 0.000 0.428 186 W N 4.034 125.317 121.300 -0.027 0.000 2.647 186 W HA 0.361 5.021 4.660 0.000 0.000 0.328 186 W C -0.593 175.898 176.519 -0.046 0.000 1.018 186 W CA -0.657 56.653 57.345 -0.057 0.000 1.245 186 W CB 0.982 30.393 29.460 -0.083 0.000 1.356 186 W HN 0.193 nan 8.180 nan 0.000 0.443 187 I N 5.256 125.907 120.570 0.135 0.000 2.379 187 I HA 0.189 4.359 4.170 0.000 0.000 0.290 187 I C 0.219 176.433 176.117 0.161 0.000 1.063 187 I CA -0.484 60.881 61.300 0.109 0.000 1.351 187 I CB 0.138 38.178 38.000 0.065 0.000 1.410 187 I HN 0.376 nan 8.210 nan 0.000 0.505 188 I N 7.124 127.770 120.570 0.127 0.000 2.325 188 I HA 0.227 4.397 4.170 0.000 0.000 0.291 188 I C 0.189 176.454 176.117 0.246 0.000 1.019 188 I CA -0.222 61.164 61.300 0.144 0.000 1.302 188 I CB 0.688 38.678 38.000 -0.017 0.000 1.401 188 I HN 0.539 nan 8.210 nan 0.000 0.485 189 E N 5.624 126.048 120.200 0.372 0.000 2.263 189 E HA 0.234 4.584 4.350 0.000 0.000 0.268 189 E C -1.423 175.437 176.600 0.433 0.000 0.884 189 E CA -0.841 55.780 56.400 0.368 0.000 0.766 189 E CB 2.566 32.430 29.700 0.272 0.000 1.196 189 E HN 0.390 nan 8.360 nan 0.000 0.416 190 Y N 3.229 123.665 120.300 0.226 0.000 2.377 190 Y HA 0.082 4.632 4.550 0.000 0.000 0.330 190 Y C -0.015 175.906 175.900 0.035 0.000 1.108 190 Y CA -0.035 58.018 58.100 -0.077 0.000 1.308 190 Y CB 0.606 39.078 38.460 0.020 0.000 1.216 190 Y HN 0.441 nan 8.280 nan 0.000 0.518 191 N N 5.544 123.970 118.700 -0.457 0.000 2.437 191 N HA 0.039 4.779 4.740 0.000 0.000 0.259 191 N C 0.367 175.553 175.510 -0.541 0.000 0.983 191 N CA -0.178 52.695 53.050 -0.294 0.000 0.937 191 N CB 0.982 39.425 38.487 -0.074 0.000 1.122 191 N HN 0.801 nan 8.380 nan 0.000 0.499 192 E N 2.067 122.137 120.200 -0.216 0.000 2.110 192 E HA -0.110 4.240 4.350 0.000 0.000 0.193 192 E C 1.193 177.704 176.600 -0.147 0.000 0.988 192 E CA 1.438 57.775 56.400 -0.105 0.000 0.804 192 E CB -0.151 29.578 29.700 0.047 0.000 0.745 192 E HN 0.653 nan 8.360 nan 0.000 0.458 193 T N 1.745 116.203 114.554 -0.161 0.000 2.746 193 T HA -0.086 4.264 4.350 0.000 0.000 0.267 193 T C 1.655 176.213 174.700 -0.236 0.000 1.039 193 T CA 1.065 63.066 62.100 -0.166 0.000 1.142 193 T CB 0.058 68.829 68.868 -0.162 0.000 0.866 193 T HN -0.009 nan 8.240 nan 0.000 0.444 194 K N 0.937 121.124 120.400 -0.356 0.000 2.379 194 K HA 0.282 4.602 4.320 0.000 0.000 0.194 194 K C 0.901 177.316 176.600 -0.310 0.000 1.031 194 K CA 0.078 56.127 56.287 -0.397 0.000 1.037 194 K CB 0.115 32.204 32.500 -0.684 0.000 0.824 194 K HN 0.229 nan 8.250 nan 0.000 0.516 195 S N 0.302 115.773 115.700 -0.381 0.000 3.614 195 S HA -0.190 4.280 4.470 0.000 0.000 0.360 195 S C 0.031 174.421 174.600 -0.351 0.000 1.023 195 S CA 0.717 58.705 58.200 -0.354 0.000 1.114 195 S CB -1.360 61.817 63.200 -0.039 0.000 0.907 195 S HN 0.643 nan 8.310 nan 0.000 0.470 196 A N -0.461 122.011 122.820 -0.580 0.000 2.557 196 A HA 0.813 5.133 4.320 0.000 0.000 0.292 196 A C -1.397 176.039 177.584 -0.247 0.000 1.139 196 A CA -0.841 51.068 52.037 -0.214 0.000 0.665 196 A CB 0.860 19.892 19.000 0.054 0.000 1.285 196 A HN 0.254 nan 8.150 nan 0.000 0.433 197 Y N 0.351 120.794 120.300 0.238 0.000 2.420 197 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 197 Y C 1.214 177.286 175.900 0.287 0.000 1.094 197 Y CA 0.280 58.539 58.100 0.264 0.000 1.126 197 Y CB 2.063 40.678 38.460 0.257 0.000 1.217 197 Y HN 0.773 nan 8.280 nan 0.000 0.462 198 T N 0.187 114.962 114.554 0.369 0.000 2.945 198 T HA 0.784 5.134 4.350 0.000 0.000 0.286 198 T C -1.098 173.806 174.700 0.340 0.000 1.025 198 T CA -0.862 61.407 62.100 0.282 0.000 1.039 198 T CB 1.200 70.109 68.868 0.068 0.000 1.068 198 T HN 0.350 nan 8.240 nan 0.000 0.497 199 L N 1.447 122.870 121.223 0.332 0.000 2.404 199 L HA 0.533 4.873 4.340 0.000 0.000 0.272 199 L C -0.073 177.052 176.870 0.424 0.000 0.980 199 L CA -0.493 54.506 54.840 0.266 0.000 0.836 199 L CB 1.916 43.942 42.059 -0.054 0.000 1.238 199 L HN 0.710 nan 8.230 nan 0.000 0.408 200 K N 2.562 123.146 120.400 0.305 0.000 2.265 200 K HA 0.395 4.715 4.320 0.000 0.000 0.267 200 K C -0.658 175.874 176.600 -0.113 0.000 0.994 200 K CA -0.543 55.724 56.287 -0.033 0.000 0.860 200 K CB 1.261 33.621 32.500 -0.233 0.000 1.099 200 K HN 0.709 nan 8.250 nan 0.000 0.448 201 C N 4.616 123.721 119.300 -0.325 0.000 2.651 201 C HA 0.030 4.490 4.460 0.000 0.000 0.410 201 C C 1.843 176.515 174.990 -0.530 0.000 1.372 201 C CA -0.007 58.511 59.018 -0.833 0.000 1.707 201 C CB -0.105 27.121 27.740 -0.857 0.000 2.501 201 C HN 1.090 nan 8.230 nan 0.000 0.598 202 Q N 2.494 121.980 119.800 -0.523 0.000 2.135 202 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 202 Q C 2.091 177.913 176.000 -0.296 0.000 0.981 202 Q CA 1.972 57.572 55.803 -0.338 0.000 0.856 202 Q CB -0.161 28.397 28.738 -0.300 0.000 0.902 202 Q HN 0.929 nan 8.270 nan 0.000 0.425 203 E N 0.776 120.772 120.200 -0.341 0.000 2.085 203 E HA -0.196 4.154 4.350 0.000 0.000 0.194 203 E C 0.853 177.332 176.600 -0.202 0.000 0.994 203 E CA 1.686 57.931 56.400 -0.258 0.000 0.801 203 E CB 0.047 29.589 29.700 -0.263 0.000 0.743 203 E HN 0.669 nan 8.360 nan 0.000 0.453 204 N N -1.034 117.538 118.700 -0.214 0.000 2.143 204 N HA -0.007 4.733 4.740 0.000 0.000 0.222 204 N C -0.265 175.142 175.510 -0.171 0.000 1.264 204 N CA 0.025 52.979 53.050 -0.159 0.000 0.897 204 N CB -0.094 38.320 38.487 -0.121 0.000 1.092 204 N HN -0.097 nan 8.380 nan 0.000 0.516 205 N N 0.290 118.851 118.700 -0.231 0.000 2.714 205 N HA -0.188 4.552 4.740 0.000 0.000 0.250 205 N C -0.867 174.404 175.510 -0.398 0.000 1.117 205 N CA 0.742 53.624 53.050 -0.279 0.000 0.719 205 N CB -0.958 37.428 38.487 -0.168 0.000 1.081 205 N HN 0.603 nan 8.380 nan 0.000 0.557 206 R N -0.822 119.462 120.500 -0.359 0.000 2.873 206 R HA 0.573 4.913 4.340 0.000 0.000 0.264 206 R C -0.543 175.583 176.300 -0.289 0.000 1.026 206 R CA -0.563 55.369 56.100 -0.280 0.000 1.002 206 R CB 0.950 31.227 30.300 -0.038 0.000 1.174 206 R HN 0.029 nan 8.270 nan 0.000 0.488 207 Y N 0.448 120.849 120.300 0.168 0.000 2.409 207 Y HA 0.294 4.844 4.550 0.000 0.000 0.339 207 Y C -0.052 176.027 175.900 0.298 0.000 1.033 207 Y CA -1.160 57.076 58.100 0.227 0.000 1.094 207 Y CB 1.140 39.687 38.460 0.145 0.000 1.210 207 Y HN 0.327 nan 8.280 nan 0.000 0.456 208 L N 3.335 124.822 121.223 0.439 0.000 2.615 208 L HA 0.177 4.518 4.340 0.000 0.000 0.271 208 L C -0.455 176.711 176.870 0.494 0.000 1.183 208 L CA 1.122 56.123 54.840 0.269 0.000 0.933 208 L CB -0.575 41.354 42.059 -0.217 0.000 1.199 208 L HN 0.702 nan 8.230 nan 0.000 0.487 209 T N 4.611 119.440 114.554 0.458 0.000 2.952 209 T HA 0.169 4.519 4.350 0.000 0.000 0.305 209 T C -1.339 173.618 174.700 0.429 0.000 1.064 209 T CA -0.390 61.963 62.100 0.422 0.000 1.008 209 T CB 0.726 69.768 68.868 0.290 0.000 1.078 209 T HN 0.567 nan 8.240 nan 0.000 0.459 210 W N 5.908 127.297 121.300 0.149 0.000 2.446 210 W HA 0.400 5.060 4.660 -0.000 0.000 0.316 210 W C -1.220 175.296 176.519 -0.006 0.000 1.376 210 W CA -1.570 55.828 57.345 0.088 0.000 1.300 210 W CB -0.164 29.283 29.460 -0.021 0.000 1.351 210 W HN 0.364 nan 8.180 nan 0.000 0.530 211 I N 6.981 127.705 120.570 0.256 0.000 2.291 211 I HA 0.094 4.264 4.170 0.000 0.000 0.290 211 I C 0.362 176.405 176.117 -0.123 0.000 1.050 211 I CA -0.668 60.617 61.300 -0.026 0.000 1.245 211 I CB 0.551 38.580 38.000 0.047 0.000 1.405 211 I HN 0.301 nan 8.210 nan 0.000 0.478 212 Q N 6.483 126.039 119.800 -0.408 0.000 2.369 212 Q HA 0.215 4.555 4.340 0.000 0.000 0.247 212 Q C -0.348 175.527 176.000 -0.209 0.000 1.083 212 Q CA -0.073 55.453 55.803 -0.460 0.000 0.905 212 Q CB 0.595 28.910 28.738 -0.705 0.000 1.305 212 Q HN 0.749 nan 8.270 nan 0.000 0.465 213 N N -1.382 117.256 118.700 -0.104 0.000 3.449 213 N HA 0.049 4.789 4.740 0.000 0.000 0.312 213 N C 0.304 175.780 175.510 -0.058 0.000 1.582 213 N CA -0.287 52.712 53.050 -0.085 0.000 0.850 213 N CB -0.056 38.373 38.487 -0.096 0.000 1.822 213 N HN 0.141 nan 8.380 nan 0.000 0.577 214 S N -0.941 114.715 115.700 -0.073 0.000 2.442 214 S HA -0.118 4.352 4.470 0.000 0.000 0.236 214 S C 0.735 175.272 174.600 -0.104 0.000 1.007 214 S CA 1.346 59.513 58.200 -0.056 0.000 0.965 214 S CB -1.004 62.167 63.200 -0.047 0.000 0.773 214 S HN 0.591 nan 8.310 nan 0.000 0.504 215 N N 1.608 120.153 118.700 -0.258 0.000 2.376 215 N HA 0.108 4.848 4.740 0.000 0.000 0.177 215 N C -0.242 175.054 175.510 -0.357 0.000 1.024 215 N CA 0.407 53.125 53.050 -0.553 0.000 0.893 215 N CB -0.147 37.534 38.487 -1.344 0.000 0.980 215 N HN 0.254 nan 8.380 nan 0.000 0.439 216 N N 0.345 118.990 118.700 -0.092 0.000 2.710 216 N HA -0.197 4.543 4.740 0.000 0.000 0.249 216 N C -1.208 174.484 175.510 0.303 0.000 1.059 216 N CA 0.870 54.072 53.050 0.254 0.000 0.720 216 N CB -1.265 37.420 38.487 0.330 0.000 0.983 216 N HN 0.313 nan 8.380 nan 0.000 0.544 217 Y N -0.121 120.301 120.300 0.203 0.000 2.379 217 Y HA 0.215 4.765 4.550 0.000 0.000 0.337 217 Y C 1.392 177.453 175.900 0.268 0.000 1.238 217 Y CA -1.062 57.153 58.100 0.191 0.000 1.405 217 Y CB 0.380 38.921 38.460 0.134 0.000 1.310 217 Y HN -0.023 nan 8.280 nan 0.000 0.569 218 V N -0.167 119.996 119.914 0.417 0.000 2.509 218 V HA 0.594 4.714 4.120 0.000 0.000 0.284 218 V C -0.354 175.917 176.094 0.296 0.000 1.047 218 V CA -0.963 61.541 62.300 0.341 0.000 0.952 218 V CB 1.187 33.146 31.823 0.226 0.000 0.988 218 V HN 0.784 nan 8.190 nan 0.000 0.469 219 E N 1.794 122.169 120.200 0.291 0.000 2.369 219 E HA 0.497 4.847 4.350 0.000 0.000 0.270 219 E C -0.598 176.183 176.600 0.302 0.000 0.909 219 E CA -0.855 55.708 56.400 0.272 0.000 0.775 219 E CB 2.236 32.091 29.700 0.257 0.000 1.270 219 E HN 0.934 nan 8.360 nan 0.000 0.445 220 T N -0.701 114.028 114.554 0.292 0.000 2.901 220 T HA 0.279 4.629 4.350 0.000 0.000 0.301 220 T C -0.687 174.218 174.700 0.342 0.000 1.012 220 T CA -0.201 62.079 62.100 0.299 0.000 1.135 220 T CB 0.331 69.315 68.868 0.194 0.000 0.936 220 T HN 0.441 nan 8.240 nan 0.000 0.539 221 Y N 2.131 122.550 120.300 0.197 0.000 2.534 221 Y HA 0.287 4.837 4.550 0.000 0.000 0.345 221 Y C -0.137 175.893 175.900 0.218 0.000 1.031 221 Y CA -1.233 56.972 58.100 0.175 0.000 1.022 221 Y CB 1.721 40.281 38.460 0.166 0.000 1.292 221 Y HN 0.894 nan 8.280 nan 0.000 0.459 222 Q N 2.186 121.723 119.800 -0.438 0.000 2.394 222 Q HA 0.012 4.352 4.340 0.000 0.000 0.303 222 Q C 0.184 176.143 176.000 -0.069 0.000 1.117 222 Q CA 0.352 55.987 55.803 -0.279 0.000 0.966 222 Q CB 0.239 28.695 28.738 -0.470 0.000 1.275 222 Q HN 0.667 nan 8.270 nan 0.000 0.429 223 S N 0.448 116.199 115.700 0.086 0.000 2.563 223 S HA 0.096 4.567 4.470 0.000 0.000 0.294 223 S C -0.321 174.263 174.600 -0.025 0.000 1.279 223 S CA 0.634 58.811 58.200 -0.038 0.000 1.069 223 S CB 0.079 63.274 63.200 -0.008 0.000 0.828 223 S HN 0.645 nan 8.310 nan 0.000 0.497 224 T N 2.508 117.064 114.554 0.003 0.000 2.868 224 T HA 0.360 4.710 4.350 0.000 0.000 0.306 224 T C -0.404 174.399 174.700 0.172 0.000 1.224 224 T CA -0.748 61.417 62.100 0.108 0.000 1.012 224 T CB 1.279 70.290 68.868 0.238 0.000 1.221 224 T HN 0.563 nan 8.240 nan 0.000 0.499 225 D N 1.295 121.785 120.400 0.151 0.000 2.350 225 D HA 0.177 4.817 4.640 0.000 0.000 0.213 225 D C 0.506 176.891 176.300 0.140 0.000 1.031 225 D CA 0.321 54.403 54.000 0.136 0.000 0.861 225 D CB 0.272 41.089 40.800 0.028 0.000 0.926 225 D HN 0.374 nan 8.370 nan 0.000 0.520 226 S N 0.661 116.458 115.700 0.162 0.000 2.549 226 S HA 0.087 4.557 4.470 0.000 0.000 0.286 226 S C 1.824 176.536 174.600 0.186 0.000 1.314 226 S CA -0.335 57.929 58.200 0.107 0.000 1.062 226 S CB 1.063 64.300 63.200 0.062 0.000 0.865 226 S HN 0.158 nan 8.310 nan 0.000 0.498 227 L N 2.951 124.227 121.223 0.088 0.000 2.261 227 L HA -0.157 4.183 4.340 0.000 0.000 0.216 227 L C 2.111 179.035 176.870 0.090 0.000 1.114 227 L CA 0.936 55.843 54.840 0.110 0.000 0.777 227 L CB -0.820 41.243 42.059 0.005 0.000 0.910 227 L HN 0.776 nan 8.230 nan 0.000 0.440 228 I N -2.574 118.005 120.570 0.015 0.000 2.657 228 I HA -0.279 3.891 4.170 0.000 0.000 0.261 228 I C 2.230 178.293 176.117 -0.088 0.000 1.212 228 I CA 1.339 62.617 61.300 -0.037 0.000 1.453 228 I CB -0.432 37.504 38.000 -0.106 0.000 1.092 228 I HN 0.307 nan 8.210 nan 0.000 0.452 229 Q N -0.167 119.585 119.800 -0.081 0.000 2.319 229 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 229 Q C -0.610 175.086 176.000 -0.507 0.000 0.896 229 Q CA -0.099 55.575 55.803 -0.216 0.000 0.942 229 Q CB 0.344 28.898 28.738 -0.308 0.000 1.083 229 Q HN 0.601 nan 8.270 nan 0.000 0.510 230 Y N -1.024 119.124 120.300 -0.254 0.000 2.409 230 Y HA 0.426 4.976 4.550 0.000 0.000 0.339 230 Y C -1.139 174.527 175.900 -0.391 0.000 1.033 230 Y CA -0.929 57.071 58.100 -0.168 0.000 1.094 230 Y CB 1.055 39.454 38.460 -0.101 0.000 1.210 230 Y HN 0.011 nan 8.280 nan 0.000 0.456 231 W N 2.274 123.713 121.300 0.231 0.000 2.781 231 W HA 0.333 4.993 4.660 0.000 0.000 0.333 231 W C -0.455 176.227 176.519 0.272 0.000 1.047 231 W CA -0.857 56.603 57.345 0.192 0.000 1.236 231 W CB 1.247 30.761 29.460 0.089 0.000 1.394 231 W HN 0.424 nan 8.180 nan 0.000 0.466 232 N N 4.318 123.287 118.700 0.449 0.000 2.402 232 N HA 0.259 4.999 4.740 0.000 0.000 0.252 232 N C -0.754 175.028 175.510 0.454 0.000 1.118 232 N CA -0.124 53.181 53.050 0.426 0.000 0.945 232 N CB 0.458 39.123 38.487 0.296 0.000 1.147 232 N HN 0.469 nan 8.380 nan 0.000 0.495 233 I N 2.880 123.684 120.570 0.390 0.000 2.312 233 I HA 0.189 4.359 4.170 0.000 0.000 0.291 233 I C 0.135 176.359 176.117 0.178 0.000 1.031 233 I CA -0.498 60.909 61.300 0.178 0.000 1.293 233 I CB 0.796 38.710 38.000 -0.144 0.000 1.403 233 I HN 0.544 nan 8.210 nan 0.000 0.484 234 N N 4.714 123.542 118.700 0.213 0.000 2.455 234 N HA 0.393 5.133 4.740 0.000 0.000 0.278 234 N C -1.047 174.497 175.510 0.057 0.000 1.291 234 N CA -0.602 52.505 53.050 0.096 0.000 0.780 234 N CB 1.548 40.169 38.487 0.223 0.000 1.520 234 N HN 0.133 nan 8.380 nan 0.000 0.486 235 Y N 0.481 120.807 120.300 0.043 0.000 2.357 235 Y HA 0.243 4.793 4.550 0.000 0.000 0.340 235 Y C 1.060 176.967 175.900 0.012 0.000 1.260 235 Y CA -0.239 57.796 58.100 -0.109 0.000 1.425 235 Y CB 0.377 38.727 38.460 -0.184 0.000 1.326 235 Y HN 0.204 nan 8.280 nan 0.000 0.580 236 L N 1.507 122.831 121.223 0.168 0.000 2.499 236 L HA -0.108 4.232 4.340 0.000 0.000 0.281 236 L C 1.506 178.456 176.870 0.134 0.000 1.234 236 L CA 0.191 55.120 54.840 0.148 0.000 0.839 236 L CB 0.244 42.351 42.059 0.081 0.000 1.104 236 L HN 0.757 nan 8.230 nan 0.000 0.500 237 D N 1.766 122.258 120.400 0.152 0.000 2.248 237 D HA -0.287 4.353 4.640 0.000 0.000 0.189 237 D C 1.126 177.463 176.300 0.062 0.000 1.011 237 D CA 2.140 56.211 54.000 0.118 0.000 0.868 237 D CB 0.085 40.967 40.800 0.136 0.000 0.931 237 D HN 0.616 nan 8.370 nan 0.000 0.449 238 N N -0.287 118.430 118.700 0.029 0.000 2.451 238 N HA 0.156 4.896 4.740 0.000 0.000 0.271 238 N C -1.958 173.510 175.510 -0.069 0.000 1.410 238 N CA -0.294 52.743 53.050 -0.021 0.000 0.884 238 N CB 0.518 38.997 38.487 -0.014 0.000 1.332 238 N HN 0.028 nan 8.380 nan 0.000 0.498 239 D N -0.489 119.860 120.400 -0.085 0.000 2.591 239 D HA 0.284 4.924 4.640 0.000 0.000 0.222 239 D C -0.443 175.713 176.300 -0.240 0.000 1.360 239 D CA -0.337 53.576 54.000 -0.145 0.000 0.967 239 D CB 1.367 42.111 40.800 -0.094 0.000 1.456 239 D HN 0.080 nan 8.370 nan 0.000 0.588 240 A N 2.262 124.821 122.820 -0.434 0.000 2.302 240 A HA 0.103 4.423 4.320 0.000 0.000 0.219 240 A C 1.467 178.655 177.584 -0.661 0.000 1.243 240 A CA 0.665 52.154 52.037 -0.913 0.000 0.856 240 A CB -0.169 18.148 19.000 -1.137 0.000 0.893 240 A HN 0.402 nan 8.150 nan 0.000 0.491 241 S N -0.296 115.199 115.700 -0.342 0.000 2.556 241 S HA 0.200 4.670 4.470 0.000 0.000 0.216 241 S C 0.533 175.051 174.600 -0.136 0.000 0.970 241 S CA 0.032 58.111 58.200 -0.202 0.000 0.912 241 S CB -0.214 62.907 63.200 -0.131 0.000 0.790 241 S HN 0.658 nan 8.310 nan 0.000 0.504 242 K N -0.870 119.420 120.400 -0.183 0.000 2.533 242 K HA 0.585 4.905 4.320 0.000 0.000 0.284 242 K C -1.979 174.548 176.600 -0.122 0.000 1.025 242 K CA -1.036 55.212 56.287 -0.065 0.000 0.900 242 K CB 0.805 33.318 32.500 0.022 0.000 1.519 242 K HN 0.103 nan 8.250 nan 0.000 0.432 243 Y N 0.083 120.477 120.300 0.156 0.000 2.545 243 Y HA 0.511 5.061 4.550 0.000 0.000 0.348 243 Y C -0.359 175.631 175.900 0.150 0.000 1.002 243 Y CA -1.244 56.943 58.100 0.144 0.000 1.039 243 Y CB 1.803 40.310 38.460 0.078 0.000 1.271 243 Y HN 0.317 nan 8.280 nan 0.000 0.467 244 I N 3.520 124.242 120.570 0.254 0.000 2.474 244 I HA 0.340 4.510 4.170 0.000 0.000 0.294 244 I C -1.058 175.038 176.117 -0.035 0.000 1.005 244 I CA -0.956 60.384 61.300 0.066 0.000 1.113 244 I CB 1.585 39.501 38.000 -0.140 0.000 1.289 244 I HN 0.430 nan 8.210 nan 0.000 0.436 245 L N 6.932 128.096 121.223 -0.097 0.000 2.318 245 L HA 0.368 4.708 4.340 0.000 0.000 0.277 245 L C -0.724 176.217 176.870 0.118 0.000 1.008 245 L CA -0.270 54.573 54.840 0.006 0.000 0.846 245 L CB 0.581 42.515 42.059 -0.209 0.000 1.220 245 L HN 0.278 nan 8.230 nan 0.000 0.423 246 Y N 1.870 122.342 120.300 0.287 0.000 2.316 246 Y HA 0.253 4.803 4.550 0.000 0.000 0.331 246 Y C 0.921 176.903 175.900 0.137 0.000 1.083 246 Y CA -0.256 57.954 58.100 0.184 0.000 1.206 246 Y CB 0.705 39.216 38.460 0.084 0.000 1.195 246 Y HN 0.513 nan 8.280 nan 0.000 0.497 247 N N 2.894 121.622 118.700 0.047 0.000 2.488 247 N HA 0.030 4.770 4.740 0.000 0.000 0.274 247 N C 0.402 175.848 175.510 -0.105 0.000 1.111 247 N CA -0.154 52.671 53.050 -0.376 0.000 0.974 247 N CB 1.080 39.196 38.487 -0.619 0.000 1.089 247 N HN 0.694 nan 8.380 nan 0.000 0.465 248 L N 3.360 124.506 121.223 -0.128 0.000 2.275 248 L HA -0.101 4.239 4.340 0.000 0.000 0.215 248 L C 2.429 179.312 176.870 0.022 0.000 1.119 248 L CA 1.176 56.007 54.840 -0.014 0.000 0.790 248 L CB -0.585 41.472 42.059 -0.004 0.000 0.919 248 L HN 0.666 nan 8.230 nan 0.000 0.443 249 Q N -0.092 119.744 119.800 0.059 0.000 2.170 249 Q HA -0.142 4.198 4.340 0.000 0.000 0.203 249 Q C 0.018 176.126 176.000 0.180 0.000 0.976 249 Q CA 1.483 57.349 55.803 0.106 0.000 0.858 249 Q CB 0.088 28.883 28.738 0.093 0.000 0.907 249 Q HN 0.338 nan 8.270 nan 0.000 0.433 250 D N -1.683 118.875 120.400 0.263 0.000 2.318 250 D HA 0.072 4.712 4.640 0.000 0.000 0.233 250 D C -0.234 176.144 176.300 0.130 0.000 1.348 250 D CA 0.397 54.523 54.000 0.210 0.000 0.983 250 D CB 0.664 41.665 40.800 0.335 0.000 1.416 250 D HN 0.149 nan 8.370 nan 0.000 0.558 251 T N 0.266 114.875 114.554 0.091 0.000 3.163 251 T HA -0.014 4.336 4.350 0.000 0.000 0.260 251 T C 1.101 175.879 174.700 0.130 0.000 1.156 251 T CA 0.507 62.663 62.100 0.094 0.000 1.072 251 T CB -0.384 68.483 68.868 -0.002 0.000 0.937 251 T HN 0.290 nan 8.240 nan 0.000 0.528 252 N N 0.470 119.239 118.700 0.114 0.000 2.515 252 N HA 0.099 4.839 4.740 0.000 0.000 0.185 252 N C 0.407 176.015 175.510 0.165 0.000 1.109 252 N CA 0.183 53.317 53.050 0.141 0.000 0.903 252 N CB 0.178 38.732 38.487 0.111 0.000 0.969 252 N HN 0.375 nan 8.380 nan 0.000 0.450 253 R N 0.545 121.107 120.500 0.102 0.000 2.637 253 R HA 0.554 4.894 4.340 0.000 0.000 0.291 253 R C -0.915 175.363 176.300 -0.037 0.000 0.963 253 R CA -0.819 55.260 56.100 -0.034 0.000 0.901 253 R CB 2.211 32.361 30.300 -0.250 0.000 1.160 253 R HN -0.136 nan 8.270 nan 0.000 0.457 254 V N -0.263 119.615 119.914 -0.060 0.000 3.130 254 V HA 0.494 4.614 4.120 0.000 0.000 0.310 254 V C -0.697 175.423 176.094 0.044 0.000 1.158 254 V CA -1.343 60.958 62.300 0.001 0.000 1.029 254 V CB 1.794 33.579 31.823 -0.063 0.000 1.057 254 V HN 0.581 nan 8.190 nan 0.000 0.436 255 L N 3.012 124.308 121.223 0.121 0.000 2.559 255 L HA 0.453 4.793 4.340 0.000 0.000 0.274 255 L C -0.157 176.895 176.870 0.303 0.000 1.205 255 L CA 1.342 56.214 54.840 0.054 0.000 0.907 255 L CB -0.294 41.516 42.059 -0.416 0.000 1.153 255 L HN 1.043 nan 8.230 nan 0.000 0.490 256 D N 3.904 124.475 120.400 0.286 0.000 2.990 256 D HA 0.194 4.834 4.640 0.000 0.000 0.227 256 D C -1.397 175.059 176.300 0.260 0.000 1.249 256 D CA -0.415 53.715 54.000 0.218 0.000 0.891 256 D CB 2.132 42.980 40.800 0.081 0.000 1.647 256 D HN 0.218 nan 8.370 nan 0.000 0.530 257 V N 5.090 125.099 119.914 0.159 0.000 2.408 257 V HA 0.049 4.169 4.120 0.000 0.000 0.267 257 V C 0.203 176.388 176.094 0.152 0.000 1.047 257 V CA -0.603 61.784 62.300 0.145 0.000 0.937 257 V CB 0.230 32.039 31.823 -0.022 0.000 0.999 257 V HN 0.516 nan 8.190 nan 0.000 0.472 258 Y N 6.673 127.046 120.300 0.121 0.000 2.846 258 Y HA -0.141 4.409 4.550 0.000 0.000 0.352 258 Y C 1.308 177.253 175.900 0.075 0.000 1.298 258 Y CA 1.017 59.191 58.100 0.124 0.000 1.634 258 Y CB -0.465 38.105 38.460 0.183 0.000 1.214 258 Y HN 0.928 nan 8.280 nan 0.000 0.529 259 N N 3.546 122.018 118.700 -0.380 0.000 2.701 259 N HA -0.317 4.423 4.740 0.000 0.000 0.250 259 N C 0.205 175.647 175.510 -0.115 0.000 1.046 259 N CA 1.515 54.388 53.050 -0.296 0.000 0.733 259 N CB -1.161 37.072 38.487 -0.425 0.000 0.973 259 N HN 0.745 nan 8.380 nan 0.000 0.541 260 S N -2.940 112.720 115.700 -0.067 0.000 3.445 260 S HA -0.271 4.199 4.470 0.000 0.000 0.319 260 S C -0.008 174.570 174.600 -0.038 0.000 1.209 260 S CA 1.071 59.232 58.200 -0.065 0.000 0.934 260 S CB -0.771 62.377 63.200 -0.088 0.000 0.999 260 S HN 0.606 nan 8.310 nan 0.000 0.582 261 Q N 0.145 119.955 119.800 0.017 0.000 2.352 261 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 261 Q C 1.558 177.560 176.000 0.003 0.000 0.976 261 Q CA 0.367 56.191 55.803 0.035 0.000 0.881 261 Q CB 0.472 29.281 28.738 0.118 0.000 1.235 261 Q HN 0.767 nan 8.270 nan 0.000 0.419 262 I N -1.937 118.617 120.570 -0.026 0.000 4.227 262 I HA 0.361 4.531 4.170 0.000 0.000 0.334 262 I C 0.631 176.701 176.117 -0.078 0.000 1.341 262 I CA -0.451 60.816 61.300 -0.054 0.000 1.123 262 I CB 0.518 38.477 38.000 -0.069 0.000 1.097 262 I HN 0.317 nan 8.210 nan 0.000 0.399 263 A N 2.324 125.096 122.820 -0.081 0.000 2.520 263 A HA 0.145 4.465 4.320 0.000 0.000 0.235 263 A C 0.095 177.541 177.584 -0.231 0.000 1.065 263 A CA -0.019 51.931 52.037 -0.145 0.000 0.764 263 A CB -0.188 18.743 19.000 -0.114 0.000 1.002 263 A HN 0.506 nan 8.150 nan 0.000 0.502 264 N N 0.537 118.969 118.700 -0.447 0.000 2.292 264 N HA 0.217 4.957 4.740 0.000 0.000 0.258 264 N C 1.247 176.444 175.510 -0.521 0.000 1.261 264 N CA 1.796 54.325 53.050 -0.868 0.000 0.845 264 N CB 0.548 37.927 38.487 -1.848 0.000 1.064 264 N HN 1.320 nan 8.380 nan 0.000 0.471 265 G N 1.011 109.730 108.800 -0.135 0.000 2.194 265 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 265 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 265 G C 0.222 175.060 174.900 -0.103 0.000 0.987 265 G CA 0.253 45.399 45.100 0.078 0.000 0.635 265 G HN 0.632 nan 8.290 nan 0.000 0.520 266 T N 3.039 117.555 114.554 -0.064 0.000 2.908 266 T HA 0.270 4.620 4.350 0.000 0.000 0.301 266 T C 0.495 175.172 174.700 -0.039 0.000 1.019 266 T CA 0.092 62.179 62.100 -0.022 0.000 1.152 266 T CB 0.271 69.170 68.868 0.052 0.000 0.966 266 T HN 0.300 nan 8.240 nan 0.000 0.540 267 H N 1.903 120.972 119.070 -0.001 0.000 2.848 267 H HA 0.192 4.748 4.556 0.000 0.000 0.341 267 H C 0.073 175.479 175.328 0.129 0.000 1.060 267 H CA -0.056 55.965 56.048 -0.046 0.000 1.444 267 H CB 0.619 30.250 29.762 -0.219 0.000 1.446 267 H HN 0.244 nan 8.280 nan 0.000 0.583 268 V N 6.078 126.144 119.914 0.254 0.000 2.472 268 V HA 0.317 4.437 4.120 0.000 0.000 0.290 268 V C 0.838 177.110 176.094 0.297 0.000 1.037 268 V CA -0.398 62.067 62.300 0.275 0.000 0.908 268 V CB 1.233 33.182 31.823 0.210 0.000 0.985 268 V HN 0.613 nan 8.190 nan 0.000 0.454 269 I N 1.764 122.503 120.570 0.282 0.000 3.466 269 I HA 0.824 4.994 4.170 0.000 0.000 0.311 269 I C -1.272 174.903 176.117 0.097 0.000 1.155 269 I CA -1.129 60.327 61.300 0.260 0.000 0.959 269 I CB 2.506 40.696 38.000 0.317 0.000 1.332 269 I HN 0.241 nan 8.210 nan 0.000 0.483 270 V N 1.982 121.847 119.914 -0.082 0.000 2.409 270 V HA 0.571 4.691 4.120 0.000 0.000 0.291 270 V C -1.073 174.834 176.094 -0.312 0.000 1.020 270 V CA 0.021 62.093 62.300 -0.380 0.000 0.848 270 V CB 1.185 32.280 31.823 -1.214 0.000 0.990 270 V HN 0.790 nan 8.190 nan 0.000 0.430 271 D N 1.865 122.151 120.400 -0.190 0.000 2.596 271 D HA 0.425 5.065 4.640 0.000 0.000 0.262 271 D C -0.348 175.898 176.300 -0.090 0.000 1.210 271 D CA -0.373 53.571 54.000 -0.094 0.000 0.873 271 D CB 2.430 43.223 40.800 -0.013 0.000 1.408 271 D HN 0.401 nan 8.370 nan 0.000 0.441 272 S N 0.958 116.641 115.700 -0.028 0.000 2.563 272 S HA -0.035 4.435 4.470 0.000 0.000 0.294 272 S C -0.184 174.379 174.600 -0.062 0.000 1.279 272 S CA -0.065 58.143 58.200 0.013 0.000 1.069 272 S CB -0.304 62.932 63.200 0.060 0.000 0.828 272 S HN 0.365 nan 8.310 nan 0.000 0.497 273 Y N 4.137 124.384 120.300 -0.089 0.000 2.620 273 Y HA 0.071 4.622 4.550 0.000 0.000 0.330 273 Y C 1.219 177.060 175.900 -0.099 0.000 1.186 273 Y CA 0.605 58.625 58.100 -0.133 0.000 1.467 273 Y CB 0.260 38.754 38.460 0.057 0.000 1.262 273 Y HN 0.896 nan 8.280 nan 0.000 0.550 274 H N 2.103 120.721 119.070 -0.753 0.000 3.643 274 H HA 0.312 4.868 4.556 0.000 0.000 0.256 274 H C 1.314 176.079 175.328 -0.938 0.000 1.107 274 H CA -0.378 55.273 56.048 -0.662 0.000 1.175 274 H CB 0.109 29.702 29.762 -0.283 0.000 1.519 274 H HN 0.799 nan 8.280 nan 0.000 0.565 275 G N 0.771 108.960 108.800 -1.018 0.000 2.143 275 G HA2 -0.341 3.619 3.960 0.000 0.000 0.249 275 G HA3 -0.341 3.619 3.960 0.000 0.000 0.249 275 G C -0.272 174.582 174.900 -0.077 0.000 0.981 275 G CA 0.121 44.934 45.100 -0.479 0.000 0.665 275 G HN 0.509 nan 8.290 nan 0.000 0.528 276 N N 0.265 119.045 118.700 0.133 0.000 2.288 276 N HA 0.277 5.017 4.740 0.000 0.000 0.237 276 N C 2.068 177.556 175.510 -0.036 0.000 1.311 276 N CA 0.766 53.822 53.050 0.009 0.000 0.909 276 N CB 0.083 38.493 38.487 -0.128 0.000 1.167 276 N HN 0.447 nan 8.380 nan 0.000 0.476 277 T N -1.909 112.592 114.554 -0.088 0.000 2.803 277 T HA -0.188 4.162 4.350 0.000 0.000 0.269 277 T C 1.140 175.718 174.700 -0.203 0.000 1.052 277 T CA 1.238 63.256 62.100 -0.137 0.000 1.136 277 T CB -0.365 68.421 68.868 -0.135 0.000 0.864 277 T HN 0.628 nan 8.240 nan 0.000 0.467 278 N N 1.410 120.019 118.700 -0.152 0.000 2.571 278 N HA -0.092 4.648 4.740 0.000 0.000 0.189 278 N C 1.282 176.654 175.510 -0.230 0.000 1.154 278 N CA 0.486 53.417 53.050 -0.198 0.000 0.907 278 N CB -0.333 38.099 38.487 -0.092 0.000 0.977 278 N HN 0.619 nan 8.380 nan 0.000 0.449 279 Q N -0.364 119.327 119.800 -0.181 0.000 2.194 279 Q HA 0.198 4.538 4.340 0.000 0.000 0.214 279 Q C -0.347 175.559 176.000 -0.157 0.000 0.838 279 Q CA -0.120 55.611 55.803 -0.121 0.000 0.972 279 Q CB 0.687 29.341 28.738 -0.140 0.000 1.131 279 Q HN 0.473 nan 8.270 nan 0.000 0.498 280 Q N 0.073 119.661 119.800 -0.354 0.000 2.271 280 Q HA 0.321 4.661 4.340 0.000 0.000 0.258 280 Q C -1.365 174.351 176.000 -0.474 0.000 0.936 280 Q CA -0.195 55.466 55.803 -0.236 0.000 0.909 280 Q CB 1.126 29.774 28.738 -0.149 0.000 1.253 280 Q HN 0.102 nan 8.270 nan 0.000 0.440 281 W N 2.501 123.809 121.300 0.012 0.000 2.819 281 W HA 0.556 5.217 4.660 0.000 0.000 0.337 281 W C -0.716 175.860 176.519 0.094 0.000 1.077 281 W CA -0.491 56.848 57.345 -0.009 0.000 1.226 281 W CB 1.125 30.538 29.460 -0.079 0.000 1.419 281 W HN 0.411 nan 8.180 nan 0.000 0.502 282 I N 4.043 124.761 120.570 0.247 0.000 2.339 282 I HA 0.357 4.527 4.170 0.000 0.000 0.290 282 I C -0.374 175.847 176.117 0.173 0.000 0.994 282 I CA -0.610 60.819 61.300 0.214 0.000 1.191 282 I CB 0.640 38.678 38.000 0.062 0.000 1.343 282 I HN 0.174 nan 8.210 nan 0.000 0.458 283 I N 6.747 127.418 120.570 0.169 0.000 2.378 283 I HA 0.391 4.561 4.170 0.000 0.000 0.291 283 I C -0.366 175.782 176.117 0.052 0.000 0.992 283 I CA -0.505 60.774 61.300 -0.034 0.000 1.154 283 I CB 1.069 38.791 38.000 -0.463 0.000 1.315 283 I HN 0.546 nan 8.210 nan 0.000 0.448 284 N N 5.319 124.044 118.700 0.042 0.000 2.240 284 N HA 0.470 5.210 4.740 0.000 0.000 0.302 284 N C -0.993 174.526 175.510 0.015 0.000 1.106 284 N CA -0.723 52.349 53.050 0.037 0.000 0.778 284 N CB 2.626 41.130 38.487 0.028 0.000 1.431 284 N HN 0.247 nan 8.380 nan 0.000 0.479 285 L N 2.247 123.479 121.223 0.014 0.000 2.456 285 L HA 0.193 4.533 4.340 0.000 0.000 0.272 285 L C 1.001 177.870 176.870 -0.001 0.000 1.189 285 L CA 0.033 54.879 54.840 0.011 0.000 0.846 285 L CB 0.133 42.202 42.059 0.016 0.000 1.111 285 L HN 0.404 nan 8.230 nan 0.000 0.475 286 I N 0.000 120.577 120.570 0.012 0.000 2.984 286 I HA 0.000 4.170 4.170 0.000 0.000 0.288 286 I CA 0.000 61.310 61.300 0.017 0.000 1.566 286 I CB 0.000 38.036 38.000 0.060 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494