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 1in4_1_A DATA FIRST_RESID 17 DATA SEQUENCE QFLRPKSLDE FIGQENVKKK LSLALEAAKM RGEVLDHVLL AGPPGLGKTT DATA SEQUENCE LAHIIASELQ TNIHVTSGPV LVKQGDMAAI LTSLERGDVL FIDEIHRLNK DATA SEQUENCE AVEELLYSAI EDFQIXXXXX XXXXXXXXXX DIQPFTLVGA TTRSGLLSSP DATA SEQUENCE LRSRFGIILE LDFYTVKELK EIIKRAASLM DVEIEDAAAE MIAKRSRGTP DATA SEQUENCE RIAIRLTKRV RDMLTVVKAD RINTDIVLKT MEVLNIDDEG LDEFDRKILK DATA SEQUENCE TIIEIYRGGP VGLNALAASL GVEADTLSEV YEPYLLQAGF LARTPRGRIV DATA SEQUENCE TEKAYKHLKY EVP 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 17 Q HA 0.000 nan 4.340 nan 0.000 0.214 17 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 17 Q CA 0.000 55.789 55.803 -0.024 0.000 1.022 17 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 18 F N -0.884 119.048 119.950 -0.030 0.000 2.748 18 F HA 0.275 4.802 4.527 -0.000 0.000 0.299 18 F C 1.272 177.056 175.800 -0.027 0.000 1.154 18 F CA 0.403 58.389 58.000 -0.025 0.000 1.446 18 F CB -0.085 38.903 39.000 -0.020 0.000 1.112 18 F HN -0.060 nan 8.300 nan 0.000 0.584 19 L N 0.162 120.963 121.223 -0.702 0.000 2.616 19 L HA 0.242 4.581 4.340 -0.000 0.000 0.229 19 L C 1.126 177.833 176.870 -0.273 0.000 1.110 19 L CA -0.154 54.365 54.840 -0.535 0.000 0.884 19 L CB -0.092 41.554 42.059 -0.688 0.000 1.115 19 L HN 0.014 nan 8.230 nan 0.000 0.481 20 R N 2.099 122.477 120.500 -0.204 0.000 2.298 20 R HA 0.244 4.583 4.340 -0.000 0.000 0.310 20 R C -2.300 173.969 176.300 -0.051 0.000 1.068 20 R CA -1.605 54.424 56.100 -0.118 0.000 0.957 20 R CB 0.749 30.983 30.300 -0.110 0.000 1.003 20 R HN -0.166 nan 8.270 nan 0.000 0.454 21 P HA -0.005 nan 4.420 nan 0.000 0.265 21 P C -0.612 176.730 177.300 0.070 0.000 1.193 21 P CA 0.332 63.466 63.100 0.058 0.000 0.765 21 P CB 0.633 32.431 31.700 0.163 0.000 0.823 22 K N 0.523 120.957 120.400 0.057 0.000 2.367 22 K HA 0.151 4.471 4.320 -0.000 0.000 0.194 22 K C 0.497 177.129 176.600 0.055 0.000 1.027 22 K CA 0.260 56.576 56.287 0.048 0.000 1.075 22 K CB 0.316 32.838 32.500 0.037 0.000 0.845 22 K HN 0.583 nan 8.250 nan 0.000 0.529 23 S N -1.449 114.294 115.700 0.071 0.000 2.615 23 S HA 0.281 4.751 4.470 -0.000 0.000 0.269 23 S C 0.532 175.183 174.600 0.086 0.000 1.161 23 S CA -0.907 57.327 58.200 0.057 0.000 0.817 23 S CB 0.704 63.930 63.200 0.043 0.000 1.131 23 S HN -0.024 nan 8.310 nan 0.000 0.467 24 L N 0.707 121.957 121.223 0.046 0.000 2.127 24 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 24 L C 1.597 178.535 176.870 0.114 0.000 1.089 24 L CA 1.370 56.244 54.840 0.055 0.000 0.757 24 L CB -0.558 41.495 42.059 -0.010 0.000 0.899 24 L HN 0.717 nan 8.230 nan 0.000 0.434 25 D N 0.010 120.458 120.400 0.080 0.000 2.310 25 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 25 D C 1.590 177.942 176.300 0.088 0.000 0.965 25 D CA 1.014 55.058 54.000 0.074 0.000 0.879 25 D CB 0.101 40.930 40.800 0.049 0.000 0.921 25 D HN 0.498 nan 8.370 nan 0.000 0.510 26 E N -0.744 119.521 120.200 0.108 0.000 2.481 26 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 26 E C -0.087 176.586 176.600 0.122 0.000 1.027 26 E CA -0.375 56.079 56.400 0.090 0.000 0.900 26 E CB 0.355 30.096 29.700 0.068 0.000 0.993 26 E HN 0.078 nan 8.360 nan 0.000 0.482 27 F N 2.046 122.009 119.950 0.021 0.000 2.368 27 F HA 0.281 4.808 4.527 -0.000 0.000 0.362 27 F C -0.001 175.836 175.800 0.062 0.000 1.137 27 F CA -0.632 57.391 58.000 0.038 0.000 1.161 27 F CB 0.241 39.266 39.000 0.040 0.000 1.265 27 F HN -0.198 nan 8.300 nan 0.000 0.530 28 I N 5.954 126.462 120.570 -0.103 0.000 2.529 28 I HA 0.383 4.553 4.170 -0.000 0.000 0.284 28 I C 0.918 177.098 176.117 0.104 0.000 1.082 28 I CA 0.610 61.909 61.300 -0.002 0.000 1.406 28 I CB 0.101 38.069 38.000 -0.053 0.000 1.405 28 I HN 0.838 nan 8.210 nan 0.000 0.548 29 G N 4.839 113.741 108.800 0.170 0.000 2.681 29 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 29 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 29 G C -0.204 174.797 174.900 0.169 0.000 1.353 29 G CA -0.629 44.577 45.100 0.176 0.000 0.872 29 G HN 0.631 nan 8.290 nan 0.000 0.557 30 Q N -1.127 118.655 119.800 -0.031 0.000 2.451 30 Q HA -0.177 4.163 4.340 -0.000 0.000 0.305 30 Q C 1.536 177.556 176.000 0.034 0.000 1.345 30 Q CA 1.652 57.441 55.803 -0.023 0.000 0.854 30 Q CB -1.198 27.625 28.738 0.142 0.000 1.162 30 Q HN 0.807 nan 8.270 nan 0.000 0.440 31 E N 0.447 120.660 120.200 0.021 0.000 2.070 31 E HA -0.171 4.178 4.350 -0.000 0.000 0.197 31 E C 1.440 178.041 176.600 0.001 0.000 1.004 31 E CA 1.132 57.546 56.400 0.023 0.000 0.805 31 E CB -0.032 29.678 29.700 0.017 0.000 0.744 31 E HN 0.492 nan 8.360 nan 0.000 0.451 32 N N 0.456 119.147 118.700 -0.016 0.000 2.069 32 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 32 N C 2.081 177.573 175.510 -0.031 0.000 1.031 32 N CA 1.000 54.036 53.050 -0.023 0.000 0.852 32 N CB -0.454 38.015 38.487 -0.029 0.000 1.018 32 N HN 0.015 nan 8.380 nan 0.000 0.423 33 V N 1.817 121.706 119.914 -0.041 0.000 2.343 33 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 33 V C 2.255 178.306 176.094 -0.072 0.000 1.051 33 V CA 1.503 63.766 62.300 -0.061 0.000 1.036 33 V CB -0.350 31.428 31.823 -0.076 0.000 0.654 33 V HN 0.313 nan 8.190 nan 0.000 0.451 34 K N 0.622 120.987 120.400 -0.058 0.000 2.026 34 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 34 K C 2.230 178.806 176.600 -0.039 0.000 1.048 34 K CA 1.909 58.160 56.287 -0.061 0.000 0.929 34 K CB -0.270 32.226 32.500 -0.006 0.000 0.713 34 K HN 0.638 nan 8.250 nan 0.000 0.439 35 K N 1.242 121.630 120.400 -0.021 0.000 2.097 35 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 35 K C 1.784 178.371 176.600 -0.021 0.000 1.050 35 K CA 1.371 57.649 56.287 -0.016 0.000 0.938 35 K CB -0.098 32.398 32.500 -0.008 0.000 0.718 35 K HN -0.013 nan 8.250 nan 0.000 0.442 36 K N 0.557 120.941 120.400 -0.026 0.000 2.025 36 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 36 K C 2.162 178.744 176.600 -0.029 0.000 1.049 36 K CA 1.215 57.487 56.287 -0.025 0.000 0.933 36 K CB -0.240 32.244 32.500 -0.027 0.000 0.714 36 K HN 0.046 nan 8.250 nan 0.000 0.438 37 L N 0.981 122.178 121.223 -0.044 0.000 2.056 37 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 37 L C 2.361 179.207 176.870 -0.040 0.000 1.078 37 L CA 1.653 56.464 54.840 -0.049 0.000 0.749 37 L CB -0.719 41.289 42.059 -0.085 0.000 0.901 37 L HN 0.067 nan 8.230 nan 0.000 0.433 38 S N -0.984 114.692 115.700 -0.039 0.000 2.368 38 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 38 S C 2.033 176.622 174.600 -0.018 0.000 1.030 38 S CA 1.583 59.767 58.200 -0.027 0.000 0.999 38 S CB -0.527 62.661 63.200 -0.019 0.000 0.844 38 S HN 0.437 nan 8.310 nan 0.000 0.459 39 L N 1.959 123.172 121.223 -0.017 0.000 1.989 39 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 39 L C 2.504 179.366 176.870 -0.013 0.000 1.071 39 L CA 2.411 57.243 54.840 -0.013 0.000 0.749 39 L CB -1.341 40.711 42.059 -0.012 0.000 0.890 39 L HN 0.310 nan 8.230 nan 0.000 0.431 40 A N -0.785 122.026 122.820 -0.015 0.000 1.933 40 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 40 A C 2.302 179.878 177.584 -0.014 0.000 1.175 40 A CA 1.899 53.928 52.037 -0.014 0.000 0.628 40 A CB -0.854 18.139 19.000 -0.012 0.000 0.814 40 A HN 0.524 nan 8.150 nan 0.000 0.444 41 L N -1.030 120.184 121.223 -0.016 0.000 2.005 41 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 41 L C 2.719 179.583 176.870 -0.011 0.000 1.072 41 L CA 1.912 56.744 54.840 -0.014 0.000 0.744 41 L CB -0.431 41.617 42.059 -0.018 0.000 0.895 41 L HN 0.588 nan 8.230 nan 0.000 0.433 42 E N 0.023 120.216 120.200 -0.010 0.000 2.085 42 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 42 E C 2.147 178.743 176.600 -0.008 0.000 0.994 42 E CA 1.253 57.649 56.400 -0.007 0.000 0.801 42 E CB -0.013 29.684 29.700 -0.006 0.000 0.743 42 E HN 0.471 nan 8.360 nan 0.000 0.453 43 A N 1.149 123.964 122.820 -0.009 0.000 1.902 43 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 43 A C 2.395 179.973 177.584 -0.011 0.000 1.181 43 A CA 1.899 53.930 52.037 -0.010 0.000 0.623 43 A CB -0.810 18.183 19.000 -0.011 0.000 0.818 43 A HN 0.424 nan 8.150 nan 0.000 0.443 44 A N -0.130 122.682 122.820 -0.013 0.000 1.902 44 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 44 A C 2.101 179.679 177.584 -0.011 0.000 1.181 44 A CA 1.849 53.877 52.037 -0.014 0.000 0.623 44 A CB -0.431 18.560 19.000 -0.016 0.000 0.818 44 A HN 0.561 nan 8.150 nan 0.000 0.443 45 K N -0.798 119.598 120.400 -0.008 0.000 2.057 45 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 45 K C 2.038 178.635 176.600 -0.005 0.000 1.049 45 K CA 1.698 57.983 56.287 -0.005 0.000 0.931 45 K CB -0.294 32.205 32.500 -0.003 0.000 0.714 45 K HN 0.487 nan 8.250 nan 0.000 0.440 46 M N 0.123 119.720 119.600 -0.006 0.000 2.229 46 M HA -0.128 4.351 4.480 -0.000 0.000 0.264 46 M C 1.819 178.115 176.300 -0.006 0.000 1.063 46 M CA 1.549 56.846 55.300 -0.005 0.000 1.114 46 M CB -0.026 32.571 32.600 -0.005 0.000 1.387 46 M HN 0.042 nan 8.290 nan 0.000 0.420 47 R N -0.242 120.253 120.500 -0.009 0.000 2.300 47 R HA 0.146 4.486 4.340 -0.000 0.000 0.199 47 R C 0.920 177.213 176.300 -0.011 0.000 0.920 47 R CA 0.459 56.553 56.100 -0.010 0.000 1.046 47 R CB 0.205 30.497 30.300 -0.012 0.000 0.984 47 R HN 0.526 nan 8.270 nan 0.000 0.493 48 G N 2.122 110.916 108.800 -0.010 0.000 2.273 48 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 48 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 48 G C -0.384 174.507 174.900 -0.016 0.000 1.047 48 G CA 0.366 45.459 45.100 -0.011 0.000 0.869 48 G HN 0.383 nan 8.290 nan 0.000 0.502 49 E N -1.269 118.920 120.200 -0.018 0.000 2.222 49 E HA 0.554 4.904 4.350 -0.000 0.000 0.267 49 E C 0.294 176.877 176.600 -0.029 0.000 0.963 49 E CA -1.139 55.246 56.400 -0.025 0.000 0.837 49 E CB 2.111 31.795 29.700 -0.026 0.000 1.183 49 E HN 0.061 nan 8.360 nan 0.000 0.403 50 V N 2.640 122.530 119.914 -0.040 0.000 2.572 50 V HA -0.018 4.102 4.120 -0.000 0.000 0.291 50 V C 0.170 176.231 176.094 -0.055 0.000 1.039 50 V CA -0.111 62.162 62.300 -0.045 0.000 1.055 50 V CB 0.411 32.191 31.823 -0.071 0.000 0.969 50 V HN 0.481 nan 8.190 nan 0.000 0.482 51 L N 5.417 126.616 121.223 -0.040 0.000 2.456 51 L HA 0.222 4.562 4.340 -0.000 0.000 0.272 51 L C 0.456 177.263 176.870 -0.105 0.000 1.189 51 L CA 0.425 55.237 54.840 -0.045 0.000 0.846 51 L CB 0.243 42.296 42.059 -0.009 0.000 1.111 51 L HN 0.611 nan 8.230 nan 0.000 0.475 52 D N 2.748 123.080 120.400 -0.113 0.000 2.400 52 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 52 D C -0.001 176.224 176.300 -0.125 0.000 1.157 52 D CA 0.092 53.973 54.000 -0.198 0.000 0.889 52 D CB 0.231 40.970 40.800 -0.101 0.000 1.199 52 D HN 0.473 nan 8.370 nan 0.000 0.436 53 H N -0.114 118.971 119.070 0.025 0.000 2.972 53 H HA 0.131 4.687 4.556 -0.000 0.000 0.343 53 H C -0.106 175.401 175.328 0.299 0.000 1.054 53 H CA 0.139 56.257 56.048 0.117 0.000 1.412 53 H CB 0.335 30.053 29.762 -0.073 0.000 1.385 53 H HN -0.062 nan 8.280 nan 0.000 0.600 54 V N 4.859 125.068 119.914 0.491 0.000 2.540 54 V HA 0.158 4.277 4.120 -0.000 0.000 0.302 54 V C -0.201 175.949 176.094 0.093 0.000 1.035 54 V CA -0.847 61.623 62.300 0.283 0.000 0.873 54 V CB 2.179 34.084 31.823 0.136 0.000 0.992 54 V HN 0.414 nan 8.190 nan 0.000 0.428 55 L N 6.104 127.194 121.223 -0.220 0.000 2.333 55 L HA 0.665 5.005 4.340 -0.000 0.000 0.280 55 L C -0.960 175.768 176.870 -0.237 0.000 1.004 55 L CA -0.008 54.487 54.840 -0.575 0.000 0.820 55 L CB 1.343 42.774 42.059 -1.047 0.000 1.247 55 L HN 0.568 nan 8.230 nan 0.000 0.416 56 L N 5.678 126.816 121.223 -0.140 0.000 2.287 56 L HA 0.867 5.207 4.340 -0.000 0.000 0.287 56 L C -0.205 176.630 176.870 -0.058 0.000 1.022 56 L CA -0.410 54.395 54.840 -0.059 0.000 0.814 56 L CB 1.571 43.641 42.059 0.017 0.000 1.217 56 L HN 0.812 nan 8.230 nan 0.000 0.420 57 A N 2.663 125.443 122.820 -0.068 0.000 2.393 57 A HA 0.993 5.312 4.320 -0.000 0.000 0.306 57 A C -0.215 177.328 177.584 -0.070 0.000 1.050 57 A CA -0.105 51.889 52.037 -0.072 0.000 0.724 57 A CB 1.858 20.800 19.000 -0.096 0.000 1.248 57 A HN 0.817 nan 8.150 nan 0.000 0.424 58 G N 1.378 110.136 108.800 -0.071 0.000 2.339 58 G HA2 0.480 4.440 3.960 -0.000 0.000 0.302 58 G HA3 0.480 4.440 3.960 -0.000 0.000 0.302 58 G C -3.529 171.320 174.900 -0.086 0.000 1.425 58 G CA -0.434 44.604 45.100 -0.104 0.000 0.899 58 G HN 0.645 nan 8.290 nan 0.000 0.619 59 P HA 0.261 nan 4.420 nan 0.000 0.270 59 P C -2.601 174.700 177.300 0.002 0.000 1.227 59 P CA -0.675 62.384 63.100 -0.068 0.000 0.788 59 P CB -0.264 31.367 31.700 -0.116 0.000 0.926 60 P HA 0.060 nan 4.420 nan 0.000 0.269 60 P C 0.969 178.303 177.300 0.057 0.000 1.215 60 P CA 1.146 64.274 63.100 0.047 0.000 0.780 60 P CB -0.179 31.538 31.700 0.029 0.000 0.898 61 G N 1.362 110.194 108.800 0.054 0.000 2.155 61 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.257 61 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.257 61 G C 0.566 175.497 174.900 0.051 0.000 0.983 61 G CA 0.114 45.235 45.100 0.034 0.000 0.676 61 G HN 0.501 nan 8.290 nan 0.000 0.528 62 L N -0.306 120.988 121.223 0.118 0.000 2.592 62 L HA 0.407 4.747 4.340 -0.000 0.000 0.227 62 L C 2.052 179.109 176.870 0.312 0.000 1.127 62 L CA 0.858 55.844 54.840 0.243 0.000 0.884 62 L CB 0.012 42.209 42.059 0.229 0.000 1.065 62 L HN 1.000 nan 8.230 nan 0.000 0.457 63 G N 0.071 109.005 108.800 0.223 0.000 2.154 63 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.186 63 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.186 63 G C 0.902 175.955 174.900 0.255 0.000 1.000 63 G CA 0.149 45.444 45.100 0.324 0.000 0.664 63 G HN 0.276 nan 8.290 nan 0.000 0.513 64 K N -0.205 120.294 120.400 0.166 0.000 2.002 64 K HA -0.064 4.255 4.320 -0.000 0.000 0.209 64 K C 2.532 179.154 176.600 0.037 0.000 1.048 64 K CA 1.848 58.200 56.287 0.109 0.000 0.930 64 K CB -0.375 32.213 32.500 0.145 0.000 0.714 64 K HN 0.298 nan 8.250 nan 0.000 0.438 65 T N 0.985 115.585 114.554 0.076 0.000 2.746 65 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 65 T C 1.972 176.647 174.700 -0.041 0.000 1.039 65 T CA 1.853 63.920 62.100 -0.054 0.000 1.142 65 T CB -0.396 68.555 68.868 0.139 0.000 0.866 65 T HN 0.295 nan 8.240 nan 0.000 0.444 66 T N 2.473 117.060 114.554 0.055 0.000 2.684 66 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 66 T C 1.969 176.696 174.700 0.044 0.000 1.036 66 T CA 0.997 63.153 62.100 0.093 0.000 1.148 66 T CB -0.499 68.505 68.868 0.226 0.000 0.863 66 T HN 0.260 nan 8.240 nan 0.000 0.436 67 L N 0.646 121.848 121.223 -0.035 0.000 2.083 67 L HA -0.076 4.263 4.340 -0.000 0.000 0.209 67 L C 3.026 179.801 176.870 -0.158 0.000 1.083 67 L CA 1.068 55.807 54.840 -0.168 0.000 0.752 67 L CB -0.670 41.247 42.059 -0.236 0.000 0.899 67 L HN 0.247 nan 8.230 nan 0.000 0.433 68 A N -0.779 121.890 122.820 -0.251 0.000 1.902 68 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 68 A C 2.148 179.548 177.584 -0.307 0.000 1.181 68 A CA 1.482 53.285 52.037 -0.389 0.000 0.623 68 A CB -0.799 17.552 19.000 -1.082 0.000 0.818 68 A HN 0.439 nan 8.150 nan 0.000 0.443 69 H N -0.809 118.113 119.070 -0.246 0.000 2.389 69 H HA 0.008 4.564 4.556 -0.000 0.000 0.299 69 H C 2.106 177.390 175.328 -0.074 0.000 1.081 69 H CA 1.558 57.529 56.048 -0.128 0.000 1.345 69 H CB -0.095 29.607 29.762 -0.100 0.000 1.393 69 H HN 0.460 nan 8.280 nan 0.000 0.520 70 I N 0.639 121.230 120.570 0.035 0.000 2.315 70 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 70 I C 2.354 178.459 176.117 -0.020 0.000 1.117 70 I CA 0.878 62.181 61.300 0.005 0.000 1.404 70 I CB -0.136 37.844 38.000 -0.032 0.000 1.071 70 I HN 0.148 nan 8.210 nan 0.000 0.419 71 I N 0.704 121.246 120.570 -0.047 0.000 2.179 71 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 71 I C 2.781 178.891 176.117 -0.012 0.000 1.088 71 I CA 1.469 62.748 61.300 -0.034 0.000 1.357 71 I CB -0.433 37.545 38.000 -0.036 0.000 1.051 71 I HN 0.177 nan 8.210 nan 0.000 0.409 72 A N -0.186 122.623 122.820 -0.019 0.000 1.930 72 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 72 A C 2.466 180.059 177.584 0.015 0.000 1.175 72 A CA 2.049 54.088 52.037 0.003 0.000 0.627 72 A CB -0.649 18.340 19.000 -0.018 0.000 0.815 72 A HN 0.377 nan 8.150 nan 0.000 0.443 73 S N -0.285 115.426 115.700 0.018 0.000 2.383 73 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 73 S C 1.890 176.501 174.600 0.018 0.000 1.026 73 S CA 1.265 59.481 58.200 0.026 0.000 0.981 73 S CB -0.227 62.995 63.200 0.036 0.000 0.818 73 S HN 0.583 nan 8.310 nan 0.000 0.472 74 E N 1.180 121.387 120.200 0.011 0.000 2.107 74 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 74 E C 1.862 178.467 176.600 0.008 0.000 0.982 74 E CA 0.588 56.992 56.400 0.007 0.000 0.809 74 E CB -0.275 29.424 29.700 -0.001 0.000 0.756 74 E HN 0.473 nan 8.360 nan 0.000 0.459 75 L N 0.306 121.535 121.223 0.010 0.000 2.552 75 L HA -0.022 4.318 4.340 -0.000 0.000 0.227 75 L C 0.478 177.357 176.870 0.016 0.000 1.146 75 L CA 0.268 55.115 54.840 0.012 0.000 0.858 75 L CB -0.294 41.776 42.059 0.018 0.000 0.969 75 L HN 0.094 nan 8.230 nan 0.000 0.451 76 Q N 0.526 120.336 119.800 0.017 0.000 2.475 76 Q HA -0.187 4.152 4.340 -0.000 0.000 0.280 76 Q C 0.186 176.201 176.000 0.024 0.000 1.234 76 Q CA 0.808 56.623 55.803 0.019 0.000 0.873 76 Q CB -1.797 26.950 28.738 0.015 0.000 1.256 76 Q HN 0.676 nan 8.270 nan 0.000 0.475 77 T N -3.641 110.931 114.554 0.031 0.000 2.910 77 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 77 T C 0.066 174.796 174.700 0.050 0.000 1.050 77 T CA -1.055 61.072 62.100 0.044 0.000 1.011 77 T CB 1.580 70.481 68.868 0.055 0.000 1.195 77 T HN 0.098 nan 8.240 nan 0.000 0.540 78 N N 0.393 119.136 118.700 0.072 0.000 2.524 78 N HA 0.432 5.172 4.740 -0.000 0.000 0.283 78 N C -0.917 174.656 175.510 0.105 0.000 1.142 78 N CA -0.484 52.601 53.050 0.058 0.000 0.984 78 N CB 1.567 40.078 38.487 0.040 0.000 1.155 78 N HN 0.707 nan 8.380 nan 0.000 0.467 79 I N 1.259 121.841 120.570 0.020 0.000 2.441 79 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 79 I C -0.598 175.515 176.117 -0.008 0.000 0.994 79 I CA -0.692 60.633 61.300 0.042 0.000 1.144 79 I CB 0.807 38.732 38.000 -0.125 0.000 1.314 79 I HN 0.387 nan 8.210 nan 0.000 0.445 80 H N 6.769 125.850 119.070 0.018 0.000 2.595 80 H HA 0.341 4.897 4.556 -0.000 0.000 0.313 80 H C -0.861 174.512 175.328 0.076 0.000 1.023 80 H CA -0.765 55.299 56.048 0.026 0.000 1.218 80 H CB 1.742 31.492 29.762 -0.018 0.000 1.403 80 H HN 0.291 nan 8.280 nan 0.000 0.477 81 V N 3.487 123.505 119.914 0.174 0.000 2.465 81 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 81 V C 0.620 176.771 176.094 0.096 0.000 1.045 81 V CA -0.062 62.364 62.300 0.210 0.000 0.938 81 V CB 1.626 33.616 31.823 0.277 0.000 0.986 81 V HN 0.804 nan 8.190 nan 0.000 0.467 82 T N 2.696 117.249 114.554 -0.001 0.000 2.762 82 T HA 0.563 4.913 4.350 -0.000 0.000 0.301 82 T C -1.169 173.455 174.700 -0.127 0.000 1.299 82 T CA -0.282 61.793 62.100 -0.041 0.000 1.005 82 T CB 2.078 70.928 68.868 -0.030 0.000 1.377 82 T HN 0.745 nan 8.240 nan 0.000 0.504 83 S N -0.811 114.834 115.700 -0.093 0.000 2.570 83 S HA 0.639 5.109 4.470 -0.000 0.000 0.286 83 S C 1.322 175.866 174.600 -0.095 0.000 1.099 83 S CA 0.146 58.278 58.200 -0.112 0.000 0.913 83 S CB 1.146 64.302 63.200 -0.072 0.000 1.085 83 S HN 1.018 nan 8.310 nan 0.000 0.480 84 G N 3.205 111.938 108.800 -0.112 0.000 2.459 84 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.217 84 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.217 84 G C -0.793 174.056 174.900 -0.084 0.000 1.183 84 G CA 1.031 46.070 45.100 -0.102 0.000 0.776 84 G HN 0.667 nan 8.290 nan 0.000 0.552 85 P HA 0.017 nan 4.420 nan 0.000 0.226 85 P C 1.701 178.976 177.300 -0.042 0.000 1.153 85 P CA 0.627 63.690 63.100 -0.063 0.000 0.777 85 P CB 0.096 31.760 31.700 -0.061 0.000 0.794 86 V N -0.086 119.804 119.914 -0.041 0.000 2.591 86 V HA -0.070 4.050 4.120 -0.000 0.000 0.249 86 V C 1.676 177.755 176.094 -0.024 0.000 1.053 86 V CA 0.937 63.220 62.300 -0.028 0.000 1.068 86 V CB -0.671 31.137 31.823 -0.024 0.000 0.689 86 V HN 0.037 nan 8.190 nan 0.000 0.462 87 L N 0.787 121.992 121.223 -0.030 0.000 2.356 87 L HA 0.211 4.551 4.340 -0.000 0.000 0.282 87 L C 0.866 177.723 176.870 -0.021 0.000 1.132 87 L CA -0.231 54.594 54.840 -0.024 0.000 0.923 87 L CB 0.736 42.780 42.059 -0.026 0.000 1.278 87 L HN 0.034 nan 8.230 nan 0.000 0.436 88 V N 2.142 122.046 119.914 -0.017 0.000 2.398 88 V HA -0.028 4.091 4.120 -0.000 0.000 0.236 88 V C 1.074 177.161 176.094 -0.011 0.000 1.054 88 V CA 0.644 62.936 62.300 -0.015 0.000 1.060 88 V CB -0.251 31.565 31.823 -0.012 0.000 0.707 88 V HN 0.769 nan 8.190 nan 0.000 0.480 89 K N 0.649 121.044 120.400 -0.008 0.000 2.185 89 K HA 0.251 4.571 4.320 -0.000 0.000 0.271 89 K C 0.599 177.196 176.600 -0.005 0.000 1.013 89 K CA -0.344 55.939 56.287 -0.006 0.000 0.943 89 K CB 1.161 33.659 32.500 -0.004 0.000 0.998 89 K HN 0.179 nan 8.250 nan 0.000 0.468 90 Q N 1.082 120.880 119.800 -0.002 0.000 2.248 90 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 90 Q C 1.980 177.979 176.000 -0.002 0.000 0.984 90 Q CA 1.807 57.610 55.803 0.000 0.000 0.875 90 Q CB -0.396 28.344 28.738 0.003 0.000 0.910 90 Q HN 1.014 nan 8.270 nan 0.000 0.433 91 G N 1.354 110.152 108.800 -0.002 0.000 2.440 91 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 91 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 91 G C 0.956 175.853 174.900 -0.005 0.000 1.154 91 G CA 1.078 46.176 45.100 -0.003 0.000 0.767 91 G HN 0.288 nan 8.290 nan 0.000 0.552 92 D N 0.152 120.548 120.400 -0.006 0.000 2.117 92 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 92 D C 2.315 178.607 176.300 -0.014 0.000 0.982 92 D CA 1.114 55.109 54.000 -0.008 0.000 0.828 92 D CB -0.226 40.569 40.800 -0.009 0.000 0.967 92 D HN 0.315 nan 8.370 nan 0.000 0.464 93 M N 1.331 120.923 119.600 -0.014 0.000 2.156 93 M HA 0.028 4.508 4.480 -0.000 0.000 0.264 93 M C 1.958 178.242 176.300 -0.027 0.000 1.067 93 M CA 1.134 56.422 55.300 -0.020 0.000 1.131 93 M CB -0.381 32.214 32.600 -0.009 0.000 1.368 93 M HN -0.046 nan 8.290 nan 0.000 0.416 94 A N -0.044 122.767 122.820 -0.016 0.000 1.902 94 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 94 A C 2.398 179.966 177.584 -0.027 0.000 1.181 94 A CA 2.114 54.141 52.037 -0.016 0.000 0.623 94 A CB -1.496 17.501 19.000 -0.005 0.000 0.818 94 A HN 0.639 nan 8.150 nan 0.000 0.443 95 A N 0.038 122.845 122.820 -0.021 0.000 1.883 95 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 95 A C 2.141 179.705 177.584 -0.034 0.000 1.186 95 A CA 1.669 53.694 52.037 -0.019 0.000 0.624 95 A CB -0.652 18.343 19.000 -0.008 0.000 0.822 95 A HN 0.520 nan 8.150 nan 0.000 0.444 96 I N -0.475 120.068 120.570 -0.045 0.000 2.202 96 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 96 I C 2.376 178.386 176.117 -0.179 0.000 1.091 96 I CA 1.112 62.367 61.300 -0.075 0.000 1.368 96 I CB -0.409 37.550 38.000 -0.068 0.000 1.058 96 I HN 0.282 nan 8.210 nan 0.000 0.410 97 L N 0.474 121.592 121.223 -0.175 0.000 2.079 97 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 97 L C 2.726 179.486 176.870 -0.184 0.000 1.081 97 L CA 2.008 56.706 54.840 -0.238 0.000 0.752 97 L CB -1.022 40.966 42.059 -0.119 0.000 0.896 97 L HN 0.446 nan 8.230 nan 0.000 0.433 98 T N -4.294 110.198 114.554 -0.103 0.000 3.085 98 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 98 T C 1.772 176.431 174.700 -0.069 0.000 1.127 98 T CA 0.843 62.904 62.100 -0.065 0.000 1.103 98 T CB -0.212 68.637 68.868 -0.032 0.000 0.921 98 T HN 0.411 nan 8.240 nan 0.000 0.510 99 S N 0.590 116.235 115.700 -0.092 0.000 2.548 99 S HA 0.314 4.784 4.470 -0.000 0.000 0.215 99 S C 0.620 175.159 174.600 -0.100 0.000 0.976 99 S CA -0.662 57.513 58.200 -0.041 0.000 0.908 99 S CB -0.664 62.559 63.200 0.038 0.000 0.781 99 S HN 0.508 nan 8.310 nan 0.000 0.519 100 L N 2.465 123.519 121.223 -0.282 0.000 2.410 100 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 100 L C 0.363 177.148 176.870 -0.141 0.000 1.152 100 L CA 0.026 54.636 54.840 -0.384 0.000 0.855 100 L CB 0.423 42.150 42.059 -0.554 0.000 1.129 100 L HN 0.305 nan 8.230 nan 0.000 0.463 101 E N 2.789 122.957 120.200 -0.053 0.000 2.227 101 E HA 0.306 4.655 4.350 -0.000 0.000 0.268 101 E C -0.371 176.231 176.600 0.003 0.000 0.990 101 E CA -1.062 55.335 56.400 -0.004 0.000 0.856 101 E CB 1.434 31.155 29.700 0.035 0.000 1.159 101 E HN 0.376 nan 8.360 nan 0.000 0.401 102 R N 0.566 121.060 120.500 -0.011 0.000 2.494 102 R HA -0.052 4.288 4.340 -0.000 0.000 0.291 102 R C 0.749 177.053 176.300 0.006 0.000 0.953 102 R CA 1.512 57.598 56.100 -0.023 0.000 1.098 102 R CB -0.351 29.923 30.300 -0.044 0.000 0.911 102 R HN 0.869 nan 8.270 nan 0.000 0.407 103 G N 3.027 111.838 108.800 0.019 0.000 2.199 103 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 103 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 103 G C -0.183 174.770 174.900 0.087 0.000 0.982 103 G CA 0.242 45.366 45.100 0.039 0.000 0.632 103 G HN 0.683 nan 8.290 nan 0.000 0.529 104 D N 0.006 120.470 120.400 0.107 0.000 2.400 104 D HA 0.417 5.057 4.640 -0.000 0.000 0.238 104 D C 0.620 177.033 176.300 0.188 0.000 1.157 104 D CA 0.135 54.214 54.000 0.132 0.000 0.889 104 D CB 1.437 42.286 40.800 0.082 0.000 1.199 104 D HN 0.166 nan 8.370 nan 0.000 0.436 105 V N 2.640 122.666 119.914 0.188 0.000 2.370 105 V HA 0.171 4.291 4.120 -0.000 0.000 0.279 105 V C -0.144 176.081 176.094 0.218 0.000 1.029 105 V CA -0.778 61.650 62.300 0.212 0.000 0.870 105 V CB 1.402 33.304 31.823 0.132 0.000 0.984 105 V HN 0.280 nan 8.190 nan 0.000 0.451 106 L N 7.061 128.437 121.223 0.254 0.000 2.272 106 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 106 L C -0.840 176.192 176.870 0.271 0.000 1.045 106 L CA -0.066 54.868 54.840 0.156 0.000 0.842 106 L CB 0.555 42.619 42.059 0.007 0.000 1.224 106 L HN 0.523 nan 8.230 nan 0.000 0.430 107 F N 6.746 126.744 119.950 0.080 0.000 2.391 107 F HA 0.567 5.094 4.527 -0.000 0.000 0.359 107 F C -0.522 175.319 175.800 0.069 0.000 1.122 107 F CA -1.090 56.949 58.000 0.066 0.000 1.120 107 F CB 0.554 39.553 39.000 -0.001 0.000 1.142 107 F HN 0.343 nan 8.300 nan 0.000 0.483 108 I N 5.984 126.307 120.570 -0.412 0.000 2.405 108 I HA 0.162 4.332 4.170 -0.000 0.000 0.280 108 I C -0.556 175.190 176.117 -0.618 0.000 1.027 108 I CA -0.765 60.279 61.300 -0.427 0.000 1.161 108 I CB 1.036 38.965 38.000 -0.117 0.000 1.300 108 I HN 0.464 nan 8.210 nan 0.000 0.463 109 D N 5.504 125.426 120.400 -0.797 0.000 2.339 109 D HA 0.091 4.731 4.640 -0.000 0.000 0.245 109 D C 0.324 176.512 176.300 -0.187 0.000 1.115 109 D CA 0.478 54.192 54.000 -0.476 0.000 0.917 109 D CB 0.739 41.344 40.800 -0.324 0.000 1.192 109 D HN 0.529 nan 8.370 nan 0.000 0.428 110 E N 1.153 121.327 120.200 -0.042 0.000 2.297 110 E HA -0.272 4.077 4.350 -0.000 0.000 0.228 110 E C 1.020 177.556 176.600 -0.106 0.000 1.213 110 E CA 0.021 56.416 56.400 -0.009 0.000 0.712 110 E CB -1.375 28.274 29.700 -0.084 0.000 1.202 110 E HN 0.559 nan 8.360 nan 0.000 0.376 111 I N 1.058 121.632 120.570 0.005 0.000 2.423 111 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 111 I C 2.500 178.633 176.117 0.027 0.000 1.151 111 I CA 1.785 63.091 61.300 0.010 0.000 1.421 111 I CB -0.113 37.932 38.000 0.074 0.000 1.079 111 I HN 0.423 nan 8.210 nan 0.000 0.431 112 H N 0.561 119.635 119.070 0.006 0.000 2.545 112 H HA -0.053 4.503 4.556 -0.000 0.000 0.282 112 H C 1.395 176.729 175.328 0.009 0.000 1.020 112 H CA 0.513 56.569 56.048 0.014 0.000 1.243 112 H CB -0.630 29.137 29.762 0.009 0.000 1.377 112 H HN 0.404 nan 8.280 nan 0.000 0.581 113 R N 0.706 120.922 120.500 -0.473 0.000 2.356 113 R HA 0.273 4.613 4.340 -0.000 0.000 0.234 113 R C 0.103 176.318 176.300 -0.142 0.000 0.929 113 R CA -0.238 55.667 56.100 -0.324 0.000 1.084 113 R CB 0.330 30.411 30.300 -0.366 0.000 1.105 113 R HN 0.201 nan 8.270 nan 0.000 0.515 114 L N 2.980 124.151 121.223 -0.087 0.000 2.360 114 L HA 0.058 4.398 4.340 -0.000 0.000 0.276 114 L C 0.192 177.046 176.870 -0.027 0.000 1.121 114 L CA -0.478 54.337 54.840 -0.042 0.000 0.845 114 L CB 0.371 42.424 42.059 -0.010 0.000 1.143 114 L HN 0.227 nan 8.230 nan 0.000 0.452 115 N N 3.512 122.197 118.700 -0.025 0.000 2.444 115 N HA 0.021 4.761 4.740 -0.000 0.000 0.255 115 N C 0.826 176.329 175.510 -0.013 0.000 1.255 115 N CA -0.716 52.323 53.050 -0.018 0.000 0.933 115 N CB 0.514 38.990 38.487 -0.018 0.000 1.143 115 N HN 0.468 nan 8.380 nan 0.000 0.453 116 K N 0.108 120.499 120.400 -0.015 0.000 2.160 116 K HA -0.223 4.096 4.320 -0.000 0.000 0.206 116 K C 1.372 177.964 176.600 -0.013 0.000 1.047 116 K CA 1.656 57.932 56.287 -0.018 0.000 0.930 116 K CB -1.143 31.343 32.500 -0.023 0.000 0.720 116 K HN 0.615 nan 8.250 nan 0.000 0.450 117 A N 2.351 125.166 122.820 -0.009 0.000 1.834 117 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 117 A C 2.610 180.196 177.584 0.003 0.000 1.203 117 A CA 2.851 54.886 52.037 -0.004 0.000 0.621 117 A CB -1.049 17.948 19.000 -0.005 0.000 0.841 117 A HN 0.306 nan 8.150 nan 0.000 0.446 118 V N -1.723 118.192 119.914 0.002 0.000 2.809 118 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 118 V C 2.100 178.206 176.094 0.020 0.000 1.080 118 V CA 2.341 64.645 62.300 0.007 0.000 1.102 118 V CB -0.910 30.913 31.823 -0.001 0.000 0.705 118 V HN 0.694 nan 8.190 nan 0.000 0.475 119 E N 0.522 120.732 120.200 0.016 0.000 2.017 119 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 119 E C 2.272 178.904 176.600 0.053 0.000 0.997 119 E CA 1.584 58.003 56.400 0.030 0.000 0.804 119 E CB -0.145 29.561 29.700 0.010 0.000 0.757 119 E HN 0.634 nan 8.360 nan 0.000 0.448 120 E N 0.568 120.783 120.200 0.025 0.000 2.160 120 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 120 E C 2.160 178.816 176.600 0.093 0.000 0.991 120 E CA 0.597 57.021 56.400 0.040 0.000 0.810 120 E CB -0.260 29.439 29.700 -0.002 0.000 0.742 120 E HN 0.280 nan 8.360 nan 0.000 0.466 121 L N 0.705 121.966 121.223 0.062 0.000 2.027 121 L HA -0.117 4.223 4.340 -0.000 0.000 0.206 121 L C 2.300 179.214 176.870 0.073 0.000 1.074 121 L CA 1.188 56.063 54.840 0.058 0.000 0.745 121 L CB -0.590 41.490 42.059 0.035 0.000 0.898 121 L HN 0.106 nan 8.230 nan 0.000 0.433 122 L N -1.508 119.760 121.223 0.075 0.000 2.083 122 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 122 L C 2.365 179.272 176.870 0.061 0.000 1.083 122 L CA 1.786 56.672 54.840 0.077 0.000 0.752 122 L CB -0.979 41.121 42.059 0.068 0.000 0.899 122 L HN 0.439 nan 8.230 nan 0.000 0.433 123 Y N -0.621 119.650 120.300 -0.049 0.000 2.165 123 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 123 Y C 2.941 178.786 175.900 -0.091 0.000 1.155 123 Y CA 2.005 60.050 58.100 -0.091 0.000 1.164 123 Y CB -0.504 37.913 38.460 -0.071 0.000 0.978 123 Y HN 0.353 nan 8.280 nan 0.000 0.513 124 S N -0.221 115.509 115.700 0.051 0.000 2.368 124 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 124 S C 2.181 176.738 174.600 -0.073 0.000 1.029 124 S CA 1.085 59.275 58.200 -0.017 0.000 0.988 124 S CB -0.763 62.469 63.200 0.055 0.000 0.838 124 S HN 0.583 nan 8.310 nan 0.000 0.462 125 A N 0.596 123.416 122.820 -0.001 0.000 2.121 125 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 125 A C 1.915 179.493 177.584 -0.010 0.000 1.154 125 A CA 0.971 53.065 52.037 0.095 0.000 0.679 125 A CB -0.561 18.570 19.000 0.219 0.000 0.795 125 A HN 0.657 nan 8.150 nan 0.000 0.458 126 I N -1.272 119.133 120.570 -0.275 0.000 2.494 126 I HA -0.110 4.059 4.170 -0.000 0.000 0.250 126 I C 2.405 178.053 176.117 -0.782 0.000 1.112 126 I CA 0.859 61.814 61.300 -0.576 0.000 1.438 126 I CB -0.243 37.383 38.000 -0.624 0.000 1.111 126 I HN 0.351 nan 8.210 nan 0.000 0.431 127 E N 1.212 121.057 120.200 -0.591 0.000 2.014 127 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 127 E C 1.220 177.585 176.600 -0.390 0.000 0.980 127 E CA 1.399 57.505 56.400 -0.490 0.000 0.807 127 E CB -0.062 29.408 29.700 -0.383 0.000 0.770 127 E HN 0.406 nan 8.360 nan 0.000 0.451 128 D N -0.440 119.825 120.400 -0.226 0.000 2.355 128 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 128 D C -0.170 176.166 176.300 0.059 0.000 1.004 128 D CA 0.091 54.045 54.000 -0.078 0.000 0.880 128 D CB -0.133 40.651 40.800 -0.026 0.000 0.911 128 D HN 0.123 nan 8.370 nan 0.000 0.528 129 F N 0.137 120.062 119.950 -0.042 0.000 3.100 129 F HA -0.316 4.211 4.527 -0.000 0.000 0.284 129 F C 0.519 176.334 175.800 0.025 0.000 0.875 129 F CA 0.170 58.168 58.000 -0.005 0.000 1.039 129 F CB -0.903 38.086 39.000 -0.020 0.000 1.111 129 F HN 0.087 nan 8.300 nan 0.000 0.575 130 Q N 0.693 120.601 119.800 0.180 0.000 2.359 130 Q HA 0.677 5.017 4.340 -0.000 0.000 0.274 130 Q C -0.898 175.152 176.000 0.083 0.000 1.074 130 Q CA -0.818 55.055 55.803 0.115 0.000 0.810 130 Q CB 2.561 31.346 28.738 0.079 0.000 1.342 130 Q HN 0.388 nan 8.270 nan 0.000 0.427 148 I N 1.128 121.741 120.570 0.071 0.000 2.433 148 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 148 I C 0.538 176.667 176.117 0.019 0.000 1.001 148 I CA -0.745 60.603 61.300 0.080 0.000 1.119 148 I CB 1.666 39.785 38.000 0.199 0.000 1.289 148 I HN 0.108 nan 8.210 nan 0.000 0.438 149 Q N 5.754 125.545 119.800 -0.016 0.000 2.332 149 Q HA 0.251 4.591 4.340 -0.000 0.000 0.263 149 Q C -2.211 173.679 176.000 -0.183 0.000 0.979 149 Q CA -1.575 54.171 55.803 -0.095 0.000 0.885 149 Q CB 0.354 29.057 28.738 -0.057 0.000 1.218 149 Q HN 0.250 nan 8.270 nan 0.000 0.405 150 P HA -0.061 nan 4.420 nan 0.000 0.262 150 P C -0.946 176.194 177.300 -0.267 0.000 1.182 150 P CA 0.598 63.132 63.100 -0.943 0.000 0.761 150 P CB 0.113 31.364 31.700 -0.749 0.000 0.795 151 F N -0.474 119.354 119.950 -0.203 0.000 2.692 151 F HA 0.692 5.219 4.527 -0.000 0.000 0.320 151 F C -0.923 174.970 175.800 0.156 0.000 1.123 151 F CA -1.024 56.973 58.000 -0.004 0.000 0.961 151 F CB 0.834 39.832 39.000 -0.003 0.000 1.383 151 F HN -0.074 nan 8.300 nan 0.000 0.483 152 T N 3.182 117.922 114.554 0.310 0.000 2.758 152 T HA 0.484 4.834 4.350 -0.000 0.000 0.285 152 T C -0.997 174.002 174.700 0.498 0.000 0.981 152 T CA -0.311 61.944 62.100 0.258 0.000 0.965 152 T CB 0.989 69.954 68.868 0.163 0.000 0.927 152 T HN 0.691 nan 8.240 nan 0.000 0.448 153 L N 6.016 127.580 121.223 0.569 0.000 2.281 153 L HA 0.560 4.900 4.340 -0.000 0.000 0.285 153 L C -0.820 176.338 176.870 0.479 0.000 1.074 153 L CA -0.101 55.025 54.840 0.477 0.000 0.817 153 L CB 0.582 42.707 42.059 0.110 0.000 1.168 153 L HN 0.393 nan 8.230 nan 0.000 0.434 154 V N 5.840 126.012 119.914 0.430 0.000 2.350 154 V HA 0.687 4.807 4.120 -0.000 0.000 0.285 154 V C 0.619 176.957 176.094 0.405 0.000 1.014 154 V CA -0.271 62.268 62.300 0.399 0.000 0.831 154 V CB 1.018 33.037 31.823 0.328 0.000 1.000 154 V HN 0.936 nan 8.190 nan 0.000 0.433 155 G N 3.315 112.275 108.800 0.266 0.000 2.410 155 G HA2 0.777 4.737 3.960 -0.000 0.000 0.330 155 G HA3 0.777 4.737 3.960 -0.000 0.000 0.330 155 G C -0.672 174.272 174.900 0.073 0.000 1.142 155 G CA -0.347 44.823 45.100 0.117 0.000 0.902 155 G HN 1.052 nan 8.290 nan 0.000 0.491 156 A N 0.491 123.354 122.820 0.072 0.000 2.393 156 A HA 0.874 5.193 4.320 -0.000 0.000 0.306 156 A C -0.343 177.283 177.584 0.069 0.000 1.050 156 A CA -0.553 51.555 52.037 0.120 0.000 0.724 156 A CB 2.185 21.376 19.000 0.317 0.000 1.248 156 A HN 1.118 nan 8.150 nan 0.000 0.424 157 T N -0.336 114.243 114.554 0.041 0.000 2.853 157 T HA 0.487 4.837 4.350 -0.000 0.000 0.311 157 T C 1.227 175.904 174.700 -0.038 0.000 1.307 157 T CA 0.452 62.570 62.100 0.030 0.000 1.019 157 T CB 1.244 70.094 68.868 -0.030 0.000 1.264 157 T HN 1.223 nan 8.240 nan 0.000 0.497 158 T N 0.761 115.267 114.554 -0.080 0.000 2.951 158 T HA 0.233 4.583 4.350 -0.000 0.000 0.268 158 T C 0.810 175.443 174.700 -0.110 0.000 1.073 158 T CA 0.574 62.631 62.100 -0.072 0.000 1.134 158 T CB 0.010 68.847 68.868 -0.050 0.000 0.884 158 T HN 0.422 nan 8.240 nan 0.000 0.479 159 R N 0.856 121.254 120.500 -0.171 0.000 2.510 159 R HA 0.300 4.640 4.340 -0.000 0.000 0.287 159 R C 0.912 177.123 176.300 -0.149 0.000 1.084 159 R CA 0.294 56.308 56.100 -0.144 0.000 0.934 159 R CB 1.918 32.139 30.300 -0.132 0.000 1.201 159 R HN 0.380 nan 8.270 nan 0.000 0.431 160 S N 0.933 116.569 115.700 -0.107 0.000 2.440 160 S HA -0.122 4.348 4.470 -0.000 0.000 0.238 160 S C 1.667 176.230 174.600 -0.061 0.000 1.010 160 S CA 1.314 59.460 58.200 -0.089 0.000 0.972 160 S CB -0.020 63.133 63.200 -0.077 0.000 0.774 160 S HN 0.815 nan 8.310 nan 0.000 0.501 161 G N 1.075 109.838 108.800 -0.063 0.000 2.679 161 G HA2 0.127 4.087 3.960 -0.000 0.000 0.212 161 G HA3 0.127 4.087 3.960 -0.000 0.000 0.212 161 G C 1.233 176.109 174.900 -0.039 0.000 1.137 161 G CA 0.350 45.427 45.100 -0.040 0.000 0.787 161 G HN 0.544 nan 8.290 nan 0.000 0.534 162 L N -0.513 120.661 121.223 -0.082 0.000 2.270 162 L HA 0.224 4.563 4.340 -0.000 0.000 0.210 162 L C 0.833 177.728 176.870 0.041 0.000 1.104 162 L CA -0.389 54.410 54.840 -0.069 0.000 0.804 162 L CB -0.193 41.676 42.059 -0.317 0.000 0.937 162 L HN 0.082 nan 8.230 nan 0.000 0.450 163 L N 0.069 121.320 121.223 0.045 0.000 2.467 163 L HA 0.030 4.370 4.340 -0.000 0.000 0.270 163 L C 1.019 177.936 176.870 0.079 0.000 1.205 163 L CA 0.457 55.358 54.840 0.102 0.000 0.828 163 L CB 0.745 42.873 42.059 0.115 0.000 1.101 163 L HN 0.101 nan 8.230 nan 0.000 0.479 164 S N 0.294 116.043 115.700 0.081 0.000 2.579 164 S HA 0.033 4.503 4.470 -0.000 0.000 0.275 164 S C 1.304 175.932 174.600 0.047 0.000 1.345 164 S CA 0.066 58.292 58.200 0.044 0.000 1.031 164 S CB 0.959 64.169 63.200 0.016 0.000 0.892 164 S HN 0.668 nan 8.310 nan 0.000 0.529 165 S N 2.771 118.484 115.700 0.022 0.000 2.359 165 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 165 S C -0.861 173.758 174.600 0.032 0.000 1.035 165 S CA 1.570 59.785 58.200 0.025 0.000 1.018 165 S CB -1.601 61.602 63.200 0.006 0.000 0.876 165 S HN 0.744 nan 8.310 nan 0.000 0.448 166 P HA -0.045 nan 4.420 nan 0.000 0.214 166 P C 1.656 179.027 177.300 0.118 0.000 1.163 166 P CA 0.698 63.785 63.100 -0.023 0.000 0.883 166 P CB -0.143 31.404 31.700 -0.255 0.000 0.788 167 L N -0.283 121.004 121.223 0.107 0.000 2.083 167 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 167 L C 2.498 179.482 176.870 0.190 0.000 1.083 167 L CA 1.757 56.701 54.840 0.173 0.000 0.752 167 L CB -0.815 41.345 42.059 0.168 0.000 0.899 167 L HN -0.222 nan 8.230 nan 0.000 0.433 168 R N -0.739 119.901 120.500 0.233 0.000 2.120 168 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 168 R C 2.177 178.635 176.300 0.263 0.000 1.123 168 R CA 1.425 57.715 56.100 0.318 0.000 0.975 168 R CB -0.265 30.141 30.300 0.177 0.000 0.866 168 R HN 0.635 nan 8.270 nan 0.000 0.446 169 S N -0.313 115.476 115.700 0.148 0.000 2.603 169 S HA 0.045 4.515 4.470 -0.000 0.000 0.229 169 S C 1.466 176.096 174.600 0.049 0.000 0.972 169 S CA 0.042 58.301 58.200 0.099 0.000 0.935 169 S CB 0.068 63.313 63.200 0.075 0.000 0.769 169 S HN 0.253 nan 8.310 nan 0.000 0.536 170 R N 0.363 120.849 120.500 -0.023 0.000 2.210 170 R HA 0.311 4.651 4.340 -0.000 0.000 0.203 170 R C -0.378 175.793 176.300 -0.215 0.000 1.010 170 R CA 0.013 55.988 56.100 -0.208 0.000 1.008 170 R CB -0.669 29.371 30.300 -0.433 0.000 0.923 170 R HN 0.492 nan 8.270 nan 0.000 0.469 171 F N 0.132 120.113 119.950 0.051 0.000 2.472 171 F HA 0.210 4.737 4.527 -0.000 0.000 0.364 171 F C 1.806 177.639 175.800 0.056 0.000 1.090 171 F CA -0.146 57.903 58.000 0.083 0.000 1.188 171 F CB 1.170 40.209 39.000 0.065 0.000 1.105 171 F HN 0.026 nan 8.300 nan 0.000 0.536 172 G N 4.216 113.136 108.800 0.200 0.000 2.712 172 G HA2 0.152 4.112 3.960 -0.000 0.000 0.212 172 G HA3 0.152 4.112 3.960 -0.000 0.000 0.212 172 G C 0.352 175.312 174.900 0.099 0.000 1.142 172 G CA 0.155 45.315 45.100 0.101 0.000 0.789 172 G HN 0.526 nan 8.290 nan 0.000 0.535 173 I N 0.944 121.602 120.570 0.146 0.000 2.468 173 I HA 0.402 4.572 4.170 -0.000 0.000 0.285 173 I C -1.122 175.037 176.117 0.070 0.000 1.039 173 I CA -0.619 60.733 61.300 0.087 0.000 1.074 173 I CB 2.418 40.456 38.000 0.064 0.000 1.228 173 I HN -0.175 nan 8.210 nan 0.000 0.436 174 I N 7.124 127.708 120.570 0.024 0.000 2.382 174 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 174 I C -0.718 175.375 176.117 -0.040 0.000 1.002 174 I CA -0.526 60.757 61.300 -0.028 0.000 1.135 174 I CB 1.649 39.637 38.000 -0.021 0.000 1.288 174 I HN 0.338 nan 8.210 nan 0.000 0.448 175 L N 6.623 127.809 121.223 -0.061 0.000 2.295 175 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 175 L C -0.153 176.677 176.870 -0.066 0.000 1.018 175 L CA -0.582 54.223 54.840 -0.059 0.000 0.841 175 L CB 0.994 43.016 42.059 -0.062 0.000 1.218 175 L HN 0.484 nan 8.230 nan 0.000 0.424 176 E N 4.514 124.675 120.200 -0.064 0.000 2.089 176 E HA 0.323 4.673 4.350 -0.000 0.000 0.284 176 E C -0.834 175.718 176.600 -0.080 0.000 1.023 176 E CA -0.715 55.642 56.400 -0.072 0.000 0.819 176 E CB 2.066 31.726 29.700 -0.066 0.000 1.076 176 E HN 0.312 nan 8.360 nan 0.000 0.396 177 L N 3.310 124.482 121.223 -0.085 0.000 2.276 177 L HA 0.218 4.558 4.340 -0.000 0.000 0.286 177 L C 0.413 177.186 176.870 -0.161 0.000 1.061 177 L CA -0.053 54.726 54.840 -0.101 0.000 0.807 177 L CB 0.692 42.727 42.059 -0.040 0.000 1.177 177 L HN 0.348 nan 8.230 nan 0.000 0.429 178 D N 1.509 121.799 120.400 -0.182 0.000 2.384 178 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 178 D C -0.397 175.791 176.300 -0.187 0.000 1.029 178 D CA -0.526 53.346 54.000 -0.214 0.000 0.990 178 D CB 0.872 41.610 40.800 -0.104 0.000 1.175 178 D HN 0.106 nan 8.370 nan 0.000 0.532 179 F N 0.852 120.837 119.950 0.059 0.000 2.589 179 F HA 0.054 4.581 4.527 -0.000 0.000 0.352 179 F C 0.513 176.378 175.800 0.109 0.000 1.168 179 F CA 0.135 58.227 58.000 0.153 0.000 1.353 179 F CB 0.273 39.395 39.000 0.203 0.000 1.116 179 F HN 0.209 nan 8.300 nan 0.000 0.608 180 Y N 0.136 120.589 120.300 0.255 0.000 2.298 180 Y HA 0.247 4.797 4.550 -0.000 0.000 0.329 180 Y C 0.928 176.897 175.900 0.116 0.000 1.293 180 Y CA -1.202 56.977 58.100 0.132 0.000 1.388 180 Y CB 0.413 38.912 38.460 0.065 0.000 1.309 180 Y HN 0.572 nan 8.280 nan 0.000 0.544 181 T N -2.473 112.218 114.554 0.229 0.000 2.849 181 T HA 0.205 4.555 4.350 -0.000 0.000 0.284 181 T C 1.101 175.874 174.700 0.123 0.000 1.004 181 T CA -0.716 61.470 62.100 0.144 0.000 1.021 181 T CB 0.820 69.745 68.868 0.095 0.000 1.013 181 T HN 0.404 nan 8.240 nan 0.000 0.527 182 V N 1.632 121.596 119.914 0.082 0.000 2.332 182 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 182 V C 2.861 178.980 176.094 0.041 0.000 1.055 182 V CA 2.206 64.537 62.300 0.052 0.000 1.038 182 V CB -0.936 30.911 31.823 0.040 0.000 0.651 182 V HN 1.024 nan 8.190 nan 0.000 0.450 183 K N 0.070 120.497 120.400 0.046 0.000 2.057 183 K HA -0.246 4.073 4.320 -0.000 0.000 0.207 183 K C 2.125 178.748 176.600 0.040 0.000 1.049 183 K CA 2.023 58.331 56.287 0.036 0.000 0.931 183 K CB -0.113 32.409 32.500 0.036 0.000 0.714 183 K HN 0.583 nan 8.250 nan 0.000 0.440 184 E N 0.594 120.837 120.200 0.071 0.000 2.051 184 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 184 E C 2.115 178.731 176.600 0.027 0.000 0.991 184 E CA 1.292 57.745 56.400 0.089 0.000 0.799 184 E CB -0.067 29.760 29.700 0.211 0.000 0.748 184 E HN 0.276 nan 8.360 nan 0.000 0.449 185 L N 1.081 122.314 121.223 0.015 0.000 2.083 185 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 185 L C 2.636 179.470 176.870 -0.059 0.000 1.083 185 L CA 1.074 55.875 54.840 -0.066 0.000 0.752 185 L CB -0.397 41.630 42.059 -0.055 0.000 0.899 185 L HN 0.072 nan 8.230 nan 0.000 0.433 186 K N 0.613 120.998 120.400 -0.025 0.000 2.057 186 K HA -0.214 4.105 4.320 -0.000 0.000 0.207 186 K C 1.878 178.460 176.600 -0.029 0.000 1.049 186 K CA 1.655 57.928 56.287 -0.023 0.000 0.931 186 K CB 0.030 32.526 32.500 -0.007 0.000 0.714 186 K HN 0.411 nan 8.250 nan 0.000 0.440 187 E N 0.399 120.584 120.200 -0.024 0.000 2.110 187 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 187 E C 2.086 178.654 176.600 -0.053 0.000 0.988 187 E CA 1.196 57.580 56.400 -0.027 0.000 0.804 187 E CB -0.090 29.603 29.700 -0.012 0.000 0.745 187 E HN 0.345 nan 8.360 nan 0.000 0.458 188 I N 0.860 121.378 120.570 -0.085 0.000 2.315 188 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 188 I C 2.294 178.347 176.117 -0.107 0.000 1.117 188 I CA 0.968 62.191 61.300 -0.129 0.000 1.404 188 I CB -0.159 37.715 38.000 -0.210 0.000 1.071 188 I HN 0.102 nan 8.210 nan 0.000 0.419 189 I N 0.679 121.197 120.570 -0.088 0.000 2.202 189 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 189 I C 2.469 178.558 176.117 -0.047 0.000 1.091 189 I CA 1.474 62.733 61.300 -0.069 0.000 1.368 189 I CB -0.312 37.654 38.000 -0.057 0.000 1.058 189 I HN 0.124 nan 8.210 nan 0.000 0.410 190 K N 0.293 120.671 120.400 -0.037 0.000 2.097 190 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 190 K C 2.256 178.843 176.600 -0.022 0.000 1.049 190 K CA 1.164 57.438 56.287 -0.023 0.000 0.933 190 K CB -0.223 32.267 32.500 -0.016 0.000 0.717 190 K HN 0.244 nan 8.250 nan 0.000 0.442 191 R N 0.974 121.453 120.500 -0.034 0.000 2.075 191 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 191 R C 2.216 178.498 176.300 -0.030 0.000 1.126 191 R CA 1.375 57.456 56.100 -0.031 0.000 0.963 191 R CB -0.200 30.070 30.300 -0.050 0.000 0.858 191 R HN 0.167 nan 8.270 nan 0.000 0.435 192 A N 0.921 123.709 122.820 -0.052 0.000 1.877 192 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 192 A C 2.401 179.984 177.584 -0.002 0.000 1.186 192 A CA 1.664 53.670 52.037 -0.052 0.000 0.620 192 A CB -0.865 18.085 19.000 -0.083 0.000 0.822 192 A HN 0.550 nan 8.150 nan 0.000 0.443 193 A N -0.725 122.092 122.820 -0.004 0.000 1.883 193 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 193 A C 2.502 180.102 177.584 0.027 0.000 1.186 193 A CA 2.333 54.377 52.037 0.012 0.000 0.624 193 A CB -1.120 17.881 19.000 0.001 0.000 0.822 193 A HN 0.609 nan 8.150 nan 0.000 0.444 194 S N -0.567 115.145 115.700 0.020 0.000 2.383 194 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 194 S C 1.841 176.471 174.600 0.050 0.000 1.030 194 S CA 1.562 59.778 58.200 0.026 0.000 1.002 194 S CB -0.478 62.733 63.200 0.018 0.000 0.829 194 S HN 0.485 nan 8.310 nan 0.000 0.467 195 L N 0.330 121.599 121.223 0.077 0.000 2.291 195 L HA 0.131 4.471 4.340 -0.000 0.000 0.214 195 L C 1.982 178.973 176.870 0.202 0.000 1.120 195 L CA 0.729 55.663 54.840 0.155 0.000 0.799 195 L CB -0.248 41.933 42.059 0.204 0.000 0.925 195 L HN 0.388 nan 8.230 nan 0.000 0.446 196 M N -1.017 118.674 119.600 0.152 0.000 2.453 196 M HA 0.076 4.556 4.480 -0.000 0.000 0.239 196 M C -0.419 175.911 176.300 0.050 0.000 1.151 196 M CA 0.120 55.495 55.300 0.126 0.000 0.989 196 M CB 0.346 33.021 32.600 0.125 0.000 1.548 196 M HN 0.049 nan 8.290 nan 0.000 0.479 197 D N 1.812 122.234 120.400 0.037 0.000 2.699 197 D HA -0.099 4.541 4.640 -0.000 0.000 0.239 197 D C -0.685 175.623 176.300 0.013 0.000 1.136 197 D CA 0.629 54.639 54.000 0.015 0.000 0.668 197 D CB -1.366 39.433 40.800 -0.001 0.000 1.060 197 D HN 0.386 nan 8.370 nan 0.000 0.429 198 V N -2.752 117.172 119.914 0.017 0.000 2.760 198 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 198 V C 0.133 176.232 176.094 0.009 0.000 1.077 198 V CA -1.060 61.247 62.300 0.012 0.000 0.910 198 V CB 2.521 34.352 31.823 0.013 0.000 1.008 198 V HN -0.003 nan 8.190 nan 0.000 0.424 199 E N 3.470 123.674 120.200 0.006 0.000 2.343 199 E HA 0.711 5.061 4.350 -0.000 0.000 0.269 199 E C -0.814 175.788 176.600 0.002 0.000 1.047 199 E CA -0.492 55.911 56.400 0.004 0.000 0.874 199 E CB 2.644 32.346 29.700 0.003 0.000 1.033 199 E HN 0.788 nan 8.360 nan 0.000 0.409 200 I N 0.882 121.452 120.570 0.001 0.000 2.692 200 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 200 I C -1.034 175.083 176.117 -0.001 0.000 1.200 200 I CA -0.529 60.771 61.300 -0.001 0.000 1.036 200 I CB 1.658 39.656 38.000 -0.003 0.000 1.258 200 I HN 0.488 nan 8.210 nan 0.000 0.421 201 E N 4.628 124.828 120.200 -0.000 0.000 2.354 201 E HA 0.030 4.380 4.350 -0.000 0.000 0.269 201 E C 0.014 176.614 176.600 -0.000 0.000 1.036 201 E CA -0.050 56.351 56.400 0.001 0.000 0.876 201 E CB 1.340 31.041 29.700 0.001 0.000 1.009 201 E HN 0.675 nan 8.360 nan 0.000 0.416 202 D N 3.030 123.431 120.400 0.001 0.000 2.133 202 D HA -0.269 4.371 4.640 -0.000 0.000 0.192 202 D C 1.776 178.076 176.300 0.001 0.000 1.001 202 D CA 2.144 56.144 54.000 0.001 0.000 0.844 202 D CB 0.076 40.877 40.800 0.002 0.000 0.944 202 D HN 0.530 nan 8.370 nan 0.000 0.447 203 A N 0.278 123.100 122.820 0.002 0.000 1.908 203 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 203 A C 2.400 179.985 177.584 0.002 0.000 1.181 203 A CA 2.494 54.533 52.037 0.004 0.000 0.627 203 A CB -1.160 17.842 19.000 0.005 0.000 0.818 203 A HN 0.394 nan 8.150 nan 0.000 0.445 204 A N -0.431 122.389 122.820 0.001 0.000 1.930 204 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 204 A C 2.482 180.063 177.584 -0.005 0.000 1.175 204 A CA 1.831 53.867 52.037 -0.001 0.000 0.627 204 A CB -0.914 18.085 19.000 -0.001 0.000 0.815 204 A HN 1.042 nan 8.150 nan 0.000 0.443 205 A N -0.122 122.694 122.820 -0.006 0.000 1.933 205 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 205 A C 1.951 179.529 177.584 -0.011 0.000 1.175 205 A CA 2.068 54.098 52.037 -0.012 0.000 0.628 205 A CB -0.451 18.542 19.000 -0.012 0.000 0.814 205 A HN 0.566 nan 8.150 nan 0.000 0.444 206 E N -0.252 119.946 120.200 -0.004 0.000 2.077 206 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 206 E C 1.979 178.579 176.600 -0.000 0.000 0.989 206 E CA 1.743 58.142 56.400 -0.000 0.000 0.800 206 E CB -0.357 29.346 29.700 0.005 0.000 0.746 206 E HN 0.585 nan 8.360 nan 0.000 0.452 207 M N -0.245 119.356 119.600 0.001 0.000 2.117 207 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 207 M C 1.915 178.212 176.300 -0.005 0.000 1.065 207 M CA 1.596 56.898 55.300 0.002 0.000 1.114 207 M CB -0.097 32.506 32.600 0.004 0.000 1.361 207 M HN 0.212 nan 8.290 nan 0.000 0.408 208 I N 0.119 120.681 120.570 -0.013 0.000 2.252 208 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 208 I C 2.618 178.714 176.117 -0.035 0.000 1.102 208 I CA 1.113 62.398 61.300 -0.024 0.000 1.385 208 I CB -0.716 37.267 38.000 -0.029 0.000 1.064 208 I HN 0.367 nan 8.210 nan 0.000 0.414 209 A N 0.815 123.616 122.820 -0.031 0.000 1.933 209 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 209 A C 2.279 179.846 177.584 -0.028 0.000 1.175 209 A CA 1.564 53.580 52.037 -0.035 0.000 0.628 209 A CB -0.454 18.534 19.000 -0.021 0.000 0.814 209 A HN 0.319 nan 8.150 nan 0.000 0.444 210 K N -0.866 119.528 120.400 -0.011 0.000 2.362 210 K HA -0.040 4.280 4.320 -0.000 0.000 0.200 210 K C 1.312 177.907 176.600 -0.009 0.000 1.046 210 K CA 0.972 57.262 56.287 0.004 0.000 0.952 210 K CB -0.045 32.466 32.500 0.018 0.000 0.753 210 K HN 0.386 nan 8.250 nan 0.000 0.466 211 R N -0.544 119.936 120.500 -0.032 0.000 2.468 211 R HA 0.155 4.495 4.340 -0.000 0.000 0.280 211 R C 0.707 176.940 176.300 -0.111 0.000 0.963 211 R CA -0.079 55.991 56.100 -0.051 0.000 1.083 211 R CB 0.792 31.077 30.300 -0.024 0.000 1.200 211 R HN -0.081 nan 8.270 nan 0.000 0.541 212 S N 0.704 116.319 115.700 -0.141 0.000 2.605 212 S HA 0.111 4.580 4.470 -0.000 0.000 0.217 212 S C 0.300 174.709 174.600 -0.317 0.000 0.958 212 S CA -0.232 57.860 58.200 -0.180 0.000 0.919 212 S CB 0.122 63.242 63.200 -0.134 0.000 0.780 212 S HN 0.307 nan 8.310 nan 0.000 0.507 213 R N 0.499 120.671 120.500 -0.548 0.000 3.516 213 R HA -0.205 4.135 4.340 -0.000 0.000 0.271 213 R C 1.002 176.739 176.300 -0.938 0.000 1.098 213 R CA 0.304 55.633 56.100 -1.286 0.000 0.732 213 R CB -2.362 27.300 30.300 -1.063 0.000 1.152 213 R HN 0.574 nan 8.270 nan 0.000 0.455 214 G N -1.017 107.549 108.800 -0.390 0.000 2.187 214 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.261 214 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.261 214 G C 0.085 175.118 174.900 0.222 0.000 1.000 214 G CA 0.967 46.073 45.100 0.010 0.000 0.718 214 G HN 0.400 nan 8.290 nan 0.000 0.519 215 T N 0.325 114.889 114.554 0.017 0.000 2.809 215 T HA 0.514 4.864 4.350 -0.000 0.000 0.284 215 T C -1.202 173.404 174.700 -0.157 0.000 0.992 215 T CA -0.984 61.127 62.100 0.019 0.000 0.957 215 T CB 2.735 71.629 68.868 0.043 0.000 0.942 215 T HN -0.111 nan 8.240 nan 0.000 0.439 216 P HA -0.110 nan 4.420 nan 0.000 0.215 216 P C 1.704 178.877 177.300 -0.212 0.000 1.157 216 P CA 0.771 63.657 63.100 -0.357 0.000 0.868 216 P CB 0.259 31.648 31.700 -0.519 0.000 0.788 217 R N -0.007 120.403 120.500 -0.150 0.000 2.096 217 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 217 R C 2.148 178.388 176.300 -0.099 0.000 1.139 217 R CA 1.708 57.744 56.100 -0.107 0.000 0.952 217 R CB -0.879 29.383 30.300 -0.064 0.000 0.854 217 R HN 0.148 nan 8.270 nan 0.000 0.436 218 I N 0.580 121.091 120.570 -0.099 0.000 2.202 218 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 218 I C 2.636 178.693 176.117 -0.101 0.000 1.091 218 I CA 1.229 62.472 61.300 -0.095 0.000 1.368 218 I CB -0.475 37.456 38.000 -0.115 0.000 1.058 218 I HN 0.312 nan 8.210 nan 0.000 0.410 219 A N 1.075 123.822 122.820 -0.122 0.000 1.908 219 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 219 A C 2.259 179.782 177.584 -0.103 0.000 1.181 219 A CA 1.715 53.683 52.037 -0.115 0.000 0.627 219 A CB -0.860 18.057 19.000 -0.138 0.000 0.818 219 A HN 0.415 nan 8.150 nan 0.000 0.445 220 I N -1.156 119.344 120.570 -0.117 0.000 2.353 220 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 220 I C 2.722 178.792 176.117 -0.079 0.000 1.119 220 I CA 1.080 62.315 61.300 -0.109 0.000 1.417 220 I CB -0.274 37.642 38.000 -0.140 0.000 1.078 220 I HN 0.248 nan 8.210 nan 0.000 0.421 221 R N 0.563 121.021 120.500 -0.071 0.000 2.075 221 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 221 R C 2.321 178.598 176.300 -0.037 0.000 1.126 221 R CA 1.228 57.299 56.100 -0.048 0.000 0.963 221 R CB -0.409 29.865 30.300 -0.043 0.000 0.858 221 R HN 0.324 nan 8.270 nan 0.000 0.435 222 L N 0.024 121.220 121.223 -0.045 0.000 2.083 222 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 222 L C 2.295 179.147 176.870 -0.029 0.000 1.083 222 L CA 1.361 56.180 54.840 -0.035 0.000 0.752 222 L CB -0.646 41.388 42.059 -0.042 0.000 0.899 222 L HN 0.239 nan 8.230 nan 0.000 0.433 223 T N -0.769 113.763 114.554 -0.037 0.000 2.788 223 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 223 T C 1.907 176.598 174.700 -0.014 0.000 1.044 223 T CA 1.474 63.558 62.100 -0.028 0.000 1.139 223 T CB -0.110 68.736 68.868 -0.038 0.000 0.867 223 T HN 0.085 nan 8.240 nan 0.000 0.454 224 K N 1.206 121.598 120.400 -0.013 0.000 2.097 224 K HA 0.014 4.334 4.320 -0.000 0.000 0.205 224 K C 2.325 178.928 176.600 0.004 0.000 1.050 224 K CA 1.058 57.347 56.287 0.003 0.000 0.938 224 K CB -0.062 32.442 32.500 0.006 0.000 0.718 224 K HN 0.042 nan 8.250 nan 0.000 0.442 225 R N -0.035 120.463 120.500 -0.003 0.000 2.090 225 R HA 0.015 4.355 4.340 -0.000 0.000 0.228 225 R C 2.218 178.518 176.300 -0.001 0.000 1.110 225 R CA 1.129 57.229 56.100 -0.001 0.000 0.973 225 R CB -0.749 29.548 30.300 -0.004 0.000 0.869 225 R HN 0.120 nan 8.270 nan 0.000 0.440 226 V N 1.276 121.188 119.914 -0.004 0.000 2.515 226 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 226 V C 2.610 178.704 176.094 0.000 0.000 1.058 226 V CA 1.614 63.912 62.300 -0.003 0.000 1.064 226 V CB -0.591 31.228 31.823 -0.006 0.000 0.675 226 V HN 0.289 nan 8.190 nan 0.000 0.461 227 R N 0.268 120.770 120.500 0.003 0.000 2.096 227 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 227 R C 1.971 178.275 176.300 0.006 0.000 1.127 227 R CA 1.988 58.092 56.100 0.007 0.000 0.968 227 R CB -0.317 29.991 30.300 0.013 0.000 0.861 227 R HN 0.467 nan 8.270 nan 0.000 0.440 228 D N 0.387 120.791 120.400 0.006 0.000 2.117 228 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 228 D C 1.733 178.035 176.300 0.003 0.000 0.987 228 D CA 1.291 55.294 54.000 0.005 0.000 0.829 228 D CB -0.154 40.649 40.800 0.005 0.000 0.961 228 D HN 0.215 nan 8.370 nan 0.000 0.460 229 M N 0.515 120.116 119.600 0.003 0.000 2.132 229 M HA -0.045 4.435 4.480 -0.000 0.000 0.263 229 M C 1.995 178.296 176.300 0.002 0.000 1.065 229 M CA 1.027 56.328 55.300 0.002 0.000 1.122 229 M CB -0.469 32.132 32.600 0.001 0.000 1.365 229 M HN 0.081 nan 8.290 nan 0.000 0.411 230 L N -0.923 120.301 121.223 0.002 0.000 2.079 230 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 230 L C 1.809 178.680 176.870 0.002 0.000 1.081 230 L CA 1.993 56.834 54.840 0.002 0.000 0.752 230 L CB -0.782 41.278 42.059 0.002 0.000 0.896 230 L HN 0.336 nan 8.230 nan 0.000 0.433 231 T N -0.353 114.202 114.554 0.002 0.000 2.737 231 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 231 T C 1.901 176.601 174.700 0.001 0.000 1.038 231 T CA 1.869 63.969 62.100 0.001 0.000 1.144 231 T CB -0.524 68.345 68.868 0.002 0.000 0.866 231 T HN 0.471 nan 8.240 nan 0.000 0.434 232 V N 1.460 121.374 119.914 0.001 0.000 2.515 232 V HA -0.035 4.085 4.120 -0.000 0.000 0.250 232 V C 2.494 178.589 176.094 0.001 0.000 1.058 232 V CA 1.472 63.772 62.300 0.001 0.000 1.064 232 V CB -1.376 30.448 31.823 0.001 0.000 0.675 232 V HN 0.466 nan 8.190 nan 0.000 0.461 233 V N -2.849 117.066 119.914 0.001 0.000 3.541 233 V HA 0.310 4.430 4.120 -0.000 0.000 0.267 233 V C 1.127 177.222 176.094 0.000 0.000 1.213 233 V CA 0.395 62.696 62.300 0.001 0.000 1.149 233 V CB -1.409 30.415 31.823 0.001 0.000 0.822 233 V HN 0.715 nan 8.190 nan 0.000 0.462 234 K N 0.262 120.663 120.400 0.000 0.000 3.393 234 K HA -0.124 4.196 4.320 -0.000 0.000 0.272 234 K C 0.210 176.810 176.600 0.000 0.000 1.004 234 K CA 0.501 56.788 56.287 0.000 0.000 0.764 234 K CB -1.818 30.682 32.500 -0.000 0.000 1.373 234 K HN 0.953 nan 8.250 nan 0.000 0.458 235 A N 1.038 123.858 122.820 0.001 0.000 2.306 235 A HA 0.369 4.688 4.320 -0.000 0.000 0.330 235 A C 1.114 178.698 177.584 0.001 0.000 1.146 235 A CA -0.216 51.822 52.037 0.001 0.000 0.827 235 A CB 0.605 19.606 19.000 0.001 0.000 1.178 235 A HN 0.436 nan 8.150 nan 0.000 0.490 236 D N 0.313 120.714 120.400 0.001 0.000 2.289 236 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 236 D C 0.446 176.747 176.300 0.001 0.000 0.966 236 D CA 0.515 54.515 54.000 0.001 0.000 0.868 236 D CB 0.169 40.969 40.800 0.001 0.000 0.943 236 D HN 0.679 nan 8.370 nan 0.000 0.514 237 R N -0.504 119.997 120.500 0.001 0.000 2.634 237 R HA 0.441 4.781 4.340 -0.000 0.000 0.263 237 R C -1.143 175.158 176.300 0.001 0.000 1.060 237 R CA -0.861 55.240 56.100 0.002 0.000 0.898 237 R CB 0.351 30.652 30.300 0.002 0.000 1.253 237 R HN -0.165 nan 8.270 nan 0.000 0.461 238 I N 3.542 124.112 120.570 0.001 0.000 2.587 238 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 238 I C -0.170 175.947 176.117 0.000 0.000 1.134 238 I CA 0.038 61.338 61.300 0.000 0.000 1.410 238 I CB 0.095 38.095 38.000 -0.001 0.000 1.392 238 I HN 0.731 nan 8.210 nan 0.000 0.545 239 N N 2.330 121.031 118.700 0.001 0.000 2.619 239 N HA 0.324 5.064 4.740 -0.000 0.000 0.294 239 N C 0.745 176.256 175.510 0.002 0.000 1.279 239 N CA -0.484 52.567 53.050 0.002 0.000 0.867 239 N CB 0.220 38.708 38.487 0.002 0.000 1.329 239 N HN 0.491 nan 8.380 nan 0.000 0.557 240 T N -4.032 110.524 114.554 0.003 0.000 2.788 240 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 240 T C 1.171 175.873 174.700 0.004 0.000 1.044 240 T CA 1.659 63.762 62.100 0.004 0.000 1.139 240 T CB -0.515 68.356 68.868 0.006 0.000 0.867 240 T HN 0.542 nan 8.240 nan 0.000 0.454 241 D N 1.474 121.876 120.400 0.004 0.000 2.097 241 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 241 D C 1.963 178.265 176.300 0.003 0.000 0.989 241 D CA 0.900 54.902 54.000 0.004 0.000 0.827 241 D CB -0.488 40.314 40.800 0.003 0.000 0.966 241 D HN 0.511 nan 8.370 nan 0.000 0.456 242 I N -0.310 120.262 120.570 0.002 0.000 2.286 242 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 242 I C 2.419 178.537 176.117 0.001 0.000 1.115 242 I CA 0.423 61.724 61.300 0.002 0.000 1.392 242 I CB -0.055 37.945 38.000 0.001 0.000 1.065 242 I HN -0.031 nan 8.210 nan 0.000 0.418 243 V N 1.054 120.968 119.914 0.001 0.000 2.295 243 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 243 V C 2.381 178.477 176.094 0.003 0.000 1.049 243 V CA 1.712 64.012 62.300 0.000 0.000 1.024 243 V CB -0.512 31.311 31.823 -0.000 0.000 0.648 243 V HN 0.361 nan 8.190 nan 0.000 0.447 244 L N -0.537 120.689 121.223 0.005 0.000 2.042 244 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 244 L C 2.597 179.470 176.870 0.006 0.000 1.076 244 L CA 1.732 56.576 54.840 0.007 0.000 0.749 244 L CB -0.671 41.393 42.059 0.008 0.000 0.893 244 L HN 0.293 nan 8.230 nan 0.000 0.432 245 K N -0.543 119.859 120.400 0.004 0.000 2.057 245 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 245 K C 2.099 178.701 176.600 0.003 0.000 1.049 245 K CA 1.872 58.161 56.287 0.003 0.000 0.931 245 K CB -0.287 32.214 32.500 0.003 0.000 0.714 245 K HN 0.307 nan 8.250 nan 0.000 0.440 246 T N 1.141 115.697 114.554 0.002 0.000 2.737 246 T HA -0.129 4.220 4.350 -0.000 0.000 0.265 246 T C 1.760 176.462 174.700 0.003 0.000 1.038 246 T CA 1.139 63.240 62.100 0.002 0.000 1.144 246 T CB -0.125 68.743 68.868 -0.000 0.000 0.866 246 T HN 0.042 nan 8.240 nan 0.000 0.434 247 M N 1.409 121.011 119.600 0.003 0.000 2.202 247 M HA -0.052 4.428 4.480 -0.000 0.000 0.262 247 M C 1.990 178.294 176.300 0.008 0.000 1.063 247 M CA 1.324 56.627 55.300 0.006 0.000 1.097 247 M CB -0.586 32.019 32.600 0.008 0.000 1.382 247 M HN 0.294 nan 8.290 nan 0.000 0.413 248 E N -1.491 118.713 120.200 0.007 0.000 2.107 248 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 248 E C 1.958 178.561 176.600 0.005 0.000 0.982 248 E CA 1.236 57.640 56.400 0.006 0.000 0.809 248 E CB -0.081 29.622 29.700 0.004 0.000 0.756 248 E HN 0.280 nan 8.360 nan 0.000 0.459 249 V N 1.286 121.203 119.914 0.005 0.000 2.453 249 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 249 V C 2.031 178.130 176.094 0.007 0.000 1.048 249 V CA 1.289 63.592 62.300 0.005 0.000 1.049 249 V CB -0.257 31.569 31.823 0.004 0.000 0.672 249 V HN 0.271 nan 8.190 nan 0.000 0.457 250 L N -0.354 120.873 121.223 0.008 0.000 2.554 250 L HA 0.167 4.506 4.340 -0.000 0.000 0.226 250 L C 0.822 177.702 176.870 0.016 0.000 1.137 250 L CA 0.303 55.150 54.840 0.011 0.000 0.863 250 L CB -0.603 41.461 42.059 0.008 0.000 0.985 250 L HN 0.424 nan 8.230 nan 0.000 0.451 251 N N 0.207 118.915 118.700 0.014 0.000 2.758 251 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 251 N C -0.763 174.760 175.510 0.021 0.000 1.076 251 N CA 0.464 53.523 53.050 0.016 0.000 0.696 251 N CB -0.733 37.766 38.487 0.019 0.000 0.979 251 N HN 0.081 nan 8.380 nan 0.000 0.550 252 I N 1.057 121.638 120.570 0.019 0.000 2.339 252 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 252 I C 0.781 176.916 176.117 0.030 0.000 0.994 252 I CA -0.741 60.572 61.300 0.022 0.000 1.191 252 I CB 0.984 38.990 38.000 0.011 0.000 1.343 252 I HN 0.176 nan 8.210 nan 0.000 0.458 253 D N 4.155 124.585 120.400 0.050 0.000 2.447 253 D HA 0.053 4.693 4.640 -0.000 0.000 0.265 253 D C 0.733 177.092 176.300 0.099 0.000 1.250 253 D CA -0.346 53.702 54.000 0.080 0.000 1.046 253 D CB 0.551 41.421 40.800 0.116 0.000 1.095 253 D HN 0.534 nan 8.370 nan 0.000 0.555 254 D N -1.279 119.203 120.400 0.137 0.000 2.263 254 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 254 D C 0.955 177.320 176.300 0.109 0.000 0.971 254 D CA 0.906 54.976 54.000 0.116 0.000 0.867 254 D CB -0.226 40.649 40.800 0.125 0.000 0.929 254 D HN 0.328 nan 8.370 nan 0.000 0.492 255 E N -0.444 119.831 120.200 0.126 0.000 2.479 255 E HA 0.182 4.532 4.350 -0.000 0.000 0.193 255 E C 1.612 178.258 176.600 0.076 0.000 1.049 255 E CA 0.503 56.945 56.400 0.070 0.000 0.870 255 E CB 0.314 29.938 29.700 -0.128 0.000 0.944 255 E HN 0.470 nan 8.360 nan 0.000 0.492 256 G N 1.300 110.126 108.800 0.043 0.000 2.184 256 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 256 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 256 G C 0.374 175.263 174.900 -0.019 0.000 0.975 256 G CA 0.334 45.425 45.100 -0.014 0.000 0.642 256 G HN 0.251 nan 8.290 nan 0.000 0.536 257 L N 1.649 122.879 121.223 0.012 0.000 2.426 257 L HA 0.454 4.794 4.340 -0.000 0.000 0.271 257 L C 0.861 177.750 176.870 0.031 0.000 1.169 257 L CA -0.282 54.560 54.840 0.003 0.000 0.836 257 L CB 0.430 42.454 42.059 -0.059 0.000 1.112 257 L HN 0.444 nan 8.230 nan 0.000 0.465 258 D N 0.758 121.194 120.400 0.060 0.000 2.549 258 D HA 0.125 4.765 4.640 -0.000 0.000 0.270 258 D C 0.666 177.014 176.300 0.080 0.000 1.181 258 D CA -0.630 53.418 54.000 0.079 0.000 1.070 258 D CB 0.557 41.428 40.800 0.118 0.000 1.154 258 D HN 0.474 nan 8.370 nan 0.000 0.602 259 E N -1.072 119.181 120.200 0.089 0.000 2.070 259 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 259 E C 1.651 178.314 176.600 0.105 0.000 1.004 259 E CA 1.096 57.545 56.400 0.081 0.000 0.805 259 E CB -0.323 29.427 29.700 0.083 0.000 0.744 259 E HN 0.397 nan 8.360 nan 0.000 0.451 260 F N 2.188 122.118 119.950 -0.034 0.000 2.186 260 F HA -0.156 4.370 4.527 -0.000 0.000 0.299 260 F C 1.775 177.497 175.800 -0.130 0.000 1.090 260 F CA 1.266 59.183 58.000 -0.137 0.000 1.307 260 F CB -0.083 38.731 39.000 -0.309 0.000 1.019 260 F HN -0.090 nan 8.300 nan 0.000 0.489 261 D N 0.039 120.417 120.400 -0.036 0.000 2.104 261 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 261 D C 2.418 178.603 176.300 -0.192 0.000 0.994 261 D CA 1.279 55.223 54.000 -0.094 0.000 0.830 261 D CB -0.292 40.526 40.800 0.031 0.000 0.959 261 D HN 0.333 nan 8.370 nan 0.000 0.452 262 R N 0.655 121.081 120.500 -0.124 0.000 2.096 262 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 262 R C 2.303 178.511 176.300 -0.154 0.000 1.127 262 R CA 0.833 56.863 56.100 -0.118 0.000 0.968 262 R CB -0.118 30.148 30.300 -0.055 0.000 0.861 262 R HN 0.118 nan 8.270 nan 0.000 0.440 263 K N 1.070 121.358 120.400 -0.187 0.000 2.057 263 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 263 K C 1.984 178.401 176.600 -0.305 0.000 1.049 263 K CA 1.254 57.420 56.287 -0.202 0.000 0.931 263 K CB -0.042 32.366 32.500 -0.152 0.000 0.714 263 K HN 0.084 nan 8.250 nan 0.000 0.440 264 I N 1.011 121.284 120.570 -0.495 0.000 2.142 264 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 264 I C 2.167 178.137 176.117 -0.243 0.000 1.078 264 I CA 1.266 62.312 61.300 -0.423 0.000 1.343 264 I CB -0.265 37.450 38.000 -0.476 0.000 1.046 264 I HN 0.173 nan 8.210 nan 0.000 0.405 265 L N 0.343 121.430 121.223 -0.227 0.000 2.046 265 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 265 L C 2.536 179.254 176.870 -0.254 0.000 1.077 265 L CA 1.556 56.270 54.840 -0.209 0.000 0.747 265 L CB -0.670 41.271 42.059 -0.196 0.000 0.896 265 L HN 0.186 nan 8.230 nan 0.000 0.432 266 K N -0.614 119.656 120.400 -0.218 0.000 2.148 266 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 266 K C 2.094 178.595 176.600 -0.164 0.000 1.050 266 K CA 1.608 57.763 56.287 -0.219 0.000 0.942 266 K CB -0.235 32.226 32.500 -0.065 0.000 0.724 266 K HN 0.282 nan 8.250 nan 0.000 0.446 267 T N 1.666 116.154 114.554 -0.109 0.000 2.777 267 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 267 T C 1.897 176.624 174.700 0.045 0.000 1.040 267 T CA 0.961 63.044 62.100 -0.028 0.000 1.141 267 T CB -0.112 68.757 68.868 0.001 0.000 0.868 267 T HN 0.126 nan 8.240 nan 0.000 0.444 268 I N 0.488 121.061 120.570 0.005 0.000 2.252 268 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 268 I C 2.225 178.343 176.117 0.003 0.000 1.102 268 I CA 1.198 62.540 61.300 0.069 0.000 1.385 268 I CB -0.360 37.614 38.000 -0.044 0.000 1.064 268 I HN 0.211 nan 8.210 nan 0.000 0.414 269 I N 0.534 120.992 120.570 -0.186 0.000 2.142 269 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 269 I C 2.493 178.524 176.117 -0.144 0.000 1.078 269 I CA 1.664 62.789 61.300 -0.292 0.000 1.343 269 I CB -0.295 37.249 38.000 -0.758 0.000 1.046 269 I HN 0.252 nan 8.210 nan 0.000 0.405 270 E N 0.543 120.659 120.200 -0.141 0.000 2.060 270 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 270 E C 2.258 178.810 176.600 -0.079 0.000 0.974 270 E CA 1.087 57.452 56.400 -0.059 0.000 0.808 270 E CB 0.092 29.779 29.700 -0.022 0.000 0.768 270 E HN 0.484 nan 8.360 nan 0.000 0.453 271 I N -0.380 120.111 120.570 -0.133 0.000 2.480 271 I HA -0.147 4.022 4.170 -0.000 0.000 0.251 271 I C 1.034 176.849 176.117 -0.504 0.000 1.124 271 I CA 0.874 61.975 61.300 -0.333 0.000 1.444 271 I CB 0.146 37.872 38.000 -0.457 0.000 1.098 271 I HN 0.056 nan 8.210 nan 0.000 0.428 272 Y N 0.608 120.892 120.300 -0.026 0.000 2.681 272 Y HA 0.343 4.893 4.550 -0.000 0.000 0.267 272 Y C 0.391 176.292 175.900 0.001 0.000 1.166 272 Y CA -0.637 57.456 58.100 -0.013 0.000 1.209 272 Y CB 0.046 38.495 38.460 -0.019 0.000 1.161 272 Y HN -0.036 nan 8.280 nan 0.000 0.534 273 R N 0.071 120.620 120.500 0.082 0.000 3.502 273 R HA -0.269 4.071 4.340 -0.000 0.000 0.266 273 R C 1.317 177.701 176.300 0.140 0.000 1.077 273 R CA 0.804 56.960 56.100 0.093 0.000 0.718 273 R CB -2.096 28.247 30.300 0.072 0.000 1.120 273 R HN 0.747 nan 8.270 nan 0.000 0.457 274 G N -2.024 106.858 108.800 0.137 0.000 2.195 274 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.246 274 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.246 274 G C 0.668 175.632 174.900 0.108 0.000 0.984 274 G CA 0.137 45.333 45.100 0.160 0.000 0.633 274 G HN 1.476 nan 8.290 nan 0.000 0.525 275 G N -0.606 108.260 108.800 0.110 0.000 2.631 275 G HA2 0.349 4.308 3.960 -0.000 0.000 0.504 275 G HA3 0.349 4.308 3.960 -0.000 0.000 0.504 275 G C -2.043 172.892 174.900 0.059 0.000 1.306 275 G CA 0.178 45.315 45.100 0.063 0.000 0.897 275 G HN 1.105 nan 8.290 nan 0.000 0.520 276 P HA 0.521 nan 4.420 nan 0.000 0.275 276 P C -0.637 176.633 177.300 -0.051 0.000 1.227 276 P CA -0.179 62.916 63.100 -0.009 0.000 0.781 276 P CB 1.829 33.525 31.700 -0.007 0.000 0.906 277 V N 2.452 122.282 119.914 -0.140 0.000 2.686 277 V HA 0.634 4.754 4.120 -0.000 0.000 0.306 277 V C 0.240 176.193 176.094 -0.235 0.000 1.065 277 V CA -0.519 61.598 62.300 -0.305 0.000 0.894 277 V CB 1.823 33.196 31.823 -0.752 0.000 1.004 277 V HN 0.799 nan 8.190 nan 0.000 0.424 278 G N 3.840 112.525 108.800 -0.191 0.000 2.544 278 G HA2 0.310 4.270 3.960 -0.000 0.000 0.242 278 G HA3 0.310 4.270 3.960 -0.000 0.000 0.242 278 G C 0.566 175.392 174.900 -0.123 0.000 1.247 278 G CA 0.179 45.208 45.100 -0.118 0.000 0.840 278 G HN 1.003 nan 8.290 nan 0.000 0.578 279 L N 1.288 122.469 121.223 -0.070 0.000 2.012 279 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 279 L C 2.362 179.211 176.870 -0.034 0.000 1.073 279 L CA 1.952 56.764 54.840 -0.046 0.000 0.748 279 L CB -0.564 41.487 42.059 -0.014 0.000 0.891 279 L HN 0.554 nan 8.230 nan 0.000 0.431 280 N N 0.169 118.855 118.700 -0.023 0.000 2.120 280 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 280 N C 1.827 177.332 175.510 -0.008 0.000 1.024 280 N CA 1.579 54.626 53.050 -0.005 0.000 0.852 280 N CB -0.517 37.971 38.487 0.002 0.000 1.003 280 N HN 0.546 nan 8.380 nan 0.000 0.424 281 A N 1.137 123.935 122.820 -0.036 0.000 1.902 281 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 281 A C 2.246 179.809 177.584 -0.035 0.000 1.181 281 A CA 0.956 52.978 52.037 -0.026 0.000 0.623 281 A CB -0.701 18.256 19.000 -0.072 0.000 0.818 281 A HN 0.224 nan 8.150 nan 0.000 0.443 282 L N -0.260 120.880 121.223 -0.138 0.000 2.056 282 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 282 L C 2.649 179.521 176.870 0.004 0.000 1.078 282 L CA 2.135 56.907 54.840 -0.112 0.000 0.749 282 L CB -0.808 41.150 42.059 -0.169 0.000 0.901 282 L HN 0.336 nan 8.230 nan 0.000 0.433 283 A N -0.417 122.409 122.820 0.011 0.000 1.902 283 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 283 A C 2.459 180.079 177.584 0.061 0.000 1.181 283 A CA 1.845 53.912 52.037 0.050 0.000 0.623 283 A CB -1.200 17.828 19.000 0.046 0.000 0.818 283 A HN 0.569 nan 8.150 nan 0.000 0.443 284 A N -0.849 122.003 122.820 0.053 0.000 1.902 284 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 284 A C 2.487 180.115 177.584 0.073 0.000 1.181 284 A CA 2.206 54.278 52.037 0.058 0.000 0.623 284 A CB -0.916 18.117 19.000 0.055 0.000 0.818 284 A HN 0.588 nan 8.150 nan 0.000 0.443 285 S N -0.696 115.065 115.700 0.101 0.000 2.383 285 S HA -0.020 4.450 4.470 -0.000 0.000 0.227 285 S C 1.746 176.402 174.600 0.093 0.000 1.026 285 S CA 1.251 59.520 58.200 0.115 0.000 0.981 285 S CB -0.394 62.930 63.200 0.206 0.000 0.818 285 S HN 0.485 nan 8.310 nan 0.000 0.472 286 L N 0.562 121.845 121.223 0.099 0.000 2.492 286 L HA 0.247 4.587 4.340 -0.000 0.000 0.223 286 L C 1.601 178.542 176.870 0.118 0.000 1.132 286 L CA 0.448 55.365 54.840 0.127 0.000 0.850 286 L CB -0.502 41.660 42.059 0.173 0.000 0.966 286 L HN 0.537 nan 8.230 nan 0.000 0.454 287 G N 1.175 110.024 108.800 0.080 0.000 2.225 287 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.264 287 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.264 287 G C 0.001 174.922 174.900 0.035 0.000 1.060 287 G CA 0.324 45.454 45.100 0.050 0.000 0.833 287 G HN 0.318 nan 8.290 nan 0.000 0.498 288 V N -4.708 115.240 119.914 0.056 0.000 3.130 288 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 288 V C 0.101 176.228 176.094 0.055 0.000 1.158 288 V CA -1.723 60.600 62.300 0.038 0.000 1.029 288 V CB 2.042 33.890 31.823 0.042 0.000 1.057 288 V HN 0.159 nan 8.190 nan 0.000 0.436 289 E N 1.138 121.368 120.200 0.049 0.000 2.392 289 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 289 E C 1.260 177.906 176.600 0.077 0.000 1.024 289 E CA 0.501 56.934 56.400 0.056 0.000 0.903 289 E CB 1.666 31.397 29.700 0.052 0.000 0.963 289 E HN 0.980 nan 8.360 nan 0.000 0.432 290 A N 3.658 126.517 122.820 0.066 0.000 1.978 290 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 290 A C 1.531 179.167 177.584 0.087 0.000 1.170 290 A CA 1.817 53.895 52.037 0.068 0.000 0.636 290 A CB -0.223 18.806 19.000 0.048 0.000 0.810 290 A HN 0.502 nan 8.150 nan 0.000 0.448 291 D N -0.572 119.880 120.400 0.087 0.000 2.097 291 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 291 D C 2.000 178.377 176.300 0.129 0.000 0.989 291 D CA 1.886 55.946 54.000 0.100 0.000 0.827 291 D CB -0.564 40.296 40.800 0.100 0.000 0.966 291 D HN 0.399 nan 8.370 nan 0.000 0.456 292 T N 0.521 115.160 114.554 0.142 0.000 2.849 292 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 292 T C 1.725 176.617 174.700 0.319 0.000 1.066 292 T CA 0.458 62.680 62.100 0.203 0.000 1.130 292 T CB -0.115 68.857 68.868 0.174 0.000 0.864 292 T HN 0.009 nan 8.240 nan 0.000 0.481 293 L N 1.452 122.827 121.223 0.253 0.000 2.071 293 L HA 0.064 4.404 4.340 -0.000 0.000 0.201 293 L C 2.682 179.684 176.870 0.220 0.000 1.076 293 L CA 1.756 56.759 54.840 0.272 0.000 0.755 293 L CB -0.750 41.410 42.059 0.168 0.000 0.915 293 L HN 0.293 nan 8.230 nan 0.000 0.445 294 S N -1.821 113.966 115.700 0.145 0.000 2.453 294 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 294 S C 1.602 176.266 174.600 0.107 0.000 1.005 294 S CA 0.956 59.221 58.200 0.109 0.000 0.949 294 S CB -0.368 62.873 63.200 0.068 0.000 0.774 294 S HN 0.579 nan 8.310 nan 0.000 0.510 295 E N 0.402 120.670 120.200 0.113 0.000 2.251 295 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 295 E C 1.721 178.378 176.600 0.096 0.000 0.964 295 E CA 0.616 57.066 56.400 0.085 0.000 0.868 295 E CB 0.229 29.971 29.700 0.070 0.000 0.828 295 E HN 0.423 nan 8.360 nan 0.000 0.481 296 V N -0.242 119.749 119.914 0.127 0.000 2.690 296 V HA -0.060 4.060 4.120 -0.000 0.000 0.240 296 V C 1.446 177.518 176.094 -0.037 0.000 1.078 296 V CA 1.060 63.378 62.300 0.029 0.000 1.102 296 V CB -0.335 31.476 31.823 -0.021 0.000 0.800 296 V HN 0.157 nan 8.190 nan 0.000 0.479 297 Y N 0.618 121.030 120.300 0.186 0.000 2.343 297 Y HA 0.124 4.674 4.550 -0.000 0.000 0.294 297 Y C 2.551 178.550 175.900 0.166 0.000 1.122 297 Y CA 0.698 58.912 58.100 0.189 0.000 1.173 297 Y CB -0.112 38.476 38.460 0.213 0.000 1.077 297 Y HN 0.176 nan 8.280 nan 0.000 0.542 298 E N 0.315 120.684 120.200 0.281 0.000 2.118 298 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 298 E C -0.787 175.932 176.600 0.198 0.000 0.992 298 E CA 1.335 57.849 56.400 0.190 0.000 0.804 298 E CB -1.168 28.611 29.700 0.132 0.000 0.741 298 E HN 0.364 nan 8.360 nan 0.000 0.458 299 P HA -0.228 nan 4.420 nan 0.000 0.215 299 P C 1.132 178.687 177.300 0.426 0.000 1.163 299 P CA 1.308 64.607 63.100 0.332 0.000 0.894 299 P CB -0.126 31.799 31.700 0.375 0.000 0.791 300 Y N -0.229 120.217 120.300 0.243 0.000 2.314 300 Y HA -0.079 4.470 4.550 -0.000 0.000 0.293 300 Y C 2.034 177.944 175.900 0.017 0.000 1.129 300 Y CA 1.151 59.165 58.100 -0.143 0.000 1.201 300 Y CB -0.921 37.310 38.460 -0.381 0.000 0.999 300 Y HN -0.201 nan 8.280 nan 0.000 0.541 301 L N -0.712 120.555 121.223 0.073 0.000 2.131 301 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 301 L C 2.242 179.123 176.870 0.018 0.000 1.092 301 L CA 1.109 56.007 54.840 0.096 0.000 0.759 301 L CB -0.538 41.606 42.059 0.141 0.000 0.903 301 L HN 0.282 nan 8.230 nan 0.000 0.435 302 L N -0.938 120.293 121.223 0.013 0.000 2.044 302 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 302 L C 2.650 179.477 176.870 -0.073 0.000 1.075 302 L CA 0.908 55.745 54.840 -0.005 0.000 0.747 302 L CB -0.422 41.662 42.059 0.041 0.000 0.903 302 L HN 0.218 nan 8.230 nan 0.000 0.435 303 Q N 0.521 120.273 119.800 -0.079 0.000 2.135 303 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 303 Q C 1.970 177.791 176.000 -0.298 0.000 0.981 303 Q CA 1.967 57.701 55.803 -0.115 0.000 0.856 303 Q CB -0.167 28.582 28.738 0.018 0.000 0.902 303 Q HN 0.444 nan 8.270 nan 0.000 0.425 304 A N -1.089 121.411 122.820 -0.533 0.000 2.238 304 A HA 0.383 4.703 4.320 -0.000 0.000 0.208 304 A C 1.431 178.649 177.584 -0.610 0.000 1.177 304 A CA 0.713 52.389 52.037 -0.602 0.000 0.804 304 A CB -0.606 17.947 19.000 -0.745 0.000 0.823 304 A HN 0.680 nan 8.150 nan 0.000 0.482 305 G N -1.990 106.563 108.800 -0.411 0.000 2.147 305 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 305 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 305 G C 0.389 175.041 174.900 -0.412 0.000 1.005 305 G CA 0.503 45.381 45.100 -0.370 0.000 0.713 305 G HN 0.468 nan 8.290 nan 0.000 0.515 306 F N -1.282 118.606 119.950 -0.105 0.000 2.530 306 F HA 0.551 5.077 4.527 -0.000 0.000 0.292 306 F C 1.290 177.058 175.800 -0.054 0.000 1.109 306 F CA 0.086 58.044 58.000 -0.069 0.000 1.450 306 F CB 0.355 39.310 39.000 -0.075 0.000 1.114 306 F HN 0.248 nan 8.300 nan 0.000 0.560 307 L N -0.520 120.760 121.223 0.096 0.000 2.333 307 L HA 0.828 5.168 4.340 -0.000 0.000 0.263 307 L C -0.831 176.048 176.870 0.015 0.000 1.014 307 L CA -0.853 54.017 54.840 0.049 0.000 0.820 307 L CB 1.920 44.008 42.059 0.048 0.000 1.352 307 L HN -0.116 nan 8.230 nan 0.000 0.421 308 A N 2.802 125.628 122.820 0.011 0.000 2.515 308 A HA 0.867 5.187 4.320 -0.000 0.000 0.298 308 A C -1.208 176.377 177.584 0.002 0.000 1.059 308 A CA -0.710 51.328 52.037 0.003 0.000 0.698 308 A CB 1.512 20.513 19.000 0.002 0.000 1.289 308 A HN 0.643 nan 8.150 nan 0.000 0.404 309 R N 0.626 121.126 120.500 0.000 0.000 2.445 309 R HA 0.669 5.009 4.340 -0.000 0.000 0.308 309 R C -0.287 176.011 176.300 -0.004 0.000 0.961 309 R CA -0.218 55.881 56.100 -0.003 0.000 0.862 309 R CB 1.989 32.290 30.300 0.000 0.000 1.144 309 R HN 0.900 nan 8.270 nan 0.000 0.447 310 T N -1.058 113.492 114.554 -0.007 0.000 2.907 310 T HA 0.387 4.737 4.350 -0.000 0.000 0.290 310 T C -2.029 172.666 174.700 -0.007 0.000 1.066 310 T CA -1.967 60.130 62.100 -0.005 0.000 1.012 310 T CB 2.004 70.870 68.868 -0.003 0.000 1.184 310 T HN 0.171 nan 8.240 nan 0.000 0.522 311 P HA 0.069 nan 4.420 nan 0.000 0.219 311 P C 1.257 178.553 177.300 -0.008 0.000 1.146 311 P CA 0.795 63.892 63.100 -0.006 0.000 0.808 311 P CB 0.138 31.836 31.700 -0.003 0.000 0.779 312 R N -1.479 119.017 120.500 -0.008 0.000 2.300 312 R HA 0.363 4.703 4.340 -0.000 0.000 0.199 312 R C 0.930 177.216 176.300 -0.022 0.000 0.920 312 R CA 0.556 56.650 56.100 -0.010 0.000 1.046 312 R CB 0.200 30.498 30.300 -0.004 0.000 0.984 312 R HN 0.215 nan 8.270 nan 0.000 0.493 313 G N 0.553 109.338 108.800 -0.026 0.000 2.369 313 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.295 313 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.295 313 G C -1.609 173.267 174.900 -0.041 0.000 1.298 313 G CA -1.175 43.898 45.100 -0.045 0.000 0.940 313 G HN -0.023 nan 8.290 nan 0.000 0.536 314 R N -0.487 119.976 120.500 -0.062 0.000 2.490 314 R HA 0.686 5.026 4.340 -0.000 0.000 0.280 314 R C 0.632 176.908 176.300 -0.040 0.000 1.077 314 R CA 0.071 56.142 56.100 -0.048 0.000 1.065 314 R CB 0.559 30.822 30.300 -0.062 0.000 1.003 314 R HN 0.801 nan 8.270 nan 0.000 0.470 315 I N -1.185 119.378 120.570 -0.013 0.000 2.828 315 I HA 0.612 4.782 4.170 -0.000 0.000 0.302 315 I C -0.414 175.715 176.117 0.020 0.000 1.101 315 I CA -1.578 59.728 61.300 0.010 0.000 1.031 315 I CB 2.208 40.224 38.000 0.027 0.000 1.231 315 I HN 0.297 nan 8.210 nan 0.000 0.427 316 V N 0.856 120.791 119.914 0.035 0.000 2.644 316 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 316 V C 0.590 176.760 176.094 0.126 0.000 1.053 316 V CA -0.001 62.318 62.300 0.032 0.000 0.987 316 V CB 0.998 32.756 31.823 -0.108 0.000 1.006 316 V HN 1.002 nan 8.190 nan 0.000 0.472 317 T N -0.636 113.993 114.554 0.125 0.000 2.897 317 T HA 0.375 4.724 4.350 -0.000 0.000 0.278 317 T C 0.889 175.740 174.700 0.253 0.000 0.981 317 T CA 0.315 62.499 62.100 0.140 0.000 0.973 317 T CB 1.530 70.428 68.868 0.050 0.000 1.092 317 T HN 0.916 nan 8.240 nan 0.000 0.543 318 E N 0.238 120.546 120.200 0.180 0.000 2.118 318 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 318 E C 2.035 178.763 176.600 0.213 0.000 0.992 318 E CA 1.220 57.736 56.400 0.193 0.000 0.804 318 E CB -0.109 29.634 29.700 0.073 0.000 0.741 318 E HN 0.733 nan 8.360 nan 0.000 0.458 319 K N 0.041 120.516 120.400 0.125 0.000 2.103 319 K HA -0.172 4.147 4.320 -0.000 0.000 0.207 319 K C 1.966 178.740 176.600 0.291 0.000 1.048 319 K CA 1.181 57.532 56.287 0.106 0.000 0.930 319 K CB -0.167 32.260 32.500 -0.121 0.000 0.716 319 K HN 0.180 nan 8.250 nan 0.000 0.444 320 A N 0.335 123.350 122.820 0.325 0.000 1.873 320 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 320 A C 1.911 179.623 177.584 0.214 0.000 1.186 320 A CA 1.263 53.511 52.037 0.350 0.000 0.616 320 A CB -0.896 18.198 19.000 0.156 0.000 0.823 320 A HN 0.418 nan 8.150 nan 0.000 0.442 321 Y N 0.447 120.842 120.300 0.159 0.000 2.128 321 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 321 Y C 2.516 178.542 175.900 0.210 0.000 1.154 321 Y CA 2.105 60.304 58.100 0.165 0.000 1.149 321 Y CB -0.157 38.372 38.460 0.115 0.000 0.976 321 Y HN 0.236 nan 8.280 nan 0.000 0.505 322 K N -0.976 119.630 120.400 0.344 0.000 2.057 322 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 322 K C 2.075 178.822 176.600 0.246 0.000 1.049 322 K CA 1.532 57.968 56.287 0.248 0.000 0.931 322 K CB -0.476 32.140 32.500 0.192 0.000 0.714 322 K HN 0.507 nan 8.250 nan 0.000 0.440 323 H N 0.957 120.148 119.070 0.203 0.000 2.353 323 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 323 H C 1.558 176.961 175.328 0.127 0.000 1.090 323 H CA 1.107 57.263 56.048 0.179 0.000 1.327 323 H CB 0.192 30.120 29.762 0.277 0.000 1.383 323 H HN 0.093 nan 8.280 nan 0.000 0.508 324 L N 0.708 121.965 121.223 0.057 0.000 2.612 324 L HA 0.053 4.392 4.340 -0.000 0.000 0.230 324 L C 0.445 177.343 176.870 0.047 0.000 1.140 324 L CA 0.198 55.052 54.840 0.024 0.000 0.896 324 L CB 0.102 42.298 42.059 0.230 0.000 1.065 324 L HN 0.166 nan 8.230 nan 0.000 0.447 325 K N -0.268 120.170 120.400 0.062 0.000 3.162 325 K HA -0.218 4.102 4.320 -0.000 0.000 0.268 325 K C -0.964 175.612 176.600 -0.041 0.000 1.062 325 K CA 0.556 56.845 56.287 0.002 0.000 0.769 325 K CB -1.701 30.745 32.500 -0.090 0.000 1.274 325 K HN 0.179 nan 8.250 nan 0.000 0.478 326 Y N 0.975 121.336 120.300 0.102 0.000 2.360 326 Y HA 0.148 4.698 4.550 -0.000 0.000 0.337 326 Y C 0.860 176.878 175.900 0.197 0.000 1.039 326 Y CA -0.870 57.325 58.100 0.158 0.000 1.109 326 Y CB 1.245 39.837 38.460 0.219 0.000 1.201 326 Y HN 0.107 nan 8.280 nan 0.000 0.458 327 E N 2.813 123.170 120.200 0.261 0.000 2.498 327 E HA 0.078 4.428 4.350 -0.000 0.000 0.252 327 E C -0.894 175.764 176.600 0.098 0.000 1.025 327 E CA -0.279 56.207 56.400 0.143 0.000 0.938 327 E CB 0.499 30.252 29.700 0.088 0.000 0.947 327 E HN 0.439 nan 8.360 nan 0.000 0.478 328 V N 8.386 128.295 119.914 -0.007 0.000 2.493 328 V HA 0.043 4.163 4.120 -0.000 0.000 0.292 328 V C -1.059 174.898 176.094 -0.227 0.000 1.016 328 V CA -0.882 61.276 62.300 -0.236 0.000 1.097 328 V CB 0.004 31.738 31.823 -0.150 0.000 0.947 328 V HN 0.794 nan 8.190 nan 0.000 0.479 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.988 63.100 -0.187 0.000 0.800 329 P CB 0.000 31.590 31.700 -0.183 0.000 0.726