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 1ar8_1_2 DATA FIRST_RESID 5 DATA SEQUENCE EACGYSDRVL QLTLGNSTIT TQEAANSVVA YGRWPEYLRD SEANPVDQPT DATA SEQUENCE EPDVAACRFY TLDTVSWTKE SRGWWWKLPD ALRDMGLFGQ NMYYHYLGRS DATA SEQUENCE GYTVHVQCNA SKFHQGALGV FAVPEMCLAG DSNTTTMHTS YQNANPGEKG DATA SEQUENCE GTFTGTFTPD NNQTSPARRF CPVDYLLGNG TLLGNAFVFP HQIINLRTNN DATA SEQUENCE CATLVLPYVN SLSIDSMVKH NNWGIAILPL APLNFASESS PEIPITLTIA DATA SEQUENCE PMCCEFNGLR NITLPRLQ 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.632 176.600 0.053 0.000 1.382 5 E CA 0.000 56.456 56.400 0.094 0.000 0.976 5 E CB 0.000 29.830 29.700 0.216 0.000 0.812 6 A N 2.910 125.753 122.820 0.039 0.000 1.903 6 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 6 A C 1.995 179.583 177.584 0.007 0.000 1.191 6 A CA 1.767 53.815 52.037 0.018 0.000 0.638 6 A CB -0.727 18.284 19.000 0.019 0.000 0.823 6 A HN 0.849 nan 8.150 nan 0.000 0.451 7 C N -0.683 118.635 119.300 0.031 0.000 2.428 7 C HA 0.428 4.888 4.460 -0.000 0.000 0.347 7 C C 1.911 176.806 174.990 -0.158 0.000 1.345 7 C CA 0.657 59.667 59.018 -0.013 0.000 1.586 7 C CB -2.213 25.579 27.740 0.087 0.000 1.638 7 C HN 1.259 nan 8.230 nan 0.000 0.597 8 G N -0.273 108.438 108.800 -0.148 0.000 2.475 8 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 8 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 8 G C 0.044 174.806 174.900 -0.230 0.000 1.127 8 G CA 0.041 44.989 45.100 -0.255 0.000 0.681 8 G HN 0.477 nan 8.290 nan 0.000 0.517 9 Y N 2.189 122.486 120.300 -0.005 0.000 2.993 9 Y HA 0.381 4.931 4.550 -0.000 0.000 0.340 9 Y C 1.063 176.961 175.900 -0.004 0.000 1.273 9 Y CA 1.183 59.280 58.100 -0.005 0.000 1.545 9 Y CB 0.626 39.082 38.460 -0.006 0.000 1.275 9 Y HN 0.664 nan 8.280 nan 0.000 0.617 10 S N 0.572 116.369 115.700 0.161 0.000 2.556 10 S HA 0.289 4.759 4.470 -0.000 0.000 0.271 10 S C 0.259 174.901 174.600 0.070 0.000 1.135 10 S CA -0.878 57.373 58.200 0.085 0.000 0.858 10 S CB 1.496 64.722 63.200 0.043 0.000 1.114 10 S HN 0.609 nan 8.310 nan 0.000 0.468 11 D N 1.482 121.911 120.400 0.048 0.000 2.190 11 D HA -0.038 4.602 4.640 -0.000 0.000 0.200 11 D C 1.718 178.037 176.300 0.032 0.000 0.992 11 D CA 1.268 55.290 54.000 0.036 0.000 0.854 11 D CB 0.058 40.874 40.800 0.027 0.000 0.936 11 D HN 0.562 nan 8.370 nan 0.000 0.462 12 R N -0.852 119.665 120.500 0.029 0.000 2.246 12 R HA 0.128 4.468 4.340 -0.000 0.000 0.199 12 R C 0.057 176.372 176.300 0.024 0.000 0.984 12 R CA 0.151 56.265 56.100 0.023 0.000 1.015 12 R CB 0.850 31.159 30.300 0.016 0.000 0.930 12 R HN -0.045 nan 8.270 nan 0.000 0.475 13 V N 2.844 122.777 119.914 0.032 0.000 2.326 13 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 13 V C -0.482 175.636 176.094 0.040 0.000 1.015 13 V CA -0.486 61.832 62.300 0.031 0.000 0.823 13 V CB 1.389 33.229 31.823 0.028 0.000 1.009 13 V HN 0.107 nan 8.190 nan 0.000 0.436 14 L N 4.050 125.286 121.223 0.022 0.000 2.354 14 L HA 0.708 5.048 4.340 -0.000 0.000 0.264 14 L C -0.582 176.281 176.870 -0.012 0.000 1.008 14 L CA -0.688 54.160 54.840 0.014 0.000 0.819 14 L CB 2.417 44.480 42.059 0.008 0.000 1.339 14 L HN 0.564 nan 8.230 nan 0.000 0.420 15 Q N 2.303 122.099 119.800 -0.006 0.000 2.321 15 Q HA 0.632 4.972 4.340 -0.000 0.000 0.270 15 Q C -1.948 174.045 176.000 -0.012 0.000 1.032 15 Q CA -0.560 55.229 55.803 -0.023 0.000 0.784 15 Q CB 2.083 30.820 28.738 -0.001 0.000 1.264 15 Q HN 0.579 nan 8.270 nan 0.000 0.448 16 L N 2.928 124.131 121.223 -0.034 0.000 2.322 16 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 16 L C -0.627 176.317 176.870 0.123 0.000 1.014 16 L CA -0.736 54.136 54.840 0.053 0.000 0.815 16 L CB 2.166 44.262 42.059 0.062 0.000 1.247 16 L HN 0.610 nan 8.230 nan 0.000 0.421 17 T N 4.361 119.000 114.554 0.141 0.000 2.879 17 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 17 T C -0.553 174.199 174.700 0.086 0.000 0.993 17 T CA -0.389 61.789 62.100 0.131 0.000 0.975 17 T CB 1.619 70.523 68.868 0.059 0.000 0.981 17 T HN 0.318 nan 8.240 nan 0.000 0.439 18 L N 2.890 124.141 121.223 0.047 0.000 2.441 18 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 18 L C 0.924 177.735 176.870 -0.099 0.000 0.973 18 L CA -0.343 54.428 54.840 -0.115 0.000 0.842 18 L CB 1.445 43.255 42.059 -0.416 0.000 1.239 18 L HN 0.975 nan 8.230 nan 0.000 0.406 19 G N 3.468 112.230 108.800 -0.063 0.000 2.556 19 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.283 19 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.283 19 G C 0.407 175.294 174.900 -0.021 0.000 1.177 19 G CA 0.597 45.669 45.100 -0.047 0.000 0.978 19 G HN 0.937 nan 8.290 nan 0.000 0.554 20 N N 1.016 119.703 118.700 -0.022 0.000 2.313 20 N HA 0.311 5.051 4.740 -0.000 0.000 0.207 20 N C 0.443 175.958 175.510 0.008 0.000 1.141 20 N CA 0.979 54.026 53.050 -0.005 0.000 0.830 20 N CB 0.093 38.577 38.487 -0.005 0.000 1.008 20 N HN 1.233 nan 8.380 nan 0.000 0.481 21 S N -1.554 114.164 115.700 0.030 0.000 2.502 21 S HA 0.608 5.078 4.470 -0.000 0.000 0.304 21 S C -0.579 174.108 174.600 0.146 0.000 1.097 21 S CA -0.687 57.568 58.200 0.091 0.000 1.045 21 S CB 1.714 65.011 63.200 0.162 0.000 1.019 21 S HN 0.041 nan 8.310 nan 0.000 0.481 22 T N 3.576 118.165 114.554 0.059 0.000 2.807 22 T HA 0.551 4.901 4.350 -0.000 0.000 0.279 22 T C -0.415 174.223 174.700 -0.103 0.000 0.993 22 T CA -0.467 61.642 62.100 0.015 0.000 0.970 22 T CB 0.604 69.471 68.868 -0.001 0.000 0.950 22 T HN 0.653 nan 8.240 nan 0.000 0.441 23 I N 3.323 123.768 120.570 -0.209 0.000 2.404 23 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 23 I C 0.638 176.624 176.117 -0.218 0.000 0.992 23 I CA -0.728 60.373 61.300 -0.331 0.000 1.149 23 I CB 1.949 39.532 38.000 -0.694 0.000 1.315 23 I HN 0.647 nan 8.210 nan 0.000 0.446 24 T N 1.044 115.504 114.554 -0.158 0.000 2.885 24 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 24 T C -0.467 174.188 174.700 -0.074 0.000 1.019 24 T CA -0.703 61.339 62.100 -0.097 0.000 1.010 24 T CB 2.064 70.899 68.868 -0.055 0.000 1.022 24 T HN 0.585 nan 8.240 nan 0.000 0.466 25 T N 1.236 115.765 114.554 -0.041 0.000 3.032 25 T HA 0.345 4.695 4.350 -0.000 0.000 0.312 25 T C -0.013 174.689 174.700 0.003 0.000 1.078 25 T CA -0.597 61.502 62.100 -0.001 0.000 1.028 25 T CB 1.804 70.700 68.868 0.047 0.000 1.091 25 T HN 0.723 nan 8.240 nan 0.000 0.457 26 Q N 2.252 122.053 119.800 0.002 0.000 2.282 26 Q HA 0.249 4.589 4.340 -0.000 0.000 0.206 26 Q C 0.009 176.012 176.000 0.005 0.000 0.878 26 Q CA 0.216 56.020 55.803 0.002 0.000 0.944 26 Q CB 0.889 29.624 28.738 -0.005 0.000 1.100 26 Q HN 0.675 nan 8.270 nan 0.000 0.509 27 E N 0.685 120.889 120.200 0.007 0.000 4.230 27 E HA 0.329 4.679 4.350 -0.000 0.000 0.216 27 E C -1.129 175.476 176.600 0.008 0.000 1.132 27 E CA -0.304 56.100 56.400 0.006 0.000 1.404 27 E CB 1.213 30.913 29.700 -0.000 0.000 1.183 27 E HN 0.158 nan 8.360 nan 0.000 0.431 28 A N 0.634 123.464 122.820 0.017 0.000 2.271 28 A HA 0.721 5.041 4.320 -0.000 0.000 0.288 28 A C 0.441 178.033 177.584 0.013 0.000 1.094 28 A CA -0.189 51.860 52.037 0.020 0.000 0.828 28 A CB 0.782 19.803 19.000 0.035 0.000 1.091 28 A HN 0.341 nan 8.150 nan 0.000 0.493 29 A N 2.117 124.940 122.820 0.007 0.000 3.154 29 A HA 0.536 4.856 4.320 -0.000 0.000 0.310 29 A C 0.449 178.035 177.584 0.004 0.000 1.093 29 A CA -0.243 51.797 52.037 0.005 0.000 1.006 29 A CB -0.907 18.093 19.000 0.001 0.000 1.084 29 A HN 1.081 nan 8.150 nan 0.000 0.549 30 N N -0.675 118.033 118.700 0.012 0.000 6.832 30 N HA -0.169 4.571 4.740 -0.000 0.000 0.417 30 N C -0.378 175.141 175.510 0.014 0.000 0.938 30 N CA 1.203 54.263 53.050 0.016 0.000 1.317 30 N CB -0.751 37.742 38.487 0.010 0.000 0.820 30 N HN 0.451 nan 8.380 nan 0.000 0.305 31 S N -0.498 115.214 115.700 0.019 0.000 2.566 31 S HA 0.714 5.184 4.470 -0.000 0.000 0.298 31 S C -0.696 173.901 174.600 -0.005 0.000 1.083 31 S CA -0.641 57.569 58.200 0.016 0.000 0.978 31 S CB 2.339 65.572 63.200 0.055 0.000 1.073 31 S HN 0.408 nan 8.310 nan 0.000 0.491 32 V N 2.498 122.386 119.914 -0.044 0.000 2.459 32 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 32 V C -0.702 175.342 176.094 -0.083 0.000 1.029 32 V CA -0.567 61.690 62.300 -0.072 0.000 0.874 32 V CB 1.844 33.587 31.823 -0.133 0.000 0.985 32 V HN 0.683 nan 8.190 nan 0.000 0.438 33 V N 4.752 124.641 119.914 -0.042 0.000 2.311 33 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 33 V C 0.686 176.743 176.094 -0.062 0.000 1.022 33 V CA -0.813 61.455 62.300 -0.052 0.000 0.830 33 V CB 1.318 33.202 31.823 0.102 0.000 1.012 33 V HN 0.998 nan 8.190 nan 0.000 0.452 34 A N 4.543 127.277 122.820 -0.143 0.000 2.561 34 A HA 0.281 4.601 4.320 -0.000 0.000 0.251 34 A C 0.471 178.051 177.584 -0.006 0.000 1.062 34 A CA 0.361 52.279 52.037 -0.197 0.000 0.761 34 A CB -0.884 17.982 19.000 -0.225 0.000 0.986 34 A HN 1.115 nan 8.150 nan 0.000 0.510 35 Y N 0.293 120.670 120.300 0.129 0.000 4.324 35 Y HA -0.278 4.272 4.550 -0.000 0.000 0.224 35 Y C 1.662 177.622 175.900 0.100 0.000 1.113 35 Y CA 1.445 59.618 58.100 0.122 0.000 1.887 35 Y CB -1.895 36.650 38.460 0.142 0.000 1.602 35 Y HN 2.143 nan 8.280 nan 0.000 0.654 36 G N -0.263 108.647 108.800 0.183 0.000 2.225 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 36 G C 0.155 175.166 174.900 0.185 0.000 1.024 36 G CA 0.314 45.509 45.100 0.159 0.000 0.784 36 G HN 0.347 nan 8.290 nan 0.000 0.507 37 R N -0.654 119.965 120.500 0.200 0.000 2.360 37 R HA 0.252 4.592 4.340 -0.000 0.000 0.318 37 R C -0.159 176.252 176.300 0.185 0.000 0.950 37 R CA -0.852 55.369 56.100 0.202 0.000 0.837 37 R CB 0.984 31.405 30.300 0.201 0.000 1.165 37 R HN 0.349 nan 8.270 nan 0.000 0.458 38 W N 5.817 127.145 121.300 0.046 0.000 2.218 38 W HA 0.224 4.884 4.660 0.000 0.000 0.326 38 W C -2.063 174.462 176.519 0.010 0.000 1.276 38 W CA -1.686 55.669 57.345 0.016 0.000 1.210 38 W CB 0.918 30.379 29.460 0.002 0.000 1.143 38 W HN 0.327 nan 8.180 nan 0.000 0.563 39 P HA -0.084 nan 4.420 nan 0.000 0.264 39 P C -0.927 176.389 177.300 0.026 0.000 1.179 39 P CA 0.900 63.920 63.100 -0.133 0.000 0.763 39 P CB 0.542 32.059 31.700 -0.303 0.000 0.806 40 E N 0.856 121.029 120.200 -0.044 0.000 2.430 40 E HA 0.341 4.691 4.350 -0.000 0.000 0.279 40 E C -1.241 175.273 176.600 -0.143 0.000 1.003 40 E CA -0.937 55.448 56.400 -0.026 0.000 0.801 40 E CB 0.639 30.389 29.700 0.082 0.000 1.313 40 E HN 0.192 nan 8.360 nan 0.000 0.459 41 Y N 0.543 120.836 120.300 -0.011 0.000 2.326 41 Y HA 0.199 4.749 4.550 -0.000 0.000 0.333 41 Y C 0.544 176.417 175.900 -0.045 0.000 1.240 41 Y CA -0.637 57.432 58.100 -0.052 0.000 1.365 41 Y CB 0.625 39.056 38.460 -0.047 0.000 1.289 41 Y HN 0.436 nan 8.280 nan 0.000 0.548 42 L N 4.165 125.455 121.223 0.112 0.000 2.562 42 L HA 0.077 4.417 4.340 -0.000 0.000 0.271 42 L C 0.133 177.034 176.870 0.052 0.000 1.167 42 L CA 0.137 55.003 54.840 0.044 0.000 0.917 42 L CB -0.314 41.739 42.059 -0.011 0.000 1.187 42 L HN 0.538 nan 8.230 nan 0.000 0.482 43 R N 3.534 124.062 120.500 0.047 0.000 2.643 43 R HA 0.006 4.346 4.340 -0.000 0.000 0.270 43 R C 0.806 177.119 176.300 0.021 0.000 1.061 43 R CA -0.359 55.763 56.100 0.036 0.000 1.107 43 R CB 0.455 30.777 30.300 0.038 0.000 0.999 43 R HN 0.651 nan 8.270 nan 0.000 0.460 44 D N 0.653 121.061 120.400 0.014 0.000 2.149 44 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 44 D C 1.688 177.995 176.300 0.012 0.000 0.990 44 D CA 1.993 55.999 54.000 0.010 0.000 0.839 44 D CB -0.155 40.648 40.800 0.006 0.000 0.948 44 D HN 0.537 nan 8.370 nan 0.000 0.460 45 S N 0.320 116.029 115.700 0.015 0.000 2.419 45 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 45 S C 1.579 176.190 174.600 0.018 0.000 1.016 45 S CA 0.826 59.036 58.200 0.016 0.000 0.974 45 S CB -0.249 62.961 63.200 0.017 0.000 0.786 45 S HN 0.364 nan 8.310 nan 0.000 0.492 46 E N 1.076 121.289 120.200 0.021 0.000 2.481 46 E HA 0.421 4.771 4.350 -0.000 0.000 0.198 46 E C 0.602 177.214 176.600 0.020 0.000 1.027 46 E CA -0.016 56.398 56.400 0.024 0.000 0.900 46 E CB 0.357 30.076 29.700 0.031 0.000 0.993 46 E HN 0.594 nan 8.360 nan 0.000 0.482 47 A N 1.486 124.315 122.820 0.014 0.000 2.466 47 A HA 0.004 4.324 4.320 -0.000 0.000 0.238 47 A C 0.643 178.235 177.584 0.012 0.000 1.074 47 A CA 0.362 52.404 52.037 0.008 0.000 0.774 47 A CB 0.318 19.321 19.000 0.006 0.000 1.015 47 A HN 0.273 nan 8.150 nan 0.000 0.498 48 N N 0.044 118.749 118.700 0.009 0.000 3.013 48 N HA 0.117 4.857 4.740 -0.000 0.000 0.250 48 N C -1.988 173.537 175.510 0.024 0.000 0.997 48 N CA -0.179 52.882 53.050 0.018 0.000 1.052 48 N CB 0.136 38.634 38.487 0.019 0.000 1.663 48 N HN 0.527 nan 8.380 nan 0.000 0.641 49 P HA 0.034 nan 4.420 nan 0.000 0.267 49 P C 0.922 178.243 177.300 0.035 0.000 1.209 49 P CA 0.137 63.262 63.100 0.040 0.000 0.763 49 P CB 1.143 32.866 31.700 0.038 0.000 0.816 50 V N -0.416 119.524 119.914 0.042 0.000 3.306 50 V HA -0.027 4.093 4.120 -0.000 0.000 0.264 50 V C 0.677 176.791 176.094 0.034 0.000 1.149 50 V CA 0.443 62.763 62.300 0.033 0.000 1.143 50 V CB -1.148 30.694 31.823 0.032 0.000 0.767 50 V HN 0.525 nan 8.190 nan 0.000 0.476 51 D N 0.344 120.772 120.400 0.046 0.000 2.372 51 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 51 D C 0.175 176.499 176.300 0.040 0.000 1.121 51 D CA -0.497 53.532 54.000 0.049 0.000 0.898 51 D CB 0.720 41.564 40.800 0.072 0.000 1.202 51 D HN 0.157 nan 8.370 nan 0.000 0.428 52 Q N 1.546 121.367 119.800 0.035 0.000 2.275 52 Q HA 0.098 4.438 4.340 -0.000 0.000 0.293 52 Q C -2.095 173.928 176.000 0.037 0.000 1.129 52 Q CA -0.962 54.856 55.803 0.025 0.000 0.971 52 Q CB 0.091 28.842 28.738 0.023 0.000 1.098 52 Q HN 0.362 nan 8.270 nan 0.000 0.386 53 P HA 0.088 nan 4.420 nan 0.000 0.272 53 P C -0.709 176.609 177.300 0.031 0.000 1.223 53 P CA -0.143 62.965 63.100 0.015 0.000 0.784 53 P CB 0.557 32.246 31.700 -0.019 0.000 0.923 54 T N 2.170 116.752 114.554 0.045 0.000 2.771 54 T HA 0.243 4.593 4.350 -0.000 0.000 0.291 54 T C -0.099 174.678 174.700 0.128 0.000 0.954 54 T CA -0.327 61.825 62.100 0.087 0.000 1.045 54 T CB 0.200 69.133 68.868 0.107 0.000 0.917 54 T HN 0.327 nan 8.240 nan 0.000 0.484 55 E N 3.951 124.216 120.200 0.109 0.000 2.255 55 E HA 0.200 4.550 4.350 -0.000 0.000 0.245 55 E C -1.709 174.985 176.600 0.158 0.000 0.909 55 E CA -1.893 54.594 56.400 0.146 0.000 0.747 55 E CB 1.375 31.102 29.700 0.044 0.000 1.215 55 E HN 0.374 nan 8.360 nan 0.000 0.424 56 P HA -0.133 nan 4.420 nan 0.000 0.222 56 P C 0.320 177.708 177.300 0.147 0.000 1.147 56 P CA 0.805 64.011 63.100 0.177 0.000 0.790 56 P CB 0.270 32.102 31.700 0.220 0.000 0.780 57 D N -0.889 119.609 120.400 0.164 0.000 3.417 57 D HA -0.265 4.375 4.640 -0.000 0.000 0.163 57 D C 1.298 177.653 176.300 0.091 0.000 1.070 57 D CA 2.739 56.816 54.000 0.128 0.000 1.047 57 D CB -1.048 39.808 40.800 0.094 0.000 0.514 57 D HN -0.030 nan 8.370 nan 0.000 0.532 58 V N -2.076 117.872 119.914 0.056 0.000 2.453 58 V HA -0.091 4.029 4.120 -0.000 0.000 0.252 58 V C 2.369 178.487 176.094 0.039 0.000 1.068 58 V CA 3.191 65.508 62.300 0.028 0.000 1.070 58 V CB -1.631 30.203 31.823 0.017 0.000 0.664 58 V HN 0.717 nan 8.190 nan 0.000 0.461 59 A N 0.234 123.098 122.820 0.074 0.000 1.972 59 A HA 0.218 4.538 4.320 -0.000 0.000 0.219 59 A C 2.331 180.018 177.584 0.171 0.000 1.169 59 A CA 2.370 54.468 52.037 0.102 0.000 0.635 59 A CB -0.612 18.449 19.000 0.101 0.000 0.810 59 A HN 1.059 nan 8.150 nan 0.000 0.446 60 A N -2.494 120.449 122.820 0.205 0.000 2.138 60 A HA 0.270 4.590 4.320 -0.000 0.000 0.203 60 A C 0.903 178.638 177.584 0.252 0.000 1.286 60 A CA 0.510 52.758 52.037 0.351 0.000 0.929 60 A CB -0.108 19.162 19.000 0.450 0.000 0.975 60 A HN 0.441 nan 8.150 nan 0.000 0.480 61 C N 2.697 122.053 119.300 0.092 0.000 2.484 61 C HA 0.589 5.049 4.460 -0.000 0.000 0.494 61 C C 0.769 175.645 174.990 -0.192 0.000 1.052 61 C CA -0.671 58.316 59.018 -0.052 0.000 1.307 61 C CB -2.401 25.314 27.740 -0.041 0.000 1.464 61 C HN 0.595 nan 8.230 nan 0.000 0.564 62 R N -0.804 119.512 120.500 -0.306 0.000 2.831 62 R HA 0.665 5.005 4.340 -0.000 0.000 0.266 62 R C -1.421 174.492 176.300 -0.646 0.000 1.051 62 R CA -0.806 55.018 56.100 -0.461 0.000 0.943 62 R CB 0.693 30.772 30.300 -0.368 0.000 1.228 62 R HN 0.049 nan 8.270 nan 0.000 0.467 63 F N 1.579 121.317 119.950 -0.353 0.000 2.438 63 F HA 0.305 4.832 4.527 -0.000 0.000 0.360 63 F C -0.516 175.057 175.800 -0.378 0.000 1.118 63 F CA -0.136 57.687 58.000 -0.294 0.000 1.164 63 F CB 0.404 39.300 39.000 -0.173 0.000 1.131 63 F HN 0.279 nan 8.300 nan 0.000 0.527 64 Y N 1.414 121.793 120.300 0.132 0.000 2.341 64 Y HA 0.323 4.873 4.550 -0.000 0.000 0.340 64 Y C 0.645 176.565 175.900 0.033 0.000 0.997 64 Y CA -0.859 57.279 58.100 0.064 0.000 1.149 64 Y CB 1.016 39.488 38.460 0.020 0.000 1.171 64 Y HN 0.384 nan 8.280 nan 0.000 0.494 65 T N 5.682 120.327 114.554 0.152 0.000 2.743 65 T HA 0.434 4.784 4.350 -0.000 0.000 0.293 65 T C 0.362 175.078 174.700 0.026 0.000 0.945 65 T CA -0.579 61.548 62.100 0.045 0.000 1.030 65 T CB 0.038 68.912 68.868 0.010 0.000 0.912 65 T HN 0.380 nan 8.240 nan 0.000 0.483 66 L N 1.795 122.992 121.223 -0.045 0.000 2.488 66 L HA 0.434 4.774 4.340 -0.000 0.000 0.249 66 L C 0.561 177.411 176.870 -0.033 0.000 1.151 66 L CA -1.217 53.594 54.840 -0.048 0.000 0.806 66 L CB 0.277 42.257 42.059 -0.133 0.000 1.261 66 L HN 0.436 nan 8.230 nan 0.000 0.484 67 D N 0.687 121.093 120.400 0.010 0.000 2.450 67 D HA 0.048 4.688 4.640 -0.000 0.000 0.247 67 D C -0.117 176.186 176.300 0.004 0.000 1.162 67 D CA 0.276 54.288 54.000 0.021 0.000 0.879 67 D CB 0.753 41.584 40.800 0.052 0.000 1.163 67 D HN 0.414 nan 8.370 nan 0.000 0.472 68 T N 1.740 116.284 114.554 -0.016 0.000 2.867 68 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 68 T C 0.721 175.410 174.700 -0.017 0.000 0.989 68 T CA -0.470 61.606 62.100 -0.039 0.000 1.159 68 T CB 0.424 69.271 68.868 -0.035 0.000 0.928 68 T HN 0.222 nan 8.240 nan 0.000 0.538 69 V N 1.170 121.048 119.914 -0.060 0.000 3.211 69 V HA 0.872 4.992 4.120 -0.000 0.000 0.319 69 V C 0.110 176.188 176.094 -0.027 0.000 1.096 69 V CA -0.959 61.315 62.300 -0.044 0.000 1.029 69 V CB 2.001 33.715 31.823 -0.181 0.000 1.137 69 V HN 0.727 nan 8.190 nan 0.000 0.453 70 S N 1.526 117.292 115.700 0.110 0.000 2.519 70 S HA 0.464 4.934 4.470 -0.000 0.000 0.309 70 S C -1.266 173.588 174.600 0.423 0.000 1.100 70 S CA -0.497 57.819 58.200 0.193 0.000 1.059 70 S CB 0.855 64.154 63.200 0.165 0.000 1.008 70 S HN 0.969 nan 8.310 nan 0.000 0.478 71 W N 5.910 127.323 121.300 0.189 0.000 2.322 71 W HA 0.570 5.230 4.660 -0.000 0.000 0.307 71 W C 0.106 176.767 176.519 0.236 0.000 1.220 71 W CA -0.553 56.995 57.345 0.339 0.000 1.210 71 W CB 0.655 30.265 29.460 0.250 0.000 1.223 71 W HN 0.779 nan 8.180 nan 0.000 0.511 72 T N 2.308 117.175 114.554 0.521 0.000 2.804 72 T HA 0.348 4.698 4.350 -0.000 0.000 0.290 72 T C 0.769 175.573 174.700 0.173 0.000 1.099 72 T CA -0.759 61.452 62.100 0.186 0.000 1.011 72 T CB 1.869 70.840 68.868 0.171 0.000 1.291 72 T HN 0.399 nan 8.240 nan 0.000 0.523 73 K N 0.419 120.865 120.400 0.077 0.000 2.281 73 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 73 K C 1.458 178.132 176.600 0.124 0.000 1.046 73 K CA 1.384 57.723 56.287 0.087 0.000 0.938 73 K CB 0.023 32.553 32.500 0.051 0.000 0.737 73 K HN 0.675 nan 8.250 nan 0.000 0.458 74 E N 0.115 120.389 120.200 0.124 0.000 2.474 74 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 74 E C 0.103 176.758 176.600 0.093 0.000 1.039 74 E CA -0.024 56.436 56.400 0.099 0.000 0.881 74 E CB 0.029 29.772 29.700 0.072 0.000 0.970 74 E HN -0.103 nan 8.360 nan 0.000 0.486 75 S N 2.275 118.065 115.700 0.151 0.000 2.546 75 S HA 0.091 4.561 4.470 -0.000 0.000 0.290 75 S C 1.060 175.597 174.600 -0.105 0.000 1.290 75 S CA -0.175 58.030 58.200 0.008 0.000 1.069 75 S CB 0.901 64.173 63.200 0.121 0.000 0.846 75 S HN 0.155 nan 8.310 nan 0.000 0.495 76 R N 1.445 121.806 120.500 -0.232 0.000 2.282 76 R HA 0.322 4.662 4.340 -0.000 0.000 0.195 76 R C 1.065 177.220 176.300 -0.242 0.000 0.909 76 R CA 0.470 56.482 56.100 -0.146 0.000 1.039 76 R CB -0.121 30.160 30.300 -0.033 0.000 1.015 76 R HN 0.854 nan 8.270 nan 0.000 0.513 77 G N -0.155 108.292 108.800 -0.589 0.000 2.333 77 G HA2 0.114 4.074 3.960 -0.000 0.000 0.330 77 G HA3 0.114 4.074 3.960 -0.000 0.000 0.330 77 G C -1.740 172.909 174.900 -0.419 0.000 1.465 77 G CA -1.010 43.816 45.100 -0.457 0.000 0.996 77 G HN 0.012 nan 8.290 nan 0.000 0.655 78 W N 0.048 121.513 121.300 0.275 0.000 2.950 78 W HA 0.740 5.400 4.660 -0.000 0.000 0.340 78 W C -0.416 176.105 176.519 0.003 0.000 1.139 78 W CA -1.229 56.067 57.345 -0.082 0.000 1.188 78 W CB 2.164 31.441 29.460 -0.306 0.000 1.426 78 W HN 0.874 nan 8.180 nan 0.000 0.531 79 W N 0.933 122.032 121.300 -0.336 0.000 3.031 79 W HA 0.696 5.356 4.660 -0.000 0.000 0.337 79 W C -1.750 174.479 176.519 -0.483 0.000 1.187 79 W CA -1.671 55.541 57.345 -0.222 0.000 1.166 79 W CB 1.220 30.527 29.460 -0.255 0.000 1.437 79 W HN 0.422 nan 8.180 nan 0.000 0.551 80 W N 1.420 122.937 121.300 0.362 0.000 3.083 80 W HA 0.383 5.043 4.660 0.000 0.000 0.333 80 W C -0.627 176.044 176.519 0.252 0.000 1.217 80 W CA -0.994 56.477 57.345 0.210 0.000 1.170 80 W CB 2.602 32.089 29.460 0.045 0.000 1.437 80 W HN 0.035 nan 8.180 nan 0.000 0.557 81 K N 2.226 122.876 120.400 0.417 0.000 2.318 81 K HA 0.688 5.008 4.320 -0.000 0.000 0.249 81 K C -0.870 175.811 176.600 0.135 0.000 0.942 81 K CA -1.025 55.412 56.287 0.251 0.000 0.808 81 K CB 2.416 35.053 32.500 0.229 0.000 1.189 81 K HN 0.392 nan 8.250 nan 0.000 0.428 82 L N 3.490 124.743 121.223 0.050 0.000 2.346 82 L HA 0.390 4.730 4.340 -0.000 0.000 0.276 82 L C -1.415 175.509 176.870 0.089 0.000 1.006 82 L CA -1.840 52.955 54.840 -0.076 0.000 0.817 82 L CB 2.301 44.049 42.059 -0.518 0.000 1.272 82 L HN 0.363 nan 8.230 nan 0.000 0.421 83 P HA -0.090 nan 4.420 nan 0.000 0.241 83 P C 0.691 178.107 177.300 0.194 0.000 1.191 83 P CA 0.533 63.785 63.100 0.253 0.000 0.771 83 P CB 0.416 32.417 31.700 0.502 0.000 0.929 84 D N 1.816 122.305 120.400 0.148 0.000 2.157 84 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 84 D C 2.033 178.420 176.300 0.145 0.000 1.004 84 D CA 2.043 56.129 54.000 0.143 0.000 0.854 84 D CB -0.621 40.255 40.800 0.127 0.000 0.936 84 D HN 0.074 nan 8.370 nan 0.000 0.446 85 A N -0.490 122.410 122.820 0.134 0.000 2.125 85 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 85 A C 2.074 179.695 177.584 0.062 0.000 1.156 85 A CA 0.905 53.018 52.037 0.127 0.000 0.671 85 A CB -0.439 18.631 19.000 0.117 0.000 0.794 85 A HN 0.434 nan 8.150 nan 0.000 0.459 86 L N -0.657 120.605 121.223 0.065 0.000 2.667 86 L HA 0.076 4.416 4.340 -0.000 0.000 0.232 86 L C 2.263 179.259 176.870 0.209 0.000 1.138 86 L CA 0.276 55.144 54.840 0.046 0.000 0.921 86 L CB -0.206 41.787 42.059 -0.111 0.000 1.180 86 L HN 0.538 nan 8.230 nan 0.000 0.487 87 R N -0.313 120.313 120.500 0.210 0.000 2.159 87 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 87 R C 0.343 176.784 176.300 0.236 0.000 1.131 87 R CA 1.538 57.763 56.100 0.208 0.000 0.982 87 R CB -0.273 30.171 30.300 0.240 0.000 0.868 87 R HN 0.301 nan 8.270 nan 0.000 0.453 88 D N 0.151 120.645 120.400 0.156 0.000 2.402 88 D HA 0.122 4.762 4.640 -0.000 0.000 0.216 88 D C -0.084 176.232 176.300 0.025 0.000 1.128 88 D CA 0.021 54.088 54.000 0.111 0.000 0.833 88 D CB 0.412 41.267 40.800 0.091 0.000 0.971 88 D HN 0.146 nan 8.370 nan 0.000 0.503 89 M N 1.267 120.828 119.600 -0.065 0.000 2.264 89 M HA 0.224 4.704 4.480 -0.000 0.000 0.340 89 M C 1.402 177.516 176.300 -0.311 0.000 1.420 89 M CA 0.083 55.171 55.300 -0.352 0.000 1.254 89 M CB -0.034 32.083 32.600 -0.806 0.000 1.575 89 M HN 0.074 nan 8.290 nan 0.000 0.452 90 G N 3.557 112.330 108.800 -0.044 0.000 2.632 90 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.322 90 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.322 90 G C 0.841 175.820 174.900 0.132 0.000 1.326 90 G CA 0.274 45.449 45.100 0.124 0.000 0.986 90 G HN 0.679 nan 8.290 nan 0.000 0.541 91 L N 0.042 121.384 121.223 0.198 0.000 2.465 91 L HA 0.141 4.481 4.340 -0.000 0.000 0.224 91 L C 2.521 179.475 176.870 0.139 0.000 1.145 91 L CA 1.078 56.008 54.840 0.150 0.000 0.834 91 L CB -0.345 41.802 42.059 0.148 0.000 0.944 91 L HN 0.483 nan 8.230 nan 0.000 0.451 92 F N 0.777 120.777 119.950 0.084 0.000 2.084 92 F HA -0.085 4.442 4.527 -0.000 0.000 0.296 92 F C 2.266 178.057 175.800 -0.015 0.000 1.111 92 F CA 1.632 59.672 58.000 0.066 0.000 1.224 92 F CB -0.616 38.433 39.000 0.082 0.000 0.991 92 F HN -0.017 nan 8.300 nan 0.000 0.471 93 G N -0.075 108.706 108.800 -0.032 0.000 2.442 93 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 93 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 93 G C 1.491 176.359 174.900 -0.053 0.000 1.141 93 G CA 0.767 45.820 45.100 -0.078 0.000 0.763 93 G HN 0.361 nan 8.290 nan 0.000 0.554 94 Q N 0.611 120.418 119.800 0.012 0.000 2.046 94 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 94 Q C 2.508 178.534 176.000 0.044 0.000 0.975 94 Q CA 0.894 56.760 55.803 0.106 0.000 0.836 94 Q CB -0.586 28.231 28.738 0.131 0.000 0.896 94 Q HN 0.455 nan 8.270 nan 0.000 0.428 95 N N 0.622 119.194 118.700 -0.213 0.000 2.149 95 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 95 N C 1.819 176.909 175.510 -0.700 0.000 1.019 95 N CA 1.011 53.769 53.050 -0.487 0.000 0.857 95 N CB -0.205 37.760 38.487 -0.870 0.000 0.997 95 N HN 0.266 nan 8.380 nan 0.000 0.426 96 M N -0.201 118.936 119.600 -0.771 0.000 2.080 96 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 96 M C 1.384 177.517 176.300 -0.278 0.000 1.068 96 M CA 1.708 56.692 55.300 -0.527 0.000 1.109 96 M CB -0.130 32.060 32.600 -0.683 0.000 1.342 96 M HN 0.053 nan 8.290 nan 0.000 0.405 97 Y N -1.430 118.809 120.300 -0.100 0.000 2.516 97 Y HA -0.105 4.445 4.550 0.000 0.000 0.291 97 Y C 1.645 177.457 175.900 -0.146 0.000 1.131 97 Y CA 0.932 58.975 58.100 -0.095 0.000 1.281 97 Y CB -0.448 37.922 38.460 -0.149 0.000 1.013 97 Y HN 0.282 nan 8.280 nan 0.000 0.554 98 Y N -1.262 119.048 120.300 0.016 0.000 2.519 98 Y HA -0.018 4.532 4.550 -0.000 0.000 0.287 98 Y C 0.328 176.098 175.900 -0.217 0.000 1.128 98 Y CA 0.458 58.481 58.100 -0.128 0.000 1.282 98 Y CB -0.218 38.087 38.460 -0.258 0.000 1.027 98 Y HN 0.068 nan 8.280 nan 0.000 0.551 99 H N -2.776 116.384 119.070 0.150 0.000 2.529 99 H HA 0.129 4.685 4.556 -0.000 0.000 0.348 99 H C 0.347 175.805 175.328 0.217 0.000 1.152 99 H CA -0.793 55.361 56.048 0.176 0.000 1.202 99 H CB 0.883 30.751 29.762 0.177 0.000 1.562 99 H HN -0.059 nan 8.280 nan 0.000 0.515 100 Y N 2.279 122.709 120.300 0.218 0.000 2.200 100 Y HA 0.059 4.609 4.550 -0.000 0.000 0.290 100 Y C -0.394 175.604 175.900 0.163 0.000 1.137 100 Y CA 1.253 59.446 58.100 0.156 0.000 1.163 100 Y CB -0.001 38.531 38.460 0.119 0.000 0.988 100 Y HN 0.394 nan 8.280 nan 0.000 0.518 101 L N -0.064 121.126 121.223 -0.054 0.000 2.333 101 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 101 L C 0.018 176.883 176.870 -0.008 0.000 1.010 101 L CA -0.544 54.186 54.840 -0.183 0.000 0.818 101 L CB 2.098 43.962 42.059 -0.324 0.000 1.306 101 L HN 0.141 nan 8.230 nan 0.000 0.430 102 G N 1.121 109.864 108.800 -0.094 0.000 2.703 102 G HA2 0.673 4.633 3.960 -0.000 0.000 0.294 102 G HA3 0.673 4.633 3.960 -0.000 0.000 0.294 102 G C -1.908 172.761 174.900 -0.385 0.000 1.451 102 G CA -0.793 44.144 45.100 -0.272 0.000 0.869 102 G HN 0.662 nan 8.290 nan 0.000 0.516 103 R N -0.766 119.344 120.500 -0.649 0.000 2.698 103 R HA 0.882 5.222 4.340 -0.000 0.000 0.275 103 R C -1.246 174.688 176.300 -0.609 0.000 1.001 103 R CA -0.981 54.648 56.100 -0.785 0.000 0.896 103 R CB 2.201 31.731 30.300 -1.284 0.000 1.218 103 R HN 0.629 nan 8.270 nan 0.000 0.462 104 S N 0.155 115.633 115.700 -0.370 0.000 2.537 104 S HA 0.693 5.163 4.470 -0.000 0.000 0.271 104 S C -0.869 173.490 174.600 -0.402 0.000 1.148 104 S CA -0.342 57.635 58.200 -0.373 0.000 0.868 104 S CB 1.812 64.816 63.200 -0.326 0.000 1.115 104 S HN 0.894 nan 8.310 nan 0.000 0.461 105 G N 1.199 109.667 108.800 -0.555 0.000 2.552 105 G HA2 0.763 4.723 3.960 -0.000 0.000 0.318 105 G HA3 0.763 4.723 3.960 -0.000 0.000 0.318 105 G C -1.980 172.363 174.900 -0.927 0.000 1.240 105 G CA -0.476 44.315 45.100 -0.515 0.000 1.002 105 G HN 0.593 nan 8.290 nan 0.000 0.493 106 Y N -1.872 118.281 120.300 -0.245 0.000 2.519 106 Y HA 0.442 4.992 4.550 0.000 0.000 0.336 106 Y C 0.034 175.747 175.900 -0.312 0.000 1.089 106 Y CA -0.843 57.094 58.100 -0.272 0.000 1.025 106 Y CB 2.266 40.569 38.460 -0.263 0.000 1.318 106 Y HN 0.429 nan 8.280 nan 0.000 0.452 107 T N 3.012 117.504 114.554 -0.104 0.000 2.743 107 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 107 T C -0.711 174.016 174.700 0.044 0.000 0.972 107 T CA -0.533 61.525 62.100 -0.069 0.000 0.967 107 T CB 0.444 69.317 68.868 0.009 0.000 0.926 107 T HN 0.335 nan 8.240 nan 0.000 0.459 108 V N 4.673 124.569 119.914 -0.031 0.000 2.350 108 V HA 0.305 4.425 4.120 -0.000 0.000 0.276 108 V C -0.353 175.745 176.094 0.006 0.000 1.028 108 V CA -0.726 61.545 62.300 -0.049 0.000 0.860 108 V CB 0.794 32.517 31.823 -0.166 0.000 0.990 108 V HN 0.824 nan 8.190 nan 0.000 0.453 109 H N 3.827 122.834 119.070 -0.106 0.000 2.718 109 H HA 0.579 5.135 4.556 -0.000 0.000 0.295 109 H C -0.812 174.402 175.328 -0.189 0.000 1.051 109 H CA -0.349 55.607 56.048 -0.153 0.000 1.260 109 H CB 1.383 31.016 29.762 -0.215 0.000 1.403 109 H HN 0.434 nan 8.280 nan 0.000 0.488 110 V N 5.831 125.475 119.914 -0.451 0.000 2.432 110 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 110 V C -0.105 175.693 176.094 -0.494 0.000 1.043 110 V CA -0.449 61.606 62.300 -0.409 0.000 0.925 110 V CB 1.259 32.901 31.823 -0.302 0.000 0.985 110 V HN 0.776 nan 8.190 nan 0.000 0.466 111 Q N 3.326 122.906 119.800 -0.366 0.000 2.333 111 Q HA 0.613 4.953 4.340 -0.000 0.000 0.265 111 Q C -0.787 175.110 176.000 -0.172 0.000 0.989 111 Q CA -0.232 55.406 55.803 -0.274 0.000 0.842 111 Q CB 2.029 30.648 28.738 -0.198 0.000 1.262 111 Q HN 0.784 nan 8.270 nan 0.000 0.451 112 C N 4.950 124.177 119.300 -0.120 0.000 3.102 112 C HA 0.386 4.846 4.460 -0.000 0.000 0.363 112 C C -1.169 173.808 174.990 -0.022 0.000 1.048 112 C CA -0.703 58.288 59.018 -0.044 0.000 1.330 112 C CB -0.341 27.406 27.740 0.011 0.000 1.771 112 C HN 1.011 nan 8.230 nan 0.000 0.526 113 N N 3.843 122.514 118.700 -0.047 0.000 2.477 113 N HA 0.837 5.577 4.740 -0.000 0.000 0.284 113 N C -0.035 175.399 175.510 -0.126 0.000 1.182 113 N CA 0.129 53.139 53.050 -0.066 0.000 0.949 113 N CB 2.375 40.821 38.487 -0.068 0.000 1.204 113 N HN 0.730 nan 8.380 nan 0.000 0.526 114 A N 0.510 123.223 122.820 -0.179 0.000 2.588 114 A HA 0.634 4.954 4.320 -0.000 0.000 0.172 114 A C -0.728 176.653 177.584 -0.338 0.000 1.149 114 A CA 0.386 52.179 52.037 -0.407 0.000 1.987 114 A CB -0.018 18.705 19.000 -0.462 0.000 2.500 114 A HN 1.101 nan 8.150 nan 0.000 0.982 115 S N -1.394 114.173 115.700 -0.221 0.000 2.588 115 S HA 0.466 4.936 4.470 -0.000 0.000 0.269 115 S C -0.255 174.460 174.600 0.193 0.000 1.157 115 S CA 0.101 58.342 58.200 0.068 0.000 0.824 115 S CB 1.220 64.558 63.200 0.231 0.000 1.126 115 S HN 0.498 nan 8.310 nan 0.000 0.464 116 K N -0.171 120.336 120.400 0.178 0.000 2.442 116 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 116 K C 0.118 176.643 176.600 -0.125 0.000 1.044 116 K CA 1.582 57.873 56.287 0.007 0.000 0.941 116 K CB -0.436 32.003 32.500 -0.101 0.000 0.759 116 K HN 0.600 nan 8.250 nan 0.000 0.472 117 F N -1.355 118.723 119.950 0.213 0.000 2.678 117 F HA 0.162 4.689 4.527 0.000 0.000 0.305 117 F C 0.445 176.423 175.800 0.296 0.000 1.090 117 F CA -0.500 57.639 58.000 0.233 0.000 1.272 117 F CB 0.219 39.388 39.000 0.281 0.000 1.060 117 F HN -0.083 nan 8.300 nan 0.000 0.576 118 H N 0.549 119.816 119.070 0.329 0.000 2.499 118 H HA 0.552 5.108 4.556 -0.000 0.000 0.352 118 H C -0.030 175.367 175.328 0.115 0.000 1.237 118 H CA -0.591 55.595 56.048 0.231 0.000 1.343 118 H CB 0.704 30.487 29.762 0.035 0.000 1.578 118 H HN 0.110 nan 8.280 nan 0.000 0.577 119 Q N -0.181 119.737 119.800 0.197 0.000 2.482 119 Q HA 0.665 5.005 4.340 -0.000 0.000 0.286 119 Q C -1.059 175.001 176.000 0.099 0.000 1.007 119 Q CA -1.217 54.663 55.803 0.127 0.000 0.801 119 Q CB 2.944 31.740 28.738 0.098 0.000 1.455 119 Q HN 0.932 nan 8.270 nan 0.000 0.398 120 G N -0.501 108.395 108.800 0.160 0.000 2.337 120 G HA2 0.504 4.464 3.960 -0.000 0.000 0.310 120 G HA3 0.504 4.464 3.960 -0.000 0.000 0.310 120 G C -1.948 173.190 174.900 0.397 0.000 1.534 120 G CA -0.297 44.972 45.100 0.283 0.000 0.982 120 G HN 1.083 nan 8.290 nan 0.000 0.672 121 A N 0.507 123.590 122.820 0.439 0.000 2.402 121 A HA 0.780 5.100 4.320 -0.000 0.000 0.291 121 A C -0.631 177.054 177.584 0.169 0.000 1.051 121 A CA -0.493 51.709 52.037 0.275 0.000 0.716 121 A CB 1.045 20.157 19.000 0.187 0.000 1.223 121 A HN 1.095 nan 8.150 nan 0.000 0.425 122 L N 2.466 123.701 121.223 0.019 0.000 2.275 122 L HA 0.591 4.931 4.340 -0.000 0.000 0.288 122 L C 0.947 177.763 176.870 -0.089 0.000 1.046 122 L CA -0.573 54.185 54.840 -0.137 0.000 0.805 122 L CB 1.856 43.730 42.059 -0.307 0.000 1.193 122 L HN 0.821 nan 8.230 nan 0.000 0.426 123 G N 3.130 111.880 108.800 -0.084 0.000 2.338 123 G HA2 0.468 4.428 3.960 -0.000 0.000 0.295 123 G HA3 0.468 4.428 3.960 -0.000 0.000 0.295 123 G C -0.530 174.072 174.900 -0.496 0.000 1.132 123 G CA -0.245 44.673 45.100 -0.304 0.000 0.922 123 G HN 0.324 nan 8.290 nan 0.000 0.427 124 V N 3.500 123.034 119.914 -0.634 0.000 2.328 124 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 124 V C -0.799 174.961 176.094 -0.557 0.000 1.021 124 V CA -0.568 61.485 62.300 -0.411 0.000 0.838 124 V CB 0.414 32.098 31.823 -0.231 0.000 0.999 124 V HN 0.553 nan 8.190 nan 0.000 0.447 125 F N 2.836 122.793 119.950 0.011 0.000 2.467 125 F HA 0.755 5.282 4.527 -0.000 0.000 0.336 125 F C 0.453 176.266 175.800 0.021 0.000 1.123 125 F CA -0.755 57.260 58.000 0.024 0.000 0.964 125 F CB 1.867 40.858 39.000 -0.015 0.000 1.136 125 F HN 0.484 nan 8.300 nan 0.000 0.447 126 A N 3.414 126.347 122.820 0.188 0.000 2.280 126 A HA 0.701 5.021 4.320 -0.000 0.000 0.320 126 A C -0.969 176.773 177.584 0.264 0.000 1.366 126 A CA -0.590 51.521 52.037 0.124 0.000 0.938 126 A CB 0.220 19.118 19.000 -0.170 0.000 1.157 126 A HN 0.555 nan 8.150 nan 0.000 0.536 127 V N 5.575 125.566 119.914 0.129 0.000 2.347 127 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 127 V C -2.278 173.726 176.094 -0.150 0.000 1.021 127 V CA -1.803 60.295 62.300 -0.337 0.000 0.847 127 V CB 1.361 32.803 31.823 -0.636 0.000 0.990 127 V HN 0.757 nan 8.190 nan 0.000 0.444 128 P HA 0.139 nan 4.420 nan 0.000 0.271 128 P C 0.032 177.125 177.300 -0.345 0.000 1.220 128 P CA 0.242 62.982 63.100 -0.600 0.000 0.768 128 P CB 0.374 31.756 31.700 -0.529 0.000 0.848 129 E N 0.814 120.838 120.200 -0.293 0.000 2.228 129 E HA -0.243 4.107 4.350 -0.000 0.000 0.213 129 E C -0.005 176.510 176.600 -0.143 0.000 1.282 129 E CA 0.623 56.937 56.400 -0.144 0.000 0.707 129 E CB -1.749 27.893 29.700 -0.096 0.000 1.150 129 E HN 0.635 nan 8.360 nan 0.000 0.362 130 M N 0.960 120.461 119.600 -0.165 0.000 3.445 130 M HA 0.009 4.489 4.480 -0.000 0.000 0.224 130 M C -0.271 175.884 176.300 -0.242 0.000 1.551 130 M CA 0.086 55.260 55.300 -0.210 0.000 1.671 130 M CB -0.262 32.219 32.600 -0.197 0.000 1.159 130 M HN 0.202 nan 8.290 nan 0.000 0.547 131 C N 4.166 123.350 119.300 -0.193 0.000 2.657 131 C HA 0.229 4.689 4.460 -0.000 0.000 0.404 131 C C 0.535 175.318 174.990 -0.345 0.000 1.369 131 C CA -0.698 58.199 59.018 -0.203 0.000 1.665 131 C CB -1.370 26.307 27.740 -0.104 0.000 2.453 131 C HN 0.654 nan 8.230 nan 0.000 0.599 132 L N 3.433 124.277 121.223 -0.633 0.000 2.360 132 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 132 L C 0.757 177.331 176.870 -0.494 0.000 1.057 132 L CA -0.342 53.992 54.840 -0.845 0.000 0.803 132 L CB 0.639 41.678 42.059 -1.700 0.000 1.207 132 L HN 0.712 nan 8.230 nan 0.000 0.445 133 A N 0.992 123.636 122.820 -0.292 0.000 2.388 133 A HA 0.577 4.897 4.320 -0.000 0.000 0.257 133 A C 0.416 178.105 177.584 0.174 0.000 1.095 133 A CA 0.058 52.064 52.037 -0.052 0.000 0.791 133 A CB 0.417 19.353 19.000 -0.108 0.000 1.029 133 A HN 0.796 nan 8.150 nan 0.000 0.489 134 G N 0.233 109.171 108.800 0.229 0.000 2.580 134 G HA2 0.390 4.350 3.960 -0.000 0.000 0.278 134 G HA3 0.390 4.350 3.960 -0.000 0.000 0.278 134 G C 0.251 175.330 174.900 0.299 0.000 1.212 134 G CA 0.303 45.563 45.100 0.267 0.000 0.939 134 G HN 0.795 nan 8.290 nan 0.000 0.513 135 D N -1.800 118.748 120.400 0.246 0.000 2.340 135 D HA 0.032 4.672 4.640 -0.000 0.000 0.220 135 D C 0.903 177.332 176.300 0.214 0.000 1.039 135 D CA -0.002 54.138 54.000 0.233 0.000 0.866 135 D CB 0.239 41.083 40.800 0.073 0.000 0.913 135 D HN 0.189 nan 8.370 nan 0.000 0.523 136 S N -0.504 115.338 115.700 0.237 0.000 2.475 136 S HA 0.332 4.802 4.470 -0.000 0.000 0.298 136 S C 0.132 174.863 174.600 0.218 0.000 1.119 136 S CA -0.789 57.525 58.200 0.190 0.000 1.085 136 S CB 0.842 64.130 63.200 0.147 0.000 1.028 136 S HN 0.147 nan 8.310 nan 0.000 0.489 137 N N 1.614 120.425 118.700 0.186 0.000 2.214 137 N HA 0.081 4.821 4.740 -0.000 0.000 0.214 137 N C 0.584 176.142 175.510 0.081 0.000 1.132 137 N CA 0.329 53.468 53.050 0.149 0.000 0.856 137 N CB 0.479 39.072 38.487 0.177 0.000 1.020 137 N HN 0.758 nan 8.380 nan 0.000 0.509 138 T N -3.721 110.870 114.554 0.062 0.000 3.043 138 T HA 0.115 4.465 4.350 -0.000 0.000 0.272 138 T C 0.272 174.974 174.700 0.003 0.000 0.990 138 T CA -0.224 61.893 62.100 0.028 0.000 0.897 138 T CB 0.849 69.728 68.868 0.019 0.000 1.111 138 T HN -0.058 nan 8.240 nan 0.000 0.529 139 T N 1.444 116.005 114.554 0.011 0.000 2.977 139 T HA 0.523 4.873 4.350 -0.000 0.000 0.345 139 T C -1.234 173.477 174.700 0.020 0.000 1.562 139 T CA -0.053 62.029 62.100 -0.029 0.000 1.090 139 T CB 1.537 70.327 68.868 -0.130 0.000 1.383 139 T HN 0.443 nan 8.240 nan 0.000 0.484 140 T N 1.447 116.009 114.554 0.013 0.000 2.940 140 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 140 T C 0.910 175.660 174.700 0.083 0.000 1.045 140 T CA -0.813 61.318 62.100 0.052 0.000 1.018 140 T CB 1.073 69.957 68.868 0.026 0.000 1.151 140 T HN 1.058 nan 8.240 nan 0.000 0.529 141 M N 0.475 120.133 119.600 0.097 0.000 2.393 141 M HA -0.219 4.261 4.480 -0.000 0.000 0.201 141 M C 0.395 176.786 176.300 0.152 0.000 0.403 141 M CA 0.751 56.113 55.300 0.103 0.000 0.471 141 M CB -1.985 30.657 32.600 0.070 0.000 1.669 141 M HN 0.925 nan 8.290 nan 0.000 0.864 142 H N -1.006 118.074 119.070 0.017 0.000 2.893 142 H HA 0.180 4.736 4.556 -0.000 0.000 0.270 142 H C 0.006 175.312 175.328 -0.036 0.000 1.095 142 H CA 0.083 56.131 56.048 -0.001 0.000 1.186 142 H CB 0.691 30.457 29.762 0.007 0.000 1.562 142 H HN 0.337 nan 8.280 nan 0.000 0.536 143 T N 1.783 116.259 114.554 -0.131 0.000 2.902 143 T HA -0.018 4.332 4.350 -0.000 0.000 0.301 143 T C 0.590 175.113 174.700 -0.295 0.000 1.012 143 T CA 0.164 62.072 62.100 -0.319 0.000 1.151 143 T CB 0.851 69.342 68.868 -0.628 0.000 0.946 143 T HN 0.394 nan 8.240 nan 0.000 0.542 144 S N 3.267 118.797 115.700 -0.283 0.000 2.592 144 S HA 0.132 4.602 4.470 -0.000 0.000 0.271 144 S C 1.065 175.620 174.600 -0.075 0.000 1.326 144 S CA -0.800 57.308 58.200 -0.153 0.000 1.024 144 S CB 0.266 63.394 63.200 -0.120 0.000 0.921 144 S HN 0.693 nan 8.310 nan 0.000 0.527 145 Y N 2.354 122.601 120.300 -0.088 0.000 2.139 145 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 145 Y C 2.373 178.260 175.900 -0.023 0.000 1.179 145 Y CA 2.446 60.527 58.100 -0.033 0.000 1.161 145 Y CB -0.525 37.937 38.460 0.003 0.000 0.970 145 Y HN 0.747 nan 8.280 nan 0.000 0.511 146 Q N 0.191 120.075 119.800 0.141 0.000 2.084 146 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 146 Q C 1.949 177.920 176.000 -0.048 0.000 0.978 146 Q CA 1.798 57.637 55.803 0.060 0.000 0.844 146 Q CB -0.425 28.351 28.738 0.063 0.000 0.898 146 Q HN 0.428 nan 8.270 nan 0.000 0.426 147 N N -0.357 118.284 118.700 -0.098 0.000 2.331 147 N HA -0.015 4.725 4.740 -0.000 0.000 0.180 147 N C 1.234 176.636 175.510 -0.179 0.000 1.019 147 N CA 1.122 54.086 53.050 -0.143 0.000 0.881 147 N CB -0.092 38.270 38.487 -0.208 0.000 0.972 147 N HN 0.292 nan 8.380 nan 0.000 0.435 148 A N 0.159 122.825 122.820 -0.257 0.000 2.067 148 A HA 0.062 4.382 4.320 -0.000 0.000 0.217 148 A C 0.579 178.218 177.584 0.093 0.000 1.156 148 A CA 0.541 52.482 52.037 -0.161 0.000 0.683 148 A CB 0.073 18.950 19.000 -0.205 0.000 0.808 148 A HN 0.143 nan 8.150 nan 0.000 0.455 149 N N 0.458 119.116 118.700 -0.069 0.000 2.800 149 N HA 0.232 4.972 4.740 -0.000 0.000 0.240 149 N C -2.523 172.987 175.510 -0.001 0.000 1.096 149 N CA -1.089 51.934 53.050 -0.045 0.000 0.877 149 N CB 1.369 39.697 38.487 -0.264 0.000 1.138 149 N HN 0.124 nan 8.380 nan 0.000 0.509 150 P HA 0.022 nan 4.420 nan 0.000 0.237 150 P C 1.057 178.355 177.300 -0.003 0.000 1.178 150 P CA 0.694 63.766 63.100 -0.047 0.000 0.766 150 P CB 0.462 32.037 31.700 -0.208 0.000 0.876 151 G N 1.716 110.548 108.800 0.053 0.000 2.569 151 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.259 151 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.259 151 G C 1.017 175.998 174.900 0.135 0.000 1.263 151 G CA 0.446 45.603 45.100 0.096 0.000 0.928 151 G HN 0.377 nan 8.290 nan 0.000 0.572 152 E N 0.918 121.199 120.200 0.135 0.000 2.209 152 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 152 E C 2.220 178.989 176.600 0.283 0.000 0.993 152 E CA 1.948 58.455 56.400 0.178 0.000 0.819 152 E CB -0.283 29.475 29.700 0.098 0.000 0.745 152 E HN 0.762 nan 8.360 nan 0.000 0.477 153 K N 0.587 121.074 120.400 0.145 0.000 2.365 153 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 153 K C 1.063 177.610 176.600 -0.088 0.000 1.045 153 K CA 0.704 57.048 56.287 0.095 0.000 0.962 153 K CB -0.201 32.301 32.500 0.004 0.000 0.759 153 K HN 0.221 nan 8.250 nan 0.000 0.469 154 G N 0.166 108.794 108.800 -0.287 0.000 2.749 154 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.242 154 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.242 154 G C 0.033 174.265 174.900 -1.112 0.000 1.364 154 G CA -0.494 43.999 45.100 -1.011 0.000 0.888 154 G HN 0.677 nan 8.290 nan 0.000 0.566 155 G N -2.077 105.583 108.800 -1.900 0.000 3.140 155 G HA2 1.092 5.052 3.960 -0.000 0.000 0.271 155 G HA3 1.092 5.052 3.960 -0.000 0.000 0.271 155 G C -0.155 173.933 174.900 -1.353 0.000 1.370 155 G CA 0.938 45.010 45.100 -1.713 0.000 1.014 155 G HN 2.123 nan 8.290 nan 0.000 0.541 156 T N -2.508 111.642 114.554 -0.674 0.000 2.896 156 T HA 0.680 5.030 4.350 -0.000 0.000 0.297 156 T C -1.018 173.580 174.700 -0.170 0.000 1.108 156 T CA -0.697 61.174 62.100 -0.382 0.000 1.004 156 T CB 1.608 70.292 68.868 -0.307 0.000 1.159 156 T HN 0.226 nan 8.240 nan 0.000 0.499 157 F N 1.063 121.007 119.950 -0.010 0.000 2.371 157 F HA 0.615 5.142 4.527 -0.000 0.000 0.329 157 F C 1.379 177.152 175.800 -0.045 0.000 1.107 157 F CA -0.294 57.710 58.000 0.007 0.000 1.137 157 F CB 1.584 40.563 39.000 -0.035 0.000 1.214 157 F HN 0.787 nan 8.300 nan 0.000 0.536 158 T N -0.216 114.450 114.554 0.186 0.000 2.912 158 T HA 0.513 4.863 4.350 -0.000 0.000 0.288 158 T C 0.850 175.634 174.700 0.139 0.000 1.030 158 T CA -0.339 61.830 62.100 0.115 0.000 1.020 158 T CB 1.467 70.389 68.868 0.089 0.000 1.056 158 T HN 0.712 nan 8.240 nan 0.000 0.480 159 G N 1.508 110.378 108.800 0.117 0.000 2.985 159 G HA2 0.306 4.266 3.960 -0.000 0.000 0.209 159 G HA3 0.306 4.266 3.960 -0.000 0.000 0.209 159 G C 0.083 175.092 174.900 0.182 0.000 1.165 159 G CA 0.002 45.194 45.100 0.153 0.000 0.776 159 G HN 0.760 nan 8.290 nan 0.000 0.541 160 T N 0.122 114.767 114.554 0.151 0.000 2.991 160 T HA 0.307 4.657 4.350 -0.000 0.000 0.303 160 T C -1.503 173.302 174.700 0.174 0.000 1.015 160 T CA -0.639 61.557 62.100 0.159 0.000 1.007 160 T CB 1.966 70.892 68.868 0.096 0.000 1.034 160 T HN 0.041 nan 8.240 nan 0.000 0.446 161 F N 3.605 123.587 119.950 0.053 0.000 2.471 161 F HA 0.492 5.019 4.527 -0.000 0.000 0.365 161 F C 0.520 176.340 175.800 0.033 0.000 1.095 161 F CA -0.133 57.885 58.000 0.031 0.000 1.174 161 F CB 0.559 39.570 39.000 0.018 0.000 1.105 161 F HN 0.483 nan 8.300 nan 0.000 0.535 162 T N 8.382 122.581 114.554 -0.592 0.000 2.892 162 T HA 0.462 4.812 4.350 -0.000 0.000 0.311 162 T C -2.824 171.425 174.700 -0.752 0.000 1.033 162 T CA -2.067 59.707 62.100 -0.544 0.000 0.991 162 T CB 0.415 69.151 68.868 -0.220 0.000 0.981 162 T HN 0.378 nan 8.240 nan 0.000 0.457 163 P HA 0.229 nan 4.420 nan 0.000 0.276 163 P C -0.433 176.725 177.300 -0.236 0.000 1.243 163 P CA -0.280 62.480 63.100 -0.567 0.000 0.768 163 P CB 0.411 31.960 31.700 -0.252 0.000 0.856 164 D N 2.437 122.752 120.400 -0.142 0.000 2.434 164 D HA -0.040 4.600 4.640 -0.000 0.000 0.252 164 D C 0.530 176.813 176.300 -0.029 0.000 1.185 164 D CA 0.607 54.569 54.000 -0.063 0.000 0.886 164 D CB 0.004 40.791 40.800 -0.021 0.000 1.148 164 D HN 0.247 nan 8.370 nan 0.000 0.483 165 N N 2.454 121.136 118.700 -0.031 0.000 2.294 165 N HA -0.057 4.683 4.740 -0.000 0.000 0.186 165 N C -0.011 175.498 175.510 -0.002 0.000 1.107 165 N CA -0.329 52.714 53.050 -0.012 0.000 0.884 165 N CB 0.117 38.594 38.487 -0.017 0.000 1.030 165 N HN 0.328 nan 8.380 nan 0.000 0.482 166 N N 2.445 121.143 118.700 -0.004 0.000 2.374 166 N HA -0.099 4.641 4.740 -0.000 0.000 0.298 166 N C 0.647 176.164 175.510 0.012 0.000 1.273 166 N CA 0.574 53.626 53.050 0.002 0.000 1.093 166 N CB 0.191 38.677 38.487 -0.001 0.000 1.486 166 N HN 0.320 nan 8.380 nan 0.000 0.488 167 Q N 0.768 120.575 119.800 0.012 0.000 2.224 167 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 167 Q C 1.230 177.241 176.000 0.019 0.000 0.970 167 Q CA 1.214 57.027 55.803 0.017 0.000 0.865 167 Q CB 0.083 28.828 28.738 0.011 0.000 0.922 167 Q HN 0.578 nan 8.270 nan 0.000 0.445 168 T N 0.352 114.914 114.554 0.013 0.000 2.821 168 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 168 T C 0.701 175.412 174.700 0.018 0.000 1.046 168 T CA 1.238 63.346 62.100 0.013 0.000 1.139 168 T CB 0.100 68.973 68.868 0.008 0.000 0.871 168 T HN 0.333 nan 8.240 nan 0.000 0.454 169 S N 1.458 117.168 115.700 0.018 0.000 2.356 169 S HA 0.500 4.970 4.470 -0.000 0.000 0.171 169 S C -3.251 171.360 174.600 0.018 0.000 1.399 169 S CA -1.371 56.840 58.200 0.018 0.000 1.225 169 S CB 1.586 64.791 63.200 0.009 0.000 1.271 169 S HN 0.066 nan 8.310 nan 0.000 0.427 170 P HA 0.340 nan 4.420 nan 0.000 0.275 170 P C 1.134 178.436 177.300 0.003 0.000 1.227 170 P CA -0.346 62.775 63.100 0.035 0.000 0.781 170 P CB 0.820 32.573 31.700 0.089 0.000 0.906 171 A N 3.786 126.602 122.820 -0.006 0.000 1.948 171 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 171 A C 1.094 178.642 177.584 -0.059 0.000 1.177 171 A CA 1.193 53.213 52.037 -0.027 0.000 0.636 171 A CB -1.078 17.908 19.000 -0.024 0.000 0.815 171 A HN 0.634 nan 8.150 nan 0.000 0.449 172 R N -1.348 119.110 120.500 -0.069 0.000 3.333 172 R HA -0.196 4.144 4.340 -0.000 0.000 0.256 172 R C -0.448 175.741 176.300 -0.185 0.000 1.010 172 R CA 1.164 57.167 56.100 -0.163 0.000 0.680 172 R CB -1.490 28.651 30.300 -0.264 0.000 1.102 172 R HN 0.908 nan 8.270 nan 0.000 0.440 173 R N -1.519 118.906 120.500 -0.124 0.000 2.867 173 R HA 0.510 4.850 4.340 -0.000 0.000 0.268 173 R C -0.533 175.730 176.300 -0.061 0.000 1.014 173 R CA -1.085 54.917 56.100 -0.164 0.000 0.946 173 R CB 0.533 30.782 30.300 -0.084 0.000 1.208 173 R HN -0.173 nan 8.270 nan 0.000 0.477 174 F N -0.023 119.935 119.950 0.014 0.000 2.545 174 F HA 0.197 4.724 4.527 -0.000 0.000 0.348 174 F C 0.757 176.573 175.800 0.026 0.000 1.163 174 F CA -0.972 57.021 58.000 -0.010 0.000 1.331 174 F CB 0.784 39.731 39.000 -0.087 0.000 1.138 174 F HN 0.500 nan 8.300 nan 0.000 0.602 175 C N 5.085 124.552 119.300 0.278 0.000 3.445 175 C HA 0.425 4.885 4.460 -0.000 0.000 0.213 175 C C -2.595 172.499 174.990 0.173 0.000 1.319 175 C CA -1.776 57.378 59.018 0.227 0.000 1.402 175 C CB -1.004 26.928 27.740 0.320 0.000 1.819 175 C HN 0.463 nan 8.230 nan 0.000 0.491 176 P HA 0.219 nan 4.420 nan 0.000 0.284 176 P C -0.226 177.157 177.300 0.139 0.000 1.343 176 P CA 0.222 63.296 63.100 -0.044 0.000 0.826 176 P CB 0.743 32.208 31.700 -0.392 0.000 0.956 177 V N 4.515 124.478 119.914 0.082 0.000 2.470 177 V HA -0.016 4.104 4.120 -0.000 0.000 0.276 177 V C 1.577 177.678 176.094 0.011 0.000 1.040 177 V CA 0.130 62.456 62.300 0.044 0.000 1.008 177 V CB 0.463 32.214 31.823 -0.121 0.000 0.990 177 V HN 0.561 nan 8.190 nan 0.000 0.477 178 D N 4.805 125.256 120.400 0.084 0.000 2.133 178 D HA -0.322 4.318 4.640 -0.000 0.000 0.192 178 D C 1.573 177.775 176.300 -0.164 0.000 1.001 178 D CA 2.306 56.241 54.000 -0.109 0.000 0.844 178 D CB -0.635 40.130 40.800 -0.057 0.000 0.944 178 D HN 0.787 nan 8.370 nan 0.000 0.447 179 Y N -0.349 119.907 120.300 -0.072 0.000 2.632 179 Y HA 0.315 4.865 4.550 -0.000 0.000 0.301 179 Y C 1.335 177.189 175.900 -0.077 0.000 1.172 179 Y CA 0.038 58.092 58.100 -0.077 0.000 1.328 179 Y CB -0.362 38.076 38.460 -0.036 0.000 1.016 179 Y HN -0.012 nan 8.280 nan 0.000 0.529 180 L N 1.057 121.988 121.223 -0.488 0.000 3.066 180 L HA 0.224 4.564 4.340 -0.000 0.000 0.265 180 L C 0.466 177.202 176.870 -0.223 0.000 1.232 180 L CA -0.535 54.090 54.840 -0.359 0.000 1.031 180 L CB 0.312 42.081 42.059 -0.484 0.000 1.379 180 L HN 0.246 nan 8.230 nan 0.000 0.563 181 L N 1.951 123.041 121.223 -0.222 0.000 3.970 181 L HA -0.291 4.049 4.340 -0.000 0.000 0.425 181 L C 1.233 178.103 176.870 0.001 0.000 1.162 181 L CA 1.083 55.812 54.840 -0.186 0.000 0.968 181 L CB -1.506 40.440 42.059 -0.188 0.000 1.896 181 L HN 0.616 nan 8.230 nan 0.000 1.006 182 G N -0.170 108.653 108.800 0.038 0.000 2.200 182 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.268 182 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.268 182 G C 0.603 175.394 174.900 -0.182 0.000 0.986 182 G CA 1.038 46.110 45.100 -0.047 0.000 0.677 182 G HN 1.324 nan 8.290 nan 0.000 0.532 183 N N -1.413 117.189 118.700 -0.163 0.000 2.184 183 N HA 0.424 5.164 4.740 -0.000 0.000 0.234 183 N C 1.276 176.705 175.510 -0.135 0.000 1.282 183 N CA 0.658 53.611 53.050 -0.163 0.000 0.877 183 N CB 0.022 38.419 38.487 -0.150 0.000 1.184 183 N HN 1.465 nan 8.380 nan 0.000 0.510 184 G N -0.122 108.586 108.800 -0.153 0.000 2.141 184 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 184 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 184 G C -0.057 174.782 174.900 -0.102 0.000 0.982 184 G CA 0.480 45.498 45.100 -0.138 0.000 0.662 184 G HN 0.928 nan 8.290 nan 0.000 0.527 185 T N -1.530 112.964 114.554 -0.099 0.000 2.908 185 T HA 0.736 5.086 4.350 -0.000 0.000 0.290 185 T C 0.178 174.832 174.700 -0.077 0.000 1.034 185 T CA -1.000 61.057 62.100 -0.070 0.000 1.010 185 T CB 2.230 71.069 68.868 -0.048 0.000 1.068 185 T HN 0.529 nan 8.240 nan 0.000 0.481 186 L N 3.333 124.529 121.223 -0.045 0.000 2.410 186 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 186 L C 1.811 178.648 176.870 -0.054 0.000 1.144 186 L CA -0.685 54.144 54.840 -0.018 0.000 0.863 186 L CB 0.708 42.782 42.059 0.024 0.000 1.140 186 L HN 0.723 nan 8.230 nan 0.000 0.463 187 L N 4.000 125.180 121.223 -0.071 0.000 2.051 187 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 187 L C 2.211 179.027 176.870 -0.089 0.000 1.076 187 L CA 2.327 57.072 54.840 -0.158 0.000 0.758 187 L CB -0.527 41.450 42.059 -0.136 0.000 0.890 187 L HN 0.811 nan 8.230 nan 0.000 0.433 188 G N -0.778 108.052 108.800 0.051 0.000 2.485 188 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 188 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 188 G C 1.249 176.280 174.900 0.219 0.000 1.115 188 G CA 1.055 46.260 45.100 0.174 0.000 0.751 188 G HN 0.539 nan 8.290 nan 0.000 0.567 189 N N 0.484 119.222 118.700 0.064 0.000 2.280 189 N HA 0.161 4.901 4.740 -0.000 0.000 0.192 189 N C 2.037 177.497 175.510 -0.084 0.000 1.109 189 N CA 0.590 53.658 53.050 0.029 0.000 0.855 189 N CB 0.232 38.694 38.487 -0.041 0.000 0.974 189 N HN 0.291 nan 8.380 nan 0.000 0.482 190 A N 0.054 122.729 122.820 -0.242 0.000 2.178 190 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 190 A C 1.343 178.749 177.584 -0.297 0.000 1.157 190 A CA 0.521 52.294 52.037 -0.439 0.000 0.689 190 A CB -0.829 17.513 19.000 -1.096 0.000 0.787 190 A HN 0.158 nan 8.150 nan 0.000 0.465 191 F N -0.198 119.714 119.950 -0.063 0.000 2.546 191 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 191 F C 2.224 178.065 175.800 0.068 0.000 1.120 191 F CA 1.163 59.110 58.000 -0.088 0.000 1.456 191 F CB -0.390 38.513 39.000 -0.162 0.000 1.088 191 F HN 0.200 nan 8.300 nan 0.000 0.572 192 V N -3.039 116.903 119.914 0.047 0.000 2.970 192 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 192 V C 0.731 176.830 176.094 0.008 0.000 1.100 192 V CA 0.533 62.818 62.300 -0.025 0.000 1.122 192 V CB -1.200 30.497 31.823 -0.210 0.000 0.721 192 V HN -0.058 nan 8.190 nan 0.000 0.483 193 F N 1.846 121.934 119.950 0.229 0.000 2.389 193 F HA 0.597 5.124 4.527 -0.000 0.000 0.337 193 F C -1.979 173.993 175.800 0.287 0.000 1.112 193 F CA -3.393 54.752 58.000 0.242 0.000 1.192 193 F CB -0.197 38.933 39.000 0.216 0.000 1.185 193 F HN -0.042 nan 8.300 nan 0.000 0.552 194 P HA 0.005 nan 4.420 nan 0.000 0.260 194 P C -0.726 176.655 177.300 0.135 0.000 1.172 194 P CA 0.851 63.980 63.100 0.048 0.000 0.760 194 P CB -0.000 31.592 31.700 -0.180 0.000 0.773 195 H N 0.963 120.028 119.070 -0.007 0.000 2.981 195 H HA 0.530 5.086 4.556 0.000 0.000 0.327 195 H C -1.432 173.822 175.328 -0.123 0.000 1.342 195 H CA -0.903 55.075 56.048 -0.118 0.000 1.123 195 H CB 1.302 30.943 29.762 -0.201 0.000 1.851 195 H HN 0.366 nan 8.280 nan 0.000 0.531 196 Q N 0.733 120.459 119.800 -0.123 0.000 2.456 196 Q HA 0.518 4.858 4.340 -0.000 0.000 0.284 196 Q C -0.899 175.070 176.000 -0.053 0.000 1.061 196 Q CA -0.967 54.790 55.803 -0.077 0.000 0.799 196 Q CB 3.579 32.252 28.738 -0.107 0.000 1.445 196 Q HN 0.521 nan 8.270 nan 0.000 0.411 197 I N 2.090 122.672 120.570 0.019 0.000 2.378 197 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 197 I C -0.344 175.771 176.117 -0.004 0.000 0.992 197 I CA -0.622 60.685 61.300 0.012 0.000 1.154 197 I CB 1.398 39.461 38.000 0.106 0.000 1.315 197 I HN 0.412 nan 8.210 nan 0.000 0.448 198 I N 5.781 126.337 120.570 -0.025 0.000 2.269 198 I HA 0.148 4.318 4.170 -0.000 0.000 0.293 198 I C -0.099 176.058 176.117 0.065 0.000 1.106 198 I CA -0.190 61.109 61.300 -0.001 0.000 1.248 198 I CB 0.230 38.210 38.000 -0.033 0.000 1.444 198 I HN 0.512 nan 8.210 nan 0.000 0.497 199 N N 6.567 125.310 118.700 0.073 0.000 2.457 199 N HA 0.274 5.014 4.740 -0.000 0.000 0.250 199 N C 0.811 176.380 175.510 0.099 0.000 0.982 199 N CA -0.323 52.789 53.050 0.103 0.000 0.941 199 N CB 1.262 39.797 38.487 0.081 0.000 1.120 199 N HN 0.508 nan 8.380 nan 0.000 0.505 200 L N 3.091 124.397 121.223 0.137 0.000 2.129 200 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 200 L C 2.226 179.135 176.870 0.065 0.000 1.087 200 L CA 1.248 56.152 54.840 0.106 0.000 0.757 200 L CB -0.287 41.849 42.059 0.127 0.000 0.896 200 L HN 0.645 nan 8.230 nan 0.000 0.434 201 R N -1.179 119.357 120.500 0.060 0.000 2.235 201 R HA -0.050 4.290 4.340 -0.000 0.000 0.213 201 R C 1.463 177.775 176.300 0.021 0.000 1.059 201 R CA 1.434 57.553 56.100 0.031 0.000 0.997 201 R CB -0.526 29.787 30.300 0.022 0.000 0.884 201 R HN 0.191 nan 8.270 nan 0.000 0.462 202 T N 0.184 114.755 114.554 0.028 0.000 3.071 202 T HA 0.076 4.426 4.350 -0.000 0.000 0.239 202 T C 0.145 174.855 174.700 0.015 0.000 0.997 202 T CA 0.411 62.523 62.100 0.020 0.000 1.134 202 T CB 0.136 69.018 68.868 0.024 0.000 0.928 202 T HN 0.430 nan 8.240 nan 0.000 0.453 203 N N 1.720 120.431 118.700 0.018 0.000 2.525 203 N HA 0.260 5.000 4.740 -0.000 0.000 0.270 203 N C -1.085 174.425 175.510 0.000 0.000 1.321 203 N CA -0.710 52.343 53.050 0.006 0.000 0.797 203 N CB 1.012 39.499 38.487 0.001 0.000 1.529 203 N HN 0.133 nan 8.380 nan 0.000 0.491 204 N N -1.678 117.012 118.700 -0.017 0.000 2.177 204 N HA 0.205 4.945 4.740 -0.000 0.000 0.218 204 N C -0.450 175.012 175.510 -0.081 0.000 1.182 204 N CA -0.333 52.697 53.050 -0.033 0.000 0.882 204 N CB -0.383 38.085 38.487 -0.031 0.000 1.052 204 N HN 0.787 nan 8.380 nan 0.000 0.519 205 C N -2.160 117.081 119.300 -0.098 0.000 3.239 205 C HA 0.974 5.434 4.460 -0.000 0.000 0.317 205 C C -1.017 173.867 174.990 -0.177 0.000 1.310 205 C CA -1.207 57.686 59.018 -0.209 0.000 1.371 205 C CB 1.229 28.827 27.740 -0.236 0.000 1.714 205 C HN 0.375 nan 8.230 nan 0.000 0.473 206 A N 1.190 123.852 122.820 -0.264 0.000 2.356 206 A HA 0.878 5.198 4.320 -0.000 0.000 0.310 206 A C -0.397 177.093 177.584 -0.156 0.000 1.075 206 A CA -0.173 51.758 52.037 -0.176 0.000 0.746 206 A CB 1.213 20.108 19.000 -0.176 0.000 1.221 206 A HN 1.047 nan 8.150 nan 0.000 0.443 207 T N 2.911 117.435 114.554 -0.050 0.000 2.847 207 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 207 T C -0.935 173.732 174.700 -0.056 0.000 0.998 207 T CA -0.088 62.025 62.100 0.021 0.000 0.967 207 T CB 0.431 69.371 68.868 0.120 0.000 0.954 207 T HN 0.394 nan 8.240 nan 0.000 0.441 208 L N 3.410 124.573 121.223 -0.100 0.000 2.356 208 L HA 0.591 4.931 4.340 -0.000 0.000 0.277 208 L C -0.344 176.391 176.870 -0.225 0.000 0.996 208 L CA -0.802 53.934 54.840 -0.173 0.000 0.822 208 L CB 2.000 43.925 42.059 -0.223 0.000 1.256 208 L HN 0.374 nan 8.230 nan 0.000 0.413 209 V N 4.965 124.711 119.914 -0.280 0.000 2.333 209 V HA 0.380 4.500 4.120 -0.000 0.000 0.274 209 V C 0.006 175.845 176.094 -0.424 0.000 1.028 209 V CA -0.419 61.629 62.300 -0.420 0.000 0.851 209 V CB 1.066 32.494 31.823 -0.658 0.000 1.000 209 V HN 0.480 nan 8.190 nan 0.000 0.456 210 L N 8.357 129.320 121.223 -0.432 0.000 2.265 210 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 210 L C -2.242 174.514 176.870 -0.190 0.000 1.033 210 L CA -1.812 52.749 54.840 -0.463 0.000 0.814 210 L CB 1.800 43.322 42.059 -0.895 0.000 1.203 210 L HN 0.390 nan 8.230 nan 0.000 0.423 211 P HA -0.042 nan 4.420 nan 0.000 0.272 211 P C -0.922 176.605 177.300 0.379 0.000 1.240 211 P CA -0.292 62.899 63.100 0.151 0.000 0.791 211 P CB 0.425 32.251 31.700 0.210 0.000 0.978 212 Y N 1.499 121.877 120.300 0.130 0.000 2.569 212 Y HA 0.245 4.795 4.550 -0.000 0.000 0.332 212 Y C -0.533 175.450 175.900 0.139 0.000 1.120 212 Y CA 0.419 58.608 58.100 0.148 0.000 1.416 212 Y CB 0.055 38.514 38.460 -0.001 0.000 1.210 212 Y HN 0.010 nan 8.280 nan 0.000 0.528 213 V N 7.327 126.954 119.914 -0.478 0.000 2.588 213 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 213 V C -0.585 175.067 176.094 -0.737 0.000 1.042 213 V CA -0.793 61.210 62.300 -0.495 0.000 0.877 213 V CB 1.688 33.237 31.823 -0.456 0.000 0.996 213 V HN 0.900 nan 8.190 nan 0.000 0.425 214 N N 1.333 119.753 118.700 -0.466 0.000 3.533 214 N HA 0.130 4.870 4.740 -0.000 0.000 0.229 214 N C 0.334 175.772 175.510 -0.120 0.000 1.418 214 N CA 0.208 53.082 53.050 -0.293 0.000 0.880 214 N CB 1.741 40.038 38.487 -0.316 0.000 1.415 214 N HN 0.512 nan 8.380 nan 0.000 0.491 215 S N -0.378 115.292 115.700 -0.051 0.000 2.605 215 S HA 0.399 4.869 4.470 -0.000 0.000 0.217 215 S C 0.425 175.034 174.600 0.014 0.000 0.958 215 S CA -0.122 58.064 58.200 -0.024 0.000 0.919 215 S CB -0.292 62.892 63.200 -0.027 0.000 0.780 215 S HN 0.355 nan 8.310 nan 0.000 0.507 216 L N 0.079 121.332 121.223 0.050 0.000 2.371 216 L HA 0.463 4.803 4.340 -0.000 0.000 0.262 216 L C 0.852 177.812 176.870 0.150 0.000 1.006 216 L CA -0.671 54.219 54.840 0.084 0.000 0.818 216 L CB 2.033 44.147 42.059 0.092 0.000 1.354 216 L HN -0.019 nan 8.230 nan 0.000 0.415 217 S N 1.063 116.831 115.700 0.113 0.000 2.406 217 S HA 0.169 4.639 4.470 -0.000 0.000 0.228 217 S C 0.311 174.962 174.600 0.084 0.000 1.020 217 S CA 0.912 59.180 58.200 0.114 0.000 0.965 217 S CB 0.143 63.369 63.200 0.044 0.000 0.798 217 S HN 0.448 nan 8.310 nan 0.000 0.488 218 I N -0.078 120.522 120.570 0.050 0.000 2.918 218 I HA 0.390 4.560 4.170 -0.000 0.000 0.301 218 I C -2.125 174.001 176.117 0.016 0.000 1.312 218 I CA -0.570 60.700 61.300 -0.049 0.000 1.007 218 I CB 2.349 40.259 38.000 -0.149 0.000 1.281 218 I HN -0.061 nan 8.210 nan 0.000 0.440 219 D N 2.250 122.664 120.400 0.023 0.000 2.664 219 D HA 0.283 4.923 4.640 -0.000 0.000 0.292 219 D C -1.308 174.986 176.300 -0.010 0.000 1.214 219 D CA -0.153 53.873 54.000 0.044 0.000 0.932 219 D CB 2.460 43.390 40.800 0.217 0.000 1.420 219 D HN 0.312 nan 8.370 nan 0.000 0.471 220 S N 0.863 116.579 115.700 0.027 0.000 2.443 220 S HA 0.116 4.586 4.470 -0.000 0.000 0.284 220 S C 1.578 176.272 174.600 0.157 0.000 1.206 220 S CA -0.116 58.131 58.200 0.078 0.000 1.074 220 S CB -0.146 63.149 63.200 0.158 0.000 0.963 220 S HN 0.400 nan 8.310 nan 0.000 0.501 221 M N 4.411 124.088 119.600 0.127 0.000 2.319 221 M HA -0.047 4.433 4.480 -0.000 0.000 0.265 221 M C 1.746 178.133 176.300 0.145 0.000 1.068 221 M CA 0.992 56.375 55.300 0.138 0.000 1.118 221 M CB -0.137 32.537 32.600 0.123 0.000 1.395 221 M HN 0.600 nan 8.290 nan 0.000 0.435 222 V N 0.316 120.323 119.914 0.155 0.000 2.548 222 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 222 V C 2.031 178.332 176.094 0.344 0.000 1.055 222 V CA 1.580 64.017 62.300 0.228 0.000 1.065 222 V CB -0.471 31.493 31.823 0.234 0.000 0.681 222 V HN 0.434 nan 8.190 nan 0.000 0.462 223 K N -1.350 119.228 120.400 0.297 0.000 2.243 223 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 223 K C 0.827 177.628 176.600 0.334 0.000 1.051 223 K CA 0.428 56.909 56.287 0.323 0.000 0.970 223 K CB 0.136 32.779 32.500 0.237 0.000 0.755 223 K HN 0.540 nan 8.250 nan 0.000 0.465 224 H N 0.649 119.818 119.070 0.165 0.000 2.689 224 H HA 0.232 4.788 4.556 -0.000 0.000 0.346 224 H C -1.196 174.203 175.328 0.119 0.000 1.037 224 H CA -0.817 55.304 56.048 0.121 0.000 1.234 224 H CB 1.140 30.960 29.762 0.096 0.000 1.572 224 H HN -0.072 nan 8.280 nan 0.000 0.524 225 N N 3.767 122.482 118.700 0.026 0.000 2.426 225 N HA 0.042 4.782 4.740 -0.000 0.000 0.275 225 N C 0.363 175.689 175.510 -0.306 0.000 1.019 225 N CA -0.386 52.618 53.050 -0.077 0.000 0.941 225 N CB 1.358 39.876 38.487 0.051 0.000 1.123 225 N HN 0.696 nan 8.380 nan 0.000 0.486 226 N N 0.874 119.418 118.700 -0.260 0.000 2.290 226 N HA -0.019 4.721 4.740 -0.000 0.000 0.179 226 N C -0.206 175.090 175.510 -0.357 0.000 1.016 226 N CA 0.915 53.740 53.050 -0.375 0.000 0.871 226 N CB 0.319 38.642 38.487 -0.274 0.000 0.987 226 N HN 0.517 nan 8.380 nan 0.000 0.431 227 W N 0.189 121.438 121.300 -0.085 0.000 2.844 227 W HA 0.603 5.263 4.660 -0.000 0.000 0.340 227 W C 0.026 176.502 176.519 -0.071 0.000 1.093 227 W CA -0.868 56.430 57.345 -0.080 0.000 1.212 227 W CB 1.759 31.176 29.460 -0.071 0.000 1.422 227 W HN -0.168 nan 8.180 nan 0.000 0.515 228 G N 3.155 112.093 108.800 0.229 0.000 2.415 228 G HA2 0.674 4.634 3.960 -0.000 0.000 0.327 228 G HA3 0.674 4.634 3.960 -0.000 0.000 0.327 228 G C -1.394 173.628 174.900 0.203 0.000 1.182 228 G CA -0.664 44.533 45.100 0.163 0.000 0.924 228 G HN 0.312 nan 8.290 nan 0.000 0.470 229 I N 1.961 122.687 120.570 0.260 0.000 2.330 229 I HA 0.464 4.634 4.170 -0.000 0.000 0.289 229 I C 0.324 176.702 176.117 0.434 0.000 1.001 229 I CA -0.980 60.484 61.300 0.273 0.000 1.193 229 I CB 1.020 39.146 38.000 0.210 0.000 1.345 229 I HN 0.507 nan 8.210 nan 0.000 0.461 230 A N 8.250 131.306 122.820 0.393 0.000 2.303 230 A HA 0.814 5.134 4.320 -0.000 0.000 0.320 230 A C -0.457 177.406 177.584 0.465 0.000 1.192 230 A CA -0.477 51.862 52.037 0.502 0.000 0.821 230 A CB 0.817 20.063 19.000 0.410 0.000 1.188 230 A HN 0.637 nan 8.150 nan 0.000 0.492 231 I N 3.340 124.217 120.570 0.512 0.000 2.382 231 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 231 I C -1.194 175.132 176.117 0.348 0.000 1.002 231 I CA -0.370 61.161 61.300 0.384 0.000 1.135 231 I CB 1.474 39.718 38.000 0.407 0.000 1.288 231 I HN 0.468 nan 8.210 nan 0.000 0.448 232 L N 8.454 129.777 121.223 0.166 0.000 2.386 232 L HA 0.520 4.859 4.340 -0.000 0.000 0.271 232 L C -2.411 174.464 176.870 0.008 0.000 0.993 232 L CA -1.557 53.295 54.840 0.021 0.000 0.819 232 L CB 1.991 43.980 42.059 -0.116 0.000 1.294 232 L HN 0.305 nan 8.230 nan 0.000 0.414 233 P HA 0.146 nan 4.420 nan 0.000 0.267 233 P C 0.729 178.099 177.300 0.116 0.000 1.328 233 P CA 0.039 63.161 63.100 0.038 0.000 0.990 233 P CB 0.307 32.102 31.700 0.157 0.000 1.168 234 L N 1.690 122.993 121.223 0.133 0.000 2.093 234 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 234 L C 1.164 178.136 176.870 0.169 0.000 1.085 234 L CA 1.217 56.156 54.840 0.165 0.000 0.755 234 L CB -0.291 41.889 42.059 0.202 0.000 0.904 234 L HN 0.289 nan 8.230 nan 0.000 0.435 235 A N -0.331 122.615 122.820 0.209 0.000 2.359 235 A HA 0.637 4.957 4.320 -0.000 0.000 0.303 235 A C -2.549 175.220 177.584 0.308 0.000 1.066 235 A CA -1.383 50.781 52.037 0.211 0.000 0.730 235 A CB 0.908 20.015 19.000 0.179 0.000 1.211 235 A HN -0.181 nan 8.150 nan 0.000 0.439 236 P HA 0.229 nan 4.420 nan 0.000 0.271 236 P C -0.106 177.311 177.300 0.196 0.000 1.218 236 P CA -0.324 62.954 63.100 0.298 0.000 0.780 236 P CB 0.479 32.290 31.700 0.185 0.000 0.901 237 L N 3.427 124.682 121.223 0.053 0.000 2.490 237 L HA 0.169 4.509 4.340 -0.000 0.000 0.274 237 L C 0.089 176.889 176.870 -0.117 0.000 1.201 237 L CA 1.126 55.758 54.840 -0.348 0.000 0.869 237 L CB -0.712 40.801 42.059 -0.909 0.000 1.123 237 L HN 0.364 nan 8.230 nan 0.000 0.484 238 N N 4.105 122.767 118.700 -0.063 0.000 2.371 238 N HA 0.408 5.148 4.740 -0.000 0.000 0.280 238 N C -2.014 173.537 175.510 0.068 0.000 1.084 238 N CA -0.365 52.690 53.050 0.008 0.000 0.892 238 N CB 1.984 40.483 38.487 0.020 0.000 1.653 238 N HN 0.434 nan 8.380 nan 0.000 0.480 239 F N 2.102 121.953 119.950 -0.166 0.000 2.588 239 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 239 F C 0.828 176.514 175.800 -0.191 0.000 1.134 239 F CA 0.305 58.124 58.000 -0.303 0.000 0.961 239 F CB 0.972 39.634 39.000 -0.564 0.000 1.239 239 F HN 0.740 nan 8.300 nan 0.000 0.448 240 A N 3.467 125.718 122.820 -0.949 0.000 4.529 240 A HA -0.378 3.942 4.320 -0.000 0.000 0.369 240 A C 1.422 178.724 177.584 -0.471 0.000 1.648 240 A CA 2.761 54.279 52.037 -0.865 0.000 0.786 240 A CB -1.964 16.130 19.000 -1.510 0.000 1.518 240 A HN 1.475 nan 8.150 nan 0.000 0.515 241 S N -0.771 114.648 115.700 -0.469 0.000 2.760 241 S HA 0.190 4.660 4.470 -0.000 0.000 0.263 241 S C -0.664 173.833 174.600 -0.171 0.000 1.007 241 S CA 0.314 58.371 58.200 -0.239 0.000 1.358 241 S CB 0.066 63.159 63.200 -0.180 0.000 1.228 241 S HN 0.656 nan 8.310 nan 0.000 0.684 242 E N 2.080 122.164 120.200 -0.194 0.000 2.417 242 E HA 0.108 4.458 4.350 -0.000 0.000 0.261 242 E C 1.063 177.646 176.600 -0.027 0.000 1.000 242 E CA 0.183 56.544 56.400 -0.065 0.000 0.919 242 E CB 0.788 30.510 29.700 0.037 0.000 0.955 242 E HN 0.409 nan 8.360 nan 0.000 0.455 243 S N 1.626 117.318 115.700 -0.014 0.000 2.406 243 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 243 S C 1.043 175.653 174.600 0.017 0.000 1.020 243 S CA 0.261 58.460 58.200 -0.002 0.000 0.965 243 S CB 0.217 63.416 63.200 -0.000 0.000 0.798 243 S HN 0.229 nan 8.310 nan 0.000 0.488 244 S N 3.423 119.140 115.700 0.029 0.000 2.497 244 S HA 0.401 4.871 4.470 -0.000 0.000 0.193 244 S C -2.508 172.127 174.600 0.058 0.000 1.360 244 S CA -1.146 57.079 58.200 0.041 0.000 1.204 244 S CB 0.358 63.582 63.200 0.040 0.000 1.171 244 S HN 0.433 nan 8.310 nan 0.000 0.502 245 P HA 0.331 nan 4.420 nan 0.000 0.272 245 P C -0.257 177.061 177.300 0.030 0.000 1.230 245 P CA -0.134 63.015 63.100 0.082 0.000 0.788 245 P CB 0.565 32.328 31.700 0.104 0.000 0.949 246 E N 1.802 122.016 120.200 0.023 0.000 2.321 246 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 246 E C -1.536 175.057 176.600 -0.012 0.000 0.902 246 E CA -0.700 55.709 56.400 0.015 0.000 0.758 246 E CB 1.684 31.414 29.700 0.051 0.000 1.213 246 E HN 0.488 nan 8.360 nan 0.000 0.426 247 I N -0.070 120.502 120.570 0.002 0.000 2.802 247 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 247 I C -2.760 173.418 176.117 0.101 0.000 1.176 247 I CA -2.692 58.609 61.300 0.003 0.000 1.025 247 I CB 2.538 40.493 38.000 -0.075 0.000 1.243 247 I HN 0.126 nan 8.210 nan 0.000 0.424 248 P HA 0.425 nan 4.420 nan 0.000 0.275 248 P C -0.889 176.410 177.300 -0.001 0.000 1.228 248 P CA 0.003 63.117 63.100 0.024 0.000 0.786 248 P CB 0.932 32.624 31.700 -0.013 0.000 0.927 249 I N 1.358 121.878 120.570 -0.083 0.000 2.447 249 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 249 I C -0.081 175.920 176.117 -0.194 0.000 1.023 249 I CA -0.350 60.846 61.300 -0.174 0.000 1.083 249 I CB 1.985 39.778 38.000 -0.345 0.000 1.245 249 I HN 0.102 nan 8.210 nan 0.000 0.434 250 T N 6.751 121.195 114.554 -0.183 0.000 2.797 250 T HA 0.513 4.863 4.350 -0.000 0.000 0.279 250 T C -0.473 174.078 174.700 -0.248 0.000 0.991 250 T CA -0.443 61.545 62.100 -0.186 0.000 0.979 250 T CB 1.645 70.435 68.868 -0.130 0.000 0.943 250 T HN 0.184 nan 8.240 nan 0.000 0.444 251 L N 3.564 124.605 121.223 -0.304 0.000 2.257 251 L HA 0.464 4.804 4.340 -0.000 0.000 0.290 251 L C 0.085 176.810 176.870 -0.241 0.000 1.044 251 L CA 0.134 54.751 54.840 -0.372 0.000 0.810 251 L CB 1.148 42.809 42.059 -0.663 0.000 1.193 251 L HN 0.664 nan 8.230 nan 0.000 0.425 252 T N 5.809 120.269 114.554 -0.157 0.000 2.792 252 T HA 0.661 5.011 4.350 -0.000 0.000 0.280 252 T C -0.337 174.396 174.700 0.055 0.000 0.990 252 T CA -0.269 61.805 62.100 -0.044 0.000 0.960 252 T CB 0.834 69.656 68.868 -0.076 0.000 0.939 252 T HN 0.266 nan 8.240 nan 0.000 0.439 253 I N 2.074 122.717 120.570 0.122 0.000 2.545 253 I HA 0.708 4.878 4.170 -0.000 0.000 0.292 253 I C -0.324 175.898 176.117 0.174 0.000 1.040 253 I CA -1.332 60.044 61.300 0.126 0.000 1.068 253 I CB 2.031 40.001 38.000 -0.050 0.000 1.251 253 I HN 0.642 nan 8.210 nan 0.000 0.424 254 A N 7.327 130.172 122.820 0.041 0.000 2.311 254 A HA 0.776 5.096 4.320 -0.000 0.000 0.306 254 A C -2.676 174.805 177.584 -0.172 0.000 1.189 254 A CA -1.683 50.207 52.037 -0.246 0.000 0.791 254 A CB 0.663 19.122 19.000 -0.903 0.000 1.172 254 A HN 0.336 nan 8.150 nan 0.000 0.481 255 P HA 0.213 nan 4.420 nan 0.000 0.266 255 P C -0.539 176.589 177.300 -0.287 0.000 1.195 255 P CA 0.524 63.445 63.100 -0.298 0.000 0.768 255 P CB 0.427 31.927 31.700 -0.333 0.000 0.838 256 M N 1.908 121.283 119.600 -0.375 0.000 2.393 256 M HA 0.235 4.715 4.480 -0.000 0.000 0.299 256 M C -0.235 175.843 176.300 -0.369 0.000 1.103 256 M CA -0.522 54.589 55.300 -0.316 0.000 0.910 256 M CB 1.679 34.081 32.600 -0.329 0.000 1.659 256 M HN 0.368 nan 8.290 nan 0.000 0.445 257 C N 1.747 120.812 119.300 -0.390 0.000 3.886 257 C HA -0.151 4.309 4.460 -0.000 0.000 0.295 257 C C 0.811 175.334 174.990 -0.779 0.000 1.411 257 C CA -0.159 58.339 59.018 -0.865 0.000 2.059 257 C CB -3.672 23.474 27.740 -0.991 0.000 1.329 257 C HN 0.972 nan 8.230 nan 0.000 0.670 258 C N 0.644 119.727 119.300 -0.361 0.000 2.452 258 C HA 0.799 5.259 4.460 -0.000 0.000 0.379 258 C C 0.131 174.954 174.990 -0.278 0.000 1.275 258 C CA -0.289 58.534 59.018 -0.324 0.000 2.056 258 C CB 0.722 28.395 27.740 -0.112 0.000 2.506 258 C HN 0.825 nan 8.230 nan 0.000 0.560 259 E N 2.348 122.200 120.200 -0.580 0.000 2.356 259 E HA 0.742 5.092 4.350 -0.000 0.000 0.275 259 E C -1.864 174.219 176.600 -0.862 0.000 0.904 259 E CA -0.626 55.499 56.400 -0.459 0.000 0.757 259 E CB 1.591 31.246 29.700 -0.075 0.000 1.232 259 E HN 0.636 nan 8.360 nan 0.000 0.442 260 F N 1.068 120.874 119.950 -0.241 0.000 2.551 260 F HA 0.502 5.029 4.527 -0.000 0.000 0.316 260 F C -0.182 175.412 175.800 -0.344 0.000 1.089 260 F CA -0.744 57.013 58.000 -0.407 0.000 0.915 260 F CB 2.305 40.798 39.000 -0.845 0.000 1.186 260 F HN 0.469 nan 8.300 nan 0.000 0.456 261 N N -0.542 118.156 118.700 -0.003 0.000 2.312 261 N HA 0.636 5.376 4.740 -0.000 0.000 0.296 261 N C -0.421 175.254 175.510 0.275 0.000 1.193 261 N CA -0.374 52.740 53.050 0.108 0.000 0.773 261 N CB 2.083 40.589 38.487 0.032 0.000 1.435 261 N HN 0.948 nan 8.380 nan 0.000 0.484 262 G N 0.802 109.781 108.800 0.299 0.000 2.417 262 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.291 262 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.291 262 G C -0.736 174.348 174.900 0.306 0.000 1.094 262 G CA -0.421 44.877 45.100 0.329 0.000 1.146 262 G HN 0.415 nan 8.290 nan 0.000 0.519 263 L N 0.535 121.894 121.223 0.226 0.000 2.416 263 L HA 0.826 5.166 4.340 -0.000 0.000 0.272 263 L C 0.762 177.651 176.870 0.032 0.000 1.161 263 L CA 0.264 55.110 54.840 0.011 0.000 0.845 263 L CB 0.390 42.422 42.059 -0.045 0.000 1.119 263 L HN 0.756 nan 8.230 nan 0.000 0.464 264 R N 2.178 122.697 120.500 0.032 0.000 3.619 264 R HA 0.487 4.827 4.340 -0.000 0.000 0.259 264 R C -0.795 175.582 176.300 0.127 0.000 1.069 264 R CA -0.854 55.282 56.100 0.060 0.000 0.900 264 R CB -0.060 30.267 30.300 0.045 0.000 1.600 264 R HN 0.592 nan 8.270 nan 0.000 0.410 265 N N 1.050 119.796 118.700 0.077 0.000 2.399 265 N HA 0.077 4.817 4.740 -0.000 0.000 0.250 265 N C -0.273 175.172 175.510 -0.108 0.000 1.272 265 N CA -0.421 52.663 53.050 0.057 0.000 0.928 265 N CB 0.901 39.392 38.487 0.007 0.000 1.158 265 N HN 0.495 nan 8.380 nan 0.000 0.463 266 I N 0.134 120.469 120.570 -0.391 0.000 2.588 266 I HA -0.032 4.138 4.170 -0.000 0.000 0.283 266 I C 0.053 175.996 176.117 -0.290 0.000 1.119 266 I CA 0.080 60.990 61.300 -0.650 0.000 1.419 266 I CB 0.443 37.865 38.000 -0.964 0.000 1.394 266 I HN 0.450 nan 8.210 nan 0.000 0.562 267 T N 8.745 123.192 114.554 -0.178 0.000 2.799 267 T HA 0.289 4.639 4.350 -0.000 0.000 0.296 267 T C -0.000 174.560 174.700 -0.233 0.000 0.947 267 T CA -0.026 62.026 62.100 -0.080 0.000 1.141 267 T CB -0.094 68.861 68.868 0.144 0.000 0.891 267 T HN 0.336 nan 8.240 nan 0.000 0.533 268 L N 6.865 127.968 121.223 -0.201 0.000 2.371 268 L HA 0.336 4.676 4.340 -0.000 0.000 0.262 268 L C -1.838 174.929 176.870 -0.172 0.000 1.054 268 L CA -1.908 52.787 54.840 -0.240 0.000 0.924 268 L CB 0.348 42.299 42.059 -0.179 0.000 1.295 268 L HN 0.409 nan 8.230 nan 0.000 0.441 269 P HA 0.096 nan 4.420 nan 0.000 0.275 269 P C -0.410 176.859 177.300 -0.051 0.000 1.227 269 P CA -0.526 62.530 63.100 -0.072 0.000 0.781 269 P CB 0.740 32.475 31.700 0.059 0.000 0.906 270 R N 3.520 123.991 120.500 -0.049 0.000 2.351 270 R HA 0.132 4.472 4.340 -0.000 0.000 0.321 270 R C 0.180 176.518 176.300 0.063 0.000 1.182 270 R CA -0.047 56.044 56.100 -0.013 0.000 1.011 270 R CB -0.564 29.720 30.300 -0.028 0.000 1.048 270 R HN 0.560 nan 8.270 nan 0.000 0.490 271 L N 2.676 123.943 121.223 0.072 0.000 2.592 271 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 271 L C 0.406 177.319 176.870 0.072 0.000 1.127 271 L CA 0.307 55.219 54.840 0.120 0.000 0.884 271 L CB 0.135 42.260 42.059 0.110 0.000 1.065 271 L HN 0.570 nan 8.230 nan 0.000 0.457 272 Q N 0.000 119.824 119.800 0.041 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 272 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481