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 3k25_1_B DATA FIRST_RESID 2 DATA SEQUENCE YNISFTPDRP LTYHLEDDQS LARLSLVPGR GGLVTEWTVQ GQPILYFDRE DATA SEQUENCE RFQDPSLSVR GGIPILFPIC GNLPQDQFNH AGKSYRLKQH GFARDLPWEV DATA SEQUENCE IGQQTQDNAR LDLRLSHNDA TLEAFPFAFE LVFSYQLQGH SLRIEQRIAN DATA SEQUENCE LGDQRXPFSL GFHPYFFCRE KLGITLAIPA NDYLDQKTGD CHGYDGQLNL DATA SEQUENCE TSPELDLAFT QISQPRAHFI DPDRNLKIEV SFSELYQTLV LWTVAGKDYL DATA SEQUENCE CLEPWSGPRN ALNSGEQLAW VEPYSSRSAW VNFQVSTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.906 175.900 0.011 0.000 1.272 2 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 2 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 3 N N 3.897 122.697 118.700 0.166 0.000 2.238 3 N HA 0.695 5.435 4.740 -0.000 0.000 0.302 3 N C -1.436 174.128 175.510 0.091 0.000 1.072 3 N CA -0.615 52.494 53.050 0.098 0.000 0.792 3 N CB 2.919 41.440 38.487 0.056 0.000 1.425 3 N HN 0.569 nan 8.380 nan 0.000 0.478 4 I N 1.090 121.708 120.570 0.080 0.000 2.512 4 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 4 I C -0.280 175.893 176.117 0.094 0.000 1.069 4 I CA -0.399 60.951 61.300 0.083 0.000 1.056 4 I CB 1.814 39.862 38.000 0.080 0.000 1.229 4 I HN 0.588 nan 8.210 nan 0.000 0.429 5 S N 5.567 121.329 115.700 0.103 0.000 2.705 5 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 5 S C -0.971 173.736 174.600 0.178 0.000 1.174 5 S CA -0.691 57.566 58.200 0.095 0.000 0.823 5 S CB 2.718 65.915 63.200 -0.005 0.000 1.162 5 S HN 0.594 nan 8.310 nan 0.000 0.487 6 F N -1.364 118.588 119.950 0.004 0.000 2.741 6 F HA 0.796 5.323 4.527 -0.000 0.000 0.311 6 F C -1.085 174.713 175.800 -0.003 0.000 1.149 6 F CA -0.454 57.546 58.000 -0.000 0.000 0.930 6 F CB 1.196 40.196 39.000 -0.001 0.000 1.312 6 F HN 0.862 nan 8.300 nan 0.000 0.450 7 T N 1.081 115.669 114.554 0.057 0.000 2.807 7 T HA 0.741 5.091 4.350 -0.000 0.000 0.279 7 T C -2.679 172.169 174.700 0.247 0.000 0.993 7 T CA -1.692 60.386 62.100 -0.038 0.000 0.970 7 T CB 1.627 70.487 68.868 -0.013 0.000 0.950 7 T HN 0.722 nan 8.240 nan 0.000 0.441 8 P HA 0.253 nan 4.420 nan 0.000 0.274 8 P C -0.486 176.873 177.300 0.099 0.000 1.256 8 P CA -0.472 62.791 63.100 0.272 0.000 0.795 8 P CB 0.583 32.424 31.700 0.235 0.000 1.038 9 D N 0.888 121.315 120.400 0.045 0.000 2.525 9 D HA -0.041 4.598 4.640 -0.000 0.000 0.235 9 D C 0.434 176.701 176.300 -0.055 0.000 1.137 9 D CA 0.946 54.937 54.000 -0.015 0.000 0.868 9 D CB 0.618 41.390 40.800 -0.047 0.000 1.180 9 D HN 0.273 nan 8.370 nan 0.000 0.465 10 R N 3.273 123.744 120.500 -0.049 0.000 2.407 10 R HA 0.247 4.587 4.340 -0.000 0.000 0.298 10 R C -2.186 174.076 176.300 -0.062 0.000 1.166 10 R CA -1.360 54.704 56.100 -0.059 0.000 1.006 10 R CB 1.117 31.403 30.300 -0.022 0.000 1.145 10 R HN 0.310 nan 8.270 nan 0.000 0.538 11 P HA -0.019 nan 4.420 nan 0.000 0.269 11 P C -0.118 177.165 177.300 -0.028 0.000 1.215 11 P CA -0.414 62.650 63.100 -0.061 0.000 0.780 11 P CB 0.981 32.630 31.700 -0.086 0.000 0.898 12 L N 1.584 122.800 121.223 -0.012 0.000 2.525 12 L HA 0.099 4.439 4.340 -0.000 0.000 0.278 12 L C -0.255 176.594 176.870 -0.036 0.000 1.218 12 L CA 0.684 55.505 54.840 -0.031 0.000 0.878 12 L CB 0.162 42.220 42.059 -0.001 0.000 1.127 12 L HN 0.481 nan 8.230 nan 0.000 0.492 13 T N 3.851 118.331 114.554 -0.124 0.000 2.881 13 T HA 0.383 4.733 4.350 -0.000 0.000 0.291 13 T C -1.021 173.404 174.700 -0.458 0.000 0.990 13 T CA -0.289 61.689 62.100 -0.203 0.000 0.976 13 T CB 0.751 69.510 68.868 -0.181 0.000 0.970 13 T HN 0.278 nan 8.240 nan 0.000 0.438 14 Y N 2.118 122.164 120.300 -0.424 0.000 2.320 14 Y HA 0.355 4.906 4.550 0.000 0.000 0.324 14 Y C 1.085 176.624 175.900 -0.601 0.000 1.190 14 Y CA -0.546 57.315 58.100 -0.399 0.000 1.215 14 Y CB 0.901 39.230 38.460 -0.218 0.000 1.221 14 Y HN 0.583 nan 8.280 nan 0.000 0.486 15 H N 4.323 123.439 119.070 0.077 0.000 2.645 15 H HA 0.222 4.778 4.556 -0.000 0.000 0.257 15 H C -1.136 174.221 175.328 0.049 0.000 1.269 15 H CA -0.737 55.332 56.048 0.035 0.000 1.409 15 H CB 0.470 30.234 29.762 0.003 0.000 1.434 15 H HN 0.373 nan 8.280 nan 0.000 0.505 16 L N 2.260 123.538 121.223 0.092 0.000 2.416 16 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 16 L C 0.707 177.625 176.870 0.080 0.000 1.161 16 L CA 0.687 55.568 54.840 0.068 0.000 0.845 16 L CB 0.401 42.465 42.059 0.008 0.000 1.119 16 L HN 0.616 nan 8.230 nan 0.000 0.464 17 E N 1.988 122.234 120.200 0.077 0.000 2.390 17 E HA 0.291 4.641 4.350 -0.000 0.000 0.277 17 E C -1.850 174.793 176.600 0.072 0.000 0.939 17 E CA -0.631 55.818 56.400 0.082 0.000 0.769 17 E CB 1.937 31.686 29.700 0.081 0.000 1.251 17 E HN 0.535 nan 8.360 nan 0.000 0.450 18 D N 3.360 123.811 120.400 0.084 0.000 2.389 18 D HA 0.078 4.718 4.640 -0.000 0.000 0.256 18 D C -0.196 176.152 176.300 0.079 0.000 1.239 18 D CA -0.355 53.691 54.000 0.077 0.000 0.925 18 D CB 1.031 41.887 40.800 0.093 0.000 1.145 18 D HN 0.583 nan 8.370 nan 0.000 0.542 19 D N 2.298 122.733 120.400 0.059 0.000 2.312 19 D HA -0.177 4.463 4.640 -0.000 0.000 0.211 19 D C 1.443 177.774 176.300 0.050 0.000 0.964 19 D CA 0.598 54.630 54.000 0.053 0.000 0.877 19 D CB 0.135 40.957 40.800 0.037 0.000 0.924 19 D HN 0.257 nan 8.370 nan 0.000 0.515 20 Q N 0.515 120.344 119.800 0.047 0.000 2.226 20 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 20 Q C 1.470 177.498 176.000 0.047 0.000 0.975 20 Q CA 1.724 57.549 55.803 0.037 0.000 0.866 20 Q CB -0.111 28.644 28.738 0.028 0.000 0.915 20 Q HN 0.385 nan 8.270 nan 0.000 0.440 21 S N -2.287 113.461 115.700 0.080 0.000 2.701 21 S HA 0.223 4.692 4.470 -0.000 0.000 0.242 21 S C -0.053 174.649 174.600 0.170 0.000 1.025 21 S CA -0.221 58.055 58.200 0.127 0.000 1.016 21 S CB 0.335 63.632 63.200 0.162 0.000 0.977 21 S HN 0.210 nan 8.310 nan 0.000 0.546 22 L N 0.685 121.977 121.223 0.116 0.000 3.601 22 L HA -0.141 4.199 4.340 -0.000 0.000 0.469 22 L C 0.246 177.184 176.870 0.112 0.000 1.294 22 L CA 1.035 55.932 54.840 0.095 0.000 0.829 22 L CB -2.514 39.589 42.059 0.073 0.000 1.628 22 L HN 0.633 nan 8.230 nan 0.000 0.868 23 A N 0.774 123.685 122.820 0.152 0.000 2.311 23 A HA 0.866 5.186 4.320 -0.000 0.000 0.306 23 A C 0.316 178.026 177.584 0.211 0.000 1.189 23 A CA -0.785 51.382 52.037 0.217 0.000 0.791 23 A CB 0.997 20.192 19.000 0.325 0.000 1.172 23 A HN 0.210 nan 8.150 nan 0.000 0.481 24 R N 2.350 122.982 120.500 0.221 0.000 2.604 24 R HA 0.690 5.030 4.340 -0.000 0.000 0.287 24 R C -1.273 175.176 176.300 0.248 0.000 0.970 24 R CA -0.775 55.435 56.100 0.184 0.000 0.946 24 R CB 1.808 32.182 30.300 0.123 0.000 1.127 24 R HN 0.544 nan 8.270 nan 0.000 0.473 25 L N 0.777 122.086 121.223 0.144 0.000 2.464 25 L HA 0.403 4.743 4.340 -0.000 0.000 0.266 25 L C -1.179 175.702 176.870 0.018 0.000 0.965 25 L CA -0.249 54.627 54.840 0.059 0.000 0.833 25 L CB 2.518 44.524 42.059 -0.088 0.000 1.296 25 L HN 0.578 nan 8.230 nan 0.000 0.405 26 S N 5.296 120.973 115.700 -0.039 0.000 2.456 26 S HA 0.685 5.155 4.470 -0.000 0.000 0.316 26 S C -0.757 173.719 174.600 -0.206 0.000 1.089 26 S CA -0.405 57.724 58.200 -0.119 0.000 1.101 26 S CB 1.626 64.768 63.200 -0.096 0.000 0.995 26 S HN 0.467 nan 8.310 nan 0.000 0.468 27 L N 4.912 126.001 121.223 -0.225 0.000 2.376 27 L HA 0.701 5.041 4.340 -0.000 0.000 0.275 27 L C -0.925 175.834 176.870 -0.185 0.000 0.987 27 L CA -0.578 54.096 54.840 -0.277 0.000 0.828 27 L CB 1.639 43.467 42.059 -0.386 0.000 1.249 27 L HN 0.443 nan 8.230 nan 0.000 0.409 28 V N 8.725 128.537 119.914 -0.170 0.000 2.284 28 V HA 0.671 4.791 4.120 -0.000 0.000 0.274 28 V C -2.309 173.746 176.094 -0.065 0.000 1.023 28 V CA -1.624 60.645 62.300 -0.051 0.000 0.808 28 V CB 1.235 33.090 31.823 0.053 0.000 1.035 28 V HN 0.800 nan 8.190 nan 0.000 0.445 29 P HA 0.336 nan 4.420 nan 0.000 0.289 29 P C 0.968 178.317 177.300 0.082 0.000 1.299 29 P CA 1.108 64.186 63.100 -0.036 0.000 0.766 29 P CB 0.998 32.693 31.700 -0.009 0.000 1.226 30 G N -0.136 108.773 108.800 0.180 0.000 2.238 30 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.270 30 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.270 30 G C 0.880 175.878 174.900 0.164 0.000 0.977 30 G CA 0.882 46.088 45.100 0.177 0.000 0.639 30 G HN 0.662 nan 8.290 nan 0.000 0.544 31 R N -0.255 120.334 120.500 0.149 0.000 2.698 31 R HA 0.502 4.842 4.340 -0.000 0.000 0.422 31 R C 1.164 177.560 176.300 0.159 0.000 1.073 31 R CA 0.643 56.845 56.100 0.169 0.000 1.054 31 R CB -0.199 30.218 30.300 0.195 0.000 1.373 31 R HN 1.456 nan 8.270 nan 0.000 0.593 32 G N -0.710 108.191 108.800 0.167 0.000 2.131 32 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.201 32 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.201 32 G C 0.651 175.294 174.900 -0.428 0.000 1.000 32 G CA -0.011 45.141 45.100 0.088 0.000 0.680 32 G HN 0.886 nan 8.290 nan 0.000 0.514 33 G N -1.007 107.355 108.800 -0.730 0.000 2.422 33 G HA2 0.024 3.984 3.960 -0.000 0.000 0.301 33 G HA3 0.024 3.984 3.960 -0.000 0.000 0.301 33 G C 0.448 174.970 174.900 -0.629 0.000 0.981 33 G CA 1.021 45.489 45.100 -1.053 0.000 0.994 33 G HN 1.984 nan 8.290 nan 0.000 0.514 34 L N 0.098 121.106 121.223 -0.357 0.000 2.292 34 L HA 0.666 5.006 4.340 -0.000 0.000 0.284 34 L C 0.328 177.037 176.870 -0.268 0.000 1.065 34 L CA -0.728 53.978 54.840 -0.223 0.000 0.806 34 L CB 1.822 43.813 42.059 -0.113 0.000 1.175 34 L HN -0.014 nan 8.230 nan 0.000 0.431 35 V N 6.268 126.053 119.914 -0.216 0.000 2.389 35 V HA 0.102 4.222 4.120 -0.000 0.000 0.264 35 V C 1.265 177.192 176.094 -0.278 0.000 1.049 35 V CA 0.318 62.474 62.300 -0.240 0.000 0.932 35 V CB 0.454 32.192 31.823 -0.142 0.000 1.011 35 V HN 1.085 nan 8.190 nan 0.000 0.475 36 T N 4.668 118.977 114.554 -0.408 0.000 2.770 36 T HA 0.057 4.407 4.350 -0.000 0.000 0.258 36 T C 0.619 174.906 174.700 -0.687 0.000 1.039 36 T CA 1.258 62.878 62.100 -0.800 0.000 1.143 36 T CB 0.202 68.510 68.868 -0.932 0.000 0.866 36 T HN 0.779 nan 8.240 nan 0.000 0.428 37 E N -1.779 118.212 120.200 -0.348 0.000 2.456 37 E HA 0.510 4.860 4.350 -0.000 0.000 0.276 37 E C -1.930 174.735 176.600 0.107 0.000 0.981 37 E CA -0.920 55.407 56.400 -0.121 0.000 0.814 37 E CB 2.196 31.817 29.700 -0.130 0.000 1.382 37 E HN 0.198 nan 8.360 nan 0.000 0.459 38 W N 1.469 122.724 121.300 -0.075 0.000 4.020 38 W HA 0.382 5.042 4.660 -0.000 0.000 0.293 38 W C -1.831 174.682 176.519 -0.010 0.000 1.236 38 W CA -0.421 56.905 57.345 -0.032 0.000 1.265 38 W CB 0.721 30.168 29.460 -0.022 0.000 1.248 38 W HN 0.516 nan 8.180 nan 0.000 0.501 39 T N 1.940 116.561 114.554 0.111 0.000 2.907 39 T HA 0.817 5.167 4.350 -0.000 0.000 0.292 39 T C -1.729 172.900 174.700 -0.118 0.000 1.043 39 T CA -0.833 61.199 62.100 -0.113 0.000 1.003 39 T CB 1.838 70.681 68.868 -0.042 0.000 1.084 39 T HN 0.482 nan 8.240 nan 0.000 0.483 40 V N 3.166 122.954 119.914 -0.210 0.000 2.419 40 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 40 V C 0.003 176.017 176.094 -0.135 0.000 1.017 40 V CA -0.656 61.529 62.300 -0.190 0.000 0.844 40 V CB 0.665 32.246 31.823 -0.403 0.000 1.011 40 V HN 1.122 nan 8.190 nan 0.000 0.429 41 Q N 3.119 122.890 119.800 -0.048 0.000 2.478 41 Q HA -0.235 4.105 4.340 -0.000 0.000 0.286 41 Q C 1.271 177.248 176.000 -0.039 0.000 1.299 41 Q CA 0.776 56.564 55.803 -0.024 0.000 0.826 41 Q CB -1.406 27.317 28.738 -0.025 0.000 1.199 41 Q HN 1.648 nan 8.270 nan 0.000 0.451 42 G N -0.774 108.003 108.800 -0.039 0.000 2.196 42 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.268 42 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.268 42 G C -0.032 174.820 174.900 -0.079 0.000 0.975 42 G CA 0.637 45.708 45.100 -0.048 0.000 0.648 42 G HN 0.314 nan 8.290 nan 0.000 0.538 43 Q N 0.865 120.605 119.800 -0.100 0.000 2.331 43 Q HA 0.358 4.698 4.340 -0.000 0.000 0.257 43 Q C -2.353 173.547 176.000 -0.166 0.000 0.957 43 Q CA -2.000 53.729 55.803 -0.122 0.000 0.923 43 Q CB 1.958 30.638 28.738 -0.097 0.000 1.212 43 Q HN 0.351 nan 8.270 nan 0.000 0.443 44 P HA 0.019 nan 4.420 nan 0.000 0.271 44 P C 0.348 177.587 177.300 -0.101 0.000 1.233 44 P CA 0.018 62.991 63.100 -0.212 0.000 0.764 44 P CB 0.615 32.099 31.700 -0.360 0.000 0.825 45 I N 3.602 124.088 120.570 -0.141 0.000 3.783 45 I HA 0.239 4.408 4.170 -0.000 0.000 0.310 45 I C -0.288 175.932 176.117 0.172 0.000 1.274 45 I CA 0.421 61.663 61.300 -0.097 0.000 1.294 45 I CB 0.205 37.816 38.000 -0.648 0.000 1.051 45 I HN 0.099 nan 8.210 nan 0.000 0.435 46 L N 1.011 122.334 121.223 0.167 0.000 2.381 46 L HA 0.413 4.753 4.340 -0.000 0.000 0.274 46 L C -1.106 175.933 176.870 0.282 0.000 0.988 46 L CA -0.820 54.168 54.840 0.245 0.000 0.824 46 L CB 1.398 43.578 42.059 0.202 0.000 1.263 46 L HN 0.196 nan 8.230 nan 0.000 0.410 47 Y N 5.162 125.617 120.300 0.259 0.000 2.346 47 Y HA 0.516 5.066 4.550 0.000 0.000 0.330 47 Y C -1.444 174.546 175.900 0.151 0.000 1.178 47 Y CA -0.201 58.051 58.100 0.255 0.000 1.331 47 Y CB 0.776 39.439 38.460 0.338 0.000 1.253 47 Y HN 0.525 nan 8.280 nan 0.000 0.529 48 F N 5.561 125.008 119.950 -0.839 0.000 2.608 48 F HA 0.263 4.790 4.527 -0.000 0.000 0.309 48 F C -1.444 173.820 175.800 -0.894 0.000 1.103 48 F CA -1.260 56.273 58.000 -0.778 0.000 0.954 48 F CB 1.425 40.178 39.000 -0.411 0.000 1.267 48 F HN 0.578 nan 8.300 nan 0.000 0.444 49 D N 5.198 124.733 120.400 -1.442 0.000 2.467 49 D HA 0.271 4.911 4.640 -0.000 0.000 0.220 49 D C 0.824 176.612 176.300 -0.854 0.000 1.103 49 D CA -0.090 53.378 54.000 -0.887 0.000 0.886 49 D CB 0.843 41.320 40.800 -0.539 0.000 1.025 49 D HN 0.697 nan 8.370 nan 0.000 0.514 50 R N 1.948 122.195 120.500 -0.423 0.000 2.075 50 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 50 R C 1.469 177.774 176.300 0.009 0.000 1.126 50 R CA 1.146 57.208 56.100 -0.064 0.000 0.963 50 R CB 0.225 30.576 30.300 0.085 0.000 0.858 50 R HN 0.311 nan 8.270 nan 0.000 0.435 51 E N 0.385 120.562 120.200 -0.039 0.000 2.085 51 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 51 E C 1.873 178.484 176.600 0.019 0.000 0.994 51 E CA 1.212 57.614 56.400 0.003 0.000 0.801 51 E CB -0.139 29.557 29.700 -0.006 0.000 0.743 51 E HN 0.194 nan 8.360 nan 0.000 0.453 52 R N -0.531 119.953 120.500 -0.027 0.000 2.148 52 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 52 R C 1.933 178.293 176.300 0.100 0.000 1.088 52 R CA 0.653 56.756 56.100 0.006 0.000 0.985 52 R CB -0.304 29.964 30.300 -0.052 0.000 0.880 52 R HN 0.273 nan 8.270 nan 0.000 0.451 53 F N 1.225 121.098 119.950 -0.129 0.000 2.502 53 F HA -0.151 4.376 4.527 0.000 0.000 0.298 53 F C 1.949 177.765 175.800 0.028 0.000 1.111 53 F CA 0.160 58.138 58.000 -0.037 0.000 1.445 53 F CB 0.306 39.326 39.000 0.034 0.000 1.081 53 F HN 0.118 nan 8.300 nan 0.000 0.558 54 Q N 0.039 119.899 119.800 0.099 0.000 2.112 54 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 54 Q C 0.452 176.450 176.000 -0.003 0.000 0.987 54 Q CA 1.221 57.043 55.803 0.033 0.000 0.858 54 Q CB -0.727 28.058 28.738 0.079 0.000 0.905 54 Q HN 0.339 nan 8.270 nan 0.000 0.420 55 D N 0.664 121.080 120.400 0.026 0.000 2.295 55 D HA 0.061 4.701 4.640 -0.000 0.000 0.248 55 D C -1.690 174.614 176.300 0.007 0.000 1.154 55 D CA -1.954 52.055 54.000 0.016 0.000 0.857 55 D CB 1.492 42.314 40.800 0.036 0.000 1.117 55 D HN -0.021 nan 8.370 nan 0.000 0.468 56 P HA -0.036 nan 4.420 nan 0.000 0.242 56 P C 0.596 177.920 177.300 0.040 0.000 1.197 56 P CA 0.345 63.437 63.100 -0.014 0.000 0.765 56 P CB 0.263 31.942 31.700 -0.036 0.000 0.936 57 S N -1.804 113.923 115.700 0.045 0.000 2.578 57 S HA 0.229 4.699 4.470 -0.000 0.000 0.231 57 S C 0.326 174.969 174.600 0.071 0.000 0.994 57 S CA -0.424 57.809 58.200 0.056 0.000 0.956 57 S CB -0.346 62.877 63.200 0.038 0.000 0.870 57 S HN -0.107 nan 8.310 nan 0.000 0.494 58 L N 2.775 124.050 121.223 0.087 0.000 2.296 58 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 58 L C 0.277 177.218 176.870 0.119 0.000 1.023 58 L CA -0.111 54.785 54.840 0.093 0.000 0.812 58 L CB 1.316 43.426 42.059 0.084 0.000 1.223 58 L HN 0.093 nan 8.230 nan 0.000 0.421 59 S N 1.298 117.061 115.700 0.104 0.000 2.553 59 S HA 0.110 4.580 4.470 -0.000 0.000 0.293 59 S C 0.093 174.746 174.600 0.088 0.000 1.296 59 S CA -0.334 57.930 58.200 0.107 0.000 1.046 59 S CB 0.669 63.930 63.200 0.101 0.000 0.810 59 S HN 0.509 nan 8.310 nan 0.000 0.505 60 V N 3.332 123.289 119.914 0.070 0.000 2.785 60 V HA 0.564 4.684 4.120 -0.000 0.000 0.300 60 V C -0.251 175.756 176.094 -0.144 0.000 1.062 60 V CA -0.523 61.753 62.300 -0.040 0.000 1.029 60 V CB 1.169 32.969 31.823 -0.038 0.000 1.024 60 V HN 0.769 nan 8.190 nan 0.000 0.477 61 R N 4.226 124.499 120.500 -0.379 0.000 2.513 61 R HA 0.644 4.984 4.340 -0.000 0.000 0.283 61 R C -0.101 175.609 176.300 -0.985 0.000 1.535 61 R CA 0.323 56.053 56.100 -0.616 0.000 1.315 61 R CB 0.742 30.873 30.300 -0.281 0.000 1.163 61 R HN 1.356 nan 8.270 nan 0.000 0.573 62 G N -0.444 107.505 108.800 -1.418 0.000 2.361 62 G HA2 0.323 4.283 3.960 -0.000 0.000 0.331 62 G HA3 0.323 4.283 3.960 -0.000 0.000 0.331 62 G C -0.039 174.860 174.900 -0.002 0.000 1.324 62 G CA 0.228 44.934 45.100 -0.656 0.000 0.984 62 G HN 0.723 nan 8.290 nan 0.000 0.586 63 G N -1.005 107.888 108.800 0.155 0.000 2.562 63 G HA2 0.184 4.144 3.960 -0.000 0.000 0.250 63 G HA3 0.184 4.144 3.960 -0.000 0.000 0.250 63 G C 0.047 175.006 174.900 0.099 0.000 1.269 63 G CA 0.363 45.478 45.100 0.027 0.000 0.919 63 G HN 1.791 nan 8.290 nan 0.000 0.574 64 I N 1.389 121.992 120.570 0.053 0.000 2.833 64 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 64 I C -2.386 173.850 176.117 0.198 0.000 1.287 64 I CA -1.894 59.486 61.300 0.134 0.000 1.046 64 I CB 0.214 38.273 38.000 0.098 0.000 1.612 64 I HN 0.086 nan 8.210 nan 0.000 0.585 65 P HA 0.129 nan 4.420 nan 0.000 0.268 65 P C -0.218 177.160 177.300 0.131 0.000 1.208 65 P CA 0.117 63.288 63.100 0.117 0.000 0.777 65 P CB 0.805 32.548 31.700 0.072 0.000 0.875 66 I N 3.019 123.620 120.570 0.052 0.000 2.359 66 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 66 I C 0.173 176.214 176.117 -0.126 0.000 0.987 66 I CA -0.459 60.818 61.300 -0.040 0.000 1.225 66 I CB 0.399 38.406 38.000 0.012 0.000 1.366 66 I HN 0.171 nan 8.210 nan 0.000 0.466 67 L N 7.256 128.306 121.223 -0.288 0.000 2.283 67 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 67 L C -0.771 175.930 176.870 -0.282 0.000 1.033 67 L CA -0.333 54.280 54.840 -0.379 0.000 0.848 67 L CB 0.559 42.199 42.059 -0.698 0.000 1.226 67 L HN 0.448 nan 8.230 nan 0.000 0.429 68 F N 6.060 125.742 119.950 -0.447 0.000 2.650 68 F HA 0.487 5.014 4.527 -0.000 0.000 0.310 68 F C -2.317 172.954 175.800 -0.882 0.000 1.112 68 F CA -1.237 56.429 58.000 -0.556 0.000 0.986 68 F CB 2.658 41.404 39.000 -0.422 0.000 1.285 68 F HN 0.136 nan 8.300 nan 0.000 0.440 69 P HA 0.160 nan 4.420 nan 0.000 0.257 69 P C -0.555 176.022 177.300 -1.205 0.000 1.325 69 P CA 0.632 62.410 63.100 -2.204 0.000 0.850 69 P CB 0.194 30.109 31.700 -2.974 0.000 1.324 70 I N -3.721 116.335 120.570 -0.857 0.000 2.752 70 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 70 I C -1.188 174.629 176.117 -0.500 0.000 1.219 70 I CA -1.316 59.613 61.300 -0.618 0.000 1.030 70 I CB 1.861 39.542 38.000 -0.530 0.000 1.259 70 I HN -0.358 nan 8.210 nan 0.000 0.423 71 C N 4.378 123.359 119.300 -0.531 0.000 2.365 71 C HA 0.903 5.363 4.460 -0.000 0.000 0.351 71 C C 1.199 175.945 174.990 -0.407 0.000 1.240 71 C CA 0.970 59.526 59.018 -0.770 0.000 2.062 71 C CB 0.107 26.964 27.740 -1.471 0.000 2.387 71 C HN 1.324 nan 8.230 nan 0.000 0.537 72 G N 3.993 112.709 108.800 -0.141 0.000 2.539 72 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.256 72 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.256 72 G C -0.732 174.035 174.900 -0.221 0.000 1.233 72 G CA 0.398 45.450 45.100 -0.081 0.000 0.936 72 G HN 1.233 nan 8.290 nan 0.000 0.571 73 N N -1.353 117.257 118.700 -0.150 0.000 2.509 73 N HA 0.748 5.488 4.740 -0.000 0.000 0.280 73 N C -0.512 174.948 175.510 -0.084 0.000 1.306 73 N CA -1.053 51.914 53.050 -0.138 0.000 0.782 73 N CB 1.278 39.688 38.487 -0.128 0.000 1.493 73 N HN 0.735 nan 8.380 nan 0.000 0.498 74 L N -0.996 120.193 121.223 -0.057 0.000 2.352 74 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 74 L C -2.185 174.689 176.870 0.008 0.000 1.034 74 L CA -2.309 52.522 54.840 -0.016 0.000 0.806 74 L CB 1.524 43.598 42.059 0.024 0.000 1.244 74 L HN 0.417 nan 8.230 nan 0.000 0.447 75 P HA 0.033 nan 4.420 nan 0.000 0.263 75 P C -0.812 176.509 177.300 0.035 0.000 1.276 75 P CA 0.304 63.419 63.100 0.024 0.000 0.986 75 P CB 0.148 31.867 31.700 0.031 0.000 1.105 76 Q N 2.199 122.013 119.800 0.024 0.000 2.493 76 Q HA -0.220 4.120 4.340 -0.000 0.000 0.278 76 Q C -0.213 175.814 176.000 0.044 0.000 1.216 76 Q CA 0.423 56.243 55.803 0.028 0.000 0.875 76 Q CB -1.898 26.857 28.738 0.028 0.000 1.262 76 Q HN 0.542 nan 8.270 nan 0.000 0.468 77 D N -1.286 119.141 120.400 0.045 0.000 2.983 77 D HA -0.220 4.420 4.640 -0.000 0.000 0.225 77 D C 0.034 176.415 176.300 0.134 0.000 1.174 77 D CA 2.058 56.100 54.000 0.070 0.000 0.831 77 D CB -1.224 39.612 40.800 0.061 0.000 1.104 77 D HN 0.830 nan 8.370 nan 0.000 0.421 78 Q N -0.567 119.322 119.800 0.149 0.000 2.389 78 Q HA 0.699 5.039 4.340 -0.000 0.000 0.277 78 Q C -0.597 175.582 176.000 0.299 0.000 1.082 78 Q CA -1.280 54.650 55.803 0.211 0.000 0.810 78 Q CB 2.199 31.003 28.738 0.110 0.000 1.374 78 Q HN 0.142 nan 8.270 nan 0.000 0.422 79 F N -0.761 119.271 119.950 0.137 0.000 2.619 79 F HA 0.632 5.159 4.527 -0.000 0.000 0.308 79 F C -1.706 174.237 175.800 0.238 0.000 1.097 79 F CA -1.031 57.055 58.000 0.143 0.000 0.953 79 F CB 1.652 40.718 39.000 0.110 0.000 1.287 79 F HN 0.465 nan 8.300 nan 0.000 0.446 80 N N 1.473 120.201 118.700 0.047 0.000 2.456 80 N HA 0.338 5.078 4.740 -0.000 0.000 0.296 80 N C -1.782 173.822 175.510 0.157 0.000 1.102 80 N CA -0.523 52.531 53.050 0.006 0.000 0.924 80 N CB 1.505 40.028 38.487 0.059 0.000 1.186 80 N HN 0.903 nan 8.380 nan 0.000 0.492 81 H N 0.163 119.270 119.070 0.062 0.000 3.149 81 H HA 0.458 5.014 4.556 -0.000 0.000 0.334 81 H C -0.815 174.600 175.328 0.146 0.000 1.000 81 H CA -0.067 56.065 56.048 0.141 0.000 1.415 81 H CB 0.531 30.372 29.762 0.132 0.000 1.819 81 H HN 0.781 nan 8.280 nan 0.000 0.486 82 A N 3.243 125.883 122.820 -0.300 0.000 2.917 82 A HA 0.127 4.447 4.320 -0.000 0.000 0.286 82 A C 1.877 179.413 177.584 -0.080 0.000 1.435 82 A CA 1.221 53.118 52.037 -0.235 0.000 0.737 82 A CB -2.186 16.646 19.000 -0.279 0.000 1.049 82 A HN 2.240 nan 8.150 nan 0.000 0.483 83 G N -1.247 107.529 108.800 -0.041 0.000 2.284 83 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.268 83 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.268 83 G C 0.423 175.301 174.900 -0.037 0.000 0.980 83 G CA 1.739 46.823 45.100 -0.027 0.000 0.631 83 G HN 1.198 nan 8.290 nan 0.000 0.548 84 K N -0.039 120.343 120.400 -0.029 0.000 2.148 84 K HA 0.650 4.970 4.320 -0.000 0.000 0.239 84 K C -0.010 176.519 176.600 -0.119 0.000 1.018 84 K CA 0.032 56.256 56.287 -0.104 0.000 0.923 84 K CB 1.476 33.892 32.500 -0.140 0.000 1.117 84 K HN 0.148 nan 8.250 nan 0.000 0.477 85 S N 0.309 115.810 115.700 -0.333 0.000 2.542 85 S HA 0.604 5.074 4.470 -0.000 0.000 0.293 85 S C -1.791 172.467 174.600 -0.570 0.000 1.089 85 S CA -0.659 57.377 58.200 -0.274 0.000 0.961 85 S CB 0.486 63.589 63.200 -0.162 0.000 1.062 85 S HN 0.422 nan 8.310 nan 0.000 0.483 86 Y N 0.869 120.991 120.300 -0.298 0.000 2.545 86 Y HA 0.672 5.222 4.550 -0.000 0.000 0.348 86 Y C -0.058 175.853 175.900 0.018 0.000 1.002 86 Y CA -1.026 56.978 58.100 -0.161 0.000 1.039 86 Y CB 1.400 39.717 38.460 -0.237 0.000 1.271 86 Y HN 0.601 nan 8.280 nan 0.000 0.467 87 R N 1.812 122.458 120.500 0.243 0.000 2.338 87 R HA 0.703 5.043 4.340 -0.000 0.000 0.317 87 R C -1.999 174.472 176.300 0.285 0.000 0.968 87 R CA -0.402 55.825 56.100 0.212 0.000 0.849 87 R CB 0.597 30.970 30.300 0.123 0.000 1.128 87 R HN 0.782 nan 8.270 nan 0.000 0.448 88 L N 4.473 125.850 121.223 0.258 0.000 2.446 88 L HA 0.449 4.789 4.340 -0.000 0.000 0.268 88 L C -0.384 176.545 176.870 0.099 0.000 0.975 88 L CA -0.709 54.259 54.840 0.213 0.000 0.848 88 L CB 1.793 43.968 42.059 0.193 0.000 1.225 88 L HN 0.593 nan 8.230 nan 0.000 0.410 89 K N 2.049 122.504 120.400 0.093 0.000 2.187 89 K HA 0.095 4.415 4.320 -0.000 0.000 0.247 89 K C 0.046 176.626 176.600 -0.035 0.000 1.019 89 K CA -0.433 55.875 56.287 0.036 0.000 0.893 89 K CB 0.509 33.045 32.500 0.061 0.000 1.025 89 K HN 0.535 nan 8.250 nan 0.000 0.500 90 Q N 1.413 121.163 119.800 -0.083 0.000 2.269 90 Q HA -0.154 4.186 4.340 -0.000 0.000 0.300 90 Q C -0.726 175.179 176.000 -0.158 0.000 1.070 90 Q CA 1.031 56.711 55.803 -0.205 0.000 0.957 90 Q CB -0.163 28.400 28.738 -0.292 0.000 1.131 90 Q HN 0.717 nan 8.270 nan 0.000 0.377 91 H N 1.409 120.356 119.070 -0.204 0.000 3.022 91 H HA -0.272 4.284 4.556 -0.000 0.000 0.258 91 H C 0.869 176.016 175.328 -0.303 0.000 1.212 91 H CA 0.038 55.927 56.048 -0.264 0.000 1.126 91 H CB -1.510 28.155 29.762 -0.161 0.000 1.267 91 H HN 1.150 nan 8.280 nan 0.000 0.345 92 G N 0.205 108.861 108.800 -0.240 0.000 2.550 92 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.277 92 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.277 92 G C 0.300 175.090 174.900 -0.184 0.000 1.190 92 G CA 1.088 45.916 45.100 -0.453 0.000 0.971 92 G HN 0.690 nan 8.290 nan 0.000 0.559 93 F N -2.341 117.599 119.950 -0.017 0.000 2.964 93 F HA 0.722 5.249 4.527 -0.000 0.000 0.371 93 F C 2.134 178.014 175.800 0.134 0.000 1.026 93 F CA 0.710 58.752 58.000 0.069 0.000 1.106 93 F CB -0.629 38.421 39.000 0.083 0.000 1.135 93 F HN 0.992 nan 8.300 nan 0.000 0.557 94 A N 2.291 125.234 122.820 0.205 0.000 2.042 94 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 94 A C 2.306 180.165 177.584 0.459 0.000 1.167 94 A CA 2.131 54.393 52.037 0.374 0.000 0.649 94 A CB -0.872 18.291 19.000 0.271 0.000 0.809 94 A HN 0.618 nan 8.150 nan 0.000 0.457 95 R N -1.441 119.228 120.500 0.281 0.000 2.317 95 R HA 0.094 4.434 4.340 -0.000 0.000 0.208 95 R C -0.325 176.122 176.300 0.245 0.000 0.914 95 R CA 0.908 57.149 56.100 0.235 0.000 1.060 95 R CB -0.021 30.362 30.300 0.138 0.000 1.015 95 R HN 0.260 nan 8.270 nan 0.000 0.498 96 D N 0.682 121.250 120.400 0.280 0.000 2.433 96 D HA 0.204 4.844 4.640 -0.000 0.000 0.211 96 D C 0.249 176.690 176.300 0.236 0.000 1.114 96 D CA 0.078 54.220 54.000 0.236 0.000 0.837 96 D CB 0.707 41.638 40.800 0.218 0.000 0.984 96 D HN 0.177 nan 8.370 nan 0.000 0.505 97 L N 1.611 123.015 121.223 0.301 0.000 2.322 97 L HA 0.449 4.788 4.340 -0.000 0.000 0.269 97 L C -2.370 174.692 176.870 0.320 0.000 1.012 97 L CA -2.059 52.929 54.840 0.247 0.000 0.815 97 L CB 2.114 44.291 42.059 0.196 0.000 1.295 97 L HN -0.307 nan 8.230 nan 0.000 0.438 98 P HA 0.133 nan 4.420 nan 0.000 0.284 98 P C -1.707 175.772 177.300 0.297 0.000 1.253 98 P CA -0.425 62.830 63.100 0.258 0.000 0.800 98 P CB 0.715 32.499 31.700 0.140 0.000 0.961 99 W N 2.117 123.433 121.300 0.026 0.000 2.529 99 W HA 0.314 4.974 4.660 -0.000 0.000 0.321 99 W C 0.521 177.042 176.519 0.003 0.000 1.047 99 W CA -0.474 56.877 57.345 0.010 0.000 1.216 99 W CB 1.105 30.559 29.460 -0.009 0.000 1.357 99 W HN 0.396 nan 8.180 nan 0.000 0.489 100 E N 1.169 121.481 120.200 0.185 0.000 2.259 100 E HA 0.476 4.826 4.350 -0.000 0.000 0.281 100 E C -0.711 175.953 176.600 0.107 0.000 1.027 100 E CA -0.767 55.702 56.400 0.115 0.000 0.838 100 E CB 1.274 31.009 29.700 0.057 0.000 1.066 100 E HN 0.132 nan 8.360 nan 0.000 0.401 101 V N 5.181 125.134 119.914 0.064 0.000 2.585 101 V HA 0.002 4.122 4.120 -0.000 0.000 0.296 101 V C 0.962 177.075 176.094 0.033 0.000 1.035 101 V CA 0.220 62.525 62.300 0.007 0.000 1.084 101 V CB 0.019 31.804 31.823 -0.064 0.000 0.953 101 V HN 0.836 nan 8.190 nan 0.000 0.483 102 I N 1.301 121.894 120.570 0.038 0.000 4.225 102 I HA 0.758 4.928 4.170 -0.000 0.000 0.327 102 I C 0.512 176.652 176.117 0.038 0.000 1.422 102 I CA -0.041 61.285 61.300 0.043 0.000 1.150 102 I CB 0.772 38.805 38.000 0.055 0.000 1.192 102 I HN 0.675 nan 8.210 nan 0.000 0.440 103 G N 1.805 110.620 108.800 0.024 0.000 2.355 103 G HA2 0.524 4.484 3.960 -0.000 0.000 0.296 103 G HA3 0.524 4.484 3.960 -0.000 0.000 0.296 103 G C -2.026 172.878 174.900 0.007 0.000 1.507 103 G CA -0.396 44.719 45.100 0.024 0.000 0.823 103 G HN 0.503 nan 8.290 nan 0.000 0.569 104 Q N -1.036 118.774 119.800 0.016 0.000 2.594 104 Q HA 0.721 5.061 4.340 -0.000 0.000 0.278 104 Q C -1.434 174.581 176.000 0.025 0.000 0.961 104 Q CA -0.994 54.816 55.803 0.012 0.000 0.844 104 Q CB 1.702 30.447 28.738 0.010 0.000 1.475 104 Q HN 0.605 nan 8.270 nan 0.000 0.389 105 Q N -0.017 119.798 119.800 0.025 0.000 2.626 105 Q HA 0.621 4.961 4.340 -0.000 0.000 0.300 105 Q C -1.060 174.955 176.000 0.026 0.000 0.988 105 Q CA -0.595 55.222 55.803 0.024 0.000 0.761 105 Q CB 2.563 31.312 28.738 0.018 0.000 1.494 105 Q HN 0.801 nan 8.270 nan 0.000 0.439 106 T N -1.586 112.982 114.554 0.023 0.000 3.839 106 T HA 0.050 4.400 4.350 -0.000 0.000 0.319 106 T C 0.272 174.982 174.700 0.017 0.000 0.904 106 T CA 0.104 62.218 62.100 0.023 0.000 0.986 106 T CB 0.401 69.288 68.868 0.030 0.000 1.188 106 T HN 0.589 nan 8.240 nan 0.000 0.550 107 Q N 0.441 120.248 119.800 0.012 0.000 2.008 107 Q HA 0.007 4.347 4.340 -0.000 0.000 0.196 107 Q C 0.874 176.876 176.000 0.004 0.000 0.973 107 Q CA 1.691 57.499 55.803 0.008 0.000 0.826 107 Q CB 0.256 28.997 28.738 0.005 0.000 0.894 107 Q HN 0.451 nan 8.270 nan 0.000 0.439 108 D N -0.022 120.378 120.400 -0.001 0.000 2.398 108 D HA 0.096 4.736 4.640 -0.000 0.000 0.210 108 D C -0.547 175.750 176.300 -0.005 0.000 1.094 108 D CA 0.217 54.213 54.000 -0.006 0.000 0.839 108 D CB 0.479 41.270 40.800 -0.015 0.000 0.963 108 D HN 0.350 nan 8.370 nan 0.000 0.506 109 N N -0.949 117.752 118.700 0.002 0.000 3.501 109 N HA 0.217 4.957 4.740 -0.000 0.000 0.235 109 N C -1.515 174.003 175.510 0.013 0.000 1.442 109 N CA -0.832 52.221 53.050 0.006 0.000 0.872 109 N CB 0.575 39.058 38.487 -0.006 0.000 1.414 109 N HN -0.184 nan 8.380 nan 0.000 0.485 110 A N 0.282 123.113 122.820 0.018 0.000 2.671 110 A HA 0.496 4.816 4.320 -0.000 0.000 0.306 110 A C 0.047 177.642 177.584 0.017 0.000 1.473 110 A CA -0.347 51.704 52.037 0.024 0.000 1.155 110 A CB -0.593 18.425 19.000 0.031 0.000 1.123 110 A HN 0.603 nan 8.150 nan 0.000 0.545 111 R N 3.124 123.635 120.500 0.020 0.000 2.445 111 R HA 0.710 5.050 4.340 -0.000 0.000 0.308 111 R C -1.670 174.642 176.300 0.020 0.000 0.961 111 R CA -0.550 55.565 56.100 0.024 0.000 0.862 111 R CB 0.935 31.246 30.300 0.018 0.000 1.144 111 R HN 0.654 nan 8.270 nan 0.000 0.447 112 L N 4.318 125.561 121.223 0.033 0.000 2.409 112 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 112 L C -1.578 175.348 176.870 0.094 0.000 0.980 112 L CA -0.790 54.037 54.840 -0.022 0.000 0.826 112 L CB 2.185 44.142 42.059 -0.170 0.000 1.268 112 L HN 0.781 nan 8.230 nan 0.000 0.407 113 D N 6.313 126.755 120.400 0.070 0.000 2.308 113 D HA 0.516 5.156 4.640 -0.000 0.000 0.242 113 D C -0.505 175.892 176.300 0.161 0.000 1.059 113 D CA -0.154 53.941 54.000 0.159 0.000 0.830 113 D CB 2.655 43.525 40.800 0.116 0.000 1.161 113 D HN 0.343 nan 8.370 nan 0.000 0.494 114 L N 1.147 122.553 121.223 0.305 0.000 2.319 114 L HA 0.630 4.970 4.340 -0.000 0.000 0.267 114 L C 0.202 177.328 176.870 0.427 0.000 1.011 114 L CA -0.981 54.055 54.840 0.326 0.000 0.818 114 L CB 2.240 44.502 42.059 0.338 0.000 1.316 114 L HN 0.122 nan 8.230 nan 0.000 0.432 115 R N 1.736 122.450 120.500 0.358 0.000 2.673 115 R HA 0.724 5.064 4.340 -0.000 0.000 0.281 115 R C -2.136 174.127 176.300 -0.062 0.000 0.991 115 R CA -0.698 55.508 56.100 0.177 0.000 0.896 115 R CB 2.269 32.622 30.300 0.088 0.000 1.201 115 R HN 0.539 nan 8.270 nan 0.000 0.457 116 L N 2.475 123.437 121.223 -0.436 0.000 2.406 116 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 116 L C -1.304 175.329 176.870 -0.396 0.000 0.980 116 L CA -0.011 54.394 54.840 -0.725 0.000 0.831 116 L CB 2.143 43.115 42.059 -1.812 0.000 1.253 116 L HN 0.673 nan 8.230 nan 0.000 0.406 117 S N 1.651 117.131 115.700 -0.367 0.000 2.704 117 S HA 0.638 5.108 4.470 -0.000 0.000 0.305 117 S C -0.804 173.395 174.600 -0.668 0.000 1.107 117 S CA -0.469 57.431 58.200 -0.501 0.000 0.993 117 S CB 0.603 63.564 63.200 -0.398 0.000 1.110 117 S HN 0.888 nan 8.310 nan 0.000 0.534 118 H N 0.825 119.346 119.070 -0.914 0.000 2.547 118 H HA 0.670 5.226 4.556 0.000 0.000 0.362 118 H C -0.128 175.045 175.328 -0.258 0.000 1.181 118 H CA -0.520 55.138 56.048 -0.651 0.000 1.376 118 H CB 0.330 29.727 29.762 -0.608 0.000 1.488 118 H HN 0.630 nan 8.280 nan 0.000 0.583 119 N N 0.113 118.739 118.700 -0.124 0.000 2.571 119 N HA 0.142 4.882 4.740 -0.000 0.000 0.273 119 N C -0.351 175.152 175.510 -0.011 0.000 1.340 119 N CA -0.828 52.150 53.050 -0.120 0.000 0.789 119 N CB 1.146 39.561 38.487 -0.120 0.000 1.514 119 N HN 0.580 nan 8.380 nan 0.000 0.499 120 D N -0.042 120.350 120.400 -0.013 0.000 2.158 120 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 120 D C 1.648 177.953 176.300 0.008 0.000 0.995 120 D CA 1.937 55.945 54.000 0.013 0.000 0.846 120 D CB -0.435 40.366 40.800 0.002 0.000 0.941 120 D HN 0.682 nan 8.370 nan 0.000 0.456 121 A N 0.472 123.278 122.820 -0.022 0.000 1.898 121 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 121 A C 2.426 179.972 177.584 -0.062 0.000 1.181 121 A CA 1.899 53.917 52.037 -0.031 0.000 0.620 121 A CB -0.840 18.131 19.000 -0.047 0.000 0.819 121 A HN 0.169 nan 8.150 nan 0.000 0.442 122 T N 0.206 114.682 114.554 -0.131 0.000 2.622 122 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 122 T C 1.644 176.381 174.700 0.063 0.000 1.047 122 T CA 1.677 63.633 62.100 -0.241 0.000 1.159 122 T CB -0.368 68.430 68.868 -0.116 0.000 0.863 122 T HN 0.218 nan 8.240 nan 0.000 0.422 123 L N 1.278 122.568 121.223 0.112 0.000 2.349 123 L HA -0.041 4.299 4.340 -0.000 0.000 0.220 123 L C 2.248 179.209 176.870 0.152 0.000 1.130 123 L CA 1.484 56.395 54.840 0.119 0.000 0.791 123 L CB -0.690 41.415 42.059 0.077 0.000 0.918 123 L HN 0.383 nan 8.230 nan 0.000 0.444 124 E N -1.521 118.768 120.200 0.149 0.000 2.230 124 E HA -0.014 4.336 4.350 -0.000 0.000 0.192 124 E C 2.105 178.893 176.600 0.314 0.000 0.987 124 E CA 0.766 57.273 56.400 0.180 0.000 0.841 124 E CB 0.071 29.827 29.700 0.094 0.000 0.783 124 E HN 0.525 nan 8.360 nan 0.000 0.481 125 A N 0.817 123.832 122.820 0.325 0.000 1.909 125 A HA 0.082 4.402 4.320 -0.000 0.000 0.210 125 A C 0.504 178.464 177.584 0.626 0.000 1.273 125 A CA 0.188 52.500 52.037 0.458 0.000 0.654 125 A CB 0.195 19.440 19.000 0.409 0.000 0.945 125 A HN 0.199 nan 8.150 nan 0.000 0.471 126 F N 2.199 122.377 119.950 0.381 0.000 2.366 126 F HA 0.462 4.989 4.527 -0.000 0.000 0.366 126 F C -2.305 173.616 175.800 0.202 0.000 1.096 126 F CA -3.162 55.059 58.000 0.368 0.000 1.060 126 F CB 1.955 41.235 39.000 0.466 0.000 1.282 126 F HN 0.009 nan 8.300 nan 0.000 0.450 127 P HA 0.038 nan 4.420 nan 0.000 0.262 127 P C -1.174 175.408 177.300 -1.196 0.000 1.647 127 P CA 0.615 63.293 63.100 -0.704 0.000 0.865 127 P CB -0.793 30.396 31.700 -0.852 0.000 1.834 128 F N -0.231 119.468 119.950 -0.418 0.000 2.561 128 F HA 0.471 4.998 4.527 -0.000 0.000 0.313 128 F C 0.602 176.280 175.800 -0.203 0.000 1.126 128 F CA -1.368 56.413 58.000 -0.364 0.000 0.918 128 F CB 1.464 40.098 39.000 -0.610 0.000 1.199 128 F HN -0.156 nan 8.300 nan 0.000 0.444 129 A N 4.242 126.934 122.820 -0.213 0.000 3.052 129 A HA 0.325 4.645 4.320 -0.000 0.000 0.266 129 A C -0.074 177.315 177.584 -0.325 0.000 1.855 129 A CA -0.280 51.320 52.037 -0.729 0.000 1.473 129 A CB -1.782 16.873 19.000 -0.576 0.000 1.038 129 A HN 0.587 nan 8.150 nan 0.000 0.619 130 F N -0.251 119.694 119.950 -0.010 0.000 2.390 130 F HA 0.689 5.216 4.527 -0.000 0.000 0.307 130 F C 0.220 176.125 175.800 0.174 0.000 1.227 130 F CA -0.953 57.142 58.000 0.158 0.000 1.179 130 F CB 0.672 39.910 39.000 0.397 0.000 1.280 130 F HN 0.373 nan 8.300 nan 0.000 0.548 131 E N 1.792 122.131 120.200 0.232 0.000 2.406 131 E HA 0.367 4.717 4.350 -0.000 0.000 0.297 131 E C -2.117 174.558 176.600 0.125 0.000 0.917 131 E CA -0.592 55.834 56.400 0.043 0.000 0.795 131 E CB 1.359 31.057 29.700 -0.003 0.000 1.285 131 E HN 0.818 nan 8.360 nan 0.000 0.400 132 L N 3.266 124.521 121.223 0.054 0.000 2.334 132 L HA 0.764 5.104 4.340 -0.000 0.000 0.276 132 L C -0.544 176.413 176.870 0.145 0.000 1.014 132 L CA -1.246 53.629 54.840 0.058 0.000 0.815 132 L CB 1.910 43.844 42.059 -0.209 0.000 1.268 132 L HN 0.332 nan 8.230 nan 0.000 0.428 133 V N 3.265 123.430 119.914 0.418 0.000 2.532 133 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 133 V C -1.414 175.089 176.094 0.681 0.000 1.036 133 V CA -0.139 62.418 62.300 0.429 0.000 0.876 133 V CB 1.399 33.359 31.823 0.229 0.000 1.012 133 V HN 0.458 nan 8.190 nan 0.000 0.432 134 F N 3.797 123.906 119.950 0.265 0.000 2.480 134 F HA 0.720 5.247 4.527 -0.000 0.000 0.329 134 F C 0.563 176.353 175.800 -0.017 0.000 1.091 134 F CA -0.904 57.136 58.000 0.066 0.000 0.972 134 F CB 2.228 41.193 39.000 -0.057 0.000 1.150 134 F HN 0.477 nan 8.300 nan 0.000 0.467 135 S N 2.854 118.545 115.700 -0.015 0.000 2.530 135 S HA 0.574 5.044 4.470 -0.000 0.000 0.322 135 S C -1.473 173.039 174.600 -0.146 0.000 1.085 135 S CA -0.365 57.840 58.200 0.007 0.000 1.096 135 S CB -0.105 63.097 63.200 0.005 0.000 0.988 135 S HN 0.348 nan 8.310 nan 0.000 0.466 136 Y N 3.338 123.639 120.300 0.002 0.000 2.341 136 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 136 Y C 0.549 176.406 175.900 -0.070 0.000 0.997 136 Y CA -0.633 57.438 58.100 -0.049 0.000 1.149 136 Y CB 1.123 39.534 38.460 -0.080 0.000 1.171 136 Y HN 0.519 nan 8.280 nan 0.000 0.494 137 Q N 4.077 123.890 119.800 0.022 0.000 2.363 137 Q HA 0.372 4.712 4.340 -0.000 0.000 0.265 137 Q C -1.314 174.657 176.000 -0.049 0.000 1.032 137 Q CA -0.743 55.050 55.803 -0.016 0.000 0.746 137 Q CB 2.426 31.139 28.738 -0.042 0.000 1.237 137 Q HN 0.487 nan 8.270 nan 0.000 0.475 138 L N 3.107 124.302 121.223 -0.045 0.000 2.275 138 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 138 L C -0.933 175.938 176.870 0.001 0.000 1.046 138 L CA 0.280 55.082 54.840 -0.063 0.000 0.805 138 L CB 1.267 43.281 42.059 -0.074 0.000 1.193 138 L HN 0.729 nan 8.230 nan 0.000 0.426 139 Q N 3.337 123.157 119.800 0.034 0.000 2.320 139 Q HA 0.428 4.768 4.340 -0.000 0.000 0.272 139 Q C 0.213 176.277 176.000 0.107 0.000 1.023 139 Q CA 0.375 56.210 55.803 0.054 0.000 0.855 139 Q CB 2.142 30.890 28.738 0.016 0.000 1.367 139 Q HN 0.967 nan 8.270 nan 0.000 0.406 140 G N 3.743 112.607 108.800 0.106 0.000 2.672 140 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.324 140 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.324 140 G C 0.266 175.352 174.900 0.309 0.000 1.286 140 G CA 0.777 45.952 45.100 0.125 0.000 1.004 140 G HN 0.854 nan 8.290 nan 0.000 0.548 141 H N 1.203 120.356 119.070 0.138 0.000 2.507 141 H HA 0.483 5.039 4.556 -0.000 0.000 0.294 141 H C 0.957 176.476 175.328 0.319 0.000 1.064 141 H CA 0.189 56.352 56.048 0.192 0.000 1.138 141 H CB 0.001 29.822 29.762 0.097 0.000 1.515 141 H HN 0.594 nan 8.280 nan 0.000 0.547 142 S N 0.555 116.510 115.700 0.425 0.000 2.627 142 S HA 0.473 4.943 4.470 -0.000 0.000 0.283 142 S C -1.262 173.449 174.600 0.185 0.000 1.127 142 S CA -0.978 57.462 58.200 0.400 0.000 0.863 142 S CB 2.671 66.006 63.200 0.224 0.000 1.121 142 S HN 0.196 nan 8.310 nan 0.000 0.479 143 L N 1.624 122.872 121.223 0.042 0.000 2.409 143 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 143 L C -0.889 175.973 176.870 -0.015 0.000 0.980 143 L CA -0.552 54.162 54.840 -0.210 0.000 0.826 143 L CB 1.830 43.412 42.059 -0.795 0.000 1.268 143 L HN 1.030 nan 8.230 nan 0.000 0.407 144 R N 5.309 125.771 120.500 -0.064 0.000 2.562 144 R HA 0.718 5.058 4.340 -0.000 0.000 0.298 144 R C -1.547 174.682 176.300 -0.119 0.000 0.961 144 R CA -0.570 55.478 56.100 -0.085 0.000 0.881 144 R CB 1.827 32.050 30.300 -0.129 0.000 1.159 144 R HN 0.680 nan 8.270 nan 0.000 0.450 145 I N 3.449 123.913 120.570 -0.177 0.000 2.466 145 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 145 I C -0.372 175.599 176.117 -0.243 0.000 1.026 145 I CA -0.704 60.406 61.300 -0.317 0.000 1.078 145 I CB 2.135 39.842 38.000 -0.488 0.000 1.249 145 I HN 0.556 nan 8.210 nan 0.000 0.429 146 E N 5.674 125.736 120.200 -0.231 0.000 2.212 146 E HA 0.618 4.968 4.350 -0.000 0.000 0.270 146 E C -1.292 175.117 176.600 -0.317 0.000 0.956 146 E CA -0.969 55.356 56.400 -0.125 0.000 0.825 146 E CB 2.197 31.866 29.700 -0.051 0.000 1.167 146 E HN 0.406 nan 8.360 nan 0.000 0.400 147 Q N 0.971 120.598 119.800 -0.288 0.000 2.359 147 Q HA 0.461 4.801 4.340 -0.000 0.000 0.274 147 Q C -1.127 174.788 176.000 -0.143 0.000 1.074 147 Q CA -0.655 54.819 55.803 -0.549 0.000 0.810 147 Q CB 2.763 30.954 28.738 -0.912 0.000 1.342 147 Q HN 0.329 nan 8.270 nan 0.000 0.427 148 R N 1.842 122.336 120.500 -0.010 0.000 2.451 148 R HA 0.611 4.951 4.340 -0.000 0.000 0.307 148 R C -1.414 174.923 176.300 0.062 0.000 0.965 148 R CA -0.585 55.545 56.100 0.050 0.000 0.865 148 R CB 0.687 31.035 30.300 0.080 0.000 1.174 148 R HN 0.637 nan 8.270 nan 0.000 0.455 149 I N 4.422 124.980 120.570 -0.021 0.000 2.337 149 I HA 0.395 4.565 4.170 -0.000 0.000 0.285 149 I C 0.133 176.198 176.117 -0.086 0.000 1.041 149 I CA -0.096 61.121 61.300 -0.139 0.000 1.199 149 I CB 1.555 39.276 38.000 -0.466 0.000 1.370 149 I HN 0.652 nan 8.210 nan 0.000 0.470 150 A N 4.705 127.523 122.820 -0.004 0.000 2.294 150 A HA 0.778 5.098 4.320 -0.000 0.000 0.330 150 A C -0.307 177.309 177.584 0.054 0.000 1.133 150 A CA -0.531 51.527 52.037 0.034 0.000 0.836 150 A CB 0.835 19.871 19.000 0.060 0.000 1.190 150 A HN 0.586 nan 8.150 nan 0.000 0.492 151 N N 0.886 119.617 118.700 0.051 0.000 2.491 151 N HA 0.427 5.167 4.740 -0.000 0.000 0.274 151 N C -0.395 175.130 175.510 0.026 0.000 1.023 151 N CA -0.451 52.621 53.050 0.038 0.000 0.902 151 N CB 0.881 39.377 38.487 0.014 0.000 1.267 151 N HN 0.461 nan 8.380 nan 0.000 0.503 152 L N 1.355 122.592 121.223 0.023 0.000 2.653 152 L HA 0.463 4.803 4.340 -0.000 0.000 0.231 152 L C 1.284 178.175 176.870 0.036 0.000 1.153 152 L CA -0.413 54.492 54.840 0.109 0.000 0.933 152 L CB -0.078 42.048 42.059 0.111 0.000 1.175 152 L HN 0.434 nan 8.230 nan 0.000 0.473 153 G N -0.063 108.610 108.800 -0.213 0.000 2.557 153 G HA2 0.216 4.176 3.960 -0.000 0.000 0.302 153 G HA3 0.216 4.176 3.960 -0.000 0.000 0.302 153 G C 0.117 174.500 174.900 -0.863 0.000 1.311 153 G CA -0.182 44.726 45.100 -0.320 0.000 1.030 153 G HN 0.260 nan 8.290 nan 0.000 0.509 154 D N -1.414 118.712 120.400 -0.457 0.000 2.342 154 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 154 D C 0.152 176.370 176.300 -0.137 0.000 1.101 154 D CA 0.206 53.996 54.000 -0.349 0.000 0.837 154 D CB 0.412 41.219 40.800 0.012 0.000 0.938 154 D HN 0.411 nan 8.370 nan 0.000 0.508 155 Q N 0.041 119.792 119.800 -0.081 0.000 2.379 155 Q HA 0.385 4.725 4.340 -0.000 0.000 0.278 155 Q C -0.076 176.008 176.000 0.139 0.000 1.068 155 Q CA -0.943 54.908 55.803 0.080 0.000 0.816 155 Q CB 2.547 31.404 28.738 0.198 0.000 1.387 155 Q HN -0.111 nan 8.270 nan 0.000 0.413 159 F N -1.500 118.006 119.950 -0.741 0.000 2.741 159 F HA 0.780 5.307 4.527 -0.000 0.000 0.311 159 F C -1.790 173.700 175.800 -0.516 0.000 1.149 159 F CA -0.632 57.004 58.000 -0.607 0.000 0.930 159 F CB 1.329 40.103 39.000 -0.378 0.000 1.312 159 F HN 0.224 nan 8.300 nan 0.000 0.450 160 S N 1.814 117.139 115.700 -0.626 0.000 2.536 160 S HA 0.826 5.296 4.470 -0.000 0.000 0.287 160 S C -1.938 172.505 174.600 -0.262 0.000 1.101 160 S CA -0.574 57.280 58.200 -0.577 0.000 0.950 160 S CB 1.825 64.716 63.200 -0.515 0.000 1.056 160 S HN 0.930 nan 8.310 nan 0.000 0.481 161 L N 2.104 123.214 121.223 -0.188 0.000 2.455 161 L HA 0.955 5.295 4.340 -0.000 0.000 0.264 161 L C -0.268 176.520 176.870 -0.135 0.000 0.968 161 L CA 0.244 55.066 54.840 -0.030 0.000 0.827 161 L CB 1.569 43.775 42.059 0.245 0.000 1.317 161 L HN 0.802 nan 8.230 nan 0.000 0.407 162 G N 2.253 110.864 108.800 -0.314 0.000 2.727 162 G HA2 0.692 4.652 3.960 -0.000 0.000 0.289 162 G HA3 0.692 4.652 3.960 -0.000 0.000 0.289 162 G C -2.079 172.519 174.900 -0.503 0.000 1.418 162 G CA -0.499 44.449 45.100 -0.254 0.000 0.818 162 G HN 0.338 nan 8.290 nan 0.000 0.486 163 F N -0.689 119.358 119.950 0.161 0.000 2.556 163 F HA 0.458 4.985 4.527 -0.000 0.000 0.314 163 F C 0.012 175.968 175.800 0.260 0.000 1.106 163 F CA -0.625 57.496 58.000 0.202 0.000 0.911 163 F CB 2.688 41.840 39.000 0.253 0.000 1.190 163 F HN 0.573 nan 8.300 nan 0.000 0.448 164 H N 3.820 123.037 119.070 0.246 0.000 2.328 164 H HA 0.313 4.869 4.556 0.000 0.000 0.230 164 H C -2.565 172.791 175.328 0.045 0.000 1.481 164 H CA -2.494 53.636 56.048 0.136 0.000 1.306 164 H CB 0.515 30.287 29.762 0.016 0.000 1.531 164 H HN 0.183 nan 8.280 nan 0.000 0.533 165 P HA -0.011 nan 4.420 nan 0.000 0.276 165 P C -1.079 176.075 177.300 -0.244 0.000 1.243 165 P CA 0.012 63.025 63.100 -0.146 0.000 0.768 165 P CB 0.635 32.008 31.700 -0.545 0.000 0.856 166 Y N 3.128 123.312 120.300 -0.193 0.000 2.518 166 Y HA 0.288 4.838 4.550 0.000 0.000 0.344 166 Y C 0.595 176.470 175.900 -0.042 0.000 0.982 166 Y CA -0.770 57.276 58.100 -0.091 0.000 1.234 166 Y CB 0.050 38.417 38.460 -0.155 0.000 1.114 166 Y HN 0.230 nan 8.280 nan 0.000 0.515 167 F N 3.296 123.472 119.950 0.376 0.000 2.427 167 F HA 0.133 4.660 4.527 -0.000 0.000 0.352 167 F C 0.389 176.419 175.800 0.383 0.000 1.100 167 F CA -0.995 57.231 58.000 0.376 0.000 1.191 167 F CB 0.162 39.433 39.000 0.451 0.000 1.128 167 F HN 0.347 nan 8.300 nan 0.000 0.533 168 F N 3.966 124.172 119.950 0.426 0.000 2.642 168 F HA 0.206 4.734 4.527 0.000 0.000 0.371 168 F C 0.018 175.974 175.800 0.259 0.000 1.120 168 F CA -0.391 57.812 58.000 0.338 0.000 1.331 168 F CB 0.127 39.268 39.000 0.235 0.000 1.044 168 F HN 0.485 nan 8.300 nan 0.000 0.594 169 C N 8.549 127.390 119.300 -0.764 0.000 3.008 169 C HA 0.375 4.835 4.460 -0.000 0.000 0.405 169 C C 0.529 175.114 174.990 -0.675 0.000 1.046 169 C CA -0.725 57.889 59.018 -0.673 0.000 1.249 169 C CB 0.493 28.037 27.740 -0.328 0.000 1.656 169 C HN 1.117 nan 8.230 nan 0.000 0.517 170 R N 1.321 121.433 120.500 -0.647 0.000 2.098 170 R HA 0.203 4.543 4.340 -0.000 0.000 0.203 170 R C 0.317 176.496 176.300 -0.201 0.000 1.166 170 R CA 0.284 56.187 56.100 -0.328 0.000 1.090 170 R CB 0.179 30.378 30.300 -0.169 0.000 0.992 170 R HN 0.632 nan 8.270 nan 0.000 0.477 171 E N 2.367 122.470 120.200 -0.163 0.000 1.972 171 E HA 0.018 4.368 4.350 -0.000 0.000 0.292 171 E C 0.096 176.624 176.600 -0.119 0.000 1.193 171 E CA 0.164 56.501 56.400 -0.105 0.000 1.228 171 E CB 0.762 30.427 29.700 -0.058 0.000 1.167 171 E HN 0.224 nan 8.360 nan 0.000 0.479 172 K N 0.380 120.691 120.400 -0.148 0.000 2.360 172 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 172 K C 1.743 178.276 176.600 -0.113 0.000 1.046 172 K CA 0.304 56.496 56.287 -0.158 0.000 0.945 172 K CB 0.129 32.514 32.500 -0.192 0.000 0.750 172 K HN 0.142 nan 8.250 nan 0.000 0.464 173 L N 0.346 121.519 121.223 -0.083 0.000 2.005 173 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 173 L C 1.892 178.736 176.870 -0.042 0.000 1.072 173 L CA 1.745 56.549 54.840 -0.060 0.000 0.744 173 L CB -0.724 41.307 42.059 -0.048 0.000 0.895 173 L HN 0.130 nan 8.230 nan 0.000 0.433 174 G N -0.505 108.274 108.800 -0.034 0.000 3.210 174 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 174 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 174 G C 0.532 175.432 174.900 -0.000 0.000 1.200 174 G CA -0.328 44.764 45.100 -0.014 0.000 0.834 174 G HN 0.294 nan 8.290 nan 0.000 0.524 175 I N 1.705 122.265 120.570 -0.016 0.000 2.416 175 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 175 I C 0.162 176.299 176.117 0.033 0.000 1.051 175 I CA -0.054 61.252 61.300 0.009 0.000 1.375 175 I CB 1.201 39.156 38.000 -0.075 0.000 1.407 175 I HN -0.123 nan 8.210 nan 0.000 0.516 176 T N 7.274 121.881 114.554 0.089 0.000 2.875 176 T HA 0.572 4.922 4.350 -0.000 0.000 0.284 176 T C -0.085 174.686 174.700 0.118 0.000 0.995 176 T CA -0.532 61.617 62.100 0.081 0.000 1.060 176 T CB 1.300 70.217 68.868 0.082 0.000 0.967 176 T HN 0.292 nan 8.240 nan 0.000 0.476 177 L N 1.776 123.041 121.223 0.070 0.000 2.334 177 L HA 0.762 5.102 4.340 -0.000 0.000 0.273 177 L C -0.067 176.786 176.870 -0.030 0.000 1.013 177 L CA -1.159 53.719 54.840 0.063 0.000 0.816 177 L CB 1.713 43.831 42.059 0.099 0.000 1.278 177 L HN 0.755 nan 8.230 nan 0.000 0.431 178 A N 4.861 127.584 122.820 -0.161 0.000 2.943 178 A HA 0.621 4.941 4.320 -0.000 0.000 0.327 178 A C -0.773 176.663 177.584 -0.247 0.000 1.141 178 A CA -0.247 51.597 52.037 -0.321 0.000 0.773 178 A CB 0.066 18.502 19.000 -0.941 0.000 1.143 178 A HN 0.578 nan 8.150 nan 0.000 0.463 179 I N 3.115 123.608 120.570 -0.128 0.000 2.389 179 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 179 I C -1.990 174.049 176.117 -0.130 0.000 0.999 179 I CA -2.212 58.942 61.300 -0.244 0.000 1.129 179 I CB 2.540 40.125 38.000 -0.691 0.000 1.288 179 I HN 0.356 nan 8.210 nan 0.000 0.444 180 P HA 0.217 nan 4.420 nan 0.000 0.241 180 P C -0.622 176.674 177.300 -0.006 0.000 1.760 180 P CA 0.241 63.327 63.100 -0.023 0.000 1.081 180 P CB 0.190 31.885 31.700 -0.007 0.000 1.975 181 A N 2.428 125.268 122.820 0.034 0.000 2.569 181 A HA 0.575 4.895 4.320 -0.000 0.000 0.290 181 A C 0.416 178.148 177.584 0.247 0.000 1.136 181 A CA -0.611 51.490 52.037 0.107 0.000 0.710 181 A CB 1.068 20.099 19.000 0.052 0.000 1.303 181 A HN 0.177 nan 8.150 nan 0.000 0.413 182 N N -0.285 118.555 118.700 0.234 0.000 2.210 182 N HA 0.183 4.923 4.740 -0.000 0.000 0.203 182 N C -1.388 174.271 175.510 0.249 0.000 1.175 182 N CA 0.671 53.854 53.050 0.221 0.000 0.894 182 N CB 0.899 39.456 38.487 0.117 0.000 1.041 182 N HN 0.782 nan 8.380 nan 0.000 0.506 183 D N -0.639 119.921 120.400 0.267 0.000 2.706 183 D HA 0.166 4.806 4.640 -0.000 0.000 0.227 183 D C -0.975 175.408 176.300 0.139 0.000 1.233 183 D CA -0.661 53.432 54.000 0.155 0.000 0.768 183 D CB 0.088 40.889 40.800 0.003 0.000 1.490 183 D HN 0.082 nan 8.370 nan 0.000 0.458 184 Y N -0.830 119.472 120.300 0.003 0.000 2.621 184 Y HA 0.755 5.305 4.550 0.000 0.000 0.334 184 Y C -1.096 174.671 175.900 -0.222 0.000 1.074 184 Y CA -1.617 56.265 58.100 -0.363 0.000 1.149 184 Y CB 1.356 39.245 38.460 -0.951 0.000 1.302 184 Y HN 0.481 nan 8.280 nan 0.000 0.501 185 L N 3.185 124.385 121.223 -0.038 0.000 2.298 185 L HA 0.330 4.670 4.340 -0.000 0.000 0.284 185 L C -0.958 175.952 176.870 0.067 0.000 1.013 185 L CA -0.293 54.538 54.840 -0.015 0.000 0.824 185 L CB 1.081 43.089 42.059 -0.085 0.000 1.221 185 L HN 0.932 nan 8.230 nan 0.000 0.418 186 D N 4.158 124.668 120.400 0.184 0.000 2.383 186 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 186 D C 1.078 177.405 176.300 0.044 0.000 1.263 186 D CA 0.162 54.259 54.000 0.161 0.000 0.936 186 D CB 0.829 41.815 40.800 0.311 0.000 1.053 186 D HN 0.603 nan 8.370 nan 0.000 0.507 187 Q N 2.297 122.083 119.800 -0.025 0.000 2.368 187 Q HA -0.170 4.170 4.340 -0.000 0.000 0.210 187 Q C 1.401 177.392 176.000 -0.015 0.000 0.982 187 Q CA 1.029 56.809 55.803 -0.038 0.000 0.884 187 Q CB 0.346 29.037 28.738 -0.079 0.000 0.933 187 Q HN 0.488 nan 8.270 nan 0.000 0.460 188 K N -0.597 119.806 120.400 0.005 0.000 2.062 188 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 188 K C 1.966 178.582 176.600 0.025 0.000 1.051 188 K CA 1.528 57.826 56.287 0.017 0.000 0.941 188 K CB 0.175 32.695 32.500 0.033 0.000 0.719 188 K HN 0.141 nan 8.250 nan 0.000 0.440 189 T N -1.331 113.249 114.554 0.044 0.000 2.953 189 T HA 0.083 4.433 4.350 -0.000 0.000 0.247 189 T C 1.316 176.028 174.700 0.020 0.000 1.029 189 T CA 0.902 63.029 62.100 0.045 0.000 1.144 189 T CB 0.277 69.197 68.868 0.087 0.000 0.870 189 T HN 0.442 nan 8.240 nan 0.000 0.446 190 G N 1.733 110.540 108.800 0.012 0.000 2.159 190 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.227 190 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.227 190 G C -0.570 174.304 174.900 -0.043 0.000 0.986 190 G CA -0.197 44.894 45.100 -0.015 0.000 0.651 190 G HN 0.449 nan 8.290 nan 0.000 0.523 191 D N 0.140 120.514 120.400 -0.044 0.000 2.175 191 D HA 0.600 5.240 4.640 -0.000 0.000 0.248 191 D C 0.431 176.528 176.300 -0.338 0.000 1.047 191 D CA -0.120 53.780 54.000 -0.168 0.000 0.883 191 D CB 1.408 42.121 40.800 -0.144 0.000 1.180 191 D HN 0.179 nan 8.370 nan 0.000 0.438 192 C N 1.664 120.695 119.300 -0.449 0.000 2.364 192 C HA 0.557 5.017 4.460 -0.000 0.000 0.356 192 C C -0.144 174.348 174.990 -0.829 0.000 1.201 192 C CA -0.330 58.404 59.018 -0.473 0.000 2.227 192 C CB -0.108 27.473 27.740 -0.264 0.000 2.387 192 C HN 0.635 nan 8.230 nan 0.000 0.546 193 H N -0.626 118.207 119.070 -0.395 0.000 2.996 193 H HA 0.515 5.071 4.556 -0.000 0.000 0.368 193 H C 0.300 175.364 175.328 -0.441 0.000 1.185 193 H CA -0.084 55.712 56.048 -0.422 0.000 1.160 193 H CB 0.817 30.260 29.762 -0.532 0.000 1.820 193 H HN 0.875 nan 8.280 nan 0.000 0.547 194 G N 0.424 109.169 108.800 -0.092 0.000 2.544 194 G HA2 0.218 4.178 3.960 -0.000 0.000 0.242 194 G HA3 0.218 4.178 3.960 -0.000 0.000 0.242 194 G C -1.249 173.688 174.900 0.062 0.000 1.247 194 G CA -0.025 45.064 45.100 -0.018 0.000 0.840 194 G HN 0.547 nan 8.290 nan 0.000 0.578 195 Y N 1.413 121.735 120.300 0.038 0.000 2.328 195 Y HA 0.357 4.907 4.550 -0.000 0.000 0.336 195 Y C 0.323 176.304 175.900 0.136 0.000 0.960 195 Y CA -1.602 56.621 58.100 0.204 0.000 1.134 195 Y CB 1.866 40.578 38.460 0.421 0.000 1.166 195 Y HN 0.557 nan 8.280 nan 0.000 0.464 196 D N 2.647 122.874 120.400 -0.289 0.000 2.363 196 D HA 0.225 4.865 4.640 -0.000 0.000 0.214 196 D C 1.424 177.404 176.300 -0.532 0.000 1.093 196 D CA 0.426 54.235 54.000 -0.318 0.000 0.837 196 D CB 0.189 40.906 40.800 -0.138 0.000 0.948 196 D HN 0.925 nan 8.370 nan 0.000 0.507 197 G N 0.459 108.532 108.800 -1.212 0.000 2.159 197 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.227 197 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.227 197 G C -0.156 174.536 174.900 -0.348 0.000 0.986 197 G CA 0.133 44.731 45.100 -0.838 0.000 0.651 197 G HN 0.734 nan 8.290 nan 0.000 0.523 198 Q N -0.566 119.087 119.800 -0.245 0.000 2.295 198 Q HA 0.768 5.108 4.340 -0.000 0.000 0.268 198 Q C -1.123 174.905 176.000 0.046 0.000 1.010 198 Q CA -1.157 54.622 55.803 -0.040 0.000 0.856 198 Q CB 1.915 30.621 28.738 -0.052 0.000 1.349 198 Q HN 0.404 nan 8.270 nan 0.000 0.412 199 L N 1.631 122.897 121.223 0.072 0.000 2.350 199 L HA 0.543 4.883 4.340 -0.000 0.000 0.260 199 L C -0.661 176.208 176.870 -0.002 0.000 1.015 199 L CA -1.195 53.678 54.840 0.055 0.000 0.821 199 L CB 2.164 44.261 42.059 0.063 0.000 1.370 199 L HN 0.691 nan 8.230 nan 0.000 0.416 200 N N 1.145 119.832 118.700 -0.021 0.000 2.555 200 N HA 0.245 4.985 4.740 -0.000 0.000 0.244 200 N C 0.557 176.026 175.510 -0.070 0.000 1.114 200 N CA -0.146 52.879 53.050 -0.042 0.000 0.963 200 N CB 0.312 38.776 38.487 -0.039 0.000 1.276 200 N HN 0.586 nan 8.380 nan 0.000 0.510 201 L N 1.361 122.533 121.223 -0.085 0.000 2.633 201 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 201 L C 1.258 178.041 176.870 -0.145 0.000 1.163 201 L CA 0.604 55.367 54.840 -0.127 0.000 0.859 201 L CB -0.336 41.633 42.059 -0.150 0.000 0.973 201 L HN 0.491 nan 8.230 nan 0.000 0.451 202 T N -1.855 112.632 114.554 -0.113 0.000 3.067 202 T HA -0.023 4.327 4.350 -0.000 0.000 0.257 202 T C 1.194 175.833 174.700 -0.102 0.000 1.105 202 T CA 0.160 62.193 62.100 -0.111 0.000 1.104 202 T CB 0.106 68.924 68.868 -0.083 0.000 0.925 202 T HN 0.284 nan 8.240 nan 0.000 0.498 203 S N 1.511 117.156 115.700 -0.091 0.000 2.563 203 S HA 0.011 4.480 4.470 -0.000 0.000 0.269 203 S C -1.367 173.182 174.600 -0.084 0.000 1.364 203 S CA -1.004 57.151 58.200 -0.075 0.000 1.010 203 S CB 0.615 63.775 63.200 -0.066 0.000 0.877 203 S HN -0.010 nan 8.310 nan 0.000 0.549 204 P HA -0.074 nan 4.420 nan 0.000 0.214 204 P C -0.068 177.195 177.300 -0.062 0.000 1.169 204 P CA 1.317 64.386 63.100 -0.053 0.000 0.908 204 P CB 0.127 31.813 31.700 -0.023 0.000 0.791 205 E N -1.341 118.840 120.200 -0.032 0.000 2.372 205 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 205 E C -1.749 174.864 176.600 0.020 0.000 0.946 205 E CA -0.583 55.818 56.400 0.002 0.000 0.769 205 E CB 1.040 30.802 29.700 0.104 0.000 1.230 205 E HN -0.143 nan 8.360 nan 0.000 0.442 206 L N 3.528 124.781 121.223 0.049 0.000 2.441 206 L HA 0.391 4.730 4.340 -0.000 0.000 0.270 206 L C -1.108 175.871 176.870 0.182 0.000 0.973 206 L CA -0.713 54.144 54.840 0.028 0.000 0.842 206 L CB 1.850 43.865 42.059 -0.073 0.000 1.239 206 L HN 0.521 nan 8.230 nan 0.000 0.406 207 D N 4.451 124.906 120.400 0.092 0.000 2.607 207 D HA 0.356 4.996 4.640 -0.000 0.000 0.318 207 D C -0.640 175.586 176.300 -0.123 0.000 1.212 207 D CA -0.165 53.858 54.000 0.037 0.000 0.861 207 D CB 0.381 41.166 40.800 -0.025 0.000 1.064 207 D HN 0.256 nan 8.370 nan 0.000 0.500 208 L N 0.624 121.711 121.223 -0.225 0.000 2.375 208 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 208 L C 0.382 176.939 176.870 -0.523 0.000 1.107 208 L CA -1.162 53.420 54.840 -0.430 0.000 0.806 208 L CB 1.561 43.153 42.059 -0.778 0.000 1.146 208 L HN 0.197 nan 8.230 nan 0.000 0.447 209 A N 2.468 124.954 122.820 -0.557 0.000 2.335 209 A HA 0.723 5.043 4.320 -0.000 0.000 0.304 209 A C -1.125 176.140 177.584 -0.531 0.000 1.118 209 A CA -0.356 51.374 52.037 -0.510 0.000 0.757 209 A CB 0.469 19.264 19.000 -0.343 0.000 1.188 209 A HN 0.515 nan 8.150 nan 0.000 0.460 210 F N 2.523 122.366 119.950 -0.178 0.000 2.291 210 F HA 0.276 4.803 4.527 -0.000 0.000 0.368 210 F C 1.639 177.375 175.800 -0.107 0.000 1.085 210 F CA -0.095 57.833 58.000 -0.120 0.000 1.165 210 F CB 1.375 40.281 39.000 -0.157 0.000 1.429 210 F HN 0.644 nan 8.300 nan 0.000 0.503 211 T N -2.025 112.557 114.554 0.046 0.000 3.067 211 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 211 T C 0.734 175.462 174.700 0.047 0.000 1.105 211 T CA 0.379 62.492 62.100 0.022 0.000 1.104 211 T CB 0.070 68.932 68.868 -0.010 0.000 0.925 211 T HN 0.231 nan 8.240 nan 0.000 0.498 212 Q N 2.070 121.914 119.800 0.073 0.000 2.506 212 Q HA 0.484 4.823 4.340 -0.000 0.000 0.242 212 Q C -0.346 175.705 176.000 0.086 0.000 1.060 212 Q CA -0.289 55.555 55.803 0.068 0.000 0.826 212 Q CB 1.054 29.826 28.738 0.058 0.000 1.169 212 Q HN 0.737 nan 8.270 nan 0.000 0.521 213 I N -1.646 118.971 120.570 0.079 0.000 2.648 213 I HA 0.530 4.700 4.170 -0.000 0.000 0.304 213 I C 0.850 177.007 176.117 0.067 0.000 1.009 213 I CA -0.693 60.652 61.300 0.076 0.000 1.114 213 I CB 2.010 40.070 38.000 0.101 0.000 1.293 213 I HN 0.192 nan 8.210 nan 0.000 0.449 214 S N 2.184 117.915 115.700 0.051 0.000 2.497 214 S HA 0.220 4.690 4.470 -0.000 0.000 0.221 214 S C 0.616 175.231 174.600 0.025 0.000 1.037 214 S CA -0.166 58.056 58.200 0.037 0.000 0.920 214 S CB 0.016 63.234 63.200 0.029 0.000 0.800 214 S HN 0.796 nan 8.310 nan 0.000 0.505 215 Q N 1.331 121.143 119.800 0.019 0.000 2.345 215 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 215 Q C -2.538 173.424 176.000 -0.063 0.000 1.054 215 Q CA -2.420 53.369 55.803 -0.023 0.000 0.835 215 Q CB 2.165 30.881 28.738 -0.036 0.000 1.339 215 Q HN 0.082 nan 8.270 nan 0.000 0.447 216 P HA 0.024 nan 4.420 nan 0.000 0.253 216 P C -0.935 175.604 177.300 -1.268 0.000 1.508 216 P CA 0.317 63.061 63.100 -0.594 0.000 0.883 216 P CB 0.210 31.671 31.700 -0.399 0.000 1.519 217 R N -1.547 118.576 120.500 -0.629 0.000 2.752 217 R HA 0.858 5.198 4.340 -0.000 0.000 0.271 217 R C -1.633 174.637 176.300 -0.051 0.000 1.026 217 R CA -1.040 54.812 56.100 -0.413 0.000 0.901 217 R CB 0.483 30.640 30.300 -0.238 0.000 1.243 217 R HN -0.092 nan 8.270 nan 0.000 0.463 218 A N -0.070 122.790 122.820 0.066 0.000 2.586 218 A HA 0.875 5.194 4.320 -0.000 0.000 0.290 218 A C -1.734 175.918 177.584 0.114 0.000 1.086 218 A CA -0.195 51.873 52.037 0.052 0.000 0.665 218 A CB 1.180 20.226 19.000 0.076 0.000 1.279 218 A HN 1.432 nan 8.150 nan 0.000 0.423 219 H N -2.143 116.937 119.070 0.016 0.000 2.904 219 H HA 0.730 5.286 4.556 -0.000 0.000 0.290 219 H C -1.303 174.048 175.328 0.038 0.000 1.437 219 H CA -0.784 55.236 56.048 -0.046 0.000 1.147 219 H CB 0.252 29.945 29.762 -0.115 0.000 1.824 219 H HN 1.750 nan 8.280 nan 0.000 0.505 220 F N 0.053 120.124 119.950 0.202 0.000 2.613 220 F HA 0.792 5.319 4.527 -0.000 0.000 0.310 220 F C -2.114 173.760 175.800 0.122 0.000 1.085 220 F CA -1.401 56.668 58.000 0.116 0.000 0.945 220 F CB 1.017 40.015 39.000 -0.004 0.000 1.298 220 F HN 0.476 nan 8.300 nan 0.000 0.455 221 I N 1.944 122.707 120.570 0.322 0.000 2.493 221 I HA 0.434 4.604 4.170 -0.000 0.000 0.298 221 I C -1.124 175.131 176.117 0.231 0.000 0.998 221 I CA -0.342 61.055 61.300 0.163 0.000 1.137 221 I CB 1.755 39.818 38.000 0.105 0.000 1.310 221 I HN 0.665 nan 8.210 nan 0.000 0.445 222 D N 6.730 127.226 120.400 0.160 0.000 2.375 222 D HA 0.416 5.056 4.640 -0.000 0.000 0.259 222 D C -2.179 174.160 176.300 0.065 0.000 1.235 222 D CA -2.053 52.026 54.000 0.132 0.000 0.924 222 D CB 1.775 42.683 40.800 0.179 0.000 1.143 222 D HN 0.079 nan 8.370 nan 0.000 0.529 223 P HA -0.156 nan 4.420 nan 0.000 0.217 223 P C 0.822 178.137 177.300 0.025 0.000 1.151 223 P CA 0.975 64.091 63.100 0.027 0.000 0.849 223 P CB 0.347 32.060 31.700 0.021 0.000 0.787 224 D N -0.435 119.980 120.400 0.025 0.000 2.120 224 D HA -0.184 4.456 4.640 -0.000 0.000 0.191 224 D C 1.628 177.952 176.300 0.040 0.000 0.994 224 D CA 1.377 55.392 54.000 0.026 0.000 0.838 224 D CB -0.331 40.479 40.800 0.017 0.000 0.976 224 D HN -0.040 nan 8.370 nan 0.000 0.447 225 R N -0.325 120.209 120.500 0.056 0.000 2.328 225 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 225 R C 0.068 176.391 176.300 0.039 0.000 0.990 225 R CA 0.168 56.310 56.100 0.070 0.000 1.085 225 R CB -0.587 29.784 30.300 0.118 0.000 0.998 225 R HN 0.218 nan 8.270 nan 0.000 0.484 226 N N 1.207 119.924 118.700 0.029 0.000 2.678 226 N HA -0.190 4.550 4.740 -0.000 0.000 0.268 226 N C -0.906 174.604 175.510 -0.001 0.000 1.010 226 N CA 0.902 53.960 53.050 0.014 0.000 0.784 226 N CB -0.564 37.929 38.487 0.011 0.000 0.905 226 N HN 0.422 nan 8.380 nan 0.000 0.552 227 L N -2.863 118.355 121.223 -0.008 0.000 2.503 227 L HA 0.735 5.075 4.340 -0.000 0.000 0.248 227 L C -0.882 175.933 176.870 -0.091 0.000 1.126 227 L CA -1.123 53.688 54.840 -0.049 0.000 0.929 227 L CB 1.877 43.899 42.059 -0.062 0.000 1.544 227 L HN 0.047 nan 8.230 nan 0.000 0.404 228 K N 0.847 121.145 120.400 -0.169 0.000 2.498 228 K HA 0.670 4.990 4.320 -0.000 0.000 0.254 228 K C -2.129 174.237 176.600 -0.389 0.000 0.933 228 K CA -0.614 55.504 56.287 -0.283 0.000 0.806 228 K CB 2.493 34.837 32.500 -0.260 0.000 1.301 228 K HN 0.768 nan 8.250 nan 0.000 0.432 229 I N 2.920 123.100 120.570 -0.651 0.000 2.439 229 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 229 I C -0.724 175.125 176.117 -0.447 0.000 1.021 229 I CA -0.635 60.291 61.300 -0.623 0.000 1.091 229 I CB 1.995 39.387 38.000 -1.014 0.000 1.242 229 I HN 0.645 nan 8.210 nan 0.000 0.439 230 E N 5.482 125.579 120.200 -0.171 0.000 2.179 230 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 230 E C -1.409 175.244 176.600 0.089 0.000 0.945 230 E CA -0.684 55.708 56.400 -0.012 0.000 0.792 230 E CB 2.040 31.719 29.700 -0.035 0.000 1.125 230 E HN 0.319 nan 8.360 nan 0.000 0.397 231 V N 3.327 123.325 119.914 0.139 0.000 2.370 231 V HA 0.324 4.444 4.120 -0.000 0.000 0.283 231 V C -0.060 176.092 176.094 0.096 0.000 1.023 231 V CA -0.481 61.927 62.300 0.180 0.000 0.857 231 V CB 1.358 33.386 31.823 0.341 0.000 0.985 231 V HN 0.583 nan 8.190 nan 0.000 0.443 232 S N 4.804 120.499 115.700 -0.008 0.000 2.568 232 S HA 0.967 5.437 4.470 -0.000 0.000 0.302 232 S C -1.009 173.500 174.600 -0.152 0.000 1.082 232 S CA -0.469 57.649 58.200 -0.138 0.000 1.009 232 S CB 1.144 64.397 63.200 0.087 0.000 1.069 232 S HN 0.632 nan 8.310 nan 0.000 0.500 233 F N 0.158 119.860 119.950 -0.412 0.000 2.703 233 F HA 0.613 5.140 4.527 -0.000 0.000 0.308 233 F C -0.088 175.064 175.800 -1.081 0.000 1.126 233 F CA -1.122 56.374 58.000 -0.840 0.000 0.959 233 F CB 0.486 39.182 39.000 -0.507 0.000 1.297 233 F HN 0.508 nan 8.300 nan 0.000 0.441 234 S N 0.243 115.261 115.700 -1.136 0.000 2.626 234 S HA 0.134 4.604 4.470 -0.000 0.000 0.257 234 S C 1.147 175.676 174.600 -0.118 0.000 1.288 234 S CA 0.325 58.047 58.200 -0.797 0.000 0.980 234 S CB 0.916 63.622 63.200 -0.823 0.000 0.975 234 S HN 0.996 nan 8.310 nan 0.000 0.577 235 E N 0.104 120.258 120.200 -0.076 0.000 2.171 235 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 235 E C 1.755 178.345 176.600 -0.017 0.000 0.997 235 E CA 1.450 57.851 56.400 0.001 0.000 0.810 235 E CB -0.549 29.150 29.700 -0.001 0.000 0.738 235 E HN 0.675 nan 8.360 nan 0.000 0.467 236 L N 0.751 121.907 121.223 -0.111 0.000 2.081 236 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 236 L C 0.391 176.984 176.870 -0.462 0.000 1.080 236 L CA 1.386 56.033 54.840 -0.323 0.000 0.754 236 L CB -0.669 41.093 42.059 -0.495 0.000 0.893 236 L HN 0.046 nan 8.230 nan 0.000 0.433 237 Y N 0.440 120.707 120.300 -0.054 0.000 2.404 237 Y HA 0.303 4.853 4.550 -0.000 0.000 0.344 237 Y C 1.212 177.053 175.900 -0.099 0.000 0.995 237 Y CA -0.130 57.881 58.100 -0.148 0.000 1.201 237 Y CB 0.459 38.676 38.460 -0.405 0.000 1.151 237 Y HN 0.185 nan 8.280 nan 0.000 0.517 238 Q N 1.183 120.982 119.800 -0.002 0.000 2.164 238 Q HA 0.222 4.562 4.340 -0.000 0.000 0.226 238 Q C -0.328 175.683 176.000 0.018 0.000 0.813 238 Q CA 0.100 55.920 55.803 0.029 0.000 0.978 238 Q CB 1.152 29.890 28.738 0.001 0.000 1.149 238 Q HN 0.593 nan 8.270 nan 0.000 0.489 239 T N 0.690 115.240 114.554 -0.007 0.000 2.900 239 T HA 0.524 4.874 4.350 -0.000 0.000 0.295 239 T C -1.574 173.055 174.700 -0.118 0.000 1.044 239 T CA -0.468 61.614 62.100 -0.029 0.000 0.995 239 T CB 1.758 70.621 68.868 -0.007 0.000 1.072 239 T HN -0.119 nan 8.240 nan 0.000 0.473 240 L N 3.015 124.172 121.223 -0.109 0.000 2.372 240 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 240 L C -0.760 176.022 176.870 -0.147 0.000 0.988 240 L CA -0.552 54.217 54.840 -0.119 0.000 0.833 240 L CB 1.747 43.797 42.059 -0.014 0.000 1.236 240 L HN 0.449 nan 8.230 nan 0.000 0.410 241 V N 4.684 124.333 119.914 -0.441 0.000 2.483 241 V HA 0.542 4.662 4.120 -0.000 0.000 0.295 241 V C -0.529 175.452 176.094 -0.188 0.000 1.035 241 V CA -0.747 61.234 62.300 -0.532 0.000 0.896 241 V CB 2.004 33.090 31.823 -1.228 0.000 0.986 241 V HN 0.533 nan 8.190 nan 0.000 0.447 242 L N 5.125 126.299 121.223 -0.080 0.000 2.333 242 L HA 0.776 5.116 4.340 -0.000 0.000 0.280 242 L C -1.522 175.406 176.870 0.098 0.000 1.004 242 L CA -0.070 54.799 54.840 0.047 0.000 0.820 242 L CB 1.511 43.642 42.059 0.120 0.000 1.247 242 L HN 0.774 nan 8.230 nan 0.000 0.416 243 W N 5.127 126.379 121.300 -0.080 0.000 3.129 243 W HA 0.703 5.363 4.660 -0.000 0.000 0.333 243 W C -1.390 175.132 176.519 0.004 0.000 1.141 243 W CA -0.318 57.001 57.345 -0.044 0.000 1.224 243 W CB 1.936 31.390 29.460 -0.010 0.000 1.393 243 W HN 0.783 nan 8.180 nan 0.000 0.499 244 T N 3.557 117.804 114.554 -0.511 0.000 2.830 244 T HA 0.672 5.022 4.350 -0.000 0.000 0.322 244 T C -2.345 171.897 174.700 -0.763 0.000 1.501 244 T CA -0.449 61.194 62.100 -0.763 0.000 1.036 244 T CB 1.050 69.636 68.868 -0.471 0.000 1.379 244 T HN 0.326 nan 8.240 nan 0.000 0.493 245 V N 3.358 122.774 119.914 -0.829 0.000 2.638 245 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 245 V C 1.448 177.296 176.094 -0.410 0.000 1.052 245 V CA -0.146 61.854 62.300 -0.501 0.000 0.885 245 V CB 1.413 32.980 31.823 -0.426 0.000 0.999 245 V HN 1.192 nan 8.190 nan 0.000 0.424 246 A N 3.754 126.423 122.820 -0.251 0.000 1.971 246 A HA -0.146 4.174 4.320 -0.000 0.000 0.222 246 A C 2.096 179.564 177.584 -0.193 0.000 1.182 246 A CA 2.670 54.590 52.037 -0.196 0.000 0.649 246 A CB -0.909 18.017 19.000 -0.122 0.000 0.818 246 A HN 1.207 nan 8.150 nan 0.000 0.458 247 G N -0.010 108.685 108.800 -0.175 0.000 2.705 247 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 247 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 247 G C 0.754 175.554 174.900 -0.166 0.000 1.321 247 G CA 0.741 45.762 45.100 -0.131 0.000 0.826 247 G HN 0.609 nan 8.290 nan 0.000 0.595 248 K N 1.044 121.309 120.400 -0.224 0.000 2.397 248 K HA 0.090 4.410 4.320 -0.000 0.000 0.265 248 K C -0.722 175.643 176.600 -0.392 0.000 0.982 248 K CA 0.259 56.405 56.287 -0.235 0.000 0.931 248 K CB 0.612 33.000 32.500 -0.188 0.000 0.943 248 K HN 0.152 nan 8.250 nan 0.000 0.501 249 D N 2.158 122.428 120.400 -0.216 0.000 2.767 249 D HA 0.135 4.775 4.640 -0.000 0.000 0.241 249 D C -0.973 175.192 176.300 -0.225 0.000 1.187 249 D CA 0.233 54.123 54.000 -0.183 0.000 0.999 249 D CB -0.219 40.640 40.800 0.098 0.000 1.042 249 D HN 0.405 nan 8.370 nan 0.000 0.510 250 Y N -1.372 118.675 120.300 -0.423 0.000 2.641 250 Y HA 0.564 5.113 4.550 -0.000 0.000 0.333 250 Y C -2.174 173.559 175.900 -0.278 0.000 1.174 250 Y CA -1.597 56.308 58.100 -0.324 0.000 1.057 250 Y CB 1.118 39.309 38.460 -0.448 0.000 1.322 250 Y HN -0.106 nan 8.280 nan 0.000 0.457 251 L N 2.305 123.584 121.223 0.094 0.000 2.409 251 L HA 0.762 5.102 4.340 -0.000 0.000 0.272 251 L C -1.627 175.380 176.870 0.228 0.000 0.980 251 L CA -0.809 54.014 54.840 -0.029 0.000 0.826 251 L CB 1.660 43.531 42.059 -0.314 0.000 1.268 251 L HN 0.972 nan 8.230 nan 0.000 0.407 252 C N 5.475 124.898 119.300 0.204 0.000 2.255 252 C HA 0.620 5.080 4.460 -0.000 0.000 0.326 252 C C -0.121 175.022 174.990 0.255 0.000 1.258 252 C CA -0.588 58.578 59.018 0.245 0.000 1.676 252 C CB 0.288 28.143 27.740 0.192 0.000 2.314 252 C HN 0.690 nan 8.230 nan 0.000 0.509 253 L N 5.387 126.873 121.223 0.439 0.000 2.356 253 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 253 L C -0.192 176.914 176.870 0.394 0.000 1.029 253 L CA 0.213 55.277 54.840 0.374 0.000 0.897 253 L CB 0.146 42.473 42.059 0.447 0.000 1.256 253 L HN 0.701 nan 8.230 nan 0.000 0.444 254 E N 5.742 126.057 120.200 0.190 0.000 2.175 254 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 254 E C -2.590 174.067 176.600 0.095 0.000 0.969 254 E CA -2.128 54.397 56.400 0.208 0.000 0.796 254 E CB 1.212 31.034 29.700 0.204 0.000 1.104 254 E HN 0.343 nan 8.360 nan 0.000 0.395 255 P HA 0.227 nan 4.420 nan 0.000 0.300 255 P C -1.395 176.133 177.300 0.380 0.000 1.356 255 P CA -0.536 62.528 63.100 -0.061 0.000 0.823 255 P CB 0.389 31.823 31.700 -0.443 0.000 0.934 256 W N 1.465 122.762 121.300 -0.005 0.000 2.689 256 W HA 0.271 4.931 4.660 -0.000 0.000 0.340 256 W C 1.600 178.118 176.519 -0.001 0.000 1.060 256 W CA -0.999 56.370 57.345 0.040 0.000 1.218 256 W CB 1.228 30.651 29.460 -0.061 0.000 1.410 256 W HN 0.361 nan 8.180 nan 0.000 0.528 257 S N 0.761 116.490 115.700 0.048 0.000 2.481 257 S HA 0.347 4.817 4.470 -0.000 0.000 0.231 257 S C 0.637 175.137 174.600 -0.166 0.000 0.996 257 S CA 0.785 58.827 58.200 -0.263 0.000 0.942 257 S CB -0.005 62.894 63.200 -0.502 0.000 0.768 257 S HN 0.656 nan 8.310 nan 0.000 0.520 258 G N 0.720 109.495 108.800 -0.041 0.000 2.576 258 G HA2 0.561 4.521 3.960 -0.000 0.000 0.290 258 G HA3 0.561 4.521 3.960 -0.000 0.000 0.290 258 G C -3.530 171.452 174.900 0.137 0.000 1.442 258 G CA -1.160 43.925 45.100 -0.026 0.000 0.792 258 G HN 0.091 nan 8.290 nan 0.000 0.491 259 P HA 0.340 nan 4.420 nan 0.000 0.279 259 P C -0.351 177.033 177.300 0.141 0.000 1.276 259 P CA -0.648 62.547 63.100 0.159 0.000 0.801 259 P CB 1.251 32.974 31.700 0.040 0.000 1.127 260 R N 1.147 121.763 120.500 0.193 0.000 2.585 260 R HA -0.044 4.296 4.340 -0.000 0.000 0.275 260 R C 1.013 177.314 176.300 0.001 0.000 1.018 260 R CA 0.893 57.055 56.100 0.103 0.000 1.072 260 R CB -0.936 29.437 30.300 0.122 0.000 0.953 260 R HN 0.701 nan 8.270 nan 0.000 0.419 261 N N 1.625 120.293 118.700 -0.054 0.000 2.782 261 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 261 N C 0.421 175.881 175.510 -0.083 0.000 1.101 261 N CA 0.362 53.373 53.050 -0.065 0.000 0.764 261 N CB -0.547 37.925 38.487 -0.025 0.000 1.122 261 N HN 0.729 nan 8.380 nan 0.000 0.561 262 A N 0.454 123.202 122.820 -0.121 0.000 1.908 262 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 262 A C 1.991 179.460 177.584 -0.191 0.000 1.181 262 A CA 1.489 53.439 52.037 -0.145 0.000 0.627 262 A CB -0.382 18.505 19.000 -0.189 0.000 0.818 262 A HN 0.393 nan 8.150 nan 0.000 0.445 263 L N 0.095 121.152 121.223 -0.277 0.000 2.189 263 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 263 L C 1.698 178.481 176.870 -0.145 0.000 1.097 263 L CA 2.102 56.737 54.840 -0.341 0.000 0.764 263 L CB -0.497 41.235 42.059 -0.545 0.000 0.900 263 L HN 0.390 nan 8.230 nan 0.000 0.436 264 N N -1.713 116.953 118.700 -0.056 0.000 2.499 264 N HA -0.007 4.733 4.740 -0.000 0.000 0.182 264 N C 1.876 177.413 175.510 0.045 0.000 1.034 264 N CA 1.174 54.255 53.050 0.052 0.000 0.882 264 N CB 0.099 38.633 38.487 0.077 0.000 1.125 264 N HN 0.481 nan 8.380 nan 0.000 0.436 265 S N -0.437 115.268 115.700 0.009 0.000 2.436 265 S HA 0.140 4.610 4.470 -0.000 0.000 0.228 265 S C 1.580 176.193 174.600 0.023 0.000 1.014 265 S CA 1.175 59.384 58.200 0.016 0.000 0.950 265 S CB 0.060 63.260 63.200 -0.000 0.000 0.784 265 S HN 0.398 nan 8.310 nan 0.000 0.504 266 G N 0.789 109.591 108.800 0.003 0.000 2.176 266 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.253 266 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.253 266 G C -0.163 174.739 174.900 0.005 0.000 0.979 266 G CA 0.166 45.284 45.100 0.030 0.000 0.641 266 G HN 0.577 nan 8.290 nan 0.000 0.530 267 E N 1.171 121.359 120.200 -0.020 0.000 2.383 267 E HA 0.256 4.606 4.350 -0.000 0.000 0.257 267 E C 0.797 177.365 176.600 -0.054 0.000 1.079 267 E CA 0.247 56.632 56.400 -0.024 0.000 0.934 267 E CB -0.063 29.624 29.700 -0.022 0.000 0.978 267 E HN 0.490 nan 8.360 nan 0.000 0.462 268 Q N 0.738 120.512 119.800 -0.043 0.000 2.457 268 Q HA -0.247 4.093 4.340 -0.000 0.000 0.283 268 Q C -0.378 175.527 176.000 -0.157 0.000 1.234 268 Q CA 0.095 55.852 55.803 -0.077 0.000 0.877 268 Q CB -1.006 27.689 28.738 -0.071 0.000 1.250 268 Q HN 0.394 nan 8.270 nan 0.000 0.481 269 L N 0.251 121.387 121.223 -0.145 0.000 2.380 269 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 269 L C 0.092 176.753 176.870 -0.349 0.000 1.138 269 L CA 0.807 55.466 54.840 -0.302 0.000 0.832 269 L CB 0.952 42.862 42.059 -0.248 0.000 1.124 269 L HN 0.180 nan 8.230 nan 0.000 0.454 270 A N 4.353 126.766 122.820 -0.678 0.000 2.312 270 A HA 0.725 5.045 4.320 -0.000 0.000 0.328 270 A C -1.529 175.737 177.584 -0.529 0.000 1.158 270 A CA -0.479 51.185 52.037 -0.621 0.000 0.821 270 A CB 0.398 18.719 19.000 -1.132 0.000 1.170 270 A HN 0.754 nan 8.150 nan 0.000 0.490 271 W N -0.078 121.214 121.300 -0.014 0.000 2.882 271 W HA 0.582 5.242 4.660 0.000 0.000 0.345 271 W C -0.627 176.019 176.519 0.213 0.000 1.125 271 W CA -0.596 56.822 57.345 0.122 0.000 1.167 271 W CB 2.141 31.610 29.460 0.015 0.000 1.431 271 W HN 0.571 nan 8.180 nan 0.000 0.543 272 V N 3.083 123.239 119.914 0.403 0.000 2.488 272 V HA 0.343 4.463 4.120 -0.000 0.000 0.293 272 V C -0.122 176.069 176.094 0.163 0.000 1.027 272 V CA -0.727 61.708 62.300 0.226 0.000 0.862 272 V CB 0.951 32.831 31.823 0.095 0.000 1.008 272 V HN 0.523 nan 8.190 nan 0.000 0.428 273 E N 6.044 126.321 120.200 0.128 0.000 2.485 273 E HA 0.094 4.444 4.350 -0.000 0.000 0.266 273 E C -2.378 174.244 176.600 0.036 0.000 1.137 273 E CA -1.004 55.444 56.400 0.080 0.000 1.010 273 E CB 0.061 29.802 29.700 0.067 0.000 0.986 273 E HN 0.553 nan 8.360 nan 0.000 0.460 274 P HA -0.069 nan 4.420 nan 0.000 0.268 274 P C -0.718 176.542 177.300 -0.066 0.000 1.205 274 P CA 0.265 63.266 63.100 -0.165 0.000 0.771 274 P CB 0.038 31.646 31.700 -0.154 0.000 0.858 275 Y N -0.135 120.200 120.300 0.057 0.000 3.054 275 Y HA -0.233 4.317 4.550 -0.000 0.000 0.210 275 Y C 0.704 176.630 175.900 0.045 0.000 1.212 275 Y CA 0.997 59.124 58.100 0.045 0.000 1.118 275 Y CB -2.648 35.834 38.460 0.037 0.000 1.292 275 Y HN 0.420 nan 8.280 nan 0.000 0.533 276 S N -2.410 113.371 115.700 0.136 0.000 2.672 276 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 276 S C -0.253 174.394 174.600 0.078 0.000 1.171 276 S CA -0.493 57.770 58.200 0.106 0.000 0.817 276 S CB 2.357 65.615 63.200 0.097 0.000 1.150 276 S HN 0.886 nan 8.310 nan 0.000 0.478 277 S N -0.291 115.452 115.700 0.070 0.000 2.627 277 S HA 0.894 5.364 4.470 -0.000 0.000 0.283 277 S C -1.016 173.620 174.600 0.061 0.000 1.127 277 S CA -1.116 57.118 58.200 0.056 0.000 0.863 277 S CB 1.754 64.987 63.200 0.055 0.000 1.121 277 S HN 1.226 nan 8.310 nan 0.000 0.479 278 R N -0.194 120.339 120.500 0.054 0.000 2.795 278 R HA 0.812 5.152 4.340 -0.000 0.000 0.275 278 R C -0.970 175.371 176.300 0.068 0.000 0.981 278 R CA -0.677 55.467 56.100 0.074 0.000 0.917 278 R CB 1.719 32.084 30.300 0.108 0.000 1.202 278 R HN 0.585 nan 8.270 nan 0.000 0.469 279 S N 0.473 116.221 115.700 0.079 0.000 2.593 279 S HA 0.876 5.346 4.470 -0.000 0.000 0.297 279 S C -1.062 173.599 174.600 0.101 0.000 1.112 279 S CA -0.111 58.141 58.200 0.087 0.000 1.043 279 S CB 1.524 64.784 63.200 0.100 0.000 1.054 279 S HN 0.849 nan 8.310 nan 0.000 0.516 280 A N 3.098 125.988 122.820 0.117 0.000 2.609 280 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 280 A C -1.705 176.021 177.584 0.237 0.000 1.096 280 A CA -0.841 51.278 52.037 0.137 0.000 0.684 280 A CB 1.206 20.285 19.000 0.132 0.000 1.282 280 A HN 1.125 nan 8.150 nan 0.000 0.412 281 W N -0.110 121.287 121.300 0.161 0.000 3.213 281 W HA 0.687 5.347 4.660 -0.000 0.000 0.318 281 W C -2.481 174.010 176.519 -0.047 0.000 1.248 281 W CA -0.902 56.444 57.345 0.002 0.000 1.187 281 W CB 0.845 30.275 29.460 -0.050 0.000 1.403 281 W HN 0.615 nan 8.180 nan 0.000 0.556 282 V N 2.263 122.245 119.914 0.114 0.000 2.789 282 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 282 V C -1.001 174.996 176.094 -0.162 0.000 1.073 282 V CA -0.548 61.620 62.300 -0.220 0.000 0.921 282 V CB 1.966 33.380 31.823 -0.681 0.000 1.009 282 V HN 0.587 nan 8.190 nan 0.000 0.426 283 N N 2.231 120.796 118.700 -0.225 0.000 2.225 283 N HA 0.702 5.442 4.740 -0.000 0.000 0.298 283 N C -1.794 173.445 175.510 -0.453 0.000 1.076 283 N CA -0.390 52.523 53.050 -0.229 0.000 0.792 283 N CB 1.647 40.183 38.487 0.082 0.000 1.498 283 N HN 0.387 nan 8.380 nan 0.000 0.474 284 F N 1.245 121.295 119.950 0.165 0.000 2.460 284 F HA 0.405 4.932 4.527 0.000 0.000 0.341 284 F C 0.081 176.068 175.800 0.312 0.000 1.130 284 F CA -0.715 57.457 58.000 0.287 0.000 0.962 284 F CB 1.931 41.202 39.000 0.452 0.000 1.171 284 F HN 0.351 nan 8.300 nan 0.000 0.436 285 Q N 2.291 122.302 119.800 0.352 0.000 2.274 285 Q HA 0.774 5.114 4.340 -0.000 0.000 0.260 285 Q C -1.607 174.485 176.000 0.153 0.000 0.974 285 Q CA -0.622 55.322 55.803 0.236 0.000 0.876 285 Q CB 2.068 30.865 28.738 0.099 0.000 1.297 285 Q HN 0.503 nan 8.270 nan 0.000 0.446 286 V N 3.110 123.109 119.914 0.142 0.000 2.487 286 V HA 0.792 4.912 4.120 -0.000 0.000 0.298 286 V C -1.002 175.110 176.094 0.030 0.000 1.028 286 V CA -0.550 61.739 62.300 -0.018 0.000 0.860 286 V CB 1.603 33.330 31.823 -0.159 0.000 0.991 286 V HN 0.901 nan 8.190 nan 0.000 0.427 287 S N 0.661 116.342 115.700 -0.032 0.000 2.536 287 S HA 0.433 4.902 4.470 -0.000 0.000 0.271 287 S C 0.819 175.404 174.600 -0.025 0.000 1.134 287 S CA -0.032 58.182 58.200 0.023 0.000 0.897 287 S CB 1.690 64.886 63.200 -0.006 0.000 1.094 287 S HN 0.930 nan 8.310 nan 0.000 0.473 288 T N -0.441 114.123 114.554 0.016 0.000 2.544 288 T HA -0.109 4.241 4.350 -0.000 0.000 0.264 288 T C 0.702 175.388 174.700 -0.024 0.000 1.096 288 T CA 1.767 63.866 62.100 -0.003 0.000 1.181 288 T CB -1.248 67.633 68.868 0.021 0.000 0.864 288 T HN 1.413 nan 8.240 nan 0.000 0.415 289 E N 0.000 120.185 120.200 -0.025 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 289 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440