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 2e4m_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQTNANDLRN NEVFFISPSN NTNKVLDKIS QSEVKLWNKL SGANQKWRLI DATA SEQUENCE YDTNKQAYTI KVMDNTSLIL TWDAPLSSVS VKTDTNTNNQ YWYLLQDYIS DATA SEQUENCE RNVILRNYMN PNLVLQYNTD DTLIVSTQTN SNNQFFKFSN CIYEALNNRN DATA SEQUENCE CKLQTQLNSD RFLSKNLNSQ IIVLWQWFDS SRQKWTIEYN ETKSAYTLKC DATA SEQUENCE QENNRYLTWI QNSNNYVETY QSTDSLIQYW NINYLDNDAS KYILYNLQDT DATA SEQUENCE NRVLDVYNSQ TANGTHVIVD 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 0.000 174.568 174.600 -0.053 0.000 1.055 2 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 2 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 3 Q N 0.759 120.533 119.800 -0.044 0.000 2.280 3 Q HA -0.259 4.081 4.340 0.001 0.000 0.375 3 Q C 0.637 176.638 176.000 0.002 0.000 1.768 3 Q CA 2.796 58.597 55.803 -0.004 0.000 0.872 3 Q CB -1.883 26.866 28.738 0.019 0.000 1.534 3 Q HN 1.269 nan 8.270 nan 0.000 0.866 4 T N 0.484 115.037 114.554 -0.003 0.000 2.928 4 T HA 0.179 4.530 4.350 0.001 0.000 0.305 4 T C 0.950 175.599 174.700 -0.084 0.000 1.035 4 T CA 0.435 62.510 62.100 -0.043 0.000 1.145 4 T CB 0.046 68.816 68.868 -0.164 0.000 0.963 4 T HN 0.599 nan 8.240 nan 0.000 0.545 5 N N 3.553 122.233 118.700 -0.032 0.000 2.383 5 N HA 0.160 4.900 4.740 0.001 0.000 0.192 5 N C 1.502 176.947 175.510 -0.108 0.000 1.141 5 N CA 0.597 53.634 53.050 -0.022 0.000 0.851 5 N CB -0.180 38.339 38.487 0.054 0.000 0.976 5 N HN 0.544 nan 8.380 nan 0.000 0.465 6 A N 0.571 123.125 122.820 -0.443 0.000 2.121 6 A HA -0.028 4.292 4.320 0.001 0.000 0.218 6 A C 1.369 178.730 177.584 -0.373 0.000 1.154 6 A CA 0.801 52.362 52.037 -0.793 0.000 0.679 6 A CB -0.695 17.074 19.000 -2.052 0.000 0.795 6 A HN 0.515 nan 8.150 nan 0.000 0.458 7 N N 0.295 118.881 118.700 -0.191 0.000 2.270 7 N HA 0.070 4.810 4.740 0.001 0.000 0.198 7 N C -0.818 174.816 175.510 0.206 0.000 1.117 7 N CA -0.243 52.872 53.050 0.108 0.000 0.845 7 N CB 0.235 38.785 38.487 0.106 0.000 0.980 7 N HN 0.308 nan 8.380 nan 0.000 0.486 8 D N 0.668 121.130 120.400 0.102 0.000 2.400 8 D HA -0.013 4.627 4.640 0.001 0.000 0.238 8 D C 0.427 176.809 176.300 0.136 0.000 1.157 8 D CA 0.002 54.046 54.000 0.074 0.000 0.889 8 D CB 0.734 41.566 40.800 0.052 0.000 1.199 8 D HN -0.077 nan 8.370 nan 0.000 0.436 9 L N 2.350 123.553 121.223 -0.032 0.000 2.803 9 L HA 0.070 4.410 4.340 0.001 0.000 0.241 9 L C 0.851 177.789 176.870 0.113 0.000 1.404 9 L CA 0.443 55.193 54.840 -0.151 0.000 1.211 9 L CB -1.614 40.225 42.059 -0.368 0.000 1.585 9 L HN 0.052 nan 8.230 nan 0.000 0.430 10 R N 0.657 121.305 120.500 0.246 0.000 2.643 10 R HA 0.049 4.389 4.340 0.001 0.000 0.270 10 R C 0.784 177.248 176.300 0.274 0.000 1.061 10 R CA -0.380 55.840 56.100 0.200 0.000 1.107 10 R CB 0.686 31.088 30.300 0.170 0.000 0.999 10 R HN 0.371 nan 8.270 nan 0.000 0.460 11 N N 1.968 120.771 118.700 0.173 0.000 2.412 11 N HA -0.174 4.566 4.740 0.001 0.000 0.254 11 N C 0.178 175.791 175.510 0.172 0.000 1.232 11 N CA 0.526 53.694 53.050 0.196 0.000 0.880 11 N CB 0.355 38.897 38.487 0.092 0.000 1.076 11 N HN 0.630 nan 8.380 nan 0.000 0.458 12 N N 0.513 119.334 118.700 0.202 0.000 2.828 12 N HA -0.176 4.564 4.740 0.001 0.000 0.248 12 N C -1.256 174.334 175.510 0.134 0.000 1.044 12 N CA 1.115 54.247 53.050 0.137 0.000 0.851 12 N CB -0.622 37.886 38.487 0.035 0.000 1.136 12 N HN 0.622 nan 8.380 nan 0.000 0.572 13 E N -0.315 120.001 120.200 0.192 0.000 2.283 13 E HA 0.476 4.827 4.350 0.001 0.000 0.267 13 E C -0.103 176.486 176.600 -0.018 0.000 1.045 13 E CA -0.632 55.788 56.400 0.034 0.000 0.884 13 E CB 1.581 31.245 29.700 -0.060 0.000 1.106 13 E HN 0.068 nan 8.360 nan 0.000 0.408 14 V N 2.695 122.430 119.914 -0.298 0.000 2.513 14 V HA 0.473 4.593 4.120 0.001 0.000 0.299 14 V C -0.676 175.109 176.094 -0.515 0.000 1.035 14 V CA -0.565 61.642 62.300 -0.156 0.000 0.889 14 V CB 0.661 32.556 31.823 0.120 0.000 0.988 14 V HN 0.444 nan 8.190 nan 0.000 0.440 15 F N 2.473 122.449 119.950 0.044 0.000 2.588 15 F HA 0.635 5.162 4.527 0.001 0.000 0.314 15 F C -0.305 175.420 175.800 -0.124 0.000 1.069 15 F CA -0.918 57.076 58.000 -0.009 0.000 0.931 15 F CB 1.562 40.667 39.000 0.176 0.000 1.260 15 F HN 0.279 nan 8.300 nan 0.000 0.465 16 F N 2.600 122.743 119.950 0.321 0.000 2.412 16 F HA 0.472 5.000 4.527 0.001 0.000 0.348 16 F C 0.193 176.006 175.800 0.021 0.000 1.102 16 F CA -0.391 57.731 58.000 0.205 0.000 1.196 16 F CB 0.578 39.667 39.000 0.148 0.000 1.144 16 F HN 0.100 nan 8.300 nan 0.000 0.541 17 I N 3.212 123.805 120.570 0.039 0.000 2.382 17 I HA 0.278 4.448 4.170 0.001 0.000 0.285 17 I C -0.573 175.464 176.117 -0.132 0.000 1.007 17 I CA -0.363 60.680 61.300 -0.427 0.000 1.142 17 I CB 1.290 38.766 38.000 -0.873 0.000 1.289 17 I HN 0.571 nan 8.210 nan 0.000 0.453 18 S N 6.976 122.651 115.700 -0.041 0.000 2.536 18 S HA 0.663 5.133 4.470 0.001 0.000 0.298 18 S C -2.788 171.823 174.600 0.018 0.000 1.083 18 S CA -1.817 56.390 58.200 0.012 0.000 0.995 18 S CB 1.974 65.173 63.200 -0.001 0.000 1.058 18 S HN 0.294 nan 8.310 nan 0.000 0.488 19 P HA 0.117 nan 4.420 nan 0.000 0.271 19 P C 0.986 178.099 177.300 -0.310 0.000 1.216 19 P CA -0.208 62.455 63.100 -0.729 0.000 0.776 19 P CB 0.936 31.753 31.700 -1.472 0.000 0.881 20 S N 2.126 117.744 115.700 -0.136 0.000 2.440 20 S HA -0.218 4.252 4.470 0.001 0.000 0.238 20 S C 1.306 175.908 174.600 0.003 0.000 1.010 20 S CA 1.449 59.650 58.200 0.001 0.000 0.972 20 S CB -1.310 61.946 63.200 0.092 0.000 0.774 20 S HN 0.722 nan 8.310 nan 0.000 0.501 21 N N 0.524 119.230 118.700 0.011 0.000 2.336 21 N HA 0.058 4.798 4.740 0.001 0.000 0.189 21 N C -0.024 175.467 175.510 -0.031 0.000 1.113 21 N CA -0.085 52.982 53.050 0.027 0.000 0.858 21 N CB 0.068 38.621 38.487 0.111 0.000 0.970 21 N HN 0.224 nan 8.380 nan 0.000 0.471 22 N N -0.009 118.636 118.700 -0.091 0.000 2.747 22 N HA 0.074 4.814 4.740 0.001 0.000 0.262 22 N C -0.530 174.923 175.510 -0.094 0.000 1.261 22 N CA -0.254 52.741 53.050 -0.092 0.000 0.809 22 N CB 1.362 39.782 38.487 -0.110 0.000 1.450 22 N HN -0.012 nan 8.380 nan 0.000 0.560 23 T N 0.457 114.974 114.554 -0.061 0.000 3.098 23 T HA 0.010 4.360 4.350 0.001 0.000 0.266 23 T C 1.076 175.737 174.700 -0.066 0.000 1.145 23 T CA 0.672 62.742 62.100 -0.050 0.000 1.092 23 T CB 0.086 68.937 68.868 -0.028 0.000 0.908 23 T HN 0.384 nan 8.240 nan 0.000 0.526 24 N N 0.914 119.569 118.700 -0.074 0.000 2.336 24 N HA 0.121 4.862 4.740 0.001 0.000 0.189 24 N C 0.208 175.666 175.510 -0.087 0.000 1.113 24 N CA 0.313 53.314 53.050 -0.081 0.000 0.858 24 N CB 0.530 38.972 38.487 -0.075 0.000 0.970 24 N HN 0.490 nan 8.380 nan 0.000 0.471 25 K N 0.302 120.650 120.400 -0.087 0.000 2.221 25 K HA 0.616 4.936 4.320 0.001 0.000 0.243 25 K C -0.446 176.135 176.600 -0.032 0.000 0.968 25 K CA -0.861 55.387 56.287 -0.065 0.000 0.846 25 K CB 2.810 35.253 32.500 -0.095 0.000 1.141 25 K HN -0.204 nan 8.250 nan 0.000 0.434 26 V N -1.252 118.688 119.914 0.044 0.000 3.114 26 V HA 0.432 4.553 4.120 0.001 0.000 0.308 26 V C -0.930 175.255 176.094 0.153 0.000 1.168 26 V CA -1.392 60.969 62.300 0.102 0.000 1.015 26 V CB 1.546 33.469 31.823 0.167 0.000 1.050 26 V HN 0.634 nan 8.190 nan 0.000 0.433 27 L N 2.899 124.192 121.223 0.117 0.000 2.534 27 L HA 0.477 4.818 4.340 0.001 0.000 0.271 27 L C -0.187 176.924 176.870 0.403 0.000 1.178 27 L CA 1.210 56.109 54.840 0.098 0.000 0.907 27 L CB -0.180 41.692 42.059 -0.311 0.000 1.164 27 L HN 1.004 nan 8.230 nan 0.000 0.482 28 D N 4.664 125.272 120.400 0.348 0.000 2.757 28 D HA 0.155 4.795 4.640 0.001 0.000 0.249 28 D C -1.024 175.431 176.300 0.258 0.000 1.168 28 D CA -0.613 53.571 54.000 0.307 0.000 0.870 28 D CB 1.457 42.393 40.800 0.228 0.000 1.411 28 D HN 0.578 nan 8.370 nan 0.000 0.525 29 K N 4.747 125.271 120.400 0.208 0.000 2.292 29 K HA 0.176 4.497 4.320 0.001 0.000 0.290 29 K C 1.322 177.902 176.600 -0.032 0.000 1.083 29 K CA -0.303 56.050 56.287 0.110 0.000 0.918 29 K CB 0.218 32.715 32.500 -0.006 0.000 1.089 29 K HN 0.562 nan 8.250 nan 0.000 0.473 30 I N 0.502 121.049 120.570 -0.037 0.000 3.603 30 I HA 0.085 4.255 4.170 0.001 0.000 0.297 30 I C 0.187 176.244 176.117 -0.100 0.000 1.269 30 I CA -0.284 60.935 61.300 -0.135 0.000 1.361 30 I CB 0.239 38.145 38.000 -0.156 0.000 1.063 30 I HN 0.485 nan 8.210 nan 0.000 0.448 31 S N 0.190 115.862 115.700 -0.047 0.000 2.757 31 S HA 0.182 4.653 4.470 0.001 0.000 0.285 31 S C 0.502 175.091 174.600 -0.019 0.000 1.196 31 S CA -0.178 58.000 58.200 -0.036 0.000 0.856 31 S CB 0.866 64.055 63.200 -0.018 0.000 1.212 31 S HN 0.393 nan 8.310 nan 0.000 0.516 32 Q N 0.359 120.151 119.800 -0.014 0.000 2.437 32 Q HA 0.023 4.363 4.340 0.001 0.000 0.210 32 Q C 1.108 177.118 176.000 0.018 0.000 0.972 32 Q CA 1.777 57.577 55.803 -0.006 0.000 0.903 32 Q CB -0.281 28.452 28.738 -0.009 0.000 0.967 32 Q HN 0.826 nan 8.270 nan 0.000 0.486 33 S N -1.863 113.854 115.700 0.028 0.000 2.651 33 S HA 0.158 4.629 4.470 0.001 0.000 0.259 33 S C 0.035 174.676 174.600 0.070 0.000 1.073 33 S CA -0.459 57.770 58.200 0.048 0.000 1.090 33 S CB 0.488 63.711 63.200 0.039 0.000 1.042 33 S HN 0.394 nan 8.310 nan 0.000 0.581 34 E N 1.485 121.723 120.200 0.064 0.000 2.212 34 E HA 0.587 4.937 4.350 0.001 0.000 0.268 34 E C -0.794 175.866 176.600 0.099 0.000 0.902 34 E CA -0.929 55.518 56.400 0.078 0.000 0.779 34 E CB 2.246 31.982 29.700 0.060 0.000 1.172 34 E HN 0.320 nan 8.360 nan 0.000 0.409 35 V N 0.752 120.737 119.914 0.118 0.000 2.815 35 V HA 0.763 4.883 4.120 0.001 0.000 0.314 35 V C -0.653 175.518 176.094 0.129 0.000 1.064 35 V CA -0.770 61.614 62.300 0.139 0.000 0.952 35 V CB 1.719 33.615 31.823 0.121 0.000 1.020 35 V HN 0.753 nan 8.190 nan 0.000 0.439 36 K N 1.950 122.444 120.400 0.157 0.000 2.575 36 K HA 0.582 4.903 4.320 0.001 0.000 0.279 36 K C -1.819 174.915 176.600 0.223 0.000 0.969 36 K CA -0.944 55.458 56.287 0.191 0.000 0.868 36 K CB 2.216 34.861 32.500 0.243 0.000 1.457 36 K HN 0.646 nan 8.250 nan 0.000 0.426 37 L N 2.612 123.956 121.223 0.200 0.000 2.456 37 L HA 0.272 4.612 4.340 0.001 0.000 0.272 37 L C -0.313 176.731 176.870 0.289 0.000 1.189 37 L CA 0.662 55.610 54.840 0.180 0.000 0.846 37 L CB 0.126 42.229 42.059 0.073 0.000 1.111 37 L HN 0.528 nan 8.230 nan 0.000 0.475 38 W N 3.951 125.264 121.300 0.022 0.000 3.118 38 W HA 0.222 4.883 4.660 0.000 0.000 0.328 38 W C -0.682 175.834 176.519 -0.006 0.000 1.239 38 W CA -0.960 56.395 57.345 0.016 0.000 1.176 38 W CB 1.669 31.149 29.460 0.034 0.000 1.433 38 W HN 0.688 nan 8.180 nan 0.000 0.562 39 N N 3.157 121.664 118.700 -0.322 0.000 2.407 39 N HA -0.064 4.676 4.740 0.001 0.000 0.250 39 N C -0.469 175.093 175.510 0.086 0.000 1.236 39 N CA 0.225 53.194 53.050 -0.134 0.000 0.879 39 N CB 0.905 39.263 38.487 -0.215 0.000 1.088 39 N HN 0.303 nan 8.380 nan 0.000 0.450 40 K N 1.915 122.315 120.400 -0.001 0.000 2.379 40 K HA 0.104 4.424 4.320 0.001 0.000 0.284 40 K C 0.276 176.869 176.600 -0.012 0.000 1.044 40 K CA -0.154 56.110 56.287 -0.039 0.000 0.974 40 K CB 0.385 32.781 32.500 -0.173 0.000 0.962 40 K HN 0.640 nan 8.250 nan 0.000 0.474 41 L N 2.580 123.818 121.223 0.025 0.000 3.086 41 L HA 0.094 4.434 4.340 0.001 0.000 0.274 41 L C 0.151 177.041 176.870 0.034 0.000 1.184 41 L CA -0.218 54.649 54.840 0.045 0.000 1.002 41 L CB 0.549 42.669 42.059 0.101 0.000 1.383 41 L HN 0.788 nan 8.230 nan 0.000 0.582 42 S N 0.629 116.341 115.700 0.020 0.000 3.473 42 S HA -0.173 4.297 4.470 0.001 0.000 0.339 42 S C 0.919 175.638 174.600 0.198 0.000 1.148 42 S CA 0.520 58.843 58.200 0.206 0.000 0.969 42 S CB -1.711 61.602 63.200 0.188 0.000 0.936 42 S HN 0.642 nan 8.310 nan 0.000 0.530 43 G N -0.030 108.840 108.800 0.117 0.000 2.572 43 G HA2 0.558 4.519 3.960 0.001 0.000 0.261 43 G HA3 0.558 4.519 3.960 0.001 0.000 0.261 43 G C 0.979 175.858 174.900 -0.036 0.000 1.197 43 G CA -0.138 44.973 45.100 0.018 0.000 0.870 43 G HN 0.663 nan 8.290 nan 0.000 0.548 44 A N 0.749 123.487 122.820 -0.137 0.000 2.015 44 A HA -0.094 4.227 4.320 0.001 0.000 0.219 44 A C 2.066 179.470 177.584 -0.300 0.000 1.163 44 A CA 1.605 53.492 52.037 -0.250 0.000 0.646 44 A CB -0.343 18.497 19.000 -0.267 0.000 0.806 44 A HN 0.739 nan 8.150 nan 0.000 0.448 45 N N -0.296 118.261 118.700 -0.240 0.000 2.521 45 N HA -0.090 4.651 4.740 0.001 0.000 0.188 45 N C 0.782 176.137 175.510 -0.258 0.000 1.146 45 N CA 0.601 53.479 53.050 -0.288 0.000 0.893 45 N CB -0.242 38.127 38.487 -0.196 0.000 0.975 45 N HN 0.672 nan 8.380 nan 0.000 0.451 46 Q N -0.099 119.621 119.800 -0.133 0.000 2.179 46 Q HA 0.249 4.589 4.340 0.001 0.000 0.213 46 Q C -0.482 175.550 176.000 0.053 0.000 0.833 46 Q CA 0.025 55.896 55.803 0.113 0.000 0.990 46 Q CB 0.751 29.665 28.738 0.293 0.000 1.132 46 Q HN 0.285 nan 8.270 nan 0.000 0.493 47 K N 0.345 120.500 120.400 -0.408 0.000 2.270 47 K HA 0.425 4.746 4.320 0.001 0.000 0.255 47 K C -1.503 174.724 176.600 -0.622 0.000 0.936 47 K CA -0.432 55.616 56.287 -0.399 0.000 0.809 47 K CB 1.435 33.692 32.500 -0.405 0.000 1.131 47 K HN -0.052 nan 8.250 nan 0.000 0.427 48 W N 2.343 123.623 121.300 -0.033 0.000 2.647 48 W HA 0.366 5.026 4.660 0.001 0.000 0.328 48 W C -0.179 176.422 176.519 0.136 0.000 1.018 48 W CA -0.725 56.640 57.345 0.033 0.000 1.245 48 W CB 1.328 30.793 29.460 0.009 0.000 1.356 48 W HN 0.316 nan 8.180 nan 0.000 0.443 49 R N 2.819 123.486 120.500 0.279 0.000 2.308 49 R HA 0.471 4.812 4.340 0.001 0.000 0.305 49 R C -0.869 175.637 176.300 0.345 0.000 1.053 49 R CA -0.620 55.649 56.100 0.283 0.000 0.957 49 R CB 0.635 31.044 30.300 0.182 0.000 1.022 49 R HN 0.385 nan 8.270 nan 0.000 0.461 50 L N 6.316 127.785 121.223 0.409 0.000 2.276 50 L HA 0.410 4.750 4.340 0.001 0.000 0.286 50 L C -0.284 176.840 176.870 0.422 0.000 1.061 50 L CA -0.175 54.916 54.840 0.417 0.000 0.807 50 L CB 1.324 43.618 42.059 0.392 0.000 1.177 50 L HN 0.574 nan 8.230 nan 0.000 0.429 51 I N 3.846 124.663 120.570 0.412 0.000 2.439 51 I HA 0.271 4.441 4.170 0.001 0.000 0.285 51 I C -0.783 175.507 176.117 0.288 0.000 1.021 51 I CA -0.634 60.846 61.300 0.300 0.000 1.091 51 I CB 1.381 39.491 38.000 0.185 0.000 1.242 51 I HN 0.407 nan 8.210 nan 0.000 0.439 52 Y N 5.445 125.737 120.300 -0.013 0.000 2.304 52 Y HA 0.250 4.800 4.550 0.001 0.000 0.328 52 Y C 0.034 175.845 175.900 -0.150 0.000 1.123 52 Y CA -0.169 57.741 58.100 -0.317 0.000 1.218 52 Y CB 0.909 39.095 38.460 -0.456 0.000 1.207 52 Y HN 0.492 nan 8.280 nan 0.000 0.495 53 D N 4.009 124.045 120.400 -0.606 0.000 2.392 53 D HA 0.129 4.770 4.640 0.001 0.000 0.228 53 D C 0.321 176.112 176.300 -0.847 0.000 1.074 53 D CA -0.186 53.511 54.000 -0.506 0.000 0.838 53 D CB 1.828 42.410 40.800 -0.363 0.000 1.067 53 D HN 0.762 nan 8.370 nan 0.000 0.511 54 T N 3.009 117.252 114.554 -0.519 0.000 2.833 54 T HA -0.109 4.241 4.350 0.001 0.000 0.269 54 T C 1.485 176.019 174.700 -0.276 0.000 1.054 54 T CA 1.176 63.065 62.100 -0.352 0.000 1.135 54 T CB -0.035 68.799 68.868 -0.058 0.000 0.869 54 T HN 0.513 nan 8.240 nan 0.000 0.466 55 N N 0.675 119.214 118.700 -0.268 0.000 2.171 55 N HA 0.000 4.741 4.740 0.001 0.000 0.184 55 N C 1.893 177.263 175.510 -0.233 0.000 1.021 55 N CA 0.783 53.712 53.050 -0.200 0.000 0.854 55 N CB 0.020 38.398 38.487 -0.182 0.000 0.994 55 N HN 0.306 nan 8.380 nan 0.000 0.426 56 K N 0.632 120.779 120.400 -0.422 0.000 2.228 56 K HA 0.043 4.363 4.320 0.001 0.000 0.202 56 K C -0.089 176.319 176.600 -0.320 0.000 1.051 56 K CA 0.385 56.371 56.287 -0.501 0.000 0.960 56 K CB 0.173 32.014 32.500 -1.098 0.000 0.743 56 K HN 0.159 nan 8.250 nan 0.000 0.458 57 Q N -0.890 118.649 119.800 -0.434 0.000 2.468 57 Q HA -0.217 4.124 4.340 0.001 0.000 0.289 57 Q C -0.716 175.176 176.000 -0.179 0.000 1.299 57 Q CA 0.321 55.970 55.803 -0.256 0.000 0.838 57 Q CB -1.589 27.251 28.738 0.170 0.000 1.195 57 Q HN 0.425 nan 8.270 nan 0.000 0.456 58 A N -0.442 122.069 122.820 -0.514 0.000 2.593 58 A HA 0.860 5.180 4.320 0.001 0.000 0.290 58 A C -1.609 175.925 177.584 -0.083 0.000 1.126 58 A CA -0.648 51.256 52.037 -0.221 0.000 0.695 58 A CB 1.282 19.965 19.000 -0.528 0.000 1.290 58 A HN 0.215 nan 8.150 nan 0.000 0.414 59 Y N -0.172 120.228 120.300 0.167 0.000 2.485 59 Y HA 0.560 5.110 4.550 0.001 0.000 0.345 59 Y C 0.968 176.989 175.900 0.202 0.000 0.998 59 Y CA -0.312 57.925 58.100 0.229 0.000 1.059 59 Y CB 2.398 41.008 38.460 0.250 0.000 1.234 59 Y HN 0.770 nan 8.280 nan 0.000 0.461 60 T N 0.308 115.008 114.554 0.244 0.000 2.909 60 T HA 0.694 5.045 4.350 0.001 0.000 0.289 60 T C -0.571 174.274 174.700 0.241 0.000 1.005 60 T CA -0.576 61.579 62.100 0.091 0.000 1.084 60 T CB 0.651 69.448 68.868 -0.119 0.000 0.975 60 T HN 0.476 nan 8.240 nan 0.000 0.509 61 I N 2.020 122.730 120.570 0.234 0.000 2.448 61 I HA 0.404 4.574 4.170 0.001 0.000 0.281 61 I C -0.090 176.232 176.117 0.342 0.000 1.027 61 I CA -0.811 60.633 61.300 0.241 0.000 1.111 61 I CB 1.635 39.655 38.000 0.033 0.000 1.236 61 I HN 0.638 nan 8.210 nan 0.000 0.452 62 K N 6.214 126.821 120.400 0.344 0.000 2.274 62 K HA 0.508 4.828 4.320 0.001 0.000 0.262 62 K C -0.878 175.791 176.600 0.114 0.000 0.961 62 K CA -0.542 55.886 56.287 0.235 0.000 0.833 62 K CB 2.407 34.984 32.500 0.129 0.000 1.102 62 K HN 0.383 nan 8.250 nan 0.000 0.436 63 V N 5.180 125.020 119.914 -0.124 0.000 2.963 63 V HA 0.060 4.181 4.120 0.001 0.000 0.306 63 V C 0.489 176.346 176.094 -0.394 0.000 1.077 63 V CA 0.171 62.058 62.300 -0.688 0.000 1.124 63 V CB 0.983 32.295 31.823 -0.850 0.000 0.987 63 V HN 0.907 nan 8.190 nan 0.000 0.487 64 M N 4.301 123.620 119.600 -0.469 0.000 2.576 64 M HA 0.241 4.721 4.480 0.001 0.000 0.322 64 M C 0.494 176.608 176.300 -0.310 0.000 1.184 64 M CA -0.093 55.011 55.300 -0.328 0.000 0.967 64 M CB -0.414 31.974 32.600 -0.353 0.000 1.372 64 M HN 0.859 nan 8.290 nan 0.000 0.509 65 D N -1.303 118.925 120.400 -0.288 0.000 2.460 65 D HA 0.042 4.682 4.640 0.001 0.000 0.229 65 D C 0.285 176.485 176.300 -0.166 0.000 1.170 65 D CA -0.162 53.701 54.000 -0.229 0.000 0.827 65 D CB -0.223 40.441 40.800 -0.227 0.000 0.973 65 D HN 0.151 nan 8.370 nan 0.000 0.496 66 N N -0.808 117.804 118.700 -0.148 0.000 2.776 66 N HA -0.189 4.551 4.740 0.001 0.000 0.250 66 N C 0.375 175.837 175.510 -0.080 0.000 1.112 66 N CA 1.235 54.224 53.050 -0.101 0.000 0.733 66 N CB -1.658 36.774 38.487 -0.092 0.000 1.097 66 N HN 0.418 nan 8.380 nan 0.000 0.558 67 T N -2.187 112.314 114.554 -0.088 0.000 2.971 67 T HA 0.222 4.572 4.350 0.001 0.000 0.252 67 T C 0.718 175.392 174.700 -0.043 0.000 1.022 67 T CA 1.237 63.299 62.100 -0.065 0.000 0.980 67 T CB -0.061 68.762 68.868 -0.074 0.000 1.044 67 T HN 0.311 nan 8.240 nan 0.000 0.501 68 S N 0.456 116.127 115.700 -0.048 0.000 3.380 68 S HA -0.127 4.344 4.470 0.001 0.000 0.300 68 S C 0.143 174.745 174.600 0.004 0.000 1.255 68 S CA 0.281 58.470 58.200 -0.017 0.000 0.963 68 S CB -1.971 61.228 63.200 -0.003 0.000 1.106 68 S HN 0.591 nan 8.310 nan 0.000 0.629 69 L N 1.659 122.881 121.223 -0.002 0.000 2.417 69 L HA 0.585 4.926 4.340 0.001 0.000 0.268 69 L C 0.654 177.584 176.870 0.101 0.000 1.158 69 L CA -0.254 54.611 54.840 0.041 0.000 0.819 69 L CB 0.587 42.668 42.059 0.038 0.000 1.112 69 L HN 0.428 nan 8.230 nan 0.000 0.458 70 I N 0.339 120.992 120.570 0.139 0.000 2.646 70 I HA 0.390 4.560 4.170 0.001 0.000 0.299 70 I C -0.607 175.662 176.117 0.252 0.000 1.036 70 I CA -1.193 60.231 61.300 0.206 0.000 1.074 70 I CB 2.060 40.139 38.000 0.132 0.000 1.258 70 I HN 0.327 nan 8.210 nan 0.000 0.430 71 L N 4.342 125.741 121.223 0.293 0.000 2.513 71 L HA 0.319 4.659 4.340 0.001 0.000 0.272 71 L C -0.338 176.817 176.870 0.475 0.000 1.187 71 L CA 1.502 56.485 54.840 0.239 0.000 0.895 71 L CB 0.307 42.297 42.059 -0.115 0.000 1.147 71 L HN 0.820 nan 8.230 nan 0.000 0.483 72 T N 4.714 119.527 114.554 0.432 0.000 2.921 72 T HA 0.215 4.565 4.350 0.001 0.000 0.297 72 T C -1.444 173.536 174.700 0.467 0.000 1.013 72 T CA -0.304 62.033 62.100 0.395 0.000 0.990 72 T CB 0.728 69.717 68.868 0.202 0.000 1.023 72 T HN 0.581 nan 8.240 nan 0.000 0.447 73 W N 3.925 125.344 121.300 0.198 0.000 2.335 73 W HA 0.405 5.065 4.660 0.001 0.000 0.306 73 W C -0.721 175.840 176.519 0.070 0.000 1.216 73 W CA -1.095 56.329 57.345 0.132 0.000 1.237 73 W CB 0.369 29.811 29.460 -0.030 0.000 1.243 73 W HN 0.489 nan 8.180 nan 0.000 0.493 74 D N 6.037 126.385 120.400 -0.086 0.000 2.994 74 D HA 0.191 4.831 4.640 0.001 0.000 0.240 74 D C 0.421 176.384 176.300 -0.560 0.000 1.195 74 D CA 0.193 54.045 54.000 -0.247 0.000 0.957 74 D CB -0.282 40.503 40.800 -0.025 0.000 1.105 74 D HN 0.468 nan 8.370 nan 0.000 0.477 75 A N 2.431 124.493 122.820 -1.262 0.000 2.567 75 A HA 0.163 4.483 4.320 0.001 0.000 0.240 75 A C -0.789 176.493 177.584 -0.503 0.000 1.053 75 A CA -0.572 50.708 52.037 -1.263 0.000 0.755 75 A CB 0.260 18.215 19.000 -1.741 0.000 0.978 75 A HN 0.202 nan 8.150 nan 0.000 0.507 76 P HA 0.203 nan 4.420 nan 0.000 0.262 76 P C -0.037 177.291 177.300 0.047 0.000 1.304 76 P CA -0.007 63.024 63.100 -0.114 0.000 0.859 76 P CB -0.012 31.666 31.700 -0.038 0.000 1.310 77 L N 0.432 121.668 121.223 0.020 0.000 2.475 77 L HA 0.158 4.499 4.340 0.001 0.000 0.250 77 L C 1.784 178.857 176.870 0.337 0.000 1.224 77 L CA -0.047 54.870 54.840 0.129 0.000 0.821 77 L CB 0.067 42.174 42.059 0.081 0.000 1.141 77 L HN -0.101 nan 8.230 nan 0.000 0.494 78 S N -2.253 113.621 115.700 0.289 0.000 2.556 78 S HA 0.064 4.534 4.470 0.001 0.000 0.216 78 S C 0.579 175.365 174.600 0.309 0.000 0.970 78 S CA -0.320 58.075 58.200 0.324 0.000 0.912 78 S CB -0.273 63.033 63.200 0.177 0.000 0.790 78 S HN 0.658 nan 8.310 nan 0.000 0.504 79 S N 1.605 117.472 115.700 0.277 0.000 2.632 79 S HA 0.699 5.169 4.470 0.001 0.000 0.267 79 S C 0.039 174.831 174.600 0.321 0.000 1.276 79 S CA -0.315 58.026 58.200 0.235 0.000 0.998 79 S CB 1.174 64.466 63.200 0.154 0.000 0.953 79 S HN 0.884 nan 8.310 nan 0.000 0.547 80 V N -1.252 118.820 119.914 0.263 0.000 2.864 80 V HA 0.974 5.094 4.120 0.001 0.000 0.314 80 V C -0.204 176.006 176.094 0.193 0.000 1.073 80 V CA -0.417 62.056 62.300 0.287 0.000 0.956 80 V CB 1.197 33.184 31.823 0.273 0.000 1.023 80 V HN 1.334 nan 8.190 nan 0.000 0.435 81 S N 1.501 117.316 115.700 0.193 0.000 2.794 81 S HA 0.897 5.368 4.470 0.001 0.000 0.299 81 S C -0.495 174.204 174.600 0.166 0.000 1.179 81 S CA -0.230 58.059 58.200 0.148 0.000 0.838 81 S CB 1.403 64.672 63.200 0.115 0.000 1.206 81 S HN 2.190 nan 8.310 nan 0.000 0.523 82 V N -0.353 119.653 119.914 0.153 0.000 2.547 82 V HA 0.930 5.050 4.120 0.001 0.000 0.299 82 V C -0.620 175.542 176.094 0.113 0.000 1.040 82 V CA -0.751 61.649 62.300 0.167 0.000 0.913 82 V CB 0.561 32.503 31.823 0.198 0.000 0.992 82 V HN 1.288 nan 8.190 nan 0.000 0.449 83 K N 0.864 121.327 120.400 0.105 0.000 2.571 83 K HA 0.479 4.799 4.320 0.001 0.000 0.289 83 K C -0.486 176.147 176.600 0.056 0.000 1.028 83 K CA -0.589 55.739 56.287 0.067 0.000 0.895 83 K CB 1.584 34.116 32.500 0.054 0.000 1.534 83 K HN 0.613 nan 8.250 nan 0.000 0.421 84 T N 0.617 115.192 114.554 0.036 0.000 2.946 84 T HA -0.079 4.271 4.350 0.001 0.000 0.312 84 T C -0.194 174.522 174.700 0.028 0.000 1.066 84 T CA 0.231 62.347 62.100 0.027 0.000 1.138 84 T CB -0.029 68.850 68.868 0.018 0.000 1.014 84 T HN 0.547 nan 8.240 nan 0.000 0.544 85 D N 2.829 123.243 120.400 0.023 0.000 2.346 85 D HA 0.042 4.683 4.640 0.001 0.000 0.267 85 D C 1.344 177.655 176.300 0.018 0.000 1.320 85 D CA 0.165 54.173 54.000 0.014 0.000 0.951 85 D CB 0.512 41.318 40.800 0.010 0.000 1.079 85 D HN 0.703 nan 8.370 nan 0.000 0.509 86 T N 0.752 115.318 114.554 0.021 0.000 3.105 86 T HA 0.023 4.374 4.350 0.001 0.000 0.253 86 T C 0.877 175.608 174.700 0.051 0.000 1.047 86 T CA -0.362 61.756 62.100 0.029 0.000 0.944 86 T CB -0.319 68.563 68.868 0.022 0.000 1.016 86 T HN 0.416 nan 8.240 nan 0.000 0.544 87 N N 1.993 120.734 118.700 0.069 0.000 2.705 87 N HA -0.172 4.569 4.740 0.001 0.000 0.255 87 N C -0.330 175.288 175.510 0.180 0.000 1.008 87 N CA 1.140 54.286 53.050 0.161 0.000 0.742 87 N CB -1.562 36.999 38.487 0.123 0.000 0.906 87 N HN 0.868 nan 8.380 nan 0.000 0.541 88 T N -3.220 111.436 114.554 0.169 0.000 2.918 88 T HA 0.413 4.764 4.350 0.001 0.000 0.286 88 T C 1.167 176.010 174.700 0.238 0.000 1.026 88 T CA -0.454 61.731 62.100 0.142 0.000 1.031 88 T CB 1.327 70.231 68.868 0.060 0.000 1.046 88 T HN 0.249 nan 8.240 nan 0.000 0.479 89 N N 1.068 119.887 118.700 0.199 0.000 2.205 89 N HA -0.179 4.561 4.740 0.001 0.000 0.186 89 N C 1.654 177.318 175.510 0.256 0.000 1.015 89 N CA 1.437 54.660 53.050 0.288 0.000 0.862 89 N CB -0.365 38.275 38.487 0.254 0.000 0.986 89 N HN 0.856 nan 8.380 nan 0.000 0.429 90 N N 0.407 119.188 118.700 0.134 0.000 2.550 90 N HA -0.126 4.614 4.740 0.001 0.000 0.186 90 N C 0.918 176.408 175.510 -0.033 0.000 1.110 90 N CA 0.389 53.489 53.050 0.083 0.000 0.912 90 N CB 0.084 38.558 38.487 -0.022 0.000 0.968 90 N HN 0.337 nan 8.380 nan 0.000 0.448 91 Q N -0.659 119.144 119.800 0.004 0.000 2.247 91 Q HA 0.135 4.476 4.340 0.001 0.000 0.204 91 Q C -0.832 175.021 176.000 -0.244 0.000 0.872 91 Q CA -0.010 55.754 55.803 -0.065 0.000 0.951 91 Q CB 0.358 29.045 28.738 -0.085 0.000 1.099 91 Q HN 0.475 nan 8.270 nan 0.000 0.501 92 Y N -0.773 119.389 120.300 -0.230 0.000 2.468 92 Y HA 0.388 4.938 4.550 0.001 0.000 0.342 92 Y C -0.914 174.774 175.900 -0.353 0.000 1.021 92 Y CA -0.972 57.023 58.100 -0.175 0.000 1.079 92 Y CB 1.308 39.605 38.460 -0.271 0.000 1.226 92 Y HN -0.018 nan 8.280 nan 0.000 0.460 93 W N 2.246 123.669 121.300 0.204 0.000 2.900 93 W HA 0.471 5.132 4.660 0.001 0.000 0.336 93 W C -1.549 175.093 176.519 0.205 0.000 1.064 93 W CA -1.188 56.268 57.345 0.185 0.000 1.237 93 W CB 0.632 30.172 29.460 0.134 0.000 1.391 93 W HN 0.363 nan 8.180 nan 0.000 0.468 94 Y N 3.201 123.777 120.300 0.460 0.000 2.526 94 Y HA 0.237 4.787 4.550 0.001 0.000 0.330 94 Y C 0.715 176.810 175.900 0.325 0.000 1.156 94 Y CA 0.039 58.374 58.100 0.392 0.000 1.419 94 Y CB 0.382 39.009 38.460 0.279 0.000 1.250 94 Y HN 0.110 nan 8.280 nan 0.000 0.540 95 L N 6.162 127.635 121.223 0.416 0.000 2.301 95 L HA 0.426 4.767 4.340 0.001 0.000 0.278 95 L C -0.960 175.982 176.870 0.121 0.000 1.022 95 L CA -0.287 54.602 54.840 0.082 0.000 0.854 95 L CB 0.484 42.299 42.059 -0.408 0.000 1.226 95 L HN 0.507 nan 8.230 nan 0.000 0.429 96 L N 3.867 125.175 121.223 0.141 0.000 2.325 96 L HA 0.523 4.864 4.340 0.001 0.000 0.281 96 L C -0.381 176.559 176.870 0.115 0.000 1.004 96 L CA -0.299 54.625 54.840 0.141 0.000 0.823 96 L CB 2.137 44.289 42.059 0.156 0.000 1.236 96 L HN 0.591 nan 8.230 nan 0.000 0.415 97 Q N 1.766 121.607 119.800 0.069 0.000 2.342 97 Q HA 0.265 4.606 4.340 0.001 0.000 0.267 97 Q C -1.317 174.712 176.000 0.048 0.000 1.038 97 Q CA -0.801 55.017 55.803 0.026 0.000 0.832 97 Q CB 2.668 31.381 28.738 -0.042 0.000 1.323 97 Q HN 0.571 nan 8.270 nan 0.000 0.448 98 D N 1.638 122.033 120.400 -0.009 0.000 2.317 98 D HA 0.002 4.643 4.640 0.001 0.000 0.252 98 D C 0.381 176.686 176.300 0.008 0.000 1.174 98 D CA -0.006 53.992 54.000 -0.003 0.000 0.866 98 D CB 0.595 41.323 40.800 -0.121 0.000 1.127 98 D HN 0.585 nan 8.370 nan 0.000 0.467 99 Y N 4.373 124.650 120.300 -0.038 0.000 2.128 99 Y HA -0.184 4.366 4.550 0.001 0.000 0.284 99 Y C 1.362 177.238 175.900 -0.039 0.000 1.154 99 Y CA 1.789 59.869 58.100 -0.033 0.000 1.149 99 Y CB -0.127 38.323 38.460 -0.017 0.000 0.976 99 Y HN 0.573 nan 8.280 nan 0.000 0.505 100 I N -0.600 119.879 120.570 -0.152 0.000 2.339 100 I HA -0.206 3.965 4.170 0.001 0.000 0.245 100 I C 2.592 178.591 176.117 -0.197 0.000 1.096 100 I CA 1.277 62.438 61.300 -0.232 0.000 1.408 100 I CB -0.532 37.441 38.000 -0.044 0.000 1.092 100 I HN 0.299 nan 8.210 nan 0.000 0.423 101 S N 0.520 116.126 115.700 -0.157 0.000 2.453 101 S HA -0.092 4.378 4.470 0.001 0.000 0.231 101 S C 1.276 175.768 174.600 -0.179 0.000 1.005 101 S CA 0.087 58.185 58.200 -0.169 0.000 0.949 101 S CB 0.011 63.081 63.200 -0.216 0.000 0.774 101 S HN 0.353 nan 8.310 nan 0.000 0.510 102 R N 0.051 120.438 120.500 -0.188 0.000 3.994 102 R HA -0.155 4.186 4.340 0.001 0.000 0.403 102 R C -0.861 175.349 176.300 -0.150 0.000 1.126 102 R CA 1.027 57.039 56.100 -0.146 0.000 1.143 102 R CB -3.279 26.962 30.300 -0.098 0.000 1.695 102 R HN 0.708 nan 8.270 nan 0.000 0.555 103 N N 0.580 119.099 118.700 -0.302 0.000 2.479 103 N HA 0.289 5.029 4.740 0.001 0.000 0.257 103 N C -0.299 175.052 175.510 -0.266 0.000 1.232 103 N CA 0.111 52.899 53.050 -0.435 0.000 0.920 103 N CB 0.869 38.635 38.487 -1.203 0.000 1.105 103 N HN -0.113 nan 8.380 nan 0.000 0.444 104 V N 2.921 122.897 119.914 0.103 0.000 2.709 104 V HA 0.386 4.507 4.120 0.001 0.000 0.308 104 V C 0.083 176.501 176.094 0.541 0.000 1.062 104 V CA -0.890 61.557 62.300 0.245 0.000 0.901 104 V CB 1.500 33.377 31.823 0.089 0.000 1.003 104 V HN 0.515 nan 8.190 nan 0.000 0.425 105 I N 2.125 122.968 120.570 0.455 0.000 2.488 105 I HA 0.666 4.837 4.170 0.001 0.000 0.299 105 I C -1.089 175.200 176.117 0.285 0.000 0.984 105 I CA -0.543 60.985 61.300 0.381 0.000 1.250 105 I CB 1.311 39.456 38.000 0.243 0.000 1.389 105 I HN 0.359 nan 8.210 nan 0.000 0.488 106 L N 6.344 127.721 121.223 0.258 0.000 2.277 106 L HA 0.499 4.839 4.340 0.001 0.000 0.284 106 L C 0.079 177.225 176.870 0.461 0.000 1.028 106 L CA -0.042 54.941 54.840 0.239 0.000 0.835 106 L CB 0.860 42.823 42.059 -0.159 0.000 1.215 106 L HN 0.623 nan 8.230 nan 0.000 0.425 107 R N 2.696 123.507 120.500 0.518 0.000 2.295 107 R HA 0.299 4.639 4.340 0.001 0.000 0.324 107 R C -0.153 176.415 176.300 0.447 0.000 0.968 107 R CA -0.528 55.825 56.100 0.421 0.000 0.837 107 R CB 0.752 31.238 30.300 0.311 0.000 1.133 107 R HN 0.603 nan 8.270 nan 0.000 0.450 108 N N 3.405 122.188 118.700 0.139 0.000 2.483 108 N HA -0.121 4.619 4.740 0.001 0.000 0.264 108 N C 0.454 175.962 175.510 -0.004 0.000 1.197 108 N CA 0.312 53.206 53.050 -0.261 0.000 0.927 108 N CB 0.610 38.723 38.487 -0.623 0.000 1.065 108 N HN 0.638 nan 8.380 nan 0.000 0.461 109 Y N 4.331 124.544 120.300 -0.144 0.000 2.242 109 Y HA -0.170 4.381 4.550 0.001 0.000 0.291 109 Y C 2.503 178.421 175.900 0.031 0.000 1.137 109 Y CA 1.661 59.726 58.100 -0.057 0.000 1.181 109 Y CB 0.029 38.357 38.460 -0.219 0.000 0.989 109 Y HN 0.683 nan 8.280 nan 0.000 0.527 110 M N -0.009 119.636 119.600 0.074 0.000 2.159 110 M HA -0.215 4.265 4.480 0.001 0.000 0.263 110 M C -0.100 176.253 176.300 0.088 0.000 1.063 110 M CA 2.054 57.422 55.300 0.113 0.000 1.110 110 M CB -0.068 32.719 32.600 0.311 0.000 1.374 110 M HN 0.339 nan 8.290 nan 0.000 0.411 111 N N -0.450 118.271 118.700 0.034 0.000 2.685 111 N HA 0.243 4.983 4.740 0.001 0.000 0.252 111 N C -2.392 173.037 175.510 -0.134 0.000 1.261 111 N CA -1.243 51.773 53.050 -0.056 0.000 0.768 111 N CB 1.377 39.837 38.487 -0.044 0.000 1.304 111 N HN -0.080 nan 8.380 nan 0.000 0.536 112 P HA -0.063 nan 4.420 nan 0.000 0.239 112 P C 0.341 177.595 177.300 -0.076 0.000 1.184 112 P CA 0.664 63.742 63.100 -0.038 0.000 0.760 112 P CB 0.207 31.887 31.700 -0.034 0.000 0.884 113 N N -0.067 118.576 118.700 -0.095 0.000 2.364 113 N HA -0.057 4.684 4.740 0.001 0.000 0.183 113 N C 0.721 176.163 175.510 -0.113 0.000 1.022 113 N CA 0.741 53.735 53.050 -0.093 0.000 0.883 113 N CB -0.108 38.330 38.487 -0.082 0.000 0.965 113 N HN 0.315 nan 8.380 nan 0.000 0.438 114 L N 1.535 122.653 121.223 -0.176 0.000 2.289 114 L HA 0.369 4.710 4.340 0.001 0.000 0.285 114 L C 0.084 176.896 176.870 -0.097 0.000 1.049 114 L CA -0.793 53.912 54.840 -0.225 0.000 0.804 114 L CB 1.726 43.466 42.059 -0.532 0.000 1.195 114 L HN -0.187 nan 8.230 nan 0.000 0.428 115 V N 1.260 121.165 119.914 -0.016 0.000 2.960 115 V HA 0.513 4.634 4.120 0.001 0.000 0.315 115 V C -0.322 175.868 176.094 0.160 0.000 1.087 115 V CA -1.183 61.191 62.300 0.125 0.000 0.982 115 V CB 2.089 33.972 31.823 0.100 0.000 1.039 115 V HN 0.563 nan 8.190 nan 0.000 0.437 116 L N 2.516 123.883 121.223 0.239 0.000 2.490 116 L HA 0.407 4.747 4.340 0.001 0.000 0.274 116 L C 0.056 177.108 176.870 0.304 0.000 1.201 116 L CA 1.077 56.017 54.840 0.168 0.000 0.869 116 L CB 0.550 42.505 42.059 -0.173 0.000 1.123 116 L HN 1.060 nan 8.230 nan 0.000 0.484 117 Q N 3.482 123.430 119.800 0.247 0.000 2.359 117 Q HA 0.376 4.716 4.340 0.001 0.000 0.274 117 Q C -1.896 174.229 176.000 0.208 0.000 1.074 117 Q CA -0.908 54.984 55.803 0.148 0.000 0.810 117 Q CB 1.879 30.607 28.738 -0.016 0.000 1.342 117 Q HN 0.626 nan 8.270 nan 0.000 0.427 118 Y N 1.422 121.782 120.300 0.099 0.000 2.360 118 Y HA 0.613 5.164 4.550 0.001 0.000 0.337 118 Y C -0.628 175.279 175.900 0.011 0.000 1.039 118 Y CA -1.002 57.141 58.100 0.071 0.000 1.109 118 Y CB 0.895 39.383 38.460 0.048 0.000 1.201 118 Y HN 0.438 nan 8.280 nan 0.000 0.458 119 N N 1.332 120.112 118.700 0.133 0.000 2.458 119 N HA 0.190 4.931 4.740 0.001 0.000 0.271 119 N C 0.703 176.280 175.510 0.112 0.000 1.210 119 N CA -0.254 52.832 53.050 0.060 0.000 0.978 119 N CB 1.344 39.865 38.487 0.055 0.000 1.206 119 N HN 0.835 nan 8.380 nan 0.000 0.536 120 T N -0.064 114.526 114.554 0.060 0.000 2.849 120 T HA -0.159 4.191 4.350 0.001 0.000 0.270 120 T C 0.820 175.554 174.700 0.057 0.000 1.066 120 T CA 1.415 63.550 62.100 0.059 0.000 1.130 120 T CB -0.291 68.594 68.868 0.027 0.000 0.864 120 T HN 0.627 nan 8.240 nan 0.000 0.481 121 D N 0.471 120.907 120.400 0.059 0.000 2.349 121 D HA -0.010 4.630 4.640 0.001 0.000 0.224 121 D C 0.233 176.577 176.300 0.074 0.000 1.029 121 D CA 0.154 54.187 54.000 0.055 0.000 0.879 121 D CB -0.282 40.550 40.800 0.053 0.000 0.906 121 D HN 0.138 nan 8.370 nan 0.000 0.528 122 D N -0.606 119.853 120.400 0.099 0.000 3.006 122 D HA -0.146 4.494 4.640 0.001 0.000 0.205 122 D C -0.149 176.239 176.300 0.147 0.000 1.075 122 D CA 1.376 55.448 54.000 0.119 0.000 1.000 122 D CB -2.001 38.848 40.800 0.082 0.000 1.097 122 D HN 0.572 nan 8.370 nan 0.000 0.426 123 T N -1.525 113.110 114.554 0.136 0.000 2.849 123 T HA 0.593 4.944 4.350 0.001 0.000 0.284 123 T C 0.580 175.375 174.700 0.157 0.000 1.004 123 T CA -0.732 61.450 62.100 0.136 0.000 1.021 123 T CB 1.732 70.667 68.868 0.112 0.000 1.013 123 T HN 0.098 nan 8.240 nan 0.000 0.527 124 L N 1.411 122.722 121.223 0.147 0.000 2.329 124 L HA 0.761 5.101 4.340 0.001 0.000 0.279 124 L C -0.405 176.549 176.870 0.140 0.000 1.014 124 L CA -0.809 54.123 54.840 0.153 0.000 0.814 124 L CB 1.643 43.768 42.059 0.110 0.000 1.257 124 L HN 0.661 nan 8.230 nan 0.000 0.424 125 I N 1.720 122.374 120.570 0.140 0.000 3.095 125 I HA 0.610 4.780 4.170 0.001 0.000 0.310 125 I C -0.949 175.244 176.117 0.127 0.000 1.196 125 I CA -0.697 60.685 61.300 0.136 0.000 0.985 125 I CB 2.684 40.745 38.000 0.102 0.000 1.250 125 I HN 0.297 nan 8.210 nan 0.000 0.446 126 V N 1.598 121.575 119.914 0.105 0.000 2.612 126 V HA 0.956 5.077 4.120 0.001 0.000 0.301 126 V C -0.458 175.614 176.094 -0.038 0.000 1.046 126 V CA -0.209 62.090 62.300 -0.001 0.000 0.946 126 V CB 1.316 33.006 31.823 -0.223 0.000 1.003 126 V HN 0.802 nan 8.190 nan 0.000 0.459 127 S N 2.192 117.856 115.700 -0.060 0.000 2.550 127 S HA 0.661 5.131 4.470 0.001 0.000 0.270 127 S C -0.138 174.417 174.600 -0.076 0.000 1.145 127 S CA 0.033 58.200 58.200 -0.056 0.000 0.852 127 S CB 1.888 65.065 63.200 -0.039 0.000 1.119 127 S HN 1.781 nan 8.310 nan 0.000 0.465 128 T N 1.433 115.946 114.554 -0.069 0.000 2.795 128 T HA 0.350 4.701 4.350 0.001 0.000 0.314 128 T C 0.034 174.692 174.700 -0.070 0.000 1.069 128 T CA -0.253 61.806 62.100 -0.069 0.000 1.071 128 T CB -0.015 68.820 68.868 -0.055 0.000 0.988 128 T HN 0.700 nan 8.240 nan 0.000 0.543 129 Q N 0.987 120.743 119.800 -0.073 0.000 2.261 129 Q HA 0.511 4.851 4.340 0.001 0.000 0.252 129 Q C 0.481 176.422 176.000 -0.097 0.000 0.915 129 Q CA -0.665 55.085 55.803 -0.090 0.000 0.915 129 Q CB 1.358 30.045 28.738 -0.086 0.000 1.204 129 Q HN 0.940 nan 8.270 nan 0.000 0.421 130 T N -1.646 112.832 114.554 -0.126 0.000 2.773 130 T HA 0.313 4.664 4.350 0.001 0.000 0.278 130 T C 0.167 174.774 174.700 -0.155 0.000 1.011 130 T CA -0.897 61.131 62.100 -0.121 0.000 1.014 130 T CB 0.791 69.590 68.868 -0.115 0.000 1.293 130 T HN 0.541 nan 8.240 nan 0.000 0.554 131 N N 0.160 118.786 118.700 -0.124 0.000 2.383 131 N HA 0.180 4.920 4.740 0.001 0.000 0.192 131 N C 0.271 175.705 175.510 -0.128 0.000 1.141 131 N CA -0.168 52.812 53.050 -0.118 0.000 0.851 131 N CB 0.344 38.794 38.487 -0.062 0.000 0.976 131 N HN 0.534 nan 8.380 nan 0.000 0.465 132 S N 1.237 116.842 115.700 -0.159 0.000 2.565 132 S HA 0.045 4.515 4.470 0.001 0.000 0.274 132 S C 1.214 175.703 174.600 -0.185 0.000 1.309 132 S CA -0.804 57.306 58.200 -0.150 0.000 1.043 132 S CB 0.467 63.564 63.200 -0.171 0.000 0.939 132 S HN 0.406 nan 8.310 nan 0.000 0.504 133 N N 4.004 122.648 118.700 -0.093 0.000 2.573 133 N HA -0.168 4.572 4.740 0.001 0.000 0.187 133 N C 0.913 176.320 175.510 -0.172 0.000 1.107 133 N CA 1.284 54.327 53.050 -0.012 0.000 0.918 133 N CB -1.038 37.514 38.487 0.108 0.000 0.966 133 N HN 0.852 nan 8.380 nan 0.000 0.448 134 N N -0.719 117.725 118.700 -0.427 0.000 2.521 134 N HA -0.097 4.644 4.740 0.001 0.000 0.188 134 N C 0.632 175.630 175.510 -0.853 0.000 1.146 134 N CA 0.136 52.544 53.050 -1.069 0.000 0.893 134 N CB -0.076 37.864 38.487 -0.912 0.000 0.975 134 N HN 0.389 nan 8.380 nan 0.000 0.451 135 Q N -0.314 119.221 119.800 -0.441 0.000 2.217 135 Q HA 0.257 4.598 4.340 0.001 0.000 0.217 135 Q C -0.770 175.178 176.000 -0.086 0.000 0.844 135 Q CA -0.151 55.511 55.803 -0.235 0.000 0.957 135 Q CB 0.714 29.311 28.738 -0.234 0.000 1.127 135 Q HN 0.327 nan 8.270 nan 0.000 0.503 136 F N 0.458 120.323 119.950 -0.142 0.000 2.443 136 F HA 0.468 4.995 4.527 0.001 0.000 0.335 136 F C -0.309 175.397 175.800 -0.158 0.000 1.104 136 F CA -1.125 56.868 58.000 -0.011 0.000 1.013 136 F CB 1.043 40.050 39.000 0.012 0.000 1.136 136 F HN -0.124 nan 8.300 nan 0.000 0.470 137 F N 1.945 122.120 119.950 0.375 0.000 2.593 137 F HA 0.510 5.037 4.527 0.001 0.000 0.320 137 F C -0.353 175.547 175.800 0.168 0.000 1.060 137 F CA -0.995 57.120 58.000 0.191 0.000 0.940 137 F CB 2.008 41.069 39.000 0.102 0.000 1.268 137 F HN 0.196 nan 8.300 nan 0.000 0.475 138 K N 1.150 121.705 120.400 0.259 0.000 2.203 138 K HA 0.624 4.945 4.320 0.001 0.000 0.251 138 K C -1.743 174.966 176.600 0.181 0.000 0.944 138 K CA -0.738 55.683 56.287 0.224 0.000 0.829 138 K CB 1.815 34.383 32.500 0.113 0.000 1.125 138 K HN 0.358 nan 8.250 nan 0.000 0.430 139 F N 0.485 120.462 119.950 0.045 0.000 2.493 139 F HA 0.315 4.843 4.527 0.001 0.000 0.329 139 F C -0.235 175.710 175.800 0.242 0.000 1.126 139 F CA -0.464 57.566 58.000 0.051 0.000 0.937 139 F CB 2.206 41.037 39.000 -0.281 0.000 1.146 139 F HN 0.270 nan 8.300 nan 0.000 0.442 140 S N 3.054 119.081 115.700 0.544 0.000 2.605 140 S HA 0.221 4.691 4.470 0.001 0.000 0.308 140 S C -0.689 174.195 174.600 0.473 0.000 1.113 140 S CA -0.956 57.537 58.200 0.489 0.000 1.049 140 S CB 1.213 64.671 63.200 0.429 0.000 1.001 140 S HN 0.593 nan 8.310 nan 0.000 0.480 141 N N 1.785 120.650 118.700 0.275 0.000 2.452 141 N HA 0.008 4.749 4.740 0.001 0.000 0.266 141 N C 0.929 176.446 175.510 0.012 0.000 1.209 141 N CA -0.071 52.897 53.050 -0.136 0.000 0.929 141 N CB 0.598 38.985 38.487 -0.167 0.000 1.063 141 N HN 0.616 nan 8.380 nan 0.000 0.472 142 C N 3.881 123.079 119.300 -0.169 0.000 2.432 142 C HA -0.090 4.370 4.460 0.001 0.000 0.277 142 C C 2.681 177.740 174.990 0.114 0.000 1.249 142 C CA 0.255 59.204 59.018 -0.115 0.000 1.725 142 C CB -0.888 26.689 27.740 -0.272 0.000 2.028 142 C HN 0.777 nan 8.230 nan 0.000 0.477 143 I N -0.735 119.851 120.570 0.026 0.000 2.252 143 I HA -0.207 3.963 4.170 0.001 0.000 0.245 143 I C 2.462 178.667 176.117 0.146 0.000 1.102 143 I CA 1.648 62.975 61.300 0.045 0.000 1.385 143 I CB -0.515 37.418 38.000 -0.112 0.000 1.064 143 I HN 0.366 nan 8.210 nan 0.000 0.414 144 Y N 1.640 121.996 120.300 0.094 0.000 2.181 144 Y HA -0.321 4.230 4.550 0.001 0.000 0.288 144 Y C 2.593 178.562 175.900 0.115 0.000 1.146 144 Y CA 2.083 60.261 58.100 0.130 0.000 1.164 144 Y CB -0.118 38.325 38.460 -0.029 0.000 0.982 144 Y HN 0.162 nan 8.280 nan 0.000 0.515 145 E N -0.124 120.211 120.200 0.225 0.000 2.058 145 E HA -0.258 4.092 4.350 0.001 0.000 0.194 145 E C 2.185 178.838 176.600 0.089 0.000 0.997 145 E CA 1.288 57.788 56.400 0.166 0.000 0.801 145 E CB -0.309 29.582 29.700 0.319 0.000 0.746 145 E HN 0.572 nan 8.360 nan 0.000 0.450 146 A N 0.164 123.064 122.820 0.132 0.000 1.930 146 A HA 0.012 4.333 4.320 0.001 0.000 0.215 146 A C 1.978 179.587 177.584 0.042 0.000 1.176 146 A CA 0.774 52.882 52.037 0.118 0.000 0.632 146 A CB -0.048 19.067 19.000 0.191 0.000 0.819 146 A HN 0.291 nan 8.150 nan 0.000 0.445 147 L N -1.341 119.879 121.223 -0.005 0.000 2.642 147 L HA 0.158 4.499 4.340 0.001 0.000 0.233 147 L C 0.450 177.289 176.870 -0.051 0.000 1.077 147 L CA -0.290 54.515 54.840 -0.058 0.000 0.879 147 L CB -0.239 41.721 42.059 -0.166 0.000 1.151 147 L HN 0.245 nan 8.230 nan 0.000 0.495 148 N N 1.641 120.283 118.700 -0.097 0.000 2.454 148 N HA -0.061 4.679 4.740 0.001 0.000 0.260 148 N C 0.353 175.843 175.510 -0.033 0.000 1.218 148 N CA 0.565 53.568 53.050 -0.078 0.000 0.904 148 N CB 0.092 38.284 38.487 -0.492 0.000 1.065 148 N HN 0.074 nan 8.380 nan 0.000 0.462 149 N N 0.649 119.389 118.700 0.066 0.000 2.741 149 N HA -0.208 4.533 4.740 0.001 0.000 0.251 149 N C -1.110 174.429 175.510 0.049 0.000 1.112 149 N CA 0.703 53.795 53.050 0.070 0.000 0.750 149 N CB -0.599 37.918 38.487 0.051 0.000 1.119 149 N HN 0.569 nan 8.380 nan 0.000 0.561 150 R N 0.815 121.339 120.500 0.041 0.000 2.540 150 R HA 0.334 4.675 4.340 0.001 0.000 0.287 150 R C 0.263 176.593 176.300 0.050 0.000 0.980 150 R CA -0.746 55.374 56.100 0.034 0.000 0.966 150 R CB 0.680 30.990 30.300 0.016 0.000 1.106 150 R HN 0.076 nan 8.270 nan 0.000 0.480 151 N N 0.920 119.650 118.700 0.050 0.000 2.422 151 N HA 0.167 4.908 4.740 0.001 0.000 0.264 151 N C -1.123 174.434 175.510 0.079 0.000 1.063 151 N CA -0.024 53.063 53.050 0.063 0.000 0.959 151 N CB 0.447 38.960 38.487 0.044 0.000 1.087 151 N HN 0.394 nan 8.380 nan 0.000 0.483 152 C N 2.523 121.894 119.300 0.119 0.000 2.779 152 C HA 0.608 5.068 4.460 0.001 0.000 0.314 152 C C -0.352 174.784 174.990 0.243 0.000 1.231 152 C CA -1.025 58.071 59.018 0.129 0.000 1.652 152 C CB 1.726 29.502 27.740 0.060 0.000 2.198 152 C HN 0.719 nan 8.230 nan 0.000 0.483 153 K N 0.925 121.463 120.400 0.230 0.000 2.207 153 K HA 0.858 5.179 4.320 0.001 0.000 0.255 153 K C -1.915 174.889 176.600 0.340 0.000 0.941 153 K CA -0.516 56.001 56.287 0.383 0.000 0.825 153 K CB 1.199 33.848 32.500 0.249 0.000 1.119 153 K HN 0.429 nan 8.250 nan 0.000 0.430 154 L N 2.749 124.233 121.223 0.435 0.000 2.372 154 L HA 0.293 4.633 4.340 0.001 0.000 0.273 154 L C -0.555 176.466 176.870 0.252 0.000 0.989 154 L CA -0.271 54.712 54.840 0.238 0.000 0.841 154 L CB 1.843 43.894 42.059 -0.013 0.000 1.225 154 L HN 0.649 nan 8.230 nan 0.000 0.414 155 Q N 0.818 120.613 119.800 -0.009 0.000 2.259 155 Q HA 0.375 4.715 4.340 0.001 0.000 0.249 155 Q C 0.227 176.153 176.000 -0.124 0.000 0.914 155 Q CA -0.408 55.186 55.803 -0.348 0.000 0.904 155 Q CB 1.649 30.088 28.738 -0.497 0.000 1.213 155 Q HN 0.543 nan 8.270 nan 0.000 0.428 156 T N 0.663 115.036 114.554 -0.303 0.000 2.919 156 T HA -0.049 4.302 4.350 0.001 0.000 0.302 156 T C 1.003 175.434 174.700 -0.449 0.000 1.031 156 T CA -0.252 61.444 62.100 -0.674 0.000 1.127 156 T CB 0.938 69.403 68.868 -0.671 0.000 0.952 156 T HN 0.660 nan 8.240 nan 0.000 0.540 157 Q N 3.327 122.850 119.800 -0.462 0.000 2.297 157 Q HA -0.005 4.336 4.340 0.001 0.000 0.208 157 Q C 1.830 177.684 176.000 -0.244 0.000 0.981 157 Q CA 1.537 57.167 55.803 -0.289 0.000 0.876 157 Q CB -0.567 28.021 28.738 -0.250 0.000 0.921 157 Q HN 0.875 nan 8.270 nan 0.000 0.446 158 L N -0.335 120.721 121.223 -0.278 0.000 2.131 158 L HA -0.049 4.291 4.340 0.001 0.000 0.210 158 L C 0.867 177.638 176.870 -0.166 0.000 1.092 158 L CA 0.809 55.527 54.840 -0.204 0.000 0.759 158 L CB -0.144 41.794 42.059 -0.202 0.000 0.903 158 L HN 0.226 nan 8.230 nan 0.000 0.435 159 N N -1.451 117.139 118.700 -0.183 0.000 2.554 159 N HA -0.007 4.733 4.740 0.001 0.000 0.271 159 N C 0.507 175.911 175.510 -0.177 0.000 1.081 159 N CA 0.430 53.392 53.050 -0.146 0.000 0.994 159 N CB 1.599 40.018 38.487 -0.113 0.000 1.641 159 N HN -0.083 nan 8.380 nan 0.000 0.511 160 S N 1.381 116.994 115.700 -0.145 0.000 2.469 160 S HA -0.120 4.351 4.470 0.001 0.000 0.238 160 S C 0.697 175.208 174.600 -0.147 0.000 0.998 160 S CA 1.109 59.212 58.200 -0.163 0.000 0.957 160 S CB 0.060 63.203 63.200 -0.094 0.000 0.764 160 S HN 0.564 nan 8.310 nan 0.000 0.514 161 D N 1.031 121.403 120.400 -0.047 0.000 2.755 161 D HA 0.246 4.886 4.640 0.001 0.000 0.257 161 D C -0.517 175.887 176.300 0.173 0.000 1.291 161 D CA -0.349 53.743 54.000 0.153 0.000 0.836 161 D CB 0.156 41.043 40.800 0.145 0.000 1.059 161 D HN 0.071 nan 8.370 nan 0.000 0.486 162 R N 0.685 121.162 120.500 -0.038 0.000 2.451 162 R HA 0.403 4.744 4.340 0.001 0.000 0.307 162 R C -1.060 175.228 176.300 -0.019 0.000 0.965 162 R CA -0.537 55.608 56.100 0.074 0.000 0.865 162 R CB 0.566 30.864 30.300 -0.003 0.000 1.174 162 R HN -0.001 nan 8.270 nan 0.000 0.455 163 F N 1.200 121.328 119.950 0.297 0.000 2.561 163 F HA 0.385 4.912 4.527 0.001 0.000 0.321 163 F C 0.431 176.466 175.800 0.393 0.000 1.065 163 F CA -1.303 56.922 58.000 0.375 0.000 0.934 163 F CB 1.197 40.498 39.000 0.502 0.000 1.215 163 F HN 0.201 nan 8.300 nan 0.000 0.471 164 L N 2.435 123.982 121.223 0.541 0.000 2.562 164 L HA 0.307 4.647 4.340 0.001 0.000 0.271 164 L C -0.463 176.743 176.870 0.560 0.000 1.167 164 L CA 0.830 55.856 54.840 0.310 0.000 0.917 164 L CB -0.448 41.474 42.059 -0.228 0.000 1.187 164 L HN 0.541 nan 8.230 nan 0.000 0.482 165 S N 4.784 120.769 115.700 0.476 0.000 2.619 165 S HA 0.327 4.797 4.470 0.001 0.000 0.280 165 S C -0.792 174.003 174.600 0.326 0.000 1.150 165 S CA -0.942 57.519 58.200 0.435 0.000 0.978 165 S CB 1.466 64.877 63.200 0.353 0.000 1.041 165 S HN 0.584 nan 8.310 nan 0.000 0.485 166 K N 2.580 123.139 120.400 0.265 0.000 2.451 166 K HA 0.080 4.400 4.320 0.001 0.000 0.280 166 K C 0.081 176.668 176.600 -0.023 0.000 1.020 166 K CA 0.042 56.400 56.287 0.118 0.000 1.008 166 K CB 0.235 32.738 32.500 0.005 0.000 0.917 166 K HN 0.655 nan 8.250 nan 0.000 0.478 167 N N 3.181 121.865 118.700 -0.027 0.000 2.441 167 N HA -0.039 4.701 4.740 0.001 0.000 0.251 167 N C -0.210 175.187 175.510 -0.189 0.000 1.242 167 N CA -0.372 52.597 53.050 -0.135 0.000 0.898 167 N CB 0.480 38.925 38.487 -0.070 0.000 1.100 167 N HN 0.443 nan 8.380 nan 0.000 0.443 168 L N 3.184 124.227 121.223 -0.301 0.000 2.499 168 L HA -0.040 4.301 4.340 0.001 0.000 0.273 168 L C 0.032 176.807 176.870 -0.158 0.000 1.195 168 L CA 0.663 55.349 54.840 -0.257 0.000 0.882 168 L CB -0.398 41.464 42.059 -0.330 0.000 1.133 168 L HN 0.860 nan 8.230 nan 0.000 0.483 169 N N 1.840 120.466 118.700 -0.123 0.000 2.714 169 N HA -0.221 4.520 4.740 0.001 0.000 0.250 169 N C -0.549 174.934 175.510 -0.044 0.000 1.117 169 N CA 0.898 53.902 53.050 -0.077 0.000 0.719 169 N CB -0.558 37.887 38.487 -0.071 0.000 1.081 169 N HN 0.631 nan 8.380 nan 0.000 0.557 170 S N -1.296 114.382 115.700 -0.037 0.000 2.570 170 S HA 0.324 4.794 4.470 0.001 0.000 0.270 170 S C 0.058 174.672 174.600 0.023 0.000 1.149 170 S CA -0.730 57.472 58.200 0.005 0.000 0.837 170 S CB 1.705 64.912 63.200 0.012 0.000 1.124 170 S HN 0.079 nan 8.310 nan 0.000 0.465 171 Q N 1.456 121.295 119.800 0.065 0.000 2.432 171 Q HA 0.274 4.614 4.340 0.001 0.000 0.205 171 Q C 0.315 176.395 176.000 0.134 0.000 0.945 171 Q CA 0.455 56.318 55.803 0.099 0.000 0.924 171 Q CB -0.247 28.571 28.738 0.134 0.000 1.016 171 Q HN 0.686 nan 8.270 nan 0.000 0.503 172 I N 1.525 122.166 120.570 0.118 0.000 2.634 172 I HA 0.033 4.203 4.170 0.001 0.000 0.284 172 I C 0.297 176.482 176.117 0.113 0.000 1.124 172 I CA -0.107 61.270 61.300 0.128 0.000 1.417 172 I CB 0.483 38.543 38.000 0.100 0.000 1.396 172 I HN -0.090 nan 8.210 nan 0.000 0.571 173 I N 6.769 127.421 120.570 0.136 0.000 2.377 173 I HA 0.410 4.580 4.170 0.001 0.000 0.293 173 I C -0.039 176.145 176.117 0.112 0.000 0.987 173 I CA -0.484 60.904 61.300 0.147 0.000 1.185 173 I CB 1.585 39.672 38.000 0.146 0.000 1.341 173 I HN 0.368 nan 8.210 nan 0.000 0.455 174 V N 3.919 123.921 119.914 0.146 0.000 3.156 174 V HA 0.577 4.697 4.120 0.001 0.000 0.310 174 V C -1.052 175.195 176.094 0.256 0.000 1.234 174 V CA -1.045 61.342 62.300 0.145 0.000 1.065 174 V CB 1.919 33.809 31.823 0.111 0.000 1.088 174 V HN 0.376 nan 8.190 nan 0.000 0.451 175 L N 2.195 123.568 121.223 0.250 0.000 2.350 175 L HA 0.605 4.945 4.340 0.001 0.000 0.275 175 L C -0.457 176.645 176.870 0.387 0.000 1.099 175 L CA -0.042 54.974 54.840 0.293 0.000 0.808 175 L CB 1.049 43.211 42.059 0.173 0.000 1.149 175 L HN 0.863 nan 8.230 nan 0.000 0.442 176 W N 3.298 124.740 121.300 0.236 0.000 3.296 176 W HA 0.278 4.939 4.660 0.001 0.000 0.314 176 W C -0.755 175.977 176.519 0.355 0.000 1.238 176 W CA -0.732 56.762 57.345 0.250 0.000 1.193 176 W CB 1.775 31.363 29.460 0.214 0.000 1.383 176 W HN 0.515 nan 8.180 nan 0.000 0.545 177 Q N 2.550 122.536 119.800 0.310 0.000 2.414 177 Q HA -0.121 4.220 4.340 0.001 0.000 0.288 177 Q C 0.313 176.607 176.000 0.491 0.000 1.086 177 Q CA 0.627 56.646 55.803 0.359 0.000 0.943 177 Q CB 1.063 29.870 28.738 0.115 0.000 1.282 177 Q HN 0.367 nan 8.270 nan 0.000 0.438 178 W N 2.971 124.323 121.300 0.086 0.000 2.397 178 W HA 0.008 4.669 4.660 0.001 0.000 0.327 178 W C -1.050 175.285 176.519 -0.306 0.000 1.421 178 W CA 0.063 57.290 57.345 -0.197 0.000 1.288 178 W CB 0.221 29.439 29.460 -0.403 0.000 1.312 178 W HN 0.707 nan 8.180 nan 0.000 0.559 179 F N 3.990 123.609 119.950 -0.552 0.000 2.775 179 F HA 0.025 4.552 4.527 0.001 0.000 0.313 179 F C 0.774 176.137 175.800 -0.728 0.000 1.121 179 F CA -0.271 57.464 58.000 -0.442 0.000 1.206 179 F CB -0.136 38.736 39.000 -0.213 0.000 1.052 179 F HN 0.293 nan 8.300 nan 0.000 0.524 180 D N 0.759 120.277 120.400 -1.471 0.000 2.911 180 D HA -0.222 4.418 4.640 0.001 0.000 0.227 180 D C 0.302 176.212 176.300 -0.649 0.000 1.164 180 D CA 0.772 54.152 54.000 -1.034 0.000 0.782 180 D CB -0.925 39.725 40.800 -0.249 0.000 1.094 180 D HN 0.176 nan 8.370 nan 0.000 0.425 181 S N -1.312 113.969 115.700 -0.698 0.000 2.580 181 S HA 0.397 4.867 4.470 0.001 0.000 0.274 181 S C 1.727 176.098 174.600 -0.382 0.000 1.329 181 S CA 0.332 58.277 58.200 -0.425 0.000 1.036 181 S CB 1.223 64.205 63.200 -0.364 0.000 0.919 181 S HN 0.361 nan 8.310 nan 0.000 0.515 182 S N 4.561 120.086 115.700 -0.291 0.000 2.442 182 S HA -0.091 4.379 4.470 0.001 0.000 0.236 182 S C 1.542 175.927 174.600 -0.359 0.000 1.007 182 S CA 0.605 58.638 58.200 -0.279 0.000 0.965 182 S CB -0.362 62.702 63.200 -0.227 0.000 0.773 182 S HN 0.809 nan 8.310 nan 0.000 0.504 183 R N 0.967 121.263 120.500 -0.341 0.000 2.285 183 R HA 0.081 4.422 4.340 0.001 0.000 0.213 183 R C 1.513 177.607 176.300 -0.343 0.000 1.068 183 R CA 1.066 56.957 56.100 -0.348 0.000 1.004 183 R CB -0.185 29.957 30.300 -0.264 0.000 0.873 183 R HN 0.640 nan 8.270 nan 0.000 0.467 184 Q N -0.074 119.543 119.800 -0.305 0.000 2.159 184 Q HA 0.154 4.495 4.340 0.001 0.000 0.217 184 Q C -0.592 175.413 176.000 0.008 0.000 0.818 184 Q CA 0.108 55.889 55.803 -0.037 0.000 1.008 184 Q CB 1.063 29.715 28.738 -0.142 0.000 1.148 184 Q HN 0.066 nan 8.270 nan 0.000 0.491 185 K N 0.411 120.568 120.400 -0.405 0.000 2.376 185 K HA 0.398 4.719 4.320 0.001 0.000 0.257 185 K C -1.576 174.711 176.600 -0.523 0.000 0.939 185 K CA -0.377 55.780 56.287 -0.217 0.000 0.809 185 K CB 1.387 33.821 32.500 -0.111 0.000 1.121 185 K HN -0.047 nan 8.250 nan 0.000 0.425 186 W N 1.394 122.703 121.300 0.014 0.000 2.554 186 W HA 0.235 4.896 4.660 0.001 0.000 0.324 186 W C -0.422 176.088 176.519 -0.015 0.000 1.018 186 W CA -0.645 56.686 57.345 -0.024 0.000 1.243 186 W CB 1.951 31.377 29.460 -0.056 0.000 1.345 186 W HN 0.314 nan 8.180 nan 0.000 0.441 187 T N 4.936 119.590 114.554 0.167 0.000 2.737 187 T HA 0.378 4.728 4.350 0.001 0.000 0.296 187 T C 0.172 174.984 174.700 0.187 0.000 0.922 187 T CA -0.239 61.944 62.100 0.137 0.000 1.079 187 T CB 0.195 69.120 68.868 0.094 0.000 0.892 187 T HN 0.150 nan 8.240 nan 0.000 0.514 188 I N 4.171 124.829 120.570 0.146 0.000 2.325 188 I HA 0.303 4.473 4.170 0.001 0.000 0.291 188 I C 0.397 176.665 176.117 0.253 0.000 1.019 188 I CA -0.305 61.087 61.300 0.154 0.000 1.302 188 I CB 0.736 38.731 38.000 -0.008 0.000 1.401 188 I HN 0.598 nan 8.210 nan 0.000 0.485 189 E N 5.725 126.154 120.200 0.382 0.000 2.275 189 E HA 0.255 4.605 4.350 0.001 0.000 0.270 189 E C -1.466 175.413 176.600 0.465 0.000 0.882 189 E CA -0.822 55.811 56.400 0.388 0.000 0.758 189 E CB 2.715 32.582 29.700 0.278 0.000 1.195 189 E HN 0.439 nan 8.360 nan 0.000 0.419 190 Y N 3.085 123.538 120.300 0.255 0.000 2.335 190 Y HA 0.140 4.691 4.550 0.001 0.000 0.331 190 Y C -0.082 175.840 175.900 0.037 0.000 1.094 190 Y CA -0.273 57.790 58.100 -0.061 0.000 1.253 190 Y CB 0.734 39.223 38.460 0.047 0.000 1.203 190 Y HN 0.461 nan 8.280 nan 0.000 0.508 191 N N 5.720 124.118 118.700 -0.504 0.000 2.457 191 N HA 0.031 4.771 4.740 0.001 0.000 0.250 191 N C 0.400 175.535 175.510 -0.624 0.000 0.982 191 N CA -0.166 52.682 53.050 -0.336 0.000 0.941 191 N CB 1.033 39.465 38.487 -0.092 0.000 1.120 191 N HN 0.840 nan 8.380 nan 0.000 0.505 192 E N 1.507 121.540 120.200 -0.279 0.000 2.085 192 E HA -0.181 4.169 4.350 0.001 0.000 0.194 192 E C 1.569 178.060 176.600 -0.181 0.000 0.994 192 E CA 1.709 58.024 56.400 -0.143 0.000 0.801 192 E CB -0.365 29.354 29.700 0.031 0.000 0.743 192 E HN 0.821 nan 8.360 nan 0.000 0.453 193 T N -0.360 114.085 114.554 -0.182 0.000 2.821 193 T HA -0.067 4.283 4.350 0.001 0.000 0.267 193 T C 1.637 176.192 174.700 -0.242 0.000 1.046 193 T CA 0.824 62.819 62.100 -0.174 0.000 1.139 193 T CB 0.121 68.899 68.868 -0.150 0.000 0.871 193 T HN -0.116 nan 8.240 nan 0.000 0.454 194 K N 1.080 121.262 120.400 -0.363 0.000 2.400 194 K HA 0.243 4.564 4.320 0.001 0.000 0.194 194 K C 0.999 177.411 176.600 -0.313 0.000 1.033 194 K CA 0.432 56.475 56.287 -0.408 0.000 1.021 194 K CB -0.210 31.871 32.500 -0.698 0.000 0.808 194 K HN 0.469 nan 8.250 nan 0.000 0.505 195 S N 0.316 115.785 115.700 -0.385 0.000 3.559 195 S HA -0.187 4.283 4.470 0.001 0.000 0.369 195 S C 0.011 174.443 174.600 -0.280 0.000 0.987 195 S CA 0.678 58.681 58.200 -0.329 0.000 1.187 195 S CB -1.375 61.812 63.200 -0.021 0.000 0.914 195 S HN 0.624 nan 8.310 nan 0.000 0.480 196 A N -0.274 122.232 122.820 -0.523 0.000 2.581 196 A HA 0.796 5.117 4.320 0.001 0.000 0.290 196 A C -1.395 176.074 177.584 -0.191 0.000 1.119 196 A CA -0.872 51.071 52.037 -0.157 0.000 0.670 196 A CB 0.876 19.919 19.000 0.072 0.000 1.280 196 A HN 0.258 nan 8.150 nan 0.000 0.425 197 Y N 0.248 120.709 120.300 0.267 0.000 2.457 197 Y HA 0.599 5.149 4.550 0.001 0.000 0.333 197 Y C 1.220 177.290 175.900 0.283 0.000 1.119 197 Y CA 0.281 58.548 58.100 0.277 0.000 1.143 197 Y CB 2.124 40.745 38.460 0.268 0.000 1.230 197 Y HN 0.792 nan 8.280 nan 0.000 0.469 198 T N -0.037 114.739 114.554 0.370 0.000 2.945 198 T HA 0.777 5.127 4.350 0.001 0.000 0.286 198 T C -1.138 173.760 174.700 0.331 0.000 1.025 198 T CA -0.852 61.413 62.100 0.274 0.000 1.039 198 T CB 1.185 70.067 68.868 0.024 0.000 1.068 198 T HN 0.351 nan 8.240 nan 0.000 0.497 199 L N 1.521 122.939 121.223 0.326 0.000 2.406 199 L HA 0.517 4.858 4.340 0.001 0.000 0.270 199 L C -0.042 177.114 176.870 0.476 0.000 0.982 199 L CA -0.489 54.523 54.840 0.287 0.000 0.843 199 L CB 1.872 43.911 42.059 -0.033 0.000 1.225 199 L HN 0.711 nan 8.230 nan 0.000 0.412 200 K N 2.617 123.234 120.400 0.362 0.000 2.263 200 K HA 0.362 4.682 4.320 0.001 0.000 0.272 200 K C -0.574 175.967 176.600 -0.099 0.000 1.033 200 K CA -0.524 55.768 56.287 0.009 0.000 0.884 200 K CB 1.155 33.582 32.500 -0.122 0.000 1.107 200 K HN 0.693 nan 8.250 nan 0.000 0.460 201 C N 4.402 123.499 119.300 -0.339 0.000 2.648 201 C HA 0.018 4.478 4.460 0.001 0.000 0.415 201 C C 1.854 176.536 174.990 -0.515 0.000 1.366 201 C CA 0.026 58.536 59.018 -0.846 0.000 1.756 201 C CB -0.066 27.198 27.740 -0.794 0.000 2.549 201 C HN 1.058 nan 8.230 nan 0.000 0.597 202 Q N 2.181 121.681 119.800 -0.501 0.000 2.170 202 Q HA -0.190 4.150 4.340 0.001 0.000 0.203 202 Q C 2.105 177.941 176.000 -0.274 0.000 0.976 202 Q CA 2.085 57.700 55.803 -0.312 0.000 0.858 202 Q CB -0.078 28.502 28.738 -0.263 0.000 0.907 202 Q HN 0.954 nan 8.270 nan 0.000 0.433 203 E N 0.265 120.274 120.200 -0.319 0.000 2.051 203 E HA -0.206 4.145 4.350 0.001 0.000 0.192 203 E C 0.851 177.332 176.600 -0.198 0.000 0.991 203 E CA 1.589 57.842 56.400 -0.244 0.000 0.799 203 E CB 0.129 29.679 29.700 -0.250 0.000 0.748 203 E HN 0.556 nan 8.360 nan 0.000 0.449 204 N N -1.296 117.277 118.700 -0.213 0.000 2.143 204 N HA 0.019 4.760 4.740 0.001 0.000 0.222 204 N C -0.572 174.832 175.510 -0.176 0.000 1.264 204 N CA 0.441 53.392 53.050 -0.164 0.000 0.897 204 N CB -0.335 38.072 38.487 -0.134 0.000 1.092 204 N HN 0.132 nan 8.380 nan 0.000 0.516 205 N N -0.450 118.112 118.700 -0.231 0.000 2.714 205 N HA -0.212 4.528 4.740 0.001 0.000 0.250 205 N C -0.851 174.405 175.510 -0.423 0.000 1.117 205 N CA 0.615 53.497 53.050 -0.279 0.000 0.719 205 N CB -0.688 37.701 38.487 -0.165 0.000 1.081 205 N HN 0.429 nan 8.380 nan 0.000 0.557 206 R N -0.526 119.741 120.500 -0.387 0.000 2.856 206 R HA 0.605 4.946 4.340 0.001 0.000 0.258 206 R C -0.918 175.168 176.300 -0.358 0.000 1.066 206 R CA -0.552 55.345 56.100 -0.339 0.000 1.045 206 R CB 0.901 31.162 30.300 -0.065 0.000 1.178 206 R HN 0.040 nan 8.270 nan 0.000 0.499 207 Y N 0.344 120.755 120.300 0.184 0.000 2.409 207 Y HA 0.283 4.833 4.550 0.001 0.000 0.339 207 Y C -0.135 175.947 175.900 0.303 0.000 1.033 207 Y CA -1.154 57.089 58.100 0.239 0.000 1.094 207 Y CB 1.137 39.692 38.460 0.158 0.000 1.210 207 Y HN 0.323 nan 8.280 nan 0.000 0.456 208 L N 3.461 124.948 121.223 0.439 0.000 2.700 208 L HA 0.107 4.447 4.340 0.001 0.000 0.272 208 L C -0.445 176.720 176.870 0.491 0.000 1.176 208 L CA 1.169 56.157 54.840 0.248 0.000 0.961 208 L CB -0.827 41.090 42.059 -0.237 0.000 1.249 208 L HN 0.702 nan 8.230 nan 0.000 0.487 209 T N 4.797 119.615 114.554 0.441 0.000 2.971 209 T HA 0.158 4.508 4.350 0.001 0.000 0.304 209 T C -1.232 173.697 174.700 0.383 0.000 1.038 209 T CA -0.423 61.907 62.100 0.383 0.000 1.007 209 T CB 0.708 69.712 68.868 0.226 0.000 1.055 209 T HN 0.547 nan 8.240 nan 0.000 0.451 210 W N 6.106 127.467 121.300 0.102 0.000 2.446 210 W HA 0.359 5.020 4.660 0.001 0.000 0.316 210 W C -1.163 175.318 176.519 -0.063 0.000 1.376 210 W CA -1.522 55.847 57.345 0.040 0.000 1.300 210 W CB -0.212 29.208 29.460 -0.067 0.000 1.351 210 W HN 0.381 nan 8.180 nan 0.000 0.530 211 I N 7.075 127.794 120.570 0.249 0.000 2.304 211 I HA 0.105 4.275 4.170 0.001 0.000 0.291 211 I C 0.306 176.356 176.117 -0.111 0.000 1.018 211 I CA -0.587 60.694 61.300 -0.032 0.000 1.260 211 I CB 0.675 38.700 38.000 0.041 0.000 1.390 211 I HN 0.286 nan 8.210 nan 0.000 0.475 212 Q N 6.776 126.345 119.800 -0.384 0.000 2.377 212 Q HA 0.311 4.652 4.340 0.001 0.000 0.249 212 Q C -0.496 175.373 176.000 -0.220 0.000 1.005 212 Q CA -0.272 55.250 55.803 -0.468 0.000 0.912 212 Q CB 0.845 29.127 28.738 -0.760 0.000 1.223 212 Q HN 0.771 nan 8.270 nan 0.000 0.459 213 N N -1.280 117.352 118.700 -0.114 0.000 3.387 213 N HA 0.007 4.747 4.740 0.001 0.000 0.294 213 N C 0.280 175.745 175.510 -0.074 0.000 1.519 213 N CA -0.230 52.761 53.050 -0.097 0.000 0.875 213 N CB -0.117 38.303 38.487 -0.111 0.000 1.657 213 N HN 0.161 nan 8.380 nan 0.000 0.527 214 S N -0.697 114.948 115.700 -0.093 0.000 2.419 214 S HA -0.161 4.310 4.470 0.001 0.000 0.233 214 S C 0.926 175.434 174.600 -0.154 0.000 1.016 214 S CA 1.487 59.637 58.200 -0.084 0.000 0.974 214 S CB -1.000 62.154 63.200 -0.076 0.000 0.786 214 S HN 0.606 nan 8.310 nan 0.000 0.492 215 N N 1.773 120.284 118.700 -0.315 0.000 2.300 215 N HA 0.071 4.811 4.740 0.001 0.000 0.179 215 N C -0.161 175.081 175.510 -0.447 0.000 1.016 215 N CA 0.556 53.227 53.050 -0.631 0.000 0.876 215 N CB -0.331 37.309 38.487 -1.412 0.000 0.979 215 N HN 0.501 nan 8.380 nan 0.000 0.432 216 N N -0.758 117.841 118.700 -0.168 0.000 2.721 216 N HA -0.218 4.522 4.740 0.001 0.000 0.249 216 N C -1.145 174.500 175.510 0.224 0.000 1.072 216 N CA 0.144 53.306 53.050 0.186 0.000 0.710 216 N CB -1.354 37.278 38.487 0.242 0.000 0.993 216 N HN 0.422 nan 8.380 nan 0.000 0.547 217 Y N -0.256 120.120 120.300 0.126 0.000 2.379 217 Y HA 0.233 4.784 4.550 0.001 0.000 0.337 217 Y C 1.431 177.455 175.900 0.208 0.000 1.238 217 Y CA -1.217 56.954 58.100 0.119 0.000 1.405 217 Y CB 0.521 39.029 38.460 0.080 0.000 1.310 217 Y HN -0.118 nan 8.280 nan 0.000 0.569 218 V N -0.024 120.106 119.914 0.360 0.000 2.607 218 V HA 0.423 4.544 4.120 0.001 0.000 0.289 218 V C -0.476 175.779 176.094 0.269 0.000 1.053 218 V CA -0.852 61.626 62.300 0.298 0.000 0.996 218 V CB 1.204 33.133 31.823 0.177 0.000 0.995 218 V HN 0.783 nan 8.190 nan 0.000 0.476 219 E N 1.471 121.833 120.200 0.270 0.000 2.416 219 E HA 0.488 4.838 4.350 0.001 0.000 0.273 219 E C -0.718 176.057 176.600 0.290 0.000 0.935 219 E CA -0.874 55.682 56.400 0.260 0.000 0.784 219 E CB 2.217 32.073 29.700 0.261 0.000 1.301 219 E HN 0.914 nan 8.360 nan 0.000 0.454 220 T N -0.712 114.009 114.554 0.278 0.000 2.834 220 T HA 0.292 4.643 4.350 0.001 0.000 0.298 220 T C -0.678 174.214 174.700 0.320 0.000 0.966 220 T CA -0.197 62.073 62.100 0.283 0.000 1.141 220 T CB 0.169 69.142 68.868 0.175 0.000 0.905 220 T HN 0.450 nan 8.240 nan 0.000 0.535 221 Y N 1.798 122.210 120.300 0.186 0.000 2.545 221 Y HA 0.435 4.985 4.550 0.001 0.000 0.348 221 Y C -0.277 175.746 175.900 0.205 0.000 1.002 221 Y CA -1.428 56.772 58.100 0.166 0.000 1.039 221 Y CB 1.757 40.316 38.460 0.165 0.000 1.271 221 Y HN 0.653 nan 8.280 nan 0.000 0.467 222 Q N 1.304 120.953 119.800 -0.251 0.000 2.479 222 Q HA 0.159 4.499 4.340 0.001 0.000 0.267 222 Q C -0.024 176.050 176.000 0.123 0.000 1.071 222 Q CA 0.023 55.778 55.803 -0.080 0.000 0.935 222 Q CB 0.307 28.906 28.738 -0.232 0.000 1.295 222 Q HN 0.545 nan 8.270 nan 0.000 0.476 223 S N 0.224 116.050 115.700 0.210 0.000 2.593 223 S HA 0.158 4.629 4.470 0.001 0.000 0.300 223 S C -0.253 174.383 174.600 0.059 0.000 1.267 223 S CA 0.519 58.764 58.200 0.076 0.000 1.065 223 S CB -0.178 63.071 63.200 0.081 0.000 0.807 223 S HN 0.554 nan 8.310 nan 0.000 0.499 224 T N 2.631 117.222 114.554 0.063 0.000 2.894 224 T HA 0.332 4.683 4.350 0.001 0.000 0.309 224 T C -0.117 174.695 174.700 0.187 0.000 1.208 224 T CA -0.776 61.404 62.100 0.133 0.000 1.016 224 T CB 1.239 70.247 68.868 0.234 0.000 1.192 224 T HN 0.530 nan 8.240 nan 0.000 0.491 225 D N 1.349 121.842 120.400 0.154 0.000 2.355 225 D HA 0.103 4.744 4.640 0.001 0.000 0.218 225 D C 0.809 177.198 176.300 0.149 0.000 1.004 225 D CA 0.441 54.523 54.000 0.137 0.000 0.880 225 D CB 0.211 41.028 40.800 0.027 0.000 0.911 225 D HN 0.382 nan 8.370 nan 0.000 0.528 226 S N 0.346 116.144 115.700 0.164 0.000 2.537 226 S HA 0.061 4.531 4.470 0.001 0.000 0.286 226 S C 1.683 176.392 174.600 0.181 0.000 1.299 226 S CA -0.475 57.785 58.200 0.101 0.000 1.067 226 S CB 0.445 63.675 63.200 0.049 0.000 0.864 226 S HN 0.109 nan 8.310 nan 0.000 0.494 227 L N 5.529 126.800 121.223 0.081 0.000 2.261 227 L HA -0.161 4.179 4.340 0.001 0.000 0.216 227 L C 2.085 178.999 176.870 0.072 0.000 1.114 227 L CA 1.074 55.976 54.840 0.104 0.000 0.777 227 L CB -0.778 41.277 42.059 -0.007 0.000 0.910 227 L HN 0.813 nan 8.230 nan 0.000 0.440 228 I N -2.569 117.995 120.570 -0.010 0.000 2.657 228 I HA -0.288 3.882 4.170 0.001 0.000 0.261 228 I C 2.216 178.250 176.117 -0.138 0.000 1.212 228 I CA 1.376 62.633 61.300 -0.071 0.000 1.453 228 I CB -0.425 37.485 38.000 -0.150 0.000 1.092 228 I HN 0.314 nan 8.210 nan 0.000 0.452 229 Q N -0.233 119.492 119.800 -0.124 0.000 2.319 229 Q HA 0.182 4.523 4.340 0.001 0.000 0.202 229 Q C -0.610 175.075 176.000 -0.525 0.000 0.896 229 Q CA -0.147 55.514 55.803 -0.236 0.000 0.942 229 Q CB 0.356 28.915 28.738 -0.300 0.000 1.083 229 Q HN 0.584 nan 8.270 nan 0.000 0.510 230 Y N -1.008 119.120 120.300 -0.286 0.000 2.409 230 Y HA 0.437 4.987 4.550 0.001 0.000 0.339 230 Y C -1.120 174.545 175.900 -0.392 0.000 1.033 230 Y CA -0.841 57.158 58.100 -0.169 0.000 1.094 230 Y CB 1.072 39.466 38.460 -0.111 0.000 1.210 230 Y HN 0.017 nan 8.280 nan 0.000 0.456 231 W N 2.094 123.533 121.300 0.231 0.000 2.839 231 W HA 0.325 4.985 4.660 0.001 0.000 0.334 231 W C -0.411 176.276 176.519 0.280 0.000 1.064 231 W CA -0.883 56.578 57.345 0.193 0.000 1.236 231 W CB 1.238 30.752 29.460 0.089 0.000 1.405 231 W HN 0.420 nan 8.180 nan 0.000 0.478 232 N N 4.371 123.344 118.700 0.456 0.000 2.448 232 N HA 0.180 4.921 4.740 0.001 0.000 0.250 232 N C -0.622 175.157 175.510 0.448 0.000 1.136 232 N CA -0.091 53.219 53.050 0.434 0.000 0.953 232 N CB 0.354 39.032 38.487 0.319 0.000 1.251 232 N HN 0.481 nan 8.380 nan 0.000 0.502 233 I N 2.895 123.702 120.570 0.394 0.000 2.379 233 I HA 0.097 4.267 4.170 0.001 0.000 0.290 233 I C 0.334 176.550 176.117 0.165 0.000 1.063 233 I CA -0.195 61.197 61.300 0.154 0.000 1.351 233 I CB 0.316 38.197 38.000 -0.199 0.000 1.410 233 I HN 0.530 nan 8.210 nan 0.000 0.505 234 N N 5.293 124.109 118.700 0.193 0.000 2.571 234 N HA 0.421 5.161 4.740 0.001 0.000 0.273 234 N C -1.131 174.389 175.510 0.018 0.000 1.340 234 N CA -0.662 52.440 53.050 0.086 0.000 0.789 234 N CB 1.709 40.362 38.487 0.278 0.000 1.514 234 N HN 0.218 nan 8.380 nan 0.000 0.499 235 Y N 0.447 120.778 120.300 0.052 0.000 2.300 235 Y HA 0.283 4.834 4.550 0.001 0.000 0.328 235 Y C 1.206 177.122 175.900 0.027 0.000 1.270 235 Y CA -0.677 57.371 58.100 -0.087 0.000 1.352 235 Y CB 0.777 39.132 38.460 -0.174 0.000 1.286 235 Y HN 0.238 nan 8.280 nan 0.000 0.536 236 L N 2.141 123.476 121.223 0.187 0.000 2.554 236 L HA -0.213 4.127 4.340 0.001 0.000 0.293 236 L C 1.456 178.416 176.870 0.150 0.000 1.252 236 L CA 0.300 55.238 54.840 0.163 0.000 0.862 236 L CB 0.303 42.417 42.059 0.091 0.000 1.113 236 L HN 0.896 nan 8.230 nan 0.000 0.510 237 D N 2.061 122.562 120.400 0.168 0.000 2.968 237 D HA -0.294 4.347 4.640 0.001 0.000 0.215 237 D C 1.074 177.420 176.300 0.076 0.000 1.086 237 D CA 2.485 56.563 54.000 0.130 0.000 0.891 237 D CB 0.124 41.010 40.800 0.144 0.000 1.019 237 D HN 0.633 nan 8.370 nan 0.000 0.494 238 N N -0.066 118.658 118.700 0.040 0.000 2.171 238 N HA 0.055 4.795 4.740 0.001 0.000 0.212 238 N C -0.847 174.622 175.510 -0.070 0.000 1.184 238 N CA -0.068 52.975 53.050 -0.012 0.000 0.888 238 N CB 1.056 39.537 38.487 -0.009 0.000 1.038 238 N HN 0.225 nan 8.380 nan 0.000 0.517 239 D N 0.082 120.438 120.400 -0.073 0.000 2.542 239 D HA 0.386 5.026 4.640 0.001 0.000 0.252 239 D C 0.015 176.170 176.300 -0.242 0.000 1.222 239 D CA -0.594 53.320 54.000 -0.143 0.000 0.895 239 D CB 1.422 42.165 40.800 -0.095 0.000 1.207 239 D HN 0.006 nan 8.370 nan 0.000 0.558 240 A N 2.477 125.022 122.820 -0.457 0.000 2.235 240 A HA 0.036 4.357 4.320 0.001 0.000 0.208 240 A C 1.546 178.712 177.584 -0.696 0.000 1.172 240 A CA 0.829 52.279 52.037 -0.977 0.000 0.786 240 A CB -0.267 18.014 19.000 -1.200 0.000 0.804 240 A HN 0.468 nan 8.150 nan 0.000 0.479 241 S N -1.124 114.365 115.700 -0.351 0.000 2.548 241 S HA 0.242 4.713 4.470 0.001 0.000 0.215 241 S C 0.469 174.983 174.600 -0.144 0.000 0.976 241 S CA -0.118 57.954 58.200 -0.212 0.000 0.908 241 S CB 0.096 63.213 63.200 -0.138 0.000 0.781 241 S HN 0.476 nan 8.310 nan 0.000 0.519 242 K N 0.034 120.339 120.400 -0.158 0.000 2.477 242 K HA 0.584 4.905 4.320 0.001 0.000 0.255 242 K C -1.805 174.771 176.600 -0.040 0.000 0.952 242 K CA -0.667 55.600 56.287 -0.034 0.000 0.826 242 K CB 1.743 34.239 32.500 -0.007 0.000 1.331 242 K HN 0.130 nan 8.250 nan 0.000 0.437 243 Y N 1.058 121.451 120.300 0.154 0.000 2.468 243 Y HA 0.490 5.040 4.550 0.001 0.000 0.342 243 Y C -0.057 175.931 175.900 0.148 0.000 1.021 243 Y CA -1.253 56.933 58.100 0.143 0.000 1.079 243 Y CB 1.339 39.850 38.460 0.085 0.000 1.226 243 Y HN 0.163 nan 8.280 nan 0.000 0.460 244 I N 3.772 124.493 120.570 0.252 0.000 2.433 244 I HA 0.277 4.447 4.170 0.001 0.000 0.292 244 I C -1.037 175.054 176.117 -0.043 0.000 1.001 244 I CA -0.931 60.408 61.300 0.066 0.000 1.119 244 I CB 1.553 39.474 38.000 -0.131 0.000 1.289 244 I HN 0.442 nan 8.210 nan 0.000 0.438 245 L N 7.274 128.445 121.223 -0.086 0.000 2.301 245 L HA 0.346 4.686 4.340 0.001 0.000 0.278 245 L C -0.642 176.296 176.870 0.114 0.000 1.022 245 L CA -0.270 54.564 54.840 -0.009 0.000 0.854 245 L CB 0.314 42.232 42.059 -0.235 0.000 1.226 245 L HN 0.271 nan 8.230 nan 0.000 0.429 246 Y N 1.455 121.924 120.300 0.280 0.000 2.359 246 Y HA 0.205 4.756 4.550 0.001 0.000 0.334 246 Y C 0.875 176.870 175.900 0.158 0.000 1.058 246 Y CA -0.269 57.944 58.100 0.189 0.000 1.244 246 Y CB 0.503 39.015 38.460 0.088 0.000 1.187 246 Y HN 0.512 nan 8.280 nan 0.000 0.510 247 N N 2.239 120.985 118.700 0.077 0.000 2.497 247 N HA 0.096 4.837 4.740 0.001 0.000 0.271 247 N C 0.444 175.896 175.510 -0.096 0.000 1.142 247 N CA -0.182 52.654 53.050 -0.356 0.000 0.965 247 N CB 0.721 38.857 38.487 -0.585 0.000 1.077 247 N HN 0.632 nan 8.380 nan 0.000 0.462 248 L N 2.774 123.922 121.223 -0.126 0.000 2.201 248 L HA -0.058 4.282 4.340 0.001 0.000 0.212 248 L C 2.214 179.093 176.870 0.015 0.000 1.105 248 L CA 1.234 56.065 54.840 -0.015 0.000 0.775 248 L CB -0.631 41.426 42.059 -0.004 0.000 0.913 248 L HN 0.720 nan 8.230 nan 0.000 0.440 249 Q N -0.222 119.605 119.800 0.044 0.000 2.181 249 Q HA -0.162 4.178 4.340 0.001 0.000 0.205 249 Q C 0.006 176.107 176.000 0.168 0.000 0.980 249 Q CA 1.525 57.383 55.803 0.091 0.000 0.862 249 Q CB 0.134 28.918 28.738 0.077 0.000 0.905 249 Q HN 0.323 nan 8.270 nan 0.000 0.429 250 D N -1.836 118.714 120.400 0.249 0.000 2.354 250 D HA 0.060 4.700 4.640 0.001 0.000 0.230 250 D C -0.322 176.055 176.300 0.128 0.000 1.361 250 D CA 0.333 54.455 54.000 0.204 0.000 0.992 250 D CB 0.722 41.720 40.800 0.330 0.000 1.409 250 D HN 0.162 nan 8.370 nan 0.000 0.573 251 T N 0.191 114.796 114.554 0.085 0.000 3.160 251 T HA 0.022 4.373 4.350 0.001 0.000 0.257 251 T C 1.034 175.804 174.700 0.116 0.000 1.147 251 T CA 0.355 62.505 62.100 0.083 0.000 1.064 251 T CB -0.408 68.444 68.868 -0.026 0.000 0.949 251 T HN 0.290 nan 8.240 nan 0.000 0.526 252 N N 0.641 119.406 118.700 0.109 0.000 2.461 252 N HA 0.097 4.837 4.740 0.001 0.000 0.188 252 N C 0.267 175.879 175.510 0.170 0.000 1.134 252 N CA 0.070 53.205 53.050 0.142 0.000 0.878 252 N CB 0.220 38.775 38.487 0.113 0.000 0.972 252 N HN 0.373 nan 8.380 nan 0.000 0.456 253 R N 0.658 121.227 120.500 0.114 0.000 2.740 253 R HA 0.575 4.915 4.340 0.001 0.000 0.282 253 R C -0.916 175.379 176.300 -0.008 0.000 0.969 253 R CA -0.845 55.246 56.100 -0.016 0.000 0.918 253 R CB 2.311 32.461 30.300 -0.249 0.000 1.175 253 R HN -0.146 nan 8.270 nan 0.000 0.464 254 V N -0.563 119.330 119.914 -0.034 0.000 3.114 254 V HA 0.484 4.605 4.120 0.001 0.000 0.308 254 V C -0.742 175.386 176.094 0.056 0.000 1.168 254 V CA -1.323 60.992 62.300 0.025 0.000 1.015 254 V CB 1.890 33.694 31.823 -0.032 0.000 1.050 254 V HN 0.609 nan 8.190 nan 0.000 0.433 255 L N 3.212 124.505 121.223 0.117 0.000 2.513 255 L HA 0.530 4.870 4.340 0.001 0.000 0.272 255 L C -0.259 176.782 176.870 0.284 0.000 1.187 255 L CA 1.306 56.162 54.840 0.027 0.000 0.895 255 L CB -0.152 41.628 42.059 -0.464 0.000 1.147 255 L HN 1.065 nan 8.230 nan 0.000 0.483 256 D N 4.073 124.639 120.400 0.276 0.000 2.990 256 D HA 0.196 4.836 4.640 0.001 0.000 0.227 256 D C -1.403 175.066 176.300 0.282 0.000 1.249 256 D CA -0.403 53.744 54.000 0.245 0.000 0.891 256 D CB 2.058 42.920 40.800 0.103 0.000 1.647 256 D HN 0.224 nan 8.370 nan 0.000 0.530 257 V N 4.994 125.029 119.914 0.202 0.000 2.432 257 V HA 0.096 4.216 4.120 0.001 0.000 0.271 257 V C 0.159 176.360 176.094 0.178 0.000 1.046 257 V CA -0.596 61.810 62.300 0.177 0.000 0.945 257 V CB 0.457 32.286 31.823 0.011 0.000 0.992 257 V HN 0.520 nan 8.190 nan 0.000 0.471 258 Y N 6.928 127.304 120.300 0.127 0.000 2.677 258 Y HA -0.030 4.521 4.550 0.001 0.000 0.335 258 Y C 1.323 177.274 175.900 0.085 0.000 1.162 258 Y CA 0.323 58.501 58.100 0.129 0.000 1.483 258 Y CB -0.133 38.440 38.460 0.190 0.000 1.209 258 Y HN 0.862 nan 8.280 nan 0.000 0.528 259 N N 3.149 121.582 118.700 -0.446 0.000 2.714 259 N HA -0.279 4.462 4.740 0.001 0.000 0.250 259 N C 0.181 175.571 175.510 -0.199 0.000 1.117 259 N CA 1.492 54.297 53.050 -0.408 0.000 0.719 259 N CB -1.461 36.645 38.487 -0.636 0.000 1.081 259 N HN 0.740 nan 8.380 nan 0.000 0.557 260 S N -2.320 113.310 115.700 -0.117 0.000 3.473 260 S HA -0.250 4.220 4.470 0.001 0.000 0.339 260 S C 0.344 174.893 174.600 -0.086 0.000 1.148 260 S CA 1.064 59.207 58.200 -0.096 0.000 0.969 260 S CB -0.554 62.583 63.200 -0.106 0.000 0.936 260 S HN 0.440 nan 8.310 nan 0.000 0.530 261 Q N 0.736 120.497 119.800 -0.065 0.000 2.394 261 Q HA 0.375 4.716 4.340 0.001 0.000 0.248 261 Q C 1.557 177.536 176.000 -0.035 0.000 0.992 261 Q CA 0.884 56.662 55.803 -0.041 0.000 0.888 261 Q CB 0.679 29.413 28.738 -0.007 0.000 1.257 261 Q HN 0.651 nan 8.270 nan 0.000 0.462 262 T N -3.655 110.871 114.554 -0.048 0.000 3.004 262 T HA 0.430 4.780 4.350 0.001 0.000 0.266 262 T C 0.643 175.300 174.700 -0.070 0.000 0.986 262 T CA 0.122 62.187 62.100 -0.059 0.000 0.902 262 T CB 0.382 69.206 68.868 -0.074 0.000 1.118 262 T HN 0.561 nan 8.240 nan 0.000 0.522 263 A N 1.970 124.746 122.820 -0.074 0.000 2.483 263 A HA 0.334 4.654 4.320 0.001 0.000 0.238 263 A C 0.282 177.752 177.584 -0.191 0.000 1.070 263 A CA -0.386 51.578 52.037 -0.122 0.000 0.770 263 A CB -0.518 18.426 19.000 -0.094 0.000 1.008 263 A HN 0.654 nan 8.150 nan 0.000 0.497 264 N N 0.277 118.751 118.700 -0.378 0.000 2.292 264 N HA 0.279 5.019 4.740 0.001 0.000 0.258 264 N C 1.165 176.403 175.510 -0.454 0.000 1.261 264 N CA 1.148 53.745 53.050 -0.755 0.000 0.845 264 N CB 0.204 37.707 38.487 -1.641 0.000 1.064 264 N HN 1.159 nan 8.380 nan 0.000 0.471 265 G N 1.218 109.970 108.800 -0.080 0.000 2.175 265 G HA2 -0.280 3.680 3.960 0.001 0.000 0.244 265 G HA3 -0.280 3.680 3.960 0.001 0.000 0.244 265 G C 0.267 175.125 174.900 -0.069 0.000 0.982 265 G CA -0.092 45.080 45.100 0.120 0.000 0.641 265 G HN 0.577 nan 8.290 nan 0.000 0.527 266 T N 2.964 117.498 114.554 -0.033 0.000 2.908 266 T HA 0.269 4.620 4.350 0.001 0.000 0.301 266 T C 0.512 175.207 174.700 -0.008 0.000 1.019 266 T CA 0.103 62.206 62.100 0.004 0.000 1.152 266 T CB 0.265 69.168 68.868 0.058 0.000 0.966 266 T HN 0.301 nan 8.240 nan 0.000 0.540 267 H N 1.893 121.019 119.070 0.094 0.000 2.764 267 H HA 0.207 4.763 4.556 0.001 0.000 0.341 267 H C 0.102 175.508 175.328 0.130 0.000 1.072 267 H CA -0.104 55.944 56.048 -0.001 0.000 1.444 267 H CB 0.603 30.261 29.762 -0.174 0.000 1.458 267 H HN 0.242 nan 8.280 nan 0.000 0.572 268 V N 5.859 125.913 119.914 0.234 0.000 2.539 268 V HA 0.339 4.459 4.120 0.001 0.000 0.292 268 V C 0.791 177.033 176.094 0.245 0.000 1.045 268 V CA -0.457 61.989 62.300 0.244 0.000 0.945 268 V CB 1.328 33.257 31.823 0.177 0.000 0.993 268 V HN 0.632 nan 8.190 nan 0.000 0.464 269 I N 1.454 122.163 120.570 0.232 0.000 3.264 269 I HA 0.792 4.962 4.170 0.001 0.000 0.315 269 I C -1.208 174.948 176.117 0.064 0.000 1.154 269 I CA -1.118 60.302 61.300 0.200 0.000 0.962 269 I CB 2.481 40.618 38.000 0.229 0.000 1.265 269 I HN 0.239 nan 8.210 nan 0.000 0.463 270 V N 2.315 122.161 119.914 -0.113 0.000 2.370 270 V HA 0.553 4.673 4.120 0.001 0.000 0.283 270 V C -0.865 175.052 176.094 -0.295 0.000 1.023 270 V CA 0.139 62.205 62.300 -0.390 0.000 0.857 270 V CB 1.044 32.134 31.823 -1.222 0.000 0.985 270 V HN 0.791 nan 8.190 nan 0.000 0.443 271 D N 1.947 122.243 120.400 -0.172 0.000 2.596 271 D HA 0.416 5.056 4.640 0.001 0.000 0.262 271 D C -0.404 175.855 176.300 -0.069 0.000 1.210 271 D CA -0.382 53.573 54.000 -0.074 0.000 0.873 271 D CB 2.361 43.175 40.800 0.024 0.000 1.408 271 D HN 0.403 nan 8.370 nan 0.000 0.441 272 S N 0.895 116.591 115.700 -0.008 0.000 2.546 272 S HA 0.000 4.471 4.470 0.001 0.000 0.290 272 S C -0.229 174.349 174.600 -0.037 0.000 1.290 272 S CA -0.131 58.088 58.200 0.033 0.000 1.069 272 S CB -0.232 63.015 63.200 0.079 0.000 0.846 272 S HN 0.367 nan 8.310 nan 0.000 0.495 273 Y N 4.816 125.077 120.300 -0.066 0.000 2.620 273 Y HA 0.014 4.565 4.550 0.001 0.000 0.330 273 Y C 1.637 177.494 175.900 -0.072 0.000 1.186 273 Y CA 0.552 58.587 58.100 -0.109 0.000 1.467 273 Y CB 0.264 38.769 38.460 0.075 0.000 1.262 273 Y HN 0.862 nan 8.280 nan 0.000 0.550 274 H N 2.556 121.191 119.070 -0.726 0.000 3.643 274 H HA 0.273 4.829 4.556 0.001 0.000 0.256 274 H C 1.367 176.116 175.328 -0.965 0.000 1.107 274 H CA 0.283 55.928 56.048 -0.673 0.000 1.175 274 H CB 0.412 30.009 29.762 -0.275 0.000 1.519 274 H HN 0.903 nan 8.280 nan 0.000 0.565 275 G N 1.831 110.013 108.800 -1.030 0.000 2.159 275 G HA2 -0.304 3.657 3.960 0.001 0.000 0.256 275 G HA3 -0.304 3.657 3.960 0.001 0.000 0.256 275 G C -0.169 174.689 174.900 -0.069 0.000 0.977 275 G CA 0.209 45.037 45.100 -0.453 0.000 0.652 275 G HN 0.433 nan 8.290 nan 0.000 0.531 276 N N 0.329 119.115 118.700 0.142 0.000 2.297 276 N HA 0.242 4.982 4.740 0.001 0.000 0.232 276 N C 1.861 177.354 175.510 -0.028 0.000 1.311 276 N CA 0.748 53.812 53.050 0.024 0.000 0.897 276 N CB 0.066 38.481 38.487 -0.120 0.000 1.137 276 N HN 0.160 nan 8.380 nan 0.000 0.449 277 T N 0.215 114.719 114.554 -0.083 0.000 2.685 277 T HA -0.237 4.113 4.350 0.001 0.000 0.268 277 T C 1.343 175.930 174.700 -0.188 0.000 1.034 277 T CA 1.968 63.990 62.100 -0.131 0.000 1.149 277 T CB -0.544 68.244 68.868 -0.134 0.000 0.860 277 T HN 0.771 nan 8.240 nan 0.000 0.449 278 N N 0.934 119.553 118.700 -0.135 0.000 2.573 278 N HA -0.085 4.655 4.740 0.001 0.000 0.187 278 N C 1.541 176.935 175.510 -0.193 0.000 1.107 278 N CA 0.444 53.391 53.050 -0.172 0.000 0.918 278 N CB -0.192 38.253 38.487 -0.070 0.000 0.966 278 N HN 0.434 nan 8.380 nan 0.000 0.448 279 Q N -0.459 119.255 119.800 -0.143 0.000 2.247 279 Q HA 0.157 4.498 4.340 0.001 0.000 0.211 279 Q C -0.389 175.539 176.000 -0.120 0.000 0.861 279 Q CA -0.020 55.736 55.803 -0.078 0.000 0.949 279 Q CB 0.591 29.267 28.738 -0.104 0.000 1.115 279 Q HN 0.530 nan 8.270 nan 0.000 0.507 280 Q N -0.051 119.546 119.800 -0.339 0.000 2.271 280 Q HA 0.311 4.651 4.340 0.001 0.000 0.258 280 Q C -1.396 174.274 176.000 -0.549 0.000 0.936 280 Q CA -0.225 55.432 55.803 -0.243 0.000 0.909 280 Q CB 1.130 29.781 28.738 -0.145 0.000 1.253 280 Q HN 0.098 nan 8.270 nan 0.000 0.440 281 W N 2.437 123.745 121.300 0.013 0.000 2.819 281 W HA 0.546 5.207 4.660 0.001 0.000 0.337 281 W C -0.907 175.671 176.519 0.099 0.000 1.077 281 W CA -0.543 56.797 57.345 -0.009 0.000 1.226 281 W CB 1.075 30.485 29.460 -0.084 0.000 1.419 281 W HN 0.401 nan 8.180 nan 0.000 0.502 282 I N 4.036 124.748 120.570 0.236 0.000 2.382 282 I HA 0.329 4.499 4.170 0.001 0.000 0.285 282 I C -0.395 175.818 176.117 0.160 0.000 1.007 282 I CA -0.432 60.990 61.300 0.205 0.000 1.142 282 I CB 0.528 38.560 38.000 0.054 0.000 1.289 282 I HN 0.174 nan 8.210 nan 0.000 0.453 283 I N 6.495 127.164 120.570 0.164 0.000 2.377 283 I HA 0.458 4.628 4.170 0.001 0.000 0.293 283 I C -0.272 175.880 176.117 0.058 0.000 0.987 283 I CA -0.540 60.743 61.300 -0.028 0.000 1.185 283 I CB 1.069 38.793 38.000 -0.458 0.000 1.341 283 I HN 0.525 nan 8.210 nan 0.000 0.455 284 N N 5.716 124.447 118.700 0.052 0.000 2.284 284 N HA 0.506 5.247 4.740 0.001 0.000 0.289 284 N C -0.877 174.658 175.510 0.042 0.000 1.179 284 N CA -0.694 52.389 53.050 0.055 0.000 0.774 284 N CB 2.759 41.274 38.487 0.047 0.000 1.548 284 N HN 0.366 nan 8.380 nan 0.000 0.473 285 L N 1.542 122.786 121.223 0.036 0.000 2.483 285 L HA 0.155 4.495 4.340 0.001 0.000 0.276 285 L C 0.929 177.814 176.870 0.026 0.000 1.213 285 L CA -0.092 54.768 54.840 0.033 0.000 0.843 285 L CB 0.142 42.219 42.059 0.030 0.000 1.107 285 L HN 0.434 nan 8.230 nan 0.000 0.487 286 I N 0.000 120.596 120.570 0.044 0.000 2.984 286 I HA 0.000 4.170 4.170 0.001 0.000 0.288 286 I CA 0.000 61.330 61.300 0.051 0.000 1.566 286 I CB 0.000 38.060 38.000 0.100 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494